Entering Gaussian System, Link 0=g16 Input=ATAVOJ.search1.gjf Output=ATAVOJ.search1.log Initial command: /rds/easybuild/noarch/apps/software/Gaussian/16.C.01-AVX2/g16/l1.exe "/rds/general/user/rzepa/ephemeral/1775661.pbs-7/Gau-1677648.inp" -scrdir="/rds/general/user/rzepa/ephemeral/1775661.pbs-7/" Entering Link 1 = /rds/easybuild/noarch/apps/software/Gaussian/16.C.01-AVX2/g16/l1.exe PID= 1677650. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-Feb-2026 ****************************************** %Chk=checkpoint.chk %NProcShared=128 Will use up to 128 processors via shared memory. %Mem=460800MB -------------------------------------------------------------- # opt freq scrf=(cpcm,solvent=dichloromethane) def2tzvpp mn15l -------------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=2,25=1,30=1,70=2101,71=1,72=9,74=-72/1,2,3; 4//1; 5/5=2,38=5,53=9/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=44,7=202,11=2,25=1,30=1,70=2105,71=1,72=9,74=-72/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=9/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ ATAVOJ ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ni 6.5775 4.6604 6.3379 S 7.26498 3.28736 4.89565 S 3.96792 1.67184 5.26795 S 3.4718 3.6524 5.0372 S 4.3551 4.8443 6.4174 N 7.3006 7.308 6.0829 N 6.1799 7.224 7.9531 N 9.0645 5.628 5.5322 N 9.4672 3.7924 6.6245 N 7.5136 6.4073 3.7162 N 5.9573 6.0044 2.2373 B 8.2953 6.8771 4.9891 C 6.7054 6.4431 6.9661 C 7.0538 8.6115 6.4951 H 7.327 9.4012 6.0437 C 6.3644 8.5555 7.6386 H 6.0579 9.2984 8.1441 C 5.5878 6.7978 9.262 C 5.9228 5.3449 9.5449 H 5.5299 5.08 10.4027 H 5.5605 4.7801 8.831 H 6.8965 5.2362 9.5847 C 4.0801 7.0109 9.2304 H 3.693 6.7325 10.0865 H 3.8878 7.9605 9.079 H 3.6894 6.4794 8.5063 C 6.2216 7.6689 10.3513 H 5.8558 7.4169 11.2249 H 7.1924 7.5356 10.3527 H 6.0217 8.6118 10.1734 C 8.4682 4.6371 6.2379 C 10.4203 5.3713 5.4239 H 11.0588 5.8993 4.9585 C 10.6653 4.242 6.0934 H 11.5119 3.8206 6.1885 C 9.3819 2.5433 7.44 C 8.0979 2.5215 8.2675 H 8.0631 1.6955 8.7942 H 8.0854 3.2938 8.8715 H 7.3225 2.5614 7.6704 C 9.4053 1.3424 6.4846 H 9.3501 0.513 7.0025 H 8.6422 1.3976 5.8723 H 10.239 1.3519 5.9694 C 10.5817 2.4951 8.3758 H 10.5389 1.6794 8.9184 H 11.4075 2.4935 7.8489 H 10.5696 3.2788 8.9635 C 6.2129 6.4851 3.4545 H 5.56 6.8338 4.0497 C 8.0957 5.8271 2.6089 H 9.0202 5.6293 2.5137 C 7.1465 5.5844 1.6851 H 7.2729 5.2011 0.8247 C 4.6297 5.9018 1.5587 C 3.5634 6.4586 2.4765 H 2.6898 6.3944 2.038 H 3.5499 5.9452 3.3106 H 3.7619 7.3981 2.6739 C 4.6962 6.7278 0.2693 H 3.8359 6.6768 -0.1963 H 4.8938 7.6622 0.49 H 5.4031 6.3729 -0.3097 C 4.3867 4.4271 1.2608 H 3.5201 4.3234 0.8142 H 5.0974 4.0902 0.6775 H 4.3838 3.9206 2.0998 C 9.3078 8.0717 4.6415 C 10.2092 8.5197 5.624 H 10.2073 8.1025 6.4771 C 11.0946 9.5449 5.3818 H 11.6944 9.8162 6.0665 C 11.1215 10.1702 4.1842 H 11.7458 10.8676 4.0217 C 10.2307 9.7829 3.1957 H 10.234 10.223 2.3537 C 9.3338 8.7484 3.4364 H 8.7205 8.5011 2.7541 S 6.48611 1.64386 4.01675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1066 estimate D2E/DX2 ! ! R2 R(1,5) 2.2314 estimate D2E/DX2 ! ! R3 R(1,13) 1.8945 estimate D2E/DX2 ! ! R4 R(1,31) 1.8935 estimate D2E/DX2 ! ! R5 R(2,79) 2.0199 estimate D2E/DX2 ! ! R6 R(3,4) 2.0547 estimate D2E/DX2 ! ! R7 R(4,5) 2.0263 estimate D2E/DX2 ! ! R8 R(6,12) 1.54 estimate D2E/DX2 ! ! R9 R(6,13) 1.372 estimate D2E/DX2 ! ! R10 R(6,14) 1.3892 estimate D2E/DX2 ! ! R11 R(7,13) 1.3639 estimate D2E/DX2 ! ! R12 R(7,16) 1.3805 estimate D2E/DX2 ! ! R13 R(7,18) 1.4985 estimate D2E/DX2 ! ! R14 R(8,12) 1.5642 estimate D2E/DX2 ! ! R15 R(8,31) 1.3548 estimate D2E/DX2 ! ! R16 R(8,32) 1.3841 estimate D2E/DX2 ! ! R17 R(9,31) 1.3642 estimate D2E/DX2 ! ! R18 R(9,34) 1.3855 estimate D2E/DX2 ! ! R19 R(9,36) 1.4942 estimate D2E/DX2 ! ! R20 R(10,12) 1.5659 estimate D2E/DX2 ! ! R21 R(10,49) 1.329 estimate D2E/DX2 ! ! R22 R(10,51) 1.379 estimate D2E/DX2 ! ! R23 R(11,49) 1.3334 estimate D2E/DX2 ! ! R24 R(11,53) 1.3768 estimate D2E/DX2 ! ! R25 R(11,55) 1.4945 estimate D2E/DX2 ! ! R26 R(12,68) 1.6041 estimate D2E/DX2 ! ! R27 R(14,15) 0.9498 estimate D2E/DX2 ! ! R28 R(14,16) 1.3364 estimate D2E/DX2 ! ! R29 R(16,17) 0.9494 estimate D2E/DX2 ! ! R30 R(18,19) 1.5176 estimate D2E/DX2 ! ! R31 R(18,23) 1.523 estimate D2E/DX2 ! ! R32 R(18,27) 1.532 estimate D2E/DX2 ! ! R33 R(19,20) 0.98 estimate D2E/DX2 ! ! R34 R(19,21) 0.9798 estimate D2E/DX2 ! ! R35 R(19,22) 0.9806 estimate D2E/DX2 ! ! R36 R(23,24) 0.9799 estimate D2E/DX2 ! ! R37 R(23,25) 0.9806 estimate D2E/DX2 ! ! R38 R(23,26) 0.9795 estimate D2E/DX2 ! ! R39 R(27,28) 0.98 estimate D2E/DX2 ! ! R40 R(27,29) 0.9799 estimate D2E/DX2 ! ! R41 R(27,30) 0.9801 estimate D2E/DX2 ! ! R42 R(32,33) 0.9503 estimate D2E/DX2 ! ! R43 R(32,34) 1.3355 estimate D2E/DX2 ! ! R44 R(34,35) 0.9504 estimate D2E/DX2 ! ! R45 R(36,37) 1.5277 estimate D2E/DX2 ! ! R46 R(36,41) 1.5348 estimate D2E/DX2 ! ! R47 R(36,45) 1.5224 estimate D2E/DX2 ! ! R48 R(37,38) 0.9803 estimate D2E/DX2 ! ! R49 R(37,39) 0.9805 estimate D2E/DX2 ! ! R50 R(37,40) 0.9795 estimate D2E/DX2 ! ! R51 R(41,42) 0.9794 estimate D2E/DX2 ! ! R52 R(41,43) 0.9799 estimate D2E/DX2 ! ! R53 R(41,44) 0.9801 estimate D2E/DX2 ! ! R54 R(45,46) 0.9806 estimate D2E/DX2 ! ! R55 R(45,47) 0.9796 estimate D2E/DX2 ! ! R56 R(45,48) 0.9797 estimate D2E/DX2 ! ! R57 R(49,50) 0.9498 estimate D2E/DX2 ! ! R58 R(51,52) 0.9502 estimate D2E/DX2 ! ! R59 R(51,53) 1.3466 estimate D2E/DX2 ! ! R60 R(53,54) 0.9504 estimate D2E/DX2 ! ! R61 R(55,56) 1.5131 estimate D2E/DX2 ! ! R62 R(55,60) 1.5327 estimate D2E/DX2 ! ! R63 R(55,64) 1.524 estimate D2E/DX2 ! ! R64 R(56,57) 0.9796 estimate D2E/DX2 ! ! R65 R(56,58) 0.9795 estimate D2E/DX2 ! ! R66 R(56,59) 0.9803 estimate D2E/DX2 ! ! R67 R(60,61) 0.9795 estimate D2E/DX2 ! ! R68 R(60,62) 0.9802 estimate D2E/DX2 ! ! R69 R(60,63) 0.9803 estimate D2E/DX2 ! ! R70 R(64,65) 0.9804 estimate D2E/DX2 ! ! R71 R(64,66) 0.9792 estimate D2E/DX2 ! ! R72 R(64,67) 0.98 estimate D2E/DX2 ! ! R73 R(68,69) 1.4066 estimate D2E/DX2 ! ! R74 R(68,77) 1.3823 estimate D2E/DX2 ! ! R75 R(69,70) 0.9497 estimate D2E/DX2 ! ! R76 R(69,71) 1.3761 estimate D2E/DX2 ! ! R77 R(71,72) 0.9498 estimate D2E/DX2 ! ! R78 R(71,73) 1.3513 estimate D2E/DX2 ! ! R79 R(73,74) 0.95 estimate D2E/DX2 ! ! R80 R(73,75) 1.3859 estimate D2E/DX2 ! ! R81 R(75,76) 0.9501 estimate D2E/DX2 ! ! R82 R(75,77) 1.3902 estimate D2E/DX2 ! ! R83 R(77,78) 0.9502 estimate D2E/DX2 ! ! A1 A(2,1,5) 113.7737 estimate D2E/DX2 ! ! A2 A(2,1,13) 144.915 estimate D2E/DX2 ! ! A3 A(2,1,31) 68.2823 estimate D2E/DX2 ! ! A4 A(5,1,13) 88.7322 estimate D2E/DX2 ! ! A5 A(13,1,31) 87.8038 estimate D2E/DX2 ! ! A6 A(1,2,79) 134.616 estimate D2E/DX2 ! ! A7 A(3,4,5) 112.6582 estimate D2E/DX2 ! ! A8 A(1,5,4) 111.1872 estimate D2E/DX2 ! ! A9 A(12,6,13) 124.1286 estimate D2E/DX2 ! ! A10 A(12,6,14) 126.0183 estimate D2E/DX2 ! ! A11 A(13,6,14) 108.8702 estimate D2E/DX2 ! ! A12 A(13,7,16) 109.6258 estimate D2E/DX2 ! ! A13 A(13,7,18) 128.4271 estimate D2E/DX2 ! ! A14 A(16,7,18) 121.7436 estimate D2E/DX2 ! ! A15 A(12,8,31) 123.2617 estimate D2E/DX2 ! ! A16 A(12,8,32) 127.0564 estimate D2E/DX2 ! ! A17 A(31,8,32) 109.6481 estimate D2E/DX2 ! ! A18 A(31,9,34) 108.8862 estimate D2E/DX2 ! ! A19 A(31,9,36) 129.0874 estimate D2E/DX2 ! ! A20 A(34,9,36) 121.9956 estimate D2E/DX2 ! ! A21 A(12,10,49) 129.1281 estimate D2E/DX2 ! ! A22 A(12,10,51) 124.6278 estimate D2E/DX2 ! ! A23 A(49,10,51) 106.2385 estimate D2E/DX2 ! ! A24 A(49,11,53) 108.0911 estimate D2E/DX2 ! ! A25 A(49,11,55) 127.5549 estimate D2E/DX2 ! ! A26 A(53,11,55) 124.349 estimate D2E/DX2 ! ! A27 A(6,12,8) 107.125 estimate D2E/DX2 ! ! A28 A(6,12,10) 109.8084 estimate D2E/DX2 ! ! A29 A(6,12,68) 110.6857 estimate D2E/DX2 ! ! A30 A(8,12,10) 106.7462 estimate D2E/DX2 ! ! A31 A(8,12,68) 111.0718 estimate D2E/DX2 ! ! A32 A(10,12,68) 111.2465 estimate D2E/DX2 ! ! A33 A(1,13,6) 114.1441 estimate D2E/DX2 ! ! A34 A(1,13,7) 138.8284 estimate D2E/DX2 ! ! A35 A(6,13,7) 105.7874 estimate D2E/DX2 ! ! A36 A(6,14,15) 126.0188 estimate D2E/DX2 ! ! A37 A(6,14,16) 107.8309 estimate D2E/DX2 ! ! A38 A(15,14,16) 126.1503 estimate D2E/DX2 ! ! A39 A(7,16,14) 107.7151 estimate D2E/DX2 ! ! A40 A(7,16,17) 126.1756 estimate D2E/DX2 ! ! A41 A(14,16,17) 126.1093 estimate D2E/DX2 ! ! A42 A(7,18,19) 110.3587 estimate D2E/DX2 ! ! A43 A(7,18,23) 109.4656 estimate D2E/DX2 ! ! A44 A(7,18,27) 107.2102 estimate D2E/DX2 ! ! A45 A(19,18,23) 110.8757 estimate D2E/DX2 ! ! A46 A(19,18,27) 108.6922 estimate D2E/DX2 ! ! A47 A(23,18,27) 110.1657 estimate D2E/DX2 ! ! A48 A(18,19,20) 109.4784 estimate D2E/DX2 ! ! A49 A(18,19,21) 109.538 estimate D2E/DX2 ! ! A50 A(18,19,22) 109.4443 estimate D2E/DX2 ! ! A51 A(20,19,21) 109.4949 estimate D2E/DX2 ! ! A52 A(20,19,22) 109.4284 estimate D2E/DX2 ! ! A53 A(21,19,22) 109.4432 estimate D2E/DX2 ! ! A54 A(18,23,24) 109.4618 estimate D2E/DX2 ! ! A55 A(18,23,25) 109.4401 estimate D2E/DX2 ! ! A56 A(18,23,26) 109.5284 estimate D2E/DX2 ! ! A57 A(24,23,25) 109.4223 estimate D2E/DX2 ! ! A58 A(24,23,26) 109.518 estimate D2E/DX2 ! ! A59 A(25,23,26) 109.4566 estimate D2E/DX2 ! ! A60 A(18,27,28) 109.4618 estimate D2E/DX2 ! ! A61 A(18,27,29) 109.4828 estimate D2E/DX2 ! ! A62 A(18,27,30) 109.4852 estimate D2E/DX2 ! ! A63 A(28,27,29) 109.4829 estimate D2E/DX2 ! ! A64 A(28,27,30) 109.4527 estimate D2E/DX2 ! ! A65 A(29,27,30) 109.4618 estimate D2E/DX2 ! ! A66 A(1,31,8) 117.2583 estimate D2E/DX2 ! ! A67 A(1,31,9) 136.3762 estimate D2E/DX2 ! ! A68 A(8,31,9) 106.1518 estimate D2E/DX2 ! ! A69 A(8,32,33) 126.4 estimate D2E/DX2 ! ! A70 A(8,32,34) 107.2953 estimate D2E/DX2 ! ! A71 A(33,32,34) 126.3047 estimate D2E/DX2 ! ! A72 A(9,34,32) 107.9341 estimate D2E/DX2 ! ! A73 A(9,34,35) 126.0167 estimate D2E/DX2 ! ! A74 A(32,34,35) 126.0491 estimate D2E/DX2 ! ! A75 A(9,36,37) 110.8266 estimate D2E/DX2 ! ! A76 A(9,36,41) 108.2702 estimate D2E/DX2 ! ! A77 A(9,36,45) 108.48 estimate D2E/DX2 ! ! A78 A(37,36,41) 109.806 estimate D2E/DX2 ! ! A79 A(37,36,45) 109.207 estimate D2E/DX2 ! ! A80 A(41,36,45) 110.2348 estimate D2E/DX2 ! ! A81 A(36,37,38) 109.445 estimate D2E/DX2 ! ! A82 A(36,37,39) 109.4594 estimate D2E/DX2 ! ! A83 A(36,37,40) 109.5468 estimate D2E/DX2 ! ! A84 A(38,37,39) 109.4062 estimate D2E/DX2 ! ! A85 A(38,37,40) 109.4979 estimate D2E/DX2 ! ! A86 A(39,37,40) 109.4719 estimate D2E/DX2 ! ! A87 A(36,41,42) 109.4267 estimate D2E/DX2 ! ! A88 A(36,41,43) 109.4519 estimate D2E/DX2 ! ! A89 A(36,41,44) 109.4276 estimate D2E/DX2 ! ! A90 A(42,41,43) 109.5258 estimate D2E/DX2 ! ! A91 A(42,41,44) 109.5196 estimate D2E/DX2 ! ! A92 A(43,41,44) 109.4758 estimate D2E/DX2 ! ! A93 A(36,45,46) 109.3945 estimate D2E/DX2 ! ! A94 A(36,45,47) 109.5002 estimate D2E/DX2 ! ! A95 A(36,45,48) 109.4936 estimate D2E/DX2 ! ! A96 A(46,45,47) 109.4546 estimate D2E/DX2 ! ! A97 A(46,45,48) 109.4483 estimate D2E/DX2 ! ! A98 A(47,45,48) 109.536 estimate D2E/DX2 ! ! A99 A(10,49,11) 110.2578 estimate D2E/DX2 ! ! A100 A(10,49,50) 124.8088 estimate D2E/DX2 ! ! A101 A(11,49,50) 124.9333 estimate D2E/DX2 ! ! A102 A(10,51,52) 125.362 estimate D2E/DX2 ! ! A103 A(10,51,53) 109.2174 estimate D2E/DX2 ! ! A104 A(52,51,53) 125.4206 estimate D2E/DX2 ! ! A105 A(11,53,51) 106.1838 estimate D2E/DX2 ! ! A106 A(11,53,54) 126.9439 estimate D2E/DX2 ! ! A107 A(51,53,54) 126.8722 estimate D2E/DX2 ! ! A108 A(11,55,56) 108.9858 estimate D2E/DX2 ! ! A109 A(11,55,60) 107.8449 estimate D2E/DX2 ! ! A110 A(11,55,64) 107.2674 estimate D2E/DX2 ! ! A111 A(56,55,60) 110.032 estimate D2E/DX2 ! ! A112 A(56,55,64) 111.2412 estimate D2E/DX2 ! ! A113 A(60,55,64) 111.3434 estimate D2E/DX2 ! ! A114 A(55,56,57) 109.4409 estimate D2E/DX2 ! ! A115 A(55,56,58) 109.4727 estimate D2E/DX2 ! ! A116 A(55,56,59) 109.3973 estimate D2E/DX2 ! ! A117 A(57,56,58) 109.5444 estimate D2E/DX2 ! ! A118 A(57,56,59) 109.4829 estimate D2E/DX2 ! ! A119 A(58,56,59) 109.4891 estimate D2E/DX2 ! ! A120 A(55,60,61) 109.4936 estimate D2E/DX2 ! ! A121 A(55,60,62) 109.454 estimate D2E/DX2 ! ! A122 A(55,60,63) 109.4551 estimate D2E/DX2 ! ! A123 A(61,60,62) 109.4932 estimate D2E/DX2 ! ! A124 A(61,60,63) 109.4963 estimate D2E/DX2 ! ! A125 A(62,60,63) 109.435 estimate D2E/DX2 ! ! A126 A(55,64,65) 109.4106 estimate D2E/DX2 ! ! A127 A(55,64,66) 109.49 estimate D2E/DX2 ! ! A128 A(55,64,67) 109.465 estimate D2E/DX2 ! ! A129 A(65,64,66) 109.4996 estimate D2E/DX2 ! ! A130 A(65,64,67) 109.4321 estimate D2E/DX2 ! ! A131 A(66,64,67) 109.5298 estimate D2E/DX2 ! ! A132 A(12,68,69) 119.3623 estimate D2E/DX2 ! ! A133 A(12,68,77) 124.4269 estimate D2E/DX2 ! ! A134 A(69,68,77) 116.1654 estimate D2E/DX2 ! ! A135 A(68,69,70) 119.0958 estimate D2E/DX2 ! ! A136 A(68,69,71) 121.7806 estimate D2E/DX2 ! ! A137 A(70,69,71) 119.1236 estimate D2E/DX2 ! ! A138 A(69,71,72) 119.487 estimate D2E/DX2 ! ! A139 A(69,71,73) 120.9003 estimate D2E/DX2 ! ! A140 A(72,71,73) 119.6127 estimate D2E/DX2 ! ! A141 A(71,73,74) 120.29 estimate D2E/DX2 ! ! A142 A(71,73,75) 119.3425 estimate D2E/DX2 ! ! A143 A(74,73,75) 120.3674 estimate D2E/DX2 ! ! A144 A(73,75,76) 120.0289 estimate D2E/DX2 ! ! A145 A(73,75,77) 119.9447 estimate D2E/DX2 ! ! A146 A(76,75,77) 120.0263 estimate D2E/DX2 ! ! A147 A(68,77,75) 121.8278 estimate D2E/DX2 ! ! A148 A(68,77,78) 119.1081 estimate D2E/DX2 ! ! A149 A(75,77,78) 119.0639 estimate D2E/DX2 ! ! A150 L(5,1,31,2,-1) 182.056 estimate D2E/DX2 ! ! A151 L(5,1,31,2,-2) 176.1039 estimate D2E/DX2 ! ! D1 D(5,1,2,79) -26.1775 estimate D2E/DX2 ! ! D2 D(13,1,2,79) -151.9847 estimate D2E/DX2 ! ! D3 D(31,1,2,79) 157.7185 estimate D2E/DX2 ! ! D4 D(2,1,5,4) -1.0155 estimate D2E/DX2 ! ! D5 D(13,1,5,4) 151.1924 estimate D2E/DX2 ! ! D6 D(2,1,13,6) 15.2134 estimate D2E/DX2 ! ! D7 D(2,1,13,7) -179.8939 estimate D2E/DX2 ! ! D8 D(5,1,13,6) -116.854 estimate D2E/DX2 ! ! D9 D(5,1,13,7) 48.0387 estimate D2E/DX2 ! ! D10 D(31,1,13,6) 60.8795 estimate D2E/DX2 ! ! D11 D(31,1,13,7) -134.2278 estimate D2E/DX2 ! ! D12 D(2,1,31,8) 100.178 estimate D2E/DX2 ! ! D13 D(2,1,31,9) -73.6271 estimate D2E/DX2 ! ! D14 D(13,1,31,8) -53.5554 estimate D2E/DX2 ! ! D15 D(13,1,31,9) 132.6395 estimate D2E/DX2 ! ! D16 D(3,4,5,1) 58.0644 estimate D2E/DX2 ! ! D17 D(13,6,12,8) -30.9034 estimate D2E/DX2 ! ! D18 D(13,6,12,10) 84.6556 estimate D2E/DX2 ! ! D19 D(13,6,12,68) -152.134 estimate D2E/DX2 ! ! D20 D(14,6,12,8) 136.4734 estimate D2E/DX2 ! ! D21 D(14,6,12,10) -107.9675 estimate D2E/DX2 ! ! D22 D(14,6,12,68) 15.2429 estimate D2E/DX2 ! ! D23 D(12,6,13,1) -24.9792 estimate D2E/DX2 ! ! D24 D(12,6,13,7) 165.2916 estimate D2E/DX2 ! ! D25 D(14,6,13,1) 165.7868 estimate D2E/DX2 ! ! D26 D(14,6,13,7) -3.9424 estimate D2E/DX2 ! ! D27 D(12,6,14,15) 13.3487 estimate D2E/DX2 ! ! D28 D(12,6,14,16) -166.647 estimate D2E/DX2 ! ! D29 D(13,6,14,15) -177.6727 estimate D2E/DX2 ! ! D30 D(13,6,14,16) 2.3316 estimate D2E/DX2 ! ! D31 D(16,7,13,1) -161.5617 estimate D2E/DX2 ! ! D32 D(16,7,13,6) 4.1293 estimate D2E/DX2 ! ! D33 D(18,7,13,1) 23.6207 estimate D2E/DX2 ! ! D34 D(18,7,13,6) -170.6883 estimate D2E/DX2 ! ! D35 D(13,7,16,14) -2.7803 estimate D2E/DX2 ! ! D36 D(13,7,16,17) 177.299 estimate D2E/DX2 ! ! D37 D(18,7,16,14) 172.4467 estimate D2E/DX2 ! ! D38 D(18,7,16,17) -7.474 estimate D2E/DX2 ! ! D39 D(13,7,18,19) 13.3821 estimate D2E/DX2 ! ! D40 D(13,7,18,23) -108.913 estimate D2E/DX2 ! ! D41 D(13,7,18,27) 131.5983 estimate D2E/DX2 ! ! D42 D(16,7,18,19) -160.8762 estimate D2E/DX2 ! ! D43 D(16,7,18,23) 76.8287 estimate D2E/DX2 ! ! D44 D(16,7,18,27) -42.66 estimate D2E/DX2 ! ! D45 D(31,8,12,6) 40.1148 estimate D2E/DX2 ! ! D46 D(31,8,12,10) -77.4668 estimate D2E/DX2 ! ! D47 D(31,8,12,68) 161.1014 estimate D2E/DX2 ! ! D48 D(32,8,12,6) -137.5486 estimate D2E/DX2 ! ! D49 D(32,8,12,10) 104.8697 estimate D2E/DX2 ! ! D50 D(32,8,12,68) -16.5621 estimate D2E/DX2 ! ! D51 D(12,8,31,1) 9.2264 estimate D2E/DX2 ! ! D52 D(12,8,31,9) -175.219 estimate D2E/DX2 ! ! D53 D(32,8,31,1) -172.7534 estimate D2E/DX2 ! ! D54 D(32,8,31,9) 2.8012 estimate D2E/DX2 ! ! D55 D(12,8,32,33) -3.8228 estimate D2E/DX2 ! ! D56 D(12,8,32,34) 176.2707 estimate D2E/DX2 ! ! D57 D(31,8,32,33) 178.2516 estimate D2E/DX2 ! ! D58 D(31,8,32,34) -1.6549 estimate D2E/DX2 ! ! D59 D(34,9,31,1) 171.3763 estimate D2E/DX2 ! ! D60 D(34,9,31,8) -2.8921 estimate D2E/DX2 ! ! D61 D(36,9,31,1) -6.6027 estimate D2E/DX2 ! ! D62 D(36,9,31,8) 179.1289 estimate D2E/DX2 ! ! D63 D(31,9,34,32) 1.9333 estimate D2E/DX2 ! ! D64 D(31,9,34,35) -178.0342 estimate D2E/DX2 ! ! D65 D(36,9,34,32) -179.9163 estimate D2E/DX2 ! ! D66 D(36,9,34,35) 0.1162 estimate D2E/DX2 ! ! D67 D(31,9,36,37) -20.9923 estimate D2E/DX2 ! ! D68 D(31,9,36,41) 99.4954 estimate D2E/DX2 ! ! D69 D(31,9,36,45) -140.8765 estimate D2E/DX2 ! ! D70 D(34,9,36,37) 161.2625 estimate D2E/DX2 ! ! D71 D(34,9,36,41) -78.2497 estimate D2E/DX2 ! ! D72 D(34,9,36,45) 41.3783 estimate D2E/DX2 ! ! D73 D(49,10,12,6) 8.1212 estimate D2E/DX2 ! ! D74 D(49,10,12,8) 123.9203 estimate D2E/DX2 ! ! D75 D(49,10,12,68) -114.7588 estimate D2E/DX2 ! ! D76 D(51,10,12,6) -172.8568 estimate D2E/DX2 ! ! D77 D(51,10,12,8) -57.0578 estimate D2E/DX2 ! ! D78 D(51,10,12,68) 64.2631 estimate D2E/DX2 ! ! D79 D(12,10,49,11) 178.197 estimate D2E/DX2 ! ! D80 D(12,10,49,50) -1.7679 estimate D2E/DX2 ! ! D81 D(51,10,49,11) -0.9648 estimate D2E/DX2 ! ! D82 D(51,10,49,50) 179.0704 estimate D2E/DX2 ! ! D83 D(12,10,51,52) 1.9444 estimate D2E/DX2 ! ! D84 D(12,10,51,53) -178.111 estimate D2E/DX2 ! ! D85 D(49,10,51,52) -178.8458 estimate D2E/DX2 ! ! D86 D(49,10,51,53) 1.0987 estimate D2E/DX2 ! ! D87 D(53,11,49,10) 0.4845 estimate D2E/DX2 ! ! D88 D(53,11,49,50) -179.5508 estimate D2E/DX2 ! ! D89 D(55,11,49,10) 179.694 estimate D2E/DX2 ! ! D90 D(55,11,49,50) -0.3412 estimate D2E/DX2 ! ! D91 D(49,11,53,51) 0.2133 estimate D2E/DX2 ! ! D92 D(49,11,53,54) -179.7253 estimate D2E/DX2 ! ! D93 D(55,11,53,51) -179.0276 estimate D2E/DX2 ! ! D94 D(55,11,53,54) 1.0337 estimate D2E/DX2 ! ! D95 D(49,11,55,56) 0.6811 estimate D2E/DX2 ! ! D96 D(49,11,55,60) 120.1085 estimate D2E/DX2 ! ! D97 D(49,11,55,64) -119.8606 estimate D2E/DX2 ! ! D98 D(53,11,55,56) 179.771 estimate D2E/DX2 ! ! D99 D(53,11,55,60) -60.8016 estimate D2E/DX2 ! ! D100 D(53,11,55,64) 59.2293 estimate D2E/DX2 ! ! D101 D(6,12,68,69) 65.0051 estimate D2E/DX2 ! ! D102 D(6,12,68,77) -112.4489 estimate D2E/DX2 ! ! D103 D(8,12,68,69) -53.8625 estimate D2E/DX2 ! ! D104 D(8,12,68,77) 128.6834 estimate D2E/DX2 ! ! D105 D(10,12,68,69) -172.6203 estimate D2E/DX2 ! ! D106 D(10,12,68,77) 9.9256 estimate D2E/DX2 ! ! D107 D(6,14,16,7) 0.254 estimate D2E/DX2 ! ! D108 D(6,14,16,17) -179.8252 estimate D2E/DX2 ! ! D109 D(15,14,16,7) -179.7418 estimate D2E/DX2 ! ! D110 D(15,14,16,17) 0.179 estimate D2E/DX2 ! ! D111 D(7,18,19,20) 179.9978 estimate D2E/DX2 ! ! D112 D(7,18,19,21) -59.9278 estimate D2E/DX2 ! ! D113 D(7,18,19,22) 60.0623 estimate D2E/DX2 ! ! D114 D(23,18,19,20) -58.54 estimate D2E/DX2 ! ! D115 D(23,18,19,21) 61.5344 estimate D2E/DX2 ! ! D116 D(23,18,19,22) -178.4755 estimate D2E/DX2 ! ! D117 D(27,18,19,20) 62.6938 estimate D2E/DX2 ! ! D118 D(27,18,19,21) -177.2317 estimate D2E/DX2 ! ! D119 D(27,18,19,22) -57.2417 estimate D2E/DX2 ! ! D120 D(7,18,23,24) -179.978 estimate D2E/DX2 ! ! D121 D(7,18,23,25) -60.0627 estimate D2E/DX2 ! ! D122 D(7,18,23,26) 59.9354 estimate D2E/DX2 ! ! D123 D(19,18,23,24) 58.0365 estimate D2E/DX2 ! ! D124 D(19,18,23,25) 177.9518 estimate D2E/DX2 ! ! D125 D(19,18,23,26) -62.0502 estimate D2E/DX2 ! ! D126 D(27,18,23,24) -62.3254 estimate D2E/DX2 ! ! D127 D(27,18,23,25) 57.59 estimate D2E/DX2 ! ! D128 D(27,18,23,26) 177.588 estimate D2E/DX2 ! ! D129 D(7,18,27,28) 179.9798 estimate D2E/DX2 ! ! D130 D(7,18,27,29) -60.0046 estimate D2E/DX2 ! ! D131 D(7,18,27,30) 59.9996 estimate D2E/DX2 ! ! D132 D(19,18,27,28) -60.727 estimate D2E/DX2 ! ! D133 D(19,18,27,29) 59.2887 estimate D2E/DX2 ! ! D134 D(19,18,27,30) 179.2929 estimate D2E/DX2 ! ! D135 D(23,18,27,28) 60.9413 estimate D2E/DX2 ! ! D136 D(23,18,27,29) -179.043 estimate D2E/DX2 ! ! D137 D(23,18,27,30) -59.0388 estimate D2E/DX2 ! ! D138 D(8,32,34,9) -0.1797 estimate D2E/DX2 ! ! D139 D(8,32,34,35) 179.7878 estimate D2E/DX2 ! ! D140 D(33,32,34,9) 179.9137 estimate D2E/DX2 ! ! D141 D(33,32,34,35) -0.1188 estimate D2E/DX2 ! ! D142 D(9,36,37,38) -179.9474 estimate D2E/DX2 ! ! D143 D(9,36,37,39) -60.0502 estimate D2E/DX2 ! ! D144 D(9,36,37,40) 59.9896 estimate D2E/DX2 ! ! D145 D(41,36,37,38) 60.4817 estimate D2E/DX2 ! ! D146 D(41,36,37,39) -179.6212 estimate D2E/DX2 ! ! D147 D(41,36,37,40) -59.5813 estimate D2E/DX2 ! ! D148 D(45,36,37,38) -60.4988 estimate D2E/DX2 ! ! D149 D(45,36,37,39) 59.3983 estimate D2E/DX2 ! ! D150 D(45,36,37,40) 179.4382 estimate D2E/DX2 ! ! D151 D(9,36,41,42) 179.9994 estimate D2E/DX2 ! ! D152 D(9,36,41,43) -59.9729 estimate D2E/DX2 ! ! D153 D(9,36,41,44) 59.9942 estimate D2E/DX2 ! ! D154 D(37,36,41,42) -58.8791 estimate D2E/DX2 ! ! D155 D(37,36,41,43) 61.1486 estimate D2E/DX2 ! ! D156 D(37,36,41,44) -178.8843 estimate D2E/DX2 ! ! D157 D(45,36,41,42) 61.4802 estimate D2E/DX2 ! ! D158 D(45,36,41,43) -178.4921 estimate D2E/DX2 ! ! D159 D(45,36,41,44) -58.525 estimate D2E/DX2 ! ! D160 D(9,36,45,46) 179.9847 estimate D2E/DX2 ! ! D161 D(9,36,45,47) -60.0649 estimate D2E/DX2 ! ! D162 D(9,36,45,48) 60.046 estimate D2E/DX2 ! ! D163 D(37,36,45,46) 59.0943 estimate D2E/DX2 ! ! D164 D(37,36,45,47) 179.0447 estimate D2E/DX2 ! ! D165 D(37,36,45,48) -60.8444 estimate D2E/DX2 ! ! D166 D(41,36,45,46) -61.6247 estimate D2E/DX2 ! ! D167 D(41,36,45,47) 58.3258 estimate D2E/DX2 ! ! D168 D(41,36,45,48) 178.4367 estimate D2E/DX2 ! ! D169 D(10,51,53,11) -0.8067 estimate D2E/DX2 ! ! D170 D(10,51,53,54) 179.132 estimate D2E/DX2 ! ! D171 D(52,51,53,11) 179.1378 estimate D2E/DX2 ! ! D172 D(52,51,53,54) -0.9234 estimate D2E/DX2 ! ! D173 D(11,55,56,57) -179.9888 estimate D2E/DX2 ! ! D174 D(11,55,56,58) -59.9169 estimate D2E/DX2 ! ! D175 D(11,55,56,59) 60.0607 estimate D2E/DX2 ! ! D176 D(60,55,56,57) 61.9522 estimate D2E/DX2 ! ! D177 D(60,55,56,58) -177.9758 estimate D2E/DX2 ! ! D178 D(60,55,56,59) -57.9983 estimate D2E/DX2 ! ! D179 D(64,55,56,57) -61.9206 estimate D2E/DX2 ! ! D180 D(64,55,56,58) 58.1513 estimate D2E/DX2 ! ! D181 D(64,55,56,59) 178.1289 estimate D2E/DX2 ! ! D182 D(11,55,60,61) 179.9723 estimate D2E/DX2 ! ! D183 D(11,55,60,62) -59.9976 estimate D2E/DX2 ! ! D184 D(11,55,60,63) 59.9377 estimate D2E/DX2 ! ! D185 D(56,55,60,61) -61.2664 estimate D2E/DX2 ! ! D186 D(56,55,60,62) 58.7637 estimate D2E/DX2 ! ! D187 D(56,55,60,63) 178.699 estimate D2E/DX2 ! ! D188 D(64,55,60,61) 62.547 estimate D2E/DX2 ! ! D189 D(64,55,60,62) -177.4229 estimate D2E/DX2 ! ! D190 D(64,55,60,63) -57.4876 estimate D2E/DX2 ! ! D191 D(11,55,64,65) 179.9591 estimate D2E/DX2 ! ! D192 D(11,55,64,66) -60.0317 estimate D2E/DX2 ! ! D193 D(11,55,64,67) 60.0478 estimate D2E/DX2 ! ! D194 D(56,55,64,65) 60.8585 estimate D2E/DX2 ! ! D195 D(56,55,64,66) -179.1324 estimate D2E/DX2 ! ! D196 D(56,55,64,67) -59.0528 estimate D2E/DX2 ! ! D197 D(60,55,64,65) -62.2661 estimate D2E/DX2 ! ! D198 D(60,55,64,66) 57.743 estimate D2E/DX2 ! ! D199 D(60,55,64,67) 177.8226 estimate D2E/DX2 ! ! D200 D(12,68,69,70) 0.4057 estimate D2E/DX2 ! ! D201 D(12,68,69,71) -179.6746 estimate D2E/DX2 ! ! D202 D(77,68,69,70) 178.066 estimate D2E/DX2 ! ! D203 D(77,68,69,71) -2.0143 estimate D2E/DX2 ! ! D204 D(12,68,77,75) 179.5955 estimate D2E/DX2 ! ! D205 D(12,68,77,78) -0.2698 estimate D2E/DX2 ! ! D206 D(69,68,77,75) 2.0677 estimate D2E/DX2 ! ! D207 D(69,68,77,78) -177.7976 estimate D2E/DX2 ! ! D208 D(68,69,71,72) -179.4588 estimate D2E/DX2 ! ! D209 D(68,69,71,73) 0.5637 estimate D2E/DX2 ! ! D210 D(70,69,71,72) 0.4609 estimate D2E/DX2 ! ! D211 D(70,69,71,73) -179.5166 estimate D2E/DX2 ! ! D212 D(69,71,73,74) -179.0154 estimate D2E/DX2 ! ! D213 D(69,71,73,75) 0.9105 estimate D2E/DX2 ! ! D214 D(72,71,73,74) 1.0071 estimate D2E/DX2 ! ! D215 D(72,71,73,75) -179.0669 estimate D2E/DX2 ! ! D216 D(71,73,75,76) 179.2574 estimate D2E/DX2 ! ! D217 D(71,73,75,77) -0.8502 estimate D2E/DX2 ! ! D218 D(74,73,75,76) -0.8168 estimate D2E/DX2 ! ! D219 D(74,73,75,77) 179.0757 estimate D2E/DX2 ! ! D220 D(73,75,77,68) -0.7046 estimate D2E/DX2 ! ! D221 D(73,75,77,78) 179.1608 estimate D2E/DX2 ! ! D222 D(76,75,77,68) 179.1879 estimate D2E/DX2 ! ! D223 D(76,75,77,78) -0.9467 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 467 maximum allowed number of steps= 474. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.693593 -0.929930 0.221687 2 16 0 -1.388127 -0.225353 -1.638196 3 16 0 -4.747425 -0.347677 -0.115302 4 16 0 -3.644941 0.636355 1.312352 5 16 0 -2.038255 -0.431895 1.931379 6 7 0 1.713733 0.018762 1.171660 7 7 0 1.088592 -1.462890 2.646305 8 7 0 1.603132 -0.441118 -1.280541 9 7 0 0.630947 -2.143526 -2.219360 10 7 0 0.956728 1.834918 -0.436575 11 7 0 -0.529703 3.410364 -0.153670 12 5 0 1.953180 0.647761 -0.213449 13 6 0 0.766968 -0.940499 1.428196 14 6 0 2.549118 0.132176 2.275834 15 1 0 3.268128 0.745273 2.371560 16 6 0 2.160681 -0.774342 3.177689 17 1 0 2.552812 -0.919172 4.030115 18 6 0 0.509367 -2.666225 3.325961 19 6 0 -0.307414 -3.485385 2.343606 20 1 0 -0.679661 -4.268089 2.800957 21 1 0 -1.037083 -2.937315 1.987073 22 1 0 0.268483 -3.781215 1.607184 23 6 0 -0.346400 -2.220712 4.504415 24 1 0 -0.724870 -3.007685 4.949044 25 1 0 0.208634 -1.722071 5.140760 26 1 0 -1.071594 -1.645718 4.183581 27 6 0 1.683798 -3.517965 3.818242 28 1 0 1.340770 -4.317041 4.270238 29 1 0 2.235808 -3.786195 3.054329 30 1 0 2.226162 -2.995572 4.445630 31 6 0 0.545140 -1.279709 -1.167011 32 6 0 2.311115 -0.738351 -2.432161 33 1 0 3.080688 -0.283308 -2.754275 34 6 0 1.710915 -1.782786 -3.008781 35 1 0 1.977091 -2.204137 -3.818081 36 6 0 -0.263974 -3.285649 -2.576064 37 6 0 -1.056944 -3.755416 -1.357703 38 1 0 -1.635525 -4.504130 -1.613771 39 1 0 -0.436481 -4.047964 -0.657088 40 1 0 -1.606444 -3.018197 -1.020177 41 6 0 -1.227739 -2.816836 -3.674641 42 1 0 -1.823361 -3.553956 -3.921747 43 1 0 -1.759263 -2.063442 -3.342739 44 1 0 -0.714081 -2.533576 -4.459813 45 6 0 0.597437 -4.432739 -3.085691 46 1 0 0.022671 -5.190734 -3.323809 47 1 0 1.096466 -4.140660 -3.876407 48 1 0 1.224928 -4.706675 -2.385022 49 6 0 0.116960 2.398405 0.425766 50 1 0 -0.004003 2.119741 1.325681 51 6 0 0.808688 2.521170 -1.623473 52 1 0 1.272564 2.330446 -2.430524 53 6 0 -0.097847 3.503003 -1.457679 54 1 0 -0.381379 4.133438 -2.109864 55 6 0 -1.561951 4.301305 0.458075 56 6 0 -1.774272 3.891612 1.899064 57 1 0 -2.450279 4.471628 2.306712 58 1 0 -2.077770 2.960887 1.932597 59 1 0 -0.930137 3.978249 2.389941 60 6 0 -1.038420 5.740382 0.393073 61 1 0 -1.698517 6.346530 0.788493 62 1 0 -0.196312 5.804215 0.890704 63 1 0 -0.884245 5.989783 -0.542305 64 6 0 -2.839849 4.138659 -0.356208 65 1 0 -3.541052 4.711332 0.020037 66 1 0 -2.670311 4.397113 -1.285344 67 1 0 -3.130681 3.203319 -0.324178 68 6 0 3.475569 1.131178 -0.360719 69 6 0 4.507077 0.174946 -0.348734 70 1 0 4.284050 -0.743798 -0.259249 71 6 0 5.830227 0.534713 -0.464791 72 1 0 6.499968 -0.138791 -0.460501 73 6 0 6.188706 1.832099 -0.584175 74 1 0 7.103745 2.069723 -0.677782 75 6 0 5.208372 2.811593 -0.570217 76 1 0 5.450301 3.727485 -0.642846 77 6 0 3.870527 2.452739 -0.452105 78 1 0 3.209652 3.135131 -0.431769 79 16 0 -3.207145 0.210109 -2.400900 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0836757 0.0737071 0.0635841 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7446.8066325100 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187903 LenP2D= 361107. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 4.30D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 78520368. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 4605. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2820 2333. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3861 1704. EnCoef did 3 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 1 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 1 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.02195 SCF Done: E(RMN15L) = -4903.72331858 A.U. after 21 cycles NFock= 21 Conv=0.17D-08 -V/T= 2.0017 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -299.33222 -88.63542 -88.60123 -88.58468 -88.57257 Alpha occ. eigenvalues -- -88.56523 -35.53081 -31.11679 -31.11515 -31.08824 Alpha occ. eigenvalues -- -14.34573 -14.31996 -14.31647 -14.31483 -14.29331 Alpha occ. eigenvalues -- -14.29060 -10.21779 -10.20624 -10.20417 -10.19847 Alpha occ. eigenvalues -- -10.19387 -10.19119 -10.16973 -10.16703 -10.15097 Alpha occ. eigenvalues -- -10.15069 -10.15001 -10.14962 -10.11650 -10.11570 Alpha occ. eigenvalues -- -10.11518 -10.11345 -10.11279 -10.11101 -10.09818 Alpha occ. eigenvalues -- -10.09735 -10.09443 -10.09121 -10.08940 -10.08600 Alpha occ. eigenvalues -- -10.08561 -10.08487 -10.07825 -7.96596 -7.93345 Alpha occ. eigenvalues -- -7.91756 -7.90827 -7.90088 -6.75078 -5.90637 Alpha occ. eigenvalues -- -5.90110 -5.89669 -5.87347 -5.87141 -5.86183 Alpha occ. eigenvalues -- -5.85819 -5.85544 -5.85004 -5.84527 -5.84306 Alpha occ. eigenvalues -- -5.84101 -5.83909 -5.83518 -5.82988 -3.98822 Alpha occ. eigenvalues -- -2.60172 -2.59729 -2.55809 -1.07746 -1.04662 Alpha occ. eigenvalues -- -1.04074 -0.95382 -0.92824 -0.91724 -0.86217 Alpha occ. eigenvalues -- -0.83554 -0.82164 -0.81511 -0.79150 -0.78274 Alpha occ. eigenvalues -- -0.77201 -0.76303 -0.75719 -0.75112 -0.73017 Alpha occ. eigenvalues -- -0.72845 -0.72774 -0.72043 -0.71976 -0.71673 Alpha occ. eigenvalues -- -0.71223 -0.67041 -0.66688 -0.64758 -0.63711 Alpha occ. eigenvalues -- -0.63094 -0.62139 -0.61360 -0.61038 -0.60270 Alpha occ. eigenvalues -- -0.60019 -0.58426 -0.55951 -0.55137 -0.54460 Alpha occ. eigenvalues -- -0.53815 -0.52796 -0.51789 -0.51390 -0.48734 Alpha occ. eigenvalues -- -0.48063 -0.47465 -0.46901 -0.46437 -0.46188 Alpha occ. eigenvalues -- -0.45799 -0.45663 -0.45368 -0.45258 -0.44939 Alpha occ. eigenvalues -- -0.44750 -0.44348 -0.43910 -0.43266 -0.43196 Alpha occ. eigenvalues -- -0.42654 -0.42345 -0.42203 -0.40896 -0.40503 Alpha occ. eigenvalues -- -0.40392 -0.39827 -0.39464 -0.39311 -0.39119 Alpha occ. eigenvalues -- -0.38710 -0.38178 -0.37973 -0.37879 -0.37584 Alpha occ. eigenvalues -- -0.37337 -0.37255 -0.36988 -0.36685 -0.36573 Alpha occ. eigenvalues -- -0.36272 -0.35133 -0.34768 -0.34133 -0.33767 Alpha occ. eigenvalues -- -0.33197 -0.33004 -0.32599 -0.32436 -0.31979 Alpha occ. eigenvalues -- -0.31830 -0.31402 -0.30905 -0.30317 -0.28740 Alpha occ. eigenvalues -- -0.27889 -0.27659 -0.27240 -0.26523 -0.25602 Alpha occ. eigenvalues -- -0.24978 -0.24442 -0.24157 -0.23766 -0.23384 Alpha occ. eigenvalues -- -0.22402 -0.21320 -0.21063 -0.19900 -0.19415 Alpha occ. eigenvalues -- -0.18298 -0.17561 -0.14492 Alpha virt. eigenvalues -- -0.13421 -0.07302 -0.04016 -0.03637 -0.03466 Alpha virt. eigenvalues -- -0.02987 -0.02228 -0.00489 -0.00027 0.00938 Alpha virt. eigenvalues -- 0.01026 0.01945 0.02185 0.03279 0.04313 Alpha virt. eigenvalues -- 0.04849 0.05262 0.06082 0.06289 0.06665 Alpha virt. eigenvalues -- 0.06763 0.07758 0.07851 0.08227 0.08300 Alpha virt. eigenvalues -- 0.08410 0.08730 0.09015 0.09627 0.09774 Alpha virt. eigenvalues -- 0.10031 0.10215 0.10380 0.10530 0.10777 Alpha virt. eigenvalues -- 0.11090 0.11197 0.11558 0.11805 0.12035 Alpha virt. eigenvalues -- 0.12231 0.12318 0.12661 0.13037 0.13214 Alpha virt. eigenvalues -- 0.13369 0.13550 0.13873 0.14201 0.14511 Alpha virt. eigenvalues -- 0.14768 0.14984 0.15340 0.15537 0.15640 Alpha virt. eigenvalues -- 0.16071 0.16224 0.16328 0.16403 0.16743 Alpha virt. eigenvalues -- 0.16791 0.16922 0.17185 0.17379 0.17783 Alpha virt. eigenvalues -- 0.17860 0.18005 0.18233 0.18496 0.18615 Alpha virt. eigenvalues -- 0.18795 0.18925 0.19206 0.19612 0.19787 Alpha virt. eigenvalues -- 0.19893 0.20069 0.20335 0.20647 0.21135 Alpha virt. eigenvalues -- 0.21208 0.21353 0.21970 0.22068 0.22245 Alpha virt. eigenvalues -- 0.22422 0.22912 0.22993 0.23095 0.23509 Alpha virt. eigenvalues -- 0.23827 0.24306 0.24436 0.24607 0.24960 Alpha virt. eigenvalues -- 0.25340 0.25715 0.26082 0.26199 0.26349 Alpha virt. eigenvalues -- 0.26450 0.26856 0.27124 0.27289 0.27914 Alpha virt. eigenvalues -- 0.28199 0.28320 0.28477 0.28788 0.29167 Alpha virt. eigenvalues -- 0.29336 0.29762 0.29981 0.30150 0.30565 Alpha virt. eigenvalues -- 0.30723 0.30948 0.31205 0.31535 0.31729 Alpha virt. eigenvalues -- 0.31991 0.32063 0.32460 0.33100 0.33308 Alpha virt. eigenvalues -- 0.33516 0.33828 0.34197 0.34384 0.34546 Alpha virt. eigenvalues -- 0.34826 0.35111 0.35235 0.35599 0.36062 Alpha virt. eigenvalues -- 0.36287 0.36393 0.36527 0.36740 0.36830 Alpha virt. eigenvalues -- 0.37178 0.37444 0.37717 0.38064 0.38517 Alpha virt. eigenvalues -- 0.38595 0.38934 0.39206 0.39429 0.39678 Alpha virt. eigenvalues -- 0.39952 0.40266 0.40515 0.40545 0.40894 Alpha virt. eigenvalues -- 0.41244 0.41342 0.41847 0.41925 0.42130 Alpha virt. eigenvalues -- 0.42237 0.42550 0.42749 0.42914 0.43143 Alpha virt. eigenvalues -- 0.43244 0.43575 0.43862 0.43915 0.44335 Alpha virt. eigenvalues -- 0.44617 0.44753 0.45056 0.45128 0.45333 Alpha virt. eigenvalues -- 0.45650 0.45712 0.45894 0.46335 0.46442 Alpha virt. eigenvalues -- 0.46562 0.46768 0.46957 0.47158 0.47462 Alpha virt. eigenvalues -- 0.47668 0.47672 0.47920 0.47938 0.48437 Alpha virt. eigenvalues -- 0.48555 0.48766 0.48810 0.49180 0.49499 Alpha virt. eigenvalues -- 0.49532 0.49731 0.50017 0.50144 0.50316 Alpha virt. eigenvalues -- 0.50761 0.50809 0.50928 0.51219 0.51492 Alpha virt. eigenvalues -- 0.51724 0.51941 0.52410 0.52442 0.52723 Alpha virt. eigenvalues -- 0.53133 0.53410 0.53544 0.53834 0.54185 Alpha virt. eigenvalues -- 0.54439 0.54927 0.55079 0.55228 0.55924 Alpha virt. eigenvalues -- 0.56020 0.56130 0.56182 0.56547 0.56818 Alpha virt. eigenvalues -- 0.56893 0.57264 0.57411 0.58361 0.58485 Alpha virt. eigenvalues -- 0.58941 0.59241 0.59545 0.59854 0.60182 Alpha virt. eigenvalues -- 0.60296 0.60583 0.61230 0.61472 0.61616 Alpha virt. eigenvalues -- 0.62050 0.62353 0.62465 0.62962 0.63275 Alpha virt. eigenvalues -- 0.63334 0.63675 0.64237 0.64384 0.64646 Alpha virt. eigenvalues -- 0.64940 0.65286 0.65732 0.66203 0.66598 Alpha virt. eigenvalues -- 0.66745 0.66931 0.67188 0.67636 0.67805 Alpha virt. eigenvalues -- 0.68449 0.68715 0.69023 0.69340 0.69603 Alpha virt. eigenvalues -- 0.69768 0.70245 0.70597 0.70991 0.71323 Alpha virt. eigenvalues -- 0.71701 0.72060 0.72306 0.72713 0.72880 Alpha virt. eigenvalues -- 0.73402 0.73654 0.73963 0.74015 0.74325 Alpha virt. eigenvalues -- 0.74528 0.75078 0.75341 0.75602 0.75860 Alpha virt. eigenvalues -- 0.76147 0.76481 0.77063 0.77173 0.77650 Alpha virt. eigenvalues -- 0.78315 0.78417 0.78593 0.78738 0.79275 Alpha virt. eigenvalues -- 0.79692 0.79978 0.80584 0.80818 0.81039 Alpha virt. eigenvalues -- 0.81052 0.81376 0.81889 0.82035 0.82079 Alpha virt. eigenvalues -- 0.82169 0.82410 0.83121 0.83427 0.83811 Alpha virt. eigenvalues -- 0.83893 0.84466 0.84551 0.84901 0.85200 Alpha virt. eigenvalues -- 0.85526 0.85595 0.86113 0.86500 0.86716 Alpha virt. eigenvalues -- 0.86893 0.87400 0.87463 0.87627 0.88442 Alpha virt. eigenvalues -- 0.88532 0.88889 0.89217 0.89783 0.89922 Alpha virt. eigenvalues -- 0.90337 0.90472 0.90999 0.91979 0.92176 Alpha virt. eigenvalues -- 0.92662 0.93077 0.93509 0.93891 0.94740 Alpha virt. eigenvalues -- 0.95181 0.95774 0.96016 0.96256 0.96739 Alpha virt. eigenvalues -- 0.97184 0.97469 0.97807 0.98598 0.98798 Alpha virt. eigenvalues -- 0.99033 0.99286 0.99751 1.00231 1.00468 Alpha virt. eigenvalues -- 1.00726 1.01171 1.01348 1.02157 1.02422 Alpha virt. eigenvalues -- 1.02724 1.03061 1.03237 1.03498 1.04052 Alpha virt. eigenvalues -- 1.04424 1.04690 1.05041 1.05214 1.05562 Alpha virt. eigenvalues -- 1.05725 1.05903 1.06070 1.06279 1.06759 Alpha virt. eigenvalues -- 1.07048 1.07242 1.07474 1.07804 1.08026 Alpha virt. eigenvalues -- 1.08453 1.08887 1.09233 1.09322 1.09651 Alpha virt. eigenvalues -- 1.10042 1.10570 1.10892 1.11100 1.11147 Alpha virt. eigenvalues -- 1.11458 1.12459 1.12720 1.12987 1.13370 Alpha virt. eigenvalues -- 1.13561 1.13803 1.14242 1.14371 1.14803 Alpha virt. eigenvalues -- 1.15240 1.15650 1.16195 1.16306 1.16622 Alpha virt. eigenvalues -- 1.17359 1.17678 1.18177 1.18469 1.18718 Alpha virt. eigenvalues -- 1.19180 1.19731 1.19955 1.20199 1.20590 Alpha virt. eigenvalues -- 1.20657 1.20936 1.21336 1.21477 1.21608 Alpha virt. eigenvalues -- 1.22061 1.22777 1.23038 1.23312 1.23685 Alpha virt. eigenvalues -- 1.23895 1.24216 1.24319 1.24456 1.24707 Alpha virt. eigenvalues -- 1.25217 1.25913 1.26084 1.26494 1.26829 Alpha virt. eigenvalues -- 1.27201 1.27613 1.27869 1.28111 1.28568 Alpha virt. eigenvalues -- 1.29062 1.29402 1.30004 1.30058 1.30228 Alpha virt. eigenvalues -- 1.30664 1.30895 1.31328 1.31886 1.32348 Alpha virt. eigenvalues -- 1.32766 1.33117 1.33844 1.33916 1.34549 Alpha virt. eigenvalues -- 1.34757 1.35228 1.35914 1.36361 1.36472 Alpha virt. eigenvalues -- 1.36705 1.37768 1.38084 1.38457 1.38788 Alpha virt. eigenvalues -- 1.39445 1.39667 1.40001 1.40373 1.41020 Alpha virt. eigenvalues -- 1.41415 1.41657 1.41696 1.42314 1.42571 Alpha virt. eigenvalues -- 1.43279 1.43600 1.43857 1.44221 1.44334 Alpha virt. eigenvalues -- 1.44882 1.45204 1.45247 1.45815 1.46093 Alpha virt. eigenvalues -- 1.46497 1.46752 1.47103 1.47325 1.47481 Alpha virt. eigenvalues -- 1.47683 1.48078 1.48614 1.48767 1.49080 Alpha virt. eigenvalues -- 1.49304 1.49370 1.49806 1.50198 1.50616 Alpha virt. eigenvalues -- 1.50786 1.51364 1.51647 1.52012 1.52452 Alpha virt. eigenvalues -- 1.52484 1.52918 1.53199 1.53617 1.53843 Alpha virt. eigenvalues -- 1.54158 1.54533 1.54775 1.55163 1.55342 Alpha virt. eigenvalues -- 1.55928 1.56250 1.56586 1.57022 1.57519 Alpha virt. eigenvalues -- 1.57783 1.58210 1.58637 1.58934 1.59070 Alpha virt. eigenvalues -- 1.59926 1.60132 1.60611 1.60842 1.60850 Alpha virt. eigenvalues -- 1.61149 1.61519 1.61810 1.62048 1.62336 Alpha virt. eigenvalues -- 1.62713 1.63053 1.63205 1.63704 1.63728 Alpha virt. eigenvalues -- 1.64132 1.64413 1.64652 1.64896 1.65211 Alpha virt. eigenvalues -- 1.65422 1.65850 1.65910 1.66203 1.66524 Alpha virt. eigenvalues -- 1.66733 1.66945 1.67560 1.67624 1.68021 Alpha virt. eigenvalues -- 1.68237 1.68561 1.68666 1.68852 1.69061 Alpha virt. eigenvalues -- 1.69556 1.69917 1.70020 1.70146 1.70458 Alpha virt. eigenvalues -- 1.70843 1.70968 1.71003 1.71594 1.71872 Alpha virt. eigenvalues -- 1.72140 1.72579 1.73022 1.73382 1.73564 Alpha virt. eigenvalues -- 1.73696 1.74214 1.74455 1.74782 1.74976 Alpha virt. eigenvalues -- 1.75226 1.75381 1.75642 1.75956 1.76621 Alpha virt. eigenvalues -- 1.76745 1.76989 1.77257 1.77381 1.77821 Alpha virt. eigenvalues -- 1.77990 1.78058 1.78449 1.78757 1.79200 Alpha virt. eigenvalues -- 1.79235 1.79455 1.79795 1.80193 1.80584 Alpha virt. eigenvalues -- 1.80668 1.80853 1.81036 1.81144 1.81475 Alpha virt. eigenvalues -- 1.81584 1.82089 1.82311 1.82508 1.82669 Alpha virt. eigenvalues -- 1.82900 1.83236 1.83388 1.83444 1.83759 Alpha virt. eigenvalues -- 1.84266 1.84441 1.84535 1.84926 1.85343 Alpha virt. eigenvalues -- 1.85919 1.85950 1.86227 1.86661 1.86762 Alpha virt. eigenvalues -- 1.87137 1.87709 1.88112 1.88502 1.89020 Alpha virt. eigenvalues -- 1.89208 1.89655 1.89872 1.90044 1.90595 Alpha virt. eigenvalues -- 1.91083 1.91211 1.92041 1.92827 1.92912 Alpha virt. eigenvalues -- 1.93019 1.93379 1.93581 1.94160 1.94822 Alpha virt. eigenvalues -- 1.95040 1.95417 1.96160 1.96380 1.97111 Alpha virt. eigenvalues -- 1.97151 1.97562 1.97985 1.98262 1.98958 Alpha virt. eigenvalues -- 1.99443 1.99476 1.99708 2.00515 2.00820 Alpha virt. eigenvalues -- 2.01271 2.01883 2.02138 2.02648 2.02957 Alpha virt. eigenvalues -- 2.03158 2.03489 2.03765 2.04372 2.04538 Alpha virt. eigenvalues -- 2.05099 2.05454 2.05647 2.05867 2.06643 Alpha virt. eigenvalues -- 2.07011 2.07676 2.08015 2.08411 2.08623 Alpha virt. eigenvalues -- 2.08862 2.09365 2.09839 2.10140 2.10927 Alpha virt. eigenvalues -- 2.11170 2.11451 2.11905 2.12265 2.12791 Alpha virt. eigenvalues -- 2.13025 2.13578 2.13915 2.14705 2.14978 Alpha virt. eigenvalues -- 2.15424 2.15898 2.16280 2.16793 2.16931 Alpha virt. eigenvalues -- 2.17502 2.17666 2.18111 2.18920 2.19361 Alpha virt. eigenvalues -- 2.19616 2.20282 2.20842 2.21368 2.21558 Alpha virt. eigenvalues -- 2.22071 2.22431 2.22739 2.23645 2.23883 Alpha virt. eigenvalues -- 2.24040 2.24295 2.25047 2.25631 2.26110 Alpha virt. eigenvalues -- 2.26184 2.27035 2.27853 2.28085 2.28175 Alpha virt. eigenvalues -- 2.29394 2.29794 2.29908 2.30332 2.31109 Alpha virt. eigenvalues -- 2.31605 2.32408 2.32545 2.33320 2.34025 Alpha virt. eigenvalues -- 2.34232 2.34779 2.35028 2.35495 2.36008 Alpha virt. eigenvalues -- 2.37045 2.37365 2.37478 2.38200 2.39914 Alpha virt. eigenvalues -- 2.40144 2.40725 2.41097 2.41579 2.41837 Alpha virt. eigenvalues -- 2.42693 2.43168 2.43729 2.45391 2.45961 Alpha virt. eigenvalues -- 2.47014 2.47454 2.48584 2.48840 2.49019 Alpha virt. eigenvalues -- 2.49780 2.50655 2.51825 2.52455 2.52749 Alpha virt. eigenvalues -- 2.53769 2.53892 2.55003 2.55122 2.56053 Alpha virt. eigenvalues -- 2.56403 2.57361 2.58071 2.58292 2.58671 Alpha virt. eigenvalues -- 2.58893 2.60210 2.60842 2.61406 2.61993 Alpha virt. eigenvalues -- 2.62397 2.62789 2.63130 2.63482 2.63554 Alpha virt. eigenvalues -- 2.64487 2.64600 2.64914 2.65148 2.66335 Alpha virt. eigenvalues -- 2.66732 2.67453 2.68499 2.68630 2.69292 Alpha virt. eigenvalues -- 2.69479 2.69901 2.70300 2.70680 2.71513 Alpha virt. eigenvalues -- 2.71843 2.72432 2.72494 2.73074 2.73532 Alpha virt. eigenvalues -- 2.74182 2.74485 2.75150 2.75783 2.76080 Alpha virt. eigenvalues -- 2.77081 2.77566 2.77658 2.78072 2.78367 Alpha virt. eigenvalues -- 2.78692 2.79240 2.79809 2.80805 2.81065 Alpha virt. eigenvalues -- 2.81433 2.81596 2.82648 2.83392 2.83579 Alpha virt. eigenvalues -- 2.84139 2.84840 2.85543 2.86293 2.86770 Alpha virt. eigenvalues -- 2.87149 2.87934 2.88024 2.88425 2.89237 Alpha virt. eigenvalues -- 2.89292 2.89768 2.90406 2.90677 2.91028 Alpha virt. eigenvalues -- 2.91326 2.91613 2.92134 2.92574 2.93374 Alpha virt. eigenvalues -- 2.93518 2.93964 2.94703 2.95221 2.95474 Alpha virt. eigenvalues -- 2.95826 2.96469 2.96948 2.97215 2.97494 Alpha virt. eigenvalues -- 2.97575 2.98728 2.99057 2.99318 2.99548 Alpha virt. eigenvalues -- 3.00136 3.00526 3.01122 3.01278 3.01858 Alpha virt. eigenvalues -- 3.02086 3.02180 3.02344 3.02951 3.03128 Alpha virt. eigenvalues -- 3.04002 3.04024 3.04559 3.04650 3.05191 Alpha virt. eigenvalues -- 3.05489 3.06136 3.06461 3.06675 3.06979 Alpha virt. eigenvalues -- 3.07542 3.07660 3.07970 3.08499 3.08804 Alpha virt. eigenvalues -- 3.09103 3.09541 3.10191 3.10251 3.10330 Alpha virt. eigenvalues -- 3.10991 3.11194 3.11637 3.11852 3.12093 Alpha virt. eigenvalues -- 3.12471 3.12556 3.12671 3.13220 3.13474 Alpha virt. eigenvalues -- 3.13803 3.14231 3.14544 3.14982 3.15272 Alpha virt. eigenvalues -- 3.15804 3.15947 3.16690 3.17477 3.17888 Alpha virt. eigenvalues -- 3.17942 3.18286 3.18418 3.18837 3.19447 Alpha virt. eigenvalues -- 3.19879 3.20707 3.21311 3.21556 3.21880 Alpha virt. eigenvalues -- 3.22082 3.22683 3.22765 3.23165 3.23467 Alpha virt. eigenvalues -- 3.23726 3.24277 3.24706 3.25225 3.25672 Alpha virt. eigenvalues -- 3.26202 3.26953 3.27126 3.27275 3.27699 Alpha virt. eigenvalues -- 3.27959 3.28198 3.28515 3.28600 3.28913 Alpha virt. eigenvalues -- 3.29525 3.29627 3.30135 3.30938 3.31159 Alpha virt. eigenvalues -- 3.31404 3.31524 3.31835 3.32413 3.32780 Alpha virt. eigenvalues -- 3.33348 3.33502 3.33853 3.34061 3.34364 Alpha virt. eigenvalues -- 3.35063 3.35606 3.36114 3.36496 3.37148 Alpha virt. eigenvalues -- 3.37244 3.37553 3.38135 3.38318 3.39162 Alpha virt. eigenvalues -- 3.39422 3.39759 3.40125 3.40680 3.41082 Alpha virt. eigenvalues -- 3.41457 3.42136 3.42570 3.43013 3.43365 Alpha virt. eigenvalues -- 3.43499 3.43895 3.44367 3.44539 3.45117 Alpha virt. eigenvalues -- 3.45816 3.46119 3.46551 3.46727 3.47157 Alpha virt. eigenvalues -- 3.47749 3.47862 3.48635 3.48769 3.49589 Alpha virt. eigenvalues -- 3.49697 3.50080 3.50404 3.50619 3.50973 Alpha virt. eigenvalues -- 3.51572 3.51752 3.52183 3.52485 3.52896 Alpha virt. eigenvalues -- 3.53161 3.53340 3.53785 3.54203 3.54352 Alpha virt. eigenvalues -- 3.54730 3.54937 3.55494 3.55842 3.55888 Alpha virt. eigenvalues -- 3.56362 3.56386 3.56782 3.57316 3.57736 Alpha virt. eigenvalues -- 3.57914 3.58420 3.58707 3.58811 3.58813 Alpha virt. eigenvalues -- 3.59274 3.59821 3.60166 3.60529 3.61180 Alpha virt. eigenvalues -- 3.61394 3.61794 3.62047 3.63028 3.63487 Alpha virt. eigenvalues -- 3.63701 3.64586 3.64832 3.65144 3.65501 Alpha virt. eigenvalues -- 3.66009 3.66202 3.66408 3.66796 3.67115 Alpha virt. eigenvalues -- 3.67898 3.68324 3.68864 3.69099 3.69434 Alpha virt. eigenvalues -- 3.70382 3.70706 3.71241 3.71363 3.71675 Alpha virt. eigenvalues -- 3.72089 3.72692 3.72910 3.73332 3.73527 Alpha virt. eigenvalues -- 3.73935 3.75097 3.75278 3.76406 3.76447 Alpha virt. eigenvalues -- 3.76814 3.77496 3.78236 3.78994 3.79336 Alpha virt. eigenvalues -- 3.79658 3.79929 3.80368 3.80959 3.81167 Alpha virt. eigenvalues -- 3.81633 3.82201 3.82906 3.83187 3.83639 Alpha virt. eigenvalues -- 3.84117 3.84434 3.85120 3.85754 3.85997 Alpha virt. eigenvalues -- 3.86029 3.86478 3.87119 3.87305 3.89071 Alpha virt. eigenvalues -- 3.89384 3.89644 3.90597 3.90642 3.91394 Alpha virt. eigenvalues -- 3.91941 3.92742 3.93277 3.94300 3.94462 Alpha virt. eigenvalues -- 3.94636 3.94939 3.95903 3.96401 3.96896 Alpha virt. eigenvalues -- 3.97015 3.97391 3.97525 3.97964 3.98393 Alpha virt. eigenvalues -- 3.98576 3.99248 3.99563 3.99957 4.00459 Alpha virt. eigenvalues -- 4.00769 4.01241 4.01463 4.02427 4.03176 Alpha virt. eigenvalues -- 4.03491 4.04486 4.04789 4.05292 4.06549 Alpha virt. eigenvalues -- 4.06839 4.07446 4.08692 4.09082 4.09570 Alpha virt. eigenvalues -- 4.09655 4.10250 4.11015 4.11122 4.11477 Alpha virt. eigenvalues -- 4.12218 4.12447 4.13049 4.13387 4.13542 Alpha virt. eigenvalues -- 4.13751 4.14678 4.14885 4.15428 4.15495 Alpha virt. eigenvalues -- 4.16358 4.17116 4.17247 4.17839 4.18036 Alpha virt. eigenvalues -- 4.18712 4.19121 4.19322 4.19530 4.19921 Alpha virt. eigenvalues -- 4.20425 4.21325 4.22189 4.22682 4.23349 Alpha virt. eigenvalues -- 4.23706 4.24115 4.24396 4.24932 4.25418 Alpha virt. eigenvalues -- 4.25783 4.25907 4.26765 4.26869 4.27729 Alpha virt. eigenvalues -- 4.28201 4.28314 4.29014 4.29352 4.29870 Alpha virt. eigenvalues -- 4.30561 4.31109 4.31555 4.31612 4.31909 Alpha virt. eigenvalues -- 4.32515 4.33308 4.33650 4.34305 4.34836 Alpha virt. eigenvalues -- 4.35252 4.36092 4.36687 4.37414 4.37576 Alpha virt. eigenvalues -- 4.38002 4.38645 4.38977 4.39415 4.40012 Alpha virt. eigenvalues -- 4.40654 4.41131 4.41300 4.41738 4.42266 Alpha virt. eigenvalues -- 4.42840 4.43176 4.43694 4.44385 4.44698 Alpha virt. eigenvalues -- 4.44856 4.45447 4.45872 4.45906 4.46157 Alpha virt. eigenvalues -- 4.47117 4.47803 4.48650 4.49161 4.49887 Alpha virt. eigenvalues -- 4.50028 4.50481 4.50849 4.51221 4.51621 Alpha virt. eigenvalues -- 4.51916 4.52305 4.52864 4.53258 4.53542 Alpha virt. eigenvalues -- 4.53936 4.54414 4.54711 4.54984 4.55555 Alpha virt. eigenvalues -- 4.56138 4.56269 4.56590 4.57355 4.57576 Alpha virt. eigenvalues -- 4.58263 4.58575 4.59106 4.59385 4.59648 Alpha virt. eigenvalues -- 4.59873 4.60264 4.60713 4.61576 4.62108 Alpha virt. eigenvalues -- 4.62504 4.62912 4.63396 4.64280 4.64745 Alpha virt. eigenvalues -- 4.65512 4.65657 4.66911 4.67734 4.68106 Alpha virt. eigenvalues -- 4.69052 4.69433 4.69664 4.70061 4.71624 Alpha virt. eigenvalues -- 4.71790 4.72312 4.72980 4.74381 4.74703 Alpha virt. eigenvalues -- 4.75636 4.76287 4.76616 4.77229 4.77992 Alpha virt. eigenvalues -- 4.78120 4.78322 4.78639 4.78839 4.79654 Alpha virt. eigenvalues -- 4.79706 4.80135 4.80463 4.80724 4.81410 Alpha virt. eigenvalues -- 4.81577 4.81719 4.81857 4.82479 4.82788 Alpha virt. eigenvalues -- 4.83068 4.83130 4.83501 4.83710 4.84195 Alpha virt. eigenvalues -- 4.84639 4.85015 4.85625 4.85778 4.86390 Alpha virt. eigenvalues -- 4.86679 4.87063 4.88177 4.88372 4.88674 Alpha virt. eigenvalues -- 4.89750 4.90570 4.90791 4.91408 4.92014 Alpha virt. eigenvalues -- 4.92714 4.93300 4.94016 4.94439 4.94644 Alpha virt. eigenvalues -- 4.95565 4.96251 4.96905 4.96977 4.97679 Alpha virt. eigenvalues -- 4.98150 4.98427 4.98816 4.99385 5.00080 Alpha virt. eigenvalues -- 5.00774 5.01593 5.02215 5.02828 5.03307 Alpha virt. eigenvalues -- 5.04156 5.04677 5.05228 5.06208 5.06654 Alpha virt. eigenvalues -- 5.06932 5.08035 5.08233 5.08978 5.09047 Alpha virt. eigenvalues -- 5.09843 5.09993 5.10768 5.10937 5.11120 Alpha virt. eigenvalues -- 5.11514 5.12381 5.12972 5.13582 5.14580 Alpha virt. eigenvalues -- 5.15219 5.15575 5.16072 5.16340 5.16914 Alpha virt. eigenvalues -- 5.17097 5.17773 5.17966 5.18813 5.19400 Alpha virt. eigenvalues -- 5.19923 5.19937 5.20550 5.20845 5.21277 Alpha virt. eigenvalues -- 5.21695 5.22024 5.22806 5.23604 5.23822 Alpha virt. eigenvalues -- 5.24013 5.24109 5.24285 5.24972 5.25284 Alpha virt. eigenvalues -- 5.25880 5.25950 5.26258 5.26999 5.27273 Alpha virt. eigenvalues -- 5.27627 5.28207 5.28496 5.28852 5.29462 Alpha virt. eigenvalues -- 5.29644 5.30378 5.30439 5.30905 5.31093 Alpha virt. eigenvalues -- 5.31654 5.32282 5.32856 5.33535 5.33746 Alpha virt. eigenvalues -- 5.34631 5.34878 5.35425 5.35690 5.36067 Alpha virt. eigenvalues -- 5.36609 5.36951 5.37164 5.37613 5.37875 Alpha virt. eigenvalues -- 5.38458 5.38558 5.39379 5.39569 5.39778 Alpha virt. eigenvalues -- 5.40161 5.40810 5.41222 5.41673 5.42049 Alpha virt. eigenvalues -- 5.42793 5.43030 5.43081 5.44117 5.44978 Alpha virt. eigenvalues -- 5.45131 5.45346 5.45783 5.46332 5.47098 Alpha virt. eigenvalues -- 5.47715 5.48788 5.49576 5.49746 5.50732 Alpha virt. eigenvalues -- 5.51217 5.52278 5.52866 5.53120 5.54077 Alpha virt. eigenvalues -- 5.55187 5.55767 5.58502 5.59895 5.60844 Alpha virt. eigenvalues -- 5.62109 5.62202 5.63185 5.63956 5.65987 Alpha virt. eigenvalues -- 5.66799 5.70613 5.71352 5.71873 5.72762 Alpha virt. eigenvalues -- 5.73847 5.75684 5.76221 5.76543 5.77505 Alpha virt. eigenvalues -- 5.78281 5.79088 5.80012 5.81208 5.82015 Alpha virt. eigenvalues -- 5.83539 5.83761 5.84799 5.85529 5.86100 Alpha virt. eigenvalues -- 5.86175 5.87556 5.88856 5.89533 5.89839 Alpha virt. eigenvalues -- 5.92017 5.92226 5.92951 5.93665 5.93930 Alpha virt. eigenvalues -- 5.94868 5.95257 5.95507 5.96129 5.98337 Alpha virt. eigenvalues -- 5.99554 5.99746 5.99981 6.00668 6.00971 Alpha virt. eigenvalues -- 6.01241 6.01414 6.01884 6.02154 6.02332 Alpha virt. eigenvalues -- 6.02677 6.03224 6.03279 6.03678 6.04123 Alpha virt. eigenvalues -- 6.04182 6.04497 6.04921 6.05362 6.05542 Alpha virt. eigenvalues -- 6.06272 6.06935 6.07053 6.08206 6.08547 Alpha virt. eigenvalues -- 6.08656 6.09001 6.09880 6.10242 6.10760 Alpha virt. eigenvalues -- 6.11291 6.11412 6.11526 6.11873 6.13440 Alpha virt. eigenvalues -- 6.13558 6.13826 6.14194 6.14652 6.14795 Alpha virt. eigenvalues -- 6.15233 6.15600 6.16135 6.16596 6.16887 Alpha virt. eigenvalues -- 6.17134 6.17350 6.18192 6.18278 6.19006 Alpha virt. eigenvalues -- 6.19207 6.19315 6.19630 6.20042 6.20525 Alpha virt. eigenvalues -- 6.20964 6.21175 6.21481 6.22310 6.22839 Alpha virt. eigenvalues -- 6.23270 6.23351 6.23609 6.25033 6.27034 Alpha virt. eigenvalues -- 6.28200 6.28698 6.29674 6.30647 6.31401 Alpha virt. eigenvalues -- 6.32070 6.32167 6.33215 6.35033 6.35836 Alpha virt. eigenvalues -- 6.36149 6.36808 6.38115 6.38901 6.39317 Alpha virt. eigenvalues -- 6.39730 6.40566 6.42074 6.42575 6.43368 Alpha virt. eigenvalues -- 6.45349 6.45652 6.46682 6.48220 6.48295 Alpha virt. eigenvalues -- 6.48746 6.50494 6.51967 6.53682 6.54371 Alpha virt. eigenvalues -- 6.54853 6.55384 6.55800 6.56400 6.56698 Alpha virt. eigenvalues -- 6.57024 6.57762 6.58335 6.58791 6.59178 Alpha virt. eigenvalues -- 6.60187 6.61251 6.61693 6.62212 6.63784 Alpha virt. eigenvalues -- 6.64218 6.64276 6.65857 6.66377 6.67431 Alpha virt. eigenvalues -- 6.69502 6.70310 6.80087 6.80976 6.82710 Alpha virt. eigenvalues -- 6.84226 6.84313 6.88222 6.90666 6.90846 Alpha virt. eigenvalues -- 6.93256 6.95599 6.96050 6.96529 6.99121 Alpha virt. eigenvalues -- 7.00411 7.01510 7.02817 7.04009 7.04497 Alpha virt. eigenvalues -- 7.05481 7.07888 7.11192 7.11471 7.11980 Alpha virt. eigenvalues -- 7.12300 7.14708 7.15611 7.17286 7.18085 Alpha virt. eigenvalues -- 7.20019 7.21603 7.25467 7.27877 7.30719 Alpha virt. eigenvalues -- 7.31532 7.32513 7.33254 7.43997 7.52970 Alpha virt. eigenvalues -- 7.61725 9.12882 9.17740 9.20356 9.25149 Alpha virt. eigenvalues -- 9.29810 9.33254 9.36968 9.50690 9.52650 Alpha virt. eigenvalues -- 9.54145 9.61405 9.66119 9.69389 9.80968 Alpha virt. eigenvalues -- 9.93202 11.92196 11.92797 11.93053 11.93203 Alpha virt. eigenvalues -- 11.94457 11.95218 11.95470 11.96273 11.98382 Alpha virt. eigenvalues -- 12.21991 12.22554 12.23822 12.29249 12.38885 Alpha virt. eigenvalues -- 12.52483 12.56319 16.29543 18.91773 19.28659 Alpha virt. eigenvalues -- 19.34939 19.78527 20.48948 23.19898 23.22244 Alpha virt. eigenvalues -- 23.23263 23.34277 23.44762 23.45857 23.56677 Alpha virt. eigenvalues -- 23.64097 23.69337 23.73185 23.74836 23.81091 Alpha virt. eigenvalues -- 23.91317 24.30706 24.34579 24.35129 24.39668 Alpha virt. eigenvalues -- 24.52866 24.54896 24.56102 24.62008 24.62592 Alpha virt. eigenvalues -- 24.62850 24.79743 24.84834 24.85695 24.86603 Alpha virt. eigenvalues -- 33.28789 33.36130 33.44390 33.60834 33.61537 Alpha virt. eigenvalues -- 33.62868 Condensed to atoms (all electrons): Mulliken charges: 1 1 Ni 0.590374 2 S -0.405016 3 S -0.253225 4 S 0.003771 5 S -0.441019 6 N 0.070359 7 N 0.202080 8 N 0.058335 9 N 0.186562 10 N 0.130931 11 N 0.098872 12 B 0.013096 13 C -0.400286 14 C -0.040820 15 H -0.028631 16 C 0.181349 17 H 0.022071 18 C 0.287248 19 C 0.029258 20 H 0.009733 21 H -0.064450 22 H -0.008604 23 C -0.026273 24 H 0.011932 25 H 0.013068 26 H -0.054378 27 C -0.121731 28 H 0.009820 29 H 0.026291 30 H 0.019006 31 C -0.077177 32 C 0.006051 33 H 0.005435 34 C 0.156511 35 H 0.029042 36 C 0.412385 37 C 0.020829 38 H 0.002576 39 H -0.013765 40 H -0.088481 41 C -0.103712 42 H 0.010457 43 H -0.047309 44 H 0.015783 45 C -0.115423 46 H 0.008824 47 H 0.019459 48 H 0.027311 49 C 0.243158 50 H -0.015170 51 C 0.089051 52 H -0.000750 53 C 0.106128 54 H -0.005261 55 C 0.234412 56 C 0.071548 57 H 0.020612 58 H -0.115847 59 H 0.023123 60 C -0.098310 61 H 0.012724 62 H 0.028751 63 H 0.013787 64 C 0.007943 65 H 0.025236 66 H 0.021642 67 H -0.116964 68 C -0.026802 69 C -0.164318 70 H -0.031073 71 C -0.060425 72 H 0.014758 73 C -0.008887 74 H 0.016349 75 C -0.093259 76 H 0.020154 77 C -0.120760 78 H -0.078651 79 S -0.401418 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.590374 2 S -0.405016 3 S -0.253225 4 S 0.003771 5 S -0.441019 6 N 0.070359 7 N 0.202080 8 N 0.058335 9 N 0.186562 10 N 0.130931 11 N 0.098872 12 B 0.013096 13 C -0.400286 14 C -0.069451 16 C 0.203420 18 C 0.287248 19 C -0.034063 23 C -0.055651 27 C -0.066614 31 C -0.077177 32 C 0.011486 34 C 0.185553 36 C 0.412385 37 C -0.078842 41 C -0.124781 45 C -0.059829 49 C 0.227988 51 C 0.088301 53 C 0.100868 55 C 0.234412 56 C -0.000564 60 C -0.043048 64 C -0.062143 68 C -0.026802 69 C -0.195391 71 C -0.045667 73 C 0.007462 75 C -0.073104 77 C -0.199412 79 S -0.401418 Electronic spatial extent (au): = 21057.2003 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 13.2169 Y= 3.0928 Z= 2.8758 Tot= 13.8752 Quadrupole moment (field-independent basis, Debye-Ang): XX= -315.7924 YY= -223.8578 ZZ= -268.5894 XY= -11.7300 XZ= -6.4832 YZ= 1.3198 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.3792 YY= 45.5554 ZZ= 0.8238 XY= -11.7300 XZ= -6.4832 YZ= 1.3198 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 211.8775 YYY= 75.4932 ZZZ= 53.3530 XYY= -42.0662 XXY= 18.6800 XXZ= 25.9957 XZZ= 66.1548 YZZ= -68.4494 YYZ= -0.5618 XYZ= -18.0856 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12109.1992 YYYY= -8893.0476 ZZZZ= -6734.0489 XXXY= 15.1710 XXXZ= -134.2668 YYYX= -224.8258 YYYZ= 37.3380 ZZZX= -0.5942 ZZZY= -69.8473 XXYY= -3515.0037 XXZZ= -3247.5967 YYZZ= -2530.4003 XXYZ= 27.4918 YYXZ= -35.5517 ZZXY= -88.5354 N-N= 7.446806632510D+03 E-N=-2.648921957587D+04 KE= 4.895489817959D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187903 LenP2D= 361107. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000939023 0.009383333 0.010635041 2 16 -0.011966133 -0.019599708 -0.040414365 3 16 0.011373837 0.027345697 -0.013559792 4 16 0.008983660 -0.030469693 -0.000282552 5 16 0.001331912 -0.002686467 0.001258931 6 7 -0.007457776 0.001816167 0.006213479 7 7 -0.004450474 -0.010650431 0.004155760 8 7 0.001865194 0.011582300 -0.003222321 9 7 0.006216551 0.001358657 0.012372635 10 7 0.003726323 -0.001597377 -0.010042880 11 7 -0.009819637 -0.002623846 -0.009432584 12 5 0.001953863 -0.005769600 0.001084289 13 6 0.000260528 0.004316525 -0.000447741 14 6 -0.032094930 -0.111717991 0.052361719 15 1 0.046482424 0.113868950 -0.074209566 16 6 0.037706390 -0.097881059 -0.063994096 17 1 -0.048984297 0.106218078 0.082610131 18 6 0.001960977 0.000448859 0.001701950 19 6 -0.019629804 0.093141588 -0.025087756 20 1 -0.044576048 -0.026530069 0.095459983 21 1 -0.039310547 -0.065600477 -0.075674384 22 1 0.108245376 -0.013108606 0.004174163 23 6 0.098097048 -0.011341132 -0.002193529 24 1 -0.041866351 -0.030576822 0.095863992 25 1 -0.022579944 0.106080698 -0.016535841 26 1 -0.044532016 -0.058493848 -0.079020094 27 6 -0.041372083 -0.054044847 -0.075776748 28 1 -0.041895923 -0.029013186 0.095672199 29 1 0.108734832 -0.014579434 0.000542157 30 1 -0.021998940 0.104644805 -0.015488282 31 6 0.009567571 0.010500481 0.018840455 32 6 -0.094127086 -0.063336237 0.055676024 33 1 0.088713136 0.085470933 -0.071769117 34 6 -0.113455987 0.043020489 -0.006176051 35 1 0.122048084 -0.069046746 0.019510783 36 6 -0.008518454 -0.006010742 -0.004298674 37 6 0.084686214 0.008154046 -0.057603719 38 1 -0.000876856 -0.092065353 0.057127186 39 1 -0.002584961 0.085879027 0.067605503 40 1 -0.088271679 0.002281320 -0.064517089 41 6 -0.001759918 0.080486905 0.061157664 42 1 -0.004690137 -0.092300358 0.059999065 43 1 -0.081297270 0.003018085 -0.065191140 44 1 0.094119878 0.000374952 -0.058105783 45 6 -0.075977516 0.007281746 -0.063698269 46 1 -0.006090501 -0.090191884 0.058154251 47 1 0.093656723 -0.002430403 -0.055388334 48 1 -0.000368028 0.087862857 0.066697836 49 6 0.090467443 -0.046029680 -0.079209231 50 1 -0.098868556 0.052600899 0.091062593 51 6 -0.117815720 0.029853831 0.017963802 52 1 0.142094701 -0.025718154 -0.005041985 53 6 -0.019028083 0.052443717 0.120008912 54 1 0.008772256 -0.057088397 -0.130165536 55 6 0.000366445 0.001945016 -0.003886466 56 6 0.073013170 -0.034525989 -0.054875548 57 1 -0.095606611 -0.007889278 -0.049661953 58 1 -0.004366022 -0.056737095 0.094015454 59 1 0.019336022 0.105551131 0.022075215 60 6 0.001145265 -0.055849777 0.087421545 61 1 -0.096059068 -0.007251835 -0.050824110 62 1 0.021582033 0.104073359 0.024139052 63 1 0.077964586 -0.038876089 -0.066311680 64 6 0.017211929 0.096656502 0.019755290 65 1 -0.095489374 -0.010332671 -0.049795213 66 1 0.079055836 -0.039627722 -0.066537204 67 1 -0.000228260 -0.057381726 0.094283854 68 6 0.004232244 -0.003049518 0.013203838 69 6 -0.011260465 0.046368784 -0.119831002 70 1 -0.000136456 -0.066662030 0.134571201 71 6 -0.076834705 -0.046583059 -0.062576704 72 1 0.092894972 0.041241265 0.107421379 73 6 -0.086056549 -0.080660475 -0.010381288 74 1 0.095733846 0.108414718 -0.026193026 75 6 -0.000884479 -0.059963505 0.114733723 76 1 -0.000232922 0.067769465 -0.130492020 77 6 0.082248699 0.036166924 0.084326757 78 1 -0.094341976 -0.037865673 -0.107960217 79 16 -0.029026452 -0.003863117 0.012016079 ------------------------------------------------------------------- Cartesian Forces: Max 0.142094701 RMS 0.060151176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.150175441 RMS 0.037674138 Search for a local minimum. Step number 1 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00306 0.00333 0.00342 Eigenvalues --- 0.00389 0.00399 0.00442 0.00446 0.00449 Eigenvalues --- 0.00462 0.00470 0.00533 0.00593 0.00886 Eigenvalues --- 0.00950 0.01171 0.01294 0.01333 0.01361 Eigenvalues --- 0.01480 0.01525 0.01617 0.01964 0.02148 Eigenvalues --- 0.02179 0.02198 0.02206 0.02214 0.02245 Eigenvalues --- 0.02262 0.02273 0.02280 0.02282 0.02302 Eigenvalues --- 0.02478 0.02486 0.02495 0.02514 0.02534 Eigenvalues --- 0.02538 0.02594 0.02602 0.02893 0.03000 Eigenvalues --- 0.03056 0.04037 0.04423 0.04623 0.04650 Eigenvalues --- 0.04710 0.04761 0.05100 0.05262 0.05293 Eigenvalues --- 0.05567 0.05654 0.05713 0.05753 0.05770 Eigenvalues --- 0.05773 0.05780 0.05786 0.05787 0.05789 Eigenvalues --- 0.05816 0.05830 0.05855 0.05859 0.05866 Eigenvalues --- 0.05867 0.05871 0.05881 0.05904 0.05916 Eigenvalues --- 0.05953 0.05963 0.05964 0.06464 0.09065 Eigenvalues --- 0.12576 0.12654 0.14181 0.14901 0.14962 Eigenvalues --- 0.15021 0.15245 0.15280 0.15334 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17205 0.17274 Eigenvalues --- 0.17952 0.18308 0.20303 0.21502 0.21996 Eigenvalues --- 0.21999 0.22759 0.22805 0.22934 0.23403 Eigenvalues --- 0.23445 0.23521 0.23543 0.24396 0.24747 Eigenvalues --- 0.24854 0.24974 0.24977 0.24995 0.24996 Eigenvalues --- 0.25000 0.25000 0.25000 0.26019 0.26342 Eigenvalues --- 0.27795 0.28988 0.29006 0.29173 0.29237 Eigenvalues --- 0.29636 0.29986 0.30078 0.30141 0.30597 Eigenvalues --- 0.31044 0.31746 0.32402 0.32537 0.32961 Eigenvalues --- 0.32996 0.40579 0.41984 0.42474 0.43848 Eigenvalues --- 0.44244 0.44258 0.45557 0.46609 0.47340 Eigenvalues --- 0.47992 0.48289 0.49107 0.49234 0.50157 Eigenvalues --- 0.51153 0.51262 0.51265 0.51277 0.51284 Eigenvalues --- 0.51306 0.51323 0.51335 0.51335 0.51339 Eigenvalues --- 0.51358 0.51367 0.51376 0.51378 0.51388 Eigenvalues --- 0.51397 0.51399 0.51402 0.51433 0.51452 Eigenvalues --- 0.51466 0.51467 0.51474 0.51476 0.51478 Eigenvalues --- 0.51487 0.51503 0.51507 0.51540 0.53549 Eigenvalues --- 0.56047 0.56472 0.57278 0.57579 0.57600 Eigenvalues --- 0.57614 0.57635 0.57642 0.57662 0.57678 Eigenvalues --- 0.57720 0.57725 0.57738 0.57760 0.57816 Eigenvalues --- 0.58055 RFO step: Lambda=-5.96864989D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.04496356 RMS(Int)= 0.00115170 Iteration 2 RMS(Cart)= 0.00168488 RMS(Int)= 0.00003126 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00003123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98099 0.02135 0.00000 0.01145 0.01145 3.99244 R2 4.21676 -0.02253 0.00000 -0.01284 -0.01284 4.20391 R3 3.58003 0.00929 0.00000 0.00456 0.00456 3.58458 R4 3.57817 0.02242 0.00000 0.01155 0.01154 3.58971 R5 3.81714 0.00911 0.00000 0.00408 0.00408 3.82122 R6 3.88291 -0.02514 0.00000 -0.01169 -0.01169 3.87122 R7 3.82911 0.00239 0.00000 0.00108 0.00108 3.83019 R8 2.91012 0.00664 0.00000 0.00326 0.00327 2.91339 R9 2.59269 0.00243 0.00000 0.00044 0.00044 2.59313 R10 2.62524 -0.00035 0.00000 -0.00014 -0.00014 2.62510 R11 2.57733 0.00536 0.00000 0.00183 0.00183 2.57915 R12 2.60881 0.01086 0.00000 0.00429 0.00430 2.61311 R13 2.83172 0.00315 0.00000 0.00141 0.00141 2.83313 R14 2.95600 -0.00131 0.00000 -0.00013 -0.00013 2.95587 R15 2.56019 0.00979 0.00000 0.00355 0.00354 2.56373 R16 2.61563 0.00130 0.00000 0.00052 0.00051 2.61614 R17 2.57792 0.01579 0.00000 0.00570 0.00569 2.58361 R18 2.61824 0.00247 0.00000 0.00106 0.00107 2.61931 R19 2.82359 0.00736 0.00000 0.00328 0.00328 2.82686 R20 2.95912 0.00491 0.00000 0.00235 0.00235 2.96147 R21 2.51153 0.00963 0.00000 0.00324 0.00324 2.51477 R22 2.60589 0.00031 0.00000 0.00010 0.00010 2.60600 R23 2.51978 0.00946 0.00000 0.00325 0.00325 2.52303 R24 2.60174 0.00837 0.00000 0.00322 0.00322 2.60496 R25 2.82421 0.00194 0.00000 0.00087 0.00087 2.82507 R26 3.03126 0.00793 0.00000 0.00393 0.00393 3.03519 R27 1.79477 0.14332 0.00000 0.05035 0.05035 1.84512 R28 2.52546 0.02492 0.00000 0.00898 0.00899 2.53445 R29 1.79412 0.14291 0.00000 0.05017 0.05017 1.84429 R30 2.86789 0.01241 0.00000 0.00567 0.00567 2.87356 R31 2.87808 0.01161 0.00000 0.00533 0.00533 2.88341 R32 2.89510 0.00894 0.00000 0.00415 0.00415 2.89925 R33 1.85190 0.10860 0.00000 0.04033 0.04033 1.89223 R34 1.85146 0.10749 0.00000 0.03990 0.03990 1.89137 R35 1.85298 0.10911 0.00000 0.04056 0.04056 1.89354 R36 1.85180 0.10897 0.00000 0.04047 0.04047 1.89226 R37 1.85313 0.10971 0.00000 0.04079 0.04079 1.89392 R38 1.85102 0.10792 0.00000 0.04004 0.04004 1.89107 R39 1.85202 0.10838 0.00000 0.04025 0.04025 1.89227 R40 1.85176 0.10971 0.00000 0.04074 0.04074 1.89250 R41 1.85219 0.10797 0.00000 0.04011 0.04011 1.89230 R42 1.79580 0.14224 0.00000 0.05002 0.05002 1.84582 R43 2.52374 0.02980 0.00000 0.01063 0.01063 2.53437 R44 1.79609 0.14128 0.00000 0.04970 0.04970 1.84579 R45 2.88695 0.00729 0.00000 0.00337 0.00337 2.89031 R46 2.90028 0.00801 0.00000 0.00373 0.00373 2.90401 R47 2.87683 0.01231 0.00000 0.00565 0.00565 2.88249 R48 1.85241 0.10830 0.00000 0.04024 0.04024 1.89265 R49 1.85291 0.10932 0.00000 0.04064 0.04064 1.89355 R50 1.85093 0.10930 0.00000 0.04056 0.04056 1.89149 R51 1.85075 0.11016 0.00000 0.04087 0.04087 1.89161 R52 1.85182 0.10421 0.00000 0.03870 0.03870 1.89051 R53 1.85210 0.11061 0.00000 0.04108 0.04108 1.89319 R54 1.85310 0.10747 0.00000 0.03996 0.03996 1.89306 R55 1.85113 0.10875 0.00000 0.04036 0.04036 1.89149 R56 1.85128 0.11031 0.00000 0.04094 0.04094 1.89222 R57 1.79487 0.14434 0.00000 0.05071 0.05071 1.84558 R58 1.79563 0.14411 0.00000 0.05067 0.05067 1.84629 R59 2.54468 0.02268 0.00000 0.00818 0.00818 2.55286 R60 1.79592 0.14204 0.00000 0.04995 0.04995 1.84587 R61 2.85929 0.01473 0.00000 0.00670 0.00670 2.86598 R62 2.89643 0.00602 0.00000 0.00280 0.00280 2.89923 R63 2.87992 0.01070 0.00000 0.00492 0.00492 2.88484 R64 1.85114 0.10801 0.00000 0.04008 0.04008 1.89123 R65 1.85105 0.10985 0.00000 0.04076 0.04076 1.89181 R66 1.85254 0.10952 0.00000 0.04070 0.04070 1.89323 R67 1.85106 0.10890 0.00000 0.04041 0.04041 1.89148 R68 1.85237 0.10899 0.00000 0.04049 0.04049 1.89287 R69 1.85242 0.10947 0.00000 0.04067 0.04067 1.89309 R70 1.85270 0.10818 0.00000 0.04020 0.04020 1.89291 R71 1.85042 0.11065 0.00000 0.04104 0.04104 1.89146 R72 1.85200 0.11037 0.00000 0.04099 0.04099 1.89299 R73 2.65809 0.00940 0.00000 0.00362 0.00362 2.66172 R74 2.61224 0.02858 0.00000 0.01064 0.01064 2.62288 R75 1.79458 0.15018 0.00000 0.05275 0.05275 1.84733 R76 2.60044 0.02423 0.00000 0.00927 0.00927 2.60970 R77 1.79492 0.14788 0.00000 0.05196 0.05196 1.84688 R78 2.55356 0.05423 0.00000 0.01978 0.01978 2.57333 R79 1.79526 0.14698 0.00000 0.05166 0.05166 1.84692 R80 2.61893 0.01658 0.00000 0.00645 0.00645 2.62538 R81 1.79540 0.14704 0.00000 0.05169 0.05169 1.84709 R82 2.62703 0.01544 0.00000 0.00581 0.00581 2.63284 R83 1.79557 0.14827 0.00000 0.05213 0.05213 1.84769 A1 1.98573 -0.09438 0.00000 -0.04904 -0.04894 1.93679 A2 2.52924 0.05444 0.00000 0.02843 0.02847 2.55771 A3 1.19175 0.07345 0.00000 0.03849 0.03830 1.23005 A4 1.54867 0.04384 0.00000 0.02202 0.02220 1.57087 A5 1.53247 -0.01892 0.00000 -0.00931 -0.00939 1.52308 A6 2.34949 -0.11572 0.00000 -0.05636 -0.05636 2.29313 A7 1.96626 -0.00894 0.00000 -0.00435 -0.00435 1.96190 A8 1.94058 -0.12075 0.00000 -0.05881 -0.05881 1.88177 A9 2.16645 -0.00058 0.00000 -0.00056 -0.00059 2.16586 A10 2.19943 -0.00577 0.00000 -0.00224 -0.00222 2.19722 A11 1.90014 0.00583 0.00000 0.00249 0.00249 1.90264 A12 1.91333 -0.00104 0.00000 -0.00050 -0.00051 1.91282 A13 2.24148 0.00429 0.00000 0.00210 0.00211 2.24358 A14 2.12483 -0.00320 0.00000 -0.00158 -0.00158 2.12325 A15 2.15132 0.00071 0.00000 0.00035 0.00033 2.15165 A16 2.21755 -0.00246 0.00000 -0.00092 -0.00090 2.21665 A17 1.91372 0.00165 0.00000 0.00052 0.00052 1.91424 A18 1.90042 0.00020 0.00000 0.00000 -0.00001 1.90042 A19 2.25300 0.00735 0.00000 0.00363 0.00363 2.25663 A20 2.12922 -0.00752 0.00000 -0.00360 -0.00360 2.12562 A21 2.25371 -0.00522 0.00000 -0.00249 -0.00249 2.25122 A22 2.17517 -0.00248 0.00000 -0.00115 -0.00115 2.17401 A23 1.85421 0.00771 0.00000 0.00365 0.00365 1.85786 A24 1.88655 -0.00155 0.00000 -0.00071 -0.00071 1.88584 A25 2.22625 0.00133 0.00000 0.00063 0.00063 2.22688 A26 2.17030 0.00022 0.00000 0.00008 0.00008 2.17038 A27 1.86968 -0.01048 0.00000 -0.00508 -0.00514 1.86454 A28 1.91652 0.00515 0.00000 0.00243 0.00246 1.91898 A29 1.93183 0.00133 0.00000 0.00048 0.00048 1.93231 A30 1.86307 0.00817 0.00000 0.00398 0.00402 1.86709 A31 1.93857 -0.00080 0.00000 -0.00053 -0.00053 1.93804 A32 1.94162 -0.00334 0.00000 -0.00127 -0.00129 1.94033 A33 1.99219 0.00193 0.00000 0.00045 0.00042 1.99262 A34 2.42301 -0.00485 0.00000 -0.00151 -0.00149 2.42152 A35 1.84634 0.00234 0.00000 0.00079 0.00079 1.84713 A36 2.19944 -0.00639 0.00000 -0.00372 -0.00372 2.19573 A37 1.88200 -0.00435 0.00000 -0.00189 -0.00190 1.88010 A38 2.20174 0.01073 0.00000 0.00561 0.00561 2.20735 A39 1.87998 -0.00296 0.00000 -0.00099 -0.00098 1.87900 A40 2.20218 -0.00660 0.00000 -0.00391 -0.00391 2.19827 A41 2.20102 0.00956 0.00000 0.00490 0.00490 2.20592 A42 1.92612 -0.00034 0.00000 -0.00014 -0.00014 1.92598 A43 1.91054 -0.00056 0.00000 -0.00030 -0.00030 1.91024 A44 1.87117 0.00082 0.00000 0.00039 0.00039 1.87156 A45 1.93515 0.00244 0.00000 0.00140 0.00140 1.93654 A46 1.89704 -0.00091 0.00000 -0.00052 -0.00052 1.89652 A47 1.92275 -0.00152 0.00000 -0.00088 -0.00088 1.92187 A48 1.91076 -0.00551 0.00000 -0.00305 -0.00305 1.90771 A49 1.91180 0.00640 0.00000 0.00352 0.00352 1.91532 A50 1.91016 0.00117 0.00000 0.00065 0.00065 1.91082 A51 1.91105 -0.00088 0.00000 -0.00051 -0.00051 1.91054 A52 1.90989 0.00111 0.00000 0.00054 0.00054 1.91042 A53 1.91014 -0.00229 0.00000 -0.00115 -0.00115 1.90899 A54 1.91047 -0.00238 0.00000 -0.00132 -0.00132 1.90915 A55 1.91009 0.00141 0.00000 0.00077 0.00077 1.91086 A56 1.91163 0.00231 0.00000 0.00128 0.00128 1.91291 A57 1.90978 -0.00020 0.00000 -0.00016 -0.00016 1.90962 A58 1.91145 -0.00012 0.00000 -0.00008 -0.00008 1.91138 A59 1.91038 -0.00102 0.00000 -0.00050 -0.00050 1.90988 A60 1.91047 -0.00400 0.00000 -0.00223 -0.00223 1.90823 A61 1.91084 0.00068 0.00000 0.00040 0.00040 1.91123 A62 1.91088 0.00524 0.00000 0.00288 0.00288 1.91376 A63 1.91084 0.00086 0.00000 0.00041 0.00041 1.91125 A64 1.91031 -0.00135 0.00000 -0.00079 -0.00079 1.90952 A65 1.91047 -0.00142 0.00000 -0.00067 -0.00067 1.90980 A66 2.04654 -0.00180 0.00000 -0.00158 -0.00160 2.04495 A67 2.38021 0.00074 0.00000 0.00125 0.00126 2.38147 A68 1.85270 0.00123 0.00000 0.00047 0.00047 1.85317 A69 2.20610 -0.00811 0.00000 -0.00455 -0.00455 2.20155 A70 1.87266 -0.00106 0.00000 -0.00032 -0.00033 1.87233 A71 2.20443 0.00918 0.00000 0.00487 0.00488 2.20931 A72 1.88381 -0.00238 0.00000 -0.00088 -0.00088 1.88293 A73 2.19941 -0.00705 0.00000 -0.00405 -0.00405 2.19535 A74 2.19997 0.00943 0.00000 0.00493 0.00493 2.20490 A75 1.93429 -0.00208 0.00000 -0.00107 -0.00107 1.93322 A76 1.88967 0.00583 0.00000 0.00341 0.00341 1.89309 A77 1.89333 -0.00266 0.00000 -0.00164 -0.00164 1.89169 A78 1.91648 0.00136 0.00000 0.00091 0.00091 1.91738 A79 1.90602 0.00174 0.00000 0.00077 0.00077 1.90679 A80 1.92396 -0.00428 0.00000 -0.00244 -0.00244 1.92152 A81 1.91018 -0.00563 0.00000 -0.00313 -0.00312 1.90705 A82 1.91043 0.00201 0.00000 0.00113 0.00112 1.91155 A83 1.91195 0.00434 0.00000 0.00239 0.00239 1.91434 A84 1.90950 0.00099 0.00000 0.00048 0.00048 1.90998 A85 1.91110 -0.00023 0.00000 -0.00018 -0.00018 1.91092 A86 1.91064 -0.00148 0.00000 -0.00069 -0.00069 1.90995 A87 1.90986 -0.00362 0.00000 -0.00202 -0.00202 1.90784 A88 1.91030 0.00391 0.00000 0.00217 0.00217 1.91247 A89 1.90987 0.00065 0.00000 0.00036 0.00036 1.91023 A90 1.91159 -0.00020 0.00000 -0.00011 -0.00011 1.91148 A91 1.91148 0.00019 0.00000 0.00001 0.00001 1.91149 A92 1.91071 -0.00093 0.00000 -0.00042 -0.00042 1.91030 A93 1.90929 -0.00415 0.00000 -0.00232 -0.00232 1.90698 A94 1.91114 0.00530 0.00000 0.00292 0.00292 1.91405 A95 1.91102 0.00157 0.00000 0.00088 0.00088 1.91191 A96 1.91034 -0.00147 0.00000 -0.00086 -0.00086 1.90948 A97 1.91023 0.00057 0.00000 0.00026 0.00026 1.91050 A98 1.91176 -0.00182 0.00000 -0.00088 -0.00089 1.91088 A99 1.92436 -0.00143 0.00000 -0.00086 -0.00086 1.92350 A100 2.17833 0.00018 0.00000 0.00014 0.00014 2.17847 A101 2.18050 0.00125 0.00000 0.00072 0.00072 2.18122 A102 2.18798 -0.00590 0.00000 -0.00341 -0.00341 2.18457 A103 1.90620 -0.00703 0.00000 -0.00344 -0.00344 1.90276 A104 2.18900 0.01293 0.00000 0.00685 0.00685 2.19585 A105 1.85326 0.00233 0.00000 0.00139 0.00139 1.85464 A106 2.21559 -0.01034 0.00000 -0.00570 -0.00570 2.20989 A107 2.21434 0.00801 0.00000 0.00431 0.00431 2.21865 A108 1.90216 0.00001 0.00000 0.00003 0.00003 1.90219 A109 1.88225 -0.00084 0.00000 -0.00051 -0.00051 1.88173 A110 1.87217 0.00016 0.00000 0.00005 0.00005 1.87222 A111 1.92042 0.00101 0.00000 0.00059 0.00059 1.92101 A112 1.94153 0.00022 0.00000 0.00017 0.00017 1.94169 A113 1.94331 -0.00061 0.00000 -0.00035 -0.00035 1.94296 A114 1.91010 -0.00387 0.00000 -0.00217 -0.00217 1.90793 A115 1.91066 0.00386 0.00000 0.00214 0.00214 1.91280 A116 1.90934 0.00319 0.00000 0.00177 0.00177 1.91111 A117 1.91191 -0.00079 0.00000 -0.00049 -0.00048 1.91143 A118 1.91084 -0.00067 0.00000 -0.00043 -0.00043 1.91041 A119 1.91094 -0.00172 0.00000 -0.00082 -0.00082 1.91013 A120 1.91102 -0.00312 0.00000 -0.00173 -0.00173 1.90929 A121 1.91033 0.00078 0.00000 0.00045 0.00045 1.91078 A122 1.91035 0.00284 0.00000 0.00156 0.00156 1.91192 A123 1.91102 0.00072 0.00000 0.00036 0.00036 1.91138 A124 1.91107 -0.00043 0.00000 -0.00027 -0.00027 1.91080 A125 1.91000 -0.00079 0.00000 -0.00036 -0.00036 1.90964 A126 1.90958 -0.00206 0.00000 -0.00115 -0.00115 1.90843 A127 1.91096 0.00274 0.00000 0.00150 0.00150 1.91246 A128 1.91053 0.00049 0.00000 0.00028 0.00028 1.91081 A129 1.91113 -0.00076 0.00000 -0.00044 -0.00044 1.91068 A130 1.90995 0.00054 0.00000 0.00028 0.00028 1.91023 A131 1.91166 -0.00095 0.00000 -0.00047 -0.00047 1.91118 A132 2.08327 -0.00445 0.00000 -0.00195 -0.00195 2.08131 A133 2.17166 -0.00443 0.00000 -0.00194 -0.00194 2.16972 A134 2.02747 0.00887 0.00000 0.00390 0.00389 2.03136 A135 2.07861 0.00135 0.00000 0.00063 0.00063 2.07924 A136 2.12547 -0.00342 0.00000 -0.00165 -0.00165 2.12382 A137 2.07910 0.00207 0.00000 0.00102 0.00102 2.08012 A138 2.08544 0.00112 0.00000 0.00025 0.00025 2.08569 A139 2.11011 -0.00472 0.00000 -0.00185 -0.00185 2.10826 A140 2.08764 0.00360 0.00000 0.00160 0.00160 2.08924 A141 2.09946 0.00150 0.00000 0.00057 0.00057 2.10002 A142 2.08292 -0.00061 0.00000 0.00018 0.00018 2.08310 A143 2.10081 -0.00090 0.00000 -0.00074 -0.00074 2.10006 A144 2.09490 0.00105 0.00000 0.00057 0.00057 2.09547 A145 2.09343 -0.00064 0.00000 -0.00035 -0.00035 2.09308 A146 2.09485 -0.00041 0.00000 -0.00022 -0.00022 2.09463 A147 2.12630 0.00054 0.00000 -0.00021 -0.00021 2.12609 A148 2.07883 0.00146 0.00000 0.00104 0.00104 2.07987 A149 2.07806 -0.00199 0.00000 -0.00084 -0.00083 2.07722 A150 3.17748 -0.02093 0.00000 -0.01056 -0.01064 3.16684 A151 3.07359 0.01421 0.00000 0.00754 0.00742 3.08102 D1 -0.45688 0.00246 0.00000 0.00083 0.00061 -0.45627 D2 -2.65263 0.00990 0.00000 0.00627 0.00659 -2.64604 D3 2.75271 -0.01175 0.00000 -0.00671 -0.00681 2.74589 D4 -0.01772 -0.05035 0.00000 -0.03022 -0.03017 -0.04789 D5 2.63881 -0.01183 0.00000 -0.01070 -0.01075 2.62806 D6 0.26552 -0.03277 0.00000 -0.01812 -0.01808 0.24745 D7 -3.13974 -0.03558 0.00000 -0.01955 -0.01952 3.12393 D8 -2.03949 0.01816 0.00000 0.00963 0.00948 -2.03001 D9 0.83843 0.01535 0.00000 0.00820 0.00804 0.84647 D10 1.06255 0.01631 0.00000 0.00897 0.00905 1.07160 D11 -2.34272 0.01350 0.00000 0.00754 0.00761 -2.33511 D12 1.74844 0.01337 0.00000 0.00594 0.00612 1.75455 D13 -1.28504 0.01088 0.00000 0.00404 0.00421 -1.28082 D14 -0.93472 -0.01564 0.00000 -0.00853 -0.00861 -0.94333 D15 2.31500 -0.01814 0.00000 -0.01044 -0.01051 2.30448 D16 1.01342 -0.07377 0.00000 -0.05019 -0.05019 0.96323 D17 -0.53937 -0.00801 0.00000 -0.00421 -0.00424 -0.54361 D18 1.47752 -0.00144 0.00000 -0.00104 -0.00105 1.47647 D19 -2.65524 -0.00123 0.00000 -0.00066 -0.00066 -2.65590 D20 2.38191 -0.01065 0.00000 -0.00590 -0.00594 2.37597 D21 -1.88439 -0.00409 0.00000 -0.00273 -0.00275 -1.88714 D22 0.26604 -0.00388 0.00000 -0.00234 -0.00236 0.26368 D23 -0.43597 -0.00931 0.00000 -0.00485 -0.00489 -0.44086 D24 2.88488 -0.00630 0.00000 -0.00354 -0.00357 2.88131 D25 2.89353 -0.00588 0.00000 -0.00295 -0.00298 2.89055 D26 -0.06881 -0.00287 0.00000 -0.00164 -0.00166 -0.07046 D27 0.23298 0.00208 0.00000 0.00123 0.00126 0.23423 D28 -2.90854 0.00526 0.00000 0.00316 0.00319 -2.90535 D29 -3.10097 -0.00068 0.00000 -0.00047 -0.00047 -3.10144 D30 0.04069 0.00249 0.00000 0.00146 0.00147 0.04216 D31 -2.81978 0.00442 0.00000 0.00242 0.00245 -2.81734 D32 0.07207 0.00181 0.00000 0.00107 0.00108 0.07315 D33 0.41226 0.00409 0.00000 0.00229 0.00231 0.41457 D34 -2.97907 0.00149 0.00000 0.00094 0.00094 -2.97813 D35 -0.04852 -0.00022 0.00000 -0.00016 -0.00017 -0.04869 D36 3.09445 0.00018 0.00000 0.00016 0.00016 3.09461 D37 3.00976 0.00053 0.00000 0.00018 0.00018 3.00994 D38 -0.13045 0.00092 0.00000 0.00050 0.00050 -0.12994 D39 0.23356 0.00063 0.00000 0.00026 0.00027 0.23383 D40 -1.90089 -0.00182 0.00000 -0.00120 -0.00119 -1.90208 D41 2.29682 -0.00017 0.00000 -0.00020 -0.00020 2.29662 D42 -2.80782 0.00011 0.00000 0.00004 0.00004 -2.80778 D43 1.34091 -0.00234 0.00000 -0.00142 -0.00142 1.33949 D44 -0.74456 -0.00069 0.00000 -0.00043 -0.00043 -0.74499 D45 0.70014 0.00575 0.00000 0.00318 0.00319 0.70333 D46 -1.35205 0.00089 0.00000 0.00090 0.00089 -1.35116 D47 2.81175 0.00025 0.00000 0.00023 0.00022 2.81197 D48 -2.40068 0.00911 0.00000 0.00498 0.00502 -2.39566 D49 1.83032 0.00425 0.00000 0.00270 0.00272 1.83304 D50 -0.28906 0.00362 0.00000 0.00203 0.00205 -0.28702 D51 0.16103 0.00801 0.00000 0.00425 0.00429 0.16532 D52 -3.05815 0.00983 0.00000 0.00570 0.00574 -3.05240 D53 -3.01512 0.00508 0.00000 0.00269 0.00271 -3.01240 D54 0.04889 0.00690 0.00000 0.00415 0.00417 0.05306 D55 -0.06672 -0.00343 0.00000 -0.00189 -0.00192 -0.06864 D56 3.07650 -0.00881 0.00000 -0.00510 -0.00514 3.07137 D57 3.11108 -0.00044 0.00000 -0.00029 -0.00030 3.11077 D58 -0.02888 -0.00582 0.00000 -0.00350 -0.00352 -0.03240 D59 2.99108 -0.00323 0.00000 -0.00158 -0.00160 2.98948 D60 -0.05048 -0.00541 0.00000 -0.00325 -0.00327 -0.05374 D61 -0.11524 -0.00390 0.00000 -0.00227 -0.00228 -0.11752 D62 3.12639 -0.00609 0.00000 -0.00393 -0.00394 3.12245 D63 0.03374 0.00184 0.00000 0.00112 0.00113 0.03487 D64 -3.10728 0.00033 0.00000 0.00016 0.00016 -3.10712 D65 -3.14013 0.00279 0.00000 0.00191 0.00191 -3.13822 D66 0.00203 0.00129 0.00000 0.00095 0.00095 0.00298 D67 -0.36639 0.00191 0.00000 0.00141 0.00141 -0.36498 D68 1.73652 0.00601 0.00000 0.00405 0.00404 1.74057 D69 -2.45876 0.00271 0.00000 0.00215 0.00214 -2.45662 D70 2.81456 0.00097 0.00000 0.00056 0.00057 2.81513 D71 -1.36572 0.00508 0.00000 0.00320 0.00320 -1.36251 D72 0.72219 0.00177 0.00000 0.00129 0.00130 0.72349 D73 0.14174 0.00243 0.00000 0.00113 0.00114 0.14288 D74 2.16282 -0.00284 0.00000 -0.00145 -0.00146 2.16135 D75 -2.00292 -0.00057 0.00000 -0.00031 -0.00031 -2.00322 D76 -3.01692 0.00349 0.00000 0.00183 0.00184 -3.01508 D77 -0.99585 -0.00178 0.00000 -0.00075 -0.00076 -0.99661 D78 1.12160 0.00049 0.00000 0.00040 0.00040 1.12200 D79 3.11012 0.00195 0.00000 0.00131 0.00131 3.11144 D80 -0.03085 0.00074 0.00000 0.00051 0.00051 -0.03035 D81 -0.01684 0.00110 0.00000 0.00074 0.00074 -0.01610 D82 3.12537 -0.00011 0.00000 -0.00007 -0.00007 3.12530 D83 0.03394 -0.00095 0.00000 -0.00064 -0.00064 0.03329 D84 -3.10862 -0.00232 0.00000 -0.00154 -0.00154 -3.11017 D85 -3.12145 -0.00018 0.00000 -0.00011 -0.00012 -3.12157 D86 0.01918 -0.00155 0.00000 -0.00102 -0.00102 0.01816 D87 0.00846 -0.00044 0.00000 -0.00027 -0.00027 0.00818 D88 -3.13375 0.00077 0.00000 0.00053 0.00053 -3.13322 D89 3.13625 -0.00056 0.00000 -0.00036 -0.00036 3.13589 D90 -0.00596 0.00065 0.00000 0.00044 0.00044 -0.00551 D91 0.00372 -0.00057 0.00000 -0.00038 -0.00038 0.00334 D92 -3.13680 -0.00024 0.00000 -0.00016 -0.00016 -3.13696 D93 -3.12462 -0.00047 0.00000 -0.00030 -0.00030 -3.12492 D94 0.01804 -0.00013 0.00000 -0.00008 -0.00008 0.01796 D95 0.01189 0.00085 0.00000 0.00061 0.00061 0.01250 D96 2.09629 0.00159 0.00000 0.00104 0.00104 2.09733 D97 -2.09196 0.00049 0.00000 0.00037 0.00037 -2.09159 D98 3.13760 0.00070 0.00000 0.00051 0.00050 3.13810 D99 -1.06119 0.00144 0.00000 0.00093 0.00093 -1.06026 D100 1.03375 0.00034 0.00000 0.00026 0.00026 1.03401 D101 1.13455 -0.00612 0.00000 -0.00310 -0.00313 1.13143 D102 -1.96260 -0.00623 0.00000 -0.00313 -0.00317 -1.96577 D103 -0.94008 0.00663 0.00000 0.00329 0.00332 -0.93676 D104 2.24595 0.00652 0.00000 0.00325 0.00328 2.24923 D105 -3.01279 -0.00093 0.00000 -0.00054 -0.00054 -3.01333 D106 0.17324 -0.00104 0.00000 -0.00058 -0.00058 0.17266 D107 0.00443 -0.00129 0.00000 -0.00075 -0.00075 0.00368 D108 -3.13854 -0.00170 0.00000 -0.00108 -0.00109 -3.13963 D109 -3.13709 0.00189 0.00000 0.00119 0.00120 -3.13588 D110 0.00312 0.00148 0.00000 0.00086 0.00087 0.00399 D111 3.14155 -0.00076 0.00000 -0.00053 -0.00053 3.14102 D112 -1.04594 -0.00130 0.00000 -0.00087 -0.00088 -1.04681 D113 1.04828 0.00053 0.00000 0.00028 0.00028 1.04856 D114 -1.02172 -0.00007 0.00000 -0.00007 -0.00007 -1.02178 D115 1.07398 -0.00061 0.00000 -0.00041 -0.00041 1.07357 D116 -3.11499 0.00122 0.00000 0.00074 0.00074 -3.11424 D117 1.09421 -0.00102 0.00000 -0.00062 -0.00062 1.09359 D118 -3.09328 -0.00156 0.00000 -0.00096 -0.00097 -3.09424 D119 -0.99906 0.00027 0.00000 0.00019 0.00019 -0.99887 D120 -3.14121 0.00075 0.00000 0.00052 0.00052 -3.14069 D121 -1.04829 -0.00009 0.00000 -0.00001 -0.00001 -1.04830 D122 1.04607 0.00094 0.00000 0.00064 0.00064 1.04671 D123 1.01293 -0.00004 0.00000 -0.00002 -0.00002 1.01291 D124 3.10584 -0.00089 0.00000 -0.00055 -0.00055 3.10529 D125 -1.08298 0.00014 0.00000 0.00010 0.00010 -1.08288 D126 -1.08778 0.00052 0.00000 0.00030 0.00030 -1.08748 D127 1.00513 -0.00033 0.00000 -0.00023 -0.00023 1.00490 D128 3.09950 0.00070 0.00000 0.00042 0.00042 3.09991 D129 3.14124 0.00017 0.00000 0.00012 0.00012 3.14136 D130 -1.04728 -0.00081 0.00000 -0.00050 -0.00050 -1.04777 D131 1.04719 0.00108 0.00000 0.00069 0.00069 1.04789 D132 -1.05989 -0.00026 0.00000 -0.00010 -0.00010 -1.05999 D133 1.03478 -0.00125 0.00000 -0.00072 -0.00072 1.03406 D134 3.12925 0.00064 0.00000 0.00047 0.00047 3.12972 D135 1.06363 0.00121 0.00000 0.00074 0.00074 1.06437 D136 -3.12489 0.00022 0.00000 0.00012 0.00012 -3.12477 D137 -1.03042 0.00211 0.00000 0.00131 0.00131 -1.02911 D138 -0.00314 0.00231 0.00000 0.00139 0.00140 -0.00174 D139 3.13789 0.00380 0.00000 0.00235 0.00236 3.14025 D140 3.14009 -0.00305 0.00000 -0.00180 -0.00182 3.13826 D141 -0.00207 -0.00156 0.00000 -0.00084 -0.00086 -0.00293 D142 -3.14067 0.00389 0.00000 0.00244 0.00244 -3.13824 D143 -1.04807 0.00289 0.00000 0.00181 0.00181 -1.04627 D144 1.04702 0.00497 0.00000 0.00312 0.00312 1.05014 D145 1.05561 -0.00290 0.00000 -0.00171 -0.00171 1.05390 D146 -3.13498 -0.00390 0.00000 -0.00234 -0.00234 -3.13732 D147 -1.03989 -0.00182 0.00000 -0.00103 -0.00102 -1.04091 D148 -1.05590 0.00043 0.00000 0.00025 0.00025 -1.05566 D149 1.03670 -0.00057 0.00000 -0.00039 -0.00039 1.03631 D150 3.13179 0.00151 0.00000 0.00093 0.00093 3.13272 D151 3.14158 -0.00239 0.00000 -0.00158 -0.00158 3.14000 D152 -1.04672 -0.00245 0.00000 -0.00162 -0.00162 -1.04835 D153 1.04710 -0.00081 0.00000 -0.00058 -0.00058 1.04651 D154 -1.02763 -0.00050 0.00000 -0.00022 -0.00022 -1.02786 D155 1.06724 -0.00057 0.00000 -0.00026 -0.00026 1.06698 D156 -3.12212 0.00108 0.00000 0.00077 0.00077 -3.12135 D157 1.07303 -0.00020 0.00000 -0.00023 -0.00023 1.07280 D158 -3.11527 -0.00026 0.00000 -0.00027 -0.00027 -3.11555 D159 -1.02145 0.00139 0.00000 0.00076 0.00077 -1.02069 D160 3.14133 -0.00226 0.00000 -0.00135 -0.00135 3.13997 D161 -1.04833 -0.00337 0.00000 -0.00205 -0.00205 -1.05038 D162 1.04800 -0.00138 0.00000 -0.00080 -0.00080 1.04720 D163 1.03139 0.00084 0.00000 0.00048 0.00048 1.03187 D164 3.12492 -0.00026 0.00000 -0.00021 -0.00022 3.12470 D165 -1.06193 0.00173 0.00000 0.00104 0.00104 -1.06090 D166 -1.07555 0.00074 0.00000 0.00039 0.00039 -1.07516 D167 1.01798 -0.00037 0.00000 -0.00030 -0.00030 1.01767 D168 3.11431 0.00162 0.00000 0.00095 0.00095 3.11526 D169 -0.01408 0.00132 0.00000 0.00087 0.00087 -0.01321 D170 3.12644 0.00098 0.00000 0.00065 0.00065 3.12709 D171 3.12655 -0.00006 0.00000 -0.00004 -0.00004 3.12650 D172 -0.01612 -0.00041 0.00000 -0.00026 -0.00027 -0.01639 D173 -3.14140 -0.00022 0.00000 -0.00012 -0.00012 -3.14152 D174 -1.04575 -0.00120 0.00000 -0.00073 -0.00074 -1.04648 D175 1.04826 0.00101 0.00000 0.00065 0.00065 1.04891 D176 1.08127 0.00021 0.00000 0.00014 0.00014 1.08141 D177 -3.10626 -0.00077 0.00000 -0.00047 -0.00047 -3.10674 D178 -1.01226 0.00144 0.00000 0.00092 0.00092 -1.01134 D179 -1.08072 0.00011 0.00000 0.00006 0.00006 -1.08066 D180 1.01493 -0.00087 0.00000 -0.00056 -0.00056 1.01437 D181 3.10894 0.00134 0.00000 0.00083 0.00083 3.10977 D182 3.14111 -0.00033 0.00000 -0.00022 -0.00022 3.14088 D183 -1.04715 -0.00089 0.00000 -0.00057 -0.00057 -1.04773 D184 1.04611 0.00036 0.00000 0.00021 0.00021 1.04632 D185 -1.06930 -0.00024 0.00000 -0.00016 -0.00016 -1.06946 D186 1.02562 -0.00080 0.00000 -0.00051 -0.00051 1.02511 D187 3.11889 0.00045 0.00000 0.00028 0.00028 3.11916 D188 1.09165 0.00034 0.00000 0.00023 0.00023 1.09188 D189 -3.09661 -0.00022 0.00000 -0.00012 -0.00012 -3.09673 D190 -1.00335 0.00103 0.00000 0.00066 0.00066 -1.00268 D191 3.14088 0.00051 0.00000 0.00032 0.00032 3.14120 D192 -1.04775 -0.00001 0.00000 -0.00001 -0.00001 -1.04776 D193 1.04803 0.00081 0.00000 0.00051 0.00051 1.04854 D194 1.06218 0.00028 0.00000 0.00016 0.00016 1.06234 D195 -3.12645 -0.00024 0.00000 -0.00017 -0.00017 -3.12662 D196 -1.03067 0.00058 0.00000 0.00035 0.00035 -1.03032 D197 -1.08675 -0.00075 0.00000 -0.00047 -0.00047 -1.08721 D198 1.00781 -0.00127 0.00000 -0.00079 -0.00079 1.00701 D199 3.10359 -0.00045 0.00000 -0.00028 -0.00028 3.10331 D200 0.00708 0.00060 0.00000 0.00037 0.00037 0.00745 D201 -3.13591 0.00080 0.00000 0.00049 0.00049 -3.13542 D202 3.10784 0.00039 0.00000 0.00027 0.00027 3.10811 D203 -0.03516 0.00059 0.00000 0.00039 0.00039 -0.03476 D204 3.13453 -0.00065 0.00000 -0.00045 -0.00045 3.13408 D205 -0.00471 -0.00055 0.00000 -0.00038 -0.00038 -0.00509 D206 0.03609 -0.00046 0.00000 -0.00036 -0.00036 0.03573 D207 -3.10315 -0.00036 0.00000 -0.00028 -0.00028 -3.10344 D208 -3.13215 -0.00025 0.00000 -0.00016 -0.00016 -3.13231 D209 0.00984 -0.00022 0.00000 -0.00015 -0.00015 0.00969 D210 0.00804 -0.00005 0.00000 -0.00004 -0.00004 0.00800 D211 -3.13316 -0.00002 0.00000 -0.00002 -0.00002 -3.13318 D212 -3.12441 -0.00023 0.00000 -0.00016 -0.00016 -3.12457 D213 0.01589 -0.00022 0.00000 -0.00014 -0.00014 0.01575 D214 0.01758 -0.00020 0.00000 -0.00014 -0.00014 0.01744 D215 -3.12531 -0.00020 0.00000 -0.00013 -0.00013 -3.12543 D216 3.12863 0.00020 0.00000 0.00010 0.00010 3.12874 D217 -0.01484 0.00022 0.00000 0.00013 0.00013 -0.01471 D218 -0.01426 0.00020 0.00000 0.00012 0.00012 -0.01413 D219 3.12546 0.00023 0.00000 0.00015 0.00015 3.12561 D220 -0.01230 0.00038 0.00000 0.00023 0.00023 -0.01207 D221 3.12695 0.00029 0.00000 0.00016 0.00016 3.12710 D222 3.12742 0.00041 0.00000 0.00025 0.00025 3.12767 D223 -0.01652 0.00031 0.00000 0.00018 0.00018 -0.01634 Item Value Threshold Converged? Maximum Force 0.150175 0.000450 NO RMS Force 0.037674 0.000300 NO Maximum Displacement 0.554558 0.001800 NO RMS Displacement 0.045018 0.001200 NO Predicted change in Energy=-2.238782D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.671198 -0.938882 0.257483 2 16 0 -1.500772 -0.261502 -1.563641 3 16 0 -4.560845 -0.419649 -0.255585 4 16 0 -3.591540 0.581061 1.246291 5 16 0 -2.007611 -0.456517 1.969277 6 7 0 1.742284 0.068683 1.136384 7 7 0 1.196949 -1.428965 2.628820 8 7 0 1.581377 -0.407463 -1.306431 9 7 0 0.636203 -2.152050 -2.204450 10 7 0 0.895178 1.861379 -0.460526 11 7 0 -0.626036 3.399402 -0.142123 12 5 0 1.927865 0.700180 -0.257750 13 6 0 0.827359 -0.913849 1.420177 14 6 0 2.607061 0.206921 2.214702 15 1 0 3.331548 0.857581 2.286161 16 6 0 2.267702 -0.712148 3.130612 17 1 0 2.697196 -0.853798 3.995459 18 6 0 0.669603 -2.646989 3.325964 19 6 0 -0.155571 -3.489888 2.366329 20 1 0 -0.499075 -4.298229 2.847200 21 1 0 -0.927332 -2.953118 2.022819 22 1 0 0.417826 -3.777890 1.596708 23 6 0 -0.162191 -2.221701 4.532374 24 1 0 -0.513212 -3.035885 4.997751 25 1 0 0.411001 -1.697248 5.165493 26 1 0 -0.928228 -1.653924 4.228665 27 6 0 1.881395 -3.468980 3.783905 28 1 0 1.563781 -4.293197 4.255586 29 1 0 2.428998 -3.729779 2.987004 30 1 0 2.441866 -2.923063 4.408862 31 6 0 0.548527 -1.274747 -1.159530 32 6 0 2.270548 -0.696376 -2.471824 33 1 0 3.039959 -0.207302 -2.822373 34 6 0 1.686508 -1.769873 -3.024216 35 1 0 1.950647 -2.208523 -3.855993 36 6 0 -0.229227 -3.328210 -2.529152 37 6 0 -0.981640 -3.807262 -1.286689 38 1 0 -1.550430 -4.595448 -1.528229 39 1 0 -0.324157 -4.074821 -0.579455 40 1 0 -1.562772 -3.070037 -0.939335 41 6 0 -1.230800 -2.909982 -3.617036 42 1 0 -1.816163 -3.689240 -3.845302 43 1 0 -1.794963 -2.155247 -3.280986 44 1 0 -0.731868 -2.615362 -4.434307 45 6 0 0.662296 -4.454380 -3.042579 46 1 0 0.095356 -5.250352 -3.262888 47 1 0 1.145999 -4.152656 -3.865295 48 1 0 1.327279 -4.703511 -2.336624 49 6 0 0.064171 2.406753 0.424298 50 1 0 -0.026763 2.120901 1.353733 51 6 0 0.699328 2.535760 -1.647366 52 1 0 1.161514 2.343904 -2.486494 53 6 0 -0.231774 3.496341 -1.459461 54 1 0 -0.561888 4.134759 -2.120956 55 6 0 -1.665117 4.266168 0.493443 56 6 0 -1.827137 3.858481 1.945220 57 1 0 -2.522058 4.435893 2.375648 58 1 0 -2.111180 2.899811 1.995044 59 1 0 -0.954646 3.973095 2.424113 60 6 0 -1.181757 5.719592 0.405645 61 1 0 -1.862210 6.322068 0.824999 62 1 0 -0.309784 5.811448 0.889951 63 1 0 -1.057347 5.973933 -0.555290 64 6 0 -2.962157 4.064473 -0.285972 65 1 0 -3.682447 4.633028 0.115649 66 1 0 -2.823444 4.327437 -1.241713 67 1 0 -3.233122 3.101179 -0.240103 68 6 0 3.434298 1.223707 -0.448291 69 6 0 4.490628 0.292042 -0.458167 70 1 0 4.287669 -0.658646 -0.355062 71 6 0 5.804990 0.687231 -0.611232 72 1 0 6.512274 0.012833 -0.621223 73 6 0 6.125812 2.003600 -0.747644 74 1 0 7.056898 2.274458 -0.869807 75 6 0 5.116508 2.957662 -0.712996 76 1 0 5.336202 3.906191 -0.799084 77 6 0 3.790047 2.560853 -0.557571 78 1 0 3.091579 3.244178 -0.522655 79 16 0 -3.417259 0.063749 -2.120583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0840290 0.0744312 0.0635033 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7464.8437602413 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187853 LenP2D= 361031. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 4.69D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999846 0.003056 -0.011096 -0.013214 Ang= 2.01 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 76023468. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 4675. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 4665 898. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2882 2767. EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.02228 SCF Done: E(RMN15L) = -4903.94781868 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0021 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187853 LenP2D= 361031. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.005099027 0.011193715 0.009682900 2 16 0.001208953 -0.008276461 -0.028783925 3 16 0.016950062 0.007847496 -0.006728337 4 16 -0.000749844 -0.013265084 -0.009269618 5 16 0.004109379 -0.003581372 0.003738223 6 7 -0.007062672 0.001843572 0.005237443 7 7 -0.003736078 -0.008811870 0.003395398 8 7 0.001657083 0.007598778 -0.003259856 9 7 0.002283495 0.001826551 0.008370646 10 7 0.002618073 -0.001733585 -0.008605957 11 7 -0.007964872 -0.002084828 -0.008002962 12 5 0.001366838 -0.005518478 0.001761560 13 6 -0.000514760 0.002209931 0.000708808 14 6 -0.024789975 -0.081764375 0.039912510 15 1 0.035685042 0.083398995 -0.056107393 16 6 0.027757109 -0.069602439 -0.049080691 17 1 -0.036433633 0.077522657 0.062820167 18 6 0.001934384 0.000112727 0.001204805 19 6 -0.014978408 0.072518601 -0.020031321 20 1 -0.034157337 -0.020210804 0.074043738 21 1 -0.030678429 -0.051229163 -0.058022763 22 1 0.083336301 -0.010617509 0.002931107 23 6 0.076428799 -0.008856585 -0.002725453 24 1 -0.032223271 -0.023538501 0.074117483 25 1 -0.017522380 0.082036263 -0.012298136 26 1 -0.035481345 -0.045071102 -0.061214136 27 6 -0.032479527 -0.041393527 -0.059586170 28 1 -0.032167563 -0.022634549 0.073945094 29 1 0.083957818 -0.011412305 0.000354087 30 1 -0.016535722 0.081004986 -0.010250311 31 6 0.007611757 0.009150879 0.017135165 32 6 -0.068314267 -0.048497320 0.041286743 33 1 0.064632854 0.064565641 -0.053644973 34 6 -0.082227754 0.032785079 -0.006740291 35 1 0.089787369 -0.052059152 0.016089002 36 6 -0.008273883 -0.005294196 -0.004255137 37 6 0.066054634 0.007274929 -0.045017065 38 1 -0.000059831 -0.070799237 0.044833232 39 1 -0.002881628 0.066285729 0.051633507 40 1 -0.068306161 0.000728867 -0.049480307 41 6 -0.001266064 0.063032094 0.047086318 42 1 -0.002856019 -0.070749660 0.047206699 43 1 -0.063191317 0.001219570 -0.051338044 44 1 0.072902983 -0.000116456 -0.044611574 45 6 -0.058747542 0.005783824 -0.049982230 46 1 -0.004544409 -0.069368920 0.045503159 47 1 0.072899061 -0.002484679 -0.041352873 48 1 -0.000466777 0.068129216 0.051170229 49 6 0.066610721 -0.033676029 -0.057851154 50 1 -0.072766019 0.038777157 0.067967327 51 6 -0.086803961 0.021716106 0.011582744 52 1 0.105778497 -0.018361677 -0.001725944 53 6 -0.011744138 0.038670701 0.089615735 54 1 0.004096515 -0.042246917 -0.096868850 55 6 -0.000075192 0.001636376 -0.003383636 56 6 0.057223348 -0.026862639 -0.041694917 57 1 -0.073763408 -0.005913383 -0.038482822 58 1 -0.004247766 -0.043527608 0.072706786 59 1 0.014372935 0.081709870 0.017026584 60 6 0.001592270 -0.043569069 0.068264993 61 1 -0.074107974 -0.005470741 -0.039264352 62 1 0.016777393 0.080501035 0.018209168 63 1 0.059799511 -0.029847105 -0.051772870 64 6 0.014138389 0.074373321 0.015631518 65 1 -0.073757698 -0.007783420 -0.038639757 66 1 0.060409886 -0.031058246 -0.051752919 67 1 -0.000115069 -0.044214151 0.071631844 68 6 0.003972390 -0.001469570 0.009995554 69 6 -0.008837173 0.034323729 -0.089518674 70 1 -0.000307330 -0.049909283 0.100125086 71 6 -0.056446646 -0.034563505 -0.044697235 72 1 0.069301277 0.030664702 0.079993569 73 6 -0.064123974 -0.059486169 -0.009119668 74 1 0.071316534 0.080790529 -0.019566024 75 6 -0.000388769 -0.044228743 0.085371963 76 1 -0.000262634 0.050442594 -0.097245219 77 6 0.060814872 0.026534579 0.062296191 78 1 -0.070165533 -0.028114466 -0.080548156 79 16 -0.037960804 -0.008935919 0.007934641 ------------------------------------------------------------------- Cartesian Forces: Max 0.105778497 RMS 0.045556472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.126910626 RMS 0.029531486 Search for a local minimum. Step number 2 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.25D-01 DEPred=-2.24D-01 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2631D-01 Trust test= 1.00D+00 RLast= 3.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00306 0.00333 0.00342 Eigenvalues --- 0.00389 0.00399 0.00442 0.00446 0.00449 Eigenvalues --- 0.00462 0.00470 0.00533 0.00593 0.00889 Eigenvalues --- 0.00959 0.01172 0.01296 0.01336 0.01363 Eigenvalues --- 0.01481 0.01525 0.01619 0.01966 0.02148 Eigenvalues --- 0.02180 0.02199 0.02207 0.02214 0.02245 Eigenvalues --- 0.02264 0.02275 0.02280 0.02282 0.02302 Eigenvalues --- 0.02478 0.02489 0.02496 0.02514 0.02538 Eigenvalues --- 0.02542 0.02594 0.02602 0.02897 0.03025 Eigenvalues --- 0.03055 0.04037 0.04421 0.04623 0.04643 Eigenvalues --- 0.04707 0.04764 0.05108 0.05261 0.05284 Eigenvalues --- 0.05575 0.05651 0.05718 0.05758 0.05758 Eigenvalues --- 0.05770 0.05777 0.05781 0.05787 0.05798 Eigenvalues --- 0.05802 0.05842 0.05846 0.05847 0.05852 Eigenvalues --- 0.05871 0.05874 0.05887 0.05889 0.05925 Eigenvalues --- 0.05939 0.05946 0.05965 0.06512 0.09060 Eigenvalues --- 0.12511 0.12649 0.14143 0.14922 0.14967 Eigenvalues --- 0.15024 0.15238 0.15259 0.15332 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.17042 0.17304 Eigenvalues --- 0.17626 0.18181 0.19854 0.21383 0.21993 Eigenvalues --- 0.21999 0.22195 0.22757 0.22811 0.22931 Eigenvalues --- 0.23450 0.23519 0.23544 0.23692 0.24394 Eigenvalues --- 0.24748 0.24856 0.24974 0.24978 0.24996 Eigenvalues --- 0.24996 0.25000 0.25145 0.26021 0.26342 Eigenvalues --- 0.27790 0.28961 0.29006 0.29175 0.29241 Eigenvalues --- 0.29639 0.29988 0.30082 0.30143 0.30601 Eigenvalues --- 0.31046 0.31695 0.32222 0.32538 0.32960 Eigenvalues --- 0.32997 0.40576 0.42014 0.42491 0.43859 Eigenvalues --- 0.44257 0.44274 0.45553 0.46616 0.47355 Eigenvalues --- 0.47993 0.48283 0.49104 0.49242 0.50150 Eigenvalues --- 0.51148 0.51263 0.51268 0.51280 0.51290 Eigenvalues --- 0.51309 0.51325 0.51335 0.51338 0.51347 Eigenvalues --- 0.51361 0.51369 0.51373 0.51382 0.51391 Eigenvalues --- 0.51396 0.51401 0.51424 0.51442 0.51457 Eigenvalues --- 0.51466 0.51470 0.51475 0.51476 0.51485 Eigenvalues --- 0.51495 0.51504 0.51536 0.53438 0.53767 Eigenvalues --- 0.56046 0.56481 0.57266 0.57585 0.57605 Eigenvalues --- 0.57621 0.57638 0.57653 0.57671 0.57698 Eigenvalues --- 0.57721 0.57733 0.57754 0.57806 0.58056 Eigenvalues --- 0.75276 RFO step: Lambda=-5.98483393D-02 EMin= 2.29998086D-03 Quartic linear search produced a step of 1.39770. Iteration 1 RMS(Cart)= 0.15105072 RMS(Int)= 0.01796555 Iteration 2 RMS(Cart)= 0.10106702 RMS(Int)= 0.00715751 Iteration 3 RMS(Cart)= 0.00826150 RMS(Int)= 0.00079657 Iteration 4 RMS(Cart)= 0.00007733 RMS(Int)= 0.00079612 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00079612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99244 0.01490 0.01600 -0.03195 -0.01595 3.97648 R2 4.20391 -0.02119 -0.01795 -0.02054 -0.03849 4.16542 R3 3.58458 0.00628 0.00637 -0.01720 -0.01114 3.57345 R4 3.58971 0.01628 0.01614 -0.02443 -0.00880 3.58091 R5 3.82122 0.02156 0.00570 0.08797 0.09367 3.91489 R6 3.87122 -0.00254 -0.01634 0.11803 0.10169 3.97291 R7 3.83019 0.00869 0.00151 0.04233 0.04384 3.87403 R8 2.91339 0.00696 0.00457 0.01258 0.01729 2.93068 R9 2.59313 0.00174 0.00061 0.00078 0.00077 2.59390 R10 2.62510 0.00021 -0.00020 0.00258 0.00232 2.62742 R11 2.57915 0.00393 0.00255 0.00013 0.00261 2.58176 R12 2.61311 0.00970 0.00601 0.00580 0.01199 2.62510 R13 2.83313 0.00218 0.00197 -0.00189 0.00009 2.83322 R14 2.95587 -0.00059 -0.00019 0.00421 0.00488 2.96075 R15 2.56373 0.00712 0.00494 0.00083 0.00601 2.56974 R16 2.61614 0.00142 0.00072 0.00244 0.00318 2.61932 R17 2.58361 0.01005 0.00796 -0.00657 0.00125 2.58486 R18 2.61931 0.00319 0.00149 0.00505 0.00664 2.62595 R19 2.82686 0.00600 0.00458 0.00124 0.00582 2.83268 R20 2.96147 0.00505 0.00329 0.00781 0.01110 2.97257 R21 2.51477 0.00786 0.00453 0.00368 0.00823 2.52300 R22 2.60600 0.00012 0.00014 -0.00088 -0.00072 2.60528 R23 2.52303 0.00912 0.00455 0.00887 0.01342 2.53645 R24 2.60496 0.00639 0.00450 0.00062 0.00510 2.61006 R25 2.82507 0.00224 0.00121 0.00430 0.00551 2.83059 R26 3.03519 0.00742 0.00549 0.00731 0.01281 3.04800 R27 1.84512 0.10632 0.07037 0.00799 0.07836 1.92348 R28 2.53445 0.01925 0.01257 0.00345 0.01619 2.55064 R29 1.84429 0.10593 0.07012 0.00773 0.07785 1.92214 R30 2.87356 0.00972 0.00792 -0.00093 0.00700 2.88055 R31 2.88341 0.00940 0.00745 0.00101 0.00847 2.89188 R32 2.89925 0.00748 0.00580 0.00219 0.00799 2.90724 R33 1.89223 0.08397 0.05637 0.01493 0.07130 1.96352 R34 1.89137 0.08316 0.05577 0.01496 0.07074 1.96210 R35 1.89354 0.08406 0.05669 0.01364 0.07033 1.96388 R36 1.89226 0.08417 0.05656 0.01462 0.07118 1.96344 R37 1.89392 0.08477 0.05701 0.01476 0.07177 1.96569 R38 1.89107 0.08387 0.05597 0.01666 0.07263 1.96370 R39 1.89227 0.08374 0.05626 0.01465 0.07091 1.96318 R40 1.89250 0.08473 0.05694 0.01467 0.07161 1.96411 R41 1.89230 0.08320 0.05606 0.01363 0.06969 1.96199 R42 1.84582 0.10560 0.06991 0.00813 0.07805 1.92387 R43 2.53437 0.02235 0.01486 0.00230 0.01736 2.55173 R44 1.84579 0.10473 0.06946 0.00747 0.07693 1.92271 R45 2.89031 0.00539 0.00470 -0.00281 0.00189 2.89221 R46 2.90401 0.00637 0.00521 -0.00029 0.00492 2.90893 R47 2.88249 0.01043 0.00790 0.00412 0.01202 2.89450 R48 1.89265 0.08376 0.05624 0.01491 0.07116 1.96381 R49 1.89355 0.08406 0.05680 0.01303 0.06983 1.96338 R50 1.89149 0.08429 0.05669 0.01416 0.07084 1.96233 R51 1.89161 0.08507 0.05712 0.01478 0.07190 1.96352 R52 1.89051 0.08140 0.05409 0.01767 0.07176 1.96228 R53 1.89319 0.08546 0.05742 0.01494 0.07236 1.96555 R54 1.89306 0.08307 0.05585 0.01458 0.07043 1.96348 R55 1.89149 0.08373 0.05641 0.01354 0.06994 1.96143 R56 1.89222 0.08520 0.05722 0.01481 0.07203 1.96425 R57 1.84558 0.10685 0.07088 0.00722 0.07810 1.92368 R58 1.84629 0.10695 0.07082 0.00812 0.07894 1.92524 R59 2.55286 0.01703 0.01144 0.00102 0.01245 2.56531 R60 1.84587 0.10535 0.06982 0.00775 0.07757 1.92345 R61 2.86598 0.01231 0.00936 0.00395 0.01332 2.87930 R62 2.89923 0.00489 0.00391 0.00053 0.00444 2.90367 R63 2.88484 0.00890 0.00688 0.00239 0.00927 2.89411 R64 1.89123 0.08340 0.05602 0.01441 0.07044 1.96166 R65 1.89181 0.08479 0.05698 0.01455 0.07153 1.96334 R66 1.89323 0.08465 0.05688 0.01486 0.07174 1.96497 R67 1.89148 0.08403 0.05648 0.01433 0.07081 1.96228 R68 1.89287 0.08422 0.05660 0.01472 0.07132 1.96418 R69 1.89309 0.08451 0.05685 0.01447 0.07132 1.96441 R70 1.89291 0.08362 0.05619 0.01471 0.07090 1.96381 R71 1.89146 0.08537 0.05735 0.01454 0.07190 1.96336 R72 1.89299 0.08417 0.05730 0.01037 0.06767 1.96066 R73 2.66172 0.00707 0.00507 0.00003 0.00510 2.66682 R74 2.62288 0.02197 0.01487 0.00330 0.01816 2.64104 R75 1.84733 0.11187 0.07372 0.01014 0.08386 1.93119 R76 2.60970 0.01888 0.01295 0.00343 0.01639 2.62609 R77 1.84688 0.11019 0.07262 0.01004 0.08266 1.92953 R78 2.57333 0.04200 0.02764 0.00842 0.03607 2.60941 R79 1.84692 0.10952 0.07220 0.00995 0.08216 1.92908 R80 2.62538 0.01257 0.00901 0.00063 0.00965 2.63503 R81 1.84709 0.10955 0.07224 0.00988 0.08212 1.92921 R82 2.63284 0.01212 0.00812 0.00274 0.01086 2.64370 R83 1.84769 0.11044 0.07286 0.00986 0.08272 1.93041 A1 1.93679 -0.09223 -0.06840 -0.12551 -0.19610 1.74068 A2 2.55771 0.05081 0.03979 0.05893 0.09992 2.65763 A3 1.23005 0.06509 0.05353 0.01683 0.06991 1.29996 A4 1.57087 0.04808 0.03104 0.11313 0.14440 1.71527 A5 1.52308 -0.01632 -0.01312 0.01659 0.00311 1.52619 A6 2.29313 -0.12691 -0.07878 -0.24766 -0.32644 1.96669 A7 1.96190 -0.02163 -0.00609 -0.10877 -0.11486 1.84705 A8 1.88177 -0.11403 -0.08220 -0.11896 -0.20117 1.68060 A9 2.16586 -0.00068 -0.00083 0.00663 0.00513 2.17099 A10 2.19722 -0.00451 -0.00310 -0.00750 -0.01024 2.18698 A11 1.90264 0.00465 0.00348 -0.00151 0.00207 1.90471 A12 1.91282 -0.00064 -0.00071 0.00227 0.00130 1.91412 A13 2.24358 0.00255 0.00294 -0.00716 -0.00414 2.23945 A14 2.12325 -0.00185 -0.00220 0.00592 0.00382 2.12707 A15 2.15165 -0.00009 0.00046 0.00162 0.00223 2.15388 A16 2.21665 -0.00166 -0.00126 -0.00425 -0.00543 2.21123 A17 1.91424 0.00165 0.00072 0.00220 0.00259 1.91683 A18 1.90042 0.00070 -0.00001 0.00454 0.00430 1.90471 A19 2.25663 0.00490 0.00507 -0.00852 -0.00334 2.25329 A20 2.12562 -0.00559 -0.00503 0.00368 -0.00126 2.12436 A21 2.25122 -0.00112 -0.00348 0.02352 0.01990 2.27113 A22 2.17401 -0.00514 -0.00161 -0.02389 -0.02560 2.14841 A23 1.85786 0.00625 0.00510 0.00001 0.00503 1.86289 A24 1.88584 -0.00138 -0.00099 0.00007 -0.00095 1.88488 A25 2.22688 0.00295 0.00087 0.01374 0.01461 2.24148 A26 2.17038 -0.00157 0.00012 -0.01368 -0.01357 2.15681 A27 1.86454 -0.00948 -0.00718 0.00759 -0.00025 1.86429 A28 1.91898 0.00668 0.00344 0.03302 0.03669 1.95567 A29 1.93231 0.00059 0.00067 -0.01235 -0.01161 1.92070 A30 1.86709 0.00705 0.00562 0.00232 0.00788 1.87497 A31 1.93804 0.00011 -0.00074 0.00079 -0.00002 1.93802 A32 1.94033 -0.00482 -0.00180 -0.02891 -0.03066 1.90967 A33 1.99262 0.00233 0.00059 0.01104 0.01136 2.00398 A34 2.42152 -0.00463 -0.00209 -0.01193 -0.01390 2.40762 A35 1.84713 0.00181 0.00111 0.00120 0.00253 1.84966 A36 2.19573 -0.00621 -0.00519 -0.00737 -0.01248 2.18325 A37 1.88010 -0.00321 -0.00266 0.00368 0.00083 1.88094 A38 2.20735 0.00941 0.00785 0.00371 0.01164 2.21899 A39 1.87900 -0.00275 -0.00138 -0.00507 -0.00643 1.87257 A40 2.19827 -0.00590 -0.00547 -0.00167 -0.00714 2.19112 A41 2.20592 0.00866 0.00685 0.00673 0.01357 2.21949 A42 1.92598 -0.00012 -0.00020 0.00072 0.00053 1.92651 A43 1.91024 -0.00105 -0.00041 -0.00694 -0.00737 1.90287 A44 1.87156 0.00127 0.00055 0.01011 0.01066 1.88223 A45 1.93654 0.00213 0.00195 -0.00283 -0.00089 1.93565 A46 1.89652 -0.00130 -0.00072 -0.00518 -0.00590 1.89062 A47 1.92187 -0.00098 -0.00123 0.00463 0.00340 1.92528 A48 1.90771 -0.00474 -0.00427 -0.00014 -0.00441 1.90330 A49 1.91532 0.00606 0.00493 0.00666 0.01158 1.92690 A50 1.91082 0.00096 0.00091 -0.00083 0.00007 1.91089 A51 1.91054 -0.00094 -0.00071 -0.00111 -0.00181 1.90873 A52 1.91042 0.00082 0.00075 -0.00172 -0.00098 1.90944 A53 1.90899 -0.00217 -0.00161 -0.00287 -0.00449 1.90450 A54 1.90915 -0.00172 -0.00185 0.00347 0.00161 1.91076 A55 1.91086 0.00158 0.00108 0.00423 0.00530 1.91616 A56 1.91291 0.00204 0.00179 0.00049 0.00228 1.91519 A57 1.90962 -0.00052 -0.00022 -0.00308 -0.00331 1.90631 A58 1.91138 -0.00033 -0.00010 -0.00260 -0.00271 1.90867 A59 1.90988 -0.00106 -0.00070 -0.00250 -0.00320 1.90668 A60 1.90823 -0.00338 -0.00312 0.00020 -0.00292 1.90532 A61 1.91123 0.00088 0.00055 0.00320 0.00373 1.91496 A62 1.91376 0.00535 0.00403 0.00960 0.01360 1.92737 A63 1.91125 0.00045 0.00058 -0.00317 -0.00259 1.90866 A64 1.90952 -0.00169 -0.00110 -0.00577 -0.00685 1.90267 A65 1.90980 -0.00161 -0.00094 -0.00408 -0.00507 1.90473 A66 2.04495 0.00031 -0.00223 0.01864 0.01523 2.06018 A67 2.38147 -0.00101 0.00176 -0.01846 -0.01584 2.36563 A68 1.85317 0.00085 0.00066 -0.00103 -0.00012 1.85305 A69 2.20155 -0.00725 -0.00636 -0.00460 -0.01098 2.19056 A70 1.87233 -0.00118 -0.00046 -0.00083 -0.00129 1.87104 A71 2.20931 0.00842 0.00682 0.00546 0.01224 2.22155 A72 1.88293 -0.00231 -0.00123 -0.00349 -0.00463 1.87830 A73 2.19535 -0.00616 -0.00567 -0.00138 -0.00709 2.18826 A74 2.20490 0.00847 0.00689 0.00487 0.01172 2.21662 A75 1.93322 -0.00162 -0.00150 0.00070 -0.00080 1.93242 A76 1.89309 0.00449 0.00477 -0.00764 -0.00288 1.89020 A77 1.89169 -0.00173 -0.00229 0.01007 0.00778 1.89948 A78 1.91738 0.00141 0.00127 -0.00090 0.00036 1.91774 A79 1.90679 0.00079 0.00108 -0.00584 -0.00477 1.90203 A80 1.92152 -0.00342 -0.00341 0.00383 0.00043 1.92195 A81 1.90705 -0.00483 -0.00437 0.00004 -0.00432 1.90273 A82 1.91155 0.00195 0.00157 0.00207 0.00363 1.91518 A83 1.91434 0.00414 0.00334 0.00487 0.00820 1.92255 A84 1.90998 0.00060 0.00067 -0.00282 -0.00214 1.90784 A85 1.91092 -0.00035 -0.00026 -0.00054 -0.00079 1.91013 A86 1.90995 -0.00153 -0.00097 -0.00363 -0.00463 1.90533 A87 1.90784 -0.00293 -0.00282 0.00225 -0.00057 1.90727 A88 1.91247 0.00313 0.00304 -0.00241 0.00062 1.91309 A89 1.91023 0.00098 0.00050 0.00423 0.00473 1.91495 A90 1.91148 -0.00005 -0.00015 0.00189 0.00174 1.91321 A91 1.91149 -0.00021 0.00002 -0.00332 -0.00330 1.90819 A92 1.91030 -0.00093 -0.00058 -0.00263 -0.00321 1.90708 A93 1.90698 -0.00352 -0.00324 0.00005 -0.00318 1.90380 A94 1.91405 0.00543 0.00407 0.00983 0.01387 1.92793 A95 1.91191 0.00163 0.00123 0.00320 0.00440 1.91631 A96 1.90948 -0.00180 -0.00121 -0.00585 -0.00704 1.90244 A97 1.91050 0.00022 0.00037 -0.00306 -0.00269 1.90781 A98 1.91088 -0.00196 -0.00124 -0.00419 -0.00549 1.90538 A99 1.92350 -0.00179 -0.00121 -0.00268 -0.00399 1.91951 A100 2.17847 0.00017 0.00020 -0.00154 -0.00146 2.17700 A101 2.18122 0.00162 0.00101 0.00422 0.00510 2.18632 A102 2.18457 -0.00619 -0.00477 -0.00955 -0.01439 2.17018 A103 1.90276 -0.00518 -0.00481 0.00277 -0.00209 1.90067 A104 2.19585 0.01138 0.00957 0.00682 0.01632 2.21217 A105 1.85464 0.00211 0.00194 -0.00060 0.00131 1.85595 A106 2.20989 -0.00960 -0.00796 -0.00747 -0.01543 2.19447 A107 2.21865 0.00749 0.00602 0.00806 0.01409 2.23273 A108 1.90219 0.00007 0.00004 0.00361 0.00362 1.90581 A109 1.88173 -0.00080 -0.00072 -0.00206 -0.00277 1.87897 A110 1.87222 0.00039 0.00007 0.00505 0.00508 1.87730 A111 1.92101 0.00084 0.00082 -0.00231 -0.00148 1.91953 A112 1.94169 0.00057 0.00023 0.00514 0.00534 1.94703 A113 1.94296 -0.00112 -0.00049 -0.00919 -0.00967 1.93328 A114 1.90793 -0.00340 -0.00303 -0.00122 -0.00424 1.90369 A115 1.91280 0.00386 0.00299 0.00635 0.00931 1.92211 A116 1.91111 0.00309 0.00247 0.00382 0.00626 1.91737 A117 1.91143 -0.00096 -0.00068 -0.00274 -0.00341 1.90802 A118 1.91041 -0.00087 -0.00060 -0.00375 -0.00434 1.90607 A119 1.91013 -0.00172 -0.00114 -0.00246 -0.00366 1.90646 A120 1.90929 -0.00253 -0.00242 0.00139 -0.00103 1.90826 A121 1.91078 0.00108 0.00062 0.00443 0.00504 1.91581 A122 1.91192 0.00292 0.00218 0.00528 0.00745 1.91937 A123 1.91138 0.00031 0.00050 -0.00312 -0.00261 1.90876 A124 1.91080 -0.00075 -0.00038 -0.00417 -0.00454 1.90626 A125 1.90964 -0.00102 -0.00051 -0.00382 -0.00435 1.90529 A126 1.90843 -0.00169 -0.00160 0.00069 -0.00092 1.90751 A127 1.91246 0.00252 0.00210 0.00144 0.00353 1.91600 A128 1.91081 0.00097 0.00039 0.00659 0.00697 1.91777 A129 1.91068 -0.00100 -0.00062 -0.00501 -0.00562 1.90506 A130 1.91023 0.00028 0.00039 -0.00080 -0.00041 1.90982 A131 1.91118 -0.00109 -0.00066 -0.00291 -0.00359 1.90759 A132 2.08131 -0.00353 -0.00273 0.00000 -0.00272 2.07859 A133 2.16972 -0.00315 -0.00271 0.00270 -0.00001 2.16970 A134 2.03136 0.00668 0.00544 -0.00279 0.00265 2.03401 A135 2.07924 0.00074 0.00088 -0.00295 -0.00208 2.07717 A136 2.12382 -0.00220 -0.00230 0.00477 0.00247 2.12629 A137 2.08012 0.00146 0.00142 -0.00181 -0.00039 2.07973 A138 2.08569 0.00118 0.00035 0.00406 0.00440 2.09010 A139 2.10826 -0.00404 -0.00259 -0.00348 -0.00605 2.10220 A140 2.08924 0.00286 0.00224 -0.00058 0.00165 2.09089 A141 2.10002 0.00105 0.00079 -0.00132 -0.00054 2.09949 A142 2.08310 -0.00040 0.00025 -0.00114 -0.00088 2.08222 A143 2.10006 -0.00065 -0.00104 0.00247 0.00142 2.10148 A144 2.09547 0.00071 0.00080 -0.00167 -0.00087 2.09460 A145 2.09308 -0.00033 -0.00049 0.00180 0.00131 2.09439 A146 2.09463 -0.00038 -0.00031 -0.00013 -0.00044 2.09419 A147 2.12609 0.00031 -0.00029 0.00081 0.00050 2.12658 A148 2.07987 0.00133 0.00146 -0.00022 0.00125 2.08112 A149 2.07722 -0.00164 -0.00117 -0.00059 -0.00175 2.07548 A150 3.16684 -0.02713 -0.01487 -0.10868 -0.12619 3.04065 A151 3.08102 0.01648 0.01038 0.07326 0.07688 3.15789 D1 -0.45627 0.00825 0.00085 0.13595 0.13144 -0.32484 D2 -2.64604 0.01144 0.00921 0.04235 0.05554 -2.59050 D3 2.74589 -0.00823 -0.00952 0.06269 0.05456 2.80045 D4 -0.04789 -0.04095 -0.04217 0.13235 0.09485 0.04696 D5 2.62806 -0.00345 -0.01502 0.21067 0.19097 2.81903 D6 0.24745 -0.02963 -0.02527 -0.01492 -0.03781 0.20964 D7 3.12393 -0.03197 -0.02728 -0.01182 -0.03639 3.08753 D8 -2.03001 0.01443 0.01325 -0.03666 -0.03083 -2.06084 D9 0.84647 0.01210 0.01123 -0.03357 -0.02941 0.81706 D10 1.07160 0.01333 0.01265 -0.02708 -0.01262 1.05897 D11 -2.33511 0.01099 0.01064 -0.02399 -0.01121 -2.34631 D12 1.75455 0.01557 0.00855 0.07714 0.08620 1.84076 D13 -1.28082 0.01333 0.00589 0.08921 0.09595 -1.18487 D14 -0.94333 -0.01306 -0.01203 0.02656 0.01352 -0.92981 D15 2.30448 -0.01530 -0.01469 0.03863 0.02327 2.32775 D16 0.96323 -0.06757 -0.07014 0.05834 -0.01180 0.95143 D17 -0.54361 -0.00603 -0.00593 0.03537 0.02925 -0.51436 D18 1.47647 0.00050 -0.00147 0.05914 0.05796 1.53443 D19 -2.65590 -0.00059 -0.00092 0.03685 0.03609 -2.61981 D20 2.37597 -0.00887 -0.00830 0.02024 0.01125 2.38722 D21 -1.88714 -0.00234 -0.00384 0.04401 0.03997 -1.84717 D22 0.26368 -0.00344 -0.00330 0.02172 0.01809 0.28177 D23 -0.44086 -0.00815 -0.00683 -0.00364 -0.01113 -0.45199 D24 2.88131 -0.00552 -0.00499 -0.00318 -0.00909 2.87223 D25 2.89055 -0.00480 -0.00416 0.01018 0.00586 2.89641 D26 -0.07046 -0.00217 -0.00232 0.01064 0.00790 -0.06256 D27 0.23423 0.00211 0.00175 0.00771 0.00986 0.24410 D28 -2.90535 0.00463 0.00446 -0.00162 0.00360 -2.90174 D29 -3.10144 -0.00078 -0.00065 -0.00448 -0.00521 -3.10665 D30 0.04216 0.00174 0.00206 -0.01381 -0.01147 0.03069 D31 -2.81734 0.00355 0.00342 -0.00769 -0.00415 -2.82149 D32 0.07315 0.00148 0.00150 -0.00358 -0.00168 0.07147 D33 0.41457 0.00283 0.00323 -0.02118 -0.01795 0.39662 D34 -2.97813 0.00076 0.00132 -0.01707 -0.01547 -2.99360 D35 -0.04869 -0.00036 -0.00023 -0.00474 -0.00517 -0.05386 D36 3.09461 0.00006 0.00022 -0.00418 -0.00408 3.09053 D37 3.00994 0.00056 0.00025 0.00687 0.00711 3.01705 D38 -0.12994 0.00098 0.00070 0.00743 0.00819 -0.12175 D39 0.23383 0.00093 0.00037 0.01347 0.01391 0.24773 D40 -1.90208 -0.00097 -0.00167 0.02114 0.01953 -1.88255 D41 2.29662 0.00005 -0.00028 0.01358 0.01339 2.31002 D42 -2.80778 0.00005 0.00005 -0.00119 -0.00121 -2.80900 D43 1.33949 -0.00185 -0.00199 0.00648 0.00441 1.34390 D44 -0.74499 -0.00083 -0.00060 -0.00107 -0.00173 -0.74671 D45 0.70333 0.00419 0.00446 -0.03283 -0.02787 0.67545 D46 -1.35116 -0.00232 0.00125 -0.07612 -0.07468 -1.42584 D47 2.81197 -0.00099 0.00031 -0.04266 -0.04217 2.76980 D48 -2.39566 0.00773 0.00701 -0.01860 -0.01108 -2.40673 D49 1.83304 0.00122 0.00380 -0.06189 -0.05788 1.77516 D50 -0.28702 0.00256 0.00286 -0.02844 -0.02537 -0.31239 D51 0.16532 0.00678 0.00600 -0.00331 0.00315 0.16848 D52 -3.05240 0.00828 0.00803 -0.01340 -0.00519 -3.05760 D53 -3.01240 0.00371 0.00379 -0.01551 -0.01134 -3.02374 D54 0.05306 0.00521 0.00582 -0.02560 -0.01969 0.03337 D55 -0.06864 -0.00324 -0.00269 -0.00394 -0.00659 -0.07524 D56 3.07137 -0.00746 -0.00718 0.01049 0.00320 3.07456 D57 3.11077 -0.00007 -0.00042 0.00868 0.00829 3.11906 D58 -0.03240 -0.00429 -0.00491 0.02311 0.01808 -0.01432 D59 2.98948 -0.00210 -0.00224 0.00843 0.00583 2.99531 D60 -0.05374 -0.00417 -0.00456 0.01862 0.01400 -0.03975 D61 -0.11752 -0.00261 -0.00318 0.01851 0.01504 -0.10248 D62 3.12245 -0.00467 -0.00551 0.02870 0.02321 -3.13753 D63 0.03487 0.00154 0.00157 -0.00471 -0.00317 0.03170 D64 -3.10712 0.00021 0.00023 -0.00170 -0.00143 -3.10855 D65 -3.13822 0.00223 0.00267 -0.01418 -0.01163 3.13334 D66 0.00298 0.00091 0.00133 -0.01117 -0.00989 -0.00691 D67 -0.36498 0.00146 0.00197 -0.01221 -0.01027 -0.37525 D68 1.74057 0.00507 0.00565 -0.01777 -0.01215 1.72842 D69 -2.45662 0.00255 0.00299 -0.01178 -0.00883 -2.46545 D70 2.81513 0.00075 0.00079 -0.00096 -0.00013 2.81500 D71 -1.36251 0.00437 0.00447 -0.00652 -0.00201 -1.36452 D72 0.72349 0.00184 0.00181 -0.00053 0.00131 0.72479 D73 0.14288 0.00197 0.00160 -0.00590 -0.00463 0.13825 D74 2.16135 -0.00192 -0.00204 0.02127 0.01930 2.18065 D75 -2.00322 -0.00014 -0.00043 0.00656 0.00624 -1.99698 D76 -3.01508 0.00195 0.00258 -0.03828 -0.03593 -3.05100 D77 -0.99661 -0.00195 -0.00106 -0.01110 -0.01200 -1.00861 D78 1.12200 -0.00016 0.00055 -0.02581 -0.02505 1.09695 D79 3.11144 -0.00002 0.00183 -0.05283 -0.05135 3.06008 D80 -0.03035 -0.00010 0.00071 -0.02389 -0.02355 -0.05390 D81 -0.01610 0.00008 0.00103 -0.02480 -0.02372 -0.03982 D82 3.12530 -0.00000 -0.00009 0.00414 0.00408 3.12939 D83 0.03329 -0.00015 -0.00090 0.02412 0.02308 0.05637 D84 -3.11017 -0.00060 -0.00216 0.04620 0.04357 -3.06660 D85 -3.12157 -0.00021 -0.00016 -0.00187 -0.00171 -3.12327 D86 0.01816 -0.00065 -0.00142 0.02022 0.01878 0.03694 D87 0.00818 0.00038 -0.00038 0.02020 0.01970 0.02789 D88 -3.13322 0.00046 0.00074 -0.00878 -0.00828 -3.14150 D89 3.13589 0.00053 -0.00050 0.02972 0.02925 -3.11805 D90 -0.00551 0.00062 0.00062 0.00073 0.00126 -0.00425 D91 0.00334 -0.00080 -0.00053 -0.00700 -0.00751 -0.00417 D92 -3.13696 -0.00026 -0.00023 -0.00037 -0.00064 -3.13760 D93 -3.12492 -0.00099 -0.00042 -0.01640 -0.01675 3.14151 D94 0.01796 -0.00046 -0.00012 -0.00977 -0.00988 0.00808 D95 0.01250 0.00022 0.00086 -0.02527 -0.02445 -0.01195 D96 2.09733 0.00081 0.00145 -0.02720 -0.02579 2.07154 D97 -2.09159 -0.00073 0.00051 -0.03642 -0.03595 -2.12754 D98 3.13810 0.00041 0.00071 -0.01416 -0.01342 3.12468 D99 -1.06026 0.00099 0.00130 -0.01609 -0.01475 -1.07501 D100 1.03401 -0.00054 0.00036 -0.02531 -0.02492 1.00909 D101 1.13143 -0.00589 -0.00437 -0.00671 -0.01150 1.11993 D102 -1.96577 -0.00589 -0.00443 -0.00426 -0.00911 -1.97488 D103 -0.93676 0.00549 0.00464 -0.00874 -0.00378 -0.94053 D104 2.24923 0.00549 0.00459 -0.00629 -0.00139 2.24784 D105 -3.01333 -0.00029 -0.00075 0.00674 0.00609 -3.00724 D106 0.17266 -0.00029 -0.00081 0.00919 0.00848 0.18113 D107 0.00368 -0.00077 -0.00105 0.01115 0.01003 0.01371 D108 -3.13963 -0.00121 -0.00152 0.01057 0.00889 -3.13073 D109 -3.13588 0.00179 0.00168 0.00175 0.00364 -3.13224 D110 0.00399 0.00136 0.00122 0.00118 0.00251 0.00650 D111 3.14102 -0.00043 -0.00074 0.00504 0.00430 -3.13786 D112 -1.04681 -0.00079 -0.00122 0.00767 0.00644 -1.04037 D113 1.04856 0.00088 0.00039 0.00774 0.00813 1.05670 D114 -1.02178 -0.00040 -0.00009 -0.00513 -0.00523 -1.02701 D115 1.07357 -0.00077 -0.00057 -0.00250 -0.00309 1.07048 D116 -3.11424 0.00091 0.00104 -0.00243 -0.00140 -3.11564 D117 1.09359 -0.00113 -0.00087 -0.00454 -0.00540 1.08819 D118 -3.09424 -0.00150 -0.00135 -0.00191 -0.00326 -3.09751 D119 -0.99887 0.00017 0.00026 -0.00184 -0.00157 -1.00044 D120 -3.14069 0.00043 0.00073 -0.00555 -0.00481 3.13769 D121 -1.04830 -0.00029 -0.00001 -0.00463 -0.00463 -1.05293 D122 1.04671 0.00064 0.00089 -0.00479 -0.00388 1.04283 D123 1.01291 -0.00012 -0.00003 0.00007 0.00003 1.01294 D124 3.10529 -0.00084 -0.00077 0.00098 0.00020 3.10550 D125 -1.08288 0.00009 0.00014 0.00083 0.00096 -1.08192 D126 -1.08748 0.00078 0.00042 0.00534 0.00576 -1.08173 D127 1.00490 0.00006 -0.00032 0.00626 0.00593 1.01083 D128 3.09991 0.00099 0.00059 0.00610 0.00669 3.10660 D129 3.14136 0.00012 0.00017 0.00131 0.00151 -3.14031 D130 -1.04777 -0.00087 -0.00069 -0.00049 -0.00118 -1.04895 D131 1.04789 0.00099 0.00097 0.00239 0.00340 1.05129 D132 -1.05999 -0.00002 -0.00014 0.00502 0.00487 -1.05512 D133 1.03406 -0.00100 -0.00101 0.00322 0.00219 1.03625 D134 3.12972 0.00086 0.00065 0.00610 0.00677 3.13649 D135 1.06437 0.00117 0.00104 0.00110 0.00212 1.06649 D136 -3.12477 0.00018 0.00017 -0.00070 -0.00057 -3.12534 D137 -1.02911 0.00205 0.00183 0.00218 0.00402 -1.02509 D138 -0.00174 0.00160 0.00195 -0.01088 -0.00883 -0.01057 D139 3.14025 0.00294 0.00330 -0.01390 -0.01060 3.12966 D140 3.13826 -0.00266 -0.00255 0.00363 0.00116 3.13942 D141 -0.00293 -0.00132 -0.00120 0.00060 -0.00061 -0.00354 D142 -3.13824 0.00318 0.00341 -0.00629 -0.00289 -3.14113 D143 -1.04627 0.00216 0.00253 -0.00846 -0.00594 -1.05221 D144 1.05014 0.00404 0.00436 -0.00863 -0.00426 1.04588 D145 1.05390 -0.00228 -0.00238 0.00334 0.00096 1.05486 D146 -3.13732 -0.00330 -0.00327 0.00118 -0.00209 -3.13941 D147 -1.04091 -0.00142 -0.00143 0.00101 -0.00041 -1.04132 D148 -1.05566 0.00055 0.00034 0.00286 0.00320 -1.05245 D149 1.03631 -0.00047 -0.00054 0.00070 0.00015 1.03646 D150 3.13272 0.00142 0.00130 0.00053 0.00183 3.13455 D151 3.14000 -0.00199 -0.00221 0.00473 0.00252 -3.14067 D152 -1.04835 -0.00194 -0.00227 0.00695 0.00467 -1.04367 D153 1.04651 -0.00055 -0.00082 0.00485 0.00403 1.05054 D154 -1.02786 -0.00031 -0.00031 0.00027 -0.00004 -1.02789 D155 1.06698 -0.00026 -0.00037 0.00249 0.00212 1.06911 D156 -3.12135 0.00113 0.00108 0.00039 0.00148 -3.11987 D157 1.07280 -0.00060 -0.00032 -0.00512 -0.00544 1.06736 D158 -3.11555 -0.00055 -0.00038 -0.00290 -0.00328 -3.11883 D159 -1.02069 0.00084 0.00107 -0.00500 -0.00393 -1.02462 D160 3.13997 -0.00195 -0.00189 -0.00106 -0.00296 3.13701 D161 -1.05038 -0.00301 -0.00287 -0.00220 -0.00510 -1.05548 D162 1.04720 -0.00106 -0.00112 0.00071 -0.00040 1.04680 D163 1.03187 0.00059 0.00067 -0.00453 -0.00384 1.02803 D164 3.12470 -0.00047 -0.00030 -0.00567 -0.00598 3.11872 D165 -1.06090 0.00148 0.00145 -0.00276 -0.00128 -1.06218 D166 -1.07516 0.00048 0.00055 -0.00210 -0.00154 -1.07670 D167 1.01767 -0.00058 -0.00042 -0.00324 -0.00368 1.01399 D168 3.11526 0.00137 0.00133 -0.00033 0.00102 3.11628 D169 -0.01321 0.00091 0.00122 -0.00815 -0.00692 -0.02013 D170 3.12709 0.00035 0.00090 -0.01485 -0.01402 3.11307 D171 3.12650 0.00044 -0.00006 0.01409 0.01416 3.14066 D172 -0.01639 -0.00012 -0.00037 0.00739 0.00706 -0.00933 D173 -3.14152 -0.00043 -0.00017 -0.00498 -0.00515 3.13652 D174 -1.04648 -0.00134 -0.00103 -0.00521 -0.00626 -1.05274 D175 1.04891 0.00083 0.00091 -0.00198 -0.00104 1.04787 D176 1.08141 -0.00000 0.00020 -0.00328 -0.00308 1.07834 D177 -3.10674 -0.00091 -0.00066 -0.00351 -0.00419 -3.11093 D178 -1.01134 0.00127 0.00128 -0.00027 0.00102 -1.01032 D179 -1.08066 0.00043 0.00008 0.00655 0.00664 -1.07402 D180 1.01437 -0.00047 -0.00078 0.00632 0.00552 1.01990 D181 3.10977 0.00170 0.00116 0.00955 0.01074 3.12051 D182 3.14088 -0.00032 -0.00031 -0.00066 -0.00096 3.13992 D183 -1.04773 -0.00084 -0.00080 -0.00092 -0.00172 -1.04945 D184 1.04632 0.00036 0.00030 0.00036 0.00068 1.04700 D185 -1.06946 -0.00023 -0.00022 0.00115 0.00092 -1.06854 D186 1.02511 -0.00074 -0.00071 0.00089 0.00017 1.02528 D187 3.11916 0.00045 0.00039 0.00217 0.00256 3.12173 D188 1.09188 0.00031 0.00032 -0.00035 -0.00003 1.09184 D189 -3.09673 -0.00020 -0.00017 -0.00061 -0.00079 -3.09752 D190 -1.00268 0.00100 0.00093 0.00067 0.00161 -1.00108 D191 3.14120 0.00072 0.00045 0.00421 0.00468 -3.13730 D192 -1.04776 0.00000 -0.00001 -0.00061 -0.00061 -1.04837 D193 1.04854 0.00082 0.00071 0.00076 0.00149 1.05003 D194 1.06234 0.00006 0.00023 -0.00624 -0.00602 1.05632 D195 -3.12662 -0.00065 -0.00023 -0.01106 -0.01132 -3.13793 D196 -1.03032 0.00016 0.00049 -0.00969 -0.00921 -1.03953 D197 -1.08721 -0.00062 -0.00065 -0.00034 -0.00099 -1.08820 D198 1.00701 -0.00134 -0.00111 -0.00517 -0.00628 1.00073 D199 3.10331 -0.00053 -0.00039 -0.00379 -0.00418 3.09913 D200 0.00745 0.00056 0.00052 0.00084 0.00136 0.00881 D201 -3.13542 0.00075 0.00069 0.00119 0.00187 -3.13355 D202 3.10811 0.00033 0.00038 -0.00128 -0.00090 3.10721 D203 -0.03476 0.00052 0.00055 -0.00094 -0.00039 -0.03515 D204 3.13408 -0.00066 -0.00063 -0.00141 -0.00204 3.13204 D205 -0.00509 -0.00056 -0.00053 -0.00118 -0.00171 -0.00679 D206 0.03573 -0.00043 -0.00050 0.00091 0.00041 0.03614 D207 -3.10344 -0.00033 -0.00040 0.00115 0.00075 -3.10269 D208 -3.13231 -0.00023 -0.00023 0.00002 -0.00020 -3.13251 D209 0.00969 -0.00019 -0.00020 0.00032 0.00012 0.00981 D210 0.00800 -0.00004 -0.00006 0.00037 0.00031 0.00831 D211 -3.13318 -0.00000 -0.00003 0.00067 0.00063 -3.13255 D212 -3.12457 -0.00023 -0.00022 -0.00045 -0.00067 -3.12524 D213 0.01575 -0.00019 -0.00020 0.00038 0.00019 0.01594 D214 0.01744 -0.00020 -0.00020 -0.00015 -0.00035 0.01709 D215 -3.12543 -0.00015 -0.00017 0.00068 0.00051 -3.12492 D216 3.12874 0.00014 0.00015 -0.00078 -0.00064 3.12810 D217 -0.01471 0.00018 0.00018 -0.00037 -0.00019 -0.01490 D218 -0.01413 0.00018 0.00017 0.00005 0.00022 -0.01391 D219 3.12561 0.00023 0.00021 0.00046 0.00067 3.12628 D220 -0.01207 0.00032 0.00032 -0.00034 -0.00002 -0.01210 D221 3.12710 0.00022 0.00022 -0.00057 -0.00036 3.12675 D222 3.12767 0.00037 0.00036 0.00007 0.00042 3.12810 D223 -0.01634 0.00027 0.00026 -0.00017 0.00009 -0.01625 Item Value Threshold Converged? Maximum Force 0.126911 0.000450 NO RMS Force 0.029531 0.000300 NO Maximum Displacement 2.216252 0.001800 NO RMS Displacement 0.245505 0.001200 NO Predicted change in Energy=-3.130586D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.106049 -0.273980 0.346006 2 16 0 -1.599897 0.936950 -1.302536 3 16 0 -3.994267 1.338970 -0.659568 4 16 0 -2.823635 2.358888 0.757949 5 16 0 -2.019329 0.910365 1.965248 6 7 0 1.444497 -1.047964 1.077230 7 7 0 0.124094 -1.971722 2.555834 8 7 0 0.934775 -1.138119 -1.371814 9 7 0 -0.941678 -1.811074 -2.256338 10 7 0 1.970929 0.978362 -0.448612 11 7 0 1.975482 3.136734 -0.061136 12 5 0 1.952076 -0.588808 -0.314414 13 6 0 0.124805 -1.259133 1.390182 14 6 0 2.241739 -1.561324 2.094085 15 1 0 3.257854 -1.509546 2.123644 16 6 0 1.427277 -2.121993 3.012832 17 1 0 1.700747 -2.575917 3.881027 18 6 0 -1.037628 -2.616915 3.250061 19 6 0 -2.239981 -2.690621 2.315996 20 1 0 -3.032647 -3.136965 2.818080 21 1 0 -2.519012 -1.738692 2.009336 22 1 0 -1.996012 -3.259345 1.481101 23 6 0 -1.373329 -1.815967 4.510082 24 1 0 -2.180504 -2.255146 4.994978 25 1 0 -0.553340 -1.806210 5.150030 26 1 0 -1.616978 -0.839665 4.250678 27 6 0 -0.626276 -4.051640 3.623107 28 1 0 -1.418749 -4.519172 4.105451 29 1 0 -0.385317 -4.582348 2.762550 30 1 0 0.195933 -4.039701 4.256962 31 6 0 -0.409553 -1.172708 -1.169900 32 6 0 1.241213 -1.711620 -2.595915 33 1 0 2.174906 -1.793622 -2.993347 34 6 0 0.078558 -2.120631 -3.147550 35 1 0 -0.045075 -2.573199 -4.050386 36 6 0 -2.376010 -2.121548 -2.561741 37 6 0 -3.215346 -2.117160 -1.281939 38 1 0 -4.202279 -2.335264 -1.523468 39 1 0 -2.855617 -2.836374 -0.624068 40 1 0 -3.168796 -1.184985 -0.826742 41 6 0 -2.904242 -1.054824 -3.537774 42 1 0 -3.899384 -1.255333 -3.759383 43 1 0 -2.826421 -0.115208 -3.102658 44 1 0 -2.345508 -1.074240 -4.414869 45 6 0 -2.455385 -3.509488 -3.204732 46 1 0 -3.448822 -3.730536 -3.414028 47 1 0 -1.910843 -3.531840 -4.088082 48 1 0 -2.074944 -4.222554 -2.551100 49 6 0 1.760969 1.923283 0.470936 50 1 0 1.501934 1.743332 1.438811 51 6 0 2.282613 1.629632 -1.623086 52 1 0 2.478552 1.160429 -2.505918 53 6 0 2.304496 2.967106 -1.391793 54 1 0 2.524192 3.712227 -2.049469 55 6 0 1.886357 4.474830 0.606100 56 6 0 1.478478 4.282687 2.061522 57 1 0 1.422078 5.210652 2.523349 58 1 0 0.552016 3.815470 2.114498 59 1 0 2.185147 3.698698 2.552233 60 6 0 3.276074 5.126121 0.531874 61 1 0 3.243362 6.058916 0.986945 62 1 0 3.971171 4.528077 1.021301 63 1 0 3.562447 5.239572 -0.460961 64 6 0 0.855100 5.306522 -0.162197 65 1 0 0.774756 6.244902 0.277047 66 1 0 1.158090 5.417270 -1.149809 67 1 0 -0.068221 4.833908 -0.137766 68 6 0 3.433741 -1.167652 -0.581156 69 6 0 3.618677 -2.563623 -0.673903 70 1 0 2.808059 -3.178458 -0.577788 71 6 0 4.871344 -3.123985 -0.892977 72 1 0 4.967653 -4.138109 -0.962636 73 6 0 5.986288 -2.318724 -1.016156 74 1 0 6.903137 -2.732010 -1.191271 75 6 0 5.845963 -0.936334 -0.899323 76 1 0 6.664818 -0.331604 -0.976773 77 6 0 4.582642 -0.377745 -0.677608 78 1 0 4.500740 0.635954 -0.581527 79 16 0 -3.144017 2.255411 -0.891243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0852856 0.0740973 0.0616287 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7542.6667548145 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186720 LenP2D= 358765. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 108 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 5.26D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.942387 -0.017122 -0.021223 0.333411 Ang= -39.09 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 77327787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 4219. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3919 1859. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 4219. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3375 1659. EnCoef did 11 forward-backward iterations Error on total polarization charges = 0.02384 SCF Done: E(RMN15L) = -4903.10517273 A.U. after 18 cycles NFock= 18 Conv=0.40D-08 -V/T= 2.0012 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186720 LenP2D= 358765. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.009028438 0.005729306 0.007315083 2 16 0.050170851 0.045599610 -0.069985510 3 16 0.159289603 -0.767470458 2.107643004 4 16 -0.357242296 0.285354881 -0.054071804 5 16 0.022742953 0.005451698 -0.003148185 6 7 -0.004705906 0.000476549 0.001629719 7 7 -0.001730025 -0.003288745 0.001822303 8 7 0.001088802 0.009553018 -0.001309672 9 7 0.000732051 -0.001062434 0.006364700 10 7 -0.003278346 -0.005767878 -0.003667116 11 7 -0.004933440 -0.002639175 -0.004896692 12 5 0.002782181 -0.003914085 0.004410110 13 6 -0.001972624 0.003099043 0.006164327 14 6 -0.015888960 -0.042806202 0.025486988 15 1 0.019620497 0.043596726 -0.034027416 16 6 0.016818243 -0.038175305 -0.029423859 17 1 -0.019950147 0.041680366 0.035810995 18 6 0.001169018 -0.000132346 0.000992585 19 6 -0.009332867 0.039840328 -0.012933208 20 1 -0.017985526 -0.010080379 0.042100247 21 1 -0.016575285 -0.030171662 -0.029196638 22 1 0.047045019 -0.005843833 0.001232808 23 6 0.044035719 -0.003895156 -0.002842269 24 1 -0.017605965 -0.012711537 0.041527573 25 1 -0.011246421 0.045348783 -0.007598949 26 1 -0.020568687 -0.026452449 -0.033965986 27 6 -0.018889645 -0.023412610 -0.035366769 28 1 -0.017144208 -0.012837413 0.041387381 29 1 0.046889276 -0.005651822 -0.000087666 30 1 -0.009993049 0.045649312 -0.004376560 31 6 0.004672260 0.007471290 0.004375463 32 6 -0.036965107 -0.031025842 0.025189461 33 1 0.032746132 0.036837044 -0.031486540 34 6 -0.043772573 0.021444244 -0.005319268 35 1 0.048071911 -0.030690498 0.008758287 36 6 -0.005866816 -0.005972420 -0.002840080 37 6 0.035270346 0.005736574 -0.027736108 38 1 0.000807687 -0.039771867 0.024706331 39 1 0.000225031 0.037197409 0.030153161 40 1 -0.037148745 0.001003463 -0.021224273 41 6 0.003404293 0.034034315 0.026711450 42 1 -0.000667544 -0.039778906 0.026498427 43 1 -0.031932586 -0.001252365 -0.024457042 44 1 0.040419305 -0.001294305 -0.026245048 45 6 -0.034289579 0.006454019 -0.028497427 46 1 -0.002984870 -0.038640624 0.025152842 47 1 0.040757654 -0.003375209 -0.023450496 48 1 0.002021268 0.037712399 0.029131598 49 6 0.039630712 -0.014347454 -0.032786449 50 1 -0.041755433 0.019691595 0.036965701 51 6 -0.046415331 0.010245687 0.001160391 52 1 0.058443452 -0.008396409 0.003767839 53 6 -0.006045964 0.018183698 0.053042478 54 1 0.002088038 -0.020102114 -0.054443209 55 6 -0.001120874 0.002012126 -0.001704014 56 6 0.036228062 -0.013793894 -0.021945737 57 1 -0.039223210 -0.001710567 -0.024458758 58 1 -0.006198613 -0.028960164 0.040022854 59 1 0.006104412 0.044610767 0.013539789 60 6 -0.000232150 -0.027172386 0.037318268 61 1 -0.039722584 -0.001478686 -0.024792256 62 1 0.008204489 0.044128078 0.013706480 63 1 0.034815557 -0.013998319 -0.028381836 64 6 0.007540496 0.042941605 0.012577652 65 1 -0.039285761 -0.002357863 -0.024324073 66 1 0.034630815 -0.015395498 -0.028069874 67 1 -0.003075657 -0.030267743 0.039985267 68 6 0.004550229 0.001500136 0.004698757 69 6 -0.004576583 0.019502390 -0.049697765 70 1 0.000214108 -0.028026508 0.055217130 71 6 -0.031539914 -0.018865983 -0.025075414 72 1 0.038318948 0.016809385 0.043684287 73 6 -0.035905195 -0.034168788 -0.004007944 74 1 0.038815148 0.044669990 -0.011039321 75 6 0.000371263 -0.024375685 0.047692745 76 1 -0.000900190 0.027779850 -0.053533169 77 6 0.033873013 0.014535624 0.034675703 78 1 -0.038416170 -0.014883059 -0.044422090 79 16 0.103447569 0.420535339 -2.015783691 ------------------------------------------------------------------- Cartesian Forces: Max 2.107643004 RMS 0.202118029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 6.815156421 RMS 0.618616157 Search for a local minimum. Step number 3 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 8.43D-01 DEPred=-3.13D-01 R=-2.69D+00 Trust test=-2.69D+00 RLast= 7.99D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00230 0.00230 0.00306 0.00333 Eigenvalues --- 0.00342 0.00389 0.00399 0.00444 0.00446 Eigenvalues --- 0.00449 0.00462 0.00470 0.00533 0.00593 Eigenvalues --- 0.00898 0.01176 0.01310 0.01333 0.01366 Eigenvalues --- 0.01438 0.01485 0.01532 0.01634 0.01974 Eigenvalues --- 0.02148 0.02181 0.02202 0.02215 0.02217 Eigenvalues --- 0.02245 0.02267 0.02280 0.02280 0.02282 Eigenvalues --- 0.02303 0.02478 0.02500 0.02514 0.02522 Eigenvalues --- 0.02548 0.02551 0.02594 0.02603 0.02921 Eigenvalues --- 0.03043 0.04072 0.04376 0.04458 0.04535 Eigenvalues --- 0.04741 0.04793 0.05056 0.05293 0.05305 Eigenvalues --- 0.05530 0.05571 0.05676 0.05687 0.05714 Eigenvalues --- 0.05736 0.05744 0.05751 0.05769 0.05769 Eigenvalues --- 0.05770 0.05789 0.05793 0.05816 0.05819 Eigenvalues --- 0.05845 0.05847 0.05857 0.05861 0.05879 Eigenvalues --- 0.05941 0.05965 0.06133 0.06632 0.08746 Eigenvalues --- 0.12533 0.12674 0.14178 0.14905 0.14924 Eigenvalues --- 0.15044 0.15269 0.15280 0.15297 0.15978 Eigenvalues --- 0.15991 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.17132 0.17388 Eigenvalues --- 0.17826 0.18120 0.20137 0.21204 0.21997 Eigenvalues --- 0.21999 0.22046 0.22774 0.22807 0.22944 Eigenvalues --- 0.23452 0.23521 0.23539 0.23672 0.24400 Eigenvalues --- 0.24745 0.24896 0.24965 0.24968 0.24971 Eigenvalues --- 0.25000 0.25122 0.26026 0.26341 0.27792 Eigenvalues --- 0.28260 0.28990 0.29174 0.29240 0.29638 Eigenvalues --- 0.29988 0.30081 0.30143 0.30601 0.31044 Eigenvalues --- 0.31491 0.31997 0.32537 0.32960 0.32997 Eigenvalues --- 0.40579 0.42058 0.42503 0.43891 0.44274 Eigenvalues --- 0.44307 0.45479 0.46626 0.47318 0.47987 Eigenvalues --- 0.48247 0.48763 0.49136 0.49272 0.50171 Eigenvalues --- 0.51183 0.51263 0.51270 0.51280 0.51292 Eigenvalues --- 0.51309 0.51325 0.51335 0.51338 0.51349 Eigenvalues --- 0.51361 0.51371 0.51379 0.51388 0.51395 Eigenvalues --- 0.51401 0.51420 0.51425 0.51443 0.51457 Eigenvalues --- 0.51467 0.51471 0.51475 0.51481 0.51487 Eigenvalues --- 0.51504 0.51536 0.51589 0.53532 0.56045 Eigenvalues --- 0.56486 0.57157 0.57584 0.57604 0.57620 Eigenvalues --- 0.57634 0.57652 0.57671 0.57691 0.57713 Eigenvalues --- 0.57733 0.57752 0.57801 0.58045 0.58818 Eigenvalues --- 2178.40620 RFO step: Lambda=-2.62823403D-01 EMin= 1.65020526D-05 Quartic linear search produced a step of -0.94384. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.18666735 RMS(Int)= 0.02245603 Iteration 2 RMS(Cart)= 0.14438546 RMS(Int)= 0.00967978 Iteration 3 RMS(Cart)= 0.01288665 RMS(Int)= 0.00053757 Iteration 4 RMS(Cart)= 0.00020429 RMS(Int)= 0.00053078 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00053078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97648 1.00014 0.01506 0.03215 0.04721 4.02369 R2 4.16542 0.30579 0.03633 0.00296 0.03929 4.20471 R3 3.57345 0.15772 0.01051 0.01308 0.02329 3.59673 R4 3.58091 0.07338 0.00831 0.01790 0.02590 3.60682 R5 3.91489 -0.21148 -0.08841 -0.00199 -0.09040 3.82449 R6 3.97291 1.47911 -0.09598 -0.00330 -0.09928 3.87363 R7 3.87403 -0.80436 -0.04138 -0.00905 -0.05043 3.82360 R8 2.93068 -0.25916 -0.01632 -0.00260 -0.01887 2.91181 R9 2.59390 -0.14329 -0.00073 -0.00069 -0.00205 2.59185 R10 2.62742 -0.01427 -0.00219 -0.00041 -0.00266 2.62476 R11 2.58176 0.04033 -0.00246 0.00176 -0.00075 2.58101 R12 2.62510 -0.01084 -0.01131 0.00473 -0.00642 2.61867 R13 2.83322 0.00094 -0.00008 0.00116 0.00108 2.83430 R14 2.96075 0.03823 -0.00460 -0.00253 -0.00643 2.95432 R15 2.56974 0.15810 -0.00567 0.00274 -0.00278 2.56696 R16 2.61932 0.00357 -0.00300 0.00033 -0.00271 2.61661 R17 2.58486 0.02856 -0.00118 0.00363 0.00232 2.58718 R18 2.62595 -0.01368 -0.00627 0.00187 -0.00420 2.62175 R19 2.83268 0.01053 -0.00549 0.00261 -0.00288 2.82980 R20 2.97257 0.00087 -0.01048 0.00088 -0.00959 2.96298 R21 2.52300 -0.00012 -0.00777 0.00307 -0.00466 2.51834 R22 2.60528 0.00033 0.00068 0.00013 0.00085 2.60612 R23 2.53645 -0.00072 -0.01266 0.00402 -0.00866 2.52779 R24 2.61006 0.00503 -0.00482 0.00257 -0.00229 2.60777 R25 2.83059 -0.00061 -0.00520 0.00055 -0.00466 2.82593 R26 3.04800 0.00676 -0.01209 0.00191 -0.01018 3.03781 R27 1.92348 0.05833 -0.07396 0.04003 -0.03393 1.88955 R28 2.55064 -0.04016 -0.01528 0.00761 -0.00752 2.54311 R29 1.92214 0.05814 -0.07348 0.03984 -0.03363 1.88850 R30 2.88055 0.00693 -0.00660 0.00453 -0.00207 2.87848 R31 2.89188 0.00566 -0.00799 0.00414 -0.00385 2.88803 R32 2.90724 0.00361 -0.00754 0.00309 -0.00444 2.90279 R33 1.96352 0.04684 -0.06729 0.03327 -0.03402 1.92951 R34 1.96210 0.04496 -0.06676 0.03295 -0.03382 1.92828 R35 1.96388 0.04741 -0.06638 0.03325 -0.03314 1.93074 R36 1.96344 0.04686 -0.06718 0.03333 -0.03385 1.92959 R37 1.96569 0.04732 -0.06774 0.03359 -0.03415 1.93154 R38 1.96370 0.04770 -0.06855 0.03334 -0.03521 1.92849 R39 1.96318 0.04659 -0.06693 0.03317 -0.03376 1.92942 R40 1.96411 0.04722 -0.06759 0.03355 -0.03404 1.93007 R41 1.96199 0.04681 -0.06578 0.03290 -0.03288 1.92912 R42 1.92387 0.05810 -0.07366 0.03981 -0.03386 1.89001 R43 2.55173 -0.00655 -0.01638 0.00862 -0.00750 2.54423 R44 1.92271 0.05735 -0.07261 0.03942 -0.03318 1.88953 R45 2.89221 0.00407 -0.00179 0.00287 0.00108 2.89329 R46 2.90893 0.00478 -0.00465 0.00298 -0.00167 2.90726 R47 2.89450 0.00573 -0.01134 0.00418 -0.00716 2.88734 R48 1.96381 0.04679 -0.06716 0.03320 -0.03396 1.92985 R49 1.96338 0.04787 -0.06590 0.03321 -0.03269 1.93069 R50 1.96233 0.04261 -0.06686 0.03330 -0.03356 1.92877 R51 1.96352 0.04777 -0.06786 0.03368 -0.03419 1.92933 R52 1.96228 0.04007 -0.06773 0.03241 -0.03532 1.92695 R53 1.96555 0.04820 -0.06830 0.03386 -0.03444 1.93111 R54 1.96348 0.04619 -0.06647 0.03292 -0.03355 1.92993 R55 1.96143 0.04699 -0.06602 0.03309 -0.03293 1.92850 R56 1.96425 0.04768 -0.06799 0.03373 -0.03426 1.93000 R57 1.92368 0.05913 -0.07371 0.04016 -0.03356 1.89013 R58 1.92524 0.05872 -0.07451 0.04030 -0.03421 1.89103 R59 2.56531 0.01121 -0.01175 0.00672 -0.00504 2.56026 R60 1.92345 0.05765 -0.07322 0.03968 -0.03354 1.88991 R61 2.87930 0.00652 -0.01257 0.00506 -0.00751 2.87179 R62 2.90367 0.00290 -0.00419 0.00216 -0.00202 2.90164 R63 2.89411 0.00479 -0.00875 0.00372 -0.00503 2.88908 R64 1.96166 0.04625 -0.06648 0.03301 -0.03347 1.92819 R65 1.96334 0.04975 -0.06751 0.03357 -0.03394 1.92940 R66 1.96497 0.04696 -0.06771 0.03354 -0.03417 1.93080 R67 1.96228 0.04684 -0.06683 0.03325 -0.03358 1.92870 R68 1.96418 0.04692 -0.06731 0.03336 -0.03395 1.93023 R69 1.96441 0.04702 -0.06731 0.03346 -0.03385 1.93055 R70 1.96381 0.04626 -0.06692 0.03313 -0.03379 1.93002 R71 1.96336 0.04712 -0.06786 0.03376 -0.03410 1.92926 R72 1.96066 0.05024 -0.06387 0.03310 -0.03077 1.92989 R73 2.66682 0.00362 -0.00481 0.00285 -0.00196 2.66486 R74 2.64104 0.01168 -0.01714 0.00871 -0.00843 2.63262 R75 1.93119 0.06192 -0.07915 0.04229 -0.03686 1.89433 R76 2.62609 0.00927 -0.01547 0.00757 -0.00790 2.61819 R77 1.92953 0.06049 -0.07802 0.04167 -0.03635 1.89318 R78 2.60941 0.02169 -0.03405 0.01656 -0.01750 2.59191 R79 1.92908 0.06019 -0.07754 0.04142 -0.03612 1.89296 R80 2.63503 0.00613 -0.00911 0.00499 -0.00412 2.63091 R81 1.92921 0.06032 -0.07751 0.04143 -0.03608 1.89313 R82 2.64370 0.00585 -0.01025 0.00485 -0.00540 2.63830 R83 1.93041 0.06056 -0.07807 0.04176 -0.03631 1.89410 A1 1.74068 2.17645 0.18509 0.02186 0.20334 1.94402 A2 2.65763 -2.26648 -0.09431 -0.03068 -0.12467 2.53296 A3 1.29996 -1.46147 -0.06599 0.02162 -0.04244 1.25752 A4 1.71527 -0.32471 -0.13629 -0.01817 -0.15533 1.55994 A5 1.52619 -0.13264 -0.00293 -0.02953 -0.03231 1.49388 A6 1.96669 4.50456 0.30811 0.04304 0.35115 2.31784 A7 1.84705 -4.27990 0.10841 -0.03591 0.07250 1.91954 A8 1.68060 0.29446 0.18987 -0.02537 0.16450 1.84510 A9 2.17099 -0.13183 -0.00484 -0.00804 -0.01415 2.15684 A10 2.18698 0.01910 0.00966 0.00527 0.01585 2.20282 A11 1.90471 0.10379 -0.00196 0.00483 0.00299 1.90770 A12 1.91412 0.04985 -0.00123 -0.00058 -0.00206 1.91206 A13 2.23945 -0.01893 0.00390 0.00238 0.00632 2.24576 A14 2.12707 -0.03109 -0.00360 -0.00259 -0.00616 2.12091 A15 2.15388 0.12674 -0.00210 -0.00437 -0.00703 2.14685 A16 2.21123 -0.09237 0.00512 0.00379 0.00962 2.22084 A17 1.91683 -0.02892 -0.00244 0.00108 -0.00168 1.91514 A18 1.90471 0.02784 -0.00405 -0.00052 -0.00491 1.89980 A19 2.25329 0.00893 0.00315 0.00443 0.00768 2.26097 A20 2.12436 -0.03534 0.00119 -0.00348 -0.00219 2.12217 A21 2.27113 -0.01092 -0.01879 -0.00523 -0.02434 2.24679 A22 2.14841 0.00566 0.02416 0.00291 0.02674 2.17515 A23 1.86289 0.00535 -0.00475 0.00327 -0.00168 1.86121 A24 1.88488 -0.00107 0.00090 -0.00093 -0.00010 1.88478 A25 2.24148 -0.00531 -0.01379 -0.00142 -0.01522 2.22626 A26 2.15681 0.00638 0.01281 0.00231 0.01510 2.17191 A27 1.86429 0.01442 0.00024 -0.01777 -0.01809 1.84621 A28 1.95567 -0.02700 -0.03463 -0.01480 -0.04976 1.90591 A29 1.92070 0.01104 0.01096 0.01059 0.02191 1.94261 A30 1.87497 -0.04266 -0.00743 0.00192 -0.00656 1.86841 A31 1.93802 0.02985 0.00002 0.00622 0.00653 1.94455 A32 1.90967 0.01361 0.02894 0.01296 0.04198 1.95165 A33 2.00398 0.37398 -0.01072 -0.00034 -0.01177 1.99221 A34 2.40762 -0.27529 0.01312 0.00082 0.01458 2.42220 A35 1.84966 -0.08777 -0.00239 -0.00095 -0.00316 1.84650 A36 2.18325 0.01048 0.01178 0.00003 0.01188 2.19513 A37 1.88094 -0.03344 -0.00078 -0.00394 -0.00498 1.87596 A38 2.21899 0.02303 -0.01099 0.00395 -0.00696 2.21203 A39 1.87257 -0.03517 0.00607 0.00022 0.00626 1.87884 A40 2.19112 0.01171 0.00674 -0.00231 0.00445 2.19557 A41 2.21949 0.02337 -0.01281 0.00209 -0.01071 2.20878 A42 1.92651 0.00196 -0.00050 0.00033 -0.00020 1.92631 A43 1.90287 -0.00209 0.00696 0.00266 0.00957 1.91243 A44 1.88223 0.00042 -0.01007 -0.00574 -0.01579 1.86643 A45 1.93565 0.00136 0.00084 0.00434 0.00517 1.94082 A46 1.89062 -0.00215 0.00557 0.00101 0.00658 1.89720 A47 1.92528 0.00051 -0.00321 -0.00293 -0.00614 1.91913 A48 1.90330 -0.00398 0.00416 -0.00245 0.00170 1.90500 A49 1.92690 0.00582 -0.01093 0.00039 -0.01054 1.91636 A50 1.91089 0.00106 -0.00007 0.00110 0.00104 1.91193 A51 1.90873 -0.00114 0.00171 -0.00062 0.00107 1.90980 A52 1.90944 0.00031 0.00093 0.00159 0.00251 1.91195 A53 1.90450 -0.00209 0.00424 0.00001 0.00426 1.90876 A54 1.91076 -0.00064 -0.00152 -0.00225 -0.00378 1.90698 A55 1.91616 0.00151 -0.00500 -0.00086 -0.00586 1.91030 A56 1.91519 0.00126 -0.00215 0.00099 -0.00116 1.91403 A57 1.90631 -0.00063 0.00312 0.00069 0.00381 1.91012 A58 1.90867 -0.00052 0.00256 0.00097 0.00353 1.91219 A59 1.90668 -0.00099 0.00302 0.00047 0.00350 1.91017 A60 1.90532 -0.00264 0.00275 -0.00157 0.00118 1.90650 A61 1.91496 0.00073 -0.00352 -0.00086 -0.00438 1.91057 A62 1.92737 0.00424 -0.01284 -0.00104 -0.01389 1.91348 A63 1.90866 0.00023 0.00244 0.00179 0.00423 1.91289 A64 1.90267 -0.00139 0.00647 0.00152 0.00798 1.91065 A65 1.90473 -0.00121 0.00479 0.00021 0.00499 1.90971 A66 2.06018 0.02931 -0.01438 -0.00539 -0.02133 2.03885 A67 2.36563 -0.00398 0.01495 0.00610 0.02239 2.38803 A68 1.85305 -0.03555 0.00011 0.00020 0.00041 1.85346 A69 2.19056 -0.02065 0.01037 -0.00146 0.00891 2.19947 A70 1.87104 0.02921 0.00122 -0.00130 -0.00029 1.87075 A71 2.22155 -0.00922 -0.01156 0.00287 -0.00868 2.21287 A72 1.87830 0.01216 0.00437 -0.00019 0.00425 1.88255 A73 2.18826 -0.01221 0.00669 -0.00253 0.00412 2.19238 A74 2.21662 -0.00000 -0.01106 0.00273 -0.00837 2.20825 A75 1.93242 -0.00144 0.00075 -0.00061 0.00012 1.93254 A76 1.89020 0.00745 0.00272 0.00612 0.00880 1.89901 A77 1.89948 -0.00341 -0.00735 -0.00709 -0.01442 1.88506 A78 1.91774 0.00442 -0.00034 0.00305 0.00270 1.92044 A79 1.90203 -0.00048 0.00450 0.00223 0.00672 1.90875 A80 1.92195 -0.00669 -0.00040 -0.00385 -0.00424 1.91771 A81 1.90273 -0.00409 0.00407 -0.00260 0.00147 1.90420 A82 1.91518 0.00099 -0.00342 0.00048 -0.00294 1.91224 A83 1.92255 0.00597 -0.00774 0.00013 -0.00761 1.91494 A84 1.90784 0.00032 0.00202 0.00180 0.00382 1.91166 A85 1.91013 -0.00113 0.00074 -0.00050 0.00023 1.91036 A86 1.90533 -0.00209 0.00437 0.00069 0.00507 1.91039 A87 1.90727 -0.00256 0.00054 -0.00265 -0.00211 1.90516 A88 1.91309 0.00541 -0.00059 0.00262 0.00203 1.91513 A89 1.91495 -0.00013 -0.00446 -0.00088 -0.00534 1.90961 A90 1.91321 -0.00120 -0.00164 -0.00123 -0.00287 1.91034 A91 1.90819 -0.00035 0.00312 0.00112 0.00423 1.91242 A92 1.90708 -0.00117 0.00303 0.00102 0.00405 1.91114 A93 1.90380 -0.00299 0.00300 -0.00159 0.00140 1.90520 A94 1.92793 0.00439 -0.01310 -0.00108 -0.01419 1.91374 A95 1.91631 0.00146 -0.00415 -0.00046 -0.00462 1.91169 A96 1.90244 -0.00148 0.00664 0.00150 0.00813 1.91057 A97 1.90781 0.00007 0.00254 0.00162 0.00416 1.91197 A98 1.90538 -0.00150 0.00519 0.00007 0.00525 1.91063 A99 1.91951 0.00083 0.00377 -0.00053 0.00298 1.92249 A100 2.17700 -0.00087 0.00138 0.00131 0.00237 2.17937 A101 2.18632 0.00015 -0.00481 -0.00013 -0.00525 2.18106 A102 2.17018 -0.00389 0.01358 0.00001 0.01340 2.18357 A103 1.90067 -0.00614 0.00197 -0.00260 -0.00075 1.89992 A104 2.21217 0.01007 -0.01540 0.00293 -0.01267 2.19951 A105 1.85595 0.00117 -0.00124 0.00167 0.00039 1.85634 A106 2.19447 -0.00729 0.01456 -0.00231 0.01226 2.20672 A107 2.23273 0.00612 -0.01329 0.00068 -0.01262 2.22011 A108 1.90581 -0.00076 -0.00341 -0.00348 -0.00694 1.89886 A109 1.87897 -0.00040 0.00261 0.00142 0.00406 1.88302 A110 1.87730 0.00064 -0.00479 -0.00315 -0.00801 1.86929 A111 1.91953 0.00191 0.00139 0.00266 0.00406 1.92360 A112 1.94703 -0.00170 -0.00504 -0.00256 -0.00767 1.93936 A113 1.93328 0.00031 0.00913 0.00499 0.01414 1.94742 A114 1.90369 -0.00220 0.00401 -0.00101 0.00299 1.90668 A115 1.92211 0.00216 -0.00879 -0.00071 -0.00950 1.91261 A116 1.91737 0.00272 -0.00591 0.00015 -0.00577 1.91161 A117 1.90802 -0.00079 0.00321 0.00056 0.00377 1.91179 A118 1.90607 -0.00085 0.00409 0.00155 0.00564 1.91171 A119 1.90646 -0.00108 0.00346 -0.00052 0.00294 1.90940 A120 1.90826 -0.00185 0.00097 -0.00174 -0.00077 1.90749 A121 1.91581 0.00102 -0.00475 -0.00122 -0.00598 1.90984 A122 1.91937 0.00229 -0.00704 -0.00051 -0.00755 1.91182 A123 1.90876 0.00006 0.00247 0.00139 0.00385 1.91261 A124 1.90626 -0.00072 0.00429 0.00139 0.00568 1.91193 A125 1.90529 -0.00082 0.00411 0.00072 0.00481 1.91010 A126 1.90751 -0.00128 0.00086 -0.00101 -0.00016 1.90736 A127 1.91600 0.00279 -0.00333 0.00114 -0.00220 1.91380 A128 1.91777 0.00039 -0.00657 -0.00250 -0.00908 1.90869 A129 1.90506 -0.00103 0.00531 0.00237 0.00768 1.91274 A130 1.90982 0.00007 0.00039 -0.00027 0.00011 1.90993 A131 1.90759 -0.00095 0.00339 0.00030 0.00369 1.91128 A132 2.07859 -0.00381 0.00257 -0.00167 0.00089 2.07948 A133 2.16970 0.00018 0.00001 -0.00201 -0.00201 2.16770 A134 2.03401 0.00363 -0.00250 0.00377 0.00128 2.03528 A135 2.07717 0.00024 0.00196 0.00114 0.00311 2.08027 A136 2.12629 -0.00105 -0.00233 -0.00223 -0.00456 2.12174 A137 2.07973 0.00081 0.00037 0.00108 0.00145 2.08118 A138 2.09010 0.00065 -0.00416 -0.00085 -0.00500 2.08509 A139 2.10220 -0.00241 0.00571 -0.00095 0.00475 2.10696 A140 2.09089 0.00176 -0.00156 0.00180 0.00025 2.09113 A141 2.09949 0.00045 0.00051 0.00107 0.00158 2.10107 A142 2.08222 0.00018 0.00083 0.00019 0.00102 2.08323 A143 2.10148 -0.00063 -0.00134 -0.00126 -0.00260 2.09889 A144 2.09460 0.00050 0.00082 0.00090 0.00171 2.09632 A145 2.09439 -0.00008 -0.00124 -0.00063 -0.00186 2.09253 A146 2.09419 -0.00042 0.00042 -0.00027 0.00015 2.09434 A147 2.12658 -0.00024 -0.00047 -0.00011 -0.00057 2.12602 A148 2.08112 0.00177 -0.00118 0.00076 -0.00042 2.08070 A149 2.07548 -0.00153 0.00165 -0.00066 0.00099 2.07646 A150 3.04065 0.71498 0.11910 0.04349 0.16090 3.20154 A151 3.15789 0.69563 -0.07256 -0.01812 -0.09524 3.06266 D1 -0.32484 2.50567 -0.12406 -0.04258 -0.16873 -0.49357 D2 -2.59050 1.81662 -0.05242 0.00670 -0.04610 -2.63660 D3 2.80045 1.81004 -0.05150 -0.02446 -0.07349 2.72696 D4 0.04696 6.81516 -0.08953 -0.01678 -0.10445 -0.05749 D5 2.81903 5.38593 -0.18025 -0.05427 -0.23637 2.58266 D6 0.20964 0.39841 0.03569 -0.00674 0.03043 0.24006 D7 3.08753 0.47829 0.03435 -0.00970 0.02671 3.11424 D8 -2.06084 -0.78361 0.02910 0.03446 0.05856 -2.00228 D9 0.81706 -0.70374 0.02776 0.03151 0.05484 0.87190 D10 1.05897 -0.05013 0.01191 0.03014 0.04272 1.10169 D11 -2.34631 0.02975 0.01058 0.02719 0.03900 -2.30731 D12 1.84076 -1.32016 -0.08136 -0.06133 -0.14348 1.69727 D13 -1.18487 -1.18178 -0.09057 -0.07340 -0.16470 -1.34957 D14 -0.92981 0.36167 -0.01276 -0.02833 -0.04090 -0.97071 D15 2.32775 0.50005 -0.02196 -0.04041 -0.06212 2.26563 D16 0.95143 4.99572 0.01114 0.00964 0.02078 0.97221 D17 -0.51436 0.08978 -0.02760 -0.03713 -0.06446 -0.57882 D18 1.53443 0.03209 -0.05471 -0.05383 -0.10782 1.42661 D19 -2.61981 0.03882 -0.03406 -0.03992 -0.07366 -2.69347 D20 2.38722 0.05120 -0.01062 -0.02465 -0.03534 2.35187 D21 -1.84717 -0.00649 -0.03772 -0.04135 -0.07871 -1.92588 D22 0.28177 0.00024 -0.01707 -0.02745 -0.04454 0.23723 D23 -0.45199 -0.05854 0.01050 -0.00105 0.00956 -0.44242 D24 2.87223 -0.06147 0.00858 0.00076 0.00889 2.88112 D25 2.89641 -0.02075 -0.00553 -0.01217 -0.01732 2.87909 D26 -0.06256 -0.02367 -0.00746 -0.01037 -0.01799 -0.08055 D27 0.24410 0.04944 -0.00931 -0.00582 -0.01498 0.22912 D28 -2.90174 0.06495 -0.00340 0.00361 0.00046 -2.90129 D29 -3.10665 -0.01082 0.00492 0.00347 0.00832 -3.09833 D30 0.03069 0.00469 0.01083 0.01290 0.02375 0.05445 D31 -2.82149 -0.08938 0.00392 0.00670 0.01032 -2.81116 D32 0.07147 0.03603 0.00158 0.00396 0.00568 0.07715 D33 0.39662 -0.08586 0.01694 0.01871 0.03542 0.43204 D34 -2.99360 0.03955 0.01460 0.01596 0.03077 -2.96284 D35 -0.05386 -0.03672 0.00488 0.00384 0.00860 -0.04526 D36 3.09053 -0.00359 0.00385 0.00390 0.00771 3.09825 D37 3.01705 -0.03965 -0.00671 -0.00700 -0.01374 3.00330 D38 -0.12175 -0.00652 -0.00773 -0.00695 -0.01463 -0.13638 D39 0.24773 0.00202 -0.01313 -0.01229 -0.02543 0.22230 D40 -1.88255 0.00044 -0.01843 -0.01964 -0.03810 -1.92065 D41 2.31002 0.00078 -0.01264 -0.01429 -0.02693 2.28309 D42 -2.80900 0.00276 0.00114 0.00092 0.00207 -2.80693 D43 1.34390 0.00119 -0.00416 -0.00643 -0.01060 1.33330 D44 -0.74671 0.00152 0.00163 -0.00109 0.00057 -0.74614 D45 0.67545 0.02267 0.02631 0.03527 0.06162 0.73707 D46 -1.42584 0.06944 0.07048 0.06127 0.13189 -1.29395 D47 2.76980 0.06204 0.03980 0.04069 0.08066 2.85046 D48 -2.40673 -0.10561 0.01045 0.02357 0.03390 -2.37283 D49 1.77516 -0.05884 0.05463 0.04957 0.10417 1.87934 D50 -0.31239 -0.06624 0.02395 0.02899 0.05295 -0.25944 D51 0.16848 -0.12241 -0.00298 0.00293 -0.00004 0.16844 D52 -3.05760 -0.22248 0.00490 0.01223 0.01698 -3.04061 D53 -3.02374 -0.01608 0.01070 0.01302 0.02379 -2.99995 D54 0.03337 -0.11615 0.01858 0.02232 0.04081 0.07418 D55 -0.07524 0.11617 0.00622 0.00297 0.00944 -0.06579 D56 3.07456 0.19740 -0.00302 -0.00983 -0.01251 3.06205 D57 3.11906 -0.00258 -0.00782 -0.00724 -0.01503 3.10403 D58 -0.01432 0.07865 -0.01706 -0.02003 -0.03699 -0.05131 D59 2.99531 -0.01527 -0.00551 -0.00552 -0.01089 2.98442 D60 -0.03975 0.10900 -0.01321 -0.01629 -0.02939 -0.06914 D61 -0.10248 -0.05251 -0.01420 -0.01658 -0.03074 -0.13322 D62 -3.13753 0.07175 -0.02190 -0.02735 -0.04924 3.09641 D63 0.03170 -0.06156 0.00299 0.00424 0.00717 0.03888 D64 -3.10855 -0.02392 0.00135 0.00101 0.00237 -3.10618 D65 3.13334 -0.02642 0.01097 0.01456 0.02545 -3.12440 D66 -0.00691 0.01121 0.00933 0.01133 0.02064 0.01373 D67 -0.37525 0.02017 0.00970 0.01290 0.02265 -0.35260 D68 1.72842 0.02946 0.01147 0.02015 0.03169 1.76010 D69 -2.46545 0.02379 0.00834 0.01500 0.02336 -2.44210 D70 2.81500 -0.02274 0.00012 0.00052 0.00060 2.81560 D71 -1.36452 -0.01345 0.00190 0.00777 0.00964 -1.35488 D72 0.72479 -0.01912 -0.00123 0.00262 0.00132 0.72611 D73 0.13825 0.00680 0.00437 0.00751 0.01179 0.15004 D74 2.18065 -0.01700 -0.01821 -0.02117 -0.03953 2.14112 D75 -1.99698 0.00138 -0.00589 -0.00509 -0.01074 -2.00772 D76 -3.05100 0.01001 0.03391 0.03749 0.07129 -2.97971 D77 -1.00861 -0.01379 0.01132 0.00880 0.01997 -0.98863 D78 1.09695 0.00460 0.02364 0.02488 0.04876 1.14571 D79 3.06008 0.00616 0.04847 0.04698 0.09503 -3.12807 D80 -0.05390 0.00180 0.02223 0.02191 0.04375 -0.01015 D81 -0.03982 0.00327 0.02238 0.02073 0.04317 0.00336 D82 3.12939 -0.00110 -0.00386 -0.00434 -0.00811 3.12128 D83 0.05637 -0.00235 -0.02178 -0.02215 -0.04423 0.01214 D84 -3.06660 -0.00471 -0.04112 -0.04099 -0.08267 3.13392 D85 -3.12327 -0.00020 0.00161 0.00157 0.00346 -3.11981 D86 0.03694 -0.00255 -0.01773 -0.01728 -0.03498 0.00196 D87 0.02789 -0.00303 -0.01860 -0.01656 -0.03520 -0.00731 D88 -3.14150 0.00134 0.00781 0.00870 0.01629 -3.12520 D89 -3.11805 -0.00384 -0.02760 -0.02566 -0.05316 3.11198 D90 -0.00425 0.00053 -0.00119 -0.00040 -0.00167 -0.00592 D91 -0.00417 0.00135 0.00709 0.00530 0.01243 0.00827 D92 -3.13760 0.00004 0.00060 -0.00005 0.00050 -3.13710 D93 3.14151 0.00215 0.01581 0.01387 0.02979 -3.11189 D94 0.00808 0.00083 0.00932 0.00852 0.01785 0.02593 D95 -0.01195 -0.00085 0.02308 0.02583 0.04889 0.03694 D96 2.07154 0.00077 0.02434 0.02788 0.05219 2.12373 D97 -2.12754 0.00126 0.03393 0.03283 0.06673 -2.06082 D98 3.12468 -0.00180 0.01266 0.01543 0.02813 -3.13038 D99 -1.07501 -0.00017 0.01392 0.01748 0.03143 -1.04358 D100 1.00909 0.00032 0.02352 0.02243 0.04596 1.05505 D101 1.11993 0.02031 0.01085 -0.00025 0.01041 1.13034 D102 -1.97488 0.02048 0.00860 -0.00246 0.00596 -1.96892 D103 -0.94053 -0.02295 0.00357 0.01121 0.01479 -0.92574 D104 2.24784 -0.02278 0.00131 0.00900 0.01033 2.25818 D105 -3.00724 0.00290 -0.00575 -0.00308 -0.00866 -3.01590 D106 0.18113 0.00307 -0.00800 -0.00529 -0.01312 0.16802 D107 0.01371 0.02051 -0.00947 -0.01003 -0.01941 -0.00569 D108 -3.13073 -0.01335 -0.00839 -0.01010 -0.01848 3.13397 D109 -3.13224 0.03638 -0.00344 -0.00037 -0.00372 -3.13596 D110 0.00650 0.00253 -0.00236 -0.00043 -0.00280 0.00370 D111 -3.13786 -0.00054 -0.00406 -0.00359 -0.00765 3.13768 D112 -1.04037 -0.00088 -0.00608 -0.00566 -0.01172 -1.05210 D113 1.05670 0.00085 -0.00768 -0.00470 -0.01237 1.04432 D114 -1.02701 -0.00096 0.00493 0.00286 0.00777 -1.01924 D115 1.07048 -0.00130 0.00292 0.00079 0.00370 1.07417 D116 -3.11564 0.00044 0.00132 0.00174 0.00305 -3.11260 D117 1.08819 -0.00089 0.00509 0.00257 0.00767 1.09587 D118 -3.09751 -0.00122 0.00308 0.00050 0.00360 -3.09391 D119 -1.00044 0.00051 0.00148 0.00146 0.00295 -0.99749 D120 3.13769 0.00094 0.00454 0.00414 0.00870 -3.13680 D121 -1.05293 0.00071 0.00437 0.00307 0.00747 -1.04547 D122 1.04283 0.00121 0.00366 0.00373 0.00741 1.05024 D123 1.01294 -0.00100 -0.00003 -0.00082 -0.00087 1.01207 D124 3.10550 -0.00123 -0.00019 -0.00189 -0.00210 3.10340 D125 -1.08192 -0.00073 -0.00090 -0.00123 -0.00215 -1.08407 D126 -1.08173 0.00048 -0.00543 -0.00298 -0.00841 -1.09014 D127 1.01083 0.00025 -0.00560 -0.00405 -0.00964 1.00119 D128 3.10660 0.00075 -0.00631 -0.00339 -0.00970 3.09690 D129 -3.14031 -0.00068 -0.00142 -0.00198 -0.00337 3.13950 D130 -1.04895 -0.00157 0.00111 -0.00128 -0.00014 -1.04910 D131 1.05129 0.00008 -0.00321 -0.00223 -0.00541 1.04588 D132 -1.05512 0.00070 -0.00460 -0.00426 -0.00885 -1.06397 D133 1.03625 -0.00020 -0.00206 -0.00356 -0.00563 1.03062 D134 3.13649 0.00146 -0.00639 -0.00451 -0.01090 3.12559 D135 1.06649 0.00131 -0.00200 -0.00007 -0.00209 1.06439 D136 -3.12534 0.00041 0.00053 0.00063 0.00113 -3.12420 D137 -1.02509 0.00207 -0.00379 -0.00032 -0.00413 -1.02923 D138 -0.01057 -0.00905 0.00833 0.00938 0.01768 0.00712 D139 3.12966 -0.04749 0.01000 0.01267 0.02256 -3.13097 D140 3.13942 0.07412 -0.00109 -0.00368 -0.00460 3.13483 D141 -0.00354 0.03568 0.00058 -0.00039 0.00028 -0.00326 D142 -3.14113 0.00609 0.00273 0.00637 0.00909 -3.13203 D143 -1.05221 0.00458 0.00561 0.00727 0.01288 -1.03933 D144 1.04588 0.00638 0.00402 0.00852 0.01253 1.05841 D145 1.05486 -0.00509 -0.00091 -0.00279 -0.00368 1.05118 D146 -3.13941 -0.00660 0.00197 -0.00189 0.00011 -3.13930 D147 -1.04132 -0.00480 0.00039 -0.00064 -0.00024 -1.04156 D148 -1.05245 0.00070 -0.00302 -0.00133 -0.00436 -1.05682 D149 1.03646 -0.00080 -0.00014 -0.00043 -0.00058 1.03589 D150 3.13455 0.00099 -0.00173 0.00082 -0.00092 3.13363 D151 -3.14067 -0.00423 -0.00237 -0.00480 -0.00719 3.13533 D152 -1.04367 -0.00397 -0.00441 -0.00633 -0.01076 -1.05443 D153 1.05054 -0.00214 -0.00380 -0.00401 -0.00783 1.04271 D154 -1.02789 0.00132 0.00003 0.00009 0.00015 -1.02775 D155 1.06911 0.00158 -0.00200 -0.00144 -0.00343 1.06568 D156 -3.11987 0.00340 -0.00139 0.00088 -0.00050 -3.12037 D157 1.06736 -0.00069 0.00513 0.00235 0.00749 1.07486 D158 -3.11883 -0.00044 0.00310 0.00082 0.00392 -3.11491 D159 -1.02462 0.00139 0.00371 0.00314 0.00685 -1.01776 D160 3.13701 -0.00274 0.00280 0.00072 0.00349 3.14050 D161 -1.05548 -0.00375 0.00482 0.00090 0.00569 -1.04980 D162 1.04680 -0.00188 0.00038 -0.00000 0.00035 1.04715 D163 1.02803 0.00136 0.00363 0.00441 0.00804 1.03607 D164 3.11872 0.00035 0.00565 0.00459 0.01023 3.12896 D165 -1.06218 0.00222 0.00121 0.00368 0.00490 -1.05728 D166 -1.07670 0.00034 0.00146 0.00163 0.00311 -1.07359 D167 1.01399 -0.00067 0.00348 0.00181 0.00531 1.01930 D168 3.11628 0.00120 -0.00096 0.00091 -0.00003 3.11625 D169 -0.02013 0.00080 0.00653 0.00738 0.01386 -0.00626 D170 3.11307 0.00207 0.01323 0.01287 0.02607 3.13914 D171 3.14066 -0.00144 -0.01336 -0.01200 -0.02537 3.11529 D172 -0.00933 -0.00016 -0.00666 -0.00650 -0.01317 -0.02249 D173 3.13652 0.00044 0.00486 0.00328 0.00813 -3.13853 D174 -1.05274 -0.00058 0.00591 0.00291 0.00881 -1.04393 D175 1.04787 0.00119 0.00099 0.00192 0.00290 1.05076 D176 1.07834 0.00026 0.00290 0.00207 0.00497 1.08331 D177 -3.11093 -0.00076 0.00396 0.00171 0.00566 -3.10527 D178 -1.01032 0.00101 -0.00097 0.00071 -0.00026 -1.01058 D179 -1.07402 -0.00030 -0.00627 -0.00443 -0.01068 -1.08470 D180 1.01990 -0.00132 -0.00521 -0.00480 -0.01000 1.00990 D181 3.12051 0.00044 -0.01014 -0.00579 -0.01592 3.10459 D182 3.13992 0.00021 0.00091 0.00039 0.00131 3.14123 D183 -1.04945 -0.00023 0.00162 0.00027 0.00191 -1.04754 D184 1.04700 0.00083 -0.00064 0.00007 -0.00056 1.04644 D185 -1.06854 0.00013 -0.00087 -0.00147 -0.00235 -1.07089 D186 1.02528 -0.00031 -0.00016 -0.00158 -0.00176 1.02352 D187 3.12173 0.00075 -0.00242 -0.00179 -0.00422 3.11751 D188 1.09184 -0.00049 0.00003 0.00058 0.00062 1.09246 D189 -3.09752 -0.00093 0.00075 0.00046 0.00122 -3.09631 D190 -1.00108 0.00013 -0.00152 0.00026 -0.00125 -1.00232 D191 -3.13730 -0.00068 -0.00442 -0.00192 -0.00632 3.13956 D192 -1.04837 -0.00103 0.00058 0.00106 0.00165 -1.04672 D193 1.05003 -0.00021 -0.00141 0.00057 -0.00082 1.04921 D194 1.05632 0.00085 0.00568 0.00587 0.01154 1.06786 D195 -3.13793 0.00050 0.01068 0.00884 0.01951 -3.11843 D196 -1.03953 0.00133 0.00870 0.00836 0.01704 -1.02250 D197 -1.08820 -0.00062 0.00093 0.00069 0.00162 -1.08658 D198 1.00073 -0.00097 0.00593 0.00366 0.00959 1.01032 D199 3.09913 -0.00015 0.00394 0.00318 0.00712 3.10625 D200 0.00881 0.00055 -0.00128 -0.00050 -0.00178 0.00703 D201 -3.13355 0.00068 -0.00177 -0.00069 -0.00246 -3.13601 D202 3.10721 0.00031 0.00085 0.00140 0.00225 3.10946 D203 -0.03515 0.00044 0.00037 0.00121 0.00157 -0.03358 D204 3.13204 -0.00081 0.00193 0.00086 0.00279 3.13483 D205 -0.00679 -0.00055 0.00161 0.00074 0.00235 -0.00444 D206 0.03614 -0.00046 -0.00039 -0.00116 -0.00156 0.03459 D207 -3.10269 -0.00020 -0.00071 -0.00129 -0.00200 -3.10469 D208 -3.13251 -0.00018 0.00019 -0.00017 0.00002 -3.13249 D209 0.00981 -0.00013 -0.00011 -0.00042 -0.00053 0.00928 D210 0.00831 -0.00005 -0.00029 -0.00036 -0.00066 0.00766 D211 -3.13255 0.00000 -0.00060 -0.00061 -0.00121 -3.13376 D212 -3.12524 -0.00024 0.00064 0.00025 0.00088 -3.12436 D213 0.01594 -0.00018 -0.00018 -0.00045 -0.00062 0.01531 D214 0.01709 -0.00019 0.00033 -0.00000 0.00033 0.01742 D215 -3.12492 -0.00013 -0.00048 -0.00070 -0.00118 -3.12610 D216 3.12810 0.00005 0.00060 0.00076 0.00136 3.12946 D217 -0.01490 0.00012 0.00018 0.00044 0.00062 -0.01428 D218 -0.01391 0.00012 -0.00021 0.00006 -0.00014 -0.01406 D219 3.12628 0.00019 -0.00063 -0.00026 -0.00089 3.12539 D220 -0.01210 0.00030 0.00002 0.00049 0.00051 -0.01158 D221 3.12675 0.00005 0.00034 0.00062 0.00095 3.12770 D222 3.12810 0.00037 -0.00040 0.00017 -0.00023 3.12787 D223 -0.01625 0.00012 -0.00009 0.00030 0.00021 -0.01604 Item Value Threshold Converged? Maximum Force 6.815156 0.000450 NO RMS Force 0.618616 0.000300 NO Maximum Displacement 2.706921 0.001800 NO RMS Displacement 0.326548 0.001200 NO Predicted change in Energy=-1.045302D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.466501 -1.030587 0.232411 2 16 0 -1.398591 -0.445205 -1.590287 3 16 0 -4.259235 -1.174582 -0.323551 4 16 0 -3.547503 -0.006283 1.202996 5 16 0 -1.853025 -0.813249 1.958999 6 7 0 1.695941 0.428864 1.145213 7 7 0 1.476189 -1.185008 2.599043 8 7 0 1.670817 -0.050074 -1.283476 9 7 0 1.158199 -1.972950 -2.176073 10 7 0 0.439329 1.971229 -0.424461 11 7 0 -1.455179 3.017370 -0.093034 12 5 0 1.735586 1.109308 -0.236703 13 6 0 1.004191 -0.727313 1.401888 14 6 0 2.509100 0.728013 2.230797 15 1 0 3.092242 1.535426 2.319346 16 6 0 2.375446 -0.270275 3.123332 17 1 0 2.838818 -0.345928 4.005528 18 6 0 1.229729 -2.508973 3.259283 19 6 0 0.595425 -3.482631 2.274465 20 1 0 0.439449 -4.377199 2.741331 21 1 0 -0.296536 -3.110820 1.946766 22 1 0 1.219732 -3.617494 1.477012 23 6 0 0.343973 -2.310957 4.488860 24 1 0 0.183048 -3.214198 4.937072 25 1 0 0.810364 -1.682972 5.146777 26 1 0 -0.549100 -1.905422 4.207071 27 6 0 2.599664 -3.059614 3.683135 28 1 0 2.472014 -3.963571 4.140326 29 1 0 3.190871 -3.173387 2.858101 30 1 0 3.044623 -2.409652 4.332507 31 6 0 0.843302 -1.119365 -1.153035 32 6 0 2.431672 -0.185251 -2.432421 33 1 0 3.097340 0.476254 -2.778251 34 6 0 2.118502 -1.375021 -2.979254 35 1 0 2.506225 -1.767119 -3.813353 36 6 0 0.603837 -3.327597 -2.492321 37 6 0 -0.059287 -3.943502 -1.257382 38 1 0 -0.419807 -4.868236 -1.497815 39 1 0 0.628537 -4.029609 -0.506846 40 1 0 -0.828572 -3.348864 -0.946968 41 6 0 -0.423846 -3.189910 -3.628878 42 1 0 -0.801049 -4.111776 -3.853006 43 1 0 -1.182207 -2.575026 -3.334607 44 1 0 0.033089 -2.797067 -4.454201 45 6 0 1.760821 -4.217912 -2.943155 46 1 0 1.401834 -5.148452 -3.162766 47 1 0 2.198536 -3.817519 -3.773549 48 1 0 2.451290 -4.286116 -2.193705 49 6 0 -0.501511 2.268214 0.471398 50 1 0 -0.504442 1.957225 1.422030 51 6 0 0.059194 2.567118 -1.608663 52 1 0 0.562062 2.505028 -2.471592 53 6 0 -1.110583 3.222180 -1.413501 54 1 0 -1.628821 3.748331 -2.087881 55 6 0 -2.703755 3.536572 0.545525 56 6 0 -2.716753 3.118730 2.006579 57 1 0 -3.567863 3.467232 2.448485 58 1 0 -2.690799 2.100128 2.071470 59 1 0 -1.900732 3.509929 2.480937 60 6 0 -2.690155 5.067771 0.431706 61 1 0 -3.535260 5.445367 0.861700 62 1 0 -1.867530 5.436809 0.911737 63 1 0 -2.658310 5.336905 -0.553297 64 6 0 -3.883324 2.926866 -0.212239 65 1 0 -4.756839 3.259317 0.199528 66 1 0 -3.840599 3.203478 -1.194043 67 1 0 -3.840688 1.908883 -0.142562 68 6 0 3.069179 1.988709 -0.416636 69 6 0 4.321874 1.341308 -0.432190 70 1 0 4.358046 0.344065 -0.336917 71 6 0 5.503104 2.050602 -0.577676 72 1 0 6.375238 1.557824 -0.592331 73 6 0 5.489500 3.416542 -0.701185 74 1 0 6.345434 3.922963 -0.820908 75 6 0 4.273613 4.093496 -0.660918 76 1 0 4.251461 5.091957 -0.739579 77 6 0 3.083657 3.378403 -0.513208 78 1 0 2.217126 3.880602 -0.473807 79 16 0 -3.324185 -0.448847 -2.213160 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0857626 0.0753532 0.0644855 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7510.3211178783 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 188588 LenP2D= 362858. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 5.15D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Lowest energy guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993252 -0.005588 0.004517 -0.115755 Ang= -13.32 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.897218 0.010518 0.029499 -0.440477 Ang= 52.41 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 71209152. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 4374 1036. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2904. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 4040 1963. Error on total polarization charges = 0.02279 SCF Done: E(RMN15L) = -4904.06726144 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0024 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 188588 LenP2D= 362858. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.009093688 0.012933439 0.012802246 2 16 0.011690111 -0.008027502 -0.022571544 3 16 0.009584290 0.000309285 -0.010643941 4 16 -0.000166467 -0.021774015 0.006864238 5 16 0.003865003 -0.002202657 0.005415585 6 7 -0.008237382 0.003222065 0.004290769 7 7 -0.003425281 -0.007077089 0.002369948 8 7 0.002488205 0.003874085 -0.005412280 9 7 -0.000318418 0.001589710 0.005330892 10 7 0.003580792 0.001801057 -0.010025613 11 7 -0.005500965 -0.000353552 -0.005929510 12 5 -0.000051744 -0.005623524 0.000746156 13 6 -0.000915879 0.002758115 0.001248341 14 6 -0.019673826 -0.061031937 0.029689604 15 1 0.028467334 0.060895975 -0.039923132 16 6 0.019539285 -0.047934336 -0.039311420 17 1 -0.026706978 0.054207426 0.048761374 18 6 0.002093804 0.000496972 0.001391627 19 6 -0.010841104 0.057132830 -0.014191537 20 1 -0.025736320 -0.016511311 0.055694857 21 1 -0.024178186 -0.037994614 -0.045048041 22 1 0.061730820 -0.008617865 0.001818251 23 6 0.058513416 -0.008242204 -0.003823825 24 1 -0.024581453 -0.018986259 0.055547988 25 1 -0.012328992 0.062599948 -0.006902676 26 1 -0.028570276 -0.031792663 -0.047238436 27 6 -0.025744211 -0.029771426 -0.046476492 28 1 -0.024315044 -0.018293607 0.055558323 29 1 0.063367829 -0.009733456 0.000036351 30 1 -0.011064908 0.061648216 -0.004125686 31 6 0.005755101 0.006138303 0.017251971 32 6 -0.050004874 -0.037772994 0.029710837 33 1 0.047378679 0.048550679 -0.037605863 34 6 -0.058434777 0.025022985 -0.009651315 35 1 0.064504242 -0.038931464 0.014901645 36 6 -0.006904589 -0.004602301 -0.004056308 37 6 0.052834749 0.006568444 -0.033218746 38 1 -0.000674425 -0.053007896 0.034725771 39 1 -0.004232379 0.048937852 0.037292742 40 1 -0.051243654 -0.000543124 -0.039898311 41 6 -0.003326705 0.050475596 0.034780592 42 1 -0.002709630 -0.052858260 0.036351988 43 1 -0.047628620 -0.000067534 -0.042529838 44 1 0.056379476 -0.000356986 -0.031457781 45 6 -0.043523837 0.003634907 -0.039779532 46 1 -0.003871645 -0.052003314 0.035161202 47 1 0.056712479 -0.002300173 -0.027573338 48 1 -0.002247858 0.051894329 0.038132728 49 6 0.047243330 -0.028343337 -0.042614718 50 1 -0.051762275 0.029684409 0.049972035 51 6 -0.063828408 0.016211809 0.006831219 52 1 0.077674991 -0.012994930 -0.000250721 53 6 -0.004692612 0.031871214 0.065202120 54 1 -0.000655755 -0.033824634 -0.069818259 55 6 -0.000434071 0.000793603 -0.002495602 56 6 0.043077414 -0.020431167 -0.030964987 57 1 -0.056748954 -0.006447192 -0.027053132 58 1 -0.002657594 -0.023985375 0.053240962 59 1 0.010363736 0.063138851 0.008263758 60 6 0.003546134 -0.030304140 0.054919731 61 1 -0.056709228 -0.006077179 -0.027914670 62 1 0.012819108 0.061926343 0.009019234 63 1 0.043734260 -0.024693024 -0.039553884 64 6 0.012050200 0.056046549 0.004841342 65 1 -0.056734771 -0.007858754 -0.027838389 66 1 0.044576240 -0.026328152 -0.039561903 67 1 0.003391431 -0.028241510 0.046912276 68 6 0.003284717 -0.000761977 0.007629970 69 6 -0.006801177 0.025849935 -0.066669077 70 1 -0.000274076 -0.036825964 0.073508595 71 6 -0.041154024 -0.025002521 -0.031668741 72 1 0.051255333 0.022392316 0.058551206 73 6 -0.047535987 -0.043641865 -0.007022706 74 1 0.052586034 0.059193390 -0.014390344 75 6 -0.000257198 -0.032578380 0.063102191 76 1 -0.000261637 0.037031225 -0.071472117 77 6 0.044719417 0.019038179 0.045505757 78 1 -0.051731156 -0.020690369 -0.059271259 79 16 -0.038502293 -0.002427510 0.012579253 ------------------------------------------------------------------- Cartesian Forces: Max 0.077674991 RMS 0.034062005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.145954922 RMS 0.024019431 Search for a local minimum. Step number 4 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 DE= -1.19D-01 DEPred=-1.05D+00 R= 1.14D-01 Trust test= 1.14D-01 RLast= 3.57D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Linear search step of 0.257 exceeds DXMaxT= 0.252 but not scaled. Quartic linear search produced a step of 0.94183. Iteration 1 RMS(Cart)= 0.09981130 RMS(Int)= 0.00134999 Iteration 2 RMS(Cart)= 0.00455726 RMS(Int)= 0.00017365 Iteration 3 RMS(Cart)= 0.00000714 RMS(Int)= 0.00017364 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02369 0.00570 0.02944 0.00000 0.02944 4.05313 R2 4.20471 -0.01579 0.00075 0.00000 0.00075 4.20546 R3 3.59673 0.00748 0.01144 0.00000 0.01138 3.60812 R4 3.60682 0.00911 0.01611 0.00000 0.01609 3.62290 R5 3.82449 0.01312 0.00308 0.00000 0.00308 3.82757 R6 3.87363 0.00194 0.00227 0.00000 0.00227 3.87590 R7 3.82360 0.01128 -0.00620 0.00000 -0.00620 3.81739 R8 2.91181 0.01624 -0.00148 0.00000 -0.00151 2.91030 R9 2.59185 0.01449 -0.00120 0.00000 -0.00145 2.59040 R10 2.62476 -0.00023 -0.00033 0.00000 -0.00037 2.62438 R11 2.58101 0.00570 0.00175 0.00000 0.00173 2.58274 R12 2.61867 0.00571 0.00524 0.00000 0.00534 2.62402 R13 2.83430 0.00199 0.00110 0.00000 0.00110 2.83540 R14 2.95432 0.00798 -0.00146 0.00000 -0.00133 2.95299 R15 2.56696 0.01433 0.00304 0.00000 0.00298 2.56993 R16 2.61661 0.00262 0.00044 0.00000 0.00038 2.61699 R17 2.58718 0.00347 0.00336 0.00000 0.00331 2.59049 R18 2.62175 0.00101 0.00230 0.00000 0.00244 2.62419 R19 2.82980 0.00237 0.00276 0.00000 0.00276 2.83256 R20 2.96298 0.01536 0.00142 0.00000 0.00142 2.96440 R21 2.51834 0.01512 0.00336 0.00000 0.00338 2.52172 R22 2.60612 0.00022 0.00012 0.00000 0.00014 2.60626 R23 2.52779 0.02221 0.00448 0.00000 0.00447 2.53226 R24 2.60777 -0.00054 0.00265 0.00000 0.00262 2.61039 R25 2.82593 0.00675 0.00081 0.00000 0.00081 2.82673 R26 3.03781 0.00588 0.00247 0.00000 0.00247 3.04029 R27 1.88955 0.07778 0.04185 0.00000 0.04185 1.93139 R28 2.54311 0.01183 0.00816 0.00000 0.00825 2.55137 R29 1.88850 0.07732 0.04164 0.00000 0.04164 1.93015 R30 2.87848 0.00574 0.00464 0.00000 0.00464 2.88312 R31 2.88803 0.00749 0.00435 0.00000 0.00435 2.89237 R32 2.90279 0.00664 0.00334 0.00000 0.00334 2.90613 R33 1.92951 0.06351 0.03511 0.00000 0.03511 1.96462 R34 1.92828 0.06356 0.03477 0.00000 0.03477 1.96305 R35 1.93074 0.06235 0.03503 0.00000 0.03503 1.96577 R36 1.92959 0.06364 0.03516 0.00000 0.03516 1.96475 R37 1.93154 0.06416 0.03543 0.00000 0.03543 1.96697 R38 1.92849 0.06369 0.03524 0.00000 0.03524 1.96373 R39 1.92942 0.06334 0.03499 0.00000 0.03499 1.96441 R40 1.93007 0.06410 0.03538 0.00000 0.03538 1.96545 R41 1.92912 0.06259 0.03467 0.00000 0.03467 1.96379 R42 1.89001 0.07718 0.04162 0.00000 0.04162 1.93163 R43 2.54423 0.01468 0.00928 0.00000 0.00943 2.55366 R44 1.88953 0.07649 0.04120 0.00000 0.04120 1.93073 R45 2.89329 0.00229 0.00280 0.00000 0.00280 2.89609 R46 2.90726 0.00411 0.00307 0.00000 0.00307 2.91033 R47 2.88734 0.00924 0.00457 0.00000 0.00457 2.89192 R48 1.92985 0.06334 0.03503 0.00000 0.03503 1.96488 R49 1.93069 0.06167 0.03498 0.00000 0.03498 1.96566 R50 1.92877 0.06489 0.03511 0.00000 0.03511 1.96388 R51 1.92933 0.06419 0.03552 0.00000 0.03552 1.96485 R52 1.92695 0.06384 0.03432 0.00000 0.03432 1.96127 R53 1.93111 0.06455 0.03571 0.00000 0.03571 1.96682 R54 1.92993 0.06289 0.03473 0.00000 0.03473 1.96466 R55 1.92850 0.06290 0.03486 0.00000 0.03486 1.96337 R56 1.93000 0.06442 0.03558 0.00000 0.03558 1.96558 R57 1.89013 0.07782 0.04195 0.00000 0.04195 1.93208 R58 1.89103 0.07824 0.04213 0.00000 0.04213 1.93316 R59 2.56026 0.00460 0.00697 0.00000 0.00696 2.56723 R60 1.88991 0.07709 0.04147 0.00000 0.04147 1.93138 R61 2.87179 0.01117 0.00547 0.00000 0.00547 2.87725 R62 2.90164 0.00357 0.00227 0.00000 0.00227 2.90392 R63 2.88908 0.00766 0.00399 0.00000 0.00399 2.89307 R64 1.92819 0.06319 0.03481 0.00000 0.03481 1.96300 R65 1.92940 0.05824 0.03540 0.00000 0.03540 1.96481 R66 1.93080 0.06444 0.03538 0.00000 0.03538 1.96618 R67 1.92870 0.06349 0.03506 0.00000 0.03506 1.96376 R68 1.93023 0.06386 0.03519 0.00000 0.03519 1.96543 R69 1.93055 0.06388 0.03529 0.00000 0.03529 1.96584 R70 1.93002 0.06367 0.03496 0.00000 0.03496 1.96498 R71 1.92926 0.06512 0.03560 0.00000 0.03560 1.96486 R72 1.92989 0.05468 0.03475 0.00000 0.03475 1.96465 R73 2.66486 0.00517 0.00296 0.00000 0.00296 2.66781 R74 2.63262 0.01596 0.00917 0.00000 0.00917 2.64178 R75 1.89433 0.08222 0.04427 0.00000 0.04427 1.93860 R76 2.61819 0.01402 0.00799 0.00000 0.00799 2.62618 R77 1.89318 0.08097 0.04361 0.00000 0.04361 1.93680 R78 2.59191 0.03101 0.01750 0.00000 0.01750 2.60941 R79 1.89296 0.08047 0.04336 0.00000 0.04336 1.93631 R80 2.63091 0.00927 0.00521 0.00000 0.00521 2.63612 R81 1.89313 0.08050 0.04336 0.00000 0.04336 1.93649 R82 2.63830 0.00886 0.00514 0.00000 0.00514 2.64344 R83 1.89410 0.08133 0.04370 0.00000 0.04370 1.93780 A1 1.94402 -0.07776 0.00682 0.00000 0.00578 1.94980 A2 2.53296 0.04584 -0.02331 0.00000 -0.02369 2.50927 A3 1.25752 0.06560 0.02587 0.00000 0.02669 1.28421 A4 1.55994 0.05238 -0.01030 0.00000 -0.01056 1.54939 A5 1.49388 -0.02489 -0.02750 0.00000 -0.02757 1.46631 A6 2.31784 -0.14595 0.02327 0.00000 0.02327 2.34111 A7 1.91954 0.01779 -0.03989 0.00000 -0.03989 1.87965 A8 1.84510 -0.06327 -0.03453 0.00000 -0.03453 1.81057 A9 2.15684 0.00207 -0.00850 0.00000 -0.00936 2.14748 A10 2.20282 -0.00637 0.00528 0.00000 0.00597 2.20879 A11 1.90770 0.00222 0.00477 0.00000 0.00485 1.91255 A12 1.91206 0.00337 -0.00072 0.00000 -0.00084 1.91122 A13 2.24576 0.00134 0.00205 0.00000 0.00207 2.24783 A14 2.12091 -0.00475 -0.00221 0.00000 -0.00220 2.11871 A15 2.14685 0.01238 -0.00452 0.00000 -0.00517 2.14167 A16 2.22084 -0.01018 0.00394 0.00000 0.00458 2.22542 A17 1.91514 -0.00244 0.00085 0.00000 0.00078 1.91593 A18 1.89980 0.00444 -0.00058 0.00000 -0.00076 1.89903 A19 2.26097 -0.00365 0.00409 0.00000 0.00414 2.26511 A20 2.12217 -0.00077 -0.00325 0.00000 -0.00321 2.11896 A21 2.24679 0.04019 -0.00418 0.00000 -0.00436 2.24242 A22 2.17515 -0.04093 0.00107 0.00000 0.00088 2.17602 A23 1.86121 0.00087 0.00315 0.00000 0.00304 1.86425 A24 1.88478 -0.00100 -0.00099 0.00000 -0.00103 1.88376 A25 2.22626 0.02223 -0.00058 0.00000 -0.00059 2.22567 A26 2.17191 -0.02112 0.00144 0.00000 0.00142 2.17333 A27 1.84621 -0.02509 -0.01727 0.00000 -0.01765 1.82856 A28 1.90591 0.03580 -0.01231 0.00000 -0.01252 1.89339 A29 1.94261 0.00417 0.00970 0.00000 0.01000 1.95261 A30 1.86841 0.02603 0.00124 0.00000 0.00073 1.86913 A31 1.94455 0.00490 0.00613 0.00000 0.00640 1.95095 A32 1.95165 -0.04314 0.01066 0.00000 0.01059 1.96225 A33 1.99221 0.02530 -0.00038 0.00000 -0.00092 1.99129 A34 2.42220 -0.01962 0.00064 0.00000 0.00117 2.42336 A35 1.84650 -0.00407 -0.00060 0.00000 -0.00055 1.84595 A36 2.19513 -0.00763 -0.00056 0.00000 -0.00052 2.19461 A37 1.87596 0.00045 -0.00390 0.00000 -0.00406 1.87190 A38 2.21203 0.00718 0.00441 0.00000 0.00445 2.21648 A39 1.87884 -0.00192 -0.00015 0.00000 -0.00015 1.87869 A40 2.19557 -0.00583 -0.00254 0.00000 -0.00254 2.19302 A41 2.20878 0.00775 0.00269 0.00000 0.00269 2.21147 A42 1.92631 -0.00001 0.00031 0.00000 0.00029 1.92659 A43 1.91243 -0.00188 0.00207 0.00000 0.00204 1.91448 A44 1.86643 0.00242 -0.00483 0.00000 -0.00483 1.86160 A45 1.94082 0.00188 0.00403 0.00000 0.00403 1.94485 A46 1.89720 -0.00191 0.00064 0.00000 0.00064 1.89784 A47 1.91913 -0.00048 -0.00258 0.00000 -0.00258 1.91655 A48 1.90500 -0.00385 -0.00255 0.00000 -0.00255 1.90245 A49 1.91636 0.00635 0.00097 0.00000 0.00097 1.91733 A50 1.91193 -0.00033 0.00104 0.00000 0.00104 1.91297 A51 1.90980 -0.00116 -0.00069 0.00000 -0.00069 1.90911 A52 1.91195 0.00077 0.00144 0.00000 0.00145 1.91340 A53 1.90876 -0.00178 -0.00022 0.00000 -0.00022 1.90854 A54 1.90698 -0.00108 -0.00204 0.00000 -0.00204 1.90494 A55 1.91030 0.00183 -0.00053 0.00000 -0.00053 1.90976 A56 1.91403 0.00206 0.00105 0.00000 0.00105 1.91508 A57 1.91012 -0.00088 0.00047 0.00000 0.00046 1.91058 A58 1.91219 -0.00065 0.00077 0.00000 0.00077 1.91297 A59 1.91017 -0.00128 0.00028 0.00000 0.00028 1.91045 A60 1.90650 -0.00280 -0.00164 0.00000 -0.00164 1.90486 A61 1.91057 0.00122 -0.00062 0.00000 -0.00062 1.90995 A62 1.91348 0.00587 -0.00027 0.00000 -0.00027 1.91321 A63 1.91289 -0.00006 0.00155 0.00000 0.00154 1.91443 A64 1.91065 -0.00227 0.00106 0.00000 0.00106 1.91172 A65 1.90971 -0.00196 -0.00008 0.00000 -0.00008 1.90963 A66 2.03885 0.01789 -0.00574 0.00000 -0.00651 2.03234 A67 2.38803 -0.01628 0.00617 0.00000 0.00688 2.39491 A68 1.85346 -0.00081 0.00027 0.00000 0.00025 1.85371 A69 2.19947 -0.00823 -0.00196 0.00000 -0.00193 2.19754 A70 1.87075 0.00193 -0.00149 0.00000 -0.00167 1.86908 A71 2.21287 0.00631 0.00336 0.00000 0.00339 2.21626 A72 1.88255 -0.00304 -0.00036 0.00000 -0.00033 1.88222 A73 2.19238 -0.00498 -0.00280 0.00000 -0.00282 2.18957 A74 2.20825 0.00801 0.00315 0.00000 0.00313 2.21138 A75 1.93254 -0.00100 -0.00064 0.00000 -0.00067 1.93187 A76 1.89901 0.00063 0.00558 0.00000 0.00555 1.90456 A77 1.88506 0.00095 -0.00625 0.00000 -0.00624 1.87882 A78 1.92044 0.00103 0.00288 0.00000 0.00287 1.92331 A79 1.90875 -0.00060 0.00184 0.00000 0.00184 1.91060 A80 1.91771 -0.00103 -0.00360 0.00000 -0.00358 1.91412 A81 1.90420 -0.00390 -0.00268 0.00000 -0.00268 1.90152 A82 1.91224 0.00148 0.00065 0.00000 0.00065 1.91289 A83 1.91494 0.00394 0.00056 0.00000 0.00056 1.91549 A84 1.91166 0.00031 0.00158 0.00000 0.00158 1.91325 A85 1.91036 -0.00041 -0.00053 0.00000 -0.00053 1.90983 A86 1.91039 -0.00142 0.00042 0.00000 0.00041 1.91081 A87 1.90516 -0.00177 -0.00253 0.00000 -0.00253 1.90263 A88 1.91513 0.00156 0.00250 0.00000 0.00250 1.91763 A89 1.90961 0.00162 -0.00058 0.00000 -0.00059 1.90902 A90 1.91034 0.00019 -0.00107 0.00000 -0.00106 1.90928 A91 1.91242 -0.00070 0.00088 0.00000 0.00087 1.91329 A92 1.91114 -0.00091 0.00079 0.00000 0.00079 1.91193 A93 1.90520 -0.00286 -0.00167 0.00000 -0.00167 1.90353 A94 1.91374 0.00605 -0.00029 0.00000 -0.00030 1.91345 A95 1.91169 0.00177 -0.00021 0.00000 -0.00021 1.91148 A96 1.91057 -0.00244 0.00103 0.00000 0.00103 1.91160 A97 1.91197 -0.00025 0.00138 0.00000 0.00138 1.91335 A98 1.91063 -0.00227 -0.00023 0.00000 -0.00023 1.91040 A99 1.92249 -0.00651 -0.00095 0.00000 -0.00108 1.92141 A100 2.17937 0.00257 0.00085 0.00000 0.00068 2.18005 A101 2.18106 0.00432 -0.00015 0.00000 -0.00032 2.18074 A102 2.18357 -0.01014 -0.00094 0.00000 -0.00104 2.18253 A103 1.89992 0.00319 -0.00268 0.00000 -0.00275 1.89717 A104 2.19951 0.00711 0.00344 0.00000 0.00333 2.20283 A105 1.85634 0.00353 0.00160 0.00000 0.00158 1.85792 A106 2.20672 -0.00997 -0.00299 0.00000 -0.00299 2.20373 A107 2.22011 0.00647 0.00138 0.00000 0.00138 2.22150 A108 1.89886 0.00001 -0.00313 0.00000 -0.00315 1.89572 A109 1.88302 -0.00076 0.00121 0.00000 0.00123 1.88425 A110 1.86929 0.00201 -0.00276 0.00000 -0.00278 1.86651 A111 1.92360 -0.00277 0.00244 0.00000 0.00244 1.92604 A112 1.93936 0.00891 -0.00220 0.00000 -0.00223 1.93713 A113 1.94742 -0.00738 0.00421 0.00000 0.00421 1.95164 A114 1.90668 -0.00324 -0.00118 0.00000 -0.00118 1.90550 A115 1.91261 0.00714 -0.00018 0.00000 -0.00018 1.91243 A116 1.91161 0.00208 0.00047 0.00000 0.00047 1.91208 A117 1.91179 -0.00183 0.00035 0.00000 0.00035 1.91214 A118 1.91171 -0.00107 0.00123 0.00000 0.00123 1.91294 A119 1.90940 -0.00307 -0.00068 0.00000 -0.00068 1.90871 A120 1.90749 -0.00201 -0.00169 0.00000 -0.00170 1.90580 A121 1.90984 0.00147 -0.00089 0.00000 -0.00089 1.90895 A122 1.91182 0.00323 -0.00009 0.00000 -0.00009 1.91173 A123 1.91261 -0.00015 0.00117 0.00000 0.00116 1.91378 A124 1.91193 -0.00120 0.00107 0.00000 0.00107 1.91300 A125 1.91010 -0.00134 0.00044 0.00000 0.00044 1.91054 A126 1.90736 -0.00178 -0.00101 0.00000 -0.00101 1.90634 A127 1.91380 0.00104 0.00126 0.00000 0.00126 1.91506 A128 1.90869 0.00487 -0.00199 0.00000 -0.00200 1.90669 A129 1.91274 -0.00112 0.00194 0.00000 0.00194 1.91468 A130 1.90993 -0.00027 -0.00029 0.00000 -0.00029 1.90963 A131 1.91128 -0.00273 0.00009 0.00000 0.00009 1.91137 A132 2.07948 -0.00192 -0.00172 0.00000 -0.00172 2.07776 A133 2.16770 -0.00297 -0.00190 0.00000 -0.00190 2.16579 A134 2.03528 0.00488 0.00369 0.00000 0.00369 2.03897 A135 2.08027 0.00028 0.00097 0.00000 0.00097 2.08124 A136 2.12174 -0.00112 -0.00197 0.00000 -0.00196 2.11977 A137 2.08118 0.00083 0.00100 0.00000 0.00100 2.08217 A138 2.08509 0.00143 -0.00056 0.00000 -0.00056 2.08453 A139 2.10696 -0.00359 -0.00122 0.00000 -0.00122 2.10574 A140 2.09113 0.00217 0.00179 0.00000 0.00178 2.09292 A141 2.10107 0.00051 0.00098 0.00000 0.00098 2.10205 A142 2.08323 -0.00014 0.00012 0.00000 0.00013 2.08336 A143 2.09889 -0.00038 -0.00111 0.00000 -0.00111 2.09778 A144 2.09632 0.00038 0.00080 0.00000 0.00080 2.09711 A145 2.09253 0.00002 -0.00052 0.00000 -0.00052 2.09201 A146 2.09434 -0.00040 -0.00028 0.00000 -0.00027 2.09406 A147 2.12602 -0.00003 -0.00007 0.00000 -0.00007 2.12595 A148 2.08070 0.00111 0.00078 0.00000 0.00078 2.08149 A149 2.07646 -0.00108 -0.00072 0.00000 -0.00071 2.07575 A150 3.20154 -0.01215 0.03269 0.00000 0.03247 3.23401 A151 3.06266 0.03681 -0.01729 0.00000 -0.01852 3.04414 D1 -0.49357 0.02568 -0.03512 0.00000 -0.03531 -0.52887 D2 -2.63660 -0.00273 0.00889 0.00000 0.00803 -2.62857 D3 2.72696 -0.01113 -0.01783 0.00000 -0.01678 2.71018 D4 -0.05749 -0.01558 -0.00904 0.00000 -0.00881 -0.06630 D5 2.58266 0.03083 -0.04276 0.00000 -0.04299 2.53967 D6 0.24006 -0.03686 -0.00696 0.00000 -0.00686 0.23320 D7 3.11424 -0.02582 -0.00912 0.00000 -0.00879 3.10545 D8 -2.00228 -0.02229 0.02612 0.00000 0.02499 -1.97729 D9 0.87190 -0.01125 0.02395 0.00000 0.02306 0.89496 D10 1.10169 -0.00240 0.02835 0.00000 0.02839 1.13009 D11 -2.30731 0.00864 0.02618 0.00000 0.02646 -2.28085 D12 1.69727 0.03759 -0.05395 0.00000 -0.05416 1.64311 D13 -1.34957 0.02397 -0.06475 0.00000 -0.06507 -1.41464 D14 -0.97071 0.00814 -0.02579 0.00000 -0.02547 -0.99618 D15 2.26563 -0.00548 -0.03660 0.00000 -0.03637 2.22926 D16 0.97221 -0.04890 0.00846 0.00000 0.00846 0.98066 D17 -0.57882 0.00709 -0.03317 0.00000 -0.03295 -0.61177 D18 1.42661 0.04130 -0.04696 0.00000 -0.04664 1.37997 D19 -2.69347 0.01450 -0.03539 0.00000 -0.03522 -2.72869 D20 2.35187 -0.00631 -0.02269 0.00000 -0.02258 2.32929 D21 -1.92588 0.02790 -0.03649 0.00000 -0.03627 -1.96215 D22 0.23723 0.00110 -0.02491 0.00000 -0.02485 0.21238 D23 -0.44242 -0.00713 -0.00147 0.00000 -0.00126 -0.44369 D24 2.88112 -0.01064 -0.00018 0.00000 -0.00024 2.88088 D25 2.87909 0.00524 -0.01079 0.00000 -0.01054 2.86856 D26 -0.08055 0.00173 -0.00950 0.00000 -0.00952 -0.09006 D27 0.22912 0.00755 -0.00482 0.00000 -0.00474 0.22438 D28 -2.90129 0.00773 0.00382 0.00000 0.00382 -2.89747 D29 -3.09833 -0.00411 0.00293 0.00000 0.00296 -3.09537 D30 0.05445 -0.00393 0.01157 0.00000 0.01152 0.06596 D31 -2.81116 -0.01260 0.00582 0.00000 0.00562 -2.80554 D32 0.07715 0.00107 0.00377 0.00000 0.00374 0.08088 D33 0.43204 -0.01189 0.01645 0.00000 0.01633 0.44837 D34 -2.96284 0.00178 0.01441 0.00000 0.01444 -2.94839 D35 -0.04526 -0.00377 0.00323 0.00000 0.00321 -0.04205 D36 3.09825 0.00055 0.00342 0.00000 0.00346 3.10170 D37 3.00330 -0.00405 -0.00625 0.00000 -0.00628 2.99703 D38 -0.13638 0.00027 -0.00606 0.00000 -0.00603 -0.14241 D39 0.22230 0.00012 -0.01085 0.00000 -0.01089 0.21142 D40 -1.92065 -0.00097 -0.01749 0.00000 -0.01752 -1.93817 D41 2.28309 -0.00077 -0.01275 0.00000 -0.01277 2.27032 D42 -2.80693 0.00044 0.00081 0.00000 0.00083 -2.80609 D43 1.33330 -0.00065 -0.00583 0.00000 -0.00580 1.32750 D44 -0.74614 -0.00045 -0.00109 0.00000 -0.00105 -0.74719 D45 0.73707 -0.00462 0.03178 0.00000 0.03160 0.76867 D46 -1.29395 -0.04570 0.05388 0.00000 0.05387 -1.24007 D47 2.85046 -0.01255 0.03625 0.00000 0.03622 2.88668 D48 -2.37283 0.00613 0.02150 0.00000 0.02129 -2.35154 D49 1.87934 -0.03496 0.04360 0.00000 0.04356 1.92290 D50 -0.25944 -0.00180 0.02597 0.00000 0.02591 -0.23353 D51 0.16844 -0.00108 0.00294 0.00000 0.00289 0.17133 D52 -3.04061 0.00744 0.01110 0.00000 0.01108 -3.02953 D53 -2.99995 -0.01036 0.01173 0.00000 0.01167 -2.98829 D54 0.07418 -0.00183 0.01990 0.00000 0.01986 0.09404 D55 -0.06579 -0.00615 0.00268 0.00000 0.00272 -0.06307 D56 3.06205 -0.00581 -0.00877 0.00000 -0.00859 3.05346 D57 3.10403 0.00317 -0.00635 0.00000 -0.00639 3.09764 D58 -0.05131 0.00351 -0.01781 0.00000 -0.01771 -0.06901 D59 2.98442 0.01279 -0.00476 0.00000 -0.00456 2.97987 D60 -0.06914 -0.00068 -0.01450 0.00000 -0.01442 -0.08356 D61 -0.13322 0.01216 -0.01479 0.00000 -0.01468 -0.14790 D62 3.09641 -0.00131 -0.02452 0.00000 -0.02455 3.07186 D63 0.03888 0.00284 0.00377 0.00000 0.00376 0.04264 D64 -3.10618 -0.00043 0.00088 0.00000 0.00088 -3.10530 D65 -3.12440 0.00335 0.01302 0.00000 0.01300 -3.11141 D66 0.01373 0.00009 0.01013 0.00000 0.01011 0.02384 D67 -0.35260 0.00175 0.01165 0.00000 0.01169 -0.34091 D68 1.76010 0.00281 0.01840 0.00000 0.01845 1.77855 D69 -2.44210 0.00248 0.01368 0.00000 0.01369 -2.42840 D70 2.81560 0.00100 0.00045 0.00000 0.00042 2.81602 D71 -1.35488 0.00206 0.00719 0.00000 0.00717 -1.34770 D72 0.72611 0.00173 0.00247 0.00000 0.00242 0.72853 D73 0.15004 0.01264 0.00674 0.00000 0.00693 0.15697 D74 2.14112 0.01445 -0.01905 0.00000 -0.01923 2.12189 D75 -2.00772 0.01134 -0.00423 0.00000 -0.00411 -2.01183 D76 -2.97971 -0.00308 0.03331 0.00000 0.03341 -2.94630 D77 -0.98863 -0.00127 0.00751 0.00000 0.00725 -0.98139 D78 1.14571 -0.00438 0.02233 0.00000 0.02237 1.16808 D79 -3.12807 -0.02576 0.04114 0.00000 0.04109 -3.08698 D80 -0.01015 -0.00856 0.01903 0.00000 0.01900 0.00885 D81 0.00336 -0.01255 0.01833 0.00000 0.01834 0.02170 D82 3.12128 0.00465 -0.00379 0.00000 -0.00375 3.11753 D83 0.01214 0.01161 -0.01992 0.00000 -0.02006 -0.00792 D84 3.13392 0.02017 -0.03683 0.00000 -0.03692 3.09700 D85 -3.11981 -0.00149 0.00165 0.00000 0.00163 -3.11818 D86 0.00196 0.00707 -0.01525 0.00000 -0.01522 -0.01326 D87 -0.00731 0.01325 -0.01459 0.00000 -0.01454 -0.02185 D88 -3.12520 -0.00395 0.00755 0.00000 0.00755 -3.11766 D89 3.11198 0.01811 -0.02252 0.00000 -0.02246 3.08952 D90 -0.00592 0.00092 -0.00038 0.00000 -0.00038 -0.00629 D91 0.00827 -0.00839 0.00464 0.00000 0.00465 0.01292 D92 -3.13710 -0.00064 -0.00013 0.00000 -0.00015 -3.13725 D93 -3.11189 -0.01374 0.01228 0.00000 0.01231 -3.09958 D94 0.02593 -0.00599 0.00751 0.00000 0.00751 0.03344 D95 0.03694 -0.00032 0.02302 0.00000 0.02303 0.05997 D96 2.12373 -0.00407 0.02487 0.00000 0.02488 2.14861 D97 -2.06082 -0.01211 0.02899 0.00000 0.02899 -2.03182 D98 -3.13038 0.00566 0.01385 0.00000 0.01385 -3.11653 D99 -1.04358 0.00191 0.01571 0.00000 0.01570 -1.02789 D100 1.05505 -0.00613 0.01982 0.00000 0.01981 1.07486 D101 1.13034 -0.01522 -0.00102 0.00000 -0.00111 1.12924 D102 -1.96892 -0.01508 -0.00297 0.00000 -0.00305 -1.97197 D103 -0.92574 0.01038 0.01037 0.00000 0.01039 -0.91535 D104 2.25818 0.01051 0.00842 0.00000 0.00845 2.26663 D105 -3.01590 0.00321 -0.00242 0.00000 -0.00237 -3.01827 D106 0.16802 0.00335 -0.00437 0.00000 -0.00431 0.16371 D107 -0.00569 0.00452 -0.00883 0.00000 -0.00873 -0.01442 D108 3.13397 0.00014 -0.00903 0.00000 -0.00899 3.12498 D109 -3.13596 0.00482 -0.00008 0.00000 0.00001 -3.13595 D110 0.00370 0.00044 -0.00027 0.00000 -0.00025 0.00345 D111 3.13768 0.00019 -0.00315 0.00000 -0.00315 3.13453 D112 -1.05210 0.00026 -0.00498 0.00000 -0.00498 -1.05707 D113 1.04432 0.00179 -0.00399 0.00000 -0.00399 1.04033 D114 -1.01924 -0.00093 0.00240 0.00000 0.00239 -1.01685 D115 1.07417 -0.00086 0.00057 0.00000 0.00057 1.07474 D116 -3.11260 0.00068 0.00155 0.00000 0.00155 -3.11105 D117 1.09587 -0.00160 0.00214 0.00000 0.00215 1.09801 D118 -3.09391 -0.00153 0.00032 0.00000 0.00032 -3.09359 D119 -0.99749 0.00000 0.00130 0.00000 0.00130 -0.99619 D120 -3.13680 -0.00019 0.00366 0.00000 0.00367 -3.13313 D121 -1.04547 -0.00081 0.00267 0.00000 0.00268 -1.04279 D122 1.05024 0.00001 0.00333 0.00000 0.00334 1.05358 D123 1.01207 -0.00014 -0.00079 0.00000 -0.00080 1.01127 D124 3.10340 -0.00077 -0.00178 0.00000 -0.00179 3.10161 D125 -1.08407 0.00005 -0.00113 0.00000 -0.00113 -1.08521 D126 -1.09014 0.00136 -0.00250 0.00000 -0.00251 -1.09265 D127 1.00119 0.00073 -0.00350 0.00000 -0.00350 0.99770 D128 3.09690 0.00155 -0.00284 0.00000 -0.00284 3.09406 D129 3.13950 0.00002 -0.00176 0.00000 -0.00175 3.13775 D130 -1.04910 -0.00102 -0.00125 0.00000 -0.00124 -1.05033 D131 1.04588 0.00094 -0.00189 0.00000 -0.00189 1.04399 D132 -1.06397 0.00033 -0.00375 0.00000 -0.00375 -1.06772 D133 1.03062 -0.00071 -0.00324 0.00000 -0.00324 1.02738 D134 3.12559 0.00125 -0.00389 0.00000 -0.00389 3.12171 D135 1.06439 0.00112 0.00002 0.00000 0.00002 1.06441 D136 -3.12420 0.00008 0.00054 0.00000 0.00053 -3.12367 D137 -1.02923 0.00205 -0.00011 0.00000 -0.00012 -1.02935 D138 0.00712 -0.00363 0.00834 0.00000 0.00828 0.01540 D139 -3.13097 -0.00029 0.01126 0.00000 0.01123 -3.11975 D140 3.13483 -0.00343 -0.00324 0.00000 -0.00325 3.13158 D141 -0.00326 -0.00010 -0.00031 0.00000 -0.00030 -0.00356 D142 -3.13203 0.00058 0.00584 0.00000 0.00584 -3.12620 D143 -1.03933 -0.00053 0.00653 0.00000 0.00653 -1.03280 D144 1.05841 0.00109 0.00779 0.00000 0.00779 1.06620 D145 1.05118 -0.00024 -0.00256 0.00000 -0.00255 1.04862 D146 -3.13930 -0.00135 -0.00187 0.00000 -0.00186 -3.14117 D147 -1.04156 0.00027 -0.00061 0.00000 -0.00060 -1.04216 D148 -1.05682 0.00076 -0.00109 0.00000 -0.00110 -1.05791 D149 1.03589 -0.00035 -0.00040 0.00000 -0.00040 1.03548 D150 3.13363 0.00127 0.00086 0.00000 0.00085 3.13448 D151 3.13533 -0.00028 -0.00440 0.00000 -0.00442 3.13091 D152 -1.05443 -0.00018 -0.00573 0.00000 -0.00575 -1.06019 D153 1.04271 0.00066 -0.00358 0.00000 -0.00360 1.03911 D154 -1.02775 -0.00047 0.00010 0.00000 0.00012 -1.02762 D155 1.06568 -0.00037 -0.00123 0.00000 -0.00121 1.06446 D156 -3.12037 0.00048 0.00092 0.00000 0.00094 -3.11943 D157 1.07486 -0.00121 0.00194 0.00000 0.00194 1.07680 D158 -3.11491 -0.00111 0.00060 0.00000 0.00060 -3.11430 D159 -1.01776 -0.00026 0.00275 0.00000 0.00276 -1.01501 D160 3.14050 -0.00097 0.00050 0.00000 0.00048 3.14098 D161 -1.04980 -0.00204 0.00055 0.00000 0.00054 -1.04926 D162 1.04715 0.00001 -0.00005 0.00000 -0.00006 1.04709 D163 1.03607 0.00002 0.00395 0.00000 0.00395 1.04002 D164 3.12896 -0.00105 0.00400 0.00000 0.00401 3.13296 D165 -1.05728 0.00100 0.00340 0.00000 0.00341 -1.05388 D166 -1.07359 -0.00023 0.00148 0.00000 0.00149 -1.07210 D167 1.01930 -0.00130 0.00153 0.00000 0.00155 1.02084 D168 3.11625 0.00074 0.00093 0.00000 0.00095 3.11719 D169 -0.00626 0.00076 0.00654 0.00000 0.00649 0.00022 D170 3.13914 -0.00701 0.01135 0.00000 0.01137 -3.13268 D171 3.11529 0.00917 -0.01056 0.00000 -0.01067 3.10461 D172 -0.02249 0.00140 -0.00575 0.00000 -0.00580 -0.02829 D173 -3.13853 -0.00356 0.00281 0.00000 0.00280 -3.13573 D174 -1.04393 -0.00344 0.00240 0.00000 0.00240 -1.04153 D175 1.05076 -0.00154 0.00174 0.00000 0.00174 1.05250 D176 1.08331 -0.00103 0.00179 0.00000 0.00178 1.08509 D177 -3.10527 -0.00091 0.00138 0.00000 0.00138 -3.10390 D178 -1.01058 0.00099 0.00072 0.00000 0.00072 -1.00986 D179 -1.08470 0.00413 -0.00381 0.00000 -0.00380 -1.08851 D180 1.00990 0.00425 -0.00422 0.00000 -0.00421 1.00569 D181 3.10459 0.00616 -0.00488 0.00000 -0.00487 3.09972 D182 3.14123 -0.00014 0.00032 0.00000 0.00033 3.14156 D183 -1.04754 -0.00064 0.00018 0.00000 0.00018 -1.04736 D184 1.04644 0.00059 0.00011 0.00000 0.00012 1.04656 D185 -1.07089 -0.00215 -0.00135 0.00000 -0.00136 -1.07225 D186 1.02352 -0.00266 -0.00150 0.00000 -0.00150 1.02202 D187 3.11751 -0.00142 -0.00156 0.00000 -0.00157 3.11594 D188 1.09246 0.00208 0.00055 0.00000 0.00055 1.09302 D189 -3.09631 0.00157 0.00040 0.00000 0.00041 -3.09590 D190 -1.00232 0.00281 0.00034 0.00000 0.00034 -1.00198 D191 3.13956 0.00373 -0.00154 0.00000 -0.00154 3.13803 D192 -1.04672 0.00190 0.00098 0.00000 0.00098 -1.04574 D193 1.04921 0.00219 0.00063 0.00000 0.00063 1.04984 D194 1.06786 -0.00251 0.00519 0.00000 0.00519 1.07305 D195 -3.11843 -0.00435 0.00772 0.00000 0.00771 -3.11071 D196 -1.02250 -0.00406 0.00737 0.00000 0.00736 -1.01513 D197 -1.08658 -0.00007 0.00060 0.00000 0.00060 -1.08599 D198 1.01032 -0.00190 0.00312 0.00000 0.00312 1.01344 D199 3.10625 -0.00161 0.00277 0.00000 0.00277 3.10902 D200 0.00703 0.00054 -0.00040 0.00000 -0.00040 0.00662 D201 -3.13601 0.00079 -0.00056 0.00000 -0.00056 -3.13657 D202 3.10946 0.00024 0.00127 0.00000 0.00128 3.11074 D203 -0.03358 0.00049 0.00112 0.00000 0.00112 -0.03246 D204 3.13483 -0.00070 0.00070 0.00000 0.00070 3.13554 D205 -0.00444 -0.00063 0.00061 0.00000 0.00061 -0.00384 D206 0.03459 -0.00042 -0.00108 0.00000 -0.00108 0.03351 D207 -3.10469 -0.00035 -0.00118 0.00000 -0.00118 -3.10587 D208 -3.13249 -0.00024 -0.00017 0.00000 -0.00017 -3.13266 D209 0.00928 -0.00019 -0.00039 0.00000 -0.00038 0.00890 D210 0.00766 -0.00000 -0.00033 0.00000 -0.00033 0.00733 D211 -3.13376 0.00005 -0.00054 0.00000 -0.00054 -3.13430 D212 -3.12436 -0.00024 0.00020 0.00000 0.00020 -3.12416 D213 0.01531 -0.00017 -0.00041 0.00000 -0.00041 0.01490 D214 0.01742 -0.00019 -0.00002 0.00000 -0.00002 0.01740 D215 -3.12610 -0.00011 -0.00063 0.00000 -0.00063 -3.12673 D216 3.12946 0.00010 0.00068 0.00000 0.00068 3.13014 D217 -0.01428 0.00017 0.00040 0.00000 0.00040 -0.01387 D218 -0.01406 0.00018 0.00007 0.00000 0.00007 -0.01398 D219 3.12539 0.00025 -0.00020 0.00000 -0.00020 3.12519 D220 -0.01158 0.00026 0.00046 0.00000 0.00046 -0.01112 D221 3.12770 0.00019 0.00056 0.00000 0.00056 3.12826 D222 3.12787 0.00033 0.00019 0.00000 0.00018 3.12805 D223 -0.01604 0.00026 0.00029 0.00000 0.00028 -0.01575 Item Value Threshold Converged? Maximum Force 0.145955 0.000450 NO RMS Force 0.024019 0.000300 NO Maximum Displacement 0.630442 0.001800 NO RMS Displacement 0.102977 0.001200 NO Predicted change in Energy=-5.002355D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.364202 -1.047568 0.199716 2 16 0 -1.340375 -0.459000 -1.617133 3 16 0 -4.017389 -1.443387 -0.391453 4 16 0 -3.457551 -0.226636 1.161883 5 16 0 -1.748794 -0.971555 1.940317 6 7 0 1.641318 0.601892 1.158137 7 7 0 1.600154 -1.068510 2.562802 8 7 0 1.698826 0.161780 -1.259228 9 7 0 1.443260 -1.811902 -2.158525 10 7 0 0.182056 1.969797 -0.379332 11 7 0 -1.870599 2.657286 -0.034818 12 5 0 1.596099 1.312772 -0.207295 13 6 0 1.076732 -0.627386 1.379847 14 6 0 2.414592 0.963323 2.253617 15 1 0 2.914653 1.847604 2.365737 16 6 0 2.397544 -0.075380 3.115964 17 1 0 2.881405 -0.131559 4.013715 18 6 0 1.513777 -2.434432 3.177691 19 6 0 0.983893 -3.441974 2.161926 20 1 0 0.939316 -4.380258 2.607422 21 1 0 0.032987 -3.162496 1.850825 22 1 0 1.619711 -3.475556 1.339301 23 6 0 0.630988 -2.382749 4.426962 24 1 0 0.583682 -3.331077 4.850530 25 1 0 1.041181 -1.716331 5.113293 26 1 0 -0.325063 -2.068416 4.168091 27 6 0 2.946663 -2.833614 3.568202 28 1 0 2.930877 -3.777424 4.003610 29 1 0 3.545237 -2.849991 2.717796 30 1 0 3.328361 -2.144591 4.246048 31 6 0 0.993501 -0.996092 -1.152868 32 6 0 2.495215 0.122936 -2.391513 33 1 0 3.097832 0.877441 -2.726795 34 6 0 2.345911 -1.102945 -2.940182 35 1 0 2.812645 -1.458570 -3.776576 36 6 0 1.083773 -3.232402 -2.474322 37 6 0 0.462689 -3.918146 -1.252562 38 1 0 0.238010 -4.903637 -1.496383 39 1 0 1.137513 -3.899258 -0.461210 40 1 0 -0.408501 -3.423030 -0.977038 41 6 0 0.095073 -3.252099 -3.654970 42 1 0 -0.145051 -4.238563 -3.879279 43 1 0 -0.768877 -2.736466 -3.400274 44 1 0 0.537244 -2.802971 -4.483237 45 6 0 2.371062 -3.960183 -2.868214 46 1 0 2.146520 -4.950366 -3.091826 47 1 0 2.789901 -3.502353 -3.701534 48 1 0 3.046046 -3.924955 -2.077618 49 6 0 -0.790175 2.096934 0.525830 50 1 0 -0.733768 1.774139 1.494306 51 6 0 -0.298875 2.499474 -1.558431 52 1 0 0.214707 2.527009 -2.442721 53 6 0 -1.571744 2.928820 -1.355846 54 1 0 -2.195791 3.360667 -2.040424 55 6 0 -3.196192 2.921258 0.606018 56 6 0 -3.115307 2.520914 2.072791 57 1 0 -4.033906 2.695467 2.525302 58 1 0 -2.877632 1.511343 2.145724 59 1 0 -2.379901 3.083565 2.547291 60 6 0 -3.493841 4.423362 0.477597 61 1 0 -4.412675 4.628421 0.917582 62 1 0 -2.747315 4.965333 0.957900 63 1 0 -3.521654 4.687709 -0.528150 64 6 0 -4.228869 2.070832 -0.138391 65 1 0 -5.167071 2.225278 0.282509 66 1 0 -4.246616 2.339700 -1.142630 67 1 0 -3.972419 1.067012 -0.052127 68 6 0 2.791401 2.377480 -0.368698 69 6 0 4.124483 1.913318 -0.390512 70 1 0 4.306188 0.906964 -0.309116 71 6 0 5.195320 2.789338 -0.521670 72 1 0 6.150353 2.417929 -0.541776 73 6 0 4.983232 4.149901 -0.624651 74 1 0 5.774213 4.791570 -0.736554 75 6 0 3.679734 4.644543 -0.578018 76 1 0 3.509130 5.652880 -0.643209 77 6 0 2.603697 3.760699 -0.444841 78 1 0 1.652277 4.140613 -0.400163 79 16 0 -3.242598 -0.585766 -2.301220 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0877862 0.0760182 0.0654051 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7564.1451828113 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 189328 LenP2D= 364799. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 5.60D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.997881 -0.009288 0.004000 -0.064282 Ang= -7.46 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 67630512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 4411. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2746 1210. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 4411. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2746 1210. EnCoef did 6 forward-backward iterations Error on total polarization charges = 0.02327 SCF Done: E(RMN15L) = -4904.10421636 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0027 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 189328 LenP2D= 364799. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.012245470 0.014146146 0.015720258 2 16 0.020128118 -0.008805342 -0.015439669 3 16 0.002737122 -0.009866679 -0.012824393 4 16 -0.004686044 -0.034276708 0.051403895 5 16 0.001832701 -0.001909574 0.012082225 6 7 -0.009334014 0.004895690 0.003129375 7 7 -0.003009927 -0.005336649 0.001416570 8 7 0.003718649 0.000301022 -0.007521792 9 7 -0.002009351 0.001479490 0.002257399 10 7 0.004767351 0.005457642 -0.011516005 11 7 -0.002347071 0.001451771 -0.004577222 12 5 -0.001448327 -0.005393140 -0.000373354 13 6 -0.001659452 0.003326317 0.002014834 14 6 -0.014935282 -0.043907326 0.022613915 15 1 0.021759945 0.041776059 -0.027494855 16 6 0.013317054 -0.030435504 -0.030558604 17 1 -0.019040514 0.035450448 0.035855041 18 6 0.002072070 0.000826163 0.001616235 19 6 -0.008003244 0.044509442 -0.009782251 20 1 -0.018547560 -0.012879399 0.040304954 21 1 -0.018179747 -0.027499421 -0.033581546 22 1 0.042615626 -0.005287908 0.001412659 23 6 0.043547973 -0.007029495 -0.004446327 24 1 -0.018102055 -0.014530676 0.039920115 25 1 -0.008626486 0.045732952 -0.003306184 26 1 -0.022092517 -0.021505816 -0.034840238 27 6 -0.019704616 -0.020829606 -0.035048846 28 1 -0.017499657 -0.014057983 0.040132252 29 1 0.045985078 -0.007632759 0.000024432 30 1 -0.007035210 0.044751306 0.000284114 31 6 0.004258956 0.003510796 0.017081390 32 6 -0.034549156 -0.028894169 0.021650599 33 1 0.032496691 0.034914643 -0.025226541 34 6 -0.038607475 0.019034628 -0.010742004 35 1 0.043600556 -0.028013021 0.012398713 36 6 -0.005889872 -0.004121983 -0.003768717 37 6 0.041559180 0.005714886 -0.023861506 38 1 -0.000993970 -0.038136731 0.025813941 39 1 -0.003615894 0.032615585 0.024887781 40 1 -0.037010034 -0.001195497 -0.030580739 41 6 -0.003819714 0.039516830 0.024852918 42 1 -0.002299106 -0.037945437 0.026726576 43 1 -0.034311770 -0.000876348 -0.033565362 44 1 0.041696383 -0.000727367 -0.021373049 45 6 -0.031316107 0.002240259 -0.030457702 46 1 -0.003091793 -0.037361348 0.026136231 47 1 0.042211690 -0.002365901 -0.016695572 48 1 -0.002646402 0.037899380 0.027398490 49 6 0.032004679 -0.023193079 -0.030014980 50 1 -0.034733589 0.021693288 0.034632056 51 6 -0.045398445 0.012283228 0.001638164 52 1 0.054322315 -0.008257124 0.001193550 53 6 0.000733828 0.025962680 0.044905405 54 1 -0.003765282 -0.025590237 -0.047566300 55 6 -0.000832304 -0.000614711 -0.000652064 56 6 0.031130852 -0.008855878 -0.025136700 57 1 -0.041958677 -0.006243643 -0.017807114 58 1 -0.003099782 -0.002361537 0.034096719 59 1 0.006933045 0.047014065 0.002316887 60 6 0.004229505 -0.020658614 0.042802959 61 1 -0.041477851 -0.005730862 -0.019082970 62 1 0.009231017 0.045676719 0.003166841 63 1 0.030511717 -0.019353057 -0.029119486 64 6 0.012272047 0.040154291 -0.019610875 65 1 -0.042453832 -0.007095150 -0.019135370 66 1 0.031363318 -0.020839398 -0.029921634 67 1 0.011503212 -0.018142700 0.006889051 68 6 0.002657727 -0.000108044 0.005495123 69 6 -0.004969238 0.019168148 -0.048213458 70 1 -0.000225329 -0.025905659 0.051579368 71 6 -0.028683185 -0.017168202 -0.021500169 72 1 0.036215625 0.015721137 0.040796946 73 6 -0.033950700 -0.031093400 -0.004990464 74 1 0.036968508 0.041408297 -0.009970333 75 6 -0.000119171 -0.023122768 0.045018701 76 1 -0.000237562 0.025950276 -0.050107446 77 6 0.031574206 0.012940254 0.032080403 78 1 -0.036427092 -0.014672952 -0.041664711 79 16 -0.039457805 0.002304966 0.018329470 ------------------------------------------------------------------- Cartesian Forces: Max 0.054322315 RMS 0.024878971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.175228932 RMS 0.034911190 Search for a local minimum. Step number 5 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00009 0.00227 0.00230 0.00306 0.00333 Eigenvalues --- 0.00342 0.00389 0.00399 0.00444 0.00448 Eigenvalues --- 0.00454 0.00462 0.00470 0.00533 0.00593 Eigenvalues --- 0.01021 0.01174 0.01241 0.01335 0.01368 Eigenvalues --- 0.01449 0.01487 0.01529 0.01660 0.01949 Eigenvalues --- 0.02147 0.02151 0.02199 0.02206 0.02214 Eigenvalues --- 0.02245 0.02266 0.02276 0.02280 0.02282 Eigenvalues --- 0.02310 0.02351 0.02479 0.02494 0.02515 Eigenvalues --- 0.02544 0.02549 0.02595 0.02606 0.02954 Eigenvalues --- 0.03048 0.03694 0.04360 0.04377 0.04643 Eigenvalues --- 0.04729 0.04931 0.05220 0.05231 0.05566 Eigenvalues --- 0.05666 0.05672 0.05701 0.05735 0.05768 Eigenvalues --- 0.05787 0.05789 0.05795 0.05814 0.05814 Eigenvalues --- 0.05820 0.05843 0.05846 0.05859 0.05866 Eigenvalues --- 0.05872 0.05874 0.05901 0.05902 0.05910 Eigenvalues --- 0.05944 0.05948 0.05974 0.08170 0.08860 Eigenvalues --- 0.11432 0.12595 0.12706 0.14760 0.14970 Eigenvalues --- 0.14990 0.15211 0.15216 0.15295 0.15421 Eigenvalues --- 0.15976 0.15984 0.15992 0.15994 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.16045 0.17388 Eigenvalues --- 0.17924 0.18558 0.20553 0.21173 0.21994 Eigenvalues --- 0.21999 0.22088 0.22723 0.22831 0.22920 Eigenvalues --- 0.23133 0.23480 0.23521 0.23545 0.23790 Eigenvalues --- 0.24376 0.24750 0.24783 0.24979 0.24980 Eigenvalues --- 0.24997 0.25250 0.26002 0.26318 0.27735 Eigenvalues --- 0.28518 0.28991 0.29174 0.29241 0.29638 Eigenvalues --- 0.29990 0.30083 0.30147 0.30602 0.31051 Eigenvalues --- 0.31552 0.32217 0.32537 0.32949 0.32998 Eigenvalues --- 0.40485 0.42070 0.42469 0.43808 0.44273 Eigenvalues --- 0.44298 0.45417 0.46626 0.46919 0.47995 Eigenvalues --- 0.48237 0.49043 0.49245 0.50093 0.50847 Eigenvalues --- 0.51263 0.51268 0.51280 0.51290 0.51309 Eigenvalues --- 0.51324 0.51331 0.51335 0.51338 0.51350 Eigenvalues --- 0.51362 0.51371 0.51382 0.51392 0.51398 Eigenvalues --- 0.51401 0.51424 0.51441 0.51442 0.51457 Eigenvalues --- 0.51467 0.51471 0.51475 0.51477 0.51486 Eigenvalues --- 0.51504 0.51536 0.53522 0.55065 0.56033 Eigenvalues --- 0.56465 0.57068 0.57585 0.57605 0.57621 Eigenvalues --- 0.57638 0.57653 0.57671 0.57699 0.57722 Eigenvalues --- 0.57733 0.57754 0.57807 0.58055 2.79512 Eigenvalues --- 2135.46798 RFO step: Lambda=-5.30543451D-01 EMin= 8.99608726D-05 Quartic linear search produced a step of -0.12187. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.290 Iteration 1 RMS(Cart)= 0.10652031 RMS(Int)= 0.00167293 Iteration 2 RMS(Cart)= 0.00578791 RMS(Int)= 0.00004480 Iteration 3 RMS(Cart)= 0.00001593 RMS(Int)= 0.00004422 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05313 -0.00431 -0.00359 0.00739 0.00380 4.05693 R2 4.20546 -0.00783 -0.00009 -0.00715 -0.00724 4.19823 R3 3.60812 0.00784 -0.00139 0.00422 0.00282 3.61094 R4 3.62290 0.00843 -0.00196 0.00540 0.00338 3.62628 R5 3.82757 0.00530 -0.00038 0.01242 0.01205 3.83961 R6 3.87590 0.00944 -0.00028 0.01360 0.01333 3.88923 R7 3.81739 -0.01116 0.00076 0.00366 0.00442 3.82182 R8 2.91030 0.03806 0.00018 0.00717 0.00739 2.91769 R9 2.59040 0.04761 0.00018 0.00507 0.00525 2.59565 R10 2.62438 -0.00028 0.00005 0.00021 0.00026 2.62464 R11 2.58274 0.01178 -0.00021 0.00264 0.00243 2.58517 R12 2.62402 -0.00121 -0.00065 0.00354 0.00288 2.62690 R13 2.83540 0.00220 -0.00013 0.00088 0.00075 2.83615 R14 2.95299 0.02552 0.00016 0.00392 0.00414 2.95714 R15 2.56993 0.04150 -0.00036 0.00691 0.00657 2.57650 R16 2.61699 0.00475 -0.00005 0.00140 0.00137 2.61836 R17 2.59049 0.00467 -0.00040 0.00203 0.00163 2.59212 R18 2.62419 -0.00533 -0.00030 0.00097 0.00065 2.62485 R19 2.83256 0.00132 -0.00034 0.00178 0.00145 2.83401 R20 2.96440 0.04926 -0.00017 0.00820 0.00803 2.97243 R21 2.52172 0.04145 -0.00041 0.00680 0.00639 2.52810 R22 2.60626 0.00313 -0.00002 0.00000 -0.00001 2.60625 R23 2.53226 0.07093 -0.00055 0.01029 0.00974 2.54200 R24 2.61039 -0.02055 -0.00032 0.00022 -0.00010 2.61029 R25 2.82673 0.01867 -0.00010 0.00340 0.00330 2.83004 R26 3.04029 0.00441 -0.00030 0.00344 0.00313 3.04342 R27 1.93139 0.05402 -0.00510 0.03905 0.03395 1.96535 R28 2.55137 -0.00006 -0.00101 0.00625 0.00524 2.55660 R29 1.93015 0.05350 -0.00507 0.03882 0.03374 1.96389 R30 2.88312 0.00055 -0.00057 0.00315 0.00259 2.88571 R31 2.89237 0.00565 -0.00053 0.00398 0.00345 2.89582 R32 2.90613 0.00589 -0.00041 0.00352 0.00311 2.90924 R33 1.96462 0.04618 -0.00428 0.03312 0.02884 1.99346 R34 1.96305 0.04688 -0.00424 0.03302 0.02878 1.99183 R35 1.96577 0.04294 -0.00427 0.03260 0.02833 1.99411 R36 1.96475 0.04617 -0.00428 0.03315 0.02887 1.99361 R37 1.96697 0.04662 -0.00432 0.03342 0.02911 1.99608 R38 1.96373 0.04649 -0.00429 0.03336 0.02907 1.99280 R39 1.96441 0.04598 -0.00426 0.03300 0.02874 1.99315 R40 1.96545 0.04659 -0.00431 0.03338 0.02907 1.99452 R41 1.96379 0.04499 -0.00423 0.03258 0.02835 1.99214 R42 1.93163 0.05350 -0.00507 0.03881 0.03374 1.96537 R43 2.55366 0.00193 -0.00115 0.00744 0.00628 2.55994 R44 1.93073 0.05296 -0.00502 0.03840 0.03338 1.96411 R45 2.89609 -0.00168 -0.00034 0.00126 0.00092 2.89700 R46 2.91033 0.00210 -0.00037 0.00228 0.00190 2.91223 R47 2.89192 0.00812 -0.00056 0.00496 0.00440 2.89632 R48 1.96488 0.04604 -0.00427 0.03304 0.02878 1.99365 R49 1.96566 0.04116 -0.00426 0.03230 0.02804 1.99370 R50 1.96388 0.04796 -0.00428 0.03346 0.02918 1.99306 R51 1.96485 0.04645 -0.00433 0.03346 0.02913 1.99398 R52 1.96127 0.04801 -0.00418 0.03314 0.02895 1.99023 R53 1.96682 0.04683 -0.00435 0.03366 0.02931 1.99613 R54 1.96466 0.04570 -0.00423 0.03277 0.02854 1.99320 R55 1.96337 0.04511 -0.00425 0.03273 0.02848 1.99184 R56 1.96558 0.04680 -0.00434 0.03356 0.02922 1.99480 R57 1.93208 0.05363 -0.00511 0.03904 0.03393 1.96601 R58 1.93316 0.05431 -0.00513 0.03931 0.03418 1.96733 R59 2.56723 -0.02499 -0.00085 0.00305 0.00220 2.56943 R60 1.93138 0.05352 -0.00505 0.03870 0.03364 1.96503 R61 2.87725 0.01381 -0.00067 0.00604 0.00538 2.88263 R62 2.90392 0.00198 -0.00028 0.00193 0.00165 2.90557 R63 2.89307 0.00723 -0.00049 0.00411 0.00362 2.89669 R64 1.96300 0.04600 -0.00424 0.03287 0.02863 1.99164 R65 1.96481 0.03186 -0.00431 0.03145 0.02713 1.99194 R66 1.96618 0.04747 -0.00431 0.03351 0.02919 1.99537 R67 1.96376 0.04601 -0.00427 0.03305 0.02877 1.99253 R68 1.96543 0.04669 -0.00429 0.03325 0.02896 1.99439 R69 1.96584 0.04632 -0.00430 0.03326 0.02896 1.99480 R70 1.96498 0.04710 -0.00426 0.03311 0.02885 1.99384 R71 1.96486 0.04800 -0.00434 0.03376 0.02942 1.99428 R72 1.96465 0.01396 -0.00424 0.02938 0.02514 1.98979 R73 2.66781 0.00337 -0.00036 0.00263 0.00227 2.67008 R74 2.64178 0.01037 -0.00112 0.00838 0.00727 2.64905 R75 1.93860 0.05772 -0.00539 0.04144 0.03604 1.97464 R76 2.62618 0.00956 -0.00097 0.00742 0.00645 2.63262 R77 1.93680 0.05677 -0.00532 0.04082 0.03551 1.97230 R78 2.60941 0.02107 -0.00213 0.01634 0.01421 2.62362 R79 1.93631 0.05640 -0.00528 0.04057 0.03529 1.97160 R80 2.63612 0.00613 -0.00063 0.00475 0.00411 2.64023 R81 1.93649 0.05643 -0.00528 0.04057 0.03529 1.97178 R82 2.64344 0.00584 -0.00063 0.00475 0.00413 2.64756 R83 1.93780 0.05724 -0.00533 0.04095 0.03562 1.97343 A1 1.94980 -0.03739 -0.00070 -0.03249 -0.03331 1.91650 A2 2.50927 0.04125 0.00289 0.01616 0.01917 2.52844 A3 1.28421 0.09068 -0.00325 0.03013 0.02682 1.31103 A4 1.54939 0.05411 0.00129 0.02768 0.02891 1.57830 A5 1.46631 -0.05913 0.00336 -0.01360 -0.01029 1.45602 A6 2.34111 -0.16493 -0.00284 -0.06356 -0.06639 2.27472 A7 1.87965 0.04746 0.00486 -0.01814 -0.01328 1.86638 A8 1.81057 0.01007 0.00421 -0.03936 -0.03515 1.77542 A9 2.14748 0.01556 0.00114 0.00144 0.00268 2.15017 A10 2.20879 -0.02054 -0.00073 -0.00461 -0.00546 2.20334 A11 1.91255 -0.00166 -0.00059 0.00179 0.00117 1.91372 A12 1.91122 0.01375 0.00010 0.00190 0.00200 1.91322 A13 2.24783 0.00096 -0.00025 0.00039 0.00014 2.24797 A14 2.11871 -0.01511 0.00027 -0.00234 -0.00206 2.11665 A15 2.14167 0.04861 0.00063 0.00744 0.00819 2.14987 A16 2.22542 -0.04016 -0.00056 -0.00667 -0.00734 2.21808 A17 1.91593 -0.00893 -0.00010 -0.00087 -0.00099 1.91493 A18 1.89903 0.01408 0.00009 0.00250 0.00260 1.90163 A19 2.26511 -0.00824 -0.00050 -0.00125 -0.00175 2.26336 A20 2.11896 -0.00577 0.00039 -0.00124 -0.00085 2.11811 A21 2.24242 0.17508 0.00053 0.02189 0.02241 2.26483 A22 2.17602 -0.15797 -0.00011 -0.02229 -0.02242 2.15360 A23 1.86425 -0.01551 -0.00037 0.00069 0.00031 1.86456 A24 1.88376 0.00011 0.00012 -0.00033 -0.00021 1.88355 A25 2.22567 0.08180 0.00007 0.01188 0.01195 2.23763 A26 2.17333 -0.08137 -0.00017 -0.01145 -0.01163 2.16171 A27 1.82856 -0.07604 0.00215 -0.01327 -0.01123 1.81733 A28 1.89339 0.13564 0.00153 0.02234 0.02388 1.91727 A29 1.95261 0.00743 -0.00122 0.00091 -0.00025 1.95236 A30 1.86913 0.07844 -0.00009 0.01512 0.01505 1.88418 A31 1.95095 0.02399 -0.00078 0.00209 0.00128 1.95224 A32 1.96225 -0.15675 -0.00129 -0.02506 -0.02629 1.93595 A33 1.99129 0.08771 0.00011 0.01542 0.01559 2.00688 A34 2.42336 -0.06173 -0.00014 -0.01230 -0.01253 2.41083 A35 1.84595 -0.01903 0.00007 -0.00196 -0.00188 1.84407 A36 2.19461 -0.01081 0.00006 -0.00401 -0.00396 2.19066 A37 1.87190 0.00778 0.00049 -0.00000 0.00051 1.87241 A38 2.21648 0.00306 -0.00054 0.00401 0.00346 2.21994 A39 1.87869 -0.00038 0.00002 -0.00169 -0.00168 1.87701 A40 2.19302 -0.00612 0.00031 -0.00284 -0.00253 2.19050 A41 2.21147 0.00646 -0.00033 0.00452 0.00419 2.21566 A42 1.92659 0.00055 -0.00003 0.00007 0.00003 1.92663 A43 1.91448 -0.00278 -0.00025 -0.00102 -0.00127 1.91320 A44 1.86160 0.00332 0.00059 0.00120 0.00179 1.86340 A45 1.94485 0.00156 -0.00049 0.00108 0.00059 1.94545 A46 1.89784 -0.00274 -0.00008 -0.00108 -0.00116 1.89669 A47 1.91655 0.00016 0.00031 -0.00025 0.00006 1.91661 A48 1.90245 -0.00289 0.00031 -0.00209 -0.00178 1.90067 A49 1.91733 0.00674 -0.00012 0.00344 0.00332 1.92065 A50 1.91297 -0.00256 -0.00013 -0.00015 -0.00028 1.91269 A51 1.90911 -0.00133 0.00008 -0.00064 -0.00055 1.90855 A52 1.91340 0.00100 -0.00018 0.00041 0.00024 1.91364 A53 1.90854 -0.00095 0.00003 -0.00097 -0.00095 1.90759 A54 1.90494 -0.00051 0.00025 -0.00056 -0.00031 1.90463 A55 1.90976 0.00207 0.00006 0.00101 0.00107 1.91084 A56 1.91508 0.00204 -0.00013 0.00110 0.00097 1.91606 A57 1.91058 -0.00121 -0.00006 -0.00051 -0.00057 1.91002 A58 1.91297 -0.00093 -0.00009 -0.00035 -0.00044 1.91252 A59 1.91045 -0.00146 -0.00003 -0.00069 -0.00073 1.90973 A60 1.90486 -0.00223 0.00020 -0.00150 -0.00130 1.90356 A61 1.90995 0.00147 0.00008 0.00066 0.00074 1.91069 A62 1.91321 0.00643 0.00003 0.00321 0.00324 1.91645 A63 1.91443 -0.00053 -0.00019 -0.00003 -0.00022 1.91422 A64 1.91172 -0.00284 -0.00013 -0.00124 -0.00137 1.91035 A65 1.90963 -0.00228 0.00001 -0.00109 -0.00108 1.90854 A66 2.03234 0.06389 0.00079 0.01043 0.01125 2.04359 A67 2.39491 -0.05010 -0.00084 -0.00930 -0.01019 2.38472 A68 1.85371 -0.01104 -0.00003 -0.00069 -0.00070 1.85301 A69 2.19754 -0.01176 0.00023 -0.00448 -0.00425 2.19329 A70 1.86908 0.01041 0.00020 0.00108 0.00131 1.87039 A71 2.21626 0.00159 -0.00041 0.00341 0.00298 2.21924 A72 1.88222 -0.00303 0.00004 -0.00189 -0.00185 1.88036 A73 2.18957 -0.00424 0.00034 -0.00259 -0.00225 2.18732 A74 2.21138 0.00719 -0.00038 0.00447 0.00409 2.21547 A75 1.93187 0.00064 0.00008 -0.00052 -0.00043 1.93144 A76 1.90456 -0.00251 -0.00068 0.00046 -0.00022 1.90434 A77 1.87882 0.00268 0.00076 0.00038 0.00114 1.87995 A78 1.92331 0.00043 -0.00035 0.00061 0.00026 1.92357 A79 1.91060 -0.00195 -0.00022 -0.00027 -0.00050 1.91010 A80 1.91412 0.00076 0.00044 -0.00066 -0.00023 1.91390 A81 1.90152 -0.00311 0.00033 -0.00213 -0.00180 1.89972 A82 1.91289 0.00062 -0.00008 0.00083 0.00075 1.91364 A83 1.91549 0.00387 -0.00007 0.00217 0.00210 1.91759 A84 1.91325 0.00011 -0.00019 0.00016 -0.00003 1.91322 A85 1.90983 -0.00050 0.00006 -0.00026 -0.00019 1.90964 A86 1.91081 -0.00100 -0.00005 -0.00078 -0.00084 1.90997 A87 1.90263 -0.00083 0.00031 -0.00099 -0.00069 1.90195 A88 1.91763 0.00063 -0.00031 0.00092 0.00062 1.91825 A89 1.90902 0.00213 0.00007 0.00089 0.00096 1.90998 A90 1.90928 0.00020 0.00013 0.00006 0.00019 1.90947 A91 1.91329 -0.00112 -0.00011 -0.00037 -0.00048 1.91281 A92 1.91193 -0.00102 -0.00010 -0.00051 -0.00060 1.91133 A93 1.90353 -0.00230 0.00020 -0.00154 -0.00134 1.90219 A94 1.91345 0.00664 0.00004 0.00329 0.00333 1.91677 A95 1.91148 0.00194 0.00003 0.00097 0.00100 1.91247 A96 1.91160 -0.00304 -0.00013 -0.00133 -0.00145 1.91015 A97 1.91335 -0.00067 -0.00017 -0.00013 -0.00030 1.91305 A98 1.91040 -0.00256 0.00003 -0.00126 -0.00124 1.90916 A99 1.92141 -0.02061 0.00013 -0.00286 -0.00274 1.91866 A100 2.18005 0.01032 -0.00008 0.00117 0.00106 2.18110 A101 2.18074 0.01309 0.00004 0.00219 0.00221 2.18295 A102 2.18253 -0.02333 0.00013 -0.00533 -0.00521 2.17733 A103 1.89717 0.02946 0.00033 0.00141 0.00174 1.89891 A104 2.20283 -0.00484 -0.00041 0.00412 0.00371 2.20655 A105 1.85792 0.00775 -0.00019 0.00130 0.00110 1.85902 A106 2.20373 -0.01180 0.00036 -0.00511 -0.00475 2.19898 A107 2.22150 0.00427 -0.00017 0.00385 0.00368 2.22518 A108 1.89572 -0.00436 0.00038 -0.00004 0.00034 1.89605 A109 1.88425 0.00111 -0.00015 -0.00063 -0.00078 1.88347 A110 1.86651 0.00807 0.00034 0.00143 0.00176 1.86827 A111 1.92604 -0.01024 -0.00030 -0.00163 -0.00192 1.92412 A112 1.93713 0.03633 0.00027 0.00559 0.00586 1.94299 A113 1.95164 -0.03067 -0.00051 -0.00469 -0.00520 1.94644 A114 1.90550 -0.00344 0.00014 -0.00173 -0.00159 1.90392 A115 1.91243 0.01674 0.00002 0.00400 0.00402 1.91645 A116 1.91208 -0.00086 -0.00006 0.00108 0.00102 1.91310 A117 1.91214 -0.00403 -0.00004 -0.00096 -0.00100 1.91113 A118 1.91294 -0.00103 -0.00015 -0.00060 -0.00075 1.91219 A119 1.90871 -0.00735 0.00008 -0.00178 -0.00170 1.90702 A120 1.90580 -0.00144 0.00021 -0.00107 -0.00086 1.90494 A121 1.90895 0.00162 0.00011 0.00080 0.00091 1.90986 A122 1.91173 0.00340 0.00001 0.00176 0.00177 1.91350 A123 1.91378 -0.00048 -0.00014 -0.00009 -0.00023 1.91354 A124 1.91300 -0.00159 -0.00013 -0.00066 -0.00079 1.91221 A125 1.91054 -0.00149 -0.00005 -0.00074 -0.00080 1.90975 A126 1.90634 -0.00233 0.00012 -0.00092 -0.00080 1.90554 A127 1.91506 -0.00324 -0.00015 0.00049 0.00034 1.91539 A128 1.90669 0.01745 0.00024 0.00289 0.00313 1.90982 A129 1.91468 -0.00100 -0.00024 -0.00064 -0.00087 1.91380 A130 1.90963 -0.00172 0.00004 -0.00012 -0.00008 1.90955 A131 1.91137 -0.00906 -0.00001 -0.00168 -0.00170 1.90967 A132 2.07776 -0.00037 0.00021 -0.00111 -0.00090 2.07686 A133 2.16579 -0.00290 0.00023 -0.00138 -0.00115 2.16465 A134 2.03897 0.00325 -0.00045 0.00249 0.00204 2.04101 A135 2.08124 -0.00012 -0.00012 0.00008 -0.00003 2.08120 A136 2.11977 -0.00015 0.00024 -0.00048 -0.00024 2.11953 A137 2.08217 0.00027 -0.00012 0.00040 0.00028 2.08245 A138 2.08453 0.00165 0.00007 0.00078 0.00085 2.08538 A139 2.10574 -0.00321 0.00015 -0.00194 -0.00179 2.10394 A140 2.09292 0.00156 -0.00022 0.00116 0.00095 2.09386 A141 2.10205 0.00002 -0.00012 0.00027 0.00015 2.10220 A142 2.08336 0.00009 -0.00002 -0.00008 -0.00009 2.08326 A143 2.09778 -0.00010 0.00014 -0.00019 -0.00006 2.09772 A144 2.09711 0.00007 -0.00010 0.00019 0.00009 2.09720 A145 2.09201 0.00033 0.00006 0.00004 0.00010 2.09211 A146 2.09406 -0.00040 0.00003 -0.00022 -0.00019 2.09387 A147 2.12595 -0.00030 0.00001 -0.00001 0.00000 2.12595 A148 2.08149 0.00086 -0.00010 0.00061 0.00052 2.08200 A149 2.07575 -0.00056 0.00009 -0.00060 -0.00052 2.07523 A150 3.23401 0.05329 -0.00396 -0.00236 -0.00649 3.22752 A151 3.04414 0.08657 0.00226 0.02569 0.02781 3.07195 D1 -0.52887 0.06496 0.00430 0.02529 0.02941 -0.49946 D2 -2.62857 -0.03328 -0.00098 0.00549 0.00474 -2.62383 D3 2.71018 -0.02161 0.00205 -0.00040 0.00160 2.71178 D4 -0.06630 0.04924 0.00107 0.02225 0.02352 -0.04278 D5 2.53967 0.11741 0.00524 0.04256 0.04760 2.58727 D6 0.23320 -0.06378 0.00084 -0.02019 -0.01920 0.21400 D7 3.10545 -0.01871 0.00107 -0.01242 -0.01123 3.09422 D8 -1.97729 -0.12248 -0.00305 -0.01915 -0.02243 -1.99972 D9 0.89496 -0.07742 -0.00281 -0.01139 -0.01446 0.88050 D10 1.13009 -0.03312 -0.00346 -0.00195 -0.00535 1.12474 D11 -2.28085 0.01194 -0.00322 0.00581 0.00263 -2.27822 D12 1.64311 0.09154 0.00660 0.01620 0.02286 1.66597 D13 -1.41464 0.03906 0.00793 0.00758 0.01559 -1.39905 D14 -0.99618 0.05939 0.00310 0.00721 0.01025 -0.98593 D15 2.22926 0.00691 0.00443 -0.00141 0.00298 2.23224 D16 0.98066 -0.02028 -0.00103 -0.00464 -0.00567 0.97500 D17 -0.61177 0.03998 0.00402 0.00597 0.00996 -0.60181 D18 1.37997 0.15220 0.00568 0.02661 0.03221 1.41218 D19 -2.72869 0.05472 0.00429 0.01130 0.01557 -2.71312 D20 2.32929 -0.00590 0.00275 -0.00339 -0.00067 2.32862 D21 -1.96215 0.10633 0.00442 0.01724 0.02158 -1.94057 D22 0.21238 0.00885 0.00303 0.00194 0.00493 0.21731 D23 -0.44369 -0.01526 0.00015 -0.00518 -0.00506 -0.44875 D24 2.88088 -0.03339 0.00003 -0.00789 -0.00795 2.87293 D25 2.86856 0.02616 0.00128 0.00346 0.00476 2.87332 D26 -0.09006 0.00803 0.00116 0.00076 0.00188 -0.08819 D27 0.22438 0.02552 0.00058 0.00555 0.00612 0.23051 D28 -2.89747 0.02341 -0.00047 0.00596 0.00552 -2.89194 D29 -3.09537 -0.01319 -0.00036 -0.00269 -0.00304 -3.09842 D30 0.06596 -0.01530 -0.00140 -0.00228 -0.00364 0.06232 D31 -2.80554 -0.05108 -0.00069 -0.00825 -0.00886 -2.81440 D32 0.08088 0.00313 -0.00046 0.00103 0.00060 0.08148 D33 0.44837 -0.04608 -0.00199 -0.00764 -0.00957 0.43880 D34 -2.94839 0.00813 -0.00176 0.00164 -0.00011 -2.94851 D35 -0.04205 -0.01375 -0.00039 -0.00259 -0.00297 -0.04502 D36 3.10170 0.00171 -0.00042 0.00042 -0.00002 3.10169 D37 2.99703 -0.01728 0.00076 -0.00297 -0.00218 2.99484 D38 -0.14241 -0.00183 0.00073 0.00004 0.00077 -0.14164 D39 0.21142 -0.00168 0.00133 -0.00010 0.00124 0.21266 D40 -1.93817 -0.00214 0.00214 -0.00081 0.00134 -1.93684 D41 2.27032 -0.00273 0.00156 -0.00065 0.00092 2.27124 D42 -2.80609 0.00208 -0.00010 0.00032 0.00021 -2.80588 D43 1.32750 0.00163 0.00071 -0.00039 0.00030 1.32781 D44 -0.74719 0.00104 0.00013 -0.00023 -0.00011 -0.74730 D45 0.76867 -0.02262 -0.00385 -0.00331 -0.00717 0.76150 D46 -1.24007 -0.17523 -0.00657 -0.02906 -0.03560 -1.27567 D47 2.88668 -0.04816 -0.00441 -0.00939 -0.01379 2.87289 D48 -2.35154 0.00894 -0.00259 0.00307 0.00048 -2.35105 D49 1.92290 -0.14367 -0.00531 -0.02267 -0.02794 1.89496 D50 -0.23353 -0.01661 -0.00316 -0.00301 -0.00613 -0.23966 D51 0.17133 -0.02467 -0.00035 -0.00180 -0.00214 0.16919 D52 -3.02953 0.00937 -0.00135 0.00370 0.00241 -3.02712 D53 -2.98829 -0.05177 -0.00142 -0.00727 -0.00872 -2.99701 D54 0.09404 -0.01773 -0.00242 -0.00177 -0.00417 0.08987 D55 -0.06307 -0.01538 -0.00033 -0.00356 -0.00387 -0.06694 D56 3.05346 -0.00546 0.00105 -0.00290 -0.00186 3.05160 D57 3.09764 0.01218 0.00078 0.00205 0.00283 3.10047 D58 -0.06901 0.02209 0.00216 0.00271 0.00484 -0.06418 D59 2.97987 0.05719 0.00056 0.00852 0.00901 2.98887 D60 -0.08356 0.00554 0.00176 0.00006 0.00181 -0.08175 D61 -0.14790 0.05083 0.00179 0.00765 0.00939 -0.13851 D62 3.07186 -0.00082 0.00299 -0.00080 0.00220 3.07406 D63 0.04264 0.00848 -0.00046 0.00161 0.00114 0.04378 D64 -3.10530 -0.00321 -0.00011 -0.00047 -0.00056 -3.10587 D65 -3.11141 0.01416 -0.00158 0.00238 0.00078 -3.11062 D66 0.02384 0.00247 -0.00123 0.00031 -0.00092 0.02292 D67 -0.34091 0.00566 -0.00142 0.00133 -0.00010 -0.34102 D68 1.77855 0.00496 -0.00225 0.00205 -0.00020 1.77835 D69 -2.42840 0.00602 -0.00167 0.00173 0.00006 -2.42835 D70 2.81602 -0.00152 -0.00005 0.00034 0.00030 2.81632 D71 -1.34770 -0.00222 -0.00087 0.00107 0.00020 -1.34751 D72 0.72853 -0.00116 -0.00029 0.00075 0.00046 0.72899 D73 0.15697 0.03863 -0.00084 0.00798 0.00691 0.16388 D74 2.12189 0.05324 0.00234 0.01060 0.01314 2.13503 D75 -2.01183 0.03795 0.00050 0.00775 0.00827 -2.00356 D76 -2.94630 -0.02274 -0.00407 -0.00295 -0.00724 -2.95354 D77 -0.98139 -0.00812 -0.00088 -0.00033 -0.00101 -0.98240 D78 1.16808 -0.02341 -0.00273 -0.00318 -0.00588 1.16220 D79 -3.08698 -0.09840 -0.00501 -0.01731 -0.02248 -3.10946 D80 0.00885 -0.03302 -0.00232 -0.00569 -0.00814 0.00071 D81 0.02170 -0.04914 -0.00224 -0.00843 -0.01065 0.01105 D82 3.11753 0.01624 0.00046 0.00319 0.00369 3.12122 D83 -0.00792 0.04855 0.00244 0.00830 0.01063 0.00271 D84 3.09700 0.08521 0.00450 0.01426 0.01858 3.11558 D85 -3.11818 -0.00613 -0.00020 -0.00117 -0.00129 -3.11947 D86 -0.01326 0.03054 0.00185 0.00479 0.00666 -0.00660 D87 -0.02185 0.04830 0.00177 0.00881 0.01055 -0.01129 D88 -3.11766 -0.01703 -0.00092 -0.00278 -0.00377 -3.12142 D89 3.08952 0.06613 0.00274 0.01214 0.01490 3.10442 D90 -0.00629 0.00080 0.00005 0.00055 0.00058 -0.00571 D91 0.01292 -0.02751 -0.00057 -0.00550 -0.00606 0.00686 D92 -3.13725 -0.00091 0.00002 -0.00033 -0.00034 -3.13759 D93 -3.09958 -0.04813 -0.00150 -0.00921 -0.01067 -3.11025 D94 0.03344 -0.02153 -0.00091 -0.00403 -0.00495 0.02849 D95 0.05997 -0.00811 -0.00281 -0.00080 -0.00361 0.05636 D96 2.14861 -0.02220 -0.00303 -0.00312 -0.00616 2.14245 D97 -2.03182 -0.05342 -0.00353 -0.00822 -0.01176 -2.04358 D98 -3.11653 0.01443 -0.00169 0.00332 0.00164 -3.11489 D99 -1.02789 0.00035 -0.00191 0.00100 -0.00091 -1.02879 D100 1.07486 -0.03087 -0.00241 -0.00410 -0.00651 1.06836 D101 1.12924 -0.04843 0.00013 -0.00902 -0.00893 1.12030 D102 -1.97197 -0.04819 0.00037 -0.00897 -0.00864 -1.98062 D103 -0.91535 0.02684 -0.00127 0.00575 0.00454 -0.91081 D104 2.26663 0.02709 -0.00103 0.00580 0.00482 2.27145 D105 -3.01827 0.01912 0.00029 0.00243 0.00271 -3.01556 D106 0.16371 0.01937 0.00053 0.00248 0.00300 0.16671 D107 -0.01442 0.01679 0.00106 0.00290 0.00393 -0.01049 D108 3.12498 0.00110 0.00110 -0.00016 0.00091 3.12589 D109 -3.13595 0.01484 -0.00000 0.00343 0.00343 -3.13253 D110 0.00345 -0.00085 0.00003 0.00037 0.00041 0.00386 D111 3.13453 0.00063 0.00038 0.00005 0.00044 3.13497 D112 -1.05707 0.00130 0.00061 0.00007 0.00067 -1.05640 D113 1.04033 0.00272 0.00049 0.00091 0.00140 1.04173 D114 -1.01685 -0.00145 -0.00029 -0.00046 -0.00075 -1.01760 D115 1.07474 -0.00078 -0.00007 -0.00045 -0.00052 1.07422 D116 -3.11105 0.00064 -0.00019 0.00039 0.00021 -3.11084 D117 1.09801 -0.00208 -0.00026 -0.00081 -0.00107 1.09694 D118 -3.09359 -0.00142 -0.00004 -0.00079 -0.00083 -3.09442 D119 -0.99619 -0.00000 -0.00016 0.00005 -0.00011 -0.99629 D120 -3.13313 -0.00057 -0.00045 -0.00001 -0.00046 -3.13359 D121 -1.04279 -0.00111 -0.00033 -0.00037 -0.00069 -1.04348 D122 1.05358 -0.00036 -0.00041 0.00009 -0.00032 1.05326 D123 1.01127 -0.00040 0.00010 -0.00012 -0.00002 1.01125 D124 3.10161 -0.00094 0.00022 -0.00047 -0.00025 3.10136 D125 -1.08521 -0.00019 0.00014 -0.00002 0.00012 -1.08509 D126 -1.09265 0.00192 0.00031 0.00070 0.00100 -1.09164 D127 0.99770 0.00138 0.00043 0.00034 0.00077 0.99847 D128 3.09406 0.00213 0.00035 0.00080 0.00115 3.09521 D129 3.13775 -0.00020 0.00021 -0.00004 0.00018 3.13792 D130 -1.05033 -0.00132 0.00015 -0.00058 -0.00043 -1.05077 D131 1.04399 0.00074 0.00023 0.00046 0.00069 1.04468 D132 -1.06772 0.00084 0.00046 0.00014 0.00060 -1.06713 D133 1.02738 -0.00028 0.00039 -0.00041 -0.00001 1.02737 D134 3.12171 0.00178 0.00047 0.00063 0.00111 3.12281 D135 1.06441 0.00111 -0.00000 0.00063 0.00063 1.06503 D136 -3.12367 -0.00000 -0.00006 0.00008 0.00002 -3.12366 D137 -1.02935 0.00205 0.00001 0.00112 0.00114 -1.02821 D138 0.01540 -0.01754 -0.00101 -0.00248 -0.00347 0.01192 D139 -3.11975 -0.00560 -0.00137 -0.00034 -0.00171 -3.12145 D140 3.13158 -0.00773 0.00040 -0.00197 -0.00156 3.13002 D141 -0.00356 0.00420 0.00004 0.00017 0.00021 -0.00335 D142 -3.12620 -0.00134 -0.00071 0.00041 -0.00030 -3.12650 D143 -1.03280 -0.00273 -0.00080 -0.00019 -0.00098 -1.03379 D144 1.06620 -0.00116 -0.00095 0.00072 -0.00023 1.06597 D145 1.04862 0.00110 0.00031 -0.00022 0.00009 1.04871 D146 -3.14117 -0.00029 0.00023 -0.00082 -0.00059 3.14143 D147 -1.04216 0.00128 0.00007 0.00009 0.00016 -1.04201 D148 -1.05791 0.00113 0.00013 0.00039 0.00052 -1.05739 D149 1.03548 -0.00026 0.00005 -0.00021 -0.00016 1.03532 D150 3.13448 0.00131 -0.00010 0.00070 0.00059 3.13508 D151 3.13091 0.00048 0.00054 -0.00026 0.00028 3.13119 D152 -1.06019 0.00061 0.00070 -0.00023 0.00047 -1.05972 D153 1.03911 0.00107 0.00044 0.00027 0.00071 1.03982 D154 -1.02762 -0.00007 -0.00001 -0.00022 -0.00023 -1.02786 D155 1.06446 0.00005 0.00015 -0.00019 -0.00005 1.06442 D156 -3.11943 0.00052 -0.00011 0.00031 0.00019 -3.11924 D157 1.07680 -0.00174 -0.00024 -0.00060 -0.00083 1.07596 D158 -3.11430 -0.00161 -0.00007 -0.00057 -0.00065 -3.11495 D159 -1.01501 -0.00114 -0.00034 -0.00007 -0.00041 -1.01541 D160 3.14098 0.00027 -0.00006 -0.00051 -0.00057 3.14042 D161 -1.04926 -0.00083 -0.00007 -0.00108 -0.00115 -1.05041 D162 1.04709 0.00132 0.00001 0.00000 0.00001 1.04710 D163 1.04002 -0.00098 -0.00048 0.00005 -0.00043 1.03959 D164 3.13296 -0.00208 -0.00049 -0.00052 -0.00101 3.13195 D165 -1.05388 0.00007 -0.00042 0.00056 0.00015 -1.05373 D166 -1.07210 -0.00075 -0.00018 -0.00011 -0.00029 -1.07239 D167 1.02084 -0.00186 -0.00019 -0.00068 -0.00088 1.01997 D168 3.11719 0.00030 -0.00012 0.00040 0.00029 3.11748 D169 0.00022 -0.00194 -0.00079 0.00042 -0.00038 -0.00015 D170 -3.13268 -0.02879 -0.00139 -0.00477 -0.00616 -3.13884 D171 3.10461 0.03478 0.00130 0.00622 0.00750 3.11211 D172 -0.02829 0.00794 0.00071 0.00103 0.00172 -0.02657 D173 -3.13573 -0.01229 -0.00034 -0.00229 -0.00263 -3.13836 D174 -1.04153 -0.00916 -0.00029 -0.00209 -0.00239 -1.04392 D175 1.05250 -0.00840 -0.00021 -0.00115 -0.00136 1.05114 D176 1.08509 -0.00507 -0.00022 -0.00055 -0.00077 1.08432 D177 -3.10390 -0.00194 -0.00017 -0.00036 -0.00053 -3.10443 D178 -1.00986 -0.00118 -0.00009 0.00059 0.00050 -1.00936 D179 -1.08851 0.01585 0.00046 0.00266 0.00313 -1.08538 D180 1.00569 0.01898 0.00051 0.00286 0.00337 1.00906 D181 3.09972 0.01973 0.00059 0.00380 0.00440 3.10412 D182 3.14156 0.00107 -0.00004 -0.00003 -0.00007 3.14149 D183 -1.04736 0.00059 -0.00002 -0.00030 -0.00032 -1.04769 D184 1.04656 0.00183 -0.00001 0.00036 0.00034 1.04690 D185 -1.07225 -0.00939 0.00017 -0.00138 -0.00122 -1.07347 D186 1.02202 -0.00987 0.00018 -0.00165 -0.00147 1.02054 D187 3.11594 -0.00862 0.00019 -0.00099 -0.00081 3.11513 D188 1.09302 0.00810 -0.00007 0.00129 0.00123 1.09425 D189 -3.09590 0.00762 -0.00005 0.00102 0.00097 -3.09493 D190 -1.00198 0.00886 -0.00004 0.00168 0.00164 -1.00034 D191 3.13803 0.01086 0.00019 0.00231 0.00250 3.14053 D192 -1.04574 0.00621 -0.00012 0.00126 0.00114 -1.04459 D193 1.04984 0.00389 -0.00008 0.00128 0.00120 1.05105 D194 1.07305 -0.00880 -0.00063 -0.00160 -0.00224 1.07081 D195 -3.11071 -0.01345 -0.00094 -0.00265 -0.00359 -3.11431 D196 -1.01513 -0.01578 -0.00090 -0.00263 -0.00354 -1.01867 D197 -1.08599 0.00007 -0.00007 -0.00019 -0.00026 -1.08624 D198 1.01344 -0.00459 -0.00038 -0.00124 -0.00162 1.01182 D199 3.10902 -0.00691 -0.00034 -0.00122 -0.00156 3.10746 D200 0.00662 0.00051 0.00005 0.00028 0.00033 0.00695 D201 -3.13657 0.00080 0.00007 0.00041 0.00048 -3.13609 D202 3.11074 0.00014 -0.00016 0.00015 -0.00000 3.11074 D203 -0.03246 0.00043 -0.00014 0.00028 0.00014 -0.03231 D204 3.13554 -0.00070 -0.00009 -0.00037 -0.00046 3.13508 D205 -0.00384 -0.00067 -0.00007 -0.00034 -0.00041 -0.00425 D206 0.03351 -0.00038 0.00013 -0.00025 -0.00012 0.03339 D207 -3.10587 -0.00035 0.00014 -0.00021 -0.00007 -3.10594 D208 -3.13266 -0.00025 0.00002 -0.00013 -0.00011 -3.13277 D209 0.00890 -0.00018 0.00005 -0.00011 -0.00006 0.00884 D210 0.00733 0.00004 0.00004 -0.00001 0.00003 0.00736 D211 -3.13430 0.00010 0.00007 0.00002 0.00009 -3.13421 D212 -3.12416 -0.00025 -0.00002 -0.00013 -0.00015 -3.12431 D213 0.01490 -0.00013 0.00005 -0.00009 -0.00004 0.01485 D214 0.01740 -0.00018 0.00000 -0.00010 -0.00010 0.01730 D215 -3.12673 -0.00007 0.00008 -0.00007 0.00001 -3.12672 D216 3.13014 0.00006 -0.00008 0.00006 -0.00002 3.13012 D217 -0.01387 0.00015 -0.00005 0.00010 0.00005 -0.01382 D218 -0.01398 0.00017 -0.00001 0.00009 0.00009 -0.01390 D219 3.12519 0.00027 0.00002 0.00013 0.00016 3.12535 D220 -0.01112 0.00019 -0.00006 0.00014 0.00008 -0.01104 D221 3.12826 0.00016 -0.00007 0.00011 0.00004 3.12830 D222 3.12805 0.00029 -0.00002 0.00018 0.00016 3.12821 D223 -0.01575 0.00026 -0.00003 0.00014 0.00011 -0.01564 Item Value Threshold Converged? Maximum Force 0.175229 0.000450 NO RMS Force 0.034911 0.000300 NO Maximum Displacement 0.729913 0.001800 NO RMS Displacement 0.111347 0.001200 NO Predicted change in Energy=-1.510866D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.426846 -1.054880 0.219246 2 16 0 -1.480475 -0.424491 -1.541823 3 16 0 -3.978274 -1.535284 -0.415945 4 16 0 -3.493068 -0.287170 1.146911 5 16 0 -1.792690 -1.008379 1.970770 6 7 0 1.685367 0.506435 1.144458 7 7 0 1.603635 -1.192125 2.515808 8 7 0 1.659652 0.103166 -1.273924 9 7 0 1.289101 -1.846052 -2.193346 10 7 0 0.288692 2.029293 -0.351416 11 7 0 -1.683623 2.933709 -0.007653 12 5 0 1.647106 1.249268 -0.208539 13 6 0 1.067291 -0.701684 1.356816 14 6 0 2.507845 0.806146 2.222765 15 1 0 3.063121 1.678332 2.335000 16 6 0 2.463577 -0.249594 3.067621 17 1 0 2.976724 -0.353181 3.965386 18 6 0 1.470509 -2.565481 3.106273 19 6 0 0.865526 -3.526955 2.085761 20 1 0 0.788718 -4.484351 2.521989 21 1 0 -0.093441 -3.194976 1.800881 22 1 0 1.485677 -3.574268 1.233295 23 6 0 0.624809 -2.497132 4.382350 24 1 0 0.542845 -3.464603 4.794967 25 1 0 1.091165 -1.855777 5.080130 26 1 0 -0.336186 -2.127638 4.154265 27 6 0 2.893980 -3.041599 3.448502 28 1 0 2.842216 -4.006505 3.871274 29 1 0 3.476587 -3.069796 2.568869 30 1 0 3.335885 -2.378925 4.139090 31 6 0 0.901329 -1.024711 -1.165452 32 6 0 2.430164 0.039631 -2.423747 33 1 0 3.072454 0.782976 -2.765152 34 6 0 2.207628 -1.171786 -2.987712 35 1 0 2.643249 -1.547205 -3.853485 36 6 0 0.852686 -3.243315 -2.519340 37 6 0 0.226416 -3.914752 -1.291688 38 1 0 -0.055933 -4.898382 -1.548143 39 1 0 0.928968 -3.941564 -0.505065 40 1 0 -0.625350 -3.374681 -0.983180 41 6 0 -0.163142 -3.197393 -3.677327 42 1 0 -0.460927 -4.182159 -3.911716 43 1 0 -1.006842 -2.635215 -3.392159 44 1 0 0.287654 -2.752859 -4.522876 45 6 0 2.094166 -4.030300 -2.953442 46 1 0 1.809609 -5.018754 -3.186893 47 1 0 2.524347 -3.579017 -3.803316 48 1 0 2.798961 -4.040742 -2.167663 49 6 0 -0.670217 2.250922 0.554743 50 1 0 -0.647973 1.917726 1.540060 51 6 0 -0.133382 2.609113 -1.529452 52 1 0 0.396145 2.585629 -2.425483 53 6 0 -1.354287 3.172521 -1.327698 54 1 0 -1.938135 3.682856 -2.020490 55 6 0 -2.976007 3.356968 0.619542 56 6 0 -2.959052 2.953636 2.090580 57 1 0 -3.867328 3.245543 2.538452 58 1 0 -2.845800 1.908907 2.173176 59 1 0 -2.154219 3.431041 2.579726 60 6 0 -3.087500 4.884834 0.488045 61 1 0 -3.992674 5.204325 0.924340 62 1 0 -2.274651 5.340081 0.983892 63 1 0 -3.072187 5.155110 -0.532257 64 6 0 -4.099439 2.643589 -0.141150 65 1 0 -5.029001 2.918222 0.275638 66 1 0 -4.071613 2.919500 -1.159390 67 1 0 -3.972466 1.601697 -0.057221 68 6 0 2.902176 2.243373 -0.382594 69 6 0 4.204632 1.698603 -0.439663 70 1 0 4.328151 0.663053 -0.374336 71 6 0 5.326762 2.511708 -0.582774 72 1 0 6.274106 2.076204 -0.629464 73 6 0 5.192907 3.891256 -0.663241 74 1 0 6.032985 4.497691 -0.785856 75 6 0 3.920277 4.461990 -0.581371 76 1 0 3.806226 5.498011 -0.630098 77 6 0 2.794991 3.640053 -0.436331 78 1 0 1.852132 4.083236 -0.364567 79 16 0 -3.450786 -0.567055 -2.017125 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0857145 0.0764824 0.0636565 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7514.5175905579 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 188305 LenP2D= 362336. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 5.81D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999592 -0.003740 -0.009480 0.026681 Ang= -3.27 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 69928752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3040. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1233 376. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 4479. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2056 1120. EnCoef did 4 forward-backward iterations EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.02358 SCF Done: E(RMN15L) = -4904.20390453 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0029 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 188305 LenP2D= 362336. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.013890928 0.016199775 0.013689827 2 16 0.028560820 -0.002214196 -0.017182469 3 16 -0.043690928 -0.014376453 0.021789419 4 16 -0.015359387 -0.005714849 0.008830682 5 16 0.005880504 -0.001370351 0.002575408 6 7 -0.009810961 0.003142860 0.001215457 7 7 -0.002739227 -0.004086842 0.001014815 8 7 0.003430116 -0.002064771 -0.008082374 9 7 -0.002491193 0.001354603 0.001207666 10 7 0.000969301 0.000345432 -0.008285811 11 7 -0.001664179 0.001943741 -0.001906873 12 5 -0.002342473 -0.004937638 0.001560325 13 6 -0.002649437 0.004193038 0.002815326 14 6 -0.011056205 -0.030104763 0.018032077 15 1 0.015252266 0.027294239 -0.020473194 16 6 0.009435754 -0.018963473 -0.022860170 17 1 -0.013065641 0.022999538 0.025312874 18 6 0.001710332 0.000791848 0.001485601 19 6 -0.006806725 0.033406129 -0.007957268 20 1 -0.012347831 -0.008905862 0.029543316 21 1 -0.013147161 -0.020825835 -0.022639778 22 1 0.029592231 -0.002620937 0.000803545 23 6 0.032263897 -0.004960241 -0.004890044 24 1 -0.012480007 -0.010057297 0.028994956 25 1 -0.006897554 0.032801159 -0.002302470 26 1 -0.016929920 -0.015538007 -0.024207410 27 6 -0.015209050 -0.015527092 -0.025958327 28 1 -0.011682978 -0.009971937 0.029189756 29 1 0.033117995 -0.005143786 -0.000372300 30 1 -0.004987617 0.032026414 0.001801465 31 6 0.005061564 0.004943408 0.013443177 32 6 -0.022512948 -0.022168962 0.016156345 33 1 0.020477808 0.024754656 -0.018273773 34 6 -0.025157647 0.014814102 -0.008846265 35 1 0.029077508 -0.019743410 0.008633420 36 6 -0.005298333 -0.004304779 -0.003508462 37 6 0.030963138 0.004748411 -0.018840668 38 1 -0.000137853 -0.027231595 0.018803329 39 1 -0.001927678 0.021524084 0.017090318 40 1 -0.027812247 -0.001565879 -0.021022217 41 6 -0.002435469 0.029834695 0.017975955 42 1 -0.000800910 -0.027121507 0.019382272 43 1 -0.025069772 -0.001140799 -0.023705987 44 1 0.029665248 -0.001136148 -0.016062505 45 6 -0.023698883 0.002177183 -0.022269127 46 1 -0.001777887 -0.026599402 0.019073262 47 1 0.030464018 -0.002604700 -0.011119096 48 1 -0.001185519 0.027250342 0.019819574 49 6 0.023670675 -0.017630359 -0.021252070 50 1 -0.024492566 0.013930777 0.023801928 51 6 -0.029877632 0.006450394 -0.000838876 52 1 0.037486667 -0.004493500 0.003869287 53 6 0.001544186 0.016902258 0.032496220 54 1 -0.003306828 -0.016258308 -0.032999212 55 6 -0.001071719 0.000926329 -0.000704636 56 6 0.024752021 -0.011376149 -0.015602178 57 1 -0.029178974 -0.003548439 -0.014586290 58 1 -0.003923727 -0.010886914 0.028564446 59 1 0.004053206 0.033478424 0.003315355 60 6 0.002751905 -0.015875599 0.031810857 61 1 -0.028878504 -0.003630627 -0.015413178 62 1 0.006419808 0.032800411 0.002893673 63 1 0.022370538 -0.012831195 -0.020932819 64 6 0.006349788 0.031170023 -0.000932833 65 1 -0.029051963 -0.004464998 -0.016129407 66 1 0.022998004 -0.015094456 -0.020351838 67 1 0.002044965 -0.013727576 0.019815008 68 6 0.003284076 0.001214203 0.004404771 69 6 -0.003616857 0.014492717 -0.034845083 70 1 0.000198635 -0.017987278 0.035724447 71 6 -0.019998250 -0.011828639 -0.014446121 72 1 0.025386440 0.011053290 0.027710677 73 6 -0.024185403 -0.022393135 -0.003242675 74 1 0.025350220 0.028652630 -0.007040508 75 6 0.000387733 -0.016189132 0.032105732 76 1 -0.000633785 0.017889631 -0.034599722 77 6 0.022385365 0.008983609 0.022514701 78 1 -0.025151936 -0.009934874 -0.028636187 79 16 0.015294106 -0.005337663 -0.015947048 ------------------------------------------------------------------- Cartesian Forces: Max 0.043690928 RMS 0.017936141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.272547392 RMS 0.023492571 Search for a local minimum. Step number 6 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -9.97D-02 DEPred=-1.51D-01 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 4.2426D-01 7.6681D-01 Trust test= 6.60D-01 RLast= 2.56D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00230 0.00231 0.00306 0.00333 Eigenvalues --- 0.00342 0.00390 0.00399 0.00445 0.00448 Eigenvalues --- 0.00455 0.00462 0.00470 0.00533 0.00593 Eigenvalues --- 0.01030 0.01178 0.01313 0.01368 0.01388 Eigenvalues --- 0.01395 0.01486 0.01533 0.01706 0.01985 Eigenvalues --- 0.02148 0.02183 0.02200 0.02214 0.02233 Eigenvalues --- 0.02245 0.02269 0.02280 0.02281 0.02282 Eigenvalues --- 0.02311 0.02479 0.02496 0.02514 0.02544 Eigenvalues --- 0.02549 0.02595 0.02603 0.02664 0.03028 Eigenvalues --- 0.03063 0.04292 0.04376 0.04647 0.04667 Eigenvalues --- 0.04732 0.04913 0.05231 0.05240 0.05667 Eigenvalues --- 0.05695 0.05709 0.05726 0.05728 0.05763 Eigenvalues --- 0.05776 0.05780 0.05814 0.05814 0.05822 Eigenvalues --- 0.05833 0.05836 0.05836 0.05857 0.05858 Eigenvalues --- 0.05877 0.05888 0.05898 0.05910 0.05917 Eigenvalues --- 0.05952 0.05975 0.06342 0.08626 0.10260 Eigenvalues --- 0.12125 0.12540 0.14440 0.14949 0.14985 Eigenvalues --- 0.15055 0.15199 0.15214 0.15321 0.15731 Eigenvalues --- 0.15988 0.15991 0.15993 0.15996 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16016 0.16517 0.17419 Eigenvalues --- 0.17915 0.18456 0.20305 0.21202 0.21804 Eigenvalues --- 0.21999 0.22001 0.22734 0.22827 0.22912 Eigenvalues --- 0.23178 0.23470 0.23531 0.23549 0.23903 Eigenvalues --- 0.24398 0.24757 0.24787 0.24978 0.24985 Eigenvalues --- 0.24990 0.25998 0.26315 0.27727 0.28363 Eigenvalues --- 0.28989 0.29174 0.29241 0.29635 0.29989 Eigenvalues --- 0.30083 0.30147 0.30598 0.31050 0.31256 Eigenvalues --- 0.32017 0.32537 0.32943 0.32996 0.40405 Eigenvalues --- 0.42088 0.42323 0.43610 0.44271 0.44310 Eigenvalues --- 0.44940 0.46456 0.46629 0.47995 0.48230 Eigenvalues --- 0.48981 0.49243 0.50088 0.50343 0.51263 Eigenvalues --- 0.51266 0.51279 0.51282 0.51307 0.51311 Eigenvalues --- 0.51326 0.51335 0.51338 0.51349 0.51362 Eigenvalues --- 0.51371 0.51381 0.51391 0.51397 0.51401 Eigenvalues --- 0.51423 0.51430 0.51442 0.51457 0.51466 Eigenvalues --- 0.51470 0.51474 0.51477 0.51484 0.51504 Eigenvalues --- 0.51536 0.53521 0.54829 0.56034 0.56462 Eigenvalues --- 0.56764 0.57584 0.57605 0.57621 0.57638 Eigenvalues --- 0.57653 0.57671 0.57699 0.57722 0.57733 Eigenvalues --- 0.57754 0.57806 0.58051 0.68446 3.65323 Eigenvalues --- 2135.52471 RFO step: Lambda=-3.49176049D-01 EMin= 5.50876721D-05 Quartic linear search produced a step of 0.41404. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.552 Iteration 1 RMS(Cart)= 0.13943009 RMS(Int)= 0.00601202 Iteration 2 RMS(Cart)= 0.01855940 RMS(Int)= 0.00015345 Iteration 3 RMS(Cart)= 0.00031013 RMS(Int)= 0.00006074 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00006074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05693 0.04098 0.00157 0.03853 0.04011 4.09703 R2 4.19823 0.05081 -0.00300 0.04341 0.04042 4.23864 R3 3.61094 0.00689 0.00117 0.01051 0.01167 3.62261 R4 3.62628 0.00506 0.00140 0.01403 0.01539 3.64166 R5 3.83961 0.00324 0.00499 0.01217 0.01716 3.85677 R6 3.88923 0.00001 0.00552 -0.01800 -0.01249 3.87674 R7 3.82182 0.00254 0.00183 0.01381 0.01565 3.83746 R8 2.91769 0.01164 0.00306 0.00802 0.01113 2.92882 R9 2.59565 0.00690 0.00218 0.00099 0.00323 2.59888 R10 2.62464 -0.00167 0.00011 -0.00083 -0.00071 2.62393 R11 2.58517 0.01026 0.00101 0.00658 0.00759 2.59276 R12 2.62690 0.00090 0.00119 0.00574 0.00691 2.63381 R13 2.83615 0.00264 0.00031 0.00274 0.00305 2.83920 R14 2.95714 0.01366 0.00171 0.00564 0.00736 2.96450 R15 2.57650 0.01542 0.00272 0.00741 0.01011 2.58661 R16 2.61836 0.00119 0.00057 0.00107 0.00165 2.62001 R17 2.59212 0.00206 0.00067 0.00414 0.00482 2.59694 R18 2.62485 0.00081 0.00027 0.00288 0.00313 2.62798 R19 2.83401 0.00247 0.00060 0.00414 0.00473 2.83874 R20 2.97243 0.01449 0.00332 0.00749 0.01082 2.98324 R21 2.52810 0.01001 0.00264 0.00539 0.00804 2.53615 R22 2.60625 -0.00019 -0.00001 -0.00052 -0.00052 2.60573 R23 2.54200 0.01645 0.00403 0.00727 0.01131 2.55331 R24 2.61029 -0.00245 -0.00004 0.00363 0.00357 2.61387 R25 2.83004 0.00771 0.00137 0.00458 0.00595 2.83599 R26 3.04342 0.00516 0.00130 0.00671 0.00801 3.05143 R27 1.96535 0.03674 0.01406 0.06211 0.07617 2.04152 R28 2.55660 0.00049 0.00217 0.00920 0.01135 2.56796 R29 1.96389 0.03614 0.01397 0.06160 0.07557 2.03946 R30 2.88571 -0.00158 0.00107 0.00323 0.00430 2.89001 R31 2.89582 0.00431 0.00143 0.00702 0.00845 2.90427 R32 2.90924 0.00467 0.00129 0.00642 0.00771 2.91695 R33 1.99346 0.03321 0.01194 0.05377 0.06571 2.05917 R34 1.99183 0.03319 0.01192 0.05337 0.06528 2.05712 R35 1.99411 0.02964 0.01173 0.05191 0.06364 2.05774 R36 1.99361 0.03312 0.01195 0.05377 0.06572 2.05933 R37 1.99608 0.03355 0.01205 0.05429 0.06635 2.06242 R38 1.99280 0.03333 0.01204 0.05396 0.06600 2.05879 R39 1.99315 0.03298 0.01190 0.05353 0.06543 2.05858 R40 1.99452 0.03348 0.01203 0.05419 0.06623 2.06074 R41 1.99214 0.03202 0.01174 0.05270 0.06444 2.05658 R42 1.96537 0.03641 0.01397 0.06173 0.07569 2.04106 R43 2.55994 0.00397 0.00260 0.01185 0.01443 2.57437 R44 1.96411 0.03581 0.01382 0.06098 0.07480 2.03891 R45 2.89700 -0.00283 0.00038 0.00053 0.00091 2.89791 R46 2.91223 0.00116 0.00079 0.00357 0.00435 2.91658 R47 2.89632 0.00649 0.00182 0.00887 0.01070 2.90701 R48 1.99365 0.03307 0.01191 0.05362 0.06553 2.05919 R49 1.99370 0.02750 0.01161 0.05075 0.06236 2.05607 R50 1.99306 0.03480 0.01208 0.05463 0.06671 2.05978 R51 1.99398 0.03332 0.01206 0.05425 0.06631 2.06029 R52 1.99023 0.03452 0.01199 0.05369 0.06568 2.05590 R53 1.99613 0.03371 0.01213 0.05466 0.06679 2.06292 R54 1.99320 0.03278 0.01182 0.05316 0.06498 2.05818 R55 1.99184 0.03206 0.01179 0.05290 0.06470 2.05654 R56 1.99480 0.03366 0.01210 0.05449 0.06659 2.06138 R57 1.96601 0.03686 0.01405 0.06231 0.07636 2.04237 R58 1.96733 0.03713 0.01415 0.06262 0.07677 2.04410 R59 2.56943 -0.00171 0.00091 0.00916 0.01006 2.57950 R60 1.96503 0.03619 0.01393 0.06145 0.07538 2.04041 R61 2.88263 0.00725 0.00223 0.00950 0.01173 2.89436 R62 2.90557 0.00179 0.00069 0.00343 0.00411 2.90968 R63 2.89669 0.00347 0.00150 0.00593 0.00743 2.90412 R64 1.99164 0.03281 0.01185 0.05323 0.06509 2.05672 R65 1.99194 0.03049 0.01123 0.05371 0.06495 2.05689 R66 1.99537 0.03376 0.01209 0.05428 0.06637 2.06174 R67 1.99253 0.03293 0.01191 0.05356 0.06548 2.05801 R68 1.99439 0.03351 0.01199 0.05399 0.06599 2.06037 R69 1.99480 0.03308 0.01199 0.05388 0.06587 2.06068 R70 1.99384 0.03350 0.01195 0.05370 0.06564 2.05948 R71 1.99428 0.03412 0.01218 0.05469 0.06687 2.06115 R72 1.98979 0.02378 0.01041 0.05103 0.06144 2.05123 R73 2.67008 0.00206 0.00094 0.00413 0.00507 2.67515 R74 2.64905 0.00650 0.00301 0.01291 0.01592 2.66497 R75 1.97464 0.04000 0.01492 0.06626 0.08118 2.05582 R76 2.63262 0.00593 0.00267 0.01144 0.01411 2.64673 R77 1.97230 0.03917 0.01470 0.06517 0.07988 2.05218 R78 2.62362 0.01344 0.00588 0.02519 0.03108 2.65470 R79 1.97160 0.03890 0.01461 0.06477 0.07938 2.05098 R80 2.64023 0.00327 0.00170 0.00710 0.00880 2.64903 R81 1.97178 0.03895 0.01461 0.06480 0.07941 2.05119 R82 2.64756 0.00337 0.00171 0.00709 0.00880 2.65636 R83 1.97343 0.03937 0.01475 0.06535 0.08010 2.05353 A1 1.91650 0.11404 -0.01379 0.05744 0.04359 1.96008 A2 2.52844 -0.03589 0.00794 0.00721 0.01523 2.54367 A3 1.31103 -0.02827 0.01111 0.00888 0.02006 1.33109 A4 1.57830 -0.07039 0.01197 -0.05825 -0.04649 1.53181 A5 1.45602 -0.00277 -0.00426 -0.00456 -0.00894 1.44708 A6 2.27472 0.08626 -0.02749 0.00532 -0.02217 2.25255 A7 1.86638 0.00938 -0.00550 0.03981 0.03431 1.90069 A8 1.77542 0.27255 -0.01455 0.17747 0.16292 1.93834 A9 2.15017 0.00428 0.00111 0.00360 0.00483 2.15500 A10 2.20334 -0.00848 -0.00226 -0.00886 -0.01127 2.19207 A11 1.91372 0.00231 0.00048 0.00370 0.00413 1.91784 A12 1.91322 0.00280 0.00083 0.00037 0.00121 1.91442 A13 2.24797 0.00819 0.00006 0.00813 0.00818 2.25615 A14 2.11665 -0.01099 -0.00085 -0.00837 -0.00922 2.10742 A15 2.14987 0.01486 0.00339 0.00697 0.01046 2.16033 A16 2.21808 -0.01151 -0.00304 -0.00649 -0.00964 2.20844 A17 1.91493 -0.00347 -0.00041 -0.00063 -0.00107 1.91386 A18 1.90163 0.00357 0.00108 0.00171 0.00280 1.90443 A19 2.26336 -0.00045 -0.00072 0.00223 0.00150 2.26486 A20 2.11811 -0.00311 -0.00035 -0.00398 -0.00434 2.11377 A21 2.26483 0.04102 0.00928 0.00924 0.01846 2.28329 A22 2.15360 -0.03973 -0.00928 -0.01340 -0.02274 2.13086 A23 1.86456 -0.00101 0.00013 0.00436 0.00446 1.86902 A24 1.88355 -0.00112 -0.00009 -0.00155 -0.00166 1.88189 A25 2.23763 0.02055 0.00495 0.00716 0.01211 2.24973 A26 2.16171 -0.01929 -0.00481 -0.00550 -0.01031 2.15139 A27 1.81733 -0.01130 -0.00465 -0.00445 -0.00933 1.80799 A28 1.91727 0.03140 0.00989 0.01489 0.02465 1.94193 A29 1.95236 -0.00046 -0.00010 -0.00217 -0.00215 1.95021 A30 1.88418 0.01707 0.00623 0.01354 0.01966 1.90384 A31 1.95224 0.00624 0.00053 -0.00116 -0.00059 1.95164 A32 1.93595 -0.03935 -0.01089 -0.01864 -0.02938 1.90657 A33 2.00688 0.02373 0.00645 0.01023 0.01674 2.02362 A34 2.41083 -0.01534 -0.00519 -0.00817 -0.01344 2.39739 A35 1.84407 -0.00626 -0.00078 -0.00122 -0.00200 1.84208 A36 2.19066 -0.00812 -0.00164 -0.00842 -0.01007 2.18059 A37 1.87241 0.00305 0.00021 -0.00011 0.00013 1.87254 A38 2.21994 0.00512 0.00143 0.00854 0.00996 2.22990 A39 1.87701 -0.00157 -0.00069 -0.00249 -0.00319 1.87383 A40 2.19050 -0.00496 -0.00105 -0.00638 -0.00743 2.18307 A41 2.21566 0.00650 0.00174 0.00886 0.01059 2.22625 A42 1.92663 0.00143 0.00001 0.00120 0.00122 1.92785 A43 1.91320 -0.00315 -0.00053 -0.00246 -0.00299 1.91022 A44 1.86340 0.00321 0.00074 0.00261 0.00335 1.86675 A45 1.94545 0.00161 0.00024 0.00237 0.00261 1.94806 A46 1.89669 -0.00352 -0.00048 -0.00309 -0.00357 1.89312 A47 1.91661 0.00049 0.00003 -0.00063 -0.00060 1.91601 A48 1.90067 -0.00248 -0.00074 -0.00424 -0.00497 1.89570 A49 1.92065 0.00705 0.00137 0.00819 0.00957 1.93022 A50 1.91269 -0.00338 -0.00011 -0.00257 -0.00269 1.91000 A51 1.90855 -0.00151 -0.00023 -0.00145 -0.00167 1.90688 A52 1.91364 0.00096 0.00010 0.00107 0.00115 1.91479 A53 1.90759 -0.00065 -0.00039 -0.00100 -0.00140 1.90619 A54 1.90463 -0.00019 -0.00013 -0.00134 -0.00147 1.90316 A55 1.91084 0.00208 0.00044 0.00200 0.00244 1.91328 A56 1.91606 0.00208 0.00040 0.00270 0.00310 1.91915 A57 1.91002 -0.00135 -0.00023 -0.00110 -0.00133 1.90868 A58 1.91252 -0.00109 -0.00018 -0.00082 -0.00101 1.91152 A59 1.90973 -0.00153 -0.00030 -0.00144 -0.00175 1.90798 A60 1.90356 -0.00197 -0.00054 -0.00332 -0.00385 1.89971 A61 1.91069 0.00151 0.00031 0.00139 0.00169 1.91238 A62 1.91645 0.00646 0.00134 0.00689 0.00823 1.92468 A63 1.91422 -0.00070 -0.00009 -0.00020 -0.00029 1.91393 A64 1.91035 -0.00296 -0.00057 -0.00276 -0.00332 1.90703 A65 1.90854 -0.00233 -0.00045 -0.00200 -0.00247 1.90607 A66 2.04359 0.01173 0.00466 0.00535 0.01007 2.05366 A67 2.38472 -0.00940 -0.00422 -0.00554 -0.00985 2.37487 A68 1.85301 -0.00182 -0.00029 0.00049 0.00020 1.85321 A69 2.19329 -0.00813 -0.00176 -0.00883 -0.01060 2.18269 A70 1.87039 0.00390 0.00054 0.00126 0.00181 1.87221 A71 2.21924 0.00436 0.00124 0.00760 0.00883 2.22807 A72 1.88036 -0.00124 -0.00077 -0.00247 -0.00325 1.87711 A73 2.18732 -0.00451 -0.00093 -0.00598 -0.00691 2.18041 A74 2.21547 0.00574 0.00169 0.00845 0.01015 2.22562 A75 1.93144 0.00157 -0.00018 0.00056 0.00038 1.93181 A76 1.90434 -0.00263 -0.00009 -0.00008 -0.00017 1.90417 A77 1.87995 0.00244 0.00047 0.00100 0.00147 1.88142 A78 1.92357 -0.00000 0.00011 0.00009 0.00019 1.92376 A79 1.91010 -0.00227 -0.00021 -0.00072 -0.00092 1.90917 A80 1.91390 0.00095 -0.00009 -0.00084 -0.00093 1.91297 A81 1.89972 -0.00275 -0.00075 -0.00454 -0.00528 1.89443 A82 1.91364 0.00038 0.00031 0.00092 0.00123 1.91487 A83 1.91759 0.00416 0.00087 0.00492 0.00579 1.92338 A84 1.91322 -0.00009 -0.00001 0.00030 0.00028 1.91350 A85 1.90964 -0.00082 -0.00008 -0.00080 -0.00087 1.90877 A86 1.90997 -0.00088 -0.00035 -0.00081 -0.00117 1.90880 A87 1.90195 -0.00057 -0.00028 -0.00196 -0.00224 1.89970 A88 1.91825 0.00064 0.00026 0.00208 0.00233 1.92058 A89 1.90998 0.00223 0.00040 0.00189 0.00229 1.91227 A90 1.90947 0.00006 0.00008 -0.00014 -0.00006 1.90941 A91 1.91281 -0.00131 -0.00020 -0.00088 -0.00108 1.91174 A92 1.91133 -0.00106 -0.00025 -0.00100 -0.00126 1.91007 A93 1.90219 -0.00207 -0.00055 -0.00344 -0.00399 1.89819 A94 1.91677 0.00656 0.00138 0.00698 0.00835 1.92513 A95 1.91247 0.00199 0.00041 0.00212 0.00253 1.91500 A96 1.91015 -0.00311 -0.00060 -0.00295 -0.00355 1.90661 A97 1.91305 -0.00081 -0.00012 -0.00040 -0.00052 1.91253 A98 1.90916 -0.00254 -0.00051 -0.00231 -0.00284 1.90632 A99 1.91866 -0.00467 -0.00114 -0.00175 -0.00295 1.91571 A100 2.18110 0.00156 0.00044 0.00025 0.00061 2.18171 A101 2.18295 0.00368 0.00091 0.00191 0.00275 2.18570 A102 2.17733 -0.00986 -0.00216 -0.00785 -0.01003 2.16730 A103 1.89891 0.00409 0.00072 -0.00333 -0.00262 1.89629 A104 2.20655 0.00608 0.00154 0.01137 0.01288 2.21943 A105 1.85902 0.00290 0.00046 0.00240 0.00283 1.86185 A106 2.19898 -0.00867 -0.00197 -0.01020 -0.01217 2.18681 A107 2.22518 0.00579 0.00152 0.00781 0.00933 2.23451 A108 1.89605 -0.00065 0.00014 0.00066 0.00078 1.89683 A109 1.88347 -0.00169 -0.00032 -0.00282 -0.00314 1.88033 A110 1.86827 0.00457 0.00073 0.00361 0.00431 1.87259 A111 1.92412 -0.00097 -0.00079 0.00026 -0.00053 1.92359 A112 1.94299 0.00733 0.00243 0.00229 0.00470 1.94769 A113 1.94644 -0.00853 -0.00215 -0.00396 -0.00610 1.94034 A114 1.90392 -0.00231 -0.00066 -0.00334 -0.00399 1.89992 A115 1.91645 0.00645 0.00167 0.00516 0.00682 1.92327 A116 1.91310 0.00216 0.00042 0.00322 0.00364 1.91674 A117 1.91113 -0.00214 -0.00042 -0.00168 -0.00208 1.90905 A118 1.91219 -0.00144 -0.00031 -0.00147 -0.00178 1.91040 A119 1.90702 -0.00273 -0.00070 -0.00190 -0.00263 1.90439 A120 1.90494 -0.00135 -0.00036 -0.00253 -0.00288 1.90206 A121 1.90986 0.00206 0.00038 0.00186 0.00223 1.91209 A122 1.91350 0.00366 0.00073 0.00390 0.00463 1.91813 A123 1.91354 -0.00076 -0.00010 -0.00025 -0.00034 1.91320 A124 1.91221 -0.00180 -0.00033 -0.00152 -0.00184 1.91037 A125 1.90975 -0.00181 -0.00033 -0.00146 -0.00180 1.90795 A126 1.90554 -0.00162 -0.00033 -0.00219 -0.00251 1.90303 A127 1.91539 0.00126 0.00014 0.00258 0.00272 1.91811 A128 1.90982 0.00518 0.00130 0.00236 0.00365 1.91347 A129 1.91380 -0.00152 -0.00036 -0.00151 -0.00187 1.91194 A130 1.90955 -0.00039 -0.00003 0.00030 0.00027 1.90982 A131 1.90967 -0.00289 -0.00070 -0.00153 -0.00224 1.90743 A132 2.07686 -0.00001 -0.00037 -0.00147 -0.00184 2.07502 A133 2.16465 -0.00156 -0.00048 -0.00260 -0.00307 2.16157 A134 2.04101 0.00155 0.00084 0.00405 0.00489 2.04590 A135 2.08120 -0.00052 -0.00001 0.00011 0.00010 2.08130 A136 2.11953 0.00066 -0.00010 -0.00073 -0.00082 2.11870 A137 2.08245 -0.00014 0.00012 0.00061 0.00073 2.08318 A138 2.08538 0.00161 0.00035 0.00129 0.00164 2.08701 A139 2.10394 -0.00271 -0.00074 -0.00337 -0.00410 2.09984 A140 2.09386 0.00110 0.00039 0.00208 0.00246 2.09633 A141 2.10220 -0.00020 0.00006 0.00036 0.00043 2.10262 A142 2.08326 0.00017 -0.00004 0.00022 0.00019 2.08345 A143 2.09772 0.00003 -0.00002 -0.00059 -0.00061 2.09711 A144 2.09720 -0.00012 0.00004 0.00040 0.00044 2.09764 A145 2.09211 0.00057 0.00004 0.00013 0.00017 2.09227 A146 2.09387 -0.00044 -0.00008 -0.00053 -0.00061 2.09327 A147 2.12595 -0.00023 0.00000 -0.00029 -0.00029 2.12565 A148 2.08200 0.00102 0.00021 0.00156 0.00178 2.08378 A149 2.07523 -0.00079 -0.00021 -0.00128 -0.00149 2.07374 A150 3.22752 0.08577 -0.00269 0.06633 0.06365 3.29117 A151 3.07195 0.00381 0.01152 -0.01083 0.00097 3.07291 D1 -0.49946 0.00785 0.01218 -0.05246 -0.04013 -0.53959 D2 -2.62383 -0.00852 0.00196 -0.04413 -0.04217 -2.66600 D3 2.71178 0.00404 0.00066 -0.04163 -0.04110 2.67068 D4 -0.04278 0.11553 0.00974 -0.03032 -0.02028 -0.06306 D5 2.58727 0.09287 0.01971 -0.02722 -0.00782 2.57946 D6 0.21400 0.00535 -0.00795 -0.00710 -0.01498 0.19902 D7 3.09422 0.01896 -0.00465 -0.00146 -0.00607 3.08815 D8 -1.99972 -0.06370 -0.00929 -0.02843 -0.03756 -2.03728 D9 0.88050 -0.05009 -0.00598 -0.02278 -0.02865 0.85185 D10 1.12474 -0.01555 -0.00221 -0.00570 -0.00795 1.11679 D11 -2.27822 -0.00194 0.00109 -0.00005 0.00096 -2.27727 D12 1.66597 0.00541 0.00946 0.01659 0.02610 1.69206 D13 -1.39905 -0.00530 0.00645 0.01039 0.01687 -1.38218 D14 -0.98593 0.02796 0.00425 0.01045 0.01469 -0.97124 D15 2.23224 0.01725 0.00123 0.00426 0.00546 2.23770 D16 0.97500 0.18916 -0.00235 0.11978 0.11743 1.09243 D17 -0.60181 0.01579 0.00412 0.00969 0.01381 -0.58801 D18 1.41218 0.04376 0.01334 0.02971 0.04297 1.45515 D19 -2.71312 0.01553 0.00645 0.01499 0.02136 -2.69176 D20 2.32862 0.00373 -0.00028 -0.00000 -0.00024 2.32837 D21 -1.94057 0.03170 0.00893 0.02002 0.02892 -1.91165 D22 0.21731 0.00347 0.00204 0.00530 0.00731 0.22462 D23 -0.44875 -0.00035 -0.00210 -0.00420 -0.00629 -0.45504 D24 2.87293 -0.00682 -0.00329 -0.00645 -0.00983 2.86310 D25 2.87332 0.01120 0.00197 0.00547 0.00755 2.88087 D26 -0.08819 0.00473 0.00078 0.00323 0.00401 -0.08418 D27 0.23051 0.00613 0.00254 0.00491 0.00735 0.23786 D28 -2.89194 0.00360 0.00229 0.00389 0.00610 -2.88584 D29 -3.09842 -0.00416 -0.00126 -0.00347 -0.00472 -3.10314 D30 0.06232 -0.00669 -0.00151 -0.00448 -0.00598 0.05634 D31 -2.81440 -0.01669 -0.00367 -0.00747 -0.01106 -2.82546 D32 0.08148 -0.00071 0.00025 -0.00090 -0.00065 0.08083 D33 0.43880 -0.01585 -0.00396 -0.00819 -0.01210 0.42670 D34 -2.94851 0.00012 -0.00005 -0.00162 -0.00169 -2.95020 D35 -0.04502 -0.00375 -0.00123 -0.00195 -0.00314 -0.04816 D36 3.10169 0.00034 -0.00001 0.00041 0.00037 3.10205 D37 2.99484 -0.00316 -0.00090 -0.00011 -0.00097 2.99387 D38 -0.14164 0.00093 0.00032 0.00225 0.00254 -0.13910 D39 0.21266 0.00096 0.00051 0.00197 0.00248 0.21514 D40 -1.93684 0.00011 0.00055 -0.00016 0.00040 -1.93644 D41 2.27124 -0.00061 0.00038 0.00043 0.00082 2.27206 D42 -2.80588 0.00094 0.00009 0.00053 0.00061 -2.80528 D43 1.32781 0.00008 0.00013 -0.00159 -0.00147 1.32633 D44 -0.74730 -0.00064 -0.00005 -0.00101 -0.00106 -0.74836 D45 0.76150 -0.00924 -0.00297 -0.00781 -0.01087 0.75064 D46 -1.27567 -0.04714 -0.01474 -0.02865 -0.04337 -1.31904 D47 2.87289 -0.01345 -0.00571 -0.01379 -0.01947 2.85342 D48 -2.35105 -0.00335 0.00020 -0.00056 -0.00043 -2.35149 D49 1.89496 -0.04125 -0.01157 -0.02140 -0.03293 1.86202 D50 -0.23966 -0.00756 -0.00254 -0.00654 -0.00904 -0.24870 D51 0.16919 -0.01246 -0.00089 -0.00180 -0.00270 0.16649 D52 -3.02712 -0.00533 0.00100 0.00229 0.00338 -3.02374 D53 -2.99701 -0.01763 -0.00361 -0.00806 -0.01177 -3.00878 D54 0.08987 -0.01050 -0.00173 -0.00397 -0.00569 0.08418 D55 -0.06694 -0.00116 -0.00160 -0.00383 -0.00537 -0.07231 D56 3.05160 0.00496 -0.00077 -0.00256 -0.00328 3.04832 D57 3.10047 0.00379 0.00117 0.00249 0.00365 3.10412 D58 -0.06418 0.00991 0.00200 0.00376 0.00574 -0.05843 D59 2.98887 0.01728 0.00373 0.00859 0.01228 3.00116 D60 -0.08175 0.00689 0.00075 0.00266 0.00341 -0.07833 D61 -0.13851 0.01715 0.00389 0.01140 0.01527 -0.12324 D62 3.07406 0.00676 0.00091 0.00548 0.00640 3.08045 D63 0.04378 -0.00082 0.00047 -0.00045 0.00000 0.04378 D64 -3.10587 -0.00134 -0.00023 -0.00025 -0.00047 -3.10634 D65 -3.11062 -0.00069 0.00032 -0.00293 -0.00262 -3.11325 D66 0.02292 -0.00121 -0.00038 -0.00273 -0.00310 0.01982 D67 -0.34102 0.00245 -0.00004 0.00191 0.00187 -0.33915 D68 1.77835 0.00173 -0.00008 0.00232 0.00223 1.78058 D69 -2.42835 0.00280 0.00002 0.00185 0.00187 -2.42648 D70 2.81632 0.00227 0.00012 0.00498 0.00510 2.82142 D71 -1.34751 0.00155 0.00008 0.00539 0.00547 -1.34204 D72 0.72899 0.00262 0.00019 0.00491 0.00510 0.73409 D73 0.16388 0.00448 0.00286 0.00281 0.00528 0.16916 D74 2.13503 0.01606 0.00544 0.01225 0.01800 2.15303 D75 -2.00356 0.01025 0.00342 0.00802 0.01144 -1.99212 D76 -2.95354 -0.01281 -0.00300 -0.01031 -0.01364 -2.96719 D77 -0.98240 -0.00123 -0.00042 -0.00086 -0.00092 -0.98331 D78 1.16220 -0.00704 -0.00243 -0.00510 -0.00748 1.15472 D79 -3.10946 -0.02943 -0.00931 -0.02126 -0.03085 -3.14031 D80 0.00071 -0.01008 -0.00337 -0.00736 -0.01098 -0.01027 D81 0.01105 -0.01489 -0.00441 -0.01004 -0.01442 -0.00337 D82 3.12122 0.00446 0.00153 0.00386 0.00545 3.12667 D83 0.00271 0.01319 0.00440 0.00950 0.01373 0.01644 D84 3.11558 0.02421 0.00769 0.01656 0.02393 3.13951 D85 -3.11947 -0.00137 -0.00054 -0.00115 -0.00152 -3.12100 D86 -0.00660 0.00966 0.00276 0.00591 0.00867 0.00207 D87 -0.01129 0.01443 0.00437 0.01038 0.01467 0.00338 D88 -3.12142 -0.00490 -0.00156 -0.00350 -0.00520 -3.12663 D89 3.10442 0.01992 0.00617 0.01507 0.02126 3.12568 D90 -0.00571 0.00060 0.00024 0.00119 0.00139 -0.00432 D91 0.00686 -0.00797 -0.00251 -0.00637 -0.00886 -0.00200 D92 -3.13759 -0.00061 -0.00014 -0.00062 -0.00083 -3.13841 D93 -3.11025 -0.01388 -0.00442 -0.01104 -0.01539 -3.12564 D94 0.02849 -0.00653 -0.00205 -0.00529 -0.00736 0.02113 D95 0.05636 -0.00408 -0.00150 -0.00449 -0.00601 0.05035 D96 2.14245 -0.00657 -0.00255 -0.00542 -0.00799 2.13446 D97 -2.04358 -0.01505 -0.00487 -0.00964 -0.01453 -2.05812 D98 -3.11489 0.00259 0.00068 0.00098 0.00168 -3.11321 D99 -1.02879 0.00010 -0.00038 0.00005 -0.00030 -1.02910 D100 1.06836 -0.00838 -0.00269 -0.00417 -0.00684 1.06151 D101 1.12030 -0.00814 -0.00370 -0.00503 -0.00879 1.11151 D102 -1.98062 -0.00776 -0.00358 -0.00460 -0.00825 -1.98887 D103 -0.91081 0.00232 0.00188 0.00271 0.00466 -0.90615 D104 2.27145 0.00270 0.00200 0.00314 0.00520 2.27665 D105 -3.01556 0.00354 0.00112 -0.00087 0.00026 -3.01529 D106 0.16671 0.00392 0.00124 -0.00044 0.00080 0.16751 D107 -0.01049 0.00630 0.00163 0.00397 0.00556 -0.00493 D108 3.12589 0.00209 0.00038 0.00152 0.00187 3.12776 D109 -3.13253 0.00390 0.00142 0.00318 0.00455 -3.12797 D110 0.00386 -0.00031 0.00017 0.00073 0.00086 0.00472 D111 3.13497 0.00041 0.00018 -0.00034 -0.00015 3.13482 D112 -1.05640 0.00130 0.00028 0.00022 0.00049 -1.05591 D113 1.04173 0.00277 0.00058 0.00248 0.00305 1.04478 D114 -1.01760 -0.00150 -0.00031 -0.00101 -0.00131 -1.01892 D115 1.07422 -0.00061 -0.00022 -0.00045 -0.00067 1.07354 D116 -3.11084 0.00086 0.00009 0.00180 0.00189 -3.10895 D117 1.09694 -0.00221 -0.00044 -0.00235 -0.00279 1.09416 D118 -3.09442 -0.00132 -0.00035 -0.00180 -0.00215 -3.09657 D119 -0.99629 0.00015 -0.00004 0.00046 0.00041 -0.99588 D120 -3.13359 -0.00023 -0.00019 0.00058 0.00039 -3.13320 D121 -1.04348 -0.00075 -0.00029 -0.00036 -0.00066 -1.04414 D122 1.05326 -0.00005 -0.00013 0.00077 0.00064 1.05390 D123 1.01125 -0.00095 -0.00001 -0.00083 -0.00084 1.01040 D124 3.10136 -0.00146 -0.00011 -0.00178 -0.00189 3.09947 D125 -1.08509 -0.00076 0.00005 -0.00064 -0.00059 -1.08568 D126 -1.09164 0.00210 0.00042 0.00194 0.00235 -1.08929 D127 0.99847 0.00159 0.00032 0.00099 0.00131 0.99977 D128 3.09521 0.00229 0.00047 0.00213 0.00260 3.09781 D129 3.13792 -0.00046 0.00007 -0.00010 -0.00003 3.13790 D130 -1.05077 -0.00159 -0.00018 -0.00152 -0.00170 -1.05246 D131 1.04468 0.00047 0.00028 0.00114 0.00143 1.04611 D132 -1.06713 0.00114 0.00025 0.00112 0.00137 -1.06576 D133 1.02737 0.00001 -0.00000 -0.00030 -0.00031 1.02706 D134 3.12281 0.00206 0.00046 0.00236 0.00282 3.12564 D135 1.06503 0.00118 0.00026 0.00168 0.00193 1.06697 D136 -3.12366 0.00005 0.00001 0.00026 0.00026 -3.12339 D137 -1.02821 0.00211 0.00047 0.00291 0.00339 -1.02482 D138 0.01192 -0.00516 -0.00144 -0.00190 -0.00333 0.00860 D139 -3.12145 -0.00457 -0.00071 -0.00202 -0.00273 -3.12418 D140 3.13002 0.00085 -0.00064 -0.00090 -0.00150 3.12852 D141 -0.00335 0.00145 0.00009 -0.00101 -0.00090 -0.00426 D142 -3.12650 -0.00127 -0.00012 0.00002 -0.00010 -3.12660 D143 -1.03379 -0.00283 -0.00041 -0.00182 -0.00223 -1.03602 D144 1.06597 -0.00108 -0.00009 0.00083 0.00074 1.06671 D145 1.04871 0.00099 0.00004 -0.00030 -0.00026 1.04845 D146 3.14143 -0.00056 -0.00025 -0.00214 -0.00239 3.13903 D147 -1.04201 0.00119 0.00007 0.00051 0.00058 -1.04143 D148 -1.05739 0.00127 0.00022 0.00114 0.00135 -1.05604 D149 1.03532 -0.00029 -0.00007 -0.00071 -0.00077 1.03455 D150 3.13508 0.00146 0.00025 0.00195 0.00220 3.13727 D151 3.13119 0.00011 0.00012 -0.00073 -0.00062 3.13058 D152 -1.05972 0.00023 0.00019 -0.00085 -0.00066 -1.06038 D153 1.03982 0.00071 0.00029 0.00038 0.00068 1.04050 D154 -1.02786 0.00036 -0.00010 -0.00004 -0.00014 -1.02799 D155 1.06442 0.00048 -0.00002 -0.00016 -0.00018 1.06424 D156 -3.11924 0.00096 0.00008 0.00108 0.00116 -3.11808 D157 1.07596 -0.00185 -0.00034 -0.00141 -0.00175 1.07421 D158 -3.11495 -0.00173 -0.00027 -0.00153 -0.00180 -3.11674 D159 -1.01541 -0.00124 -0.00017 -0.00029 -0.00046 -1.01587 D160 3.14042 0.00056 -0.00023 -0.00047 -0.00070 3.13972 D161 -1.05041 -0.00056 -0.00048 -0.00198 -0.00246 -1.05287 D162 1.04710 0.00162 0.00001 0.00084 0.00085 1.04796 D163 1.03959 -0.00149 -0.00018 -0.00132 -0.00149 1.03809 D164 3.13195 -0.00261 -0.00042 -0.00283 -0.00326 3.12869 D165 -1.05373 -0.00043 0.00006 -0.00001 0.00006 -1.05367 D166 -1.07239 -0.00065 -0.00012 -0.00045 -0.00057 -1.07296 D167 1.01997 -0.00177 -0.00036 -0.00196 -0.00233 1.01764 D168 3.11748 0.00041 0.00012 0.00086 0.00098 3.11846 D169 -0.00015 -0.00105 -0.00016 0.00027 0.00011 -0.00004 D170 -3.13884 -0.00852 -0.00255 -0.00556 -0.00816 3.13618 D171 3.11211 0.00987 0.00310 0.00708 0.01021 3.12232 D172 -0.02657 0.00241 0.00071 0.00125 0.00194 -0.02464 D173 -3.13836 -0.00438 -0.00109 -0.00306 -0.00415 3.14068 D174 -1.04392 -0.00450 -0.00099 -0.00404 -0.00503 -1.04895 D175 1.05114 -0.00251 -0.00056 -0.00117 -0.00172 1.04942 D176 1.08432 -0.00138 -0.00032 -0.00018 -0.00050 1.08382 D177 -3.10443 -0.00150 -0.00022 -0.00116 -0.00139 -3.10581 D178 -1.00936 0.00049 0.00021 0.00171 0.00192 -1.00744 D179 -1.08538 0.00509 0.00130 0.00310 0.00440 -1.08098 D180 1.00906 0.00497 0.00139 0.00212 0.00351 1.01257 D181 3.10412 0.00696 0.00182 0.00499 0.00682 3.11094 D182 3.14149 0.00062 -0.00003 0.00034 0.00032 -3.14138 D183 -1.04769 0.00013 -0.00013 -0.00037 -0.00050 -1.04819 D184 1.04690 0.00142 0.00014 0.00138 0.00153 1.04844 D185 -1.07347 -0.00172 -0.00050 -0.00039 -0.00090 -1.07437 D186 1.02054 -0.00221 -0.00061 -0.00110 -0.00172 1.01882 D187 3.11513 -0.00092 -0.00033 0.00065 0.00031 3.11545 D188 1.09425 0.00094 0.00051 -0.00008 0.00043 1.09467 D189 -3.09493 0.00045 0.00040 -0.00079 -0.00039 -3.09532 D190 -1.00034 0.00174 0.00068 0.00096 0.00164 -0.99869 D191 3.14053 0.00396 0.00104 0.00288 0.00393 -3.13873 D192 -1.04459 0.00186 0.00047 0.00126 0.00174 -1.04285 D193 1.05105 0.00230 0.00050 0.00242 0.00293 1.05398 D194 1.07081 -0.00216 -0.00093 -0.00142 -0.00236 1.06846 D195 -3.11431 -0.00426 -0.00149 -0.00304 -0.00454 -3.11885 D196 -1.01867 -0.00383 -0.00146 -0.00188 -0.00335 -1.02202 D197 -1.08624 -0.00003 -0.00011 -0.00054 -0.00064 -1.08689 D198 1.01182 -0.00214 -0.00067 -0.00216 -0.00283 1.00899 D199 3.10746 -0.00170 -0.00064 -0.00100 -0.00164 3.10582 D200 0.00695 0.00051 0.00014 0.00080 0.00093 0.00789 D201 -3.13609 0.00076 0.00020 0.00115 0.00135 -3.13475 D202 3.11074 0.00009 -0.00000 0.00026 0.00026 3.11099 D203 -0.03231 0.00034 0.00006 0.00061 0.00067 -0.03165 D204 3.13508 -0.00074 -0.00019 -0.00111 -0.00130 3.13378 D205 -0.00425 -0.00065 -0.00017 -0.00098 -0.00115 -0.00540 D206 0.03339 -0.00034 -0.00005 -0.00058 -0.00063 0.03276 D207 -3.10594 -0.00025 -0.00003 -0.00045 -0.00048 -3.10642 D208 -3.13277 -0.00020 -0.00005 -0.00031 -0.00036 -3.13313 D209 0.00884 -0.00013 -0.00003 -0.00022 -0.00025 0.00859 D210 0.00736 0.00005 0.00001 0.00004 0.00005 0.00742 D211 -3.13421 0.00013 0.00004 0.00013 0.00016 -3.13405 D212 -3.12431 -0.00026 -0.00006 -0.00036 -0.00043 -3.12474 D213 0.01485 -0.00010 -0.00002 -0.00020 -0.00022 0.01463 D214 0.01730 -0.00018 -0.00004 -0.00027 -0.00032 0.01698 D215 -3.12672 -0.00003 0.00000 -0.00011 -0.00011 -3.12683 D216 3.13012 -0.00001 -0.00001 0.00006 0.00005 3.13017 D217 -0.01382 0.00010 0.00002 0.00019 0.00021 -0.01361 D218 -0.01390 0.00014 0.00004 0.00022 0.00026 -0.01364 D219 3.12535 0.00025 0.00007 0.00036 0.00042 3.12577 D220 -0.01104 0.00017 0.00003 0.00030 0.00034 -0.01070 D221 3.12830 0.00008 0.00002 0.00018 0.00020 3.12849 D222 3.12821 0.00027 0.00006 0.00043 0.00050 3.12871 D223 -0.01564 0.00019 0.00005 0.00031 0.00036 -0.01528 Item Value Threshold Converged? Maximum Force 0.272547 0.000450 NO RMS Force 0.023493 0.000300 NO Maximum Displacement 1.647983 0.001800 NO RMS Displacement 0.152574 0.001200 NO Predicted change in Energy=-1.816760D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.604300 -1.021745 0.108974 2 16 0 -1.505023 -0.212322 -1.689359 3 16 0 -4.683910 -1.034051 -0.043668 4 16 0 -3.705768 0.051641 1.396155 5 16 0 -1.978124 -0.900688 1.877863 6 7 0 1.667614 0.203245 1.209402 7 7 0 1.252738 -1.509882 2.504840 8 7 0 1.733341 -0.122020 -1.218674 9 7 0 1.134902 -1.971754 -2.233966 10 7 0 0.668251 2.029338 -0.318875 11 7 0 -1.081436 3.349561 -0.098363 12 5 0 1.837873 0.988701 -0.115799 13 6 0 0.863912 -0.905531 1.336061 14 6 0 2.464179 0.340594 2.338393 15 1 0 3.161384 1.147958 2.509182 16 6 0 2.211237 -0.724777 3.143146 17 1 0 2.660987 -0.949204 4.098188 18 6 0 0.887969 -2.864796 3.041939 19 6 0 0.209243 -3.704220 1.958641 20 1 0 -0.035517 -4.680100 2.377124 21 1 0 -0.704161 -3.221161 1.616074 22 1 0 0.888130 -3.825787 1.115989 23 6 0 -0.011416 -2.700370 4.277274 24 1 0 -0.264875 -3.686250 4.666324 25 1 0 0.519584 -2.134214 5.044496 26 1 0 -0.923786 -2.170754 4.005201 27 6 0 2.206377 -3.559393 3.444415 28 1 0 1.976462 -4.546795 3.843004 29 1 0 2.849465 -3.657656 2.569218 30 1 0 2.722871 -2.976622 4.204674 31 6 0 0.807389 -1.129865 -1.198353 32 6 0 2.562601 -0.272710 -2.319518 33 1 0 3.358964 0.403513 -2.593573 34 6 0 2.196353 -1.425090 -2.947010 35 1 0 2.636844 -1.860940 -3.830256 36 6 0 0.513829 -3.276351 -2.644928 37 6 0 -0.292784 -3.880225 -1.488918 38 1 0 -0.713802 -4.829565 -1.818901 39 1 0 0.359350 -4.046907 -0.634087 40 1 0 -1.100475 -3.207083 -1.201539 41 6 0 -0.399824 -3.038336 -3.865846 42 1 0 -0.839440 -3.989354 -4.167442 43 1 0 -1.192599 -2.339448 -3.607638 44 1 0 0.189495 -2.631063 -4.689574 45 6 0 1.651131 -4.237601 -3.030915 46 1 0 1.217601 -5.190859 -3.330216 47 1 0 2.225896 -3.829006 -3.859791 48 1 0 2.311491 -4.388699 -2.175918 49 6 0 -0.296975 2.438899 0.518833 50 1 0 -0.431558 2.083663 1.530650 51 6 0 0.484452 2.701851 -1.508534 52 1 0 1.102359 2.564863 -2.385736 53 6 0 -0.598261 3.523527 -1.382697 54 1 0 -1.015095 4.192320 -2.120801 55 6 0 -2.288499 4.066994 0.431269 56 6 0 -2.499667 3.659208 1.892435 57 1 0 -3.374082 4.178728 2.279796 58 1 0 -2.657039 2.584541 1.963652 59 1 0 -1.623705 3.931895 2.482920 60 6 0 -2.015015 5.579197 0.335150 61 1 0 -2.880160 6.120478 0.715381 62 1 0 -1.136151 5.829633 0.929827 63 1 0 -1.839238 5.859306 -0.703961 64 6 0 -3.482622 3.661934 -0.447213 65 1 0 -4.376911 4.170861 -0.088086 66 1 0 -3.293594 3.944075 -1.483707 67 1 0 -3.630472 2.588154 -0.389173 68 6 0 3.254226 1.761908 -0.175002 69 6 0 4.448798 1.002309 -0.171094 70 1 0 4.388283 -0.083331 -0.135913 71 6 0 5.705636 1.618973 -0.212792 72 1 0 6.602956 1.007316 -0.216523 73 6 0 5.807314 3.019616 -0.249447 74 1 0 6.779451 3.499806 -0.297553 75 6 0 4.639464 3.794625 -0.226032 76 1 0 4.703014 4.878072 -0.243121 77 6 0 3.382784 3.166254 -0.182957 78 1 0 2.489134 3.783793 -0.152859 79 16 0 -3.469606 -0.180079 -2.241363 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0820976 0.0738921 0.0605356 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7348.9069172647 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186406 LenP2D= 357708. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 108 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.37D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.996325 -0.010167 0.019354 0.082821 Ang= -9.83 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 77419200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3407 3141. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1142. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2957 984. Error on total polarization charges = 0.02449 SCF Done: E(RMN15L) = -4904.25337452 A.U. after 16 cycles NFock= 16 Conv=0.51D-08 -V/T= 2.0035 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186406 LenP2D= 357708. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.015828229 0.015787195 0.009596930 2 16 -0.009668738 -0.013276145 -0.019533588 3 16 0.018155748 0.020822220 -0.018654264 4 16 0.007034162 -0.028066754 0.002528134 5 16 0.002177539 -0.000917574 -0.003307759 6 7 -0.009328589 0.001316900 -0.001049581 7 7 -0.001590168 -0.001186040 -0.000585159 8 7 0.002221331 -0.005861471 -0.008030079 9 7 -0.002013322 0.001919059 -0.001209558 10 7 -0.003586048 -0.003807630 -0.003396136 11 7 0.000557109 0.001136627 0.000892304 12 5 -0.002701028 -0.003047703 0.002796419 13 6 -0.003739022 0.007686385 0.004166471 14 6 -0.004178362 -0.003652931 0.008323739 15 1 0.003860023 0.000044507 -0.005186763 16 6 0.002881696 0.001457205 -0.008381386 17 1 -0.002834735 -0.000754316 0.004175311 18 6 0.000172399 0.001063696 0.001513140 19 6 -0.003377238 0.010849488 -0.004618099 20 1 -0.001937458 -0.001626392 0.006789110 21 1 -0.001912847 -0.006939126 -0.002355585 22 1 0.004879990 0.001169390 0.001370227 23 6 0.009340978 -0.001202008 -0.003489009 24 1 -0.003031785 -0.001252290 0.006574229 25 1 -0.002783160 0.007248617 -0.000046702 26 1 -0.004606763 -0.002286362 -0.002840452 27 6 -0.004800891 -0.004978157 -0.008923476 28 1 -0.001964014 -0.001965674 0.006490384 29 1 0.007597294 -0.000347449 0.000932139 30 1 -0.000830676 0.006516536 0.004684123 31 6 0.006041492 0.005289124 0.011225415 32 6 0.000211840 -0.009968784 0.005189847 33 1 -0.001271801 0.004949601 -0.003098584 34 6 -0.000497049 0.007420785 -0.006539568 35 1 0.000741780 -0.004170193 0.002012479 36 6 -0.003550814 -0.004516314 -0.002959515 37 6 0.010143073 0.002932848 -0.007586297 38 1 0.000252667 -0.005761676 0.004212979 39 1 -0.000099640 0.000878935 0.003013445 40 1 -0.007996706 -0.001591290 -0.003354836 41 6 -0.000383713 0.010813828 0.004759508 42 1 0.001044112 -0.005988280 0.003812105 43 1 -0.005830015 -0.001270237 -0.005623420 44 1 0.006401774 -0.001628722 -0.004042198 45 6 -0.007996558 0.002357975 -0.006905776 46 1 0.000040109 -0.005495465 0.004388871 47 1 0.007569390 -0.002718542 0.001082545 48 1 0.000833700 0.005646844 0.005173600 49 6 0.005936359 -0.004598782 -0.004374729 50 1 -0.002203859 0.000909025 0.003546406 51 6 -0.003375392 -0.003037076 -0.005567027 52 1 0.004770630 0.002124914 0.005297441 53 6 0.006685860 0.002608059 0.007714603 54 1 -0.005208460 -0.001306866 -0.003797939 55 6 -0.001853476 0.002769630 0.000881324 56 6 0.009679292 -0.003128666 -0.003892184 57 1 -0.005969401 -0.000381348 -0.003120091 58 1 -0.003097521 -0.003124776 0.006707189 59 1 -0.001105689 0.007694352 0.000714207 60 6 0.002104873 -0.005406947 0.010741980 61 1 -0.005558712 -0.000547061 -0.004119112 62 1 0.001094773 0.007312923 -0.000423789 63 1 0.003817789 -0.001530479 -0.006197312 64 6 0.001875275 0.011304679 0.000354758 65 1 -0.005387519 -0.001281958 -0.004146340 66 1 0.003589628 -0.004541510 -0.004486636 67 1 -0.000656796 -0.006699530 0.009478302 68 6 0.003591990 0.003397547 0.000985314 69 6 -0.000018243 0.006125338 -0.010128676 70 1 0.000051494 -0.002983006 0.005599378 71 6 -0.003774112 -0.001870968 -0.002466640 72 1 0.003870797 0.002042589 0.003498211 73 6 -0.005673711 -0.006428176 0.000110810 74 1 0.003471454 0.004277290 -0.000448179 75 6 0.000419531 -0.003359958 0.007926268 76 1 -0.000236661 0.002698710 -0.004916566 77 6 0.004810557 0.001494345 0.005627894 78 1 -0.002991464 -0.000918115 -0.004635449 79 16 -0.024134583 0.003355579 0.019550920 ------------------------------------------------------------------- Cartesian Forces: Max 0.028066754 RMS 0.006151122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.145763025 RMS 0.012995081 Search for a local minimum. Step number 7 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.95D-02 DEPred=-1.82D-01 R= 2.72D-01 Trust test= 2.72D-01 RLast= 5.25D-01 DXMaxT set to 4.24D-01 ITU= 0 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.00230 0.00233 0.00306 0.00333 Eigenvalues --- 0.00342 0.00391 0.00400 0.00445 0.00448 Eigenvalues --- 0.00461 0.00462 0.00471 0.00533 0.00593 Eigenvalues --- 0.01053 0.01184 0.01352 0.01373 0.01390 Eigenvalues --- 0.01487 0.01537 0.01597 0.01721 0.01987 Eigenvalues --- 0.02148 0.02185 0.02201 0.02215 0.02237 Eigenvalues --- 0.02245 0.02272 0.02280 0.02282 0.02285 Eigenvalues --- 0.02312 0.02479 0.02503 0.02514 0.02551 Eigenvalues --- 0.02557 0.02595 0.02602 0.02656 0.03033 Eigenvalues --- 0.03193 0.04348 0.04389 0.04649 0.04665 Eigenvalues --- 0.04742 0.04856 0.05226 0.05246 0.05658 Eigenvalues --- 0.05663 0.05706 0.05710 0.05742 0.05744 Eigenvalues --- 0.05753 0.05780 0.05809 0.05810 0.05813 Eigenvalues --- 0.05818 0.05820 0.05831 0.05850 0.05862 Eigenvalues --- 0.05865 0.05886 0.05896 0.05899 0.05917 Eigenvalues --- 0.05980 0.05982 0.06392 0.09045 0.10402 Eigenvalues --- 0.12065 0.12780 0.14647 0.14971 0.14981 Eigenvalues --- 0.15074 0.15211 0.15243 0.15312 0.15901 Eigenvalues --- 0.15994 0.15996 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16011 0.16018 0.17034 0.17724 Eigenvalues --- 0.17921 0.18997 0.20897 0.21305 0.21990 Eigenvalues --- 0.21999 0.22533 0.22787 0.22889 0.23132 Eigenvalues --- 0.23282 0.23481 0.23551 0.23561 0.24314 Eigenvalues --- 0.24479 0.24770 0.24970 0.24980 0.24993 Eigenvalues --- 0.25061 0.26005 0.26325 0.27759 0.28657 Eigenvalues --- 0.28990 0.29174 0.29241 0.29636 0.29989 Eigenvalues --- 0.30083 0.30146 0.30597 0.31051 0.31514 Eigenvalues --- 0.32101 0.32539 0.32956 0.32995 0.40500 Eigenvalues --- 0.42128 0.42438 0.43886 0.44317 0.44337 Eigenvalues --- 0.45561 0.46630 0.46913 0.47997 0.48230 Eigenvalues --- 0.49068 0.49242 0.50050 0.50788 0.51263 Eigenvalues --- 0.51268 0.51280 0.51286 0.51308 0.51320 Eigenvalues --- 0.51327 0.51335 0.51338 0.51349 0.51362 Eigenvalues --- 0.51371 0.51381 0.51391 0.51397 0.51401 Eigenvalues --- 0.51423 0.51435 0.51442 0.51457 0.51467 Eigenvalues --- 0.51470 0.51474 0.51477 0.51485 0.51504 Eigenvalues --- 0.51536 0.53513 0.54828 0.56039 0.56450 Eigenvalues --- 0.57026 0.57584 0.57604 0.57621 0.57638 Eigenvalues --- 0.57653 0.57671 0.57699 0.57722 0.57733 Eigenvalues --- 0.57753 0.57806 0.58045 1.34430 3.63222 Eigenvalues --- 2135.11185 RFO step: Lambda=-3.79145506D-02 EMin= 1.03147254D-04 Quartic linear search produced a step of -0.31091. Iteration 1 RMS(Cart)= 0.24484576 RMS(Int)= 0.00945534 Iteration 2 RMS(Cart)= 0.02750249 RMS(Int)= 0.00068414 Iteration 3 RMS(Cart)= 0.00042095 RMS(Int)= 0.00064366 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00064366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09703 -0.00164 -0.01247 0.01767 0.00520 4.10223 R2 4.23864 -0.02981 -0.01257 0.00956 -0.00300 4.23564 R3 3.62261 0.00892 -0.00363 0.01312 0.00893 3.63154 R4 3.64166 0.00287 -0.00478 -0.01916 -0.02491 3.61675 R5 3.85677 0.00309 -0.00533 0.04034 0.03500 3.89177 R6 3.87674 -0.01925 0.00388 -0.02267 -0.01879 3.85795 R7 3.83746 0.00268 -0.00486 0.04629 0.04143 3.87889 R8 2.92882 0.00486 -0.00346 0.02138 0.01856 2.94738 R9 2.59888 -0.00318 -0.00100 -0.00622 -0.00784 2.59104 R10 2.62393 -0.00374 0.00022 -0.00736 -0.00721 2.61672 R11 2.59276 0.00865 -0.00236 0.01834 0.01578 2.60854 R12 2.63381 0.00091 -0.00215 0.00013 -0.00172 2.63209 R13 2.83920 0.00454 -0.00095 0.00959 0.00864 2.84784 R14 2.96450 -0.00100 -0.00229 0.01049 0.00940 2.97389 R15 2.58661 -0.00638 -0.00314 -0.00745 -0.01080 2.57582 R16 2.62001 -0.00160 -0.00051 -0.00278 -0.00330 2.61670 R17 2.59694 -0.00084 -0.00150 -0.00503 -0.00682 2.59011 R18 2.62798 0.00207 -0.00097 0.00562 0.00494 2.63292 R19 2.83874 0.00277 -0.00147 0.00542 0.00395 2.84269 R20 2.98324 -0.00239 -0.00336 -0.00110 -0.00446 2.97878 R21 2.53615 -0.00753 -0.00250 -0.01116 -0.01365 2.52249 R22 2.60573 -0.00112 0.00016 -0.00265 -0.00247 2.60326 R23 2.55331 -0.00753 -0.00352 -0.01125 -0.01478 2.53853 R24 2.61387 0.00216 -0.00111 0.00338 0.00226 2.61612 R25 2.83599 -0.00018 -0.00185 0.00480 0.00295 2.83893 R26 3.05143 0.00527 -0.00249 0.01939 0.01690 3.06833 R27 2.04152 0.00359 -0.02368 -0.01097 -0.03465 2.00687 R28 2.56796 -0.00340 -0.00353 -0.01071 -0.01387 2.55409 R29 2.03946 0.00279 -0.02349 -0.01222 -0.03571 2.00374 R30 2.89001 -0.00367 -0.00134 -0.01694 -0.01827 2.87173 R31 2.90427 0.00152 -0.00263 0.00187 -0.00075 2.90352 R32 2.91695 0.00185 -0.00240 0.00496 0.00256 2.91951 R33 2.05917 0.00720 -0.02043 0.00089 -0.01954 2.03963 R34 2.05712 0.00631 -0.02030 -0.00008 -0.02037 2.03674 R35 2.05774 0.00463 -0.01979 -0.00579 -0.02557 2.03217 R36 2.05933 0.00726 -0.02043 0.00072 -0.01972 2.03962 R37 2.06242 0.00758 -0.02063 0.00125 -0.01938 2.04304 R38 2.05879 0.00539 -0.02052 -0.00096 -0.02148 2.03732 R39 2.05858 0.00705 -0.02034 0.00054 -0.01980 2.03878 R40 2.06074 0.00747 -0.02059 0.00105 -0.01954 2.04120 R41 2.05658 0.00599 -0.02003 -0.00156 -0.02160 2.03498 R42 2.04106 0.00351 -0.02353 -0.01100 -0.03453 2.00653 R43 2.57437 -0.00350 -0.00449 -0.00852 -0.01253 2.56185 R44 2.03891 0.00280 -0.02326 -0.01205 -0.03531 2.00360 R45 2.89791 -0.00376 -0.00028 -0.01661 -0.01689 2.88102 R46 2.91658 -0.00083 -0.00135 -0.00519 -0.00654 2.91004 R47 2.90701 0.00277 -0.00333 0.00765 0.00432 2.91134 R48 2.05919 0.00713 -0.02038 0.00078 -0.01959 2.03960 R49 2.05607 0.00244 -0.01939 -0.01059 -0.02998 2.02609 R50 2.05978 0.00835 -0.02074 0.00336 -0.01739 2.04239 R51 2.06029 0.00704 -0.02062 0.00024 -0.02037 2.03991 R52 2.05590 0.00814 -0.02042 0.00465 -0.01577 2.04013 R53 2.06292 0.00751 -0.02077 0.00102 -0.01974 2.04317 R54 2.05818 0.00702 -0.02020 0.00063 -0.01958 2.03861 R55 2.05654 0.00606 -0.02011 -0.00171 -0.02182 2.03472 R56 2.06138 0.00748 -0.02070 0.00103 -0.01967 2.04171 R57 2.04237 0.00403 -0.02374 -0.01055 -0.03429 2.00808 R58 2.04410 0.00402 -0.02387 -0.01040 -0.03427 2.00983 R59 2.57950 0.00054 -0.00313 -0.00066 -0.00378 2.57571 R60 2.04041 0.00324 -0.02344 -0.01149 -0.03493 2.00548 R61 2.89436 0.00102 -0.00365 0.00183 -0.00182 2.89254 R62 2.90968 0.00005 -0.00128 -0.00088 -0.00216 2.90753 R63 2.90412 0.00109 -0.00231 -0.00001 -0.00232 2.90180 R64 2.05672 0.00674 -0.02024 0.00006 -0.02018 2.03654 R65 2.05689 0.00760 -0.02019 0.00200 -0.01819 2.03870 R66 2.06174 0.00734 -0.02064 0.00101 -0.01962 2.04212 R67 2.05801 0.00691 -0.02036 0.00012 -0.02024 2.03777 R68 2.06037 0.00717 -0.02052 0.00090 -0.01961 2.04076 R69 2.06068 0.00678 -0.02048 -0.00015 -0.02063 2.04005 R70 2.05948 0.00685 -0.02041 0.00063 -0.01978 2.03970 R71 2.06115 0.00684 -0.02079 0.00029 -0.02050 2.04065 R72 2.05123 0.01155 -0.01910 0.00335 -0.01575 2.03547 R73 2.67515 -0.00110 -0.00158 -0.00335 -0.00492 2.67023 R74 2.66497 -0.00182 -0.00495 -0.00666 -0.01160 2.65336 R75 2.05582 0.00634 -0.02524 -0.00725 -0.03249 2.02333 R76 2.64673 -0.00218 -0.00439 -0.00626 -0.01065 2.63609 R77 2.05218 0.00556 -0.02483 -0.00811 -0.03295 2.01923 R78 2.65470 -0.00244 -0.00966 -0.00950 -0.01917 2.63554 R79 2.05098 0.00549 -0.02468 -0.00816 -0.03284 2.01814 R80 2.64903 -0.00255 -0.00274 -0.00691 -0.00965 2.63938 R81 2.05119 0.00561 -0.02469 -0.00799 -0.03268 2.01851 R82 2.65636 -0.00172 -0.00273 -0.00480 -0.00754 2.64882 R83 2.05353 0.00548 -0.02490 -0.00827 -0.03317 2.02035 A1 1.96008 -0.09435 -0.01355 -0.10825 -0.12236 1.83773 A2 2.54367 0.04784 -0.00473 0.11362 0.10925 2.65292 A3 1.33109 0.03647 -0.00624 -0.02558 -0.03229 1.29879 A4 1.53181 0.05329 0.01445 0.03435 0.05164 1.58345 A5 1.44708 0.00430 0.00278 0.08992 0.09388 1.54095 A6 2.25255 -0.11989 0.00689 -0.22561 -0.21872 2.03383 A7 1.90069 0.00123 -0.01067 0.06551 0.05484 1.95553 A8 1.93834 -0.14576 -0.05065 0.14982 0.09916 2.03750 A9 2.15500 0.00211 -0.00150 0.01311 0.01105 2.16605 A10 2.19207 -0.00430 0.00350 -0.01196 -0.00803 2.18405 A11 1.91784 0.00199 -0.00128 0.00242 0.00093 1.91877 A12 1.91442 -0.00372 -0.00038 -0.00508 -0.00604 1.90838 A13 2.25615 0.01288 -0.00254 0.03828 0.03595 2.29211 A14 2.10742 -0.00900 0.00287 -0.03096 -0.02793 2.07949 A15 2.16033 -0.00417 -0.00325 -0.01344 -0.01635 2.14398 A16 2.20844 0.00217 0.00300 0.00907 0.01264 2.22109 A17 1.91386 0.00194 0.00033 0.00475 0.00406 1.91792 A18 1.90443 -0.00112 -0.00087 0.00041 -0.00164 1.90278 A19 2.26486 0.00196 -0.00047 -0.00108 -0.00172 2.26314 A20 2.11377 -0.00090 0.00135 -0.00024 0.00085 2.11462 A21 2.28329 -0.00851 -0.00574 -0.00978 -0.01560 2.26769 A22 2.13086 0.00479 0.00707 0.00205 0.00904 2.13990 A23 1.86902 0.00372 -0.00139 0.00765 0.00620 1.87522 A24 1.88189 -0.00035 0.00051 -0.00215 -0.00167 1.88022 A25 2.24973 -0.00459 -0.00376 -0.00518 -0.00893 2.24080 A26 2.15139 0.00494 0.00321 0.00721 0.01042 2.16181 A27 1.80799 0.00527 0.00290 0.05522 0.05751 1.86550 A28 1.94193 -0.00259 -0.00767 -0.01477 -0.02147 1.92046 A29 1.95021 -0.00389 0.00067 -0.01857 -0.01882 1.93139 A30 1.90384 -0.00307 -0.00611 -0.03640 -0.04155 1.86229 A31 1.95164 -0.00161 0.00018 0.01487 0.01469 1.96633 A32 1.90657 0.00561 0.00913 0.00070 0.00946 1.91603 A33 2.02362 -0.01115 -0.00521 -0.03502 -0.04093 1.98269 A34 2.39739 0.01188 0.00418 0.03469 0.03926 2.43665 A35 1.84208 -0.00102 0.00062 -0.00202 -0.00106 1.84102 A36 2.18059 -0.00606 0.00313 -0.02923 -0.02613 2.15446 A37 1.87254 0.00130 -0.00004 0.00693 0.00653 1.87907 A38 2.22990 0.00475 -0.00310 0.02282 0.01970 2.24960 A39 1.87383 0.00148 0.00099 0.00083 0.00189 1.87572 A40 2.18307 -0.00508 0.00231 -0.02042 -0.01817 2.16489 A41 2.22625 0.00361 -0.00329 0.01968 0.01632 2.24257 A42 1.92785 0.00110 -0.00038 0.01217 0.01197 1.93982 A43 1.91022 -0.00173 0.00093 -0.01221 -0.01133 1.89889 A44 1.86675 0.00300 -0.00104 0.02806 0.02713 1.89388 A45 1.94806 0.00234 -0.00081 0.00199 0.00105 1.94911 A46 1.89312 -0.00399 0.00111 -0.02835 -0.02734 1.86577 A47 1.91601 -0.00071 0.00019 -0.00063 -0.00055 1.91546 A48 1.89570 -0.00138 0.00155 -0.00562 -0.00425 1.89145 A49 1.93022 0.00712 -0.00297 0.03921 0.03623 1.96645 A50 1.91000 -0.00346 0.00084 -0.02134 -0.02054 1.88947 A51 1.90688 -0.00201 0.00052 -0.00618 -0.00579 1.90109 A52 1.91479 0.00029 -0.00036 -0.00687 -0.00745 1.90734 A53 1.90619 -0.00057 0.00043 0.00060 0.00117 1.90736 A54 1.90316 0.00004 0.00046 0.00380 0.00423 1.90740 A55 1.91328 0.00165 -0.00076 0.01110 0.01029 1.92357 A56 1.91915 0.00304 -0.00096 0.01317 0.01214 1.93129 A57 1.90868 -0.00157 0.00041 -0.01172 -0.01131 1.89737 A58 1.91152 -0.00148 0.00031 -0.00888 -0.00860 1.90292 A59 1.90798 -0.00170 0.00054 -0.00759 -0.00714 1.90084 A60 1.89971 -0.00143 0.00120 -0.00730 -0.00605 1.89366 A61 1.91238 0.00174 -0.00052 0.01162 0.01087 1.92324 A62 1.92468 0.00644 -0.00256 0.03714 0.03437 1.95905 A63 1.91393 -0.00110 0.00009 -0.01149 -0.01137 1.90256 A64 1.90703 -0.00325 0.00103 -0.02186 -0.02077 1.88626 A65 1.90607 -0.00243 0.00077 -0.00835 -0.00803 1.89804 A66 2.05366 -0.00215 -0.00313 -0.00886 -0.01400 2.03966 A67 2.37487 0.00174 0.00306 0.00356 0.00756 2.38242 A68 1.85321 0.00022 -0.00006 0.00220 0.00144 1.85465 A69 2.18269 -0.00481 0.00330 -0.02316 -0.02002 2.16267 A70 1.87221 -0.00024 -0.00056 0.00073 -0.00034 1.87187 A71 2.22807 0.00505 -0.00274 0.02330 0.02037 2.24844 A72 1.87711 -0.00059 0.00101 -0.00028 0.00041 1.87752 A73 2.18041 -0.00350 0.00215 -0.01595 -0.01420 2.16621 A74 2.22562 0.00412 -0.00315 0.01663 0.01305 2.23867 A75 1.93181 0.00217 -0.00012 0.01662 0.01636 1.94817 A76 1.90417 -0.00287 0.00005 -0.02768 -0.02769 1.87649 A77 1.88142 0.00251 -0.00046 0.03190 0.03157 1.91299 A78 1.92376 -0.00008 -0.00006 -0.01097 -0.01099 1.91277 A79 1.90917 -0.00285 0.00029 -0.01885 -0.01878 1.89040 A80 1.91297 0.00118 0.00029 0.00998 0.01028 1.92325 A81 1.89443 -0.00163 0.00164 -0.00726 -0.00562 1.88881 A82 1.91487 0.00073 -0.00038 0.00291 0.00245 1.91733 A83 1.92338 0.00409 -0.00180 0.02322 0.02135 1.94474 A84 1.91350 -0.00080 -0.00009 -0.01052 -0.01062 1.90288 A85 1.90877 -0.00145 0.00027 -0.00685 -0.00657 1.90220 A86 1.90880 -0.00097 0.00036 -0.00169 -0.00146 1.90734 A87 1.89970 0.00010 0.00070 0.00406 0.00474 1.90444 A88 1.92058 0.00106 -0.00072 0.00027 -0.00046 1.92012 A89 1.91227 0.00230 -0.00071 0.01392 0.01320 1.92547 A90 1.90941 -0.00049 0.00002 0.00061 0.00062 1.91004 A91 1.91174 -0.00171 0.00033 -0.01212 -0.01181 1.89992 A92 1.91007 -0.00127 0.00039 -0.00678 -0.00640 1.90367 A93 1.89819 -0.00141 0.00124 -0.00744 -0.00615 1.89205 A94 1.92513 0.00634 -0.00260 0.03682 0.03401 1.95914 A95 1.91500 0.00196 -0.00079 0.01257 0.01155 1.92655 A96 1.90661 -0.00329 0.00110 -0.02247 -0.02130 1.88530 A97 1.91253 -0.00115 0.00016 -0.01121 -0.01102 1.90152 A98 1.90632 -0.00250 0.00088 -0.00862 -0.00819 1.89812 A99 1.91571 0.00121 0.00092 0.00104 0.00197 1.91768 A100 2.18171 -0.00172 -0.00019 -0.00763 -0.00779 2.17392 A101 2.18570 0.00051 -0.00085 0.00664 0.00582 2.19151 A102 2.16730 -0.00417 0.00312 -0.02759 -0.02449 2.14281 A103 1.89629 -0.00440 0.00082 -0.00906 -0.00824 1.88805 A104 2.21943 0.00857 -0.00400 0.03687 0.03285 2.25228 A105 1.86185 -0.00019 -0.00088 0.00244 0.00155 1.86340 A106 2.18681 -0.00572 0.00378 -0.03044 -0.02665 2.16016 A107 2.23451 0.00591 -0.00290 0.02801 0.02512 2.25963 A108 1.89683 0.00091 -0.00024 0.00724 0.00703 1.90386 A109 1.88033 -0.00027 0.00098 -0.00254 -0.00156 1.87877 A110 1.87259 0.00005 -0.00134 0.01101 0.00970 1.88229 A111 1.92359 -0.00056 0.00016 -0.00115 -0.00103 1.92256 A112 1.94769 -0.00083 -0.00146 -0.00831 -0.00981 1.93787 A113 1.94034 0.00075 0.00190 -0.00540 -0.00354 1.93680 A114 1.89992 -0.00099 0.00124 -0.00668 -0.00540 1.89452 A115 1.92327 0.00306 -0.00212 0.01756 0.01532 1.93859 A116 1.91674 0.00250 -0.00113 0.01547 0.01422 1.93096 A117 1.90905 -0.00163 0.00065 -0.01194 -0.01126 1.89779 A118 1.91040 -0.00165 0.00055 -0.01332 -0.01273 1.89768 A119 1.90439 -0.00133 0.00082 -0.00139 -0.00083 1.90356 A120 1.90206 -0.00057 0.00089 -0.00192 -0.00101 1.90105 A121 1.91209 0.00212 -0.00069 0.01463 0.01381 1.92591 A122 1.91813 0.00374 -0.00144 0.02116 0.01960 1.93774 A123 1.91320 -0.00116 0.00011 -0.00960 -0.00949 1.90372 A124 1.91037 -0.00215 0.00057 -0.01525 -0.01466 1.89570 A125 1.90795 -0.00199 0.00056 -0.00907 -0.00874 1.89921 A126 1.90303 -0.00022 0.00078 -0.00194 -0.00115 1.90188 A127 1.91811 0.00306 -0.00084 0.01416 0.01326 1.93137 A128 1.91347 0.00153 -0.00114 0.01231 0.01110 1.92458 A129 1.91194 -0.00203 0.00058 -0.01549 -0.01489 1.89704 A130 1.90982 -0.00064 -0.00008 -0.00325 -0.00334 1.90648 A131 1.90743 -0.00172 0.00070 -0.00585 -0.00529 1.90214 A132 2.07502 -0.00039 0.00057 0.00165 0.00220 2.07722 A133 2.16157 0.00201 0.00096 0.00715 0.00808 2.16965 A134 2.04590 -0.00165 -0.00152 -0.00920 -0.01072 2.03518 A135 2.08130 -0.00136 -0.00003 -0.00730 -0.00733 2.07397 A136 2.11870 0.00239 0.00026 0.01258 0.01284 2.13154 A137 2.08318 -0.00103 -0.00023 -0.00528 -0.00551 2.07767 A138 2.08701 0.00156 -0.00051 0.00968 0.00917 2.09618 A139 2.09984 -0.00171 0.00128 -0.00774 -0.00646 2.09338 A140 2.09633 0.00016 -0.00077 -0.00194 -0.00271 2.09362 A141 2.10262 -0.00070 -0.00013 -0.00462 -0.00475 2.09787 A142 2.08345 0.00033 -0.00006 0.00002 -0.00005 2.08340 A143 2.09711 0.00036 0.00019 0.00461 0.00480 2.10191 A144 2.09764 -0.00054 -0.00014 -0.00358 -0.00372 2.09392 A145 2.09227 0.00103 -0.00005 0.00496 0.00491 2.09718 A146 2.09327 -0.00049 0.00019 -0.00137 -0.00119 2.09208 A147 2.12565 -0.00038 0.00009 -0.00060 -0.00050 2.12515 A148 2.08378 0.00131 -0.00055 0.00443 0.00388 2.08766 A149 2.07374 -0.00093 0.00046 -0.00384 -0.00338 2.07036 A150 3.29117 -0.05788 -0.01979 -0.13384 -0.15465 3.13652 A151 3.07291 0.01698 -0.00030 0.01725 0.01003 3.08294 D1 -0.53959 0.00588 0.01248 0.05617 0.06528 -0.47432 D2 -2.66600 0.00591 0.01311 0.03483 0.04777 -2.61823 D3 2.67068 -0.01110 0.01278 0.03892 0.05525 2.72593 D4 -0.06306 -0.05468 0.00630 0.10271 0.10973 0.04668 D5 2.57946 -0.01527 0.00243 0.20160 0.20331 2.78277 D6 0.19902 -0.02578 0.00466 -0.04069 -0.03616 0.16286 D7 3.08815 -0.02862 0.00189 -0.05820 -0.05629 3.03186 D8 -2.03728 0.02090 0.01168 -0.00270 0.00359 -2.03369 D9 0.85185 0.01807 0.00891 -0.02021 -0.01654 0.83531 D10 1.11679 0.00119 0.00247 -0.06733 -0.06299 1.05380 D11 -2.27727 -0.00165 -0.00030 -0.08484 -0.08312 -2.36038 D12 1.69206 0.02373 -0.00811 0.14498 0.13703 1.82909 D13 -1.38218 0.02812 -0.00524 0.21678 0.21172 -1.17046 D14 -0.97124 -0.00660 -0.00457 0.05117 0.04746 -0.92377 D15 2.23770 -0.00222 -0.00170 0.12297 0.12215 2.35986 D16 1.09243 -0.09981 -0.03651 0.03779 0.00128 1.09371 D17 -0.58801 0.00026 -0.00429 0.00760 0.00294 -0.58506 D18 1.45515 -0.00161 -0.01336 -0.01104 -0.02452 1.43063 D19 -2.69176 0.00100 -0.00664 -0.03402 -0.04024 -2.73200 D20 2.32837 -0.00070 0.00007 0.02973 0.02870 2.35707 D21 -1.91165 -0.00256 -0.00899 0.01109 0.00123 -1.91042 D22 0.22462 0.00005 -0.00227 -0.01188 -0.01449 0.21013 D23 -0.45504 -0.00081 0.00196 0.04850 0.05004 -0.40500 D24 2.86310 -0.00120 0.00306 0.05379 0.05553 2.91862 D25 2.88087 0.00075 -0.00235 0.03134 0.02896 2.90983 D26 -0.08418 0.00036 -0.00125 0.03663 0.03444 -0.04974 D27 0.23786 0.00043 -0.00229 -0.02670 -0.02863 0.20923 D28 -2.88584 0.00040 -0.00190 -0.05673 -0.05713 -2.94297 D29 -3.10314 -0.00027 0.00147 -0.00560 -0.00464 -3.10778 D30 0.05634 -0.00031 0.00186 -0.03563 -0.03314 0.02320 D31 -2.82546 0.00352 0.00344 -0.00374 0.00050 -2.82495 D32 0.08083 -0.00034 0.00020 -0.02396 -0.02307 0.05776 D33 0.42670 0.00257 0.00376 -0.02493 -0.02111 0.40559 D34 -2.95020 -0.00129 0.00053 -0.04515 -0.04468 -2.99488 D35 -0.04816 0.00001 0.00098 0.00241 0.00318 -0.04498 D36 3.10205 -0.00059 -0.00011 -0.00706 -0.00718 3.09487 D37 2.99387 0.00246 0.00030 0.02644 0.02628 3.02015 D38 -0.13910 0.00185 -0.00079 0.01698 0.01593 -0.12317 D39 0.21514 0.00201 -0.00077 0.01424 0.01351 0.22865 D40 -1.93644 -0.00050 -0.00013 0.01190 0.01196 -1.92448 D41 2.27206 -0.00042 -0.00026 0.00326 0.00335 2.27541 D42 -2.80528 0.00048 -0.00019 -0.01102 -0.01155 -2.81683 D43 1.32633 -0.00203 0.00046 -0.01336 -0.01310 1.31323 D44 -0.74836 -0.00196 0.00033 -0.02201 -0.02171 -0.77007 D45 0.75064 -0.00011 0.00338 -0.00409 -0.00092 0.74971 D46 -1.31904 0.00154 0.01348 0.00083 0.01447 -1.30457 D47 2.85342 -0.00239 0.00605 0.01493 0.02136 2.87478 D48 -2.35149 0.00178 0.00013 -0.01750 -0.01709 -2.36857 D49 1.86202 0.00343 0.01024 -0.01258 -0.00169 1.86033 D50 -0.24870 -0.00051 0.00281 0.00152 0.00519 -0.24351 D51 0.16649 0.00271 0.00084 -0.04176 -0.04056 0.12593 D52 -3.02374 -0.00037 -0.00105 -0.09343 -0.09360 -3.11734 D53 -3.00878 0.00113 0.00366 -0.03016 -0.02661 -3.03539 D54 0.08418 -0.00194 0.00177 -0.08182 -0.07965 0.00453 D55 -0.07231 -0.00137 0.00167 0.02261 0.02447 -0.04784 D56 3.04832 -0.00119 0.00102 0.06527 0.06558 3.11390 D57 3.10412 0.00042 -0.00114 0.01115 0.01046 3.11458 D58 -0.05843 0.00060 -0.00179 0.05381 0.05157 -0.00686 D59 3.00116 -0.00148 -0.00382 0.01276 0.00796 3.00912 D60 -0.07833 0.00264 -0.00106 0.07929 0.07779 -0.00054 D61 -0.12324 0.00272 -0.00475 0.07500 0.06945 -0.05379 D62 3.08045 0.00683 -0.00199 0.14152 0.13928 -3.06345 D63 0.04378 -0.00230 -0.00000 -0.04752 -0.04745 -0.00367 D64 -3.10634 0.00044 0.00015 0.00045 0.00045 -3.10590 D65 -3.11325 -0.00603 0.00082 -0.10340 -0.10278 3.06716 D66 0.01982 -0.00329 0.00096 -0.05543 -0.05488 -0.03506 D67 -0.33915 0.00026 -0.00058 0.01873 0.01826 -0.32089 D68 1.78058 -0.00033 -0.00069 -0.00245 -0.00320 1.77738 D69 -2.42648 0.00091 -0.00058 0.01232 0.01124 -2.41524 D70 2.82142 0.00489 -0.00159 0.08740 0.08623 2.90765 D71 -1.34204 0.00430 -0.00170 0.06623 0.06477 -1.27727 D72 0.73409 0.00554 -0.00159 0.08100 0.07921 0.81330 D73 0.16916 -0.00134 -0.00164 -0.05210 -0.05395 0.11521 D74 2.15303 0.00181 -0.00560 -0.01464 -0.02010 2.13293 D75 -1.99212 0.00142 -0.00356 -0.01894 -0.02236 -2.01448 D76 -2.96719 -0.00101 0.00424 -0.03008 -0.02609 -2.99328 D77 -0.98331 0.00214 0.00029 0.00738 0.00776 -0.97556 D78 1.15472 0.00175 0.00233 0.00308 0.00549 1.16022 D79 -3.14031 -0.00027 0.00959 -0.00170 0.00778 -3.13253 D80 -0.01027 0.00007 0.00342 0.00339 0.00677 -0.00350 D81 -0.00337 -0.00055 0.00448 -0.02122 -0.01680 -0.02017 D82 3.12667 -0.00021 -0.00169 -0.01613 -0.01781 3.10886 D83 0.01644 -0.00042 -0.00427 -0.01255 -0.01680 -0.00036 D84 3.13951 -0.00039 -0.00744 0.00005 -0.00764 3.13187 D85 -3.12100 -0.00012 0.00047 0.00493 0.00565 -3.11535 D86 0.00207 -0.00010 -0.00270 0.01752 0.01482 0.01689 D87 0.00338 0.00097 -0.00456 0.01686 0.01228 0.01566 D88 -3.12663 0.00065 0.00162 0.01186 0.01342 -3.11321 D89 3.12568 0.00101 -0.00661 0.01003 0.00350 3.12918 D90 -0.00432 0.00069 -0.00043 0.00504 0.00464 0.00031 D91 -0.00200 -0.00100 0.00275 -0.00557 -0.00277 -0.00477 D92 -3.13841 -0.00046 0.00026 -0.00724 -0.00684 3.13794 D93 -3.12564 -0.00092 0.00479 0.00094 0.00577 -3.11987 D94 0.02113 -0.00037 0.00229 -0.00073 0.00170 0.02284 D95 0.05035 0.00131 0.00187 0.02400 0.02588 0.07622 D96 2.13446 0.00099 0.00248 0.02522 0.02768 2.16214 D97 -2.05812 0.00176 0.00452 0.02349 0.02796 -2.03016 D98 -3.11321 0.00128 -0.00052 0.01611 0.01564 -3.09757 D99 -1.02910 0.00097 0.00009 0.01734 0.01745 -1.01165 D100 1.06151 0.00173 0.00213 0.01560 0.01773 1.07924 D101 1.11151 0.00097 0.00273 0.02006 0.02215 1.13366 D102 -1.98887 0.00169 0.00257 0.03196 0.03394 -1.95493 D103 -0.90615 -0.00212 -0.00145 -0.04660 -0.04748 -0.95363 D104 2.27665 -0.00140 -0.00162 -0.03470 -0.03569 2.24096 D105 -3.01529 -0.00100 -0.00008 -0.01096 -0.01107 -3.02636 D106 0.16751 -0.00028 -0.00025 0.00094 0.00072 0.16824 D107 -0.00493 0.00038 -0.00173 0.02026 0.01823 0.01330 D108 3.12776 0.00095 -0.00058 0.02977 0.02897 -3.12646 D109 -3.12797 0.00048 -0.00142 -0.01017 -0.01169 -3.13967 D110 0.00472 0.00106 -0.00027 -0.00066 -0.00096 0.00376 D111 3.13482 -0.00058 0.00005 -0.00124 -0.00120 3.13362 D112 -1.05591 0.00039 -0.00015 0.01135 0.01124 -1.04467 D113 1.04478 0.00194 -0.00095 0.02304 0.02197 1.06674 D114 -1.01892 -0.00041 0.00041 -0.00694 -0.00655 -1.02547 D115 1.07354 0.00056 0.00021 0.00565 0.00588 1.07943 D116 -3.10895 0.00211 -0.00059 0.01734 0.01661 -3.09234 D117 1.09416 -0.00247 0.00087 -0.02531 -0.02434 1.06981 D118 -3.09657 -0.00150 0.00067 -0.01272 -0.01191 -3.10848 D119 -0.99588 0.00005 -0.00013 -0.00102 -0.00118 -0.99706 D120 -3.13320 0.00038 -0.00012 -0.00100 -0.00109 -3.13429 D121 -1.04414 -0.00052 0.00020 -0.00632 -0.00611 -1.05025 D122 1.05390 0.00032 -0.00020 -0.00049 -0.00065 1.05326 D123 1.01040 -0.00138 0.00026 -0.00927 -0.00907 1.00134 D124 3.09947 -0.00228 0.00059 -0.01459 -0.01409 3.08538 D125 -1.08568 -0.00144 0.00018 -0.00876 -0.00863 -1.09430 D126 -1.08929 0.00258 -0.00073 0.02547 0.02478 -1.06451 D127 0.99977 0.00168 -0.00041 0.02015 0.01976 1.01954 D128 3.09781 0.00252 -0.00081 0.02598 0.02523 3.12304 D129 3.13790 0.00021 0.00001 0.00814 0.00825 -3.13704 D130 -1.05246 -0.00097 0.00053 -0.00334 -0.00283 -1.05529 D131 1.04611 0.00118 -0.00045 0.01699 0.01679 1.06290 D132 -1.06576 0.00102 -0.00042 0.02285 0.02229 -1.04347 D133 1.02706 -0.00015 0.00010 0.01137 0.01121 1.03828 D134 3.12564 0.00199 -0.00088 0.03171 0.03083 -3.12672 D135 1.06697 0.00093 -0.00060 0.00689 0.00630 1.07327 D136 -3.12339 -0.00024 -0.00008 -0.00459 -0.00477 -3.12817 D137 -1.02482 0.00190 -0.00105 0.01575 0.01484 -1.00998 D138 0.00860 0.00092 0.00103 -0.00366 -0.00228 0.00632 D139 -3.12418 -0.00186 0.00085 -0.05303 -0.05261 3.10640 D140 3.12852 0.00095 0.00047 0.03971 0.04086 -3.11381 D141 -0.00426 -0.00183 0.00028 -0.00966 -0.00947 -0.01373 D142 -3.12660 -0.00131 0.00003 -0.02032 -0.02033 3.13625 D143 -1.03602 -0.00283 0.00069 -0.03578 -0.03515 -1.07117 D144 1.06671 -0.00097 -0.00023 -0.02134 -0.02157 1.04514 D145 1.04845 0.00092 0.00008 0.01072 0.01096 1.05941 D146 3.13903 -0.00060 0.00074 -0.00473 -0.00386 3.13518 D147 -1.04143 0.00125 -0.00018 0.00971 0.00973 -1.03170 D148 -1.05604 0.00132 -0.00042 0.01725 0.01670 -1.03934 D149 1.03455 -0.00020 0.00024 0.00179 0.00188 1.03643 D150 3.13727 0.00165 -0.00068 0.01623 0.01546 -3.13045 D151 3.13058 -0.00006 0.00019 0.00471 0.00474 3.13532 D152 -1.06038 0.00004 0.00021 0.00812 0.00816 -1.05222 D153 1.04050 0.00058 -0.00021 0.00871 0.00833 1.04883 D154 -1.02799 0.00072 0.00004 0.00045 0.00068 -1.02731 D155 1.06424 0.00083 0.00006 0.00386 0.00410 1.06834 D156 -3.11808 0.00137 -0.00036 0.00445 0.00427 -3.11381 D157 1.07421 -0.00210 0.00054 -0.02345 -0.02292 1.05130 D158 -3.11674 -0.00200 0.00056 -0.02003 -0.01950 -3.13624 D159 -1.01587 -0.00145 0.00014 -0.01945 -0.01933 -1.03520 D160 3.13972 0.00064 0.00022 0.00093 0.00095 3.14067 D161 -1.05287 -0.00045 0.00076 -0.00902 -0.00859 -1.06146 D162 1.04796 0.00173 -0.00027 0.01161 0.01128 1.05923 D163 1.03809 -0.00183 0.00046 -0.02726 -0.02672 1.01138 D164 3.12869 -0.00291 0.00101 -0.03721 -0.03626 3.09243 D165 -1.05367 -0.00074 -0.00002 -0.01658 -0.01639 -1.07006 D166 -1.07296 -0.00068 0.00018 -0.00817 -0.00786 -1.08082 D167 1.01764 -0.00177 0.00072 -0.01811 -0.01740 1.00023 D168 3.11846 0.00040 -0.00031 0.00252 0.00246 3.12092 D169 -0.00004 0.00068 -0.00004 -0.00732 -0.00734 -0.00738 D170 3.13618 0.00007 0.00254 -0.00582 -0.00317 3.13301 D171 3.12232 0.00052 -0.00318 0.00485 0.00176 3.12408 D172 -0.02464 -0.00009 -0.00060 0.00636 0.00592 -0.01871 D173 3.14068 -0.00010 0.00129 -0.00626 -0.00496 3.13572 D174 -1.04895 -0.00086 0.00156 -0.01440 -0.01290 -1.06186 D175 1.04942 0.00101 0.00054 0.00479 0.00541 1.05483 D176 1.08382 0.00001 0.00016 -0.00683 -0.00667 1.07716 D177 -3.10581 -0.00075 0.00043 -0.01497 -0.01461 -3.12042 D178 -1.00744 0.00112 -0.00060 0.00422 0.00371 -1.00373 D179 -1.08098 0.00003 -0.00137 0.00688 0.00550 -1.07548 D180 1.01257 -0.00072 -0.00109 -0.00126 -0.00244 1.01013 D181 3.11094 0.00114 -0.00212 0.01794 0.01588 3.12682 D182 -3.14138 -0.00009 -0.00010 0.00152 0.00142 -3.13996 D183 -1.04819 -0.00057 0.00016 -0.00256 -0.00247 -1.05065 D184 1.04844 0.00063 -0.00048 0.00855 0.00813 1.05657 D185 -1.07437 0.00053 0.00028 0.00810 0.00839 -1.06598 D186 1.01882 0.00004 0.00054 0.00402 0.00450 1.02332 D187 3.11545 0.00124 -0.00010 0.01513 0.01510 3.13055 D188 1.09467 -0.00040 -0.00013 -0.00725 -0.00739 1.08728 D189 -3.09532 -0.00089 0.00012 -0.01133 -0.01128 -3.10660 D190 -0.99869 0.00031 -0.00051 -0.00022 -0.00068 -0.99937 D191 -3.13873 0.00034 -0.00122 0.00966 0.00844 -3.13029 D192 -1.04285 -0.00041 -0.00054 -0.00190 -0.00249 -1.04535 D193 1.05398 0.00033 -0.00091 0.00740 0.00651 1.06049 D194 1.06846 -0.00032 0.00073 -0.00126 -0.00049 1.06796 D195 -3.11885 -0.00107 0.00141 -0.01283 -0.01143 -3.13028 D196 -1.02202 -0.00033 0.00104 -0.00352 -0.00242 -1.02444 D197 -1.08689 0.00046 0.00020 0.01021 0.01040 -1.07648 D198 1.00899 -0.00030 0.00088 -0.00135 -0.00053 1.00846 D199 3.10582 0.00045 0.00051 0.00795 0.00848 3.11430 D200 0.00789 0.00054 -0.00029 0.00804 0.00771 0.01560 D201 -3.13475 0.00078 -0.00042 0.01132 0.01086 -3.12389 D202 3.11099 -0.00005 -0.00008 -0.00271 -0.00276 3.10823 D203 -0.03165 0.00019 -0.00021 0.00057 0.00038 -0.03126 D204 3.13378 -0.00094 0.00040 -0.01269 -0.01229 3.12149 D205 -0.00540 -0.00070 0.00036 -0.00971 -0.00934 -0.01474 D206 0.03276 -0.00026 0.00019 -0.00120 -0.00102 0.03174 D207 -3.10642 -0.00002 0.00015 0.00177 0.00192 -3.10449 D208 -3.13313 -0.00015 0.00011 -0.00160 -0.00150 -3.13463 D209 0.00859 -0.00005 0.00008 -0.00003 0.00004 0.00862 D210 0.00742 0.00009 -0.00002 0.00168 0.00166 0.00907 D211 -3.13405 0.00019 -0.00005 0.00325 0.00319 -3.13086 D212 -3.12474 -0.00028 0.00013 -0.00359 -0.00345 -3.12818 D213 0.01463 -0.00004 0.00007 0.00005 0.00012 0.01475 D214 0.01698 -0.00017 0.00010 -0.00201 -0.00192 0.01507 D215 -3.12683 0.00006 0.00003 0.00163 0.00165 -3.12518 D216 3.13017 -0.00014 -0.00002 -0.00259 -0.00260 3.12757 D217 -0.01361 0.00000 -0.00007 -0.00052 -0.00059 -0.01419 D218 -0.01364 0.00009 -0.00008 0.00103 0.00096 -0.01268 D219 3.12577 0.00023 -0.00013 0.00310 0.00297 3.12874 D220 -0.01070 0.00012 -0.00010 0.00093 0.00084 -0.00987 D221 3.12849 -0.00012 -0.00006 -0.00201 -0.00207 3.12642 D222 3.12871 0.00026 -0.00015 0.00300 0.00285 3.13156 D223 -0.01528 0.00002 -0.00011 0.00005 -0.00006 -0.01534 Item Value Threshold Converged? Maximum Force 0.145763 0.000450 NO RMS Force 0.012995 0.000300 NO Maximum Displacement 1.363806 0.001800 NO RMS Displacement 0.263665 0.001200 NO Predicted change in Energy=-2.899503D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.718245 -0.815978 0.151958 2 16 0 -1.557355 0.030886 -1.662189 3 16 0 -4.985674 -0.081342 0.068883 4 16 0 -3.707758 0.977848 1.257552 5 16 0 -2.068040 -0.129224 1.804323 6 7 0 1.797448 -0.247827 1.167464 7 7 0 0.958620 -1.645786 2.629639 8 7 0 1.665776 -0.626130 -1.317413 9 7 0 0.449932 -2.118690 -2.355195 10 7 0 1.256020 1.699996 -0.418323 11 7 0 -0.106430 3.399014 -0.168042 12 5 0 2.122291 0.398996 -0.214102 13 6 0 0.721991 -1.066084 1.399436 14 6 0 2.650593 -0.268783 2.257936 15 1 0 3.537321 0.312476 2.318527 16 6 0 2.131588 -1.122352 3.168313 17 1 0 2.509799 -1.375968 4.125887 18 6 0 0.243984 -2.751735 3.362618 19 6 0 -0.714333 -3.489344 2.442337 20 1 0 -1.193876 -4.273337 3.008324 21 1 0 -1.471652 -2.844111 2.027857 22 1 0 -0.143870 -3.926774 1.642544 23 6 0 -0.482967 -2.152295 4.576277 24 1 0 -0.991820 -2.939378 5.111532 25 1 0 0.227201 -1.682691 5.242594 26 1 0 -1.205829 -1.416957 4.261551 27 6 0 1.292223 -3.782048 3.838520 28 1 0 0.779930 -4.576027 4.359223 29 1 0 1.817225 -4.198356 2.991289 30 1 0 2.011638 -3.349766 4.513215 31 6 0 0.487410 -1.307993 -1.250663 32 6 0 2.361668 -0.998431 -2.455183 33 1 0 3.298304 -0.586068 -2.738213 34 6 0 1.612874 -1.927661 -3.098369 35 1 0 1.817295 -2.413664 -4.018242 36 6 0 -0.647368 -3.023297 -2.845601 37 6 0 -1.653523 -3.334587 -1.743305 38 1 0 -2.415440 -3.979303 -2.154070 39 1 0 -1.163758 -3.842548 -0.936065 40 1 0 -2.119346 -2.434347 -1.368236 41 6 0 -1.358728 -2.302250 -4.005531 42 1 0 -2.149437 -2.933261 -4.382192 43 1 0 -1.777624 -1.369417 -3.659309 44 1 0 -0.661053 -2.100552 -4.806506 45 6 0 -0.041311 -4.351714 -3.337017 46 1 0 -0.843452 -4.984818 -3.682738 47 1 0 0.645902 -4.208972 -4.153536 48 1 0 0.476411 -4.850331 -2.530378 49 6 0 0.440831 2.328647 0.431428 50 1 0 0.250236 2.013846 1.428301 51 6 0 1.208851 2.380122 -1.615379 52 1 0 1.753199 2.070810 -2.475128 53 6 0 0.368102 3.442742 -1.467831 54 1 0 0.093814 4.188644 -2.171146 55 6 0 -1.088838 4.384582 0.398027 56 6 0 -1.330356 4.058907 1.874018 57 1 0 -2.031128 4.774048 2.272658 58 1 0 -1.741963 3.068496 1.990410 59 1 0 -0.408971 4.126386 2.434631 60 6 0 -0.474297 5.788205 0.258522 61 1 0 -1.163520 6.513284 0.661078 62 1 0 0.456736 5.846246 0.802625 63 1 0 -0.287759 6.028119 -0.777369 64 6 0 -2.388860 4.270928 -0.411288 65 1 0 -3.105037 4.980782 -0.026290 66 1 0 -2.209463 4.490783 -1.453202 67 1 0 -2.794694 3.276680 -0.327792 68 6 0 3.700198 0.767703 -0.317228 69 6 0 4.650664 -0.277796 -0.303664 70 1 0 4.304871 -1.289129 -0.240180 71 6 0 6.022656 -0.034001 -0.367772 72 1 0 6.712785 -0.849747 -0.361669 73 6 0 6.494241 1.276639 -0.437936 74 1 0 7.543189 1.467545 -0.499523 75 6 0 5.582238 2.334397 -0.425194 76 1 0 5.933466 3.342343 -0.465537 77 6 0 4.205960 2.076860 -0.359757 78 1 0 3.530411 2.905203 -0.337181 79 16 0 -3.583869 0.397584 -1.654397 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0848509 0.0697829 0.0615446 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7364.6074755775 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186152 LenP2D= 356905. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 108 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 5.99D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.990632 0.011198 -0.018309 0.134863 Ang= 15.70 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 76689408. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 4552 2926. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2539 1144. Error on total polarization charges = 0.02407 SCF Done: E(RMN15L) = -4904.24582040 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0033 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186152 LenP2D= 356905. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.008735060 0.001989026 -0.004358799 2 16 -0.031079347 -0.000255299 -0.004357206 3 16 0.041093265 0.025266886 -0.009224001 4 16 -0.018696976 0.012181796 0.005276813 5 16 0.000352374 -0.004722035 0.003145064 6 7 0.000207544 -0.003171057 -0.000309045 7 7 0.001411635 0.000275751 -0.001516550 8 7 -0.000097969 0.007084709 0.000244147 9 7 0.003281935 0.003179851 0.004986741 10 7 0.000098121 -0.002225848 -0.000130404 11 7 -0.001670989 -0.001464218 -0.002597433 12 5 -0.001288245 -0.000283872 0.003077991 13 6 -0.007920122 0.001235352 0.010082768 14 6 -0.006153206 -0.008435910 0.005522059 15 1 0.007744160 0.012512960 -0.010147552 16 6 0.004890579 -0.010356588 -0.009353852 17 1 -0.007070383 0.011578452 0.011792609 18 6 -0.001670036 0.002359066 -0.002314489 19 6 -0.002900007 0.008106175 -0.007684435 20 1 -0.005881610 -0.002498923 0.012842728 21 1 -0.005388154 -0.009171703 -0.009869184 22 1 0.018563463 -0.006569436 0.002173839 23 6 0.014331968 -0.001693141 -0.000923359 24 1 -0.006399518 -0.002965224 0.013086793 25 1 -0.002383760 0.014318668 -0.002281139 26 1 -0.006218782 -0.008262130 -0.010773642 27 6 -0.005088020 -0.006490216 -0.013943382 28 1 -0.006372686 -0.004547034 0.012419328 29 1 0.014372237 -0.002707227 0.001123536 30 1 -0.002778622 0.014819125 -0.000404372 31 6 0.002661067 0.006046762 0.007339469 32 6 -0.009726409 -0.010827057 0.005308899 33 1 0.009491018 0.013246507 -0.008440104 34 6 -0.013272454 0.004852336 -0.003809707 35 1 0.014248414 -0.011376509 0.004297386 36 6 -0.000283152 -0.002947913 -0.005446921 37 6 0.006913494 0.002401493 -0.009661382 38 1 0.000778145 -0.013067961 0.006714400 39 1 -0.004277639 0.015066333 0.016412189 40 1 -0.009243617 -0.001489621 -0.004671867 41 6 0.001507316 0.007614861 0.008725203 42 1 0.000420326 -0.013687263 0.006920593 43 1 -0.006220642 -0.001777859 -0.006190366 44 1 0.013815040 0.000612873 -0.006294426 45 6 -0.010993028 0.006090457 -0.011440843 46 1 -0.002001519 -0.013009664 0.006161216 47 1 0.014562494 -0.000104992 -0.006499663 48 1 -0.001197319 0.010191283 0.010635357 49 6 0.010375710 -0.004347648 -0.008921755 50 1 -0.012219710 0.006253110 0.011214965 51 6 -0.014826374 0.000952076 -0.003090032 52 1 0.017970312 -0.000924791 0.001858256 53 6 0.001250366 0.006513557 0.015230572 54 1 -0.001678260 -0.007792135 -0.016210376 55 6 0.000215425 0.001877947 -0.000289232 56 6 0.012780533 -0.005104536 -0.006907268 57 1 -0.012663424 -0.001884817 -0.007247838 58 1 -0.001682943 -0.007288997 0.013892718 59 1 0.001471708 0.014460675 0.001563018 60 6 0.001198504 -0.006397672 0.014403353 61 1 -0.012916155 -0.001733445 -0.007038649 62 1 0.002318517 0.014267284 0.001726712 63 1 0.009848669 -0.005994492 -0.008915565 64 6 0.003837990 0.014846026 0.001405008 65 1 -0.012527519 -0.001834915 -0.007004581 66 1 0.010385112 -0.006196249 -0.008838204 67 1 -0.000346050 -0.007656451 0.014349272 68 6 0.002822328 -0.001238459 0.003576277 69 6 -0.001644244 0.004594846 -0.014415031 70 1 0.000545053 -0.008879434 0.017348333 71 6 -0.009342854 -0.006098559 -0.006698484 72 1 0.011494788 0.005431038 0.013159828 73 6 -0.010191686 -0.010401147 -0.001412253 74 1 0.011151099 0.014204581 -0.003799796 75 6 0.000523046 -0.006646720 0.014044440 76 1 -0.000868249 0.008264391 -0.016533313 77 6 0.009434697 0.003865170 0.009968999 78 1 -0.011619007 -0.005376180 -0.013898257 79 16 -0.008302827 -0.036656075 -0.008166125 ------------------------------------------------------------------- Cartesian Forces: Max 0.041093265 RMS 0.009361845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.133173001 RMS 0.012657995 Search for a local minimum. Step number 8 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 7.55D-03 DEPred=-2.90D-02 R=-2.61D-01 Trust test=-2.61D-01 RLast= 7.06D-01 DXMaxT set to 2.12D-01 ITU= -1 0 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00230 0.00231 0.00306 0.00333 Eigenvalues --- 0.00342 0.00391 0.00400 0.00443 0.00449 Eigenvalues --- 0.00462 0.00470 0.00508 0.00533 0.00593 Eigenvalues --- 0.01097 0.01180 0.01320 0.01366 0.01400 Eigenvalues --- 0.01480 0.01522 0.01607 0.01874 0.01964 Eigenvalues --- 0.02148 0.02205 0.02213 0.02216 0.02245 Eigenvalues --- 0.02258 0.02280 0.02280 0.02282 0.02297 Eigenvalues --- 0.02367 0.02478 0.02513 0.02520 0.02567 Eigenvalues --- 0.02575 0.02594 0.02602 0.03050 0.03064 Eigenvalues --- 0.03285 0.04372 0.04472 0.04588 0.04669 Eigenvalues --- 0.04830 0.04895 0.05222 0.05275 0.05451 Eigenvalues --- 0.05500 0.05530 0.05563 0.05580 0.05607 Eigenvalues --- 0.05615 0.05643 0.05682 0.05689 0.05694 Eigenvalues --- 0.05703 0.05712 0.05757 0.05767 0.05807 Eigenvalues --- 0.05830 0.05849 0.05891 0.05914 0.05975 Eigenvalues --- 0.06079 0.06106 0.06764 0.08884 0.11796 Eigenvalues --- 0.12424 0.12863 0.13636 0.14763 0.14782 Eigenvalues --- 0.15051 0.15282 0.15375 0.15437 0.15875 Eigenvalues --- 0.15979 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16011 0.16316 0.16863 0.18050 Eigenvalues --- 0.18259 0.20513 0.21293 0.21536 0.21973 Eigenvalues --- 0.21999 0.22774 0.22824 0.22903 0.23164 Eigenvalues --- 0.23468 0.23542 0.23571 0.24114 0.24449 Eigenvalues --- 0.24694 0.24767 0.24850 0.24963 0.24982 Eigenvalues --- 0.25982 0.26323 0.27536 0.27762 0.28980 Eigenvalues --- 0.29174 0.29234 0.29509 0.29988 0.30076 Eigenvalues --- 0.30115 0.30314 0.30755 0.31051 0.31452 Eigenvalues --- 0.32499 0.32947 0.32982 0.40632 0.42042 Eigenvalues --- 0.42095 0.42902 0.44264 0.44335 0.45027 Eigenvalues --- 0.46559 0.46798 0.47715 0.48009 0.48460 Eigenvalues --- 0.49050 0.49356 0.50612 0.50905 0.51263 Eigenvalues --- 0.51272 0.51280 0.51307 0.51316 0.51326 Eigenvalues --- 0.51335 0.51338 0.51348 0.51359 0.51367 Eigenvalues --- 0.51375 0.51385 0.51394 0.51401 0.51423 Eigenvalues --- 0.51442 0.51449 0.51455 0.51464 0.51469 Eigenvalues --- 0.51472 0.51475 0.51490 0.51503 0.51535 Eigenvalues --- 0.53112 0.54580 0.56006 0.56107 0.56863 Eigenvalues --- 0.57346 0.57590 0.57608 0.57631 0.57649 Eigenvalues --- 0.57670 0.57696 0.57701 0.57729 0.57740 Eigenvalues --- 0.57780 0.57936 0.58848 0.65412 3.05761 Eigenvalues --- 2130.09458 RFO step: Lambda=-1.23613613D-01 EMin= 6.74524674D-05 Quartic linear search produced a step of -0.53350. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.11802755 RMS(Int)= 0.00382189 Iteration 2 RMS(Cart)= 0.00813937 RMS(Int)= 0.00024749 Iteration 3 RMS(Cart)= 0.00004222 RMS(Int)= 0.00024645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10223 0.02551 -0.00278 0.05686 0.05409 4.15632 R2 4.23564 -0.02080 0.00160 -0.02046 -0.01886 4.21678 R3 3.63154 -0.00443 -0.00476 0.02425 0.01962 3.65116 R4 3.61675 0.01217 0.01329 0.01421 0.02783 3.64458 R5 3.89177 0.03288 -0.01867 -0.00744 -0.02612 3.86566 R6 3.85795 -0.02014 0.01002 -0.04264 -0.03262 3.82533 R7 3.87889 -0.03252 -0.02210 -0.02051 -0.04262 3.83627 R8 2.94738 0.00216 -0.00990 0.00673 -0.00339 2.94400 R9 2.59104 -0.00116 0.00418 -0.00263 0.00167 2.59271 R10 2.61672 0.00425 0.00384 -0.00546 -0.00160 2.61512 R11 2.60854 -0.01294 -0.00842 0.01133 0.00298 2.61152 R12 2.63209 0.00300 0.00092 0.00167 0.00252 2.63461 R13 2.84784 -0.00535 -0.00461 0.00660 0.00199 2.84983 R14 2.97389 -0.00562 -0.00501 0.00363 -0.00173 2.97216 R15 2.57582 0.00215 0.00576 0.00045 0.00623 2.58204 R16 2.61670 0.00015 0.00176 -0.00203 -0.00028 2.61642 R17 2.59011 0.01110 0.00364 0.00252 0.00622 2.59634 R18 2.63292 -0.00043 -0.00264 0.00237 -0.00029 2.63263 R19 2.84269 0.00578 -0.00211 0.00578 0.00367 2.84636 R20 2.97878 0.00115 0.00238 -0.00160 0.00078 2.97956 R21 2.52249 0.00013 0.00728 -0.00400 0.00328 2.52577 R22 2.60326 0.00280 0.00132 -0.00038 0.00093 2.60419 R23 2.53853 0.00115 0.00788 -0.00230 0.00558 2.54412 R24 2.61612 0.00126 -0.00120 0.00192 0.00073 2.61685 R25 2.83893 -0.00234 -0.00157 0.00122 -0.00035 2.83858 R26 3.06833 -0.00064 -0.00902 0.00927 0.00025 3.06858 R27 2.00687 0.01766 0.01849 0.02093 0.03942 2.04629 R28 2.55409 0.00781 0.00740 -0.00212 0.00518 2.55927 R29 2.00374 0.01774 0.01905 0.01999 0.03904 2.04279 R30 2.87173 0.00985 0.00975 -0.00453 0.00522 2.87696 R31 2.90352 0.00100 0.00040 0.00343 0.00383 2.90734 R32 2.91951 0.00006 -0.00137 0.00386 0.00249 2.92200 R33 2.03963 0.01433 0.01043 0.02083 0.03126 2.07089 R34 2.03674 0.01451 0.01087 0.02001 0.03087 2.06762 R35 2.03217 0.01943 0.01364 0.01788 0.03152 2.06369 R36 2.03962 0.01485 0.01052 0.02102 0.03154 2.07115 R37 2.04304 0.01469 0.01034 0.02146 0.03180 2.07484 R38 2.03732 0.01492 0.01146 0.01887 0.03033 2.06764 R39 2.03878 0.01465 0.01056 0.02070 0.03126 2.07004 R40 2.04120 0.01467 0.01043 0.02133 0.03176 2.07296 R41 2.03498 0.01496 0.01152 0.01940 0.03093 2.06591 R42 2.00653 0.01807 0.01842 0.02075 0.03917 2.04570 R43 2.56185 0.00294 0.00668 -0.00083 0.00577 2.56762 R44 2.00360 0.01833 0.01884 0.01996 0.03880 2.04240 R45 2.88102 0.00886 0.00901 -0.00480 0.00421 2.88523 R46 2.91004 0.00370 0.00349 -0.00044 0.00306 2.91310 R47 2.91134 -0.00081 -0.00231 0.00517 0.00287 2.91420 R48 2.03960 0.01466 0.01045 0.02078 0.03123 2.07083 R49 2.02609 0.02259 0.01599 0.01542 0.03142 2.05751 R50 2.04239 0.00994 0.00928 0.02205 0.03133 2.07372 R51 2.03991 0.01527 0.01087 0.02092 0.03178 2.07170 R52 2.04013 0.00854 0.00841 0.02104 0.02946 2.06959 R53 2.04317 0.01516 0.01053 0.02151 0.03204 2.07521 R54 2.03861 0.01451 0.01044 0.02057 0.03102 2.06962 R55 2.03472 0.01591 0.01164 0.01969 0.03133 2.06605 R56 2.04171 0.01477 0.01050 0.02141 0.03191 2.07362 R57 2.00808 0.01773 0.01830 0.02149 0.03979 2.04787 R58 2.00983 0.01780 0.01828 0.02149 0.03977 2.04961 R59 2.57571 0.00219 0.00202 0.00118 0.00321 2.57892 R60 2.00548 0.01774 0.01864 0.02042 0.03906 2.04453 R61 2.89254 0.00087 0.00097 0.00281 0.00377 2.89632 R62 2.90753 -0.00007 0.00115 0.00025 0.00140 2.90892 R63 2.90180 0.00063 0.00124 0.00188 0.00312 2.90492 R64 2.03654 0.01471 0.01077 0.02038 0.03114 2.06769 R65 2.03870 0.01576 0.00970 0.02002 0.02973 2.06843 R66 2.04212 0.01458 0.01047 0.02129 0.03176 2.07388 R67 2.03777 0.01481 0.01080 0.02062 0.03142 2.06919 R68 2.04076 0.01455 0.01046 0.02101 0.03147 2.07224 R69 2.04005 0.01454 0.01100 0.02045 0.03146 2.07151 R70 2.03970 0.01447 0.01055 0.02066 0.03121 2.07091 R71 2.04065 0.01495 0.01094 0.02107 0.03201 2.07265 R72 2.03547 0.01627 0.00840 0.02263 0.03104 2.06651 R73 2.67023 0.00110 0.00263 -0.00032 0.00231 2.67253 R74 2.65336 0.00395 0.00619 0.00076 0.00695 2.66032 R75 2.02333 0.01949 0.01734 0.02491 0.04225 2.06557 R76 2.63609 0.00323 0.00568 -0.00015 0.00553 2.64162 R77 2.01923 0.01829 0.01758 0.02363 0.04121 2.06044 R78 2.63554 0.00818 0.01022 0.00315 0.01338 2.64891 R79 2.01814 0.01845 0.01752 0.02348 0.04099 2.05914 R80 2.63938 0.00267 0.00515 -0.00135 0.00380 2.64318 R81 2.01851 0.01850 0.01743 0.02364 0.04107 2.05958 R82 2.64882 0.00233 0.00402 -0.00067 0.00335 2.65217 R83 2.02035 0.01888 0.01770 0.02377 0.04146 2.06182 A1 1.83773 -0.02289 0.06528 -0.04223 0.02245 1.86018 A2 2.65292 0.02992 -0.05828 0.01584 -0.04293 2.60999 A3 1.29879 0.03703 0.01723 0.01775 0.03619 1.33498 A4 1.58345 -0.00041 -0.02755 0.01425 -0.01485 1.56860 A5 1.54095 -0.01064 -0.05008 0.00587 -0.04468 1.49627 A6 2.03383 0.06426 0.11669 0.01020 0.12689 2.16072 A7 1.95553 -0.09602 -0.02926 -0.05490 -0.08416 1.87137 A8 2.03750 -0.11599 -0.05290 -0.07649 -0.12939 1.90811 A9 2.16605 -0.00145 -0.00590 -0.00303 -0.00910 2.15695 A10 2.18405 0.00225 0.00428 -0.00120 0.00331 2.18736 A11 1.91877 -0.00108 -0.00050 0.00535 0.00494 1.92372 A12 1.90838 0.00254 0.00322 -0.00379 -0.00040 1.90799 A13 2.29211 -0.01715 -0.01918 0.02213 0.00290 2.29500 A14 2.07949 0.01465 0.01490 -0.01800 -0.00313 2.07636 A15 2.14398 0.00056 0.00872 -0.00522 0.00309 2.14707 A16 2.22109 -0.00307 -0.00675 0.00433 -0.00225 2.21884 A17 1.91792 0.00246 -0.00217 0.00102 -0.00086 1.91707 A18 1.90278 -0.00048 0.00088 -0.00186 -0.00066 1.90212 A19 2.26314 0.01434 0.00092 0.00897 0.01001 2.27316 A20 2.11462 -0.01351 -0.00046 -0.00761 -0.00792 2.10671 A21 2.26769 -0.00096 0.00832 -0.01149 -0.00311 2.26459 A22 2.13990 -0.00032 -0.00482 0.00515 0.00040 2.14030 A23 1.87522 0.00129 -0.00331 0.00594 0.00263 1.87785 A24 1.88022 0.00134 0.00089 -0.00152 -0.00063 1.87959 A25 2.24080 -0.00148 0.00477 -0.00668 -0.00190 2.23890 A26 2.16181 0.00014 -0.00556 0.00805 0.00251 2.16432 A27 1.86550 -0.00592 -0.03068 0.00950 -0.02091 1.84459 A28 1.92046 0.00471 0.01145 -0.02234 -0.01144 1.90902 A29 1.93139 0.00038 0.01004 -0.00121 0.00934 1.94073 A30 1.86229 0.00451 0.02217 -0.01285 0.00863 1.87092 A31 1.96633 -0.00240 -0.00784 0.00529 -0.00234 1.96398 A32 1.91603 -0.00104 -0.00504 0.02000 0.01510 1.93113 A33 1.98269 0.00095 0.02184 -0.01687 0.00485 1.98755 A34 2.43665 -0.00569 -0.02095 0.01844 -0.00226 2.43439 A35 1.84102 0.00426 0.00057 -0.00347 -0.00302 1.83800 A36 2.15446 -0.00107 0.01394 -0.01347 0.00049 2.15495 A37 1.87907 -0.00324 -0.00348 -0.00052 -0.00395 1.87512 A38 2.24960 0.00433 -0.01051 0.01400 0.00350 2.25310 A39 1.87572 -0.00256 -0.00101 0.00243 0.00138 1.87710 A40 2.16489 -0.00162 0.00970 -0.01252 -0.00279 2.16210 A41 2.24257 0.00418 -0.00871 0.01009 0.00141 2.24398 A42 1.93982 -0.00354 -0.00638 0.00245 -0.00403 1.93579 A43 1.89889 0.00132 0.00604 -0.00271 0.00335 1.90224 A44 1.89388 0.00099 -0.01447 0.00691 -0.00762 1.88626 A45 1.94911 0.00071 -0.00056 0.00609 0.00559 1.95470 A46 1.86577 0.00203 0.01459 -0.00953 0.00510 1.87088 A47 1.91546 -0.00152 0.00029 -0.00323 -0.00291 1.91255 A48 1.89145 -0.00102 0.00227 -0.00424 -0.00188 1.88956 A49 1.96645 -0.00080 -0.01933 0.01708 -0.00225 1.96420 A50 1.88947 0.00573 0.01096 -0.00745 0.00353 1.89299 A51 1.90109 0.00019 0.00309 -0.00445 -0.00129 1.89980 A52 1.90734 -0.00188 0.00397 -0.00083 0.00327 1.91061 A53 1.90736 -0.00226 -0.00062 -0.00049 -0.00118 1.90618 A54 1.90740 -0.00034 -0.00226 -0.00068 -0.00293 1.90447 A55 1.92357 0.00069 -0.00549 0.00376 -0.00171 1.92186 A56 1.93129 -0.00030 -0.00648 0.00728 0.00084 1.93214 A57 1.89737 -0.00039 0.00604 -0.00406 0.00198 1.89935 A58 1.90292 0.00024 0.00459 -0.00314 0.00146 1.90438 A59 1.90084 0.00011 0.00381 -0.00344 0.00042 1.90126 A60 1.89366 -0.00166 0.00323 -0.00469 -0.00150 1.89216 A61 1.92324 0.00040 -0.00580 0.00400 -0.00168 1.92156 A62 1.95905 0.00178 -0.01834 0.01535 -0.00288 1.95617 A63 1.90256 0.00009 0.00607 -0.00282 0.00323 1.90579 A64 1.88626 -0.00038 0.01108 -0.00775 0.00330 1.88956 A65 1.89804 -0.00028 0.00428 -0.00472 -0.00020 1.89784 A66 2.03966 -0.00308 0.00747 -0.01362 -0.00579 2.03388 A67 2.38242 0.00691 -0.00403 0.01218 0.00833 2.39076 A68 1.85465 -0.00315 -0.00077 -0.00025 -0.00077 1.85388 A69 2.16267 -0.00317 0.01068 -0.01290 -0.00215 2.16052 A70 1.87187 0.00006 0.00018 0.00032 0.00056 1.87243 A71 2.24844 0.00322 -0.01087 0.01260 0.00179 2.25024 A72 1.87752 0.00108 -0.00022 0.00072 0.00065 1.87818 A73 2.16621 -0.00443 0.00758 -0.01103 -0.00329 2.16292 A74 2.23867 0.00353 -0.00696 0.00993 0.00315 2.24182 A75 1.94817 -0.00096 -0.00873 0.00699 -0.00175 1.94643 A76 1.87649 0.00798 0.01477 -0.00285 0.01190 1.88839 A77 1.91299 -0.00541 -0.01684 0.00274 -0.01415 1.89884 A78 1.91277 0.00280 0.00586 0.00096 0.00678 1.91955 A79 1.89040 0.00096 0.01002 -0.00727 0.00285 1.89325 A80 1.92325 -0.00553 -0.00549 -0.00048 -0.00595 1.91730 A81 1.88881 -0.00239 0.00300 -0.00556 -0.00257 1.88625 A82 1.91733 0.00265 -0.00131 0.00204 0.00078 1.91810 A83 1.94474 0.00377 -0.01139 0.01141 0.00005 1.94478 A84 1.90288 -0.00078 0.00567 -0.00259 0.00309 1.90596 A85 1.90220 -0.00117 0.00350 -0.00423 -0.00074 1.90146 A86 1.90734 -0.00218 0.00078 -0.00140 -0.00055 1.90679 A87 1.90444 -0.00155 -0.00253 -0.00080 -0.00332 1.90112 A88 1.92012 0.00380 0.00024 0.00443 0.00468 1.92480 A89 1.92547 -0.00025 -0.00704 0.00500 -0.00203 1.92343 A90 1.91004 -0.00095 -0.00033 -0.00183 -0.00215 1.90788 A91 1.89992 -0.00048 0.00630 -0.00451 0.00180 1.90172 A92 1.90367 -0.00062 0.00341 -0.00243 0.00099 1.90466 A93 1.89205 -0.00122 0.00328 -0.00444 -0.00120 1.89085 A94 1.95914 0.00047 -0.01815 0.01448 -0.00356 1.95558 A95 1.92655 0.00052 -0.00616 0.00466 -0.00138 1.92517 A96 1.88530 0.00008 0.01136 -0.00773 0.00360 1.88890 A97 1.90152 0.00003 0.00588 -0.00287 0.00299 1.90450 A98 1.89812 0.00009 0.00437 -0.00477 -0.00016 1.89796 A99 1.91768 -0.00106 -0.00105 -0.00091 -0.00203 1.91565 A100 2.17392 0.00042 0.00416 -0.00187 0.00227 2.17618 A101 2.19151 0.00063 -0.00310 0.00258 -0.00054 2.19097 A102 2.14281 -0.00259 0.01306 -0.01262 0.00043 2.14324 A103 1.88805 -0.00110 0.00440 -0.00637 -0.00203 1.88602 A104 2.25228 0.00369 -0.01753 0.01891 0.00137 2.25365 A105 1.86340 -0.00047 -0.00082 0.00309 0.00227 1.86566 A106 2.16016 -0.00318 0.01422 -0.01603 -0.00181 2.15835 A107 2.25963 0.00365 -0.01340 0.01294 -0.00046 2.25917 A108 1.90386 0.00003 -0.00375 0.00005 -0.00373 1.90013 A109 1.87877 0.00058 0.00083 0.00137 0.00221 1.88099 A110 1.88229 -0.00077 -0.00518 -0.00050 -0.00570 1.87658 A111 1.92256 -0.00013 0.00055 0.00128 0.00185 1.92441 A112 1.93787 0.00039 0.00523 -0.00669 -0.00146 1.93641 A113 1.93680 -0.00010 0.00189 0.00464 0.00655 1.94335 A114 1.89452 -0.00104 0.00288 -0.00317 -0.00030 1.89422 A115 1.93859 0.00053 -0.00817 0.00642 -0.00169 1.93690 A116 1.93096 0.00109 -0.00759 0.00653 -0.00100 1.92996 A117 1.89779 -0.00016 0.00601 -0.00449 0.00150 1.89929 A118 1.89768 -0.00034 0.00679 -0.00385 0.00292 1.90059 A119 1.90356 -0.00012 0.00044 -0.00184 -0.00127 1.90229 A120 1.90105 -0.00064 0.00054 -0.00230 -0.00176 1.89928 A121 1.92591 0.00040 -0.00737 0.00496 -0.00235 1.92355 A122 1.93774 0.00075 -0.01046 0.00884 -0.00156 1.93618 A123 1.90372 -0.00008 0.00506 -0.00268 0.00237 1.90609 A124 1.89570 -0.00042 0.00782 -0.00523 0.00258 1.89829 A125 1.89921 -0.00003 0.00466 -0.00392 0.00086 1.90008 A126 1.90188 -0.00035 0.00061 -0.00152 -0.00092 1.90096 A127 1.93137 0.00037 -0.00707 0.00779 0.00075 1.93211 A128 1.92458 0.00033 -0.00592 0.00250 -0.00339 1.92119 A129 1.89704 -0.00034 0.00795 -0.00426 0.00367 1.90071 A130 1.90648 0.00008 0.00178 -0.00185 -0.00007 1.90641 A131 1.90214 -0.00010 0.00282 -0.00285 0.00004 1.90219 A132 2.07722 -0.00178 -0.00117 -0.00090 -0.00206 2.07516 A133 2.16965 -0.00074 -0.00431 0.00222 -0.00208 2.16757 A134 2.03518 0.00252 0.00572 -0.00140 0.00432 2.03950 A135 2.07397 0.00038 0.00391 -0.00226 0.00166 2.07563 A136 2.13154 -0.00119 -0.00685 0.00381 -0.00304 2.12850 A137 2.07767 0.00082 0.00294 -0.00155 0.00139 2.07906 A138 2.09618 -0.00007 -0.00489 0.00317 -0.00172 2.09446 A139 2.09338 -0.00068 0.00345 -0.00388 -0.00043 2.09294 A140 2.09362 0.00075 0.00144 0.00071 0.00216 2.09578 A141 2.09787 0.00025 0.00254 -0.00119 0.00135 2.09922 A142 2.08340 0.00028 0.00003 0.00063 0.00065 2.08406 A143 2.10191 -0.00053 -0.00256 0.00056 -0.00200 2.09991 A144 2.09392 0.00043 0.00198 -0.00069 0.00129 2.09521 A145 2.09718 -0.00032 -0.00262 0.00175 -0.00087 2.09631 A146 2.09208 -0.00011 0.00063 -0.00105 -0.00042 2.09166 A147 2.12515 -0.00059 0.00027 -0.00086 -0.00060 2.12455 A148 2.08766 0.00084 -0.00207 0.00329 0.00123 2.08889 A149 2.07036 -0.00025 0.00180 -0.00243 -0.00063 2.06974 A150 3.13652 0.01414 0.08251 -0.02449 0.05864 3.19516 A151 3.08294 0.00290 -0.00535 -0.00637 -0.00966 3.07329 D1 -0.47432 -0.01547 -0.03482 -0.00304 -0.03649 -0.51081 D2 -2.61823 -0.00518 -0.02548 0.03713 0.01096 -2.60727 D3 2.72593 -0.01838 -0.02947 0.00333 -0.02684 2.69909 D4 0.04668 -0.06330 -0.05854 0.02510 -0.03341 0.01326 D5 2.78277 -0.04199 -0.10847 0.02668 -0.08182 2.70096 D6 0.16286 -0.01395 0.01929 -0.02463 -0.00520 0.15766 D7 3.03186 -0.01578 0.03003 -0.03807 -0.00779 3.02407 D8 -2.03369 0.00389 -0.00191 0.02747 0.02712 -2.00657 D9 0.83531 0.00206 0.00882 0.01404 0.02453 0.85984 D10 1.05380 0.01116 0.03361 0.01187 0.04467 1.09847 D11 -2.36038 0.00933 0.04434 -0.00157 0.04208 -2.31831 D12 1.82909 0.00761 -0.07310 -0.01193 -0.08550 1.74359 D13 -1.17046 0.00057 -0.11295 0.00715 -0.10633 -1.27679 D14 -0.92377 -0.01136 -0.02532 -0.01407 -0.03940 -0.96317 D15 2.35986 -0.01840 -0.06517 0.00501 -0.06022 2.29963 D16 1.09371 -0.13317 -0.00068 -0.07082 -0.07150 1.02221 D17 -0.58506 -0.00549 -0.00157 -0.00974 -0.01106 -0.59612 D18 1.43063 -0.00102 0.01308 -0.03109 -0.01776 1.41287 D19 -2.73200 0.00106 0.02147 -0.02165 -0.00030 -2.73230 D20 2.35707 -0.00751 -0.01531 -0.00153 -0.01627 2.34080 D21 -1.91042 -0.00304 -0.00066 -0.02288 -0.02298 -1.93340 D22 0.21013 -0.00096 0.00773 -0.01344 -0.00552 0.20461 D23 -0.40500 -0.00598 -0.02670 0.00056 -0.02580 -0.43080 D24 2.91862 -0.00333 -0.02962 0.00524 -0.02376 2.89487 D25 2.90983 -0.00457 -0.01545 -0.00606 -0.02138 2.88845 D26 -0.04974 -0.00192 -0.01837 -0.00138 -0.01934 -0.06907 D27 0.20923 0.00148 0.01527 -0.00523 0.01002 0.21925 D28 -2.94297 0.00384 0.03048 -0.00379 0.02607 -2.91690 D29 -3.10778 -0.00039 0.00248 0.00126 0.00401 -3.10378 D30 0.02320 0.00196 0.01768 0.00270 0.02006 0.04326 D31 -2.82495 0.00304 -0.00027 0.01389 0.01310 -2.81186 D32 0.05776 0.00110 0.01231 -0.00054 0.01143 0.06919 D33 0.40559 0.00150 0.01126 0.01041 0.02157 0.42716 D34 -2.99488 -0.00043 0.02384 -0.00401 0.01991 -2.97498 D35 -0.04498 0.00027 -0.00170 0.00199 0.00034 -0.04464 D36 3.09487 0.00020 0.00383 -0.00138 0.00246 3.09733 D37 3.02015 -0.00019 -0.01402 0.00723 -0.00657 3.01358 D38 -0.12317 -0.00026 -0.00850 0.00386 -0.00446 -0.12763 D39 0.22865 -0.00111 -0.00721 0.00463 -0.00262 0.22603 D40 -1.92448 -0.00056 -0.00638 -0.00281 -0.00930 -1.93378 D41 2.27541 -0.00007 -0.00179 -0.00136 -0.00332 2.27209 D42 -2.81683 -0.00207 0.00616 0.00003 0.00637 -2.81045 D43 1.31323 -0.00152 0.00699 -0.00740 -0.00030 1.31293 D44 -0.77007 -0.00103 0.01158 -0.00595 0.00568 -0.76439 D45 0.74971 0.00286 0.00049 0.00997 0.01044 0.76015 D46 -1.30457 -0.00190 -0.00772 0.03753 0.02974 -1.27483 D47 2.87478 -0.00216 -0.01139 0.01817 0.00661 2.88139 D48 -2.36857 0.00612 0.00912 0.00236 0.01119 -2.35739 D49 1.86033 0.00137 0.00090 0.02992 0.03048 1.89082 D50 -0.24351 0.00110 -0.00277 0.01056 0.00736 -0.23615 D51 0.12593 0.00555 0.02164 0.00437 0.02580 0.15173 D52 -3.11734 0.01142 0.04993 -0.00793 0.04146 -3.07588 D53 -3.03539 0.00273 0.01420 0.01087 0.02514 -3.01025 D54 0.00453 0.00859 0.04249 -0.00143 0.04080 0.04533 D55 -0.04784 -0.00343 -0.01305 0.00446 -0.00871 -0.05655 D56 3.11390 -0.00892 -0.03499 0.00289 -0.03166 3.08224 D57 3.11458 -0.00050 -0.00558 -0.00226 -0.00809 3.10648 D58 -0.00686 -0.00600 -0.02751 -0.00384 -0.03105 -0.03791 D59 3.00912 -0.00148 -0.00425 -0.01254 -0.01614 2.99298 D60 -0.00054 -0.00793 -0.04150 0.00607 -0.03517 -0.03571 D61 -0.05379 -0.00581 -0.03705 -0.00475 -0.04140 -0.09519 D62 -3.06345 -0.01226 -0.07430 0.01386 -0.06043 -3.12389 D63 -0.00367 0.00440 0.02532 -0.00854 0.01676 0.01309 D64 -3.10590 -0.00031 -0.00024 0.00070 0.00062 -3.10528 D65 3.06716 0.00972 0.05483 -0.01469 0.04010 3.10726 D66 -0.03506 0.00501 0.02928 -0.00545 0.02396 -0.01111 D67 -0.32089 0.00164 -0.00974 0.00407 -0.00569 -0.32658 D68 1.77738 0.00965 0.00171 0.00759 0.00937 1.78675 D69 -2.41524 0.00464 -0.00600 0.00688 0.00113 -2.41411 D70 2.90765 -0.00384 -0.04600 0.01234 -0.03388 2.87377 D71 -1.27727 0.00416 -0.03456 0.01586 -0.01882 -1.29608 D72 0.81330 -0.00084 -0.04226 0.01515 -0.02706 0.78624 D73 0.11521 0.00110 0.02878 -0.01152 0.01746 0.13267 D74 2.13293 -0.00102 0.01072 -0.01870 -0.00822 2.12471 D75 -2.01448 -0.00176 0.01193 -0.00854 0.00342 -2.01106 D76 -2.99328 0.00069 0.01392 0.00649 0.02062 -2.97265 D77 -0.97556 -0.00144 -0.00414 -0.00068 -0.00506 -0.98062 D78 1.16022 -0.00218 -0.00293 0.00947 0.00658 1.16680 D79 -3.13253 -0.00022 -0.00415 0.02693 0.02287 -3.10966 D80 -0.00350 -0.00034 -0.00361 0.01068 0.00712 0.00361 D81 -0.02017 0.00013 0.00896 0.01107 0.02007 -0.00010 D82 3.10886 0.00001 0.00950 -0.00518 0.00431 3.11317 D83 -0.00036 -0.00011 0.00896 -0.01426 -0.00530 -0.00567 D84 3.13187 0.00019 0.00407 -0.02328 -0.01904 3.11283 D85 -3.11535 -0.00041 -0.00302 0.00052 -0.00266 -3.11801 D86 0.01689 -0.00012 -0.00790 -0.00850 -0.01641 0.00048 D87 0.01566 -0.00009 -0.00655 -0.00946 -0.01597 -0.00031 D88 -3.11321 0.00003 -0.00716 0.00704 -0.00007 -3.11328 D89 3.12918 -0.00025 -0.00187 -0.01484 -0.01673 3.11245 D90 0.00031 -0.00013 -0.00247 0.00165 -0.00084 -0.00052 D91 -0.00477 0.00001 0.00148 0.00391 0.00537 0.00060 D92 3.13794 -0.00011 0.00365 -0.00088 0.00269 3.14063 D93 -3.11987 0.00019 -0.00308 0.00928 0.00618 -3.11369 D94 0.02284 0.00007 -0.00091 0.00449 0.00350 0.02634 D95 0.07622 -0.00070 -0.01381 0.00626 -0.00754 0.06869 D96 2.16214 -0.00050 -0.01477 0.00861 -0.00614 2.15600 D97 -2.03016 -0.00073 -0.01492 0.01460 -0.00029 -2.03045 D98 -3.09757 -0.00088 -0.00834 -0.00011 -0.00848 -3.10604 D99 -1.01165 -0.00068 -0.00931 0.00224 -0.00708 -1.01873 D100 1.07924 -0.00090 -0.00946 0.00823 -0.00124 1.07800 D101 1.13366 -0.00467 -0.01182 0.00836 -0.00318 1.13048 D102 -1.95493 -0.00472 -0.01811 0.01026 -0.00760 -1.96252 D103 -0.95363 0.00422 0.02533 -0.00645 0.01856 -0.93507 D104 2.24096 0.00417 0.01904 -0.00455 0.01415 2.25511 D105 -3.02636 0.00079 0.00590 -0.00714 -0.00115 -3.02751 D106 0.16824 0.00074 -0.00039 -0.00524 -0.00557 0.16267 D107 0.01330 -0.00149 -0.00973 -0.00263 -0.01213 0.00117 D108 -3.12646 -0.00140 -0.01545 0.00097 -0.01437 -3.14083 D109 -3.13967 0.00099 0.00624 -0.00132 0.00509 -3.13458 D110 0.00376 0.00108 0.00051 0.00228 0.00285 0.00662 D111 3.13362 0.00038 0.00064 -0.00300 -0.00236 3.13126 D112 -1.04467 -0.00058 -0.00599 -0.00066 -0.00667 -1.05134 D113 1.06674 -0.00001 -0.01172 0.00447 -0.00717 1.05957 D114 -1.02547 0.00007 0.00350 -0.00049 0.00300 -1.02247 D115 1.07943 -0.00089 -0.00314 0.00186 -0.00131 1.07812 D116 -3.09234 -0.00031 -0.00886 0.00699 -0.00181 -3.09415 D117 1.06981 -0.00008 0.01299 -0.00695 0.00599 1.07580 D118 -3.10848 -0.00104 0.00635 -0.00461 0.00168 -3.10680 D119 -0.99706 -0.00047 0.00063 0.00052 0.00118 -0.99588 D120 -3.13429 -0.00119 0.00058 0.00190 0.00247 -3.13182 D121 -1.05025 -0.00147 0.00326 -0.00121 0.00206 -1.04819 D122 1.05326 -0.00108 0.00034 0.00168 0.00201 1.05527 D123 1.00134 0.00190 0.00484 -0.00336 0.00149 1.00283 D124 3.08538 0.00162 0.00752 -0.00648 0.00107 3.08645 D125 -1.09430 0.00201 0.00460 -0.00358 0.00103 -1.09327 D126 -1.06451 -0.00009 -0.01322 0.00678 -0.00646 -1.07097 D127 1.01954 -0.00037 -0.01054 0.00367 -0.00688 1.01265 D128 3.12304 0.00002 -0.01346 0.00656 -0.00693 3.11611 D129 -3.13704 0.00182 -0.00440 0.00154 -0.00290 -3.13994 D130 -1.05529 0.00116 0.00151 -0.00240 -0.00087 -1.05616 D131 1.06290 0.00229 -0.00896 0.00482 -0.00425 1.05865 D132 -1.04347 -0.00070 -0.01189 0.00285 -0.00897 -1.05244 D133 1.03828 -0.00136 -0.00598 -0.00109 -0.00694 1.03134 D134 -3.12672 -0.00023 -0.01645 0.00614 -0.01032 -3.13704 D135 1.07327 0.00051 -0.00336 0.00259 -0.00079 1.07248 D136 -3.12817 -0.00015 0.00255 -0.00135 0.00124 -3.12693 D137 -1.00998 0.00098 -0.00792 0.00587 -0.00214 -1.01212 D138 0.00632 0.00092 0.00122 0.00745 0.00845 0.01477 D139 3.10640 0.00565 0.02807 -0.00293 0.02536 3.13176 D140 -3.11381 -0.00483 -0.02180 0.00618 -0.01601 -3.12982 D141 -0.01373 -0.00010 0.00505 -0.00420 0.00090 -0.01283 D142 3.13625 0.00670 0.01085 0.00103 0.01190 -3.13504 D143 -1.07117 0.00586 0.01875 -0.00423 0.01455 -1.05662 D144 1.04514 0.00740 0.01151 0.00292 0.01442 1.05956 D145 1.05941 -0.00446 -0.00585 -0.00042 -0.00633 1.05308 D146 3.13518 -0.00530 0.00206 -0.00569 -0.00368 3.13150 D147 -1.03170 -0.00376 -0.00519 0.00147 -0.00381 -1.03551 D148 -1.03934 0.00002 -0.00891 0.00399 -0.00486 -1.04420 D149 1.03643 -0.00083 -0.00100 -0.00128 -0.00221 1.03422 D150 -3.13045 0.00071 -0.00825 0.00588 -0.00234 -3.13278 D151 3.13532 -0.00445 -0.00253 -0.00399 -0.00647 3.12885 D152 -1.05222 -0.00426 -0.00435 -0.00402 -0.00833 -1.06055 D153 1.04883 -0.00274 -0.00444 -0.00100 -0.00539 1.04343 D154 -1.02731 0.00091 -0.00036 0.00331 0.00289 -1.02443 D155 1.06834 0.00110 -0.00219 0.00328 0.00103 1.06936 D156 -3.11381 0.00262 -0.00228 0.00631 0.00397 -3.10984 D157 1.05130 0.00045 0.01223 -0.00531 0.00693 1.05822 D158 -3.13624 0.00064 0.01040 -0.00535 0.00507 -3.13117 D159 -1.03520 0.00215 0.01031 -0.00232 0.00800 -1.02719 D160 3.14067 -0.00260 -0.00051 0.00083 0.00039 3.14106 D161 -1.06146 -0.00301 0.00458 -0.00283 0.00190 -1.05956 D162 1.05923 -0.00221 -0.00602 0.00430 -0.00171 1.05753 D163 1.01138 0.00129 0.01425 -0.00486 0.00935 1.02073 D164 3.09243 0.00088 0.01934 -0.00852 0.01086 3.10330 D165 -1.07006 0.00169 0.00875 -0.00139 0.00726 -1.06281 D166 -1.08082 0.00055 0.00419 -0.00128 0.00287 -1.07795 D167 1.00023 0.00014 0.00928 -0.00494 0.00438 1.00462 D168 3.12092 0.00095 -0.00131 0.00219 0.00077 3.12170 D169 -0.00738 0.00008 0.00392 0.00282 0.00672 -0.00066 D170 3.13301 0.00020 0.00169 0.00796 0.00961 -3.14057 D171 3.12408 0.00035 -0.00094 -0.00718 -0.00818 3.11590 D172 -0.01871 0.00047 -0.00316 -0.00204 -0.00529 -0.02400 D173 3.13572 0.00051 0.00265 0.00228 0.00492 3.14064 D174 -1.06186 -0.00002 0.00688 -0.00137 0.00555 -1.05631 D175 1.05483 0.00092 -0.00289 0.00507 0.00213 1.05697 D176 1.07716 -0.00014 0.00356 -0.00017 0.00338 1.08054 D177 -3.12042 -0.00067 0.00779 -0.00382 0.00401 -3.11641 D178 -1.00373 0.00027 -0.00198 0.00262 0.00060 -1.00314 D179 -1.07548 -0.00019 -0.00293 -0.00235 -0.00528 -1.08076 D180 1.01013 -0.00072 0.00130 -0.00600 -0.00465 1.00548 D181 3.12682 0.00022 -0.00847 0.00044 -0.00806 3.11875 D182 -3.13996 -0.00031 -0.00076 0.00046 -0.00029 -3.14025 D183 -1.05065 -0.00057 0.00132 -0.00125 0.00010 -1.05056 D184 1.05657 0.00015 -0.00434 0.00296 -0.00140 1.05517 D185 -1.06598 -0.00001 -0.00447 0.00205 -0.00243 -1.06841 D186 1.02332 -0.00026 -0.00240 0.00034 -0.00204 1.02128 D187 3.13055 0.00045 -0.00806 0.00456 -0.00354 3.12701 D188 1.08728 0.00033 0.00394 -0.00237 0.00158 1.08886 D189 -3.10660 0.00007 0.00602 -0.00408 0.00197 -3.10463 D190 -0.99937 0.00079 0.00036 0.00014 0.00047 -0.99890 D191 -3.13029 -0.00014 -0.00450 -0.00205 -0.00654 -3.13683 D192 -1.04535 -0.00056 0.00133 -0.00351 -0.00215 -1.04749 D193 1.06049 -0.00022 -0.00347 -0.00035 -0.00383 1.05666 D194 1.06796 0.00008 0.00026 0.00213 0.00238 1.07034 D195 -3.13028 -0.00033 0.00610 0.00067 0.00677 -3.12351 D196 -1.02444 -0.00000 0.00129 0.00383 0.00509 -1.01936 D197 -1.07648 0.00004 -0.00555 0.00194 -0.00361 -1.08010 D198 1.00846 -0.00038 0.00028 0.00047 0.00078 1.00924 D199 3.11430 -0.00004 -0.00452 0.00363 -0.00090 3.11339 D200 0.01560 0.00037 -0.00411 0.00191 -0.00219 0.01341 D201 -3.12389 0.00051 -0.00579 0.00274 -0.00303 -3.12692 D202 3.10823 0.00033 0.00147 0.00026 0.00173 3.10996 D203 -0.03126 0.00047 -0.00021 0.00110 0.00088 -0.03038 D204 3.12149 -0.00056 0.00655 -0.00317 0.00339 3.12488 D205 -0.01474 -0.00043 0.00498 -0.00233 0.00265 -0.01210 D206 0.03174 -0.00049 0.00055 -0.00132 -0.00077 0.03097 D207 -3.10449 -0.00036 -0.00102 -0.00049 -0.00151 -3.10601 D208 -3.13463 -0.00017 0.00080 -0.00061 0.00019 -3.13444 D209 0.00862 -0.00014 -0.00002 -0.00030 -0.00031 0.00832 D210 0.00907 -0.00004 -0.00088 0.00022 -0.00066 0.00842 D211 -3.13086 -0.00001 -0.00170 0.00054 -0.00116 -3.13201 D212 -3.12818 -0.00019 0.00184 -0.00096 0.00087 -3.12731 D213 0.01475 -0.00019 -0.00006 -0.00036 -0.00042 0.01433 D214 0.01507 -0.00016 0.00102 -0.00065 0.00038 0.01544 D215 -3.12518 -0.00016 -0.00088 -0.00004 -0.00091 -3.12610 D216 3.12757 0.00012 0.00139 -0.00022 0.00116 3.12873 D217 -0.01419 0.00015 0.00031 0.00017 0.00048 -0.01371 D218 -0.01268 0.00012 -0.00051 0.00039 -0.00013 -0.01281 D219 3.12874 0.00014 -0.00159 0.00078 -0.00081 3.12793 D220 -0.00987 0.00026 -0.00045 0.00066 0.00021 -0.00965 D221 3.12642 0.00012 0.00110 -0.00015 0.00095 3.12737 D222 3.13156 0.00028 -0.00152 0.00106 -0.00047 3.13109 D223 -0.01534 0.00015 0.00003 0.00025 0.00028 -0.01506 Item Value Threshold Converged? Maximum Force 0.133173 0.000450 NO RMS Force 0.012658 0.000300 NO Maximum Displacement 0.987716 0.001800 NO RMS Displacement 0.121123 0.001200 NO Predicted change in Energy=-5.239703D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.617637 -0.905545 0.187993 2 16 0 -1.616115 -0.109264 -1.602671 3 16 0 -4.510808 -0.730930 -0.097574 4 16 0 -3.621179 0.492836 1.247293 5 16 0 -1.956688 -0.457746 1.915901 6 7 0 1.809062 0.081381 1.135968 7 7 0 1.291502 -1.479540 2.581337 8 7 0 1.691403 -0.331704 -1.321939 9 7 0 0.789605 -2.081361 -2.285673 10 7 0 0.851700 1.879783 -0.410771 11 7 0 -0.835713 3.248681 -0.103679 12 5 0 1.970816 0.781331 -0.246402 13 6 0 0.904810 -0.921806 1.377508 14 6 0 2.681282 0.206279 2.203071 15 1 0 3.461002 0.956051 2.252445 16 6 0 2.364605 -0.756907 3.100923 17 1 0 2.827008 -0.967099 4.055153 18 6 0 0.834490 -2.725254 3.297995 19 6 0 0.005110 -3.608930 2.376580 20 1 0 -0.294025 -4.502763 2.935603 21 1 0 -0.893611 -3.104673 2.008935 22 1 0 0.625917 -3.901665 1.527169 23 6 0 0.055935 -2.318964 4.561231 24 1 0 -0.268646 -3.222964 5.089116 25 1 0 0.699533 -1.730813 5.228595 26 1 0 -0.822875 -1.722314 4.298806 27 6 0 2.088963 -3.534760 3.700370 28 1 0 1.763108 -4.442255 4.220193 29 1 0 2.658755 -3.816199 2.806244 30 1 0 2.743496 -2.971972 4.371196 31 6 0 0.661344 -1.223631 -1.220069 32 6 0 2.423486 -0.588284 -2.468760 33 1 0 3.272264 0.003882 -2.786249 34 6 0 1.874208 -1.680051 -3.062455 35 1 0 2.172607 -2.167774 -3.979624 36 6 0 -0.065035 -3.249324 -2.703016 37 6 0 -0.937639 -3.744395 -1.552114 38 1 0 -1.527594 -4.594058 -1.913885 39 1 0 -0.309639 -4.070823 -0.724759 40 1 0 -1.620392 -2.960448 -1.200710 41 6 0 -0.951978 -2.800162 -3.881126 42 1 0 -1.570418 -3.646085 -4.203323 43 1 0 -1.601014 -1.973219 -3.573982 44 1 0 -0.327296 -2.473693 -4.723229 45 6 0 0.854874 -4.403398 -3.150280 46 1 0 0.226281 -5.248195 -3.451352 47 1 0 1.481121 -4.122749 -4.001381 48 1 0 1.504093 -4.715512 -2.322516 49 6 0 -0.039008 2.332012 0.477244 50 1 0 -0.119158 1.986244 1.501155 51 6 0 0.617638 2.529481 -1.603333 52 1 0 1.190465 2.331149 -2.502724 53 6 0 -0.430765 3.383896 -1.421004 54 1 0 -0.899284 4.057346 -2.126346 55 6 0 -1.992300 3.992899 0.500299 56 6 0 -2.100576 3.621523 1.983343 57 1 0 -2.943662 4.167121 2.417793 58 1 0 -2.273536 2.547781 2.106781 59 1 0 -1.183670 3.899455 2.518534 60 6 0 -1.713533 5.498990 0.346900 61 1 0 -2.547086 6.058805 0.783647 62 1 0 -0.786453 5.767618 0.867331 63 1 0 -1.619261 5.774217 -0.709985 64 6 0 -3.259680 3.577728 -0.264172 65 1 0 -4.119111 4.112468 0.155813 66 1 0 -3.170391 3.828682 -1.328137 67 1 0 -3.422017 2.500849 -0.165022 68 6 0 3.446864 1.440074 -0.401789 69 6 0 4.576140 0.589013 -0.424547 70 1 0 4.425741 -0.491058 -0.349753 71 6 0 5.876783 1.088497 -0.538236 72 1 0 6.724259 0.402806 -0.559317 73 6 0 6.089643 2.471352 -0.623621 74 1 0 7.100009 2.866397 -0.725785 75 6 0 4.993693 3.339140 -0.576436 76 1 0 5.148151 4.416701 -0.629846 77 6 0 3.692913 2.824906 -0.461286 78 1 0 2.857236 3.524726 -0.413099 79 16 0 -3.646377 0.044630 -1.799904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0849710 0.0723650 0.0626207 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7417.0789552375 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186786 LenP2D= 358559. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 108 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.37D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Lowest energy guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998692 0.014582 -0.025238 0.042003 Ang= 5.86 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.995624 0.000437 -0.008036 -0.093100 Ang= 10.72 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73775043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2664. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 4087 1485. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2664. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2437 111. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.02440 SCF Done: E(RMN15L) = -4904.28850286 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0035 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186786 LenP2D= 358559. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.012727854 0.008140160 0.003746425 2 16 -0.002651629 -0.000591446 -0.005209576 3 16 0.007784844 -0.001550704 -0.000973388 4 16 -0.016808534 0.003730558 0.009048566 5 16 0.005191385 0.001298565 0.004968826 6 7 -0.002145856 -0.003371415 -0.001323813 7 7 0.000970705 0.000312303 -0.002222813 8 7 -0.000391632 0.000886878 -0.002458500 9 7 0.000054476 0.003629634 0.001800029 10 7 0.001871235 0.000627885 -0.001551629 11 7 0.000225707 0.001310876 -0.000466562 12 5 -0.002936877 -0.001931576 0.002648264 13 6 -0.006724395 0.001842803 0.009408115 14 6 -0.001418361 0.002347649 0.002380645 15 1 0.002231961 -0.000187777 -0.002220394 16 6 0.000237660 0.001760963 -0.003225551 17 1 -0.001786238 -0.000496143 0.002069182 18 6 -0.000850921 0.002605363 -0.002521859 19 6 -0.002319518 0.000480688 -0.004354071 20 1 -0.000449769 -0.000758011 0.003035982 21 1 -0.001481384 -0.002624986 -0.002691093 22 1 0.006476365 -0.004252751 0.000858429 23 6 0.005403061 -0.000334018 -0.001315955 24 1 -0.001618837 -0.000199951 0.002963320 25 1 -0.001126753 0.002985544 -0.000110545 26 1 -0.002010714 -0.002414646 -0.002664632 27 6 -0.001403935 -0.002044857 -0.005590128 28 1 -0.000960643 -0.001450359 0.002860176 29 1 0.003148123 -0.000373472 0.000666627 30 1 -0.001249388 0.003102149 0.002340583 31 6 0.001731599 0.003105895 0.008512809 32 6 0.001200626 -0.003741970 0.001171739 33 1 -0.000562668 0.003119710 -0.001152388 34 6 0.000356743 0.000800629 -0.004269945 35 1 0.000409288 -0.002857395 0.001603994 36 6 0.000345985 -0.001606883 -0.005076009 37 6 0.000304553 0.000893736 -0.006269736 38 1 0.000201854 -0.002503536 0.002079262 39 1 -0.003081972 0.006264175 0.006480666 40 1 -0.002371441 -0.000937785 -0.000948101 41 6 0.000649739 0.003376063 0.002212885 42 1 0.001024977 -0.003143299 0.001729421 43 1 -0.001362018 -0.000673456 -0.001033864 44 1 0.003073411 -0.000617438 -0.001468463 45 6 -0.004409974 0.003349845 -0.003853829 46 1 -0.000486876 -0.002630064 0.001924850 47 1 0.003808139 -0.001657375 -0.000507305 48 1 -0.000014141 0.002078220 0.002557472 49 6 0.000405214 -0.002591888 -0.001425846 50 1 -0.000689961 0.000254406 0.001068650 51 6 -0.002551181 -0.001690238 -0.004602757 52 1 0.002195021 0.001538893 0.002467157 53 6 0.003960315 0.001063856 0.001726669 54 1 -0.003126965 -0.001014323 -0.001817140 55 6 0.000280866 0.001131411 0.000120993 56 6 0.005022974 -0.000579856 -0.002113344 57 1 -0.002904241 -0.000362216 -0.001623326 58 1 -0.001355332 0.000534081 0.001978532 59 1 -0.000722550 0.003587979 -0.000249315 60 6 0.001538260 -0.001957960 0.005864797 61 1 -0.002771106 -0.000353898 -0.001802553 62 1 0.000158386 0.003412514 -0.000282278 63 1 0.001365741 -0.001326621 -0.002738548 64 6 0.002078823 0.004634656 -0.001093419 65 1 -0.002856448 -0.000473726 -0.002276226 66 1 0.001891349 -0.001582783 -0.003200737 67 1 0.001486536 -0.000759036 -0.002581020 68 6 0.001607348 -0.000752692 0.001635373 69 6 -0.000245919 0.001093692 -0.003113639 70 1 0.000060618 -0.001775455 0.002788201 71 6 -0.001301767 -0.000710807 -0.000194580 72 1 0.001570985 0.000726119 0.001652991 73 6 -0.001651923 -0.001909307 -0.000632471 74 1 0.001394007 0.002167200 -0.000350394 75 6 0.000135443 -0.000729607 0.002362767 76 1 -0.000181781 0.001255028 -0.002308471 77 6 0.001079625 -0.000378879 0.001860894 78 1 -0.001500227 -0.001090146 -0.002446143 79 16 -0.003177926 -0.016459374 -0.002262933 ------------------------------------------------------------------- Cartesian Forces: Max 0.016808534 RMS 0.003185519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034377294 RMS 0.006641812 Search for a local minimum. Step number 9 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 DE= -3.51D-02 DEPred=-5.24D-02 R= 6.70D-01 TightC=F SS= 1.41D+00 RLast= 4.47D-01 DXNew= 3.5676D-01 1.3396D+00 Trust test= 6.70D-01 RLast= 4.47D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 0 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.00230 0.00234 0.00306 0.00333 Eigenvalues --- 0.00342 0.00392 0.00400 0.00443 0.00449 Eigenvalues --- 0.00462 0.00470 0.00533 0.00556 0.00593 Eigenvalues --- 0.01129 0.01200 0.01314 0.01368 0.01394 Eigenvalues --- 0.01482 0.01523 0.01622 0.01950 0.02070 Eigenvalues --- 0.02148 0.02205 0.02214 0.02219 0.02245 Eigenvalues --- 0.02261 0.02280 0.02282 0.02282 0.02298 Eigenvalues --- 0.02440 0.02478 0.02513 0.02521 0.02569 Eigenvalues --- 0.02576 0.02594 0.02603 0.03057 0.03218 Eigenvalues --- 0.03956 0.04429 0.04479 0.04618 0.04764 Eigenvalues --- 0.04843 0.04911 0.05248 0.05351 0.05483 Eigenvalues --- 0.05557 0.05563 0.05586 0.05595 0.05627 Eigenvalues --- 0.05632 0.05688 0.05693 0.05695 0.05717 Eigenvalues --- 0.05728 0.05771 0.05777 0.05784 0.05820 Eigenvalues --- 0.05852 0.05862 0.05902 0.05906 0.05925 Eigenvalues --- 0.05978 0.06075 0.06930 0.09628 0.12069 Eigenvalues --- 0.12708 0.13339 0.14776 0.14835 0.15032 Eigenvalues --- 0.15276 0.15316 0.15330 0.15516 0.15986 Eigenvalues --- 0.15991 0.15993 0.15994 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16007 0.16015 0.16836 0.17284 0.17979 Eigenvalues --- 0.19233 0.20442 0.21315 0.21965 0.21999 Eigenvalues --- 0.22360 0.22754 0.22854 0.22935 0.23459 Eigenvalues --- 0.23479 0.23524 0.23612 0.23938 0.24421 Eigenvalues --- 0.24642 0.24757 0.24968 0.24977 0.25979 Eigenvalues --- 0.26303 0.27068 0.27660 0.28879 0.29023 Eigenvalues --- 0.29174 0.29254 0.29794 0.29985 0.30085 Eigenvalues --- 0.30167 0.30608 0.30857 0.31057 0.31285 Eigenvalues --- 0.32594 0.32944 0.33009 0.36424 0.40620 Eigenvalues --- 0.42099 0.42572 0.43932 0.44307 0.44350 Eigenvalues --- 0.46054 0.46638 0.47220 0.47997 0.48279 Eigenvalues --- 0.49222 0.49259 0.50292 0.50879 0.51263 Eigenvalues --- 0.51271 0.51280 0.51306 0.51315 0.51325 Eigenvalues --- 0.51334 0.51337 0.51346 0.51349 0.51367 Eigenvalues --- 0.51373 0.51384 0.51394 0.51401 0.51410 Eigenvalues --- 0.51426 0.51442 0.51455 0.51458 0.51467 Eigenvalues --- 0.51472 0.51477 0.51501 0.51508 0.51534 Eigenvalues --- 0.51544 0.53560 0.54953 0.56049 0.56529 Eigenvalues --- 0.57175 0.57587 0.57605 0.57623 0.57636 Eigenvalues --- 0.57653 0.57671 0.57699 0.57722 0.57733 Eigenvalues --- 0.57750 0.57805 0.58051 1.26739 2.90664 Eigenvalues --- 2128.14695 RFO step: Lambda=-4.37776829D-02 EMin= 1.51337463D-04 Quartic linear search produced a step of -0.11148. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size scaled by 0.972 Iteration 1 RMS(Cart)= 0.14581592 RMS(Int)= 0.01409432 Iteration 2 RMS(Cart)= 0.03380559 RMS(Int)= 0.00412527 Iteration 3 RMS(Cart)= 0.01006361 RMS(Int)= 0.00037814 Iteration 4 RMS(Cart)= 0.00030408 RMS(Int)= 0.00027470 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00027470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15632 0.01526 -0.00661 0.12280 0.11619 4.27252 R2 4.21678 0.00407 0.00244 0.01151 0.01395 4.23072 R3 3.65116 -0.00691 -0.00318 -0.01313 -0.01619 3.63497 R4 3.64458 -0.00034 -0.00032 -0.00088 -0.00064 3.64394 R5 3.86566 0.01469 -0.00099 0.06204 0.06105 3.92671 R6 3.82533 0.00339 0.00573 -0.03795 -0.03222 3.79312 R7 3.83627 -0.00348 0.00013 -0.00478 -0.00465 3.83162 R8 2.94400 0.00844 -0.00169 0.00993 0.00799 2.95199 R9 2.59271 0.00433 0.00069 -0.02307 -0.02231 2.57041 R10 2.61512 0.00425 0.00098 0.00166 0.00258 2.61770 R11 2.61152 -0.01295 -0.00209 -0.00967 -0.01171 2.59981 R12 2.63461 0.00068 -0.00009 0.00175 0.00172 2.63632 R13 2.84983 -0.00497 -0.00119 -0.00411 -0.00530 2.84453 R14 2.97216 0.00249 -0.00085 -0.00549 -0.00694 2.96522 R15 2.58204 0.00456 0.00051 -0.01373 -0.01339 2.56865 R16 2.61642 0.00271 0.00040 -0.00075 -0.00043 2.61599 R17 2.59634 -0.00562 0.00007 -0.00766 -0.00756 2.58878 R18 2.63263 -0.00098 -0.00052 0.00465 0.00423 2.63686 R19 2.84636 -0.00280 -0.00085 0.00328 0.00243 2.84879 R20 2.97956 0.00738 0.00041 -0.01495 -0.01454 2.96503 R21 2.52577 0.00435 0.00116 -0.02240 -0.02125 2.50452 R22 2.60419 0.00237 0.00017 0.00160 0.00180 2.60599 R23 2.54412 0.00871 0.00102 -0.02736 -0.02638 2.51774 R24 2.61685 -0.00338 -0.00033 0.00768 0.00734 2.62419 R25 2.83858 0.00090 -0.00029 -0.00651 -0.00680 2.83179 R26 3.06858 -0.00127 -0.00191 0.01039 0.00848 3.07706 R27 2.04629 0.00167 -0.00053 -0.01597 -0.01650 2.02978 R28 2.55927 0.00300 0.00097 -0.00310 -0.00216 2.55712 R29 2.04279 0.00142 -0.00037 -0.01747 -0.01784 2.02495 R30 2.87696 0.00664 0.00145 0.00597 0.00743 2.88438 R31 2.90734 -0.00058 -0.00034 -0.00106 -0.00140 2.90594 R32 2.92200 -0.00040 -0.00056 0.00074 0.00018 2.92218 R33 2.07089 0.00302 -0.00131 -0.00290 -0.00420 2.06669 R34 2.06762 0.00403 -0.00117 -0.00301 -0.00418 2.06344 R35 2.06369 0.00709 -0.00066 -0.00040 -0.00106 2.06263 R36 2.07115 0.00331 -0.00132 -0.00234 -0.00366 2.06750 R37 2.07484 0.00309 -0.00138 -0.00230 -0.00368 2.07116 R38 2.06764 0.00408 -0.00099 -0.00396 -0.00495 2.06270 R39 2.07004 0.00327 -0.00128 -0.00268 -0.00396 2.06609 R40 2.07296 0.00317 -0.00136 -0.00238 -0.00374 2.06922 R41 2.06591 0.00292 -0.00104 -0.00476 -0.00580 2.06010 R42 2.04570 0.00203 -0.00052 -0.01529 -0.01580 2.02989 R43 2.56762 0.00019 0.00075 -0.00817 -0.00739 2.56023 R44 2.04240 0.00194 -0.00039 -0.01624 -0.01663 2.02577 R45 2.88523 0.00464 0.00141 0.00292 0.00433 2.88956 R46 2.91310 0.00023 0.00039 -0.00226 -0.00187 2.91123 R47 2.91420 -0.00076 -0.00080 0.00070 -0.00010 2.91410 R48 2.07083 0.00319 -0.00130 -0.00259 -0.00389 2.06694 R49 2.05751 0.00928 -0.00016 -0.00027 -0.00043 2.05708 R50 2.07372 0.00240 -0.00155 -0.00368 -0.00523 2.06849 R51 2.07170 0.00354 -0.00127 -0.00244 -0.00371 2.06799 R52 2.06959 0.00167 -0.00153 -0.00510 -0.00663 2.06296 R53 2.07521 0.00335 -0.00137 -0.00203 -0.00340 2.07181 R54 2.06962 0.00326 -0.00128 -0.00259 -0.00386 2.06576 R55 2.06605 0.00358 -0.00106 -0.00354 -0.00461 2.06145 R56 2.07362 0.00323 -0.00136 -0.00235 -0.00371 2.06991 R57 2.04787 0.00124 -0.00061 -0.01566 -0.01627 2.03160 R58 2.04961 0.00178 -0.00061 -0.01522 -0.01583 2.03378 R59 2.57892 -0.00554 0.00006 0.00362 0.00372 2.58264 R60 2.04453 0.00182 -0.00046 -0.01619 -0.01665 2.02788 R61 2.89632 0.00016 -0.00022 -0.00463 -0.00485 2.89146 R62 2.90892 -0.00101 0.00008 -0.00389 -0.00381 2.90511 R63 2.90492 -0.00129 -0.00009 -0.00599 -0.00608 2.89884 R64 2.06769 0.00334 -0.00122 -0.00310 -0.00432 2.06337 R65 2.06843 0.00160 -0.00129 0.00273 0.00144 2.06987 R66 2.07388 0.00336 -0.00135 -0.00264 -0.00400 2.06988 R67 2.06919 0.00331 -0.00125 -0.00292 -0.00417 2.06502 R68 2.07224 0.00332 -0.00132 -0.00254 -0.00386 2.06837 R69 2.07151 0.00308 -0.00121 -0.00377 -0.00498 2.06653 R70 2.07091 0.00361 -0.00127 -0.00274 -0.00401 2.06690 R71 2.07265 0.00380 -0.00128 -0.00286 -0.00414 2.06851 R72 2.06651 -0.00201 -0.00170 0.00785 0.00615 2.07266 R73 2.67253 -0.00032 0.00029 -0.00448 -0.00419 2.66835 R74 2.66032 -0.00023 0.00052 -0.00892 -0.00840 2.65191 R75 2.06557 0.00329 -0.00109 -0.01032 -0.01140 2.05417 R76 2.64162 0.00017 0.00057 -0.00834 -0.00777 2.63385 R77 2.06044 0.00239 -0.00092 -0.01269 -0.01361 2.04683 R78 2.64891 0.00123 0.00065 -0.01204 -0.01140 2.63752 R79 2.05914 0.00257 -0.00091 -0.01235 -0.01325 2.04588 R80 2.64318 0.00019 0.00065 -0.00768 -0.00703 2.63615 R81 2.05958 0.00263 -0.00094 -0.01205 -0.01299 2.04660 R82 2.65217 0.00031 0.00047 -0.00570 -0.00524 2.64694 R83 2.06182 0.00301 -0.00092 -0.01200 -0.01292 2.04889 A1 1.86018 0.01303 0.01114 0.01054 0.02122 1.88140 A2 2.60999 0.01257 -0.00739 0.11304 0.10517 2.71516 A3 1.33498 0.02134 -0.00043 0.01401 0.01259 1.34758 A4 1.56860 -0.01220 -0.00410 -0.05865 -0.06537 1.50323 A5 1.49627 -0.01291 -0.00548 0.06347 0.05677 1.55304 A6 2.16072 0.01652 0.01024 0.09075 0.10099 2.26171 A7 1.87137 -0.00969 0.00327 -0.13021 -0.12694 1.74443 A8 1.90811 0.03024 0.00337 0.07331 0.07668 1.98480 A9 2.15695 0.00051 -0.00022 0.00422 0.00345 2.16040 A10 2.18736 0.00138 0.00053 -0.00355 -0.00273 2.18463 A11 1.92372 -0.00321 -0.00065 -0.00455 -0.00525 1.91847 A12 1.90799 0.00505 0.00072 -0.00271 -0.00203 1.90595 A13 2.29500 -0.02048 -0.00433 -0.02698 -0.03148 2.26352 A14 2.07636 0.01536 0.00346 0.03201 0.03538 2.11175 A15 2.14707 0.00651 0.00148 -0.01450 -0.01390 2.13316 A16 2.21884 -0.00471 -0.00116 0.00963 0.00897 2.22782 A17 1.91707 -0.00192 -0.00036 0.00446 0.00424 1.92131 A18 1.90212 0.00469 0.00026 0.00196 0.00217 1.90430 A19 2.27316 -0.00972 -0.00092 -0.00742 -0.00837 2.26478 A20 2.10671 0.00516 0.00079 0.00437 0.00510 2.11181 A21 2.26459 0.02710 0.00209 -0.06042 -0.05836 2.20623 A22 2.14030 -0.02421 -0.00105 0.04837 0.04732 2.18762 A23 1.87785 -0.00262 -0.00098 0.01247 0.01140 1.88925 A24 1.87959 0.00156 0.00026 0.00179 0.00194 1.88153 A25 2.23890 0.01124 0.00121 -0.03351 -0.03225 2.20665 A26 2.16432 -0.01271 -0.00144 0.03176 0.03038 2.19469 A27 1.84459 -0.01394 -0.00408 0.06282 0.05809 1.90268 A28 1.90902 0.02348 0.00367 -0.01995 -0.01573 1.89329 A29 1.94073 0.00216 0.00106 -0.02996 -0.02843 1.91230 A30 1.87092 0.01496 0.00367 -0.02540 -0.02149 1.84943 A31 1.96398 0.00276 -0.00138 -0.02331 -0.02391 1.94008 A32 1.93113 -0.02735 -0.00274 0.03611 0.03290 1.96403 A33 1.98755 0.01879 0.00402 -0.02234 -0.01836 1.96919 A34 2.43439 -0.01918 -0.00412 0.01065 0.00668 2.44107 A35 1.83800 0.00167 0.00045 0.01131 0.01166 1.84966 A36 2.15495 -0.00242 0.00286 -0.03057 -0.02766 2.12729 A37 1.87512 -0.00040 -0.00029 0.00385 0.00341 1.87853 A38 2.25310 0.00283 -0.00259 0.02679 0.02425 2.27736 A39 1.87710 -0.00307 -0.00036 -0.00627 -0.00665 1.87045 A40 2.16210 -0.00087 0.00234 -0.02066 -0.01832 2.14378 A41 2.24398 0.00393 -0.00198 0.02694 0.02497 2.26895 A42 1.93579 -0.00358 -0.00088 -0.01697 -0.01784 1.91795 A43 1.90224 0.00056 0.00089 -0.00570 -0.00504 1.89720 A44 1.88626 0.00257 -0.00217 0.03515 0.03298 1.91923 A45 1.95470 0.00056 -0.00074 -0.00013 -0.00096 1.95375 A46 1.87088 0.00099 0.00248 -0.01113 -0.00852 1.86235 A47 1.91255 -0.00101 0.00039 0.00041 0.00070 1.91326 A48 1.88956 -0.00026 0.00068 -0.00508 -0.00437 1.88519 A49 1.96420 -0.00050 -0.00379 0.02275 0.01887 1.98307 A50 1.89299 0.00467 0.00190 0.00901 0.01082 1.90382 A51 1.89980 -0.00002 0.00079 -0.00625 -0.00545 1.89434 A52 1.91061 -0.00196 0.00047 -0.01251 -0.01200 1.89861 A53 1.90618 -0.00198 0.00000 -0.00868 -0.00886 1.89732 A54 1.90447 0.00026 -0.00015 0.00291 0.00275 1.90723 A55 1.92186 0.00103 -0.00096 0.01155 0.01056 1.93243 A56 1.93214 -0.00007 -0.00145 0.00895 0.00747 1.93961 A57 1.89935 -0.00084 0.00104 -0.01137 -0.01033 1.88902 A58 1.90438 -0.00021 0.00080 -0.00723 -0.00644 1.89795 A59 1.90126 -0.00020 0.00075 -0.00535 -0.00466 1.89660 A60 1.89216 -0.00116 0.00084 -0.01219 -0.01127 1.88090 A61 1.92156 0.00069 -0.00102 0.01121 0.00994 1.93151 A62 1.95617 0.00277 -0.00351 0.03717 0.03348 1.98965 A63 1.90579 -0.00044 0.00091 -0.01131 -0.01037 1.89542 A64 1.88956 -0.00123 0.00195 -0.02075 -0.01867 1.87089 A65 1.89784 -0.00072 0.00092 -0.00571 -0.00523 1.89261 A66 2.03388 0.01362 0.00221 -0.00924 -0.00669 2.02718 A67 2.39076 -0.01133 -0.00177 0.00795 0.00606 2.39682 A68 1.85388 -0.00132 -0.00008 -0.00054 -0.00083 1.85305 A69 2.16052 -0.00316 0.00247 -0.02716 -0.02461 2.13591 A70 1.87243 0.00093 -0.00002 -0.00046 -0.00068 1.87175 A71 2.25024 0.00223 -0.00247 0.02766 0.02527 2.27551 A72 1.87818 -0.00234 -0.00012 -0.00385 -0.00397 1.87420 A73 2.16292 -0.00154 0.00195 -0.02194 -0.01997 2.14294 A74 2.24182 0.00396 -0.00181 0.02553 0.02374 2.26556 A75 1.94643 -0.00339 -0.00163 -0.00583 -0.00747 1.93895 A76 1.88839 0.00319 0.00176 0.00949 0.01126 1.89965 A77 1.89884 -0.00002 -0.00194 0.01040 0.00842 1.90726 A78 1.91955 0.00148 0.00047 0.00498 0.00541 1.92497 A79 1.89325 0.00102 0.00178 -0.01322 -0.01143 1.88182 A80 1.91730 -0.00235 -0.00048 -0.00579 -0.00631 1.91099 A81 1.88625 -0.00074 0.00091 -0.00957 -0.00861 1.87764 A82 1.91810 0.00299 -0.00036 0.01624 0.01576 1.93386 A83 1.94478 0.00087 -0.00239 0.02200 0.01949 1.96428 A84 1.90596 -0.00115 0.00084 -0.01229 -0.01140 1.89457 A85 1.90146 -0.00051 0.00081 -0.00932 -0.00846 1.89300 A86 1.90679 -0.00151 0.00022 -0.00790 -0.00794 1.89885 A87 1.90112 -0.00019 -0.00016 0.00014 -0.00002 1.90110 A88 1.92480 0.00074 -0.00047 0.00827 0.00776 1.93256 A89 1.92343 0.00080 -0.00124 0.01145 0.01018 1.93361 A90 1.90788 -0.00016 0.00017 -0.00103 -0.00087 1.90701 A91 1.90172 -0.00092 0.00112 -0.01407 -0.01294 1.88878 A92 1.90466 -0.00030 0.00060 -0.00510 -0.00456 1.90010 A93 1.89085 -0.00069 0.00082 -0.00963 -0.00874 1.88211 A94 1.95558 0.00182 -0.00340 0.03159 0.02804 1.98363 A95 1.92517 0.00072 -0.00113 0.01184 0.01052 1.93569 A96 1.88890 -0.00098 0.00197 -0.01944 -0.01738 1.87153 A97 1.90450 -0.00050 0.00090 -0.01069 -0.00976 1.89474 A98 1.89796 -0.00045 0.00093 -0.00522 -0.00463 1.89333 A99 1.91565 -0.00352 0.00001 0.00296 0.00274 1.91839 A100 2.17618 0.00159 0.00062 -0.00673 -0.00619 2.16999 A101 2.19097 0.00225 -0.00059 0.00450 0.00383 2.19481 A102 2.14324 -0.00553 0.00268 -0.02633 -0.02373 2.11951 A103 1.88602 0.00452 0.00114 -0.01609 -0.01504 1.87098 A104 2.25365 0.00116 -0.00381 0.04294 0.03905 2.29269 A105 1.86566 0.00006 -0.00042 -0.00114 -0.00162 1.86405 A106 2.15835 -0.00335 0.00317 -0.03282 -0.02962 2.12872 A107 2.25917 0.00330 -0.00275 0.03397 0.03124 2.29041 A108 1.90013 -0.00025 -0.00037 0.01168 0.01134 1.91147 A109 1.88099 0.00004 -0.00007 -0.00367 -0.00377 1.87721 A110 1.87658 0.00132 -0.00045 0.00699 0.00660 1.88318 A111 1.92441 -0.00160 -0.00009 0.00078 0.00067 1.92508 A112 1.93641 0.00502 0.00126 -0.01876 -0.01751 1.91890 A113 1.94335 -0.00451 -0.00034 0.00387 0.00349 1.94684 A114 1.89422 -0.00094 0.00064 -0.00836 -0.00769 1.88653 A115 1.93690 0.00285 -0.00152 0.01137 0.00975 1.94665 A116 1.92996 0.00061 -0.00147 0.01699 0.01543 1.94539 A117 1.89929 -0.00082 0.00109 -0.00967 -0.00856 1.89073 A118 1.90059 -0.00068 0.00109 -0.01359 -0.01245 1.88814 A119 1.90229 -0.00111 0.00023 0.00231 0.00235 1.90464 A120 1.89928 -0.00017 0.00031 -0.00310 -0.00277 1.89652 A121 1.92355 0.00093 -0.00128 0.01423 0.01285 1.93641 A122 1.93618 0.00110 -0.00201 0.01907 0.01697 1.95315 A123 1.90609 -0.00057 0.00079 -0.00931 -0.00850 1.89759 A124 1.89829 -0.00088 0.00135 -0.01512 -0.01374 1.88454 A125 1.90008 -0.00045 0.00088 -0.00654 -0.00585 1.89423 A126 1.90096 -0.00046 0.00023 -0.00260 -0.00236 1.89860 A127 1.93211 -0.00036 -0.00156 0.01344 0.01186 1.94397 A128 1.92119 0.00260 -0.00086 0.00495 0.00405 1.92524 A129 1.90071 -0.00065 0.00125 -0.01594 -0.01467 1.88604 A130 1.90641 -0.00009 0.00038 -0.00016 0.00022 1.90663 A131 1.90219 -0.00107 0.00058 -0.00005 0.00047 1.90265 A132 2.07516 0.00001 -0.00002 -0.00036 -0.00040 2.07476 A133 2.16757 -0.00090 -0.00067 0.00478 0.00409 2.17166 A134 2.03950 0.00088 0.00071 -0.00489 -0.00418 2.03532 A135 2.07563 -0.00018 0.00063 -0.00604 -0.00541 2.07022 A136 2.12850 -0.00010 -0.00109 0.00865 0.00756 2.13606 A137 2.07906 0.00028 0.00046 -0.00261 -0.00216 2.07690 A138 2.09446 0.00033 -0.00083 0.00706 0.00623 2.10069 A139 2.09294 -0.00053 0.00077 -0.00629 -0.00552 2.08742 A140 2.09578 0.00020 0.00006 -0.00077 -0.00071 2.09507 A141 2.09922 -0.00013 0.00038 -0.00365 -0.00327 2.09595 A142 2.08406 0.00025 -0.00007 0.00147 0.00139 2.08545 A143 2.09991 -0.00012 -0.00031 0.00219 0.00187 2.10178 A144 2.09521 0.00006 0.00027 -0.00215 -0.00188 2.09333 A145 2.09631 -0.00001 -0.00045 0.00359 0.00314 2.09945 A146 2.09166 -0.00005 0.00018 -0.00143 -0.00125 2.09041 A147 2.12455 -0.00048 0.00012 -0.00238 -0.00226 2.12230 A148 2.08889 0.00039 -0.00057 0.00548 0.00490 2.09379 A149 2.06974 0.00009 0.00045 -0.00311 -0.00266 2.06707 A150 3.19516 0.03438 0.01070 0.02454 0.03382 3.22898 A151 3.07329 0.01325 -0.00004 0.05678 0.05817 3.13146 D1 -0.51081 0.00188 -0.00321 0.02811 0.02613 -0.48468 D2 -2.60727 -0.01368 -0.00655 -0.00529 -0.01287 -2.62014 D3 2.69909 -0.01137 -0.00317 -0.02867 -0.03204 2.66705 D4 0.01326 -0.00134 -0.00851 0.06563 0.05814 0.07140 D5 2.70096 0.01348 -0.01354 0.16880 0.15424 2.85520 D6 0.15766 -0.01120 0.00461 -0.05455 -0.05063 0.10703 D7 3.02407 -0.00157 0.00714 -0.05674 -0.05024 2.97384 D8 -2.00657 -0.03030 -0.00342 -0.08773 -0.09032 -2.09689 D9 0.85984 -0.02067 -0.00089 -0.08993 -0.08993 0.76992 D10 1.09847 -0.00499 0.00204 -0.03478 -0.03246 1.06600 D11 -2.31831 0.00464 0.00458 -0.03697 -0.03206 -2.35037 D12 1.74359 0.01928 -0.00574 0.10782 0.10282 1.84641 D13 -1.27679 0.00643 -0.01175 0.13182 0.12081 -1.15598 D14 -0.96317 0.00908 -0.00090 0.02367 0.02258 -0.94059 D15 2.29963 -0.00378 -0.00690 0.04767 0.04057 2.34021 D16 1.02221 -0.02478 0.00783 -0.40933 -0.40150 0.62071 D17 -0.59612 0.00649 0.00090 0.03855 0.03970 -0.55641 D18 1.41287 0.02777 0.00471 0.03224 0.03704 1.44991 D19 -2.73230 0.01076 0.00452 0.04425 0.04924 -2.68306 D20 2.34080 -0.00261 -0.00139 0.01211 0.01084 2.35164 D21 -1.93340 0.01867 0.00242 0.00580 0.00818 -1.92522 D22 0.20461 0.00166 0.00223 0.01781 0.02038 0.22499 D23 -0.43080 -0.00387 -0.00270 0.00274 0.00012 -0.43068 D24 2.89487 -0.00596 -0.00354 0.00244 -0.00100 2.89387 D25 2.88845 0.00361 -0.00084 0.02576 0.02506 2.91351 D26 -0.06907 0.00153 -0.00168 0.02546 0.02395 -0.04513 D27 0.21925 0.00477 0.00207 0.00684 0.00879 0.22804 D28 -2.91690 0.00477 0.00346 -0.00524 -0.00189 -2.91879 D29 -3.10378 -0.00300 0.00007 -0.01570 -0.01582 -3.11959 D30 0.04326 -0.00299 0.00146 -0.02779 -0.02650 0.01676 D31 -2.81186 -0.01063 -0.00152 -0.00833 -0.01009 -2.82195 D32 0.06919 0.00056 0.00130 -0.01386 -0.01272 0.05648 D33 0.42716 -0.01087 -0.00005 -0.03979 -0.03947 0.38769 D34 -2.97498 0.00032 0.00276 -0.04533 -0.04209 -3.01707 D35 -0.04464 -0.00222 -0.00039 -0.00207 -0.00254 -0.04718 D36 3.09733 0.00057 0.00053 -0.00655 -0.00620 3.09113 D37 3.01358 -0.00425 -0.00220 0.02136 0.01975 3.03333 D38 -0.12763 -0.00145 -0.00128 0.01688 0.01610 -0.11154 D39 0.22603 -0.00218 -0.00121 -0.01110 -0.01222 0.21381 D40 -1.93378 -0.00088 -0.00030 0.00435 0.00399 -1.92978 D41 2.27209 -0.00146 -0.00000 -0.01312 -0.01326 2.25883 D42 -2.81045 -0.00172 0.00058 -0.04309 -0.04235 -2.85281 D43 1.31293 -0.00042 0.00149 -0.02765 -0.02614 1.28679 D44 -0.76439 -0.00100 0.00179 -0.04512 -0.04339 -0.80779 D45 0.76015 -0.00529 -0.00106 -0.04517 -0.04607 0.71408 D46 -1.27483 -0.03245 -0.00493 -0.04095 -0.04559 -1.32042 D47 2.88139 -0.01020 -0.00312 -0.05424 -0.05757 2.82382 D48 -2.35739 0.00175 0.00066 -0.02106 -0.02015 -2.37754 D49 1.89082 -0.02541 -0.00321 -0.01684 -0.01967 1.87114 D50 -0.23615 -0.00317 -0.00140 -0.03013 -0.03165 -0.26780 D51 0.15173 -0.00285 0.00164 0.00417 0.00591 0.15764 D52 -3.07588 0.00524 0.00581 -0.01207 -0.00615 -3.08203 D53 -3.01025 -0.00888 0.00016 -0.01615 -0.01583 -3.02607 D54 0.04533 -0.00079 0.00433 -0.03239 -0.02789 0.01744 D55 -0.05655 -0.00385 -0.00176 -0.00743 -0.00936 -0.06591 D56 3.08224 -0.00340 -0.00378 0.00345 -0.00075 3.08149 D57 3.10648 0.00231 -0.00026 0.01430 0.01421 3.12069 D58 -0.03791 0.00277 -0.00229 0.02518 0.02282 -0.01510 D59 2.99298 0.01120 0.00091 0.00453 0.00531 2.99829 D60 -0.03571 -0.00158 -0.00475 0.02738 0.02246 -0.01325 D61 -0.09519 0.00811 -0.00313 0.02883 0.02556 -0.06963 D62 -3.12389 -0.00468 -0.00879 0.05168 0.04271 -3.08118 D63 0.01309 0.00330 0.00342 -0.01240 -0.00886 0.00424 D64 -3.10528 -0.00049 -0.00012 -0.00165 -0.00172 -3.10700 D65 3.10726 0.00551 0.00699 -0.03439 -0.02749 3.07977 D66 -0.01111 0.00173 0.00345 -0.02363 -0.02035 -0.03146 D67 -0.32658 0.00306 -0.00140 0.05301 0.05157 -0.27501 D68 1.78675 0.00489 -0.00069 0.06182 0.06104 1.84780 D69 -2.41411 0.00390 -0.00138 0.06624 0.06490 -2.34921 D70 2.87377 -0.00027 -0.00584 0.07985 0.07404 2.94781 D71 -1.29608 0.00157 -0.00512 0.08867 0.08351 -1.21257 D72 0.78624 0.00058 -0.00581 0.09309 0.08737 0.87360 D73 0.13267 0.00615 0.00407 -0.03771 -0.03347 0.09920 D74 2.12471 0.00934 0.00316 0.01261 0.01531 2.14002 D75 -2.01106 0.00568 0.00211 -0.01047 -0.00845 -2.01951 D76 -2.97265 -0.00489 0.00061 -0.05507 -0.05404 -3.02669 D77 -0.98062 -0.00171 -0.00030 -0.00475 -0.00526 -0.98587 D78 1.16680 -0.00537 -0.00135 -0.02783 -0.02902 1.13778 D79 -3.10966 -0.01819 -0.00342 -0.04920 -0.05193 3.12160 D80 0.00361 -0.00649 -0.00155 -0.02173 -0.02292 -0.01931 D81 -0.00010 -0.00890 -0.00036 -0.03299 -0.03337 -0.03347 D82 3.11317 0.00280 0.00151 -0.00552 -0.00436 3.10880 D83 -0.00567 0.00874 0.00246 0.01373 0.01724 0.01157 D84 3.11283 0.01517 0.00297 0.03677 0.04022 -3.13014 D85 -3.11801 -0.00085 -0.00033 0.00131 0.00129 -3.11672 D86 0.00048 0.00558 0.00018 0.02435 0.02427 0.02476 D87 -0.00031 0.00874 0.00041 0.02879 0.02910 0.02879 D88 -3.11328 -0.00307 -0.00149 0.00126 -0.00022 -3.11350 D89 3.11245 0.01177 0.00148 0.03088 0.03224 -3.13850 D90 -0.00052 -0.00004 -0.00042 0.00335 0.00292 0.00240 D91 0.00060 -0.00506 -0.00029 -0.01298 -0.01327 -0.01266 D92 3.14063 -0.00058 0.00046 -0.00900 -0.00838 3.13224 D93 -3.11369 -0.00840 -0.00133 -0.01365 -0.01510 -3.12879 D94 0.02634 -0.00392 -0.00058 -0.00968 -0.01022 0.01612 D95 0.06869 -0.00196 -0.00204 0.00022 -0.00181 0.06688 D96 2.15600 -0.00399 -0.00240 0.00562 0.00321 2.15921 D97 -2.03045 -0.00859 -0.00308 0.01205 0.00892 -2.02153 D98 -3.10604 0.00182 -0.00080 0.00194 0.00119 -3.10486 D99 -1.01873 -0.00022 -0.00116 0.00734 0.00620 -1.01253 D100 1.07800 -0.00481 -0.00184 0.01377 0.01191 1.08992 D101 1.13048 -0.00926 -0.00211 0.00718 0.00499 1.13547 D102 -1.96252 -0.00910 -0.00294 0.01925 0.01626 -1.94627 D103 -0.93507 0.00515 0.00322 -0.03674 -0.03353 -0.96860 D104 2.25511 0.00531 0.00240 -0.02467 -0.02226 2.23285 D105 -3.02751 0.00323 0.00136 -0.01378 -0.01236 -3.03988 D106 0.16267 0.00338 0.00054 -0.00171 -0.00109 0.16157 D107 0.00117 0.00287 -0.00068 0.01793 0.01738 0.01854 D108 -3.14083 -0.00010 -0.00163 0.02267 0.02137 -3.11945 D109 -3.13458 0.00290 0.00074 0.00518 0.00568 -3.12890 D110 0.00662 -0.00007 -0.00021 0.00993 0.00967 0.01629 D111 3.13126 0.00103 0.00040 0.00690 0.00731 3.13856 D112 -1.05134 0.00052 -0.00051 0.00988 0.00934 -1.04200 D113 1.05957 0.00091 -0.00165 0.01964 0.01808 1.07765 D114 -1.02247 -0.00041 0.00040 -0.01266 -0.01227 -1.03474 D115 1.07812 -0.00092 -0.00051 -0.00968 -0.01024 1.06788 D116 -3.09415 -0.00053 -0.00165 0.00008 -0.00150 -3.09565 D117 1.07580 -0.00068 0.00205 -0.01945 -0.01745 1.05836 D118 -3.10680 -0.00119 0.00114 -0.01647 -0.01541 -3.12221 D119 -0.99588 -0.00080 -0.00000 -0.00671 -0.00668 -1.00256 D120 -3.13182 -0.00201 -0.00015 -0.01480 -0.01492 3.13645 D121 -1.04819 -0.00225 0.00045 -0.01995 -0.01948 -1.06767 D122 1.05527 -0.00187 -0.00015 -0.01327 -0.01338 1.04189 D123 1.00283 0.00176 0.00084 0.01090 0.01176 1.01459 D124 3.08645 0.00153 0.00145 0.00575 0.00720 3.09366 D125 -1.09327 0.00190 0.00085 0.01243 0.01330 -1.07997 D126 -1.07097 0.00084 -0.00204 0.02461 0.02252 -1.04846 D127 1.01265 0.00060 -0.00144 0.01946 0.01796 1.03061 D128 3.11611 0.00098 -0.00204 0.02614 0.02406 3.14017 D129 -3.13994 0.00197 -0.00060 0.02873 0.02817 -3.11177 D130 -1.05616 0.00113 0.00041 0.01416 0.01451 -1.04165 D131 1.05865 0.00256 -0.00140 0.03971 0.03852 1.09717 D132 -1.05244 -0.00032 -0.00148 0.02155 0.02004 -1.03240 D133 1.03134 -0.00116 -0.00048 0.00697 0.00639 1.03772 D134 -3.13704 0.00027 -0.00229 0.03253 0.03039 -3.10664 D135 1.07248 0.00037 -0.00061 0.01484 0.01413 1.08661 D136 -3.12693 -0.00047 0.00039 0.00027 0.00047 -3.12646 D137 -1.01212 0.00096 -0.00142 0.02582 0.02448 -0.98763 D138 0.01477 -0.00358 -0.00069 -0.00769 -0.00835 0.00642 D139 3.13176 0.00033 0.00304 -0.01994 -0.01697 3.11479 D140 -3.12982 -0.00310 -0.00277 0.00381 0.00109 -3.12873 D141 -0.01283 0.00081 0.00096 -0.00844 -0.00754 -0.02037 D142 -3.13504 0.00167 0.00094 0.01092 0.01182 -3.12322 D143 -1.05662 0.00155 0.00230 -0.00031 0.00186 -1.05476 D144 1.05956 0.00225 0.00080 0.01530 0.01614 1.07571 D145 1.05308 -0.00112 -0.00052 -0.00054 -0.00106 1.05202 D146 3.13150 -0.00124 0.00084 -0.01176 -0.01102 3.12048 D147 -1.03551 -0.00055 -0.00066 0.00385 0.00326 -1.03224 D148 -1.04420 0.00023 -0.00132 0.01168 0.01041 -1.03379 D149 1.03422 0.00011 0.00004 0.00045 0.00045 1.03467 D150 -3.13278 0.00081 -0.00146 0.01607 0.01473 -3.11805 D151 3.12885 0.00001 0.00019 -0.00824 -0.00809 3.12076 D152 -1.06055 0.00015 0.00002 -0.00438 -0.00441 -1.06496 D153 1.04343 0.00077 -0.00033 0.00200 0.00166 1.04509 D154 -1.02443 -0.00121 -0.00040 -0.00632 -0.00670 -1.03112 D155 1.06936 -0.00107 -0.00057 -0.00246 -0.00302 1.06634 D156 -3.10984 -0.00046 -0.00092 0.00392 0.00305 -3.10679 D157 1.05822 -0.00050 0.00178 -0.02310 -0.02131 1.03691 D158 -3.13117 -0.00036 0.00161 -0.01924 -0.01764 3.13437 D159 -1.02719 0.00025 0.00126 -0.01286 -0.01157 -1.03876 D160 3.14106 -0.00244 -0.00015 -0.02472 -0.02486 3.11620 D161 -1.05956 -0.00300 0.00075 -0.03586 -0.03524 -1.09479 D162 1.05753 -0.00184 -0.00107 -0.01279 -0.01376 1.04376 D163 1.02073 0.00108 0.00194 -0.01590 -0.01391 1.00682 D164 3.10330 0.00052 0.00283 -0.02704 -0.02429 3.07901 D165 -1.06281 0.00168 0.00102 -0.00397 -0.00281 -1.06562 D166 -1.07795 0.00005 0.00056 -0.01042 -0.00988 -1.08783 D167 1.00462 -0.00051 0.00145 -0.02156 -0.02025 0.98436 D168 3.12170 0.00065 -0.00036 0.00152 0.00122 3.12292 D169 -0.00066 -0.00030 0.00007 -0.00688 -0.00657 -0.00724 D170 -3.14057 -0.00512 -0.00072 -0.01108 -0.01200 3.13062 D171 3.11590 0.00656 0.00072 0.01679 0.01832 3.13422 D172 -0.02400 0.00174 -0.00007 0.01259 0.01289 -0.01111 D173 3.14064 -0.00193 0.00000 -0.00157 -0.00155 3.13909 D174 -1.05631 -0.00181 0.00082 -0.01189 -0.01110 -1.06741 D175 1.05697 -0.00088 -0.00084 0.01010 0.00935 1.06632 D176 1.08054 -0.00089 0.00037 -0.00458 -0.00421 1.07633 D177 -3.11641 -0.00077 0.00118 -0.01489 -0.01375 -3.13016 D178 -1.00314 0.00015 -0.00048 0.00710 0.00670 -0.99644 D179 -1.08076 0.00250 -0.00002 0.00307 0.00301 -1.07775 D180 1.00548 0.00262 0.00079 -0.00724 -0.00654 0.99894 D181 3.11875 0.00354 -0.00087 0.01475 0.01391 3.13266 D182 -3.14025 0.00007 -0.00013 0.00023 0.00010 -3.14015 D183 -1.05056 -0.00018 0.00026 -0.00451 -0.00430 -1.05485 D184 1.05517 0.00059 -0.00075 0.00919 0.00850 1.06367 D185 -1.06841 -0.00112 -0.00066 0.01258 0.01193 -1.05648 D186 1.02128 -0.00137 -0.00027 0.00785 0.00753 1.02881 D187 3.12701 -0.00060 -0.00129 0.02155 0.02033 -3.13585 D188 1.08886 0.00100 0.00065 -0.00822 -0.00759 1.08127 D189 -3.10463 0.00076 0.00104 -0.01295 -0.01199 -3.11661 D190 -0.99890 0.00152 0.00002 0.00075 0.00081 -0.99809 D191 -3.13683 0.00201 -0.00021 0.00644 0.00622 -3.13061 D192 -1.04749 0.00070 0.00052 -0.00662 -0.00614 -1.05363 D193 1.05666 0.00083 -0.00030 0.00525 0.00496 1.06162 D194 1.07034 -0.00136 -0.00021 -0.00128 -0.00147 1.06887 D195 -3.12351 -0.00267 0.00052 -0.01434 -0.01383 -3.13734 D196 -1.01936 -0.00254 -0.00030 -0.00246 -0.00273 -1.02209 D197 -1.08010 0.00032 -0.00076 0.00842 0.00766 -1.07243 D198 1.00924 -0.00099 -0.00003 -0.00464 -0.00470 1.00454 D199 3.11339 -0.00086 -0.00084 0.00723 0.00641 3.11980 D200 0.01341 0.00039 -0.00062 0.01088 0.01026 0.02366 D201 -3.12692 0.00057 -0.00087 0.01522 0.01434 -3.11259 D202 3.10996 0.00019 0.00012 -0.00005 0.00008 3.11004 D203 -0.03038 0.00038 -0.00014 0.00429 0.00416 -0.02621 D204 3.12488 -0.00059 0.00099 -0.01683 -0.01584 3.10905 D205 -0.01210 -0.00050 0.00075 -0.01340 -0.01264 -0.02474 D206 0.03097 -0.00041 0.00020 -0.00509 -0.00489 0.02608 D207 -3.10601 -0.00032 -0.00005 -0.00167 -0.00170 -3.10771 D208 -3.13444 -0.00017 0.00015 -0.00295 -0.00282 -3.13726 D209 0.00832 -0.00013 0.00003 -0.00124 -0.00122 0.00710 D210 0.00842 0.00001 -0.00011 0.00139 0.00128 0.00970 D211 -3.13201 0.00006 -0.00023 0.00311 0.00288 -3.12913 D212 -3.12731 -0.00020 0.00029 -0.00485 -0.00456 -3.13187 D213 0.01433 -0.00014 0.00003 -0.00129 -0.00126 0.01307 D214 0.01544 -0.00015 0.00017 -0.00314 -0.00297 0.01248 D215 -3.12610 -0.00009 -0.00008 0.00042 0.00033 -3.12577 D216 3.12873 0.00005 0.00016 -0.00162 -0.00145 3.12728 D217 -0.01371 0.00011 0.00001 0.00062 0.00063 -0.01308 D218 -0.01281 0.00012 -0.00009 0.00194 0.00186 -0.01095 D219 3.12793 0.00017 -0.00024 0.00418 0.00394 3.13188 D220 -0.00965 0.00019 -0.00012 0.00257 0.00246 -0.00720 D221 3.12737 0.00010 0.00012 -0.00080 -0.00067 3.12671 D222 3.13109 0.00024 -0.00027 0.00480 0.00454 3.13563 D223 -0.01506 0.00015 -0.00002 0.00143 0.00142 -0.01365 Item Value Threshold Converged? Maximum Force 0.034377 0.000450 NO RMS Force 0.006642 0.000300 NO Maximum Displacement 1.080620 0.001800 NO RMS Displacement 0.151560 0.001200 NO Predicted change in Energy=-2.687006D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.745704 -0.703181 0.235227 2 16 0 -1.773132 -0.040145 -1.666490 3 16 0 -4.172524 -0.131644 -0.180640 4 16 0 -3.671180 0.977300 1.415567 5 16 0 -1.955111 0.046721 1.963585 6 7 0 1.780551 -0.073100 1.130320 7 7 0 0.964511 -1.274096 2.762726 8 7 0 1.589157 -0.745919 -1.321289 9 7 0 0.343385 -2.343741 -2.131598 10 7 0 1.228921 1.643777 -0.659576 11 7 0 -0.094651 3.354887 -0.425378 12 5 0 2.085933 0.369882 -0.336221 13 6 0 0.712492 -0.838235 1.482402 14 6 0 2.664575 0.020742 2.192650 15 1 0 3.567742 0.598726 2.129824 16 6 0 2.157760 -0.708954 3.213309 17 1 0 2.538138 -0.866752 4.202575 18 6 0 0.207639 -2.263350 3.607911 19 6 0 -0.801032 -3.018081 2.746108 20 1 0 -1.329812 -3.728308 3.388001 21 1 0 -1.536853 -2.370347 2.265161 22 1 0 -0.265651 -3.573443 1.973900 23 6 0 -0.473548 -1.507406 4.760836 24 1 0 -1.031209 -2.217525 5.378686 25 1 0 0.271836 -1.013193 5.394396 26 1 0 -1.165591 -0.753004 4.382160 27 6 0 1.179862 -3.319744 4.182384 28 1 0 0.590588 -4.034914 4.762599 29 1 0 1.686424 -3.858424 3.374789 30 1 0 1.936862 -2.908730 4.850565 31 6 0 0.411596 -1.400374 -1.140591 32 6 0 2.249775 -1.252650 -2.427250 33 1 0 3.193887 -0.864185 -2.761310 34 6 0 1.482788 -2.249131 -2.931509 35 1 0 1.639825 -2.866939 -3.793380 36 6 0 -0.763340 -3.310465 -2.468061 37 6 0 -1.760779 -3.428030 -1.315062 38 1 0 -2.524001 -4.153412 -1.611135 39 1 0 -1.269205 -3.790786 -0.414104 40 1 0 -2.254850 -2.477799 -1.089018 41 6 0 -1.476802 -2.825334 -3.744355 42 1 0 -2.266729 -3.537546 -4.001915 43 1 0 -1.917864 -1.838858 -3.589192 44 1 0 -0.775777 -2.771933 -4.585611 45 6 0 -0.160741 -4.708254 -2.715145 46 1 0 -0.983933 -5.394416 -2.930826 47 1 0 0.522651 -4.746325 -3.564572 48 1 0 0.369340 -5.068008 -1.826674 49 6 0 0.465148 2.314653 0.190770 50 1 0 0.327592 2.047486 1.222996 51 6 0 1.131814 2.247160 -1.895787 52 1 0 1.652937 1.857596 -2.753071 53 6 0 0.306086 3.326999 -1.754667 54 1 0 -0.022823 4.063181 -2.462778 55 6 0 -1.021111 4.359893 0.188779 56 6 0 -1.166901 4.073595 1.684766 57 1 0 -1.842947 4.819101 2.108329 58 1 0 -1.592923 3.080637 1.864451 59 1 0 -0.205089 4.150665 2.203163 60 6 0 -0.406503 5.751856 -0.030420 61 1 0 -1.068275 6.500035 0.412764 62 1 0 0.575998 5.825304 0.446345 63 1 0 -0.295684 5.986242 -1.092803 64 6 0 -2.383595 4.230205 -0.504018 65 1 0 -3.068878 4.966154 -0.073819 66 1 0 -2.305443 4.426418 -1.578057 67 1 0 -2.792936 3.223846 -0.353475 68 6 0 3.683881 0.633664 -0.504670 69 6 0 4.572783 -0.454950 -0.368297 70 1 0 4.160923 -1.442499 -0.176648 71 6 0 5.955291 -0.306456 -0.464372 72 1 0 6.606822 -1.165202 -0.358351 73 6 0 6.498427 0.958341 -0.695259 74 1 0 7.570692 1.081322 -0.780259 75 6 0 5.649734 2.059394 -0.811042 76 1 0 6.064109 3.046149 -0.976946 77 6 0 4.262193 1.895339 -0.712206 78 1 0 3.631469 2.773553 -0.792684 79 16 0 -3.783642 0.349053 -2.018831 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0853151 0.0711193 0.0640531 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7423.6414295311 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187231 LenP2D= 359285. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.11D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.993657 0.049010 0.004052 0.101127 Ang= 12.91 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 77266875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3690. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3284 758. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3690. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3277 599. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.02406 SCF Done: E(RMN15L) = -4904.25631742 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0034 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187231 LenP2D= 359285. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001806069 -0.006863458 0.003667624 2 16 0.030749241 0.013678950 -0.030879922 3 16 -0.053523648 -0.042521197 0.052845856 4 16 0.001564632 0.000259595 -0.021865716 5 16 0.004842765 0.015123645 0.001045762 6 7 0.006647147 -0.001200807 0.000010077 7 7 0.001264621 -0.002290359 -0.000345304 8 7 -0.002498621 0.007233657 0.004670430 9 7 0.001404089 -0.000235940 0.002747505 10 7 0.008934592 0.002109307 0.004246834 11 7 -0.003400230 -0.003782006 -0.005726924 12 5 0.004611479 0.000712284 0.001095107 13 6 -0.003274525 -0.005371401 0.005843907 14 6 -0.002413795 -0.000342591 0.000130094 15 1 0.003009233 0.006463677 -0.003720785 16 6 0.001535331 -0.006888598 -0.002325016 17 1 -0.003461527 0.006092553 0.006850618 18 6 -0.001473811 -0.000056949 -0.002826269 19 6 -0.001034910 -0.000501010 -0.000378594 20 1 -0.001674052 -0.000778883 0.004900683 21 1 -0.000817116 -0.000499035 0.000179141 22 1 0.007896808 -0.002641211 0.001463108 23 6 0.003226869 0.000425037 0.000245203 24 1 -0.001823254 -0.000848597 0.004645220 25 1 0.000092248 0.004847471 -0.000081312 26 1 -0.001408117 -0.001913956 -0.002372482 27 6 0.000496218 -0.002268375 -0.006579722 28 1 -0.001896395 -0.002399640 0.003839780 29 1 0.004467280 -0.001196490 0.000121741 30 1 -0.002292489 0.006664855 -0.002561236 31 6 -0.003335961 0.000413743 0.005470514 32 6 -0.003638140 -0.001676466 0.000194065 33 1 0.005107988 0.005541855 -0.003544181 34 6 -0.007369027 -0.002294029 -0.001461860 35 1 0.007180423 -0.005493582 0.002394384 36 6 -0.000335074 0.001732069 -0.002075780 37 6 -0.000349816 -0.002118395 -0.004152605 38 1 0.000706612 -0.004232407 0.003467623 39 1 -0.001924203 0.007701706 0.006792298 40 1 -0.000343173 -0.001264602 0.000061213 41 6 0.001373657 0.003085928 0.001912490 42 1 0.000282128 -0.004015204 0.002998045 43 1 -0.002442368 -0.000549831 -0.001977738 44 1 0.004458418 0.000550628 -0.001192464 45 6 -0.003949789 0.002828792 -0.002473427 46 1 -0.000984626 -0.004156584 0.002828543 47 1 0.005387118 0.000341496 -0.004203762 48 1 -0.001182842 0.003451316 0.002754433 49 6 -0.001682384 0.003682684 -0.000318786 50 1 -0.004948571 0.002621817 0.004369986 51 6 -0.010535258 0.002316799 -0.001755086 52 1 0.007628845 -0.000996749 -0.000742266 53 6 -0.000101372 0.002776720 0.004855019 54 1 -0.000333943 -0.004000446 -0.007661728 55 6 0.002389796 -0.000164720 -0.002016709 56 6 0.003506564 -0.000425043 -0.000845941 57 1 -0.004413535 -0.000633327 -0.002562455 58 1 -0.000207017 -0.002167016 0.003217716 59 1 0.000792538 0.004547571 0.000193942 60 6 -0.000597657 -0.002258688 0.003473816 61 1 -0.004753588 -0.000144638 -0.002165987 62 1 0.000799221 0.004189179 0.001449710 63 1 0.003292532 -0.002999852 -0.002707549 64 6 0.001889831 0.002331933 -0.000109455 65 1 -0.004512114 -0.000803686 -0.001379796 66 1 0.003634216 -0.001785077 -0.003108458 67 1 0.000119008 -0.001628364 0.002744443 68 6 -0.000670406 -0.002367001 -0.000237434 69 6 -0.001299732 -0.001154081 -0.002310233 70 1 -0.000021835 -0.003899691 0.006788359 71 6 -0.002936231 -0.002407395 -0.001167648 72 1 0.004227038 0.001787578 0.005720149 73 6 -0.002204853 -0.001455874 -0.002234405 74 1 0.004426543 0.006005808 -0.001532328 75 6 0.000105005 -0.001191121 0.002729850 76 1 -0.000004036 0.003491891 -0.006705795 77 6 0.002149961 0.000358981 0.002801719 78 1 -0.004816833 -0.002973893 -0.006065000 79 16 0.012492950 0.018488741 -0.019394850 ------------------------------------------------------------------- Cartesian Forces: Max 0.053523648 RMS 0.007625770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.303795582 RMS 0.023645668 Search for a local minimum. Step number 10 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 10 9 DE= 3.22D-02 DEPred=-2.69D-02 R=-1.20D+00 Trust test=-1.20D+00 RLast= 6.76D-01 DXMaxT set to 1.78D-01 ITU= -1 1 -1 0 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.00230 0.00233 0.00306 0.00333 Eigenvalues --- 0.00343 0.00393 0.00400 0.00446 0.00449 Eigenvalues --- 0.00462 0.00470 0.00533 0.00575 0.00593 Eigenvalues --- 0.01128 0.01200 0.01341 0.01370 0.01480 Eigenvalues --- 0.01512 0.01620 0.01922 0.01997 0.02146 Eigenvalues --- 0.02205 0.02213 0.02215 0.02245 0.02267 Eigenvalues --- 0.02280 0.02282 0.02290 0.02305 0.02345 Eigenvalues --- 0.02478 0.02512 0.02539 0.02583 0.02592 Eigenvalues --- 0.02594 0.02601 0.02788 0.03051 0.03239 Eigenvalues --- 0.04095 0.04501 0.04531 0.04606 0.04847 Eigenvalues --- 0.04885 0.05183 0.05207 0.05255 0.05314 Eigenvalues --- 0.05394 0.05419 0.05474 0.05499 0.05527 Eigenvalues --- 0.05562 0.05595 0.05600 0.05608 0.05609 Eigenvalues --- 0.05650 0.05743 0.05752 0.05799 0.05831 Eigenvalues --- 0.05855 0.05904 0.05913 0.05973 0.05995 Eigenvalues --- 0.06038 0.06595 0.08347 0.09465 0.12106 Eigenvalues --- 0.12698 0.12789 0.14712 0.14823 0.14925 Eigenvalues --- 0.15185 0.15359 0.15396 0.15543 0.15943 Eigenvalues --- 0.15989 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16015 0.16176 0.16517 0.16722 0.18118 Eigenvalues --- 0.19645 0.20216 0.21419 0.21472 0.21999 Eigenvalues --- 0.22000 0.22780 0.22870 0.22957 0.23068 Eigenvalues --- 0.23456 0.23530 0.23546 0.24036 0.24418 Eigenvalues --- 0.24724 0.24953 0.24981 0.25281 0.26046 Eigenvalues --- 0.26309 0.27301 0.27695 0.28969 0.29156 Eigenvalues --- 0.29246 0.29309 0.29688 0.30001 0.30084 Eigenvalues --- 0.30155 0.30639 0.30932 0.31058 0.31804 Eigenvalues --- 0.32575 0.32940 0.33189 0.40601 0.42063 Eigenvalues --- 0.42369 0.43804 0.44221 0.44353 0.45999 Eigenvalues --- 0.46629 0.46724 0.47994 0.48315 0.49195 Eigenvalues --- 0.49245 0.50003 0.50407 0.51239 0.51263 Eigenvalues --- 0.51268 0.51279 0.51283 0.51309 0.51325 Eigenvalues --- 0.51335 0.51338 0.51348 0.51364 0.51372 Eigenvalues --- 0.51382 0.51393 0.51397 0.51401 0.51412 Eigenvalues --- 0.51442 0.51456 0.51458 0.51467 0.51471 Eigenvalues --- 0.51473 0.51491 0.51502 0.51529 0.51542 Eigenvalues --- 0.53528 0.54875 0.56061 0.56508 0.57031 Eigenvalues --- 0.57586 0.57604 0.57621 0.57635 0.57653 Eigenvalues --- 0.57671 0.57698 0.57721 0.57733 0.57749 Eigenvalues --- 0.57801 0.58035 0.62485 1.54639 3.19096 Eigenvalues --- 2126.98585 RFO step: Lambda=-3.88978650D-02 EMin= 1.23581843D-04 Quartic linear search produced a step of -0.72617. Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.14039567 RMS(Int)= 0.00601646 Iteration 2 RMS(Cart)= 0.01886354 RMS(Int)= 0.00065580 Iteration 3 RMS(Cart)= 0.00068719 RMS(Int)= 0.00025209 Iteration 4 RMS(Cart)= 0.00000133 RMS(Int)= 0.00025208 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27252 0.01650 -0.08438 0.05363 -0.03074 4.24177 R2 4.23072 0.04616 -0.01013 0.00323 -0.00690 4.22383 R3 3.63497 0.00324 0.01176 -0.00576 0.00585 3.64082 R4 3.64394 0.00080 0.00047 0.00619 0.00637 3.65030 R5 3.92671 -0.01724 -0.04433 0.01876 -0.02557 3.90114 R6 3.79312 0.00847 0.02339 -0.00878 0.01461 3.80773 R7 3.83162 0.03939 0.00338 0.00722 0.01060 3.84222 R8 2.95199 -0.00591 -0.00580 0.00737 0.00166 2.95365 R9 2.57041 0.00455 0.01620 -0.00070 0.01522 2.58563 R10 2.61770 0.00341 -0.00187 0.00524 0.00338 2.62107 R11 2.59981 -0.00025 0.00850 -0.01347 -0.00500 2.59481 R12 2.63632 -0.00009 -0.00125 0.00287 0.00165 2.63797 R13 2.84453 -0.00092 0.00385 -0.00625 -0.00240 2.84213 R14 2.96522 -0.00033 0.00504 -0.00253 0.00298 2.96820 R15 2.56865 0.00911 0.00973 0.00171 0.01155 2.58019 R16 2.61599 0.00191 0.00032 0.00282 0.00314 2.61913 R17 2.58878 0.00387 0.00549 -0.00436 0.00107 2.58985 R18 2.63686 -0.00187 -0.00307 0.00031 -0.00272 2.63415 R19 2.84879 -0.00072 -0.00177 -0.00253 -0.00430 2.84449 R20 2.96503 0.00566 0.01056 0.00468 0.01524 2.98026 R21 2.50452 0.01193 0.01543 0.00232 0.01778 2.52230 R22 2.60599 0.00291 -0.00131 0.00268 0.00137 2.60736 R23 2.51774 0.01302 0.01916 0.00379 0.02296 2.54070 R24 2.62419 -0.00190 -0.00533 -0.00023 -0.00557 2.61862 R25 2.83179 -0.00015 0.00493 -0.00168 0.00325 2.83504 R26 3.07706 -0.00307 -0.00615 -0.00089 -0.00704 3.07002 R27 2.02978 0.00803 0.01198 0.01592 0.02791 2.05769 R28 2.55712 0.00126 0.00157 0.00667 0.00830 2.56541 R29 2.02495 0.00961 0.01295 0.01580 0.02875 2.05370 R30 2.88438 0.00612 -0.00539 0.01306 0.00767 2.89205 R31 2.90594 0.00024 0.00102 0.00037 0.00139 2.90733 R32 2.92218 -0.00327 -0.00013 -0.00080 -0.00093 2.92125 R33 2.06669 0.00515 0.00305 0.01489 0.01794 2.08462 R34 2.06344 0.00045 0.00303 0.01467 0.01770 2.08114 R35 2.06263 0.00832 0.00077 0.01974 0.02052 2.08315 R36 2.06750 0.00499 0.00265 0.01522 0.01788 2.08537 R37 2.07116 0.00475 0.00267 0.01506 0.01773 2.08890 R38 2.06270 0.00334 0.00359 0.01526 0.01885 2.08155 R39 2.06609 0.00481 0.00287 0.01504 0.01791 2.08400 R40 2.06922 0.00460 0.00272 0.01508 0.01780 2.08702 R41 2.06010 0.00705 0.00421 0.01492 0.01913 2.07923 R42 2.02989 0.00830 0.01148 0.01624 0.02772 2.05761 R43 2.56023 0.00363 0.00537 0.00411 0.00957 2.56980 R44 2.02577 0.00921 0.01208 0.01611 0.02818 2.05396 R45 2.88956 0.00434 -0.00314 0.00916 0.00601 2.89557 R46 2.91123 0.00014 0.00136 0.00091 0.00227 2.91349 R47 2.91410 -0.00138 0.00008 -0.00038 -0.00031 2.91379 R48 2.06694 0.00537 0.00282 0.01509 0.01791 2.08485 R49 2.05708 0.01044 0.00031 0.02229 0.02260 2.07968 R50 2.06849 0.00021 0.00380 0.01325 0.01705 2.08554 R51 2.06799 0.00494 0.00269 0.01552 0.01821 2.08620 R52 2.06296 0.00310 0.00482 0.01263 0.01745 2.08041 R53 2.07181 0.00458 0.00247 0.01537 0.01784 2.08966 R54 2.06576 0.00508 0.00281 0.01501 0.01781 2.08357 R55 2.06145 0.00650 0.00334 0.01560 0.01894 2.08039 R56 2.06991 0.00453 0.00269 0.01518 0.01788 2.08779 R57 2.03160 0.00708 0.01181 0.01551 0.02732 2.05892 R58 2.03378 0.00772 0.01150 0.01612 0.02762 2.06139 R59 2.58264 -0.00074 -0.00270 -0.00008 -0.00280 2.57983 R60 2.02788 0.00863 0.01209 0.01600 0.02809 2.05598 R61 2.89146 0.00076 0.00352 0.00041 0.00394 2.89540 R62 2.90511 -0.00065 0.00276 -0.00147 0.00130 2.90641 R63 2.89884 0.00182 0.00442 -0.00085 0.00356 2.90240 R64 2.06337 0.00511 0.00314 0.01506 0.01820 2.08157 R65 2.06987 0.00386 -0.00105 0.01468 0.01363 2.08350 R66 2.06988 0.00459 0.00290 0.01516 0.01806 2.08794 R67 2.06502 0.00522 0.00303 0.01518 0.01820 2.08322 R68 2.06837 0.00441 0.00281 0.01504 0.01785 2.08622 R69 2.06653 0.00510 0.00361 0.01493 0.01855 2.08508 R70 2.06690 0.00473 0.00291 0.01520 0.01811 2.08501 R71 2.06851 0.00508 0.00301 0.01567 0.01868 2.08718 R72 2.07266 0.00319 -0.00446 0.01373 0.00927 2.08193 R73 2.66835 0.00121 0.00304 0.00041 0.00345 2.67179 R74 2.65191 0.00370 0.00610 0.00270 0.00880 2.66071 R75 2.05417 0.00782 0.00828 0.01848 0.02676 2.08093 R76 2.63385 0.00395 0.00564 0.00269 0.00832 2.64218 R77 2.04683 0.00731 0.00988 0.01722 0.02711 2.07393 R78 2.63752 0.00795 0.00828 0.00728 0.01556 2.65308 R79 2.04588 0.00760 0.00963 0.01736 0.02699 2.07287 R80 2.63615 0.00357 0.00510 0.00187 0.00697 2.64313 R81 2.04660 0.00756 0.00943 0.01743 0.02686 2.07346 R82 2.64694 0.00354 0.00380 0.00212 0.00592 2.65285 R83 2.04889 0.00826 0.00939 0.01796 0.02735 2.07624 A1 1.88140 0.10008 -0.01541 0.00429 -0.01233 1.86908 A2 2.71516 -0.07185 -0.07637 0.02478 -0.05132 2.66384 A3 1.34758 -0.03857 -0.00914 0.05516 0.04805 1.39562 A4 1.50323 -0.05380 0.04747 -0.03035 0.01784 1.52108 A5 1.55304 -0.00484 -0.04123 -0.02041 -0.06049 1.49255 A6 2.26171 0.06138 -0.07333 0.01665 -0.05669 2.20502 A7 1.74443 0.10607 0.09218 0.00775 0.09993 1.84437 A8 1.98480 0.25750 -0.05569 0.03834 -0.01734 1.96746 A9 2.16040 -0.00203 -0.00250 -0.00658 -0.00939 2.15100 A10 2.18463 -0.00107 0.00198 0.00768 0.01001 2.19464 A11 1.91847 0.00287 0.00381 -0.00142 0.00244 1.92091 A12 1.90595 0.00321 0.00148 0.00408 0.00548 1.91143 A13 2.26352 0.00799 0.02286 -0.02801 -0.00507 2.25845 A14 2.11175 -0.01138 -0.02570 0.02369 -0.00204 2.10971 A15 2.13316 0.00632 0.01009 -0.00149 0.00859 2.14175 A16 2.22782 -0.00494 -0.00652 0.00152 -0.00483 2.22298 A17 1.92131 -0.00118 -0.00308 0.00004 -0.00316 1.91815 A18 1.90430 0.00140 -0.00158 0.00484 0.00316 1.90746 A19 2.26478 0.00820 0.00608 -0.01022 -0.00412 2.26066 A20 2.11181 -0.00928 -0.00370 0.00570 0.00204 2.11385 A21 2.20623 0.01231 0.04238 0.01192 0.05420 2.26043 A22 2.18762 -0.00787 -0.03436 -0.01235 -0.04679 2.14083 A23 1.88925 -0.00443 -0.00828 0.00028 -0.00800 1.88125 A24 1.88153 0.00059 -0.00141 0.00256 0.00118 1.88271 A25 2.20665 0.00762 0.02342 0.00395 0.02733 2.23398 A26 2.19469 -0.00822 -0.02206 -0.00666 -0.02875 2.16595 A27 1.90268 -0.00443 -0.04218 -0.01552 -0.05738 1.84530 A28 1.89329 0.00592 0.01142 0.01451 0.02596 1.91925 A29 1.91230 0.00165 0.02065 0.00555 0.02629 1.93859 A30 1.84943 0.00056 0.01561 0.01080 0.02643 1.87585 A31 1.94008 0.00253 0.01736 0.00431 0.02179 1.96187 A32 1.96403 -0.00622 -0.02389 -0.01955 -0.04339 1.92064 A33 1.96919 0.00626 0.01333 0.01279 0.02581 1.99500 A34 2.44107 -0.00147 -0.00485 -0.01477 -0.01933 2.42175 A35 1.84966 -0.00419 -0.00847 0.00321 -0.00519 1.84447 A36 2.12729 0.00200 0.02009 -0.00957 0.01051 2.13779 A37 1.87853 -0.00318 -0.00248 -0.00248 -0.00497 1.87355 A38 2.27736 0.00119 -0.01761 0.01208 -0.00554 2.27181 A39 1.87045 0.00103 0.00483 -0.00369 0.00115 1.87160 A40 2.14378 -0.00224 0.01330 -0.00875 0.00454 2.14832 A41 2.26895 0.00123 -0.01813 0.01246 -0.00569 2.26326 A42 1.91795 0.00323 0.01296 -0.00612 0.00676 1.92471 A43 1.89720 0.00206 0.00366 0.00516 0.00886 1.90606 A44 1.91923 -0.00547 -0.02395 0.00595 -0.01797 1.90126 A45 1.95375 0.00031 0.00069 0.00388 0.00459 1.95834 A46 1.86235 -0.00007 0.00619 -0.00320 0.00293 1.86528 A47 1.91326 -0.00030 -0.00051 -0.00573 -0.00617 1.90709 A48 1.88519 -0.00082 0.00318 -0.00361 -0.00045 1.88474 A49 1.98307 0.00015 -0.01370 0.00556 -0.00808 1.97499 A50 1.90382 0.00217 -0.00786 0.01094 0.00315 1.90696 A51 1.89434 0.00008 0.00396 -0.00150 0.00244 1.89679 A52 1.89861 -0.00096 0.00872 -0.00838 0.00032 1.89892 A53 1.89732 -0.00067 0.00643 -0.00372 0.00284 1.90016 A54 1.90723 -0.00061 -0.00200 -0.00084 -0.00285 1.90438 A55 1.93243 -0.00114 -0.00767 0.00291 -0.00474 1.92769 A56 1.93961 0.00046 -0.00542 0.00364 -0.00176 1.93784 A57 1.88902 0.00031 0.00750 -0.00476 0.00274 1.89176 A58 1.89795 0.00035 0.00467 -0.00129 0.00339 1.90133 A59 1.89660 0.00068 0.00338 0.00005 0.00348 1.90008 A60 1.88090 -0.00003 0.00818 -0.00648 0.00164 1.88253 A61 1.93151 0.00015 -0.00722 0.00387 -0.00319 1.92832 A62 1.98965 -0.00349 -0.02431 0.01095 -0.01325 1.97640 A63 1.89542 0.00012 0.00753 -0.00395 0.00357 1.89898 A64 1.87089 0.00172 0.01356 -0.00617 0.00729 1.87818 A65 1.89261 0.00170 0.00380 0.00075 0.00484 1.89746 A66 2.02718 -0.00218 0.00486 0.00739 0.01142 2.03860 A67 2.39682 0.00387 -0.00440 -0.00502 -0.00883 2.38799 A68 1.85305 -0.00180 0.00060 -0.00132 -0.00060 1.85246 A69 2.13591 -0.00035 0.01787 -0.01086 0.00699 2.14290 A70 1.87175 0.00022 0.00049 -0.00033 0.00017 1.87191 A71 2.27551 0.00013 -0.01835 0.01122 -0.00715 2.26836 A72 1.87420 0.00136 0.00288 -0.00335 -0.00042 1.87378 A73 2.14294 -0.00234 0.01451 -0.00962 0.00486 2.14780 A74 2.26556 0.00104 -0.01724 0.01301 -0.00424 2.26131 A75 1.93895 0.00197 0.00543 -0.00403 0.00141 1.94036 A76 1.89965 0.00258 -0.00818 0.01331 0.00509 1.90474 A77 1.90726 -0.00442 -0.00611 -0.00378 -0.00986 1.89740 A78 1.92497 0.00093 -0.00393 0.00602 0.00212 1.92708 A79 1.88182 -0.00049 0.00830 -0.00311 0.00519 1.88701 A80 1.91099 -0.00070 0.00458 -0.00888 -0.00428 1.90672 A81 1.87764 -0.00074 0.00625 -0.00567 0.00054 1.87818 A82 1.93386 0.00006 -0.01144 0.00915 -0.00220 1.93166 A83 1.96428 0.00084 -0.01416 0.00732 -0.00675 1.95752 A84 1.89457 -0.00012 0.00828 -0.00580 0.00244 1.89701 A85 1.89300 -0.00002 0.00614 -0.00406 0.00204 1.89504 A86 1.89885 -0.00006 0.00577 -0.00172 0.00424 1.90309 A87 1.90110 -0.00100 0.00001 -0.00231 -0.00230 1.89880 A88 1.93256 0.00079 -0.00564 0.00519 -0.00042 1.93214 A89 1.93361 -0.00074 -0.00739 0.00302 -0.00435 1.92926 A90 1.90701 0.00018 0.00063 -0.00102 -0.00039 1.90663 A91 1.88878 0.00028 0.00940 -0.00543 0.00395 1.89274 A92 1.90010 0.00049 0.00331 0.00027 0.00363 1.90373 A93 1.88211 0.00059 0.00635 -0.00463 0.00167 1.88377 A94 1.98363 -0.00292 -0.02037 0.00831 -0.01196 1.97167 A95 1.93569 -0.00033 -0.00764 0.00389 -0.00363 1.93206 A96 1.87153 0.00122 0.01262 -0.00576 0.00679 1.87832 A97 1.89474 0.00000 0.00709 -0.00376 0.00331 1.89805 A98 1.89333 0.00158 0.00336 0.00105 0.00465 1.89798 A99 1.91839 -0.00284 -0.00199 -0.00290 -0.00484 1.91355 A100 2.16999 0.00190 0.00450 0.00033 0.00478 2.17477 A101 2.19481 0.00094 -0.00278 0.00257 -0.00027 2.19453 A102 2.11951 -0.00273 0.01723 -0.01358 0.00364 2.12316 A103 1.87098 0.00580 0.01092 0.00117 0.01209 1.88307 A104 2.29269 -0.00308 -0.02835 0.01241 -0.01596 2.27674 A105 1.86405 0.00092 0.00117 -0.00106 0.00011 1.86416 A106 2.12872 -0.00083 0.02151 -0.01257 0.00895 2.13767 A107 2.29041 -0.00009 -0.02268 0.01363 -0.00905 2.28135 A108 1.91147 0.00016 -0.00824 0.00148 -0.00676 1.90471 A109 1.87721 0.00119 0.00274 0.00231 0.00505 1.88226 A110 1.88318 -0.00134 -0.00479 -0.00047 -0.00527 1.87791 A111 1.92508 -0.00084 -0.00048 -0.00197 -0.00243 1.92265 A112 1.91890 0.00188 0.01272 -0.00012 0.01260 1.93150 A113 1.94684 -0.00107 -0.00254 -0.00109 -0.00360 1.94324 A114 1.88653 -0.00084 0.00558 -0.00502 0.00054 1.88707 A115 1.94665 -0.00007 -0.00708 0.00627 -0.00074 1.94592 A116 1.94539 -0.00005 -0.01120 0.00534 -0.00580 1.93959 A117 1.89073 0.00029 0.00622 -0.00400 0.00220 1.89293 A118 1.88814 0.00025 0.00904 -0.00451 0.00450 1.89264 A119 1.90464 0.00042 -0.00170 0.00125 -0.00031 1.90433 A120 1.89652 0.00051 0.00201 -0.00200 -0.00001 1.89651 A121 1.93641 -0.00099 -0.00933 0.00399 -0.00528 1.93112 A122 1.95315 -0.00127 -0.01232 0.00534 -0.00692 1.94622 A123 1.89759 0.00024 0.00617 -0.00292 0.00324 1.90083 A124 1.88454 0.00036 0.00998 -0.00496 0.00500 1.88954 A125 1.89423 0.00122 0.00425 0.00008 0.00446 1.89868 A126 1.89860 0.00074 0.00171 -0.00139 0.00031 1.89892 A127 1.94397 -0.00091 -0.00861 0.00307 -0.00552 1.93845 A128 1.92524 0.00015 -0.00294 0.00323 0.00031 1.92555 A129 1.88604 0.00025 0.01065 -0.00421 0.00643 1.89248 A130 1.90663 -0.00042 -0.00016 -0.00074 -0.00090 1.90573 A131 1.90265 0.00019 -0.00034 -0.00018 -0.00047 1.90218 A132 2.07476 -0.00030 0.00029 -0.00096 -0.00066 2.07410 A133 2.17166 -0.00257 -0.00297 -0.00175 -0.00471 2.16695 A134 2.03532 0.00288 0.00304 0.00253 0.00558 2.04089 A135 2.07022 0.00095 0.00393 -0.00066 0.00327 2.07349 A136 2.13606 -0.00230 -0.00549 -0.00030 -0.00579 2.13027 A137 2.07690 0.00134 0.00157 0.00095 0.00252 2.07942 A138 2.10069 -0.00088 -0.00453 0.00106 -0.00347 2.09723 A139 2.08742 0.00062 0.00401 -0.00173 0.00228 2.08971 A140 2.09507 0.00026 0.00052 0.00066 0.00118 2.09625 A141 2.09595 0.00056 0.00238 -0.00034 0.00204 2.09798 A142 2.08545 -0.00010 -0.00101 0.00072 -0.00029 2.08516 A143 2.10178 -0.00046 -0.00136 -0.00038 -0.00174 2.10004 A144 2.09333 0.00063 0.00137 0.00025 0.00162 2.09495 A145 2.09945 -0.00111 -0.00228 0.00001 -0.00227 2.09718 A146 2.09041 0.00048 0.00091 -0.00026 0.00065 2.09105 A147 2.12230 0.00001 0.00164 -0.00113 0.00051 2.12280 A148 2.09379 -0.00051 -0.00356 0.00185 -0.00171 2.09208 A149 2.06707 0.00050 0.00193 -0.00073 0.00121 2.06828 A150 3.22898 0.06151 -0.02456 0.05945 0.03572 3.26470 A151 3.13146 -0.00694 -0.04224 0.01547 -0.02878 3.10268 D1 -0.48468 0.01351 -0.01897 -0.03501 -0.05460 -0.53928 D2 -2.62014 0.02122 0.00935 0.00000 0.00858 -2.61156 D3 2.66705 0.02045 0.02326 -0.05048 -0.02582 2.64123 D4 0.07140 0.17252 -0.04222 0.01832 -0.02426 0.04715 D5 2.85520 0.11020 -0.11200 0.02966 -0.08199 2.77321 D6 0.10703 0.01475 0.03677 -0.05545 -0.01821 0.08881 D7 2.97384 0.01801 0.03648 -0.04630 -0.00917 2.96467 D8 -2.09689 -0.01741 0.06559 -0.02430 0.03990 -2.05699 D9 0.76992 -0.01415 0.06530 -0.01515 0.04895 0.81887 D10 1.06600 0.00311 0.02357 0.00952 0.03307 1.09908 D11 -2.35037 0.00637 0.02328 0.01867 0.04212 -2.30825 D12 1.84641 -0.05355 -0.07467 0.00195 -0.07388 1.77253 D13 -1.15598 -0.05199 -0.08773 -0.01001 -0.09893 -1.25491 D14 -0.94059 0.00522 -0.01640 -0.00601 -0.02189 -0.96247 D15 2.34021 0.00678 -0.02946 -0.01797 -0.04693 2.29327 D16 0.62071 0.30380 0.29156 -0.01729 0.27426 0.89497 D17 -0.55641 0.00157 -0.02883 -0.01649 -0.04491 -0.60133 D18 1.44991 0.00305 -0.02690 -0.00416 -0.03119 1.41872 D19 -2.68306 0.00022 -0.03576 -0.01546 -0.05108 -2.73415 D20 2.35164 0.00054 -0.00787 -0.01855 -0.02599 2.32565 D21 -1.92522 0.00202 -0.00594 -0.00622 -0.01227 -1.93749 D22 0.22499 -0.00081 -0.01480 -0.01752 -0.03216 0.19283 D23 -0.43068 -0.00320 -0.00009 -0.00150 -0.00129 -0.43197 D24 2.89387 -0.00523 0.00072 -0.00409 -0.00344 2.89043 D25 2.91351 -0.00194 -0.01820 -0.00094 -0.01882 2.89469 D26 -0.04513 -0.00398 -0.01739 -0.00353 -0.02096 -0.06609 D27 0.22804 0.00163 -0.00638 -0.00090 -0.00726 0.22078 D28 -2.91879 0.00368 0.00138 0.00336 0.00473 -2.91406 D29 -3.11959 0.00022 0.01149 -0.00352 0.00800 -3.11159 D30 0.01676 0.00228 0.01924 0.00073 0.02000 0.03676 D31 -2.82195 0.00011 0.00733 -0.00495 0.00231 -2.81965 D32 0.05648 0.00425 0.00923 0.00499 0.01424 0.07072 D33 0.38769 0.00376 0.02866 -0.00195 0.02628 0.41397 D34 -3.01707 0.00791 0.03057 0.00800 0.03822 -2.97885 D35 -0.04718 -0.00311 0.00185 -0.00444 -0.00254 -0.04972 D36 3.09113 -0.00001 0.00450 0.00021 0.00487 3.09600 D37 3.03333 -0.00556 -0.01434 -0.00943 -0.02430 3.00904 D38 -0.11154 -0.00246 -0.01169 -0.00478 -0.01689 -0.12842 D39 0.21381 0.00140 0.00887 -0.00636 0.00249 0.21629 D40 -1.92978 -0.00237 -0.00290 -0.01062 -0.01352 -1.94330 D41 2.25883 0.00000 0.00963 -0.01036 -0.00064 2.25819 D42 -2.85281 0.00483 0.03076 -0.00208 0.02860 -2.82421 D43 1.28679 0.00105 0.01898 -0.00634 0.01260 1.29938 D44 -0.80779 0.00343 0.03151 -0.00609 0.02548 -0.78231 D45 0.71408 0.00354 0.03345 0.01608 0.04926 0.76335 D46 -1.32042 -0.00148 0.03310 0.00109 0.03432 -1.28610 D47 2.82382 0.00428 0.04180 0.01552 0.05735 2.88117 D48 -2.37754 -0.00199 0.01464 0.01412 0.02832 -2.34922 D49 1.87114 -0.00701 0.01429 -0.00087 0.01338 1.88452 D50 -0.26780 -0.00125 0.02299 0.01356 0.03641 -0.23139 D51 0.15764 -0.00397 -0.00429 -0.00347 -0.00824 0.14940 D52 -3.08203 -0.00460 0.00447 0.00443 0.00861 -3.07342 D53 -3.02607 0.00055 0.01149 -0.00177 0.00934 -3.01673 D54 0.01744 -0.00008 0.02025 0.00613 0.02619 0.04364 D55 -0.06591 0.00463 0.00680 0.00135 0.00831 -0.05759 D56 3.08149 0.00585 0.00054 -0.00317 -0.00232 3.07917 D57 3.12069 -0.00055 -0.01032 -0.00037 -0.01072 3.10997 D58 -0.01510 0.00067 -0.01657 -0.00489 -0.02136 -0.03645 D59 2.99829 -0.00208 -0.00386 0.00660 0.00277 3.00106 D60 -0.01325 -0.00055 -0.01631 -0.00509 -0.02124 -0.03450 D61 -0.06963 -0.00680 -0.01856 0.00109 -0.01742 -0.08705 D62 -3.08118 -0.00528 -0.03102 -0.01060 -0.04143 -3.12261 D63 0.00424 0.00099 0.00643 0.00218 0.00850 0.01274 D64 -3.10700 -0.00095 0.00125 0.00035 0.00159 -3.10541 D65 3.07977 0.00604 0.01996 0.00633 0.02638 3.10615 D66 -0.03146 0.00410 0.01478 0.00450 0.01946 -0.01200 D67 -0.27501 0.00080 -0.03745 0.02379 -0.01367 -0.28868 D68 1.84780 0.00493 -0.04433 0.03756 -0.00672 1.84108 D69 -2.34921 0.00300 -0.04713 0.03248 -0.01470 -2.36391 D70 2.94781 -0.00491 -0.05377 0.01785 -0.03593 2.91188 D71 -1.21257 -0.00078 -0.06064 0.03162 -0.02897 -1.24154 D72 0.87360 -0.00271 -0.06344 0.02654 -0.03695 0.83666 D73 0.09920 0.00116 0.02431 -0.00796 0.01604 0.11524 D74 2.14002 -0.00080 -0.01112 -0.01328 -0.02412 2.11591 D75 -2.01951 -0.00099 0.00614 -0.01236 -0.00620 -2.02571 D76 -3.02669 0.00073 0.03924 0.00598 0.04492 -2.98178 D77 -0.98587 -0.00123 0.00382 0.00067 0.00476 -0.98111 D78 1.13778 -0.00142 0.02107 0.00158 0.02268 1.16046 D79 3.12160 0.00125 0.03771 0.01360 0.05161 -3.10998 D80 -0.01931 -0.00014 0.01664 0.00740 0.02430 0.00500 D81 -0.03347 0.00157 0.02423 0.00151 0.02568 -0.00779 D82 3.10880 0.00017 0.00317 -0.00469 -0.00162 3.10718 D83 0.01157 -0.00008 -0.01252 -0.01170 -0.02408 -0.01251 D84 -3.13014 -0.00049 -0.02920 -0.01557 -0.04430 3.10874 D85 -3.11672 -0.00059 -0.00094 0.00000 -0.00127 -3.11799 D86 0.02476 -0.00099 -0.01763 -0.00387 -0.02149 0.00326 D87 0.02879 -0.00132 -0.02113 0.00153 -0.01953 0.00926 D88 -3.11350 0.00010 0.00016 0.00784 0.00816 -3.10534 D89 -3.13850 -0.00169 -0.02341 -0.00518 -0.02869 3.11600 D90 0.00240 -0.00028 -0.00212 0.00113 -0.00100 0.00140 D91 -0.01266 0.00062 0.00963 -0.00394 0.00566 -0.00701 D92 3.13224 0.00012 0.00609 -0.00426 0.00188 3.13412 D93 -3.12879 0.00070 0.01096 0.00252 0.01335 -3.11544 D94 0.01612 0.00020 0.00742 0.00220 0.00957 0.02569 D95 0.06688 0.00046 0.00132 0.01601 0.01733 0.08421 D96 2.15921 0.00024 -0.00233 0.01584 0.01353 2.17274 D97 -2.02153 -0.00110 -0.00648 0.01558 0.00913 -2.01240 D98 -3.10486 0.00020 -0.00086 0.00831 0.00742 -3.09744 D99 -1.01253 -0.00002 -0.00450 0.00814 0.00362 -1.00891 D100 1.08992 -0.00136 -0.00865 0.00788 -0.00078 1.08914 D101 1.13547 -0.00240 -0.00362 -0.01118 -0.01456 1.12091 D102 -1.94627 -0.00266 -0.01181 -0.00764 -0.01921 -1.96548 D103 -0.96860 0.00043 0.02435 0.00179 0.02592 -0.94268 D104 2.23285 0.00017 0.01617 0.00532 0.02127 2.25412 D105 -3.03988 0.00214 0.00898 -0.00184 0.00712 -3.03276 D106 0.16157 0.00188 0.00079 0.00170 0.00247 0.16404 D107 0.01854 0.00045 -0.01262 0.00206 -0.01061 0.00794 D108 -3.11945 -0.00295 -0.01552 -0.00299 -0.01870 -3.13816 D109 -3.12890 0.00274 -0.00412 0.00672 0.00270 -3.12620 D110 0.01629 -0.00065 -0.00703 0.00167 -0.00540 0.01089 D111 3.13856 -0.00362 -0.00531 -0.00476 -0.01008 3.12848 D112 -1.04200 -0.00400 -0.00678 -0.00566 -0.01242 -1.05442 D113 1.07765 -0.00320 -0.01313 0.00123 -0.01195 1.06570 D114 -1.03474 0.00142 0.00891 0.00013 0.00903 -1.02571 D115 1.06788 0.00103 0.00744 -0.00076 0.00670 1.07458 D116 -3.09565 0.00183 0.00109 0.00613 0.00717 -3.08848 D117 1.05836 0.00119 0.01267 -0.00667 0.00602 1.06438 D118 -3.12221 0.00081 0.01119 -0.00757 0.00369 -3.11852 D119 -1.00256 0.00161 0.00485 -0.00068 0.00416 -0.99840 D120 3.13645 0.00418 0.01084 0.00069 0.01153 -3.13520 D121 -1.06767 0.00348 0.01414 -0.00391 0.01025 -1.05742 D122 1.04189 0.00386 0.00971 0.00056 0.01027 1.05217 D123 1.01459 -0.00149 -0.00854 0.00237 -0.00619 1.00839 D124 3.09366 -0.00219 -0.00523 -0.00224 -0.00748 3.08618 D125 -1.07997 -0.00181 -0.00966 0.00224 -0.00746 -1.08743 D126 -1.04846 -0.00140 -0.01635 0.00766 -0.00868 -1.05713 D127 1.03061 -0.00211 -0.01304 0.00305 -0.00996 1.02065 D128 3.14017 -0.00172 -0.01747 0.00753 -0.00994 3.13024 D129 -3.11177 -0.00048 -0.02045 0.01095 -0.00949 -3.12127 D130 -1.04165 -0.00028 -0.01054 0.00446 -0.00601 -1.04766 D131 1.09717 -0.00048 -0.02797 0.01644 -0.01165 1.08552 D132 -1.03240 0.00036 -0.01455 0.00501 -0.00951 -1.04191 D133 1.03772 0.00057 -0.00464 -0.00148 -0.00602 1.03170 D134 -3.10664 0.00037 -0.02207 0.01050 -0.01166 -3.11830 D135 1.08661 0.00052 -0.01026 0.00450 -0.00574 1.08087 D136 -3.12646 0.00073 -0.00034 -0.00199 -0.00225 -3.12871 D137 -0.98763 0.00053 -0.01778 0.00999 -0.00789 -0.99552 D138 0.00642 -0.00097 0.00606 0.00160 0.00768 0.01411 D139 3.11479 0.00107 0.01232 0.00303 0.01542 3.13021 D140 -3.12873 0.00038 -0.00079 -0.00330 -0.00405 -3.13279 D141 -0.02037 0.00242 0.00547 -0.00187 0.00369 -0.01668 D142 -3.12322 0.00403 -0.00858 0.01335 0.00479 -3.11843 D143 -1.05476 0.00347 -0.00135 0.00809 0.00682 -1.04794 D144 1.07571 0.00403 -0.01172 0.01771 0.00595 1.08165 D145 1.05202 -0.00115 0.00077 -0.00478 -0.00400 1.04802 D146 3.12048 -0.00170 0.00800 -0.01004 -0.00196 3.11851 D147 -1.03224 -0.00114 -0.00237 -0.00042 -0.00284 -1.03508 D148 -1.03379 -0.00053 -0.00756 0.00439 -0.00320 -1.03699 D149 1.03467 -0.00109 -0.00033 -0.00086 -0.00116 1.03351 D150 -3.11805 -0.00053 -0.01070 0.00876 -0.00204 -3.12009 D151 3.12076 -0.00343 0.00587 -0.00865 -0.00276 3.11800 D152 -1.06496 -0.00336 0.00321 -0.00819 -0.00496 -1.06992 D153 1.04509 -0.00271 -0.00120 -0.00237 -0.00357 1.04152 D154 -1.03112 0.00129 0.00486 -0.00116 0.00369 -1.02743 D155 1.06634 0.00136 0.00220 -0.00070 0.00149 1.06783 D156 -3.10679 0.00201 -0.00221 0.00512 0.00288 -3.10391 D157 1.03691 0.00081 0.01547 -0.00678 0.00870 1.04561 D158 3.13437 0.00088 0.01281 -0.00632 0.00650 3.14087 D159 -1.03876 0.00153 0.00840 -0.00049 0.00789 -1.03087 D160 3.11620 -0.00031 0.01805 -0.01096 0.00708 3.12328 D161 -1.09479 -0.00016 0.02559 -0.01624 0.00942 -1.08537 D162 1.04376 -0.00048 0.00999 -0.00580 0.00412 1.04789 D163 1.00682 0.00018 0.01010 -0.00202 0.00804 1.01486 D164 3.07901 0.00033 0.01764 -0.00730 0.01039 3.08940 D165 -1.06562 0.00001 0.00204 0.00314 0.00509 -1.06053 D166 -1.08783 -0.00024 0.00717 -0.00233 0.00488 -1.08295 D167 0.98436 -0.00009 0.01471 -0.00761 0.00722 0.99158 D168 3.12292 -0.00041 -0.00089 0.00283 0.00192 3.12484 D169 -0.00724 0.00019 0.00477 0.00473 0.00954 0.00230 D170 3.13062 0.00074 0.00871 0.00502 0.01380 -3.13877 D171 3.13422 -0.00027 -0.01330 0.00033 -0.01308 3.12114 D172 -0.01111 0.00029 -0.00936 0.00061 -0.00882 -0.01993 D173 3.13909 0.00049 0.00113 0.00027 0.00139 3.14048 D174 -1.06741 0.00027 0.00806 -0.00410 0.00399 -1.06341 D175 1.06632 0.00073 -0.00679 0.00580 -0.00104 1.06528 D176 1.07633 -0.00057 0.00305 -0.00228 0.00077 1.07710 D177 -3.13016 -0.00078 0.00999 -0.00665 0.00338 -3.12679 D178 -0.99644 -0.00032 -0.00486 0.00326 -0.00166 -0.99810 D179 -1.07775 0.00008 -0.00218 0.00052 -0.00164 -1.07940 D180 0.99894 -0.00014 0.00475 -0.00385 0.00096 0.99990 D181 3.13266 0.00032 -0.01010 0.00606 -0.00408 3.12858 D182 -3.14015 -0.00060 -0.00007 -0.00020 -0.00027 -3.14042 D183 -1.05485 -0.00059 0.00312 -0.00264 0.00051 -1.05434 D184 1.06367 -0.00060 -0.00617 0.00398 -0.00223 1.06144 D185 -1.05648 -0.00017 -0.00866 0.00186 -0.00681 -1.06329 D186 1.02881 -0.00016 -0.00547 -0.00058 -0.00602 1.02279 D187 -3.13585 -0.00017 -0.01476 0.00604 -0.00877 3.13857 D188 1.08127 0.00090 0.00551 -0.00043 0.00509 1.08636 D189 -3.11661 0.00091 0.00870 -0.00288 0.00587 -3.11074 D190 -0.99809 0.00089 -0.00059 0.00375 0.00313 -0.99496 D191 -3.13061 -0.00005 -0.00452 0.00178 -0.00274 -3.13335 D192 -1.05363 0.00019 0.00446 -0.00243 0.00204 -1.05159 D193 1.06162 -0.00009 -0.00360 0.00160 -0.00201 1.05961 D194 1.06887 -0.00052 0.00107 0.00034 0.00140 1.07027 D195 -3.13734 -0.00029 0.01004 -0.00388 0.00618 -3.13116 D196 -1.02209 -0.00056 0.00198 0.00016 0.00212 -1.01996 D197 -1.07243 -0.00003 -0.00556 0.00367 -0.00189 -1.07432 D198 1.00454 0.00020 0.00341 -0.00054 0.00289 1.00744 D199 3.11980 -0.00007 -0.00465 0.00350 -0.00116 3.11863 D200 0.02366 0.00028 -0.00745 0.00507 -0.00238 0.02129 D201 -3.11259 0.00036 -0.01041 0.00719 -0.00322 -3.11581 D202 3.11004 0.00034 -0.00006 0.00167 0.00161 3.11165 D203 -0.02621 0.00042 -0.00302 0.00380 0.00077 -0.02545 D204 3.10905 -0.00023 0.01150 -0.00772 0.00377 3.11282 D205 -0.02474 -0.00027 0.00918 -0.00608 0.00309 -0.02165 D206 0.02608 -0.00039 0.00355 -0.00415 -0.00061 0.02547 D207 -3.10771 -0.00043 0.00123 -0.00251 -0.00129 -3.10900 D208 -3.13726 -0.00014 0.00205 -0.00181 0.00024 -3.13701 D209 0.00710 -0.00014 0.00088 -0.00115 -0.00026 0.00684 D210 0.00970 -0.00005 -0.00093 0.00033 -0.00060 0.00909 D211 -3.12913 -0.00006 -0.00209 0.00099 -0.00111 -3.13024 D212 -3.13187 -0.00012 0.00331 -0.00236 0.00095 -3.13092 D213 0.01307 -0.00020 0.00091 -0.00132 -0.00040 0.01267 D214 0.01248 -0.00011 0.00216 -0.00170 0.00045 0.01293 D215 -3.12577 -0.00020 -0.00024 -0.00066 -0.00090 -3.12666 D216 3.12728 0.00020 0.00106 0.00013 0.00118 3.12846 D217 -0.01308 0.00020 -0.00046 0.00094 0.00048 -0.01260 D218 -0.01095 0.00012 -0.00135 0.00117 -0.00018 -0.01113 D219 3.13188 0.00012 -0.00286 0.00199 -0.00088 3.13100 D220 -0.00720 0.00016 -0.00179 0.00194 0.00014 -0.00705 D221 3.12671 0.00019 0.00048 0.00033 0.00080 3.12751 D222 3.13563 0.00015 -0.00330 0.00275 -0.00055 3.13508 D223 -0.01365 0.00019 -0.00103 0.00114 0.00010 -0.01355 Item Value Threshold Converged? Maximum Force 0.303796 0.000450 NO RMS Force 0.023646 0.000300 NO Maximum Displacement 1.060034 0.001800 NO RMS Displacement 0.153431 0.001200 NO Predicted change in Energy=-2.009401D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.701841 -0.799355 0.138363 2 16 0 -1.694924 0.128959 -1.647826 3 16 0 -4.527142 -0.378805 -0.065899 4 16 0 -3.670958 0.676712 1.421690 5 16 0 -1.979905 -0.339402 1.913443 6 7 0 1.788189 -0.106752 1.174760 7 7 0 1.036800 -1.615734 2.564545 8 7 0 1.711037 -0.481939 -1.293910 9 7 0 0.649166 -2.109920 -2.296327 10 7 0 1.107213 1.813449 -0.394515 11 7 0 -0.410654 3.370518 -0.135683 12 5 0 2.074292 0.583235 -0.198210 13 6 0 0.767762 -0.997458 1.368385 14 6 0 2.634744 -0.106935 2.273463 15 1 0 3.500870 0.549143 2.344526 16 6 0 2.168410 -1.038798 3.143593 17 1 0 2.553036 -1.333837 4.116265 18 6 0 0.370858 -2.808528 3.193635 19 6 0 -0.529092 -3.512017 2.175137 20 1 0 -0.986148 -4.385383 2.670357 21 1 0 -1.332352 -2.865822 1.787772 22 1 0 0.084473 -3.863838 1.329594 23 6 0 -0.406926 -2.354652 4.441037 24 1 0 -0.889431 -3.231956 4.905049 25 1 0 0.279012 -1.902194 5.180411 26 1 0 -1.182287 -1.618119 4.177119 27 6 0 1.456434 -3.826548 3.611771 28 1 0 0.948530 -4.701449 4.050817 29 1 0 2.036576 -4.156247 2.731747 30 1 0 2.153284 -3.432642 4.366662 31 6 0 0.582865 -1.248560 -1.232418 32 6 0 2.450257 -0.819541 -2.416644 33 1 0 3.377710 -0.316203 -2.685072 34 6 0 1.798949 -1.839693 -3.036609 35 1 0 2.054979 -2.371235 -3.949450 36 6 0 -0.329893 -3.164749 -2.737377 37 6 0 -1.321116 -3.502266 -1.618711 38 1 0 -1.991863 -4.293481 -1.994541 39 1 0 -0.791502 -3.880948 -0.731438 40 1 0 -1.933210 -2.631139 -1.328103 41 6 0 -1.080339 -2.666212 -3.988495 42 1 0 -1.779023 -3.453473 -4.321377 43 1 0 -1.647151 -1.749782 -3.762948 44 1 0 -0.369861 -2.458726 -4.810055 45 6 0 0.450123 -4.447232 -3.089938 46 1 0 -0.279838 -5.216137 -3.392632 47 1 0 1.152283 -4.306794 -3.926132 48 1 0 1.011641 -4.816298 -2.212959 49 6 0 0.238775 2.356059 0.461597 50 1 0 0.070974 2.004280 1.479036 51 6 0 1.005470 2.497504 -1.588431 52 1 0 1.604164 2.223206 -2.458063 53 6 0 0.059066 3.469463 -1.435598 54 1 0 -0.313865 4.213299 -2.136542 55 6 0 -1.490872 4.240084 0.436769 56 6 0 -1.695394 3.881084 1.912190 57 1 0 -2.489706 4.528967 2.315504 58 1 0 -2.007067 2.830417 2.032833 59 1 0 -0.773281 4.054138 2.495749 60 6 0 -1.036916 5.703685 0.305370 61 1 0 -1.821555 6.355289 0.723732 62 1 0 -0.098247 5.871521 0.861702 63 1 0 -0.879808 5.985365 -0.749814 64 6 0 -2.772814 3.978170 -0.367574 65 1 0 -3.579907 4.615400 0.032303 66 1 0 -2.629353 4.224819 -1.434571 67 1 0 -3.069666 2.920756 -0.280878 68 6 0 3.621198 1.069777 -0.296327 69 6 0 4.645048 0.094872 -0.279914 70 1 0 4.364353 -0.968335 -0.221557 71 6 0 5.999072 0.439849 -0.330079 72 1 0 6.768284 -0.342881 -0.319889 73 6 0 6.371241 1.792205 -0.390823 74 1 0 7.430899 2.071271 -0.440549 75 6 0 5.380515 2.779495 -0.384958 76 1 0 5.661451 3.839578 -0.419649 77 6 0 4.024954 2.418103 -0.334075 78 1 0 3.269872 3.216041 -0.317133 79 16 0 -3.723553 0.403090 -1.914714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0849526 0.0719046 0.0619910 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7386.4522437204 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186829 LenP2D= 358404. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 108 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.42D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Lowest energy guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998399 -0.006240 0.012117 0.054892 Ang= -6.48 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.997389 -0.053668 0.011343 -0.046966 Ang= -8.28 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 74670363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 4839. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 4099 2389. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 4839. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2134 1723. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.02442 SCF Done: E(RMN15L) = -4904.29816965 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186829 LenP2D= 358404. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.008303305 0.004091396 0.003102690 2 16 0.002139980 0.000961566 -0.009169233 3 16 0.011059158 -0.011571279 -0.010639630 4 16 -0.000000889 -0.005039836 -0.003617850 5 16 0.003665162 0.003997950 -0.000114738 6 7 -0.000627883 -0.001482885 -0.003386380 7 7 -0.000320813 -0.000740575 -0.000256440 8 7 -0.000394617 0.000538065 -0.002047327 9 7 -0.001206722 0.000043452 0.000243540 10 7 0.001801919 -0.001376870 0.001322980 11 7 -0.000382235 0.001033002 -0.000652877 12 5 -0.001499506 0.000515993 0.002361959 13 6 -0.003110609 -0.000758330 0.003771422 14 6 -0.000422414 0.003309563 0.000314826 15 1 -0.000319294 -0.002537174 0.001009037 16 6 -0.000039904 0.002392374 0.000175456 17 1 0.000207719 -0.002567101 0.000036620 18 6 -0.000632685 0.000588883 -0.000843794 19 6 -0.000959219 -0.002450529 -0.000727090 20 1 0.000978038 0.000499082 -0.000654116 21 1 0.000962950 0.001417584 0.002849813 22 1 -0.000150123 -0.000505321 0.000302763 23 6 -0.001062305 0.000250275 -0.000930957 24 1 0.000568519 0.000889479 -0.000883751 25 1 0.000429774 -0.001339270 0.000430695 26 1 0.000772945 0.000977907 0.002281587 27 6 0.001620688 -0.000011167 -0.001174220 28 1 0.001141927 -0.000035024 -0.001023165 29 1 -0.001403786 0.000471119 0.000073492 30 1 -0.001054603 -0.000505954 -0.000271318 31 6 -0.001419061 0.001106794 0.003965511 32 6 0.002845916 -0.000330995 -0.000695899 33 1 -0.002148171 -0.000758564 0.001290898 34 6 0.002732885 -0.001569134 -0.002969816 35 1 -0.002504998 0.000037817 0.000511736 36 6 -0.000117981 0.000361862 -0.001593666 37 6 -0.002202866 -0.000517965 -0.001621936 38 1 0.000215877 0.001220790 0.000017587 39 1 -0.000403474 -0.000021783 -0.000053053 40 1 0.001829985 -0.000873709 0.001652240 41 6 0.001055010 0.000782042 -0.000862880 42 1 0.000632393 0.001298055 -0.000686712 43 1 0.000523383 -0.000076858 0.001115165 44 1 -0.001387607 -0.000274119 0.000790470 45 6 -0.000706155 0.001845544 0.001627485 46 1 0.000031357 0.001326991 0.000032509 47 1 -0.000895396 -0.000656762 -0.000263835 48 1 0.000252327 -0.001181703 -0.000952043 49 6 -0.002406588 -0.000178351 0.001363902 50 1 0.001894984 -0.000993221 -0.001584246 51 6 0.001371902 -0.002442908 -0.002130817 52 1 -0.002444391 0.001390732 0.000678667 53 6 0.002114178 -0.000512065 -0.002276415 54 1 -0.001263636 0.000925129 0.002322472 55 6 0.001055195 0.001479832 0.000711778 56 6 0.000071492 0.001489970 0.000440886 57 1 0.001025877 0.000192034 0.000637579 58 1 -0.000099798 0.000749617 -0.001747839 59 1 -0.000570517 -0.001387903 -0.000675960 60 6 0.000359711 0.000393351 -0.000234388 61 1 0.001186149 0.000283143 0.000360862 62 1 -0.000548360 -0.001526947 -0.000185716 63 1 -0.001521370 0.000328561 0.000610624 64 6 -0.000342367 -0.000771076 -0.000825265 65 1 0.001243130 -0.000022128 0.000448522 66 1 -0.001128782 0.000531775 0.000577701 67 1 0.000443096 0.000448892 -0.001852756 68 6 0.000903933 -0.000658115 0.001511848 69 6 0.000361920 -0.000618671 0.001841875 70 1 0.000052130 0.000653191 -0.001890277 71 6 0.001106976 0.000943418 0.001183709 72 1 -0.001521797 -0.000796985 -0.001793586 73 6 0.001429511 0.001170154 0.000030910 74 1 -0.001655238 -0.001541862 0.000482314 75 6 0.000049831 0.001305646 -0.001857559 76 1 0.000025982 -0.000991994 0.002049997 77 6 -0.001528558 -0.000920667 -0.001195709 78 1 0.001757612 0.000445994 0.001433487 79 16 -0.019820108 0.007856775 0.018375641 ------------------------------------------------------------------- Cartesian Forces: Max 0.019820108 RMS 0.002745360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109478550 RMS 0.008690779 Search for a local minimum. Step number 11 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 11 DE= -9.67D-03 DEPred=-2.01D-02 R= 4.81D-01 Trust test= 4.81D-01 RLast= 3.44D-01 DXMaxT set to 1.78D-01 ITU= 0 -1 1 -1 0 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00018 0.00230 0.00234 0.00306 0.00333 Eigenvalues --- 0.00343 0.00393 0.00399 0.00446 0.00449 Eigenvalues --- 0.00462 0.00471 0.00533 0.00584 0.00593 Eigenvalues --- 0.01133 0.01207 0.01342 0.01373 0.01479 Eigenvalues --- 0.01523 0.01610 0.01935 0.02010 0.02145 Eigenvalues --- 0.02198 0.02209 0.02215 0.02245 0.02266 Eigenvalues --- 0.02280 0.02282 0.02286 0.02303 0.02352 Eigenvalues --- 0.02478 0.02513 0.02533 0.02581 0.02588 Eigenvalues --- 0.02594 0.02602 0.02878 0.03040 0.03089 Eigenvalues --- 0.04459 0.04470 0.04567 0.04741 0.04800 Eigenvalues --- 0.04850 0.05160 0.05262 0.05317 0.05416 Eigenvalues --- 0.05451 0.05483 0.05519 0.05549 0.05573 Eigenvalues --- 0.05608 0.05627 0.05635 0.05642 0.05671 Eigenvalues --- 0.05713 0.05771 0.05776 0.05834 0.05847 Eigenvalues --- 0.05858 0.05918 0.05925 0.05968 0.06000 Eigenvalues --- 0.06040 0.06607 0.08960 0.09893 0.11854 Eigenvalues --- 0.12196 0.12731 0.14779 0.14900 0.15015 Eigenvalues --- 0.15139 0.15310 0.15334 0.15480 0.15924 Eigenvalues --- 0.15991 0.15993 0.15996 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16007 Eigenvalues --- 0.16017 0.16058 0.16687 0.17217 0.17896 Eigenvalues --- 0.19833 0.20430 0.21163 0.21994 0.21999 Eigenvalues --- 0.22361 0.22781 0.22861 0.22970 0.23357 Eigenvalues --- 0.23482 0.23545 0.23557 0.24293 0.24563 Eigenvalues --- 0.24802 0.24960 0.24967 0.25279 0.26037 Eigenvalues --- 0.26324 0.27307 0.27665 0.28984 0.29168 Eigenvalues --- 0.29237 0.29630 0.29968 0.30079 0.30148 Eigenvalues --- 0.30471 0.30662 0.31017 0.31150 0.32262 Eigenvalues --- 0.32708 0.32942 0.34620 0.40559 0.42096 Eigenvalues --- 0.42523 0.43771 0.44271 0.44357 0.46160 Eigenvalues --- 0.46632 0.46798 0.47996 0.48265 0.49209 Eigenvalues --- 0.49252 0.50033 0.50689 0.51219 0.51263 Eigenvalues --- 0.51272 0.51279 0.51309 0.51323 0.51327 Eigenvalues --- 0.51337 0.51338 0.51350 0.51359 0.51371 Eigenvalues --- 0.51381 0.51391 0.51395 0.51400 0.51408 Eigenvalues --- 0.51441 0.51456 0.51461 0.51466 0.51469 Eigenvalues --- 0.51473 0.51481 0.51503 0.51536 0.51601 Eigenvalues --- 0.53535 0.54874 0.56048 0.56491 0.57044 Eigenvalues --- 0.57585 0.57605 0.57621 0.57636 0.57653 Eigenvalues --- 0.57671 0.57698 0.57722 0.57733 0.57750 Eigenvalues --- 0.57804 0.58041 0.88080 1.87772 4.64538 Eigenvalues --- 2107.75217 RFO step: Lambda=-1.48804843D-02 EMin= 1.82071542D-04 Quartic linear search produced a step of -0.21224. Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.12281534 RMS(Int)= 0.00305995 Iteration 2 RMS(Cart)= 0.00811685 RMS(Int)= 0.00010538 Iteration 3 RMS(Cart)= 0.00002988 RMS(Int)= 0.00010489 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.24177 -0.01544 -0.01814 0.04467 0.02653 4.26831 R2 4.22383 -0.01711 -0.00150 -0.00017 -0.00167 4.22216 R3 3.64082 -0.00034 0.00220 -0.02277 -0.02055 3.62026 R4 3.65030 -0.00312 -0.00121 -0.00857 -0.00972 3.64058 R5 3.90114 0.00168 -0.00753 0.04635 0.03882 3.93996 R6 3.80773 0.01251 0.00374 0.01509 0.01883 3.82656 R7 3.84222 0.01316 -0.00126 0.02114 0.01987 3.86210 R8 2.95365 0.00116 -0.00205 0.00453 0.00241 2.95606 R9 2.58563 0.00367 0.00150 -0.00801 -0.00657 2.57905 R10 2.62107 0.00093 -0.00126 0.00621 0.00494 2.62601 R11 2.59481 -0.00036 0.00355 -0.01362 -0.01007 2.58475 R12 2.63797 -0.00046 -0.00071 0.00152 0.00083 2.63880 R13 2.84213 -0.00108 0.00163 -0.00890 -0.00727 2.83487 R14 2.96820 -0.00311 0.00084 -0.00966 -0.00885 2.95935 R15 2.58019 -0.00165 0.00039 -0.00596 -0.00565 2.57454 R16 2.61913 0.00119 -0.00058 0.00244 0.00180 2.62093 R17 2.58985 -0.00321 0.00138 -0.00509 -0.00373 2.58612 R18 2.63415 -0.00039 -0.00032 0.00149 0.00128 2.63542 R19 2.84449 -0.00309 0.00040 -0.00277 -0.00237 2.84212 R20 2.98026 0.00124 -0.00015 -0.00433 -0.00448 2.97579 R21 2.52230 0.00086 0.00074 -0.00651 -0.00577 2.51653 R22 2.60736 0.00138 -0.00067 0.00376 0.00310 2.61046 R23 2.54070 0.00100 0.00072 -0.00895 -0.00823 2.53247 R24 2.61862 -0.00040 -0.00038 0.00324 0.00286 2.62148 R25 2.83504 -0.00053 0.00075 -0.00572 -0.00496 2.83008 R26 3.07002 -0.00057 -0.00030 -0.00107 -0.00138 3.06864 R27 2.05769 -0.00263 -0.00242 -0.00437 -0.00679 2.05089 R28 2.56541 -0.00105 -0.00130 0.00248 0.00118 2.56660 R29 2.05370 -0.00191 -0.00232 -0.00401 -0.00632 2.04738 R30 2.89205 0.00139 -0.00320 0.01371 0.01051 2.90256 R31 2.90733 -0.00053 0.00000 -0.00190 -0.00190 2.90544 R32 2.92125 -0.00172 0.00016 -0.00461 -0.00445 2.91680 R33 2.08462 -0.00111 -0.00292 0.00102 -0.00189 2.08273 R34 2.08114 -0.00325 -0.00287 -0.00150 -0.00437 2.07678 R35 2.08315 -0.00005 -0.00413 0.00638 0.00225 2.08540 R36 2.08537 -0.00126 -0.00302 0.00123 -0.00178 2.08359 R37 2.08890 -0.00142 -0.00298 0.00090 -0.00209 2.08681 R38 2.08155 -0.00254 -0.00295 -0.00020 -0.00315 2.07840 R39 2.08400 -0.00133 -0.00296 0.00099 -0.00197 2.08203 R40 2.08702 -0.00147 -0.00298 0.00082 -0.00216 2.08486 R41 2.07923 -0.00035 -0.00283 0.00167 -0.00116 2.07807 R42 2.05761 -0.00244 -0.00253 -0.00370 -0.00623 2.05138 R43 2.56980 -0.00089 -0.00046 -0.00077 -0.00114 2.56866 R44 2.05396 -0.00208 -0.00245 -0.00350 -0.00595 2.04801 R45 2.89557 0.00053 -0.00220 0.00987 0.00767 2.90324 R46 2.91349 -0.00141 -0.00008 -0.00137 -0.00146 2.91203 R47 2.91379 -0.00061 0.00009 -0.00300 -0.00291 2.91087 R48 2.08485 -0.00105 -0.00298 0.00137 -0.00161 2.08324 R49 2.07968 0.00002 -0.00471 0.00867 0.00396 2.08364 R50 2.08554 -0.00246 -0.00251 -0.00306 -0.00557 2.07997 R51 2.08620 -0.00150 -0.00308 0.00118 -0.00190 2.08430 R52 2.08041 -0.00117 -0.00230 -0.00218 -0.00448 2.07593 R53 2.08966 -0.00161 -0.00307 0.00100 -0.00207 2.08759 R54 2.08357 -0.00113 -0.00296 0.00124 -0.00173 2.08185 R55 2.08039 -0.00077 -0.00304 0.00202 -0.00102 2.07937 R56 2.08779 -0.00153 -0.00301 0.00081 -0.00220 2.08559 R57 2.05892 -0.00266 -0.00235 -0.00460 -0.00694 2.05198 R58 2.06139 -0.00265 -0.00250 -0.00416 -0.00666 2.05473 R59 2.57983 -0.00126 -0.00019 0.00180 0.00160 2.58144 R60 2.05598 -0.00256 -0.00243 -0.00421 -0.00664 2.04934 R61 2.89540 -0.00063 0.00019 -0.00363 -0.00344 2.89197 R62 2.90641 -0.00075 0.00053 -0.00344 -0.00291 2.90351 R63 2.90240 -0.00006 0.00053 -0.00310 -0.00256 2.89984 R64 2.08157 -0.00122 -0.00295 0.00105 -0.00190 2.07967 R65 2.08350 -0.00189 -0.00320 0.00343 0.00023 2.08373 R66 2.08794 -0.00153 -0.00298 0.00065 -0.00234 2.08560 R67 2.08322 -0.00124 -0.00298 0.00111 -0.00187 2.08135 R68 2.08622 -0.00162 -0.00297 0.00063 -0.00233 2.08389 R69 2.08508 -0.00156 -0.00288 0.00036 -0.00252 2.08255 R70 2.08501 -0.00130 -0.00299 0.00098 -0.00202 2.08300 R71 2.08718 -0.00135 -0.00308 0.00107 -0.00202 2.08517 R72 2.08193 -0.00187 -0.00327 0.00496 0.00169 2.08362 R73 2.67179 -0.00005 0.00016 -0.00128 -0.00113 2.67066 R74 2.66071 -0.00040 -0.00008 -0.00204 -0.00212 2.65859 R75 2.08093 -0.00198 -0.00326 -0.00134 -0.00460 2.07634 R76 2.64218 -0.00035 -0.00012 -0.00168 -0.00180 2.64038 R77 2.07393 -0.00248 -0.00286 -0.00307 -0.00594 2.06799 R78 2.65308 -0.00068 -0.00088 -0.00135 -0.00224 2.65084 R79 2.07287 -0.00229 -0.00291 -0.00264 -0.00556 2.06731 R80 2.64313 -0.00026 0.00001 -0.00148 -0.00147 2.64165 R81 2.07346 -0.00228 -0.00294 -0.00252 -0.00547 2.06799 R82 2.65285 0.00005 -0.00014 -0.00047 -0.00062 2.65224 R83 2.07624 -0.00228 -0.00306 -0.00223 -0.00530 2.07095 A1 1.86908 -0.06398 -0.00189 -0.04280 -0.04473 1.82435 A2 2.66384 0.02718 -0.01143 0.06360 0.05230 2.71614 A3 1.39562 0.02744 -0.01287 0.05368 0.04052 1.43614 A4 1.52108 0.04583 0.01009 0.00519 0.01530 1.53637 A5 1.49255 -0.00753 0.00079 -0.00125 -0.00087 1.49168 A6 2.20502 -0.10948 -0.00940 -0.04417 -0.05357 2.15144 A7 1.84437 0.01785 0.00573 -0.04314 -0.03740 1.80696 A8 1.96746 -0.07940 -0.01259 0.01082 -0.00177 1.96568 A9 2.15100 0.00116 0.00126 -0.00301 -0.00199 2.14901 A10 2.19464 -0.00123 -0.00155 0.00378 0.00231 2.19695 A11 1.92091 -0.00041 0.00060 -0.00450 -0.00390 1.91701 A12 1.91143 0.00096 -0.00073 0.00116 0.00037 1.91180 A13 2.25845 0.00411 0.00776 -0.02215 -0.01445 2.24400 A14 2.10971 -0.00516 -0.00708 0.01914 0.01193 2.12164 A15 2.14175 -0.00064 0.00113 -0.01026 -0.00933 2.13242 A16 2.22298 0.00033 -0.00088 0.00747 0.00674 2.22972 A17 1.91815 0.00025 -0.00023 0.00222 0.00181 1.91997 A18 1.90746 0.00176 -0.00113 0.00295 0.00139 1.90885 A19 2.26066 -0.00107 0.00265 0.00320 0.00539 2.26605 A20 2.11385 -0.00068 -0.00152 -0.00359 -0.00557 2.10828 A21 2.26043 0.00370 0.00088 -0.02602 -0.02522 2.23521 A22 2.14083 -0.00257 -0.00011 0.02387 0.02370 2.16453 A23 1.88125 -0.00104 -0.00072 0.00279 0.00204 1.88329 A24 1.88271 0.00041 -0.00066 0.00267 0.00200 1.88471 A25 2.23398 0.00112 0.00104 -0.01493 -0.01388 2.22010 A26 2.16595 -0.00152 -0.00035 0.01221 0.01186 2.17781 A27 1.84530 -0.00554 -0.00015 0.01420 0.01387 1.85917 A28 1.91925 0.00584 -0.00217 -0.00166 -0.00375 1.91550 A29 1.93859 0.00069 0.00046 -0.01032 -0.00982 1.92876 A30 1.87585 0.00559 -0.00105 -0.00388 -0.00487 1.87098 A31 1.96187 -0.00057 0.00045 -0.01737 -0.01678 1.94508 A32 1.92064 -0.00558 0.00223 0.01886 0.02105 1.94169 A33 1.99500 0.00094 -0.00158 -0.01103 -0.01264 1.98236 A34 2.42175 0.00063 0.00268 0.00591 0.00861 2.43036 A35 1.84447 -0.00128 -0.00137 0.00680 0.00542 1.84989 A36 2.13779 -0.00067 0.00364 -0.01188 -0.00826 2.12953 A37 1.87355 -0.00004 0.00033 -0.00069 -0.00039 1.87317 A38 2.27181 0.00071 -0.00397 0.01247 0.00848 2.28029 A39 1.87160 0.00066 0.00117 -0.00384 -0.00268 1.86892 A40 2.14832 -0.00207 0.00292 -0.01309 -0.01020 2.13812 A41 2.26326 0.00140 -0.00409 0.01687 0.01274 2.27600 A42 1.92471 0.00137 0.00235 -0.00493 -0.00259 1.92211 A43 1.90606 0.00103 -0.00081 0.00450 0.00368 1.90974 A44 1.90126 -0.00240 -0.00318 -0.00342 -0.00660 1.89466 A45 1.95834 -0.00022 -0.00077 0.00483 0.00406 1.96240 A46 1.86528 0.00014 0.00119 0.00031 0.00148 1.86676 A47 1.90709 -0.00005 0.00116 -0.00165 -0.00049 1.90661 A48 1.88474 -0.00048 0.00102 -0.00352 -0.00250 1.88224 A49 1.97499 0.00075 -0.00229 0.00435 0.00205 1.97704 A50 1.90696 0.00072 -0.00296 0.01691 0.01394 1.92090 A51 1.89679 -0.00016 0.00064 -0.00316 -0.00252 1.89427 A52 1.89892 -0.00048 0.00248 -0.00822 -0.00574 1.89318 A53 1.90016 -0.00039 0.00128 -0.00697 -0.00571 1.89445 A54 1.90438 -0.00005 0.00002 0.00089 0.00091 1.90529 A55 1.92769 -0.00049 -0.00124 0.00248 0.00125 1.92894 A56 1.93784 0.00073 -0.00121 0.00355 0.00234 1.94018 A57 1.89176 -0.00015 0.00161 -0.00535 -0.00374 1.88802 A58 1.90133 -0.00020 0.00065 -0.00190 -0.00125 1.90008 A59 1.90008 0.00013 0.00025 0.00004 0.00029 1.90038 A60 1.88253 0.00025 0.00204 -0.00407 -0.00203 1.88050 A61 1.92832 0.00053 -0.00143 0.00539 0.00397 1.93229 A62 1.97640 -0.00129 -0.00429 0.00723 0.00294 1.97935 A63 1.89898 -0.00038 0.00144 -0.00441 -0.00296 1.89602 A64 1.87818 0.00036 0.00242 -0.00493 -0.00253 1.87565 A65 1.89746 0.00052 0.00008 0.00003 0.00015 1.89760 A66 2.03860 0.00570 -0.00100 -0.00316 -0.00437 2.03423 A67 2.38799 -0.00503 0.00059 0.00775 0.00840 2.39639 A68 1.85246 -0.00050 0.00030 -0.00206 -0.00198 1.85048 A69 2.14290 -0.00059 0.00374 -0.01219 -0.00852 2.13438 A70 1.87191 -0.00052 0.00011 -0.00205 -0.00206 1.86986 A71 2.26836 0.00110 -0.00385 0.01413 0.01020 2.27856 A72 1.87378 -0.00107 0.00093 -0.00283 -0.00201 1.87177 A73 2.14780 -0.00097 0.00321 -0.01382 -0.01091 2.13689 A74 2.26131 0.00208 -0.00414 0.01755 0.01311 2.27442 A75 1.94036 0.00065 0.00129 -0.00148 -0.00052 1.93984 A76 1.90474 0.00007 -0.00347 0.02134 0.01775 1.92249 A77 1.89740 -0.00115 0.00031 -0.01879 -0.01848 1.87892 A78 1.92708 -0.00011 -0.00160 0.01522 0.01354 1.94062 A79 1.88701 -0.00020 0.00132 -0.00899 -0.00770 1.87931 A80 1.90672 0.00072 0.00225 -0.00840 -0.00603 1.90069 A81 1.87818 -0.00017 0.00171 -0.00529 -0.00358 1.87460 A82 1.93166 0.00056 -0.00288 0.01140 0.00852 1.94018 A83 1.95752 0.00007 -0.00270 0.00949 0.00678 1.96431 A84 1.89701 -0.00033 0.00190 -0.00648 -0.00458 1.89243 A85 1.89504 -0.00010 0.00136 -0.00473 -0.00337 1.89167 A86 1.90309 -0.00007 0.00079 -0.00515 -0.00438 1.89871 A87 1.89880 0.00000 0.00049 -0.00203 -0.00154 1.89726 A88 1.93214 -0.00016 -0.00156 0.00603 0.00447 1.93660 A89 1.92926 0.00008 -0.00124 0.00306 0.00183 1.93109 A90 1.90663 0.00012 0.00027 -0.00002 0.00025 1.90688 A91 1.89274 -0.00027 0.00191 -0.00754 -0.00564 1.88710 A92 1.90373 0.00022 0.00020 0.00018 0.00037 1.90411 A93 1.88377 0.00062 0.00150 -0.00087 0.00063 1.88440 A94 1.97167 -0.00086 -0.00341 0.00511 0.00171 1.97338 A95 1.93206 0.00017 -0.00146 0.00400 0.00255 1.93462 A96 1.87832 0.00004 0.00225 -0.00453 -0.00230 1.87602 A97 1.89805 -0.00042 0.00137 -0.00431 -0.00294 1.89511 A98 1.89798 0.00044 -0.00000 -0.00003 0.00000 1.89798 A99 1.91355 -0.00025 0.00045 0.00069 0.00114 1.91468 A100 2.17477 0.00003 0.00030 -0.00208 -0.00181 2.17296 A101 2.19453 0.00030 -0.00076 0.00167 0.00088 2.19542 A102 2.12316 -0.00152 0.00426 -0.01340 -0.00917 2.11399 A103 1.88307 0.00098 0.00063 -0.00396 -0.00333 1.87974 A104 2.27674 0.00057 -0.00490 0.01762 0.01268 2.28942 A105 1.86416 -0.00012 0.00032 -0.00227 -0.00195 1.86221 A106 2.13767 -0.00104 0.00439 -0.01510 -0.01071 2.12696 A107 2.28135 0.00116 -0.00471 0.01737 0.01266 2.29401 A108 1.90471 -0.00015 -0.00097 0.00435 0.00336 1.90807 A109 1.88226 0.00047 -0.00027 0.00214 0.00187 1.88413 A110 1.87791 0.00007 -0.00028 0.00011 -0.00017 1.87774 A111 1.92265 -0.00077 0.00037 0.00092 0.00129 1.92394 A112 1.93150 0.00133 0.00104 -0.00961 -0.00857 1.92293 A113 1.94324 -0.00093 0.00002 0.00248 0.00250 1.94574 A114 1.88707 0.00001 0.00152 -0.00388 -0.00236 1.88470 A115 1.94592 0.00023 -0.00191 0.00151 -0.00040 1.94552 A116 1.93959 -0.00005 -0.00204 0.00717 0.00513 1.94473 A117 1.89293 -0.00016 0.00135 -0.00346 -0.00212 1.89081 A118 1.89264 -0.00021 0.00169 -0.00527 -0.00358 1.88905 A119 1.90433 0.00016 -0.00043 0.00338 0.00296 1.90729 A120 1.89651 0.00025 0.00059 -0.00009 0.00050 1.89701 A121 1.93112 0.00003 -0.00161 0.00488 0.00328 1.93440 A122 1.94622 0.00014 -0.00213 0.00583 0.00370 1.94992 A123 1.90083 -0.00023 0.00112 -0.00399 -0.00288 1.89795 A124 1.88954 -0.00036 0.00186 -0.00648 -0.00463 1.88492 A125 1.89868 0.00015 0.00030 -0.00062 -0.00032 1.89836 A126 1.89892 0.00025 0.00043 0.00037 0.00080 1.89972 A127 1.93845 -0.00008 -0.00135 0.00386 0.00251 1.94096 A128 1.92555 0.00048 -0.00093 0.00021 -0.00071 1.92484 A129 1.89248 -0.00027 0.00175 -0.00619 -0.00444 1.88803 A130 1.90573 -0.00010 0.00014 0.00016 0.00031 1.90604 A131 1.90218 -0.00030 0.00000 0.00142 0.00143 1.90361 A132 2.07410 -0.00020 0.00022 -0.00120 -0.00097 2.07313 A133 2.16695 0.00018 0.00013 0.00039 0.00053 2.16748 A134 2.04089 0.00001 -0.00030 0.00066 0.00036 2.04125 A135 2.07349 -0.00010 0.00045 -0.00189 -0.00144 2.07205 A136 2.13027 -0.00004 -0.00038 0.00110 0.00072 2.13099 A137 2.07942 0.00014 -0.00008 0.00078 0.00071 2.08013 A138 2.09723 -0.00004 -0.00059 0.00159 0.00100 2.09823 A139 2.08971 0.00009 0.00069 -0.00161 -0.00093 2.08878 A140 2.09625 -0.00005 -0.00010 0.00002 -0.00008 2.09617 A141 2.09798 0.00001 0.00026 -0.00078 -0.00052 2.09747 A142 2.08516 0.00008 -0.00023 0.00089 0.00065 2.08582 A143 2.10004 -0.00009 -0.00003 -0.00011 -0.00014 2.09990 A144 2.09495 0.00001 0.00006 -0.00027 -0.00022 2.09473 A145 2.09718 -0.00004 -0.00018 0.00049 0.00031 2.09749 A146 2.09105 0.00004 0.00013 -0.00022 -0.00009 2.09096 A147 2.12280 -0.00009 0.00037 -0.00135 -0.00098 2.12182 A148 2.09208 0.00014 -0.00068 0.00199 0.00132 2.09339 A149 2.06828 -0.00005 0.00031 -0.00065 -0.00034 2.06794 A150 3.26470 -0.03654 -0.01476 0.01088 -0.00421 3.26049 A151 3.10268 0.01367 -0.00624 0.03817 0.03148 3.13415 D1 -0.53928 0.00780 0.00604 -0.00057 0.00498 -0.53430 D2 -2.61156 0.00241 0.00091 -0.00217 -0.00073 -2.61229 D3 2.64123 -0.00586 0.01228 -0.03873 -0.02649 2.61474 D4 0.04715 -0.03196 -0.00719 -0.01097 -0.01799 0.02916 D5 2.77321 -0.00648 -0.01534 0.04373 0.02822 2.80143 D6 0.08881 -0.01467 0.01461 -0.02986 -0.01505 0.07376 D7 2.96467 -0.01319 0.01261 -0.01962 -0.00681 2.95786 D8 -2.05699 0.00759 0.01070 -0.01132 -0.00116 -2.05815 D9 0.81887 0.00908 0.00870 -0.00107 0.00708 0.82595 D10 1.09908 0.00191 -0.00013 0.02037 0.02043 1.11950 D11 -2.30825 0.00339 -0.00213 0.03062 0.02867 -2.27958 D12 1.77253 0.01534 -0.00614 0.01161 0.00563 1.77816 D13 -1.25491 0.01289 -0.00464 -0.02279 -0.02724 -1.28215 D14 -0.96247 -0.00488 -0.00015 -0.03180 -0.03226 -0.99474 D15 2.29327 -0.00732 0.00135 -0.06620 -0.06513 2.22814 D16 0.89497 -0.05066 0.02700 0.05740 0.08441 0.97938 D17 -0.60133 0.00006 0.00111 0.02110 0.02232 -0.57901 D18 1.41872 0.00646 -0.00124 0.02341 0.02224 1.44096 D19 -2.73415 0.00385 0.00039 0.03919 0.03967 -2.69447 D20 2.32565 -0.00309 0.00321 -0.00319 0.00009 2.32574 D21 -1.93749 0.00331 0.00087 -0.00089 0.00001 -1.93748 D22 0.19283 0.00070 0.00250 0.01490 0.01744 0.21028 D23 -0.43197 -0.00292 0.00025 -0.02452 -0.02430 -0.45627 D24 2.89043 -0.00412 0.00094 -0.03229 -0.03131 2.85912 D25 2.89469 -0.00008 -0.00133 -0.00448 -0.00585 2.88884 D26 -0.06609 -0.00128 -0.00063 -0.01224 -0.01287 -0.07896 D27 0.22078 0.00197 -0.00032 0.01484 0.01457 0.23535 D28 -2.91406 0.00313 -0.00060 0.02757 0.02699 -2.88708 D29 -3.11159 -0.00064 0.00166 -0.00675 -0.00509 -3.11668 D30 0.03676 0.00052 0.00138 0.00598 0.00733 0.04408 D31 -2.81965 -0.00001 0.00165 0.00601 0.00760 -2.81204 D32 0.07072 0.00160 -0.00032 0.01390 0.01359 0.08431 D33 0.41397 0.00153 0.00280 0.02825 0.03079 0.44477 D34 -2.97885 0.00314 0.00082 0.03614 0.03678 -2.94207 D35 -0.04972 -0.00138 0.00108 -0.01008 -0.00896 -0.05869 D36 3.09600 0.00012 0.00028 0.00359 0.00386 3.09987 D37 3.00904 -0.00223 0.00096 -0.03255 -0.03181 2.97723 D38 -0.12842 -0.00072 0.00017 -0.01888 -0.01898 -0.14741 D39 0.21629 0.00016 0.00207 -0.00911 -0.00704 0.20925 D40 -1.94330 -0.00117 0.00202 -0.01494 -0.01292 -1.95622 D41 2.25819 -0.00030 0.00295 -0.01357 -0.01059 2.24761 D42 -2.82421 0.00151 0.00292 0.01646 0.01936 -2.80485 D43 1.29938 0.00017 0.00288 0.01062 0.01348 1.31286 D44 -0.78231 0.00105 0.00380 0.01200 0.01582 -0.76649 D45 0.76335 -0.00042 -0.00068 -0.03206 -0.03268 0.73067 D46 -1.28610 -0.00706 0.00239 -0.03538 -0.03292 -1.31902 D47 2.88117 -0.00352 0.00005 -0.04553 -0.04550 2.83568 D48 -2.34922 0.00288 -0.00173 -0.00479 -0.00650 -2.35572 D49 1.88452 -0.00377 0.00134 -0.00812 -0.00675 1.87778 D50 -0.23139 -0.00022 -0.00101 -0.01826 -0.01932 -0.25071 D51 0.14940 0.00302 0.00050 0.03631 0.03678 0.18618 D52 -3.07342 0.00434 -0.00052 0.06146 0.06069 -3.01273 D53 -3.01673 0.00024 0.00138 0.01339 0.01487 -3.00186 D54 0.04364 0.00156 0.00036 0.03853 0.03878 0.08242 D55 -0.05759 -0.00234 0.00022 -0.02038 -0.02030 -0.07790 D56 3.07917 -0.00347 0.00065 -0.04313 -0.04250 3.03666 D57 3.10997 0.00062 -0.00074 0.00421 0.00344 3.11342 D58 -0.03645 -0.00051 -0.00031 -0.01854 -0.01875 -0.05521 D59 3.00106 0.00055 -0.00171 -0.01214 -0.01375 2.98731 D60 -0.03450 -0.00205 -0.00026 -0.04397 -0.04415 -0.07865 D61 -0.08705 0.00023 -0.00173 -0.06827 -0.07008 -0.15713 D62 -3.12261 -0.00237 -0.00027 -0.10010 -0.10048 3.06010 D63 0.01274 0.00176 0.00007 0.03338 0.03343 0.04617 D64 -3.10541 0.00013 0.00003 -0.00397 -0.00360 -3.10901 D65 3.10615 0.00203 0.00024 0.08416 0.08415 -3.09288 D66 -0.01200 0.00039 0.00019 0.04682 0.04712 0.03512 D67 -0.28868 0.00117 -0.00804 0.06080 0.05275 -0.23593 D68 1.84108 0.00150 -0.01153 0.09332 0.08182 1.92291 D69 -2.36391 0.00174 -0.01066 0.08457 0.07383 -2.29008 D70 2.91188 0.00075 -0.00809 -0.00129 -0.00935 2.90254 D71 -1.24154 0.00109 -0.01158 0.03124 0.01973 -1.22180 D72 0.83666 0.00133 -0.01070 0.02248 0.01174 0.84839 D73 0.11524 0.00303 0.00370 -0.01040 -0.00663 0.10861 D74 2.11591 0.00252 0.00187 0.00341 0.00517 2.12107 D75 -2.02571 0.00198 0.00311 -0.00889 -0.00580 -2.03151 D76 -2.98178 0.00017 0.00194 -0.03181 -0.02976 -3.01154 D77 -0.98111 -0.00033 0.00011 -0.01801 -0.01797 -0.99908 D78 1.16046 -0.00087 0.00134 -0.03030 -0.02893 1.13153 D79 -3.10998 -0.00475 0.00007 -0.02945 -0.02904 -3.13902 D80 0.00500 -0.00168 -0.00029 -0.01862 -0.01866 -0.01366 D81 -0.00779 -0.00227 0.00163 -0.00995 -0.00831 -0.01610 D82 3.10718 0.00079 0.00127 0.00088 0.00207 3.10925 D83 -0.01251 0.00209 0.00145 0.01228 0.01411 0.00160 D84 3.10874 0.00370 0.00087 0.02465 0.02584 3.13458 D85 -3.11799 -0.00035 -0.00000 -0.00426 -0.00426 -3.12225 D86 0.00326 0.00126 -0.00059 0.00811 0.00747 0.01073 D87 0.00926 0.00240 -0.00203 0.00793 0.00591 0.01516 D88 -3.10534 -0.00070 -0.00168 -0.00299 -0.00458 -3.10993 D89 3.11600 0.00302 -0.00075 0.00656 0.00581 3.12181 D90 0.00140 -0.00008 -0.00041 -0.00435 -0.00468 -0.00329 D91 -0.00701 -0.00156 0.00161 -0.00270 -0.00112 -0.00812 D92 3.13412 -0.00031 0.00138 -0.00395 -0.00250 3.13162 D93 -3.11544 -0.00221 0.00037 -0.00074 -0.00039 -3.11583 D94 0.02569 -0.00097 0.00014 -0.00198 -0.00177 0.02392 D95 0.08421 0.00038 -0.00329 -0.00943 -0.01272 0.07149 D96 2.17274 -0.00036 -0.00355 -0.00461 -0.00815 2.16459 D97 -2.01240 -0.00117 -0.00383 -0.00042 -0.00424 -2.01664 D98 -3.09744 0.00115 -0.00183 -0.01130 -0.01314 -3.11058 D99 -1.00891 0.00041 -0.00208 -0.00648 -0.00857 -1.01748 D100 1.08914 -0.00040 -0.00236 -0.00229 -0.00466 1.08448 D101 1.12091 -0.00381 0.00203 -0.00382 -0.00176 1.11915 D102 -1.96548 -0.00361 0.00063 -0.00059 0.00007 -1.96541 D103 -0.94268 0.00311 0.00162 -0.00339 -0.00185 -0.94453 D104 2.25412 0.00331 0.00021 -0.00016 -0.00002 2.25410 D105 -3.03276 0.00023 0.00111 0.00002 0.00118 -3.03158 D106 0.16404 0.00043 -0.00029 0.00325 0.00300 0.16704 D107 0.00794 0.00047 -0.00144 0.00236 0.00091 0.00885 D108 -3.13816 -0.00118 -0.00057 -0.01262 -0.01337 3.13166 D109 -3.12620 0.00176 -0.00178 0.01655 0.01488 -3.11132 D110 0.01089 0.00011 -0.00091 0.00157 0.00060 0.01149 D111 3.12848 -0.00173 0.00059 -0.01292 -0.01234 3.11615 D112 -1.05442 -0.00179 0.00065 -0.01658 -0.01593 -1.07035 D113 1.06570 -0.00128 -0.00130 -0.01048 -0.01178 1.05392 D114 -1.02571 0.00042 0.00069 -0.00733 -0.00665 -1.03236 D115 1.07458 0.00035 0.00075 -0.01099 -0.01025 1.06433 D116 -3.08848 0.00087 -0.00120 -0.00489 -0.00610 -3.09458 D117 1.06438 0.00032 0.00242 -0.00634 -0.00391 1.06047 D118 -3.11852 0.00026 0.00249 -0.01000 -0.00751 -3.12603 D119 -0.99840 0.00077 0.00053 -0.00390 -0.00335 -1.00176 D120 -3.13520 0.00193 0.00072 0.00769 0.00841 -3.12679 D121 -1.05742 0.00142 0.00196 0.00318 0.00515 -1.05227 D122 1.05217 0.00175 0.00066 0.00726 0.00792 1.06008 D123 1.00839 -0.00039 -0.00118 0.00752 0.00634 1.01473 D124 3.08618 -0.00090 0.00006 0.00302 0.00307 3.08925 D125 -1.08743 -0.00057 -0.00124 0.00709 0.00584 -1.08158 D126 -1.05713 -0.00041 -0.00294 0.00523 0.00230 -1.05484 D127 1.02065 -0.00091 -0.00170 0.00073 -0.00097 1.01969 D128 3.13024 -0.00059 -0.00300 0.00480 0.00180 3.13204 D129 -3.12127 0.00010 -0.00396 0.01837 0.01441 -3.10686 D130 -1.04766 0.00010 -0.00180 0.01366 0.01187 -1.03580 D131 1.08552 0.00026 -0.00570 0.02286 0.01714 1.10267 D132 -1.04191 0.00050 -0.00224 0.01086 0.00863 -1.03328 D133 1.03170 0.00050 -0.00008 0.00615 0.00609 1.03778 D134 -3.11830 0.00066 -0.00398 0.01535 0.01136 -3.10694 D135 1.08087 0.00030 -0.00178 0.01592 0.01413 1.09500 D136 -3.12871 0.00030 0.00038 0.01121 0.01159 -3.11712 D137 -0.99552 0.00046 -0.00352 0.02040 0.01686 -0.97866 D138 0.01411 -0.00076 0.00014 -0.00907 -0.00896 0.00514 D139 3.13021 0.00096 0.00033 0.03093 0.03157 -3.12140 D140 -3.13279 -0.00200 0.00063 -0.03413 -0.03374 3.11666 D141 -0.01668 -0.00028 0.00082 0.00588 0.00679 -0.00989 D142 -3.11843 0.00091 -0.00352 0.04139 0.03786 -3.08057 D143 -1.04794 0.00073 -0.00184 0.03683 0.03498 -1.01296 D144 1.08165 0.00110 -0.00469 0.04501 0.04032 1.12197 D145 1.04802 0.00045 0.00107 0.00504 0.00613 1.05415 D146 3.11851 0.00028 0.00276 0.00048 0.00324 3.12176 D147 -1.03508 0.00064 -0.00009 0.00866 0.00858 -1.02650 D148 -1.03699 -0.00024 -0.00153 0.01185 0.01032 -1.02667 D149 1.03351 -0.00042 0.00015 0.00729 0.00744 1.04095 D150 -3.12009 -0.00005 -0.00270 0.01547 0.01278 -3.10731 D151 3.11800 -0.00083 0.00230 -0.02382 -0.02159 3.09641 D152 -1.06992 -0.00078 0.00199 -0.02144 -0.01952 -1.08945 D153 1.04152 -0.00055 0.00041 -0.01517 -0.01484 1.02668 D154 -1.02743 -0.00004 0.00064 -0.00167 -0.00096 -1.02839 D155 1.06783 0.00001 0.00033 0.00072 0.00111 1.06894 D156 -3.10391 0.00024 -0.00126 0.00698 0.00580 -3.09812 D157 1.04561 0.00010 0.00268 -0.00869 -0.00601 1.03960 D158 3.14087 0.00015 0.00236 -0.00631 -0.00394 3.13693 D159 -1.03087 0.00037 0.00078 -0.00004 0.00074 -1.03013 D160 3.12328 -0.00020 0.00377 -0.01895 -0.01518 3.10810 D161 -1.08537 -0.00026 0.00548 -0.02207 -0.01658 -1.10196 D162 1.04789 -0.00017 0.00205 -0.01550 -0.01346 1.03443 D163 1.01486 -0.00021 0.00125 -0.00092 0.00030 1.01516 D164 3.08940 -0.00026 0.00295 -0.00404 -0.00111 3.08829 D165 -1.06053 -0.00017 -0.00048 0.00254 0.00201 -1.05851 D166 -1.08295 -0.00037 0.00106 -0.00908 -0.00799 -1.09095 D167 0.99158 -0.00042 0.00277 -0.01220 -0.00940 0.98219 D168 3.12484 -0.00034 -0.00067 -0.00563 -0.00628 3.11857 D169 0.00230 0.00018 -0.00063 -0.00329 -0.00385 -0.00155 D170 -3.13877 -0.00120 -0.00038 -0.00189 -0.00228 -3.14105 D171 3.12114 0.00195 -0.00111 0.01002 0.00911 3.13025 D172 -0.01993 0.00057 -0.00086 0.01142 0.01068 -0.00925 D173 3.14048 -0.00023 0.00003 0.00228 0.00232 -3.14039 D174 -1.06341 -0.00029 0.00151 -0.00352 -0.00201 -1.06542 D175 1.06528 0.00005 -0.00176 0.00693 0.00517 1.07044 D176 1.07710 -0.00025 0.00073 -0.00349 -0.00277 1.07433 D177 -3.12679 -0.00031 0.00220 -0.00930 -0.00709 -3.13388 D178 -0.99810 0.00003 -0.00107 0.00115 0.00008 -0.99802 D179 -1.07940 0.00055 -0.00029 -0.00064 -0.00094 -1.08034 D180 0.99990 0.00050 0.00118 -0.00645 -0.00526 0.99463 D181 3.12858 0.00083 -0.00209 0.00400 0.00191 3.13049 D182 -3.14042 0.00010 0.00004 0.00069 0.00073 -3.13970 D183 -1.05434 0.00001 0.00080 -0.00132 -0.00052 -1.05486 D184 1.06144 0.00031 -0.00133 0.00521 0.00388 1.06531 D185 -1.06329 -0.00024 -0.00109 0.00775 0.00667 -1.05662 D186 1.02279 -0.00034 -0.00032 0.00574 0.00542 1.02821 D187 3.13857 -0.00004 -0.00245 0.01227 0.00982 -3.13480 D188 1.08636 0.00026 0.00053 -0.00217 -0.00164 1.08472 D189 -3.11074 0.00016 0.00130 -0.00418 -0.00288 -3.11362 D190 -0.99496 0.00046 -0.00084 0.00235 0.00151 -0.99345 D191 -3.13335 0.00024 -0.00074 0.00047 -0.00027 -3.13362 D192 -1.05159 0.00003 0.00087 -0.00459 -0.00371 -1.05530 D193 1.05961 -0.00007 -0.00063 -0.00009 -0.00071 1.05889 D194 1.07027 -0.00037 0.00002 0.00064 0.00065 1.07092 D195 -3.13116 -0.00059 0.00162 -0.00441 -0.00279 -3.13395 D196 -1.01996 -0.00069 0.00013 0.00008 0.00020 -1.01976 D197 -1.07432 0.00033 -0.00123 0.00454 0.00331 -1.07101 D198 1.00744 0.00011 0.00038 -0.00051 -0.00013 1.00731 D199 3.11863 0.00001 -0.00111 0.00398 0.00287 3.12150 D200 0.02129 0.00032 -0.00167 0.00716 0.00549 0.02678 D201 -3.11581 0.00043 -0.00236 0.00969 0.00733 -3.10848 D202 3.11165 0.00015 -0.00036 0.00416 0.00381 3.11545 D203 -0.02545 0.00025 -0.00105 0.00669 0.00564 -0.01981 D204 3.11282 -0.00047 0.00256 -0.01033 -0.00777 3.10505 D205 -0.02165 -0.00040 0.00203 -0.00872 -0.00669 -0.02834 D206 0.02547 -0.00027 0.00117 -0.00710 -0.00593 0.01954 D207 -3.10900 -0.00020 0.00063 -0.00549 -0.00486 -3.11385 D208 -3.13701 -0.00010 0.00055 -0.00265 -0.00210 -3.13911 D209 0.00684 -0.00007 0.00031 -0.00197 -0.00165 0.00518 D210 0.00909 0.00001 -0.00014 -0.00011 -0.00025 0.00884 D211 -3.13024 0.00004 -0.00038 0.00057 0.00020 -3.13004 D212 -3.13092 -0.00016 0.00077 -0.00338 -0.00262 -3.13354 D213 0.01267 -0.00012 0.00035 -0.00264 -0.00228 0.01039 D214 0.01293 -0.00012 0.00053 -0.00270 -0.00217 0.01076 D215 -3.12666 -0.00008 0.00012 -0.00196 -0.00184 -3.12850 D216 3.12846 0.00005 0.00006 0.00126 0.00132 3.12978 D217 -0.01260 0.00010 -0.00024 0.00224 0.00200 -0.01060 D218 -0.01113 0.00009 -0.00036 0.00201 0.00165 -0.00948 D219 3.13100 0.00014 -0.00065 0.00298 0.00233 3.13333 D220 -0.00705 0.00010 -0.00055 0.00279 0.00224 -0.00481 D221 3.12751 0.00003 -0.00003 0.00121 0.00119 3.12870 D222 3.13508 0.00015 -0.00085 0.00376 0.00292 3.13800 D223 -0.01355 0.00008 -0.00032 0.00219 0.00187 -0.01168 Item Value Threshold Converged? Maximum Force 0.109479 0.000450 NO RMS Force 0.008691 0.000300 NO Maximum Displacement 0.731005 0.001800 NO RMS Displacement 0.127858 0.001200 NO Predicted change in Energy=-8.921626D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.702265 -0.731355 0.115742 2 16 0 -1.759142 0.108072 -1.695351 3 16 0 -4.564999 -0.563919 -0.123794 4 16 0 -3.762743 0.704416 1.235635 5 16 0 -2.053963 -0.247609 1.827720 6 7 0 1.738019 -0.003497 1.183392 7 7 0 0.981639 -1.496650 2.583517 8 7 0 1.721850 -0.453306 -1.284432 9 7 0 0.726673 -2.164933 -2.199995 10 7 0 1.098135 1.856109 -0.467033 11 7 0 -0.405348 3.423291 -0.230009 12 5 0 2.057402 0.634281 -0.208800 13 6 0 0.728104 -0.900413 1.378914 14 6 0 2.559181 0.033655 2.303824 15 1 0 3.413736 0.699490 2.368998 16 6 0 2.087747 -0.889378 3.181561 17 1 0 2.448821 -1.174332 4.162500 18 6 0 0.333889 -2.710692 3.180979 19 6 0 -0.507995 -3.436362 2.120871 20 1 0 -0.943495 -4.332958 2.591140 21 1 0 -1.325001 -2.820829 1.719143 22 1 0 0.133913 -3.757934 1.282806 23 6 0 -0.496404 -2.296112 4.406792 24 1 0 -0.958092 -3.193213 4.851484 25 1 0 0.148484 -1.826218 5.170194 26 1 0 -1.290809 -1.588616 4.127477 27 6 0 1.441248 -3.690265 3.624374 28 1 0 0.951158 -4.590952 4.027430 29 1 0 2.068539 -3.984569 2.765846 30 1 0 2.091003 -3.286542 4.414372 31 6 0 0.607989 -1.233681 -1.204241 32 6 0 2.480968 -0.821561 -2.385213 33 1 0 3.400767 -0.310727 -2.652469 34 6 0 1.866020 -1.890919 -2.956125 35 1 0 2.146205 -2.481990 -3.820223 36 6 0 -0.152895 -3.339230 -2.530688 37 6 0 -1.131501 -3.638704 -1.384844 38 1 0 -1.698269 -4.542445 -1.662914 39 1 0 -0.593098 -3.840651 -0.444047 40 1 0 -1.846346 -2.819112 -1.215291 41 6 0 -0.903636 -3.084674 -3.852132 42 1 0 -1.504048 -3.977325 -4.095461 43 1 0 -1.567803 -2.213971 -3.765308 44 1 0 -0.190628 -2.914388 -4.678568 45 6 0 0.756709 -4.570390 -2.702733 46 1 0 0.114516 -5.440970 -2.910937 47 1 0 1.461915 -4.471534 -3.541597 48 1 0 1.328780 -4.768059 -1.779860 49 6 0 0.219198 2.401568 0.371621 50 1 0 0.034431 2.051047 1.382605 51 6 0 1.023552 2.540475 -1.664668 52 1 0 1.642320 2.257883 -2.512914 53 6 0 0.085631 3.523559 -1.523563 54 1 0 -0.275372 4.275834 -2.216255 55 6 0 -1.481051 4.292127 0.345166 56 6 0 -1.715758 3.906446 1.807415 57 1 0 -2.509185 4.555997 2.207027 58 1 0 -2.045755 2.858438 1.900419 59 1 0 -0.806943 4.057617 2.415079 60 6 0 -1.012311 5.752210 0.249371 61 1 0 -1.794673 6.402485 0.671436 62 1 0 -0.080464 5.903156 0.819393 63 1 0 -0.842279 6.058273 -0.795573 64 6 0 -2.755976 4.056198 -0.475617 65 1 0 -3.560916 4.693281 -0.074112 66 1 0 -2.603162 4.321790 -1.535640 67 1 0 -3.062911 2.999231 -0.409717 68 6 0 3.616067 1.083384 -0.284765 69 6 0 4.615643 0.087056 -0.210825 70 1 0 4.307895 -0.964598 -0.129786 71 6 0 5.977505 0.398834 -0.230120 72 1 0 6.725763 -0.397702 -0.173473 73 6 0 6.382005 1.739053 -0.319233 74 1 0 7.446106 1.991896 -0.342562 75 6 0 5.415708 2.747658 -0.375066 76 1 0 5.721964 3.796638 -0.433503 77 6 0 4.051281 2.419397 -0.354940 78 1 0 3.317505 3.232722 -0.387573 79 16 0 -3.834183 0.239530 -1.849904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0855720 0.0725075 0.0609534 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7386.7857424534 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187036 LenP2D= 358856. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 108 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.37D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999816 0.016105 0.008860 -0.005411 Ang= 2.20 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 74371323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3832 3418. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2647. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 4128 1730. EnCoef did 4 forward-backward iterations EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.02439 SCF Done: E(RMN15L) = -4904.30150120 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187036 LenP2D= 358856. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.005912954 -0.002877731 0.004182145 2 16 0.001056612 -0.001582048 -0.002197461 3 16 0.001608807 -0.007469566 -0.001205969 4 16 -0.006902060 0.006527916 0.004088454 5 16 0.001630106 0.004101045 -0.002731393 6 7 0.000097695 0.001207902 -0.003872807 7 7 -0.001562147 -0.001156665 -0.000533319 8 7 -0.000295965 -0.000636068 -0.003672395 9 7 -0.001603893 -0.003673350 -0.003009154 10 7 0.003315608 0.000397287 0.001639015 11 7 -0.001338932 0.000219751 -0.001745716 12 5 0.000761860 0.000476816 0.001336279 13 6 -0.001249153 -0.003945828 0.002434002 14 6 0.000004920 0.000569291 0.001126353 15 1 -0.000049097 0.000080188 0.000221376 16 6 0.001283093 0.000265301 -0.000605790 17 1 -0.000338851 -0.000070608 0.000641841 18 6 0.000096171 -0.000591012 -0.000467049 19 6 -0.001739602 0.001706117 0.000988587 20 1 0.000361786 0.000393826 0.000075684 21 1 0.000033069 0.000793785 0.000798233 22 1 -0.002925379 0.004136253 0.000998120 23 6 -0.000938326 -0.000423630 -0.000144028 24 1 0.000323187 0.000523923 -0.000328807 25 1 0.000666209 -0.000603093 0.000064086 26 1 0.000471382 0.000198084 0.000939308 27 6 0.001352100 -0.000423892 0.000595668 28 1 0.000828377 -0.000065530 -0.000222370 29 1 -0.000720560 0.000205551 -0.000224235 30 1 -0.001169242 -0.000124522 -0.000686299 31 6 -0.001962577 0.002696481 0.007493191 32 6 0.001170836 0.000158685 0.001083043 33 1 -0.000049223 -0.000242192 -0.000103131 34 6 0.000832818 0.000540372 -0.000704677 35 1 -0.000149665 -0.000449567 -0.000383036 36 6 -0.000811129 0.002025883 0.000301300 37 6 0.000598334 -0.000344658 -0.001056648 38 1 0.000063149 0.000249395 -0.000186452 39 1 0.002991701 -0.005548651 -0.003737434 40 1 -0.000137242 -0.000103615 -0.001341534 41 6 0.000361830 0.002535247 -0.000267377 42 1 -0.000085853 0.000768356 -0.000716128 43 1 -0.001493629 -0.000008689 -0.000916860 44 1 -0.001165278 0.000134303 0.000286127 45 6 0.000135045 0.000346734 0.003319090 46 1 0.000067871 0.000678175 0.000427738 47 1 -0.000685853 -0.000555397 -0.000300624 48 1 0.000015813 -0.000495509 -0.000690433 49 6 -0.001882180 0.001577950 0.001035041 50 1 0.000226787 -0.000122277 -0.000270251 51 6 -0.001186737 -0.000692420 -0.000329531 52 1 -0.000135974 0.000415777 -0.000289170 53 6 0.000214531 0.000054191 -0.000018152 54 1 -0.000043505 -0.000254092 0.000055524 55 6 0.001124895 0.000153992 -0.000281489 56 6 -0.000694472 0.001326856 0.000827357 57 1 0.000473197 0.000011883 0.000206238 58 1 -0.000059382 0.000857619 -0.001350905 59 1 -0.000233434 -0.000764971 -0.000331199 60 6 -0.000189451 0.000376673 -0.000893747 61 1 0.000463387 0.000150428 0.000190118 62 1 -0.000282609 -0.000855050 0.000189857 63 1 -0.000423227 -0.000210997 0.000517082 64 6 -0.000022312 -0.001907844 -0.001210200 65 1 0.000533747 -0.000151443 0.000405866 66 1 -0.000464172 0.000486089 0.000298556 67 1 0.000367831 0.000358350 -0.001653384 68 6 -0.000196218 -0.000364629 -0.000341712 69 6 -0.000190500 -0.000586229 0.001402510 70 1 0.000120299 0.000073104 -0.000390747 71 6 0.000172862 0.000270493 0.000273210 72 1 -0.000237550 -0.000228506 -0.000276487 73 6 0.000681254 0.000616293 -0.000152739 74 1 -0.000397099 -0.000074700 0.000029969 75 6 0.000113627 0.000668593 -0.001017799 76 1 0.000023034 -0.000131438 0.000298077 77 6 -0.000593997 -0.000275492 -0.000322666 78 1 0.000270376 -0.000239838 0.000169805 79 16 0.003779313 -0.001083208 0.002242455 ------------------------------------------------------------------- Cartesian Forces: Max 0.007493191 RMS 0.001632611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025320185 RMS 0.002808263 Search for a local minimum. Step number 12 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 12 DE= -3.33D-03 DEPred=-8.92D-03 R= 3.73D-01 Trust test= 3.73D-01 RLast= 3.55D-01 DXMaxT set to 1.78D-01 ITU= 0 0 -1 1 -1 0 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00230 0.00234 0.00307 0.00333 Eigenvalues --- 0.00343 0.00385 0.00403 0.00440 0.00449 Eigenvalues --- 0.00461 0.00470 0.00534 0.00593 0.00643 Eigenvalues --- 0.01155 0.01218 0.01373 0.01421 0.01503 Eigenvalues --- 0.01522 0.01591 0.01957 0.02013 0.02150 Eigenvalues --- 0.02205 0.02215 0.02240 0.02246 0.02269 Eigenvalues --- 0.02277 0.02282 0.02285 0.02318 0.02345 Eigenvalues --- 0.02478 0.02513 0.02537 0.02589 0.02594 Eigenvalues --- 0.02598 0.02602 0.02824 0.03049 0.03735 Eigenvalues --- 0.04293 0.04503 0.04603 0.04649 0.04748 Eigenvalues --- 0.04967 0.05229 0.05279 0.05362 0.05387 Eigenvalues --- 0.05417 0.05449 0.05477 0.05511 0.05564 Eigenvalues --- 0.05589 0.05603 0.05621 0.05682 0.05764 Eigenvalues --- 0.05773 0.05780 0.05824 0.05847 0.05848 Eigenvalues --- 0.05868 0.05909 0.05919 0.05961 0.06013 Eigenvalues --- 0.06044 0.06993 0.08989 0.09748 0.12188 Eigenvalues --- 0.12643 0.12926 0.14812 0.14964 0.15026 Eigenvalues --- 0.15097 0.15256 0.15385 0.15413 0.15919 Eigenvalues --- 0.15990 0.15994 0.15996 0.15997 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16039 0.16468 0.16602 0.17151 0.18242 Eigenvalues --- 0.20201 0.20398 0.20877 0.21994 0.21999 Eigenvalues --- 0.22163 0.22780 0.22858 0.22993 0.23385 Eigenvalues --- 0.23497 0.23546 0.23663 0.24328 0.24550 Eigenvalues --- 0.24811 0.24960 0.24988 0.25965 0.26324 Eigenvalues --- 0.26638 0.27659 0.28915 0.29159 0.29188 Eigenvalues --- 0.29238 0.29937 0.30023 0.30081 0.30165 Eigenvalues --- 0.30341 0.31014 0.31149 0.32054 0.32500 Eigenvalues --- 0.32931 0.33752 0.35957 0.40682 0.42091 Eigenvalues --- 0.42472 0.44251 0.44357 0.44654 0.46536 Eigenvalues --- 0.46641 0.46917 0.47995 0.48271 0.49231 Eigenvalues --- 0.49512 0.50416 0.50771 0.51251 0.51265 Eigenvalues --- 0.51272 0.51293 0.51309 0.51325 0.51336 Eigenvalues --- 0.51338 0.51349 0.51357 0.51371 0.51380 Eigenvalues --- 0.51390 0.51395 0.51400 0.51406 0.51440 Eigenvalues --- 0.51455 0.51457 0.51465 0.51468 0.51473 Eigenvalues --- 0.51473 0.51502 0.51534 0.51543 0.53421 Eigenvalues --- 0.53816 0.55035 0.56044 0.56465 0.57155 Eigenvalues --- 0.57585 0.57605 0.57621 0.57634 0.57653 Eigenvalues --- 0.57671 0.57697 0.57720 0.57734 0.57746 Eigenvalues --- 0.57814 0.58149 0.87830 1.60901 4.79827 Eigenvalues --- 2106.81871 RFO step: Lambda=-1.14903605D-02 EMin= 1.74738520D-04 Quartic linear search produced a step of -0.32988. Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size scaled by 0.729 Iteration 1 RMS(Cart)= 0.13009671 RMS(Int)= 0.00472762 Iteration 2 RMS(Cart)= 0.01105673 RMS(Int)= 0.00012496 Iteration 3 RMS(Cart)= 0.00012108 RMS(Int)= 0.00007606 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26831 0.00248 -0.00875 0.04351 0.03476 4.30307 R2 4.22216 0.00399 0.00055 0.01088 0.01143 4.23359 R3 3.62026 0.00410 0.00678 -0.00027 0.00658 3.62684 R4 3.64058 -0.00300 0.00321 -0.01267 -0.00950 3.63108 R5 3.93996 -0.00204 -0.01281 0.02302 0.01021 3.95017 R6 3.82656 0.00694 -0.00621 0.02004 0.01383 3.84039 R7 3.86210 0.00149 -0.00656 0.02614 0.01959 3.88168 R8 2.95606 0.00019 -0.00079 0.00624 0.00550 2.96155 R9 2.57905 0.00664 0.00217 0.00438 0.00665 2.58571 R10 2.62601 -0.00073 -0.00163 0.00324 0.00159 2.62759 R11 2.58475 0.00893 0.00332 -0.00104 0.00228 2.58703 R12 2.63880 -0.00013 -0.00027 0.00017 -0.00006 2.63874 R13 2.83487 0.00146 0.00240 -0.00460 -0.00220 2.83266 R14 2.95935 0.00131 0.00292 -0.00474 -0.00191 2.95744 R15 2.57454 0.00277 0.00186 -0.00067 0.00101 2.57555 R16 2.62093 0.00088 -0.00059 0.00303 0.00246 2.62339 R17 2.58612 -0.00081 0.00123 -0.00636 -0.00519 2.58094 R18 2.63542 0.00071 -0.00042 0.00127 0.00087 2.63629 R19 2.84212 -0.00258 0.00078 -0.00783 -0.00704 2.83508 R20 2.97579 0.00217 0.00148 0.00461 0.00608 2.98187 R21 2.51653 0.00471 0.00190 0.00180 0.00373 2.52026 R22 2.61046 0.00041 -0.00102 0.00321 0.00219 2.61265 R23 2.53247 0.00529 0.00272 0.00129 0.00401 2.53648 R24 2.62148 -0.00109 -0.00094 -0.00033 -0.00129 2.62019 R25 2.83008 0.00080 0.00164 -0.00144 0.00020 2.83027 R26 3.06864 -0.00028 0.00045 -0.00110 -0.00064 3.06800 R27 2.05089 -0.00006 0.00224 -0.00375 -0.00151 2.04938 R28 2.56660 -0.00381 -0.00039 -0.00253 -0.00291 2.56369 R29 2.04738 0.00046 0.00209 -0.00292 -0.00083 2.04655 R30 2.90256 -0.00736 -0.00347 -0.00064 -0.00411 2.89845 R31 2.90544 -0.00055 0.00063 -0.00230 -0.00167 2.90377 R32 2.91680 -0.00047 0.00147 -0.00441 -0.00294 2.91386 R33 2.08273 -0.00018 0.00062 0.00011 0.00074 2.08347 R34 2.07678 -0.00104 0.00144 -0.00277 -0.00133 2.07545 R35 2.08540 -0.00350 -0.00074 0.00111 0.00036 2.08576 R36 2.08359 -0.00057 0.00059 -0.00014 0.00045 2.08404 R37 2.08681 -0.00071 0.00069 -0.00053 0.00016 2.08697 R38 2.07840 -0.00102 0.00104 -0.00167 -0.00063 2.07776 R39 2.08203 -0.00047 0.00065 -0.00021 0.00044 2.08246 R40 2.08486 -0.00074 0.00071 -0.00060 0.00011 2.08497 R41 2.07807 0.00008 0.00038 0.00097 0.00135 2.07942 R42 2.05138 -0.00013 0.00205 -0.00332 -0.00126 2.05012 R43 2.56866 -0.00083 0.00038 -0.00136 -0.00091 2.56775 R44 2.04801 0.00001 0.00196 -0.00294 -0.00098 2.04703 R45 2.90324 -0.00555 -0.00253 -0.00169 -0.00422 2.89902 R46 2.91203 -0.00246 0.00048 -0.00582 -0.00533 2.90670 R47 2.91087 0.00169 0.00096 0.00035 0.00131 2.91219 R48 2.08324 -0.00031 0.00053 0.00024 0.00077 2.08402 R49 2.08364 -0.00714 -0.00131 -0.00039 -0.00169 2.08195 R50 2.07997 0.00101 0.00184 -0.00166 0.00018 2.08015 R51 2.08430 -0.00104 0.00063 -0.00064 -0.00001 2.08429 R52 2.07593 0.00167 0.00148 -0.00005 0.00143 2.07736 R53 2.08759 -0.00118 0.00068 -0.00092 -0.00024 2.08735 R54 2.08185 -0.00028 0.00057 0.00018 0.00074 2.08259 R55 2.07937 -0.00055 0.00034 0.00053 0.00087 2.08024 R56 2.08559 -0.00078 0.00073 -0.00067 0.00005 2.08564 R57 2.05198 -0.00037 0.00229 -0.00420 -0.00191 2.05007 R58 2.05473 -0.00019 0.00220 -0.00373 -0.00153 2.05320 R59 2.58144 -0.00154 -0.00053 -0.00248 -0.00303 2.57840 R60 2.04934 0.00005 0.00219 -0.00354 -0.00135 2.04799 R61 2.89197 0.00054 0.00113 -0.00175 -0.00061 2.89135 R62 2.90351 -0.00027 0.00096 -0.00334 -0.00238 2.90112 R63 2.89984 0.00139 0.00085 -0.00057 0.00028 2.90012 R64 2.07967 -0.00051 0.00063 -0.00013 0.00049 2.08016 R65 2.08373 -0.00159 -0.00008 -0.00058 -0.00066 2.08307 R66 2.08560 -0.00083 0.00077 -0.00073 0.00004 2.08565 R67 2.08135 -0.00051 0.00062 -0.00014 0.00048 2.08182 R68 2.08389 -0.00086 0.00077 -0.00080 -0.00003 2.08386 R69 2.08255 -0.00053 0.00083 -0.00076 0.00007 2.08263 R70 2.08300 -0.00064 0.00067 -0.00019 0.00048 2.08348 R71 2.08517 -0.00070 0.00067 -0.00014 0.00052 2.08569 R72 2.08362 -0.00163 -0.00056 -0.00103 -0.00158 2.08203 R73 2.67066 0.00036 0.00037 -0.00052 -0.00015 2.67051 R74 2.65859 0.00041 0.00070 -0.00127 -0.00057 2.65802 R75 2.07634 -0.00038 0.00152 -0.00183 -0.00031 2.07603 R76 2.64038 0.00056 0.00059 -0.00075 -0.00016 2.64022 R77 2.06799 -0.00041 0.00196 -0.00313 -0.00117 2.06682 R78 2.65084 0.00073 0.00074 -0.00061 0.00012 2.65097 R79 2.06731 -0.00031 0.00183 -0.00272 -0.00089 2.06643 R80 2.64165 0.00040 0.00049 -0.00071 -0.00023 2.64143 R81 2.06799 -0.00033 0.00180 -0.00264 -0.00084 2.06715 R82 2.65224 0.00064 0.00020 0.00020 0.00041 2.65264 R83 2.07095 -0.00023 0.00175 -0.00233 -0.00058 2.07037 A1 1.82435 0.01302 0.01475 -0.01303 0.00204 1.82639 A2 2.71614 -0.00105 -0.01725 0.03617 0.01846 2.73460 A3 1.43614 -0.00714 -0.01337 0.03274 0.01914 1.45528 A4 1.53637 -0.01180 -0.00505 -0.02044 -0.02525 1.51113 A5 1.49168 0.00537 0.00029 0.00900 0.00922 1.50090 A6 2.15144 0.00385 0.01767 -0.05692 -0.03925 2.11220 A7 1.80696 0.01172 0.01234 0.02729 0.03963 1.84659 A8 1.96568 0.02532 0.00058 0.10445 0.10503 2.07071 A9 2.14901 0.00284 0.00066 -0.00128 -0.00062 2.14839 A10 2.19695 -0.00453 -0.00076 -0.00054 -0.00126 2.19569 A11 1.91701 0.00144 0.00129 0.00106 0.00236 1.91936 A12 1.91180 -0.00060 -0.00012 0.00229 0.00215 1.91396 A13 2.24400 0.01558 0.00477 0.01310 0.01778 2.26178 A14 2.12164 -0.01494 -0.00393 -0.01820 -0.02213 2.09951 A15 2.13242 0.00164 0.00308 -0.00763 -0.00476 2.12765 A16 2.22972 -0.00109 -0.00222 0.00606 0.00409 2.23381 A17 1.91997 -0.00054 -0.00060 0.00186 0.00121 1.92117 A18 1.90885 0.00053 -0.00046 0.00524 0.00470 1.91355 A19 2.26605 0.00075 -0.00178 -0.00178 -0.00335 2.26271 A20 2.10828 -0.00128 0.00184 -0.00347 -0.00142 2.10686 A21 2.23521 0.00761 0.00832 0.00777 0.01592 2.25113 A22 2.16453 -0.00583 -0.00782 -0.00625 -0.01422 2.15031 A23 1.88329 -0.00176 -0.00067 -0.00194 -0.00268 1.88062 A24 1.88471 -0.00034 -0.00066 0.00177 0.00108 1.88579 A25 2.22010 0.00512 0.00458 0.00359 0.00808 2.22818 A26 2.17781 -0.00476 -0.00391 -0.00602 -0.01001 2.16780 A27 1.85917 0.00156 -0.00458 0.00037 -0.00439 1.85478 A28 1.91550 0.00302 0.00124 0.00720 0.00847 1.92397 A29 1.92876 -0.00087 0.00324 0.00280 0.00613 1.93489 A30 1.87098 -0.00105 0.00161 -0.00118 0.00053 1.87151 A31 1.94508 0.00136 0.00554 0.00490 0.01041 1.95550 A32 1.94169 -0.00373 -0.00694 -0.01346 -0.02043 1.92126 A33 1.98236 -0.00274 0.00417 -0.01026 -0.00609 1.97627 A34 2.43036 0.00747 -0.00284 0.01473 0.01189 2.44225 A35 1.84989 -0.00452 -0.00179 -0.00334 -0.00513 1.84476 A36 2.12953 -0.00027 0.00272 -0.01145 -0.00871 2.12083 A37 1.87317 0.00102 0.00013 -0.00145 -0.00134 1.87183 A38 2.28029 -0.00073 -0.00280 0.01279 0.01002 2.29031 A39 1.86892 0.00274 0.00088 0.00101 0.00192 1.87084 A40 2.13812 -0.00196 0.00337 -0.01703 -0.01369 2.12442 A41 2.27600 -0.00078 -0.00420 0.01575 0.01152 2.28752 A42 1.92211 0.00301 0.00086 0.01498 0.01572 1.93784 A43 1.90974 -0.00039 -0.00122 0.00794 0.00656 1.91630 A44 1.89466 -0.00180 0.00218 -0.01236 -0.01010 1.88456 A45 1.96240 -0.00082 -0.00134 0.00669 0.00517 1.96757 A46 1.86676 -0.00103 -0.00049 -0.01078 -0.01121 1.85556 A47 1.90661 0.00096 0.00016 -0.00786 -0.00768 1.89893 A48 1.88224 0.00021 0.00083 -0.00475 -0.00397 1.87827 A49 1.97704 0.00093 -0.00068 0.01318 0.01251 1.98954 A50 1.92090 -0.00522 -0.00460 -0.00367 -0.00829 1.91261 A51 1.89427 0.00022 0.00083 -0.00037 0.00045 1.89472 A52 1.89318 0.00130 0.00189 -0.00956 -0.00775 1.88543 A53 1.89445 0.00263 0.00188 0.00418 0.00608 1.90054 A54 1.90529 0.00003 -0.00030 -0.00025 -0.00056 1.90473 A55 1.92894 -0.00084 -0.00041 -0.00012 -0.00054 1.92840 A56 1.94018 0.00019 -0.00077 0.00674 0.00596 1.94614 A57 1.88802 0.00018 0.00123 -0.00723 -0.00600 1.88202 A58 1.90008 0.00004 0.00041 -0.00154 -0.00113 1.89895 A59 1.90038 0.00042 -0.00010 0.00199 0.00188 1.90226 A60 1.88050 0.00081 0.00067 -0.00307 -0.00240 1.87811 A61 1.93229 0.00007 -0.00131 0.00626 0.00493 1.93722 A62 1.97935 -0.00188 -0.00097 0.00388 0.00289 1.98224 A63 1.89602 -0.00027 0.00098 -0.00610 -0.00512 1.89090 A64 1.87565 0.00045 0.00083 -0.00569 -0.00486 1.87079 A65 1.89760 0.00086 -0.00005 0.00379 0.00372 1.90132 A66 2.03423 0.00069 0.00144 0.00354 0.00492 2.03916 A67 2.39639 -0.00064 -0.00277 -0.00171 -0.00422 2.39218 A68 1.85048 -0.00016 0.00065 -0.00171 -0.00118 1.84930 A69 2.13438 -0.00009 0.00281 -0.01254 -0.00969 2.12469 A70 1.86986 0.00031 0.00068 -0.00085 -0.00026 1.86960 A71 2.27856 -0.00015 -0.00337 0.01356 0.01024 2.28880 A72 1.87177 0.00036 0.00066 -0.00241 -0.00184 1.86993 A73 2.13689 -0.00039 0.00360 -0.01414 -0.01050 2.12640 A74 2.27442 0.00006 -0.00432 0.01669 0.01240 2.28682 A75 1.93984 0.00252 0.00017 0.00957 0.00984 1.94969 A76 1.92249 -0.00318 -0.00586 0.00008 -0.00572 1.91677 A77 1.87892 0.00081 0.00610 -0.00455 0.00154 1.88046 A78 1.94062 -0.00264 -0.00447 -0.00141 -0.00583 1.93479 A79 1.87931 -0.00002 0.00254 -0.00482 -0.00228 1.87703 A80 1.90069 0.00274 0.00199 0.00074 0.00268 1.90337 A81 1.87460 0.00039 0.00118 -0.00558 -0.00441 1.87020 A82 1.94018 -0.00201 -0.00281 0.00446 0.00163 1.94181 A83 1.96431 -0.00082 -0.00224 0.00827 0.00602 1.97033 A84 1.89243 0.00055 0.00151 -0.00698 -0.00548 1.88695 A85 1.89167 0.00045 0.00111 -0.00394 -0.00282 1.88885 A86 1.89871 0.00152 0.00144 0.00285 0.00428 1.90300 A87 1.89726 0.00023 0.00051 -0.00149 -0.00098 1.89628 A88 1.93660 -0.00072 -0.00147 0.00305 0.00157 1.93817 A89 1.93109 0.00003 -0.00060 0.00422 0.00362 1.93471 A90 1.90688 0.00007 -0.00008 -0.00079 -0.00088 1.90600 A91 1.88710 0.00011 0.00186 -0.00754 -0.00567 1.88143 A92 1.90411 0.00030 -0.00012 0.00219 0.00206 1.90617 A93 1.88440 0.00097 -0.00021 0.00017 -0.00003 1.88437 A94 1.97338 -0.00087 -0.00056 0.00511 0.00454 1.97791 A95 1.93462 -0.00038 -0.00084 0.00382 0.00296 1.93758 A96 1.87602 -0.00001 0.00076 -0.00655 -0.00579 1.87023 A97 1.89511 -0.00026 0.00097 -0.00618 -0.00521 1.88990 A98 1.89798 0.00057 -0.00000 0.00277 0.00274 1.90072 A99 1.91468 -0.00119 -0.00037 -0.00093 -0.00127 1.91341 A100 2.17296 0.00063 0.00060 -0.00154 -0.00102 2.17194 A101 2.19542 0.00058 -0.00029 0.00225 0.00187 2.19729 A102 2.11399 -0.00106 0.00303 -0.01678 -0.01377 2.10022 A103 1.87974 0.00235 0.00110 0.00217 0.00327 1.88301 A104 2.28942 -0.00128 -0.00418 0.01456 0.01036 2.29978 A105 1.86221 0.00093 0.00064 -0.00103 -0.00039 1.86182 A106 2.12696 -0.00048 0.00353 -0.01560 -0.01206 2.11490 A107 2.29401 -0.00045 -0.00417 0.01662 0.01245 2.30646 A108 1.90807 0.00011 -0.00111 0.00269 0.00158 1.90966 A109 1.88413 0.00034 -0.00062 0.00422 0.00361 1.88774 A110 1.87774 -0.00020 0.00006 0.00045 0.00051 1.87825 A111 1.92394 -0.00070 -0.00043 -0.00216 -0.00258 1.92136 A112 1.92293 0.00154 0.00283 -0.00197 0.00084 1.92377 A113 1.94574 -0.00109 -0.00082 -0.00291 -0.00374 1.94200 A114 1.88470 -0.00013 0.00078 -0.00541 -0.00462 1.88008 A115 1.94552 0.00031 0.00013 0.00544 0.00555 1.95107 A116 1.94473 -0.00010 -0.00169 0.00685 0.00513 1.94986 A117 1.89081 -0.00007 0.00070 -0.00576 -0.00505 1.88576 A118 1.88905 -0.00001 0.00118 -0.00643 -0.00524 1.88381 A119 1.90729 -0.00002 -0.00098 0.00443 0.00340 1.91069 A120 1.89701 0.00026 -0.00017 -0.00070 -0.00087 1.89614 A121 1.93440 -0.00035 -0.00108 0.00461 0.00352 1.93792 A122 1.94992 -0.00051 -0.00122 0.00564 0.00441 1.95433 A123 1.89795 0.00004 0.00095 -0.00453 -0.00358 1.89437 A124 1.88492 0.00010 0.00153 -0.00734 -0.00581 1.87911 A125 1.89836 0.00048 0.00011 0.00172 0.00181 1.90017 A126 1.89972 0.00033 -0.00026 0.00032 0.00006 1.89977 A127 1.94096 -0.00050 -0.00083 0.00293 0.00210 1.94306 A128 1.92484 0.00060 0.00023 0.00411 0.00433 1.92918 A129 1.88803 -0.00000 0.00147 -0.00615 -0.00468 1.88335 A130 1.90604 -0.00024 -0.00010 -0.00131 -0.00141 1.90462 A131 1.90361 -0.00019 -0.00047 -0.00018 -0.00066 1.90296 A132 2.07313 0.00036 0.00032 0.00004 0.00036 2.07349 A133 2.16748 -0.00065 -0.00017 -0.00107 -0.00125 2.16623 A134 2.04125 0.00028 -0.00012 0.00063 0.00050 2.04175 A135 2.07205 0.00026 0.00047 -0.00137 -0.00089 2.07116 A136 2.13099 -0.00052 -0.00024 0.00048 0.00024 2.13123 A137 2.08013 0.00026 -0.00023 0.00086 0.00063 2.08076 A138 2.09823 -0.00028 -0.00033 0.00121 0.00088 2.09911 A139 2.08878 0.00038 0.00031 -0.00093 -0.00063 2.08815 A140 2.09617 -0.00010 0.00003 -0.00029 -0.00026 2.09591 A141 2.09747 0.00012 0.00017 -0.00060 -0.00043 2.09703 A142 2.08582 -0.00003 -0.00022 0.00072 0.00051 2.08632 A143 2.09990 -0.00009 0.00005 -0.00012 -0.00008 2.09982 A144 2.09473 0.00012 0.00007 -0.00015 -0.00007 2.09466 A145 2.09749 -0.00031 -0.00010 0.00006 -0.00005 2.09744 A146 2.09096 0.00019 0.00003 0.00009 0.00012 2.09108 A147 2.12182 0.00020 0.00032 -0.00074 -0.00042 2.12140 A148 2.09339 -0.00027 -0.00043 0.00149 0.00106 2.09446 A149 2.06794 0.00008 0.00011 -0.00077 -0.00066 2.06728 A150 3.26049 0.00588 0.00139 0.01972 0.02118 3.28167 A151 3.13415 -0.00275 -0.01038 0.02179 0.01158 3.14573 D1 -0.53430 -0.00543 -0.00164 -0.01641 -0.01793 -0.55223 D2 -2.61229 -0.00481 0.00024 0.02177 0.02194 -2.59035 D3 2.61474 -0.00268 0.00874 -0.03821 -0.02951 2.58523 D4 0.02916 -0.00017 0.00593 0.11162 0.11741 0.14657 D5 2.80143 -0.00136 -0.00931 0.13403 0.12486 2.92629 D6 0.07376 -0.00074 0.00497 -0.06621 -0.06146 0.01230 D7 2.95786 -0.00054 0.00225 -0.06089 -0.05883 2.89903 D8 -2.05815 -0.00490 0.00038 -0.02596 -0.02537 -2.08352 D9 0.82595 -0.00471 -0.00234 -0.02064 -0.02274 0.80321 D10 1.11950 -0.00522 -0.00674 -0.00124 -0.00800 1.11150 D11 -2.27958 -0.00503 -0.00946 0.00409 -0.00537 -2.28496 D12 1.77816 0.00492 -0.00186 0.02869 0.02716 1.80532 D13 -1.28215 0.00697 0.00899 0.02656 0.03579 -1.24636 D14 -0.99474 0.00519 0.01064 0.01068 0.02138 -0.97336 D15 2.22814 0.00724 0.02149 0.00855 0.03001 2.25815 D16 0.97938 -0.00567 -0.02784 -0.18346 -0.21130 0.76807 D17 -0.57901 0.00411 -0.00736 -0.00936 -0.01678 -0.59578 D18 1.44096 0.00523 -0.00734 -0.00693 -0.01430 1.42665 D19 -2.69447 0.00199 -0.01309 -0.01713 -0.03023 -2.72470 D20 2.32574 0.00293 -0.00003 -0.01363 -0.01376 2.31199 D21 -1.93748 0.00406 -0.00000 -0.01121 -0.01128 -1.94876 D22 0.21028 0.00082 -0.00575 -0.02141 -0.02721 0.18307 D23 -0.45627 0.00150 0.00801 0.00146 0.00945 -0.44682 D24 2.85912 -0.00037 0.01033 -0.00526 0.00504 2.86416 D25 2.88884 0.00329 0.00193 0.00528 0.00723 2.89607 D26 -0.07896 0.00141 0.00425 -0.00144 0.00282 -0.07614 D27 0.23535 0.00030 -0.00481 -0.00488 -0.00967 0.22568 D28 -2.88708 -0.00064 -0.00890 0.00049 -0.00839 -2.89547 D29 -3.11668 -0.00046 0.00168 -0.00892 -0.00726 -3.12394 D30 0.04408 -0.00140 -0.00242 -0.00355 -0.00598 0.03810 D31 -2.81204 -0.00103 -0.00251 0.00174 -0.00078 -2.81283 D32 0.08431 -0.00082 -0.00448 0.00592 0.00142 0.08573 D33 0.44477 -0.00016 -0.01016 0.03129 0.02140 0.46617 D34 -2.94207 0.00005 -0.01213 0.03547 0.02361 -2.91845 D35 -0.05869 -0.00036 0.00296 -0.00840 -0.00547 -0.06415 D36 3.09987 -0.00024 -0.00127 0.00642 0.00498 3.10485 D37 2.97723 0.00113 0.01049 -0.03318 -0.02234 2.95488 D38 -0.14741 0.00125 0.00626 -0.01837 -0.01189 -0.15930 D39 0.20925 0.00141 0.00232 0.00995 0.01236 0.22161 D40 -1.95622 0.00068 0.00426 -0.01398 -0.00974 -1.96597 D41 2.24761 0.00082 0.00349 -0.00179 0.00170 2.24931 D42 -2.80485 0.00123 -0.00639 0.04115 0.03481 -2.77004 D43 1.31286 0.00050 -0.00445 0.01722 0.01271 1.32557 D44 -0.76649 0.00064 -0.00522 0.02940 0.02415 -0.74234 D45 0.73067 -0.00110 0.01078 0.02757 0.03828 0.76894 D46 -1.31902 -0.00486 0.01086 0.01964 0.03043 -1.28859 D47 2.83568 -0.00039 0.01501 0.03405 0.04902 2.88470 D48 -2.35572 -0.00134 0.00214 0.02031 0.02245 -2.33327 D49 1.87778 -0.00509 0.00223 0.01238 0.01461 1.89238 D50 -0.25071 -0.00063 0.00637 0.02679 0.03320 -0.21751 D51 0.18618 -0.00409 -0.01213 -0.02997 -0.04198 0.14420 D52 -3.01273 -0.00557 -0.02002 -0.02855 -0.04832 -3.06105 D53 -3.00186 -0.00392 -0.00491 -0.02368 -0.02858 -3.03043 D54 0.08242 -0.00540 -0.01279 -0.02226 -0.03492 0.04750 D55 -0.07790 0.00127 0.00670 0.01348 0.02024 -0.05766 D56 3.03666 0.00390 0.01402 0.01982 0.03382 3.07048 D57 3.11342 0.00099 -0.00114 0.00721 0.00611 3.11953 D58 -0.05521 0.00363 0.00619 0.01355 0.01969 -0.03552 D59 2.98731 0.00325 0.00454 0.02458 0.02911 3.01642 D60 -0.07865 0.00513 0.01456 0.02242 0.03690 -0.04175 D61 -0.15713 0.00548 0.02312 0.02151 0.04467 -0.11246 D62 3.06010 0.00736 0.03314 0.01936 0.05246 3.11257 D63 0.04617 -0.00298 -0.01103 -0.01447 -0.02546 0.02072 D64 -3.10901 -0.00039 0.00119 -0.00461 -0.00371 -3.11272 D65 -3.09288 -0.00497 -0.02776 -0.01173 -0.03939 -3.13227 D66 0.03512 -0.00238 -0.01554 -0.00187 -0.01764 0.01748 D67 -0.23593 0.00288 -0.01740 0.13225 0.11489 -0.12104 D68 1.92291 -0.00100 -0.02699 0.13719 0.11021 2.03312 D69 -2.29008 0.00100 -0.02435 0.13544 0.11113 -2.17895 D70 2.90254 0.00532 0.00308 0.12889 0.13195 3.03449 D71 -1.22180 0.00145 -0.00651 0.13384 0.12727 -1.09454 D72 0.84839 0.00344 -0.00387 0.13209 0.12819 0.97658 D73 0.10861 0.00017 0.00219 -0.00872 -0.00649 0.10211 D74 2.12107 0.00298 -0.00170 -0.00525 -0.00704 2.11403 D75 -2.03151 0.00170 0.00191 -0.00816 -0.00624 -2.03775 D76 -3.01154 -0.00144 0.00982 0.01977 0.02965 -2.98189 D77 -0.99908 0.00138 0.00593 0.02324 0.02910 -0.96997 D78 1.13153 0.00010 0.00954 0.02033 0.02991 1.16143 D79 -3.13902 -0.00221 0.00958 0.02901 0.03874 -3.10028 D80 -0.01366 -0.00089 0.00616 0.01490 0.02117 0.00751 D81 -0.01610 -0.00088 0.00274 0.00413 0.00683 -0.00927 D82 3.10925 0.00044 -0.00068 -0.00998 -0.01074 3.09852 D83 0.00160 0.00110 -0.00465 -0.02653 -0.03111 -0.02951 D84 3.13458 0.00187 -0.00852 -0.03212 -0.04038 3.09420 D85 -3.12225 -0.00034 0.00141 -0.00308 -0.00185 -3.12410 D86 0.01073 0.00043 -0.00246 -0.00866 -0.01112 -0.00039 D87 0.01516 0.00102 -0.00195 0.00200 0.00008 0.01524 D88 -3.10993 -0.00032 0.00151 0.01638 0.01799 -3.09194 D89 3.12181 0.00120 -0.00192 -0.01869 -0.02074 3.10107 D90 -0.00329 -0.00014 0.00155 -0.00431 -0.00282 -0.00611 D91 -0.00812 -0.00074 0.00037 -0.00732 -0.00697 -0.01509 D92 3.13162 -0.00011 0.00082 -0.00991 -0.00906 3.12256 D93 -3.11583 -0.00116 0.00013 0.01251 0.01251 -3.10332 D94 0.02392 -0.00053 0.00058 0.00991 0.01041 0.03433 D95 0.07149 0.00038 0.00420 0.04904 0.05324 0.12472 D96 2.16459 -0.00020 0.00269 0.05048 0.05317 2.21776 D97 -2.01664 -0.00142 0.00140 0.04962 0.05103 -1.96561 D98 -3.11058 0.00072 0.00434 0.02527 0.02959 -3.08099 D99 -1.01748 0.00014 0.00283 0.02671 0.02953 -0.98795 D100 1.08448 -0.00108 0.00154 0.02585 0.02739 1.11186 D101 1.11915 0.00030 0.00058 -0.00790 -0.00738 1.11177 D102 -1.96541 0.00046 -0.00002 0.00070 0.00061 -1.96480 D103 -0.94453 -0.00194 0.00061 -0.01329 -0.01261 -0.95714 D104 2.25410 -0.00178 0.00001 -0.00469 -0.00462 2.24948 D105 -3.03158 0.00098 -0.00039 -0.00603 -0.00642 -3.03800 D106 0.16704 0.00114 -0.00099 0.00257 0.00157 0.16861 D107 0.00885 0.00111 -0.00030 0.00705 0.00677 0.01562 D108 3.13166 0.00097 0.00441 -0.00981 -0.00537 3.12629 D109 -3.11132 0.00005 -0.00491 0.01344 0.00853 -3.10279 D110 0.01149 -0.00009 -0.00020 -0.00342 -0.00362 0.00787 D111 3.11615 -0.00133 0.00407 -0.02521 -0.02117 3.09497 D112 -1.07035 -0.00033 0.00526 -0.02074 -0.01553 -1.08588 D113 1.05392 -0.00010 0.00389 -0.00886 -0.00505 1.04887 D114 -1.03236 -0.00024 0.00219 0.00044 0.00269 -1.02967 D115 1.06433 0.00076 0.00338 0.00491 0.00833 1.07267 D116 -3.09458 0.00099 0.00201 0.01679 0.01881 -3.07577 D117 1.06047 -0.00021 0.00129 -0.01232 -0.01100 1.04947 D118 -3.12603 0.00079 0.00248 -0.00785 -0.00535 -3.13138 D119 -1.00176 0.00102 0.00111 0.00402 0.00512 -0.99664 D120 -3.12679 0.00192 -0.00277 0.02822 0.02544 -3.10135 D121 -1.05227 0.00165 -0.00170 0.01913 0.01743 -1.03484 D122 1.06008 0.00173 -0.00261 0.02608 0.02346 1.08355 D123 1.01473 -0.00109 -0.00209 -0.00123 -0.00331 1.01141 D124 3.08925 -0.00136 -0.00101 -0.01032 -0.01133 3.07792 D125 -1.08158 -0.00128 -0.00193 -0.00337 -0.00529 -1.08688 D126 -1.05484 0.00007 -0.00076 0.01326 0.01250 -1.04234 D127 1.01969 -0.00020 0.00032 0.00417 0.00449 1.02417 D128 3.13204 -0.00012 -0.00059 0.01111 0.01052 -3.14063 D129 -3.10686 -0.00078 -0.00475 0.02215 0.01738 -3.08948 D130 -1.03580 -0.00057 -0.00391 0.01647 0.01253 -1.02327 D131 1.10267 -0.00075 -0.00566 0.02896 0.02330 1.12596 D132 -1.03328 0.00126 -0.00285 0.02733 0.02449 -1.00878 D133 1.03778 0.00146 -0.00201 0.02165 0.01964 1.05742 D134 -3.10694 0.00129 -0.00375 0.03414 0.03041 -3.07653 D135 1.09500 0.00020 -0.00466 0.02439 0.01973 1.11474 D136 -3.11712 0.00041 -0.00382 0.01870 0.01488 -3.10224 D137 -0.97866 0.00023 -0.00556 0.03120 0.02565 -0.95301 D138 0.00514 -0.00032 0.00296 0.00070 0.00360 0.00875 D139 -3.12140 -0.00317 -0.01041 -0.00986 -0.02063 3.14115 D140 3.11666 0.00262 0.01113 0.00717 0.01849 3.13515 D141 -0.00989 -0.00024 -0.00224 -0.00340 -0.00575 -0.01563 D142 -3.08057 -0.00214 -0.01249 0.02109 0.00859 -3.07198 D143 -1.01296 -0.00237 -0.01154 0.01174 0.00019 -1.01277 D144 1.12197 -0.00247 -0.01330 0.02469 0.01139 1.13336 D145 1.05415 0.00204 -0.00202 0.01515 0.01313 1.06727 D146 3.12176 0.00181 -0.00107 0.00580 0.00473 3.12649 D147 -1.02650 0.00172 -0.00283 0.01875 0.01593 -1.01057 D148 -1.02667 0.00024 -0.00340 0.01806 0.01464 -1.01202 D149 1.04095 0.00002 -0.00245 0.00871 0.00625 1.04720 D150 -3.10731 -0.00008 -0.00421 0.02166 0.01745 -3.08986 D151 3.09641 0.00063 0.00712 -0.02059 -0.01345 3.08296 D152 -1.08945 0.00041 0.00644 -0.02065 -0.01419 -1.10364 D153 1.02668 0.00033 0.00490 -0.01297 -0.00805 1.01863 D154 -1.02839 -0.00025 0.00032 -0.00926 -0.00897 -1.03735 D155 1.06894 -0.00046 -0.00037 -0.00933 -0.00971 1.05923 D156 -3.09812 -0.00055 -0.00191 -0.00164 -0.00357 -3.10168 D157 1.03960 -0.00014 0.00198 -0.01556 -0.01358 1.02602 D158 3.13693 -0.00036 0.00130 -0.01562 -0.01433 3.12260 D159 -1.03013 -0.00044 -0.00024 -0.00794 -0.00818 -1.03831 D160 3.10810 0.00146 0.00501 -0.01514 -0.01014 3.09796 D161 -1.10196 0.00157 0.00547 -0.02008 -0.01463 -1.11658 D162 1.03443 0.00141 0.00444 -0.00994 -0.00549 1.02893 D163 1.01516 -0.00196 -0.00010 -0.02133 -0.02141 0.99374 D164 3.08829 -0.00185 0.00037 -0.02627 -0.02590 3.06239 D165 -1.05851 -0.00202 -0.00066 -0.01612 -0.01677 -1.07528 D166 -1.09095 -0.00034 0.00264 -0.01723 -0.01460 -1.10555 D167 0.98219 -0.00023 0.00310 -0.02217 -0.01909 0.96310 D168 3.11857 -0.00040 0.00207 -0.01202 -0.00995 3.10861 D169 -0.00155 0.00019 0.00127 0.00970 0.01099 0.00944 D170 -3.14105 -0.00052 0.00075 0.01270 0.01345 -3.12760 D171 3.13025 0.00106 -0.00300 0.00313 0.00009 3.13034 D172 -0.00925 0.00035 -0.00352 0.00612 0.00255 -0.00670 D173 -3.14039 -0.00022 -0.00076 0.00080 0.00004 -3.14035 D174 -1.06542 -0.00020 0.00066 -0.00646 -0.00581 -1.07123 D175 1.07044 -0.00007 -0.00170 0.00804 0.00634 1.07678 D176 1.07433 -0.00029 0.00091 -0.00471 -0.00379 1.07054 D177 -3.13388 -0.00027 0.00234 -0.01197 -0.00964 3.13966 D178 -0.99802 -0.00014 -0.00003 0.00253 0.00251 -0.99551 D179 -1.08034 0.00051 0.00031 0.00180 0.00212 -1.07822 D180 0.99463 0.00053 0.00174 -0.00546 -0.00373 0.99090 D181 3.13049 0.00066 -0.00063 0.00904 0.00842 3.13892 D182 -3.13970 -0.00017 -0.00024 0.00227 0.00202 -3.13767 D183 -1.05486 -0.00017 0.00017 -0.00096 -0.00080 -1.05566 D184 1.06531 -0.00015 -0.00128 0.00836 0.00708 1.07240 D185 -1.05662 -0.00023 -0.00220 0.00683 0.00463 -1.05199 D186 1.02821 -0.00023 -0.00179 0.00360 0.00181 1.03002 D187 -3.13480 -0.00021 -0.00324 0.01292 0.00969 -3.12511 D188 1.08472 0.00049 0.00054 0.00079 0.00133 1.08605 D189 -3.11362 0.00049 0.00095 -0.00244 -0.00149 -3.11512 D190 -0.99345 0.00051 -0.00050 0.00688 0.00639 -0.98706 D191 -3.13362 0.00038 0.00009 0.00290 0.00299 -3.13062 D192 -1.05530 0.00028 0.00122 -0.00269 -0.00147 -1.05677 D193 1.05889 0.00010 0.00024 0.00182 0.00206 1.06095 D194 1.07092 -0.00051 -0.00022 0.00051 0.00029 1.07121 D195 -3.13395 -0.00062 0.00092 -0.00509 -0.00417 -3.13812 D196 -1.01976 -0.00079 -0.00007 -0.00057 -0.00064 -1.02040 D197 -1.07101 0.00005 -0.00109 0.00666 0.00556 -1.06544 D198 1.00731 -0.00005 0.00004 0.00106 0.00110 1.00841 D199 3.12150 -0.00022 -0.00095 0.00558 0.00463 3.12613 D200 0.02678 0.00025 -0.00181 0.01379 0.01198 0.03876 D201 -3.10848 0.00031 -0.00242 0.01817 0.01576 -3.09272 D202 3.11545 0.00008 -0.00126 0.00576 0.00450 3.11995 D203 -0.01981 0.00013 -0.00186 0.01014 0.00828 -0.01153 D204 3.10505 -0.00027 0.00256 -0.01907 -0.01650 3.08855 D205 -0.02834 -0.00028 0.00221 -0.01614 -0.01393 -0.04227 D206 0.01954 -0.00012 0.00196 -0.01060 -0.00865 0.01089 D207 -3.11385 -0.00013 0.00160 -0.00768 -0.00607 -3.11993 D208 -3.13911 -0.00005 0.00069 -0.00418 -0.00349 3.14058 D209 0.00518 -0.00003 0.00055 -0.00295 -0.00241 0.00278 D210 0.00884 0.00001 0.00008 0.00023 0.00031 0.00915 D211 -3.13004 0.00002 -0.00006 0.00146 0.00139 -3.12865 D212 -3.13354 -0.00012 0.00086 -0.00592 -0.00506 -3.13859 D213 0.01039 -0.00009 0.00075 -0.00415 -0.00340 0.00699 D214 0.01076 -0.00010 0.00072 -0.00470 -0.00398 0.00678 D215 -3.12850 -0.00007 0.00061 -0.00293 -0.00232 -3.13082 D216 3.12978 0.00005 -0.00044 0.00155 0.00111 3.13089 D217 -0.01060 0.00009 -0.00066 0.00367 0.00301 -0.00759 D218 -0.00948 0.00008 -0.00055 0.00332 0.00278 -0.00670 D219 3.13333 0.00012 -0.00077 0.00544 0.00467 3.13801 D220 -0.00481 0.00001 -0.00074 0.00395 0.00321 -0.00160 D221 3.12870 0.00002 -0.00039 0.00108 0.00069 3.12938 D222 3.13800 0.00006 -0.00096 0.00607 0.00511 -3.14008 D223 -0.01168 0.00007 -0.00062 0.00319 0.00258 -0.00910 Item Value Threshold Converged? Maximum Force 0.025320 0.000450 NO RMS Force 0.002808 0.000300 NO Maximum Displacement 0.787858 0.001800 NO RMS Displacement 0.136452 0.001200 NO Predicted change in Energy=-8.114153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.704419 -0.687062 0.076697 2 16 0 -1.758687 0.321919 -1.671328 3 16 0 -4.653376 -0.373503 -0.061438 4 16 0 -3.847779 0.600301 1.530023 5 16 0 -2.012772 -0.266973 1.846098 6 7 0 1.768635 -0.155468 1.185244 7 7 0 0.929707 -1.667788 2.515308 8 7 0 1.741621 -0.487354 -1.298467 9 7 0 0.622323 -2.045897 -2.330212 10 7 0 1.223703 1.815738 -0.387649 11 7 0 -0.235430 3.426498 -0.143829 12 5 0 2.121507 0.535411 -0.176461 13 6 0 0.705833 -1.003347 1.339490 14 6 0 2.593996 -0.220412 2.302360 15 1 0 3.486477 0.390258 2.384052 16 6 0 2.067933 -1.151059 3.137606 17 1 0 2.404631 -1.513999 4.100814 18 6 0 0.252052 -2.884911 3.068783 19 6 0 -0.603701 -3.573226 1.998069 20 1 0 -1.034677 -4.482352 2.448964 21 1 0 -1.423324 -2.951395 1.613674 22 1 0 0.037210 -3.881449 1.153991 23 6 0 -0.554277 -2.507376 4.321166 24 1 0 -1.013996 -3.416813 4.742835 25 1 0 0.108269 -2.074937 5.091674 26 1 0 -1.349041 -1.784841 4.086208 27 6 0 1.344177 -3.897754 3.467550 28 1 0 0.838794 -4.810335 3.822755 29 1 0 1.972160 -4.163860 2.600292 30 1 0 1.993035 -3.546639 4.283972 31 6 0 0.572023 -1.186486 -1.269920 32 6 0 2.493525 -0.861432 -2.403867 33 1 0 3.453844 -0.406005 -2.621425 34 6 0 1.801662 -1.838776 -3.046081 35 1 0 2.030777 -2.399311 -3.944254 36 6 0 -0.370912 -3.079724 -2.772322 37 6 0 -1.512241 -3.239677 -1.759782 38 1 0 -2.153636 -4.061403 -2.119750 39 1 0 -1.127838 -3.515826 -0.764914 40 1 0 -2.131998 -2.334736 -1.666669 41 6 0 -0.919221 -2.715394 -4.162485 42 1 0 -1.599987 -3.517229 -4.494358 43 1 0 -1.468574 -1.763660 -4.133244 44 1 0 -0.100882 -2.640265 -4.900573 45 6 0 0.365093 -4.430825 -2.860032 46 1 0 -0.371113 -5.201391 -3.140685 47 1 0 1.158329 -4.446342 -3.623136 48 1 0 0.801560 -4.707801 -1.884903 49 6 0 0.355325 2.379435 0.453080 50 1 0 0.144153 2.014814 1.452761 51 6 0 1.179886 2.522217 -1.575260 52 1 0 1.801232 2.223146 -2.414890 53 6 0 0.265333 3.524737 -1.433048 54 1 0 -0.083179 4.293126 -2.113220 55 6 0 -1.305837 4.313488 0.413512 56 6 0 -1.537612 3.967482 1.885782 57 1 0 -2.327856 4.632840 2.265940 58 1 0 -1.877260 2.926529 2.012880 59 1 0 -0.631014 4.135384 2.492406 60 6 0 -0.837484 5.769541 0.281521 61 1 0 -1.617912 6.429163 0.693189 62 1 0 0.096085 5.937548 0.843870 63 1 0 -0.676866 6.057360 -0.770116 64 6 0 -2.584542 4.064308 -0.397694 65 1 0 -3.384626 4.716816 -0.010828 66 1 0 -2.436428 4.305039 -1.464587 67 1 0 -2.900858 3.012814 -0.307202 68 6 0 3.692549 0.941480 -0.228696 69 6 0 4.662855 -0.085084 -0.187048 70 1 0 4.324007 -1.129699 -0.157829 71 6 0 6.032900 0.188230 -0.170004 72 1 0 6.757933 -0.629956 -0.136690 73 6 0 6.475157 1.519354 -0.191245 74 1 0 7.545558 1.742722 -0.180976 75 6 0 5.538363 2.556344 -0.220723 76 1 0 5.874410 3.597315 -0.227293 77 6 0 4.165053 2.266270 -0.238190 78 1 0 3.455466 3.100942 -0.249454 79 16 0 -3.842257 0.480793 -1.726253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0858568 0.0710210 0.0607945 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7363.7396836602 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186744 LenP2D= 358161. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 108 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.35D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999506 -0.023498 -0.002673 0.020701 Ang= -3.60 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 75510867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 969. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 2341 1476. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2864 668. Error on total polarization charges = 0.02430 SCF Done: E(RMN15L) = -4904.30357193 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186744 LenP2D= 358161. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.002963034 -0.006720910 0.001505669 2 16 -0.003392280 0.000603949 0.000561787 3 16 0.003984610 -0.001889231 0.008438940 4 16 0.001603864 0.002423309 -0.007720909 5 16 0.000469220 0.002610043 0.002417084 6 7 -0.000492169 0.000163101 -0.004146002 7 7 -0.001803927 -0.000861915 -0.001723064 8 7 0.000199355 0.000478120 -0.001574271 9 7 -0.001927646 -0.003590417 -0.002471404 10 7 0.000560302 -0.001635314 0.000723159 11 7 -0.000923219 0.000799520 -0.000681622 12 5 -0.000125639 0.002226280 0.000769354 13 6 0.000961812 -0.001190151 0.001431227 14 6 0.000341486 -0.001264204 -0.001113336 15 1 -0.000556764 0.001028804 0.000399486 16 6 0.001172390 -0.000319876 0.000183236 17 1 0.000041418 0.000850674 -0.000777114 18 6 -0.000165883 -0.000079307 0.000588486 19 6 -0.000782994 -0.001012189 0.000177055 20 1 0.000113576 0.000269121 -0.000548617 21 1 -0.000707361 0.001587481 -0.000665524 22 1 0.000167003 0.000068039 -0.000679388 23 6 -0.002175161 -0.000525878 0.000052394 24 1 0.000614478 0.000275017 -0.000359631 25 1 0.000774163 -0.000648036 -0.000291921 26 1 0.000816445 0.000185247 0.000674610 27 6 0.001411252 0.000640994 0.003874738 28 1 0.000776156 -0.000002780 -0.000225094 29 1 -0.000754949 0.000430715 -0.000731066 30 1 -0.000707125 -0.001024545 -0.000302715 31 6 -0.002338007 0.001671251 0.002337795 32 6 -0.000758403 0.000742273 0.000070023 33 1 0.000946184 -0.000449676 0.000039292 34 6 -0.000646325 -0.000627061 -0.000824586 35 1 0.000951361 0.000107382 0.000268203 36 6 -0.000257808 0.002821119 0.003467290 37 6 -0.002008795 -0.002358232 -0.000536418 38 1 0.000411215 0.000530132 0.000179957 39 1 0.000660136 -0.000561682 -0.001281186 40 1 0.001718409 0.000244926 0.000988012 41 6 0.001132791 0.001075806 -0.000491607 42 1 -0.000532156 0.000788975 -0.000810646 43 1 -0.001170659 0.000362632 -0.000936992 44 1 -0.001697759 -0.000465430 0.000008134 45 6 0.000478522 -0.001000797 0.003684995 46 1 0.000067335 0.000632488 0.000404866 47 1 -0.000323935 0.000848385 -0.001724795 48 1 -0.000231152 0.000061338 -0.001054793 49 6 -0.000426522 -0.000448905 0.000286083 50 1 -0.000610940 0.000578212 0.000036252 51 6 0.000238314 -0.001233302 0.002145817 52 1 0.000422254 -0.000222900 -0.001440970 53 6 -0.001229123 0.001144213 -0.000134376 54 1 0.001388085 -0.000269245 -0.000284793 55 6 0.000931808 0.000385720 0.000725884 56 6 -0.001924450 0.001327554 0.000250383 57 1 0.000367445 0.000003042 0.000337333 58 1 0.000373629 -0.000488416 -0.000078145 59 1 0.000644462 -0.000965509 0.000042004 60 6 -0.000455982 0.000836484 -0.002101847 61 1 0.000398163 0.000111717 0.000501533 62 1 0.000023793 -0.000921857 0.000397009 63 1 -0.000368251 0.000048776 0.000803961 64 6 -0.001326904 -0.001863848 -0.001263052 65 1 0.000453959 0.000261152 0.000464403 66 1 0.000033050 0.000494475 0.000928681 67 1 0.000217208 0.000419638 -0.000414786 68 6 0.000224002 -0.000559890 0.001367162 69 6 -0.000071243 -0.000335680 0.001349672 70 1 0.000091329 0.000166579 -0.000187300 71 6 0.000107144 0.000131177 -0.000163860 72 1 0.000015990 -0.000147313 0.000039205 73 6 0.000541459 0.000535907 0.000067817 74 1 -0.000111162 0.000093813 -0.000073117 75 6 0.000050609 0.000228391 -0.000737978 76 1 0.000060165 -0.000061094 0.000010931 77 6 -0.000415741 0.000456527 -0.000404809 78 1 0.000170642 -0.000049238 0.000216632 79 16 0.001330405 0.002044332 -0.004258819 ------------------------------------------------------------------- Cartesian Forces: Max 0.008438940 RMS 0.001457449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030131231 RMS 0.002578730 Search for a local minimum. Step number 13 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -2.07D-03 DEPred=-8.11D-03 R= 2.55D-01 Trust test= 2.55D-01 RLast= 5.16D-01 DXMaxT set to 1.78D-01 ITU= 0 0 0 -1 1 -1 0 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00043 0.00230 0.00235 0.00307 0.00333 Eigenvalues --- 0.00339 0.00399 0.00409 0.00448 0.00461 Eigenvalues --- 0.00469 0.00524 0.00533 0.00593 0.00616 Eigenvalues --- 0.01162 0.01252 0.01358 0.01377 0.01508 Eigenvalues --- 0.01527 0.01697 0.01999 0.02130 0.02171 Eigenvalues --- 0.02214 0.02222 0.02245 0.02255 0.02270 Eigenvalues --- 0.02277 0.02282 0.02297 0.02328 0.02478 Eigenvalues --- 0.02506 0.02525 0.02580 0.02593 0.02602 Eigenvalues --- 0.02606 0.02629 0.03052 0.03292 0.03449 Eigenvalues --- 0.04044 0.04535 0.04582 0.04695 0.04966 Eigenvalues --- 0.05020 0.05223 0.05311 0.05335 0.05369 Eigenvalues --- 0.05391 0.05408 0.05462 0.05491 0.05525 Eigenvalues --- 0.05557 0.05585 0.05653 0.05665 0.05763 Eigenvalues --- 0.05786 0.05827 0.05841 0.05857 0.05874 Eigenvalues --- 0.05906 0.05936 0.05965 0.06034 0.06052 Eigenvalues --- 0.06397 0.07018 0.08873 0.09527 0.12130 Eigenvalues --- 0.12760 0.13285 0.14767 0.14832 0.15006 Eigenvalues --- 0.15236 0.15340 0.15369 0.15529 0.15931 Eigenvalues --- 0.15986 0.15990 0.15995 0.15996 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16033 Eigenvalues --- 0.16314 0.16469 0.16589 0.17150 0.18223 Eigenvalues --- 0.19664 0.20404 0.20996 0.21991 0.22000 Eigenvalues --- 0.22318 0.22802 0.22856 0.23039 0.23315 Eigenvalues --- 0.23488 0.23548 0.23631 0.24295 0.24554 Eigenvalues --- 0.24865 0.24944 0.24955 0.26010 0.26308 Eigenvalues --- 0.26556 0.27668 0.28976 0.29098 0.29168 Eigenvalues --- 0.29363 0.29453 0.29974 0.30081 0.30123 Eigenvalues --- 0.30251 0.31011 0.31239 0.31749 0.32552 Eigenvalues --- 0.32941 0.33060 0.36437 0.40615 0.42091 Eigenvalues --- 0.42418 0.44238 0.44362 0.44508 0.46592 Eigenvalues --- 0.46646 0.46920 0.47995 0.48269 0.49247 Eigenvalues --- 0.49514 0.50450 0.50666 0.51257 0.51265 Eigenvalues --- 0.51272 0.51283 0.51308 0.51324 0.51333 Eigenvalues --- 0.51337 0.51344 0.51354 0.51374 0.51382 Eigenvalues --- 0.51390 0.51397 0.51403 0.51406 0.51437 Eigenvalues --- 0.51447 0.51456 0.51467 0.51469 0.51473 Eigenvalues --- 0.51490 0.51505 0.51520 0.51536 0.53511 Eigenvalues --- 0.53956 0.55090 0.56044 0.56462 0.57129 Eigenvalues --- 0.57586 0.57606 0.57622 0.57636 0.57653 Eigenvalues --- 0.57671 0.57697 0.57722 0.57734 0.57747 Eigenvalues --- 0.57817 0.58130 0.73260 1.60343 4.06769 Eigenvalues --- 2105.59905 RFO step: Lambda=-5.27673429D-03 EMin= 4.29420941D-04 Quartic linear search produced a step of -0.37901. Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size scaled by 0.818 Iteration 1 RMS(Cart)= 0.13907025 RMS(Int)= 0.00455930 Iteration 2 RMS(Cart)= 0.00907334 RMS(Int)= 0.00023646 Iteration 3 RMS(Cart)= 0.00009041 RMS(Int)= 0.00023119 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00023119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30307 0.00052 -0.01317 0.02300 0.00982 4.31289 R2 4.23359 -0.00530 -0.00433 -0.01077 -0.01510 4.21849 R3 3.62684 -0.00083 -0.00249 -0.01214 -0.01447 3.61238 R4 3.63108 -0.00568 0.00360 -0.03095 -0.02684 3.60424 R5 3.95017 -0.00192 -0.00387 0.03670 0.03283 3.98300 R6 3.84039 0.00455 -0.00524 0.04102 0.03578 3.87617 R7 3.88168 -0.00409 -0.00742 0.01805 0.01062 3.89231 R8 2.96155 -0.00297 -0.00208 -0.00693 -0.00949 2.95206 R9 2.58571 0.00080 -0.00252 0.00159 -0.00118 2.58452 R10 2.62759 -0.00046 -0.00060 0.00373 0.00309 2.63069 R11 2.58703 -0.00031 -0.00086 0.00114 0.00029 2.58731 R12 2.63874 0.00092 0.00002 0.00092 0.00100 2.63974 R13 2.83266 0.00154 0.00084 -0.00274 -0.00191 2.83076 R14 2.95744 0.00019 0.00072 -0.01084 -0.01046 2.94698 R15 2.57555 0.00065 -0.00038 -0.00432 -0.00462 2.57093 R16 2.62339 0.00021 -0.00093 0.00270 0.00166 2.62505 R17 2.58094 -0.00250 0.00197 -0.00329 -0.00127 2.57967 R18 2.63629 0.00061 -0.00033 0.00187 0.00166 2.63795 R19 2.83508 -0.00140 0.00267 -0.00720 -0.00453 2.83054 R20 2.98187 0.00005 -0.00231 -0.00474 -0.00705 2.97482 R21 2.52026 0.00112 -0.00141 -0.00162 -0.00292 2.51733 R22 2.61265 0.00012 -0.00083 0.00331 0.00258 2.61523 R23 2.53648 -0.00043 -0.00152 -0.00659 -0.00816 2.52832 R24 2.62019 0.00101 0.00049 0.00371 0.00407 2.62426 R25 2.83027 0.00035 -0.00007 -0.00522 -0.00530 2.82498 R26 3.06800 0.00044 0.00024 -0.00289 -0.00264 3.06535 R27 2.04938 0.00042 0.00057 -0.01216 -0.01159 2.03779 R28 2.56369 0.00014 0.00110 -0.00390 -0.00276 2.56092 R29 2.04655 0.00008 0.00031 -0.01110 -0.01078 2.03577 R30 2.89845 -0.00139 0.00156 -0.00625 -0.00469 2.89376 R31 2.90377 -0.00017 0.00063 -0.00366 -0.00302 2.90074 R32 2.91386 0.00226 0.00111 -0.00317 -0.00205 2.91181 R33 2.08347 -0.00060 -0.00028 -0.00800 -0.00828 2.07519 R34 2.07545 -0.00024 0.00050 -0.01146 -0.01095 2.06449 R35 2.08576 0.00015 -0.00014 -0.00719 -0.00733 2.07843 R36 2.08404 -0.00061 -0.00017 -0.00844 -0.00861 2.07543 R37 2.08697 -0.00073 -0.00006 -0.00907 -0.00913 2.07784 R38 2.07776 -0.00098 0.00024 -0.01049 -0.01025 2.06752 R39 2.08246 -0.00046 -0.00017 -0.00832 -0.00848 2.07398 R40 2.08497 -0.00078 -0.00004 -0.00923 -0.00927 2.07570 R41 2.07942 -0.00087 -0.00051 -0.00676 -0.00727 2.07215 R42 2.05012 0.00031 0.00048 -0.01172 -0.01124 2.03888 R43 2.56775 0.00070 0.00035 -0.00249 -0.00211 2.56563 R44 2.04703 0.00079 0.00037 -0.01073 -0.01036 2.03667 R45 2.89902 -0.00061 0.00160 -0.00381 -0.00221 2.89682 R46 2.90670 -0.00084 0.00202 -0.00698 -0.00496 2.90174 R47 2.91219 0.00110 -0.00050 0.00089 0.00040 2.91258 R48 2.08402 -0.00034 -0.00029 -0.00764 -0.00794 2.07608 R49 2.08195 -0.00136 0.00064 -0.01094 -0.01030 2.07165 R50 2.08015 -0.00188 -0.00007 -0.01209 -0.01215 2.06800 R51 2.08429 -0.00108 0.00000 -0.00952 -0.00952 2.07477 R52 2.07736 0.00139 -0.00054 -0.00732 -0.00787 2.06949 R53 2.08735 -0.00168 0.00009 -0.01042 -0.01033 2.07703 R54 2.08259 -0.00032 -0.00028 -0.00771 -0.00799 2.07460 R55 2.08024 0.00012 -0.00033 -0.00671 -0.00704 2.07319 R56 2.08564 -0.00048 -0.00002 -0.00911 -0.00913 2.07651 R57 2.05007 0.00064 0.00072 -0.01250 -0.01178 2.03829 R58 2.05320 0.00046 0.00058 -0.01228 -0.01170 2.04150 R59 2.57840 0.00121 0.00115 0.00267 0.00379 2.58219 R60 2.04799 0.00043 0.00051 -0.01176 -0.01125 2.03675 R61 2.89135 0.00063 0.00023 -0.00241 -0.00218 2.88917 R62 2.90112 0.00038 0.00090 -0.00260 -0.00170 2.89942 R63 2.90012 0.00080 -0.00011 0.00176 0.00165 2.90177 R64 2.08016 -0.00048 -0.00019 -0.00830 -0.00849 2.07168 R65 2.08307 0.00010 0.00025 -0.00543 -0.00518 2.07790 R66 2.08565 -0.00085 -0.00002 -0.00970 -0.00971 2.07593 R67 2.08182 -0.00059 -0.00018 -0.00837 -0.00855 2.07328 R68 2.08386 -0.00087 0.00001 -0.00964 -0.00963 2.07423 R69 2.08263 -0.00074 -0.00003 -0.00909 -0.00912 2.07350 R70 2.08348 -0.00065 -0.00018 -0.00894 -0.00912 2.07436 R71 2.08569 -0.00071 -0.00020 -0.00922 -0.00942 2.07627 R72 2.08203 -0.00055 0.00060 -0.00317 -0.00257 2.07946 R73 2.67051 0.00077 0.00006 0.00021 0.00026 2.67078 R74 2.65802 0.00082 0.00022 -0.00098 -0.00077 2.65725 R75 2.07603 -0.00024 0.00012 -0.01194 -0.01183 2.06420 R76 2.64022 0.00063 0.00006 -0.00060 -0.00054 2.63968 R77 2.06682 -0.00001 0.00045 -0.01276 -0.01231 2.05451 R78 2.65097 0.00057 -0.00005 -0.00194 -0.00198 2.64898 R79 2.06643 0.00002 0.00034 -0.01223 -0.01189 2.05453 R80 2.64143 0.00046 0.00009 -0.00028 -0.00019 2.64124 R81 2.06715 -0.00004 0.00032 -0.01223 -0.01191 2.05524 R82 2.65264 0.00051 -0.00015 0.00080 0.00065 2.65329 R83 2.07037 -0.00025 0.00022 -0.01223 -0.01201 2.05836 A1 1.82639 -0.00079 -0.00077 -0.02187 -0.02248 1.80391 A2 2.73460 -0.00508 -0.00700 0.03278 0.02589 2.76050 A3 1.45528 -0.00282 -0.00725 0.00159 -0.00571 1.44957 A4 1.51113 0.00315 0.00957 -0.01345 -0.00349 1.50763 A5 1.50090 0.00045 -0.00349 0.02788 0.02424 1.52514 A6 2.11220 0.01232 0.01487 -0.01509 -0.00022 2.11198 A7 1.84659 -0.02584 -0.01502 -0.05723 -0.07225 1.77434 A8 2.07071 -0.03013 -0.03981 -0.02877 -0.06858 2.00213 A9 2.14839 -0.00065 0.00024 0.01101 0.00961 2.15800 A10 2.19569 0.00070 0.00048 -0.01710 -0.01583 2.17986 A11 1.91936 -0.00007 -0.00089 -0.00085 -0.00157 1.91779 A12 1.91396 -0.00047 -0.00082 -0.00176 -0.00259 1.91137 A13 2.26178 -0.00306 -0.00674 0.02073 0.01404 2.27581 A14 2.09951 0.00345 0.00839 -0.02000 -0.01158 2.08793 A15 2.12765 -0.00070 0.00180 -0.00234 -0.00181 2.12585 A16 2.23381 0.00175 -0.00155 0.00028 -0.00057 2.23323 A17 1.92117 -0.00104 -0.00046 0.00138 0.00122 1.92239 A18 1.91355 -0.00068 -0.00178 0.00003 -0.00166 1.91189 A19 2.26271 0.00054 0.00127 0.01572 0.01694 2.27965 A20 2.10686 0.00014 0.00054 -0.01570 -0.01521 2.09165 A21 2.25113 -0.00350 -0.00603 -0.03179 -0.03853 2.21259 A22 2.15031 0.00362 0.00539 0.03477 0.03939 2.18970 A23 1.88062 -0.00011 0.00101 -0.00060 0.00018 1.88080 A24 1.88579 -0.00078 -0.00041 0.00011 -0.00032 1.88547 A25 2.22818 -0.00148 -0.00306 -0.01217 -0.01523 2.21295 A26 2.16780 0.00227 0.00379 0.01240 0.01619 2.18399 A27 1.85478 0.00087 0.00167 0.04096 0.04178 1.89656 A28 1.92397 -0.00305 -0.00321 -0.01192 -0.01486 1.90911 A29 1.93489 0.00026 -0.00232 -0.01962 -0.02132 1.91357 A30 1.87151 0.00019 -0.00020 -0.01322 -0.01326 1.85824 A31 1.95550 -0.00083 -0.00395 -0.02810 -0.03120 1.92429 A32 1.92126 0.00241 0.00774 0.03173 0.03919 1.96045 A33 1.97627 0.00041 0.00231 -0.03180 -0.02987 1.94640 A34 2.44225 -0.00074 -0.00451 0.02700 0.02274 2.46499 A35 1.84476 0.00034 0.00194 0.00017 0.00206 1.84682 A36 2.12083 0.00111 0.00330 0.00011 0.00344 2.12427 A37 1.87183 0.00005 0.00051 -0.00092 -0.00052 1.87130 A38 2.29031 -0.00116 -0.00380 0.00059 -0.00316 2.28714 A39 1.87084 0.00021 -0.00073 0.00290 0.00217 1.87300 A40 2.12442 0.00100 0.00519 -0.00888 -0.00368 2.12075 A41 2.28752 -0.00119 -0.00437 0.00590 0.00155 2.28907 A42 1.93784 -0.00180 -0.00596 0.00870 0.00280 1.94064 A43 1.91630 0.00111 -0.00248 0.00724 0.00481 1.92111 A44 1.88456 0.00060 0.00383 -0.01726 -0.01346 1.87110 A45 1.96757 -0.00057 -0.00196 -0.00122 -0.00313 1.96444 A46 1.85556 0.00131 0.00425 0.00213 0.00636 1.86192 A47 1.89893 -0.00059 0.00291 -0.00090 0.00200 1.90093 A48 1.87827 0.00040 0.00150 0.00069 0.00221 1.88048 A49 1.98954 -0.00282 -0.00474 -0.00522 -0.00997 1.97957 A50 1.91261 0.00029 0.00314 -0.00535 -0.00221 1.91040 A51 1.89472 0.00098 -0.00017 0.00447 0.00430 1.89902 A52 1.88543 0.00034 0.00294 -0.00083 0.00214 1.88757 A53 1.90054 0.00096 -0.00231 0.00641 0.00407 1.90461 A54 1.90473 -0.00030 0.00021 0.00011 0.00032 1.90505 A55 1.92840 -0.00086 0.00020 -0.00609 -0.00589 1.92251 A56 1.94614 -0.00032 -0.00226 0.00067 -0.00159 1.94456 A57 1.88202 0.00056 0.00227 -0.00087 0.00141 1.88343 A58 1.89895 0.00042 0.00043 0.00205 0.00248 1.90143 A59 1.90226 0.00055 -0.00071 0.00418 0.00347 1.90572 A60 1.87811 0.00086 0.00091 0.00567 0.00659 1.88469 A61 1.93722 -0.00048 -0.00187 0.00126 -0.00063 1.93659 A62 1.98224 -0.00118 -0.00110 -0.01323 -0.01433 1.96790 A63 1.89090 0.00003 0.00194 -0.00082 0.00112 1.89201 A64 1.87079 0.00020 0.00184 0.00305 0.00492 1.87571 A65 1.90132 0.00064 -0.00141 0.00455 0.00311 1.90443 A66 2.03916 0.00081 -0.00187 -0.00418 -0.00663 2.03253 A67 2.39218 -0.00256 0.00160 0.00075 0.00247 2.39465 A68 1.84930 0.00166 0.00045 0.00087 0.00123 1.85053 A69 2.12469 0.00116 0.00367 -0.00186 0.00189 2.12658 A70 1.86960 -0.00027 0.00010 -0.00167 -0.00170 1.86790 A71 2.28880 -0.00088 -0.00388 0.00358 -0.00022 2.28858 A72 1.86993 0.00033 0.00070 0.00029 0.00106 1.87099 A73 2.12640 0.00030 0.00398 -0.00877 -0.00483 2.12157 A74 2.28682 -0.00063 -0.00470 0.00853 0.00379 2.29061 A75 1.94969 0.00242 -0.00373 0.01598 0.01226 1.96194 A76 1.91677 -0.00175 0.00217 -0.00906 -0.00685 1.90992 A77 1.88046 -0.00130 -0.00058 -0.01365 -0.01423 1.86623 A78 1.93479 -0.00200 0.00221 -0.01019 -0.00801 1.92678 A79 1.87703 -0.00020 0.00086 0.00483 0.00573 1.88277 A80 1.90337 0.00294 -0.00102 0.01243 0.01139 1.91476 A81 1.87020 -0.00015 0.00167 -0.00090 0.00077 1.87096 A82 1.94181 -0.00051 -0.00062 -0.00288 -0.00350 1.93831 A83 1.97033 -0.00079 -0.00228 0.00013 -0.00215 1.96817 A84 1.88695 0.00039 0.00208 -0.00082 0.00126 1.88821 A85 1.88885 0.00061 0.00107 0.00269 0.00375 1.89260 A86 1.90300 0.00051 -0.00162 0.00185 0.00023 1.90322 A87 1.89628 0.00014 0.00037 -0.00065 -0.00029 1.89600 A88 1.93817 -0.00129 -0.00059 -0.00230 -0.00289 1.93528 A89 1.93471 0.00095 -0.00137 0.00321 0.00184 1.93655 A90 1.90600 0.00017 0.00033 -0.00099 -0.00066 1.90534 A91 1.88143 0.00001 0.00215 -0.00094 0.00121 1.88264 A92 1.90617 0.00005 -0.00078 0.00164 0.00086 1.90703 A93 1.88437 0.00165 0.00001 0.01191 0.01196 1.89634 A94 1.97791 -0.00249 -0.00172 -0.01371 -0.01546 1.96245 A95 1.93758 -0.00111 -0.00112 -0.00473 -0.00591 1.93166 A96 1.87023 0.00089 0.00219 0.00552 0.00777 1.87801 A97 1.88990 0.00009 0.00198 -0.00059 0.00139 1.89129 A98 1.90072 0.00114 -0.00104 0.00251 0.00135 1.90207 A99 1.91341 0.00081 0.00048 0.00321 0.00382 1.91722 A100 2.17194 -0.00010 0.00039 -0.00098 -0.00077 2.17117 A101 2.19729 -0.00069 -0.00071 -0.00163 -0.00254 2.19475 A102 2.10022 0.00166 0.00522 -0.00054 0.00446 2.10468 A103 1.88301 -0.00052 -0.00124 -0.00178 -0.00293 1.88008 A104 2.29978 -0.00113 -0.00392 0.00276 -0.00139 2.29839 A105 1.86182 0.00060 0.00015 -0.00091 -0.00076 1.86106 A106 2.11490 0.00111 0.00457 -0.00296 0.00161 2.11651 A107 2.30646 -0.00171 -0.00472 0.00386 -0.00085 2.30561 A108 1.90966 -0.00054 -0.00060 0.00457 0.00396 1.91362 A109 1.88774 0.00003 -0.00137 0.00233 0.00095 1.88869 A110 1.87825 0.00049 -0.00019 -0.00201 -0.00220 1.87605 A111 1.92136 0.00042 0.00098 0.00093 0.00191 1.92326 A112 1.92377 -0.00019 -0.00032 -0.00581 -0.00613 1.91765 A113 1.94200 -0.00022 0.00142 0.00020 0.00162 1.94363 A114 1.88008 0.00046 0.00175 -0.00020 0.00155 1.88162 A115 1.95107 -0.00085 -0.00210 -0.00602 -0.00812 1.94295 A116 1.94986 -0.00070 -0.00195 0.00159 -0.00035 1.94951 A117 1.88576 0.00018 0.00192 0.00009 0.00200 1.88776 A118 1.88381 0.00042 0.00198 -0.00031 0.00167 1.88549 A119 1.91069 0.00057 -0.00129 0.00488 0.00360 1.91429 A120 1.89614 -0.00006 0.00033 0.00224 0.00257 1.89871 A121 1.93792 -0.00054 -0.00133 -0.00162 -0.00295 1.93497 A122 1.95433 -0.00055 -0.00167 -0.00271 -0.00438 1.94995 A123 1.89437 0.00034 0.00136 -0.00041 0.00095 1.89532 A124 1.87911 0.00041 0.00220 -0.00074 0.00146 1.88057 A125 1.90017 0.00046 -0.00068 0.00330 0.00262 1.90279 A126 1.89977 0.00002 -0.00002 0.00391 0.00389 1.90367 A127 1.94306 -0.00037 -0.00080 -0.00191 -0.00271 1.94036 A128 1.92918 -0.00038 -0.00164 -0.00333 -0.00498 1.92420 A129 1.88335 0.00050 0.00177 -0.00057 0.00121 1.88456 A130 1.90462 0.00019 0.00053 0.00112 0.00166 1.90629 A131 1.90296 0.00007 0.00025 0.00090 0.00113 1.90409 A132 2.07349 0.00013 -0.00014 -0.00037 -0.00050 2.07299 A133 2.16623 0.00006 0.00048 -0.00112 -0.00065 2.16558 A134 2.04175 -0.00019 -0.00019 0.00119 0.00100 2.04275 A135 2.07116 0.00026 0.00034 0.00062 0.00096 2.07211 A136 2.13123 -0.00029 -0.00009 -0.00252 -0.00261 2.12862 A137 2.08076 0.00003 -0.00024 0.00190 0.00166 2.08242 A138 2.09911 -0.00034 -0.00033 -0.00186 -0.00219 2.09692 A139 2.08815 0.00042 0.00024 0.00219 0.00243 2.09059 A140 2.09591 -0.00008 0.00010 -0.00034 -0.00024 2.09567 A141 2.09703 0.00019 0.00016 0.00086 0.00103 2.09806 A142 2.08632 -0.00014 -0.00019 0.00024 0.00005 2.08637 A143 2.09982 -0.00005 0.00003 -0.00110 -0.00107 2.09875 A144 2.09466 0.00006 0.00003 0.00053 0.00055 2.09522 A145 2.09744 -0.00013 0.00002 -0.00142 -0.00140 2.09604 A146 2.09108 0.00008 -0.00004 0.00089 0.00085 2.09193 A147 2.12140 0.00033 0.00016 0.00041 0.00057 2.12197 A148 2.09446 -0.00027 -0.00040 -0.00091 -0.00131 2.09315 A149 2.06728 -0.00006 0.00025 0.00051 0.00076 2.06804 A150 3.28167 -0.00361 -0.00803 -0.02029 -0.02819 3.25348 A151 3.14573 -0.00004 -0.00439 -0.00998 -0.01465 3.13108 D1 -0.55223 0.00354 0.00680 -0.06894 -0.06224 -0.61447 D2 -2.59035 0.00393 -0.00831 -0.01793 -0.02631 -2.61667 D3 2.58523 0.00358 0.01118 -0.05896 -0.04760 2.53763 D4 0.14657 0.01658 -0.04450 -0.02355 -0.06835 0.07822 D5 2.92629 0.01211 -0.04732 -0.00481 -0.05183 2.87445 D6 0.01230 0.00019 0.02329 -0.02313 -0.00001 0.01229 D7 2.89903 0.00034 0.02230 -0.05518 -0.03284 2.86619 D8 -2.08352 0.00056 0.00962 0.03256 0.04196 -2.04156 D9 0.80321 0.00071 0.00862 0.00051 0.00912 0.81233 D10 1.11150 -0.00017 0.00303 0.01359 0.01654 1.12804 D11 -2.28496 -0.00002 0.00204 -0.01847 -0.01629 -2.30125 D12 1.80532 -0.00445 -0.01029 0.01057 0.00016 1.80547 D13 -1.24636 -0.00289 -0.01356 0.05568 0.04194 -1.20442 D14 -0.97336 0.00008 -0.00810 -0.01127 -0.01950 -0.99286 D15 2.25815 0.00165 -0.01137 0.03385 0.02228 2.28043 D16 0.76807 0.01837 0.08008 0.10841 0.18850 0.95657 D17 -0.59578 0.00071 0.00636 0.08784 0.09483 -0.50095 D18 1.42665 -0.00012 0.00542 0.08884 0.09442 1.52108 D19 -2.72470 0.00102 0.01146 0.10763 0.11949 -2.60521 D20 2.31199 0.00056 0.00521 0.04728 0.05305 2.36504 D21 -1.94876 -0.00027 0.00428 0.04827 0.05264 -1.89612 D22 0.18307 0.00087 0.01031 0.06706 0.07771 0.26078 D23 -0.44682 0.00036 -0.00358 -0.05842 -0.06130 -0.50812 D24 2.86416 0.00043 -0.00191 -0.04286 -0.04497 2.81920 D25 2.89607 0.00038 -0.00274 -0.02121 -0.02297 2.87310 D26 -0.07614 0.00045 -0.00107 -0.00565 -0.00663 -0.08277 D27 0.22568 0.00020 0.00366 0.02922 0.03283 0.25851 D28 -2.89547 0.00015 0.00318 0.03896 0.04205 -2.85341 D29 -3.12394 -0.00001 0.00275 -0.00515 -0.00244 -3.12638 D30 0.03810 -0.00007 0.00227 0.00459 0.00679 0.04488 D31 -2.81283 -0.00088 0.00030 0.03845 0.03881 -2.77401 D32 0.08573 -0.00072 -0.00054 0.00455 0.00393 0.08966 D33 0.46617 -0.00058 -0.00811 0.04930 0.04119 0.50736 D34 -2.91845 -0.00042 -0.00895 0.01540 0.00631 -2.91214 D35 -0.06415 0.00069 0.00207 -0.00190 0.00022 -0.06393 D36 3.10485 0.00022 -0.00189 0.00069 -0.00111 3.10374 D37 2.95488 -0.00014 0.00847 -0.00802 0.00039 2.95528 D38 -0.15930 -0.00061 0.00451 -0.00542 -0.00094 -0.16024 D39 0.22161 -0.00203 -0.00468 0.00177 -0.00295 0.21866 D40 -1.96597 -0.00082 0.00369 -0.00812 -0.00444 -1.97041 D41 2.24931 -0.00109 -0.00065 -0.00102 -0.00167 2.24763 D42 -2.77004 -0.00137 -0.01319 0.01196 -0.00123 -2.77127 D43 1.32557 -0.00016 -0.00482 0.00206 -0.00272 1.32285 D44 -0.74234 -0.00043 -0.00915 0.00917 0.00004 -0.74229 D45 0.76894 -0.00079 -0.01451 -0.07021 -0.08482 0.68412 D46 -1.28859 0.00221 -0.01153 -0.07057 -0.08191 -1.37051 D47 2.88470 -0.00039 -0.01858 -0.08415 -0.10296 2.78173 D48 -2.33327 -0.00103 -0.00851 -0.04630 -0.05498 -2.38825 D49 1.89238 0.00197 -0.00554 -0.04667 -0.05207 1.84031 D50 -0.21751 -0.00064 -0.01258 -0.06024 -0.07312 -0.29063 D51 0.14420 0.00109 0.01591 0.03358 0.04914 0.19335 D52 -3.06105 -0.00022 0.01831 0.00171 0.01985 -3.04121 D53 -3.03043 0.00135 0.01083 0.01351 0.02406 -3.00637 D54 0.04750 0.00004 0.01324 -0.01835 -0.00524 0.04226 D55 -0.05766 0.00024 -0.00767 -0.00748 -0.01515 -0.07281 D56 3.07048 0.00038 -0.01282 -0.00423 -0.01700 3.05348 D57 3.11953 0.00002 -0.00232 0.01419 0.01191 3.13144 D58 -0.03552 0.00016 -0.00746 0.01744 0.01006 -0.02546 D59 3.01642 -0.00163 -0.01103 -0.02955 -0.04059 2.97583 D60 -0.04175 -0.00017 -0.01399 0.01250 -0.00139 -0.04314 D61 -0.11246 -0.00197 -0.01693 -0.03394 -0.05098 -0.16344 D62 3.11257 -0.00052 -0.01988 0.00810 -0.01178 3.10078 D63 0.02072 0.00023 0.00965 -0.00205 0.00757 0.02829 D64 -3.11272 -0.00014 0.00140 -0.00799 -0.00646 -3.11917 D65 -3.13227 0.00055 0.01493 0.00214 0.01693 -3.11534 D66 0.01748 0.00017 0.00669 -0.00380 0.00290 0.02038 D67 -0.12104 0.00048 -0.04355 0.08439 0.04083 -0.08021 D68 2.03312 -0.00165 -0.04177 0.07595 0.03412 2.06724 D69 -2.17895 0.00014 -0.04212 0.07781 0.03575 -2.14319 D70 3.03449 0.00010 -0.05001 0.07944 0.02942 3.06391 D71 -1.09454 -0.00203 -0.04824 0.07100 0.02271 -1.07182 D72 0.97658 -0.00023 -0.04858 0.07286 0.02435 1.00093 D73 0.10211 0.00032 0.00246 0.02768 0.03054 0.13265 D74 2.11403 -0.00012 0.00267 0.06271 0.06493 2.17896 D75 -2.03775 0.00042 0.00236 0.03905 0.04142 -1.99633 D76 -2.98189 0.00014 -0.01124 -0.03278 -0.04360 -3.02549 D77 -0.96997 -0.00030 -0.01103 0.00224 -0.00920 -0.97918 D78 1.16143 0.00024 -0.01133 -0.02142 -0.03272 1.12872 D79 -3.10028 -0.00066 -0.01468 -0.05897 -0.07207 3.11084 D80 0.00751 -0.00015 -0.00803 -0.04052 -0.04733 -0.03982 D81 -0.00927 -0.00037 -0.00259 -0.00470 -0.00732 -0.01660 D82 3.09852 0.00013 0.00407 0.01375 0.01742 3.11593 D83 -0.02951 -0.00003 0.01179 0.03289 0.04596 0.01645 D84 3.09420 0.00055 0.01530 0.05515 0.07206 -3.11692 D85 -3.12410 -0.00005 0.00070 -0.01523 -0.01496 -3.13906 D86 -0.00039 0.00053 0.00422 0.00703 0.01115 0.01076 D87 0.01524 0.00007 -0.00003 0.00059 0.00069 0.01593 D88 -3.09194 -0.00046 -0.00682 -0.01821 -0.02451 -3.11645 D89 3.10107 0.00020 0.00786 0.00784 0.01559 3.11666 D90 -0.00611 -0.00033 0.00107 -0.01096 -0.00961 -0.01571 D91 -0.01509 0.00026 0.00264 0.00380 0.00627 -0.00882 D92 3.12256 0.00010 0.00343 0.00222 0.00571 3.12827 D93 -3.10332 0.00028 -0.00474 -0.00218 -0.00709 -3.11040 D94 0.03433 0.00012 -0.00395 -0.00377 -0.00765 0.02669 D95 0.12472 -0.00040 -0.02018 -0.05806 -0.07816 0.04656 D96 2.21776 -0.00019 -0.02015 -0.05289 -0.07296 2.14480 D97 -1.96561 -0.00016 -0.01934 -0.05248 -0.07174 -2.03735 D98 -3.08099 -0.00037 -0.01122 -0.05026 -0.06156 3.14064 D99 -0.98795 -0.00016 -0.01119 -0.04509 -0.05636 -1.04431 D100 1.11186 -0.00012 -0.01038 -0.04468 -0.05514 1.05673 D101 1.11177 0.00089 0.00280 -0.00166 0.00120 1.11298 D102 -1.96480 0.00094 -0.00023 0.00400 0.00383 -1.96096 D103 -0.95714 0.00016 0.00478 -0.02184 -0.01723 -0.97436 D104 2.24948 0.00021 0.00175 -0.01618 -0.01460 2.23488 D105 -3.03800 -0.00116 0.00243 -0.00830 -0.00576 -3.04377 D106 0.16861 -0.00111 -0.00059 -0.00264 -0.00313 0.16548 D107 0.01562 -0.00038 -0.00257 -0.00158 -0.00414 0.01149 D108 3.12629 0.00021 0.00203 -0.00484 -0.00274 3.12355 D109 -3.10279 -0.00048 -0.00323 0.00946 0.00616 -3.09664 D110 0.00787 0.00010 0.00137 0.00620 0.00755 0.01543 D111 3.09497 0.00049 0.00802 -0.02055 -0.01251 3.08246 D112 -1.08588 0.00023 0.00588 -0.01771 -0.01181 -1.09769 D113 1.04887 -0.00029 0.00192 -0.01707 -0.01511 1.03376 D114 -1.02967 0.00016 -0.00102 -0.00534 -0.00638 -1.03605 D115 1.07267 -0.00010 -0.00316 -0.00250 -0.00568 1.06699 D116 -3.07577 -0.00062 -0.00713 -0.00185 -0.00898 -3.08475 D117 1.04947 -0.00004 0.00417 -0.00577 -0.00162 1.04785 D118 -3.13138 -0.00030 0.00203 -0.00293 -0.00092 -3.13230 D119 -0.99664 -0.00083 -0.00194 -0.00229 -0.00422 -1.00086 D120 -3.10135 -0.00078 -0.00964 0.02963 0.01998 -3.08136 D121 -1.03484 -0.00079 -0.00661 0.02500 0.01840 -1.01644 D122 1.08355 -0.00090 -0.00889 0.02657 0.01768 1.10123 D123 1.01141 0.00114 0.00126 0.01371 0.01497 1.02638 D124 3.07792 0.00113 0.00429 0.00909 0.01338 3.09130 D125 -1.08688 0.00102 0.00201 0.01066 0.01266 -1.07421 D126 -1.04234 0.00024 -0.00474 0.01240 0.00766 -1.03468 D127 1.02417 0.00023 -0.00170 0.00777 0.00607 1.03024 D128 -3.14063 0.00012 -0.00399 0.00934 0.00536 -3.13527 D129 -3.08948 0.00114 -0.00659 0.04076 0.03418 -3.05530 D130 -1.02327 0.00143 -0.00475 0.04393 0.03920 -0.98407 D131 1.12596 0.00103 -0.00883 0.04108 0.03228 1.15824 D132 -1.00878 0.00005 -0.00928 0.04318 0.03387 -0.97492 D133 1.05742 0.00033 -0.00744 0.04635 0.03889 1.09631 D134 -3.07653 -0.00007 -0.01153 0.04350 0.03197 -3.04456 D135 1.11474 -0.00020 -0.00748 0.04245 0.03496 1.14970 D136 -3.10224 0.00009 -0.00564 0.04563 0.03998 -3.06226 D137 -0.95301 -0.00031 -0.00972 0.04277 0.03307 -0.91995 D138 0.00875 -0.00021 -0.00137 -0.00918 -0.01055 -0.00180 D139 3.14115 0.00022 0.00782 -0.00261 0.00529 -3.13674 D140 3.13515 -0.00003 -0.00701 -0.00558 -0.01261 3.12254 D141 -0.01563 0.00040 0.00218 0.00099 0.00323 -0.01241 D142 -3.07198 -0.00027 -0.00326 0.02293 0.01965 -3.05234 D143 -1.01277 -0.00017 -0.00007 0.01979 0.01969 -0.99307 D144 1.13336 -0.00046 -0.00432 0.02013 0.01578 1.14915 D145 1.06727 0.00171 -0.00498 0.03060 0.02561 1.09289 D146 3.12649 0.00181 -0.00179 0.02746 0.02566 -3.13104 D147 -1.01057 0.00151 -0.00604 0.02780 0.02175 -0.98882 D148 -1.01202 -0.00059 -0.00555 0.01840 0.01289 -0.99913 D149 1.04720 -0.00049 -0.00237 0.01527 0.01294 1.06013 D150 -3.08986 -0.00078 -0.00661 0.01561 0.00903 -3.08083 D151 3.08296 0.00001 0.00510 -0.01176 -0.00670 3.07627 D152 -1.10364 -0.00048 0.00538 -0.01482 -0.00946 -1.11310 D153 1.01863 -0.00065 0.00305 -0.01211 -0.00909 1.00954 D154 -1.03735 0.00049 0.00340 -0.00481 -0.00139 -1.03875 D155 1.05923 -0.00000 0.00368 -0.00786 -0.00416 1.05507 D156 -3.10168 -0.00017 0.00135 -0.00515 -0.00378 -3.10547 D157 1.02602 0.00086 0.00515 0.00270 0.00786 1.03388 D158 3.12260 0.00037 0.00543 -0.00035 0.00509 3.12769 D159 -1.03831 0.00020 0.00310 0.00236 0.00547 -1.03285 D160 3.09796 0.00101 0.00384 -0.00901 -0.00515 3.09281 D161 -1.11658 0.00172 0.00554 -0.00246 0.00304 -1.11354 D162 1.02893 0.00054 0.00208 -0.01287 -0.01075 1.01819 D163 0.99374 -0.00103 0.00812 -0.02310 -0.01493 0.97881 D164 3.06239 -0.00032 0.00982 -0.01655 -0.00674 3.05565 D165 -1.07528 -0.00151 0.00635 -0.02696 -0.02053 -1.09581 D166 -1.10555 -0.00018 0.00553 -0.02074 -0.01523 -1.12078 D167 0.96310 0.00053 0.00723 -0.01419 -0.00704 0.95606 D168 3.10861 -0.00065 0.00377 -0.02460 -0.02083 3.08779 D169 0.00944 -0.00048 -0.00417 -0.00660 -0.01060 -0.00116 D170 -3.12760 -0.00030 -0.00510 -0.00475 -0.00996 -3.13756 D171 3.13034 0.00023 -0.00003 0.01910 0.01957 -3.13327 D172 -0.00670 0.00041 -0.00097 0.02095 0.02021 0.01351 D173 -3.14035 -0.00005 -0.00001 0.00132 0.00131 -3.13904 D174 -1.07123 -0.00003 0.00220 -0.00220 0.00002 -1.07122 D175 1.07678 -0.00044 -0.00240 0.00090 -0.00150 1.07528 D176 1.07054 -0.00001 0.00144 -0.00488 -0.00345 1.06709 D177 3.13966 0.00000 0.00365 -0.00840 -0.00474 3.13492 D178 -0.99551 -0.00040 -0.00095 -0.00530 -0.00626 -1.00176 D179 -1.07822 0.00011 -0.00080 -0.00183 -0.00264 -1.08086 D180 0.99090 0.00013 0.00141 -0.00535 -0.00394 0.98697 D181 3.13892 -0.00028 -0.00319 -0.00225 -0.00545 3.13347 D182 -3.13767 0.00039 -0.00077 0.00396 0.00319 -3.13448 D183 -1.05566 0.00044 0.00030 0.00388 0.00419 -1.05147 D184 1.07240 0.00026 -0.00268 0.00507 0.00239 1.07479 D185 -1.05199 -0.00001 -0.00175 0.01146 0.00971 -1.04229 D186 1.03002 0.00005 -0.00068 0.01139 0.01071 1.04072 D187 -3.12511 -0.00014 -0.00367 0.01258 0.00891 -3.11620 D188 1.08605 -0.00010 -0.00050 0.00486 0.00435 1.09040 D189 -3.11512 -0.00005 0.00057 0.00478 0.00535 -3.10977 D190 -0.98706 -0.00024 -0.00242 0.00597 0.00355 -0.98351 D191 -3.13062 -0.00028 -0.00113 -0.00696 -0.00809 -3.13871 D192 -1.05677 0.00012 0.00056 -0.00633 -0.00577 -1.06254 D193 1.06095 -0.00030 -0.00078 -0.00876 -0.00953 1.05142 D194 1.07121 0.00018 -0.00011 -0.00796 -0.00808 1.06313 D195 -3.13812 0.00058 0.00158 -0.00733 -0.00576 3.13930 D196 -1.02040 0.00016 0.00024 -0.00977 -0.00953 -1.02992 D197 -1.06544 -0.00007 -0.00211 -0.00524 -0.00736 -1.07280 D198 1.00841 0.00033 -0.00042 -0.00462 -0.00504 1.00337 D199 3.12613 -0.00009 -0.00176 -0.00705 -0.00880 3.11733 D200 0.03876 0.00003 -0.00454 0.00990 0.00535 0.04411 D201 -3.09272 -0.00004 -0.00597 0.01097 0.00500 -3.08772 D202 3.11995 -0.00001 -0.00171 0.00456 0.00285 3.12280 D203 -0.01153 -0.00007 -0.00314 0.00563 0.00250 -0.00903 D204 3.08855 0.00006 0.00626 -0.01083 -0.00457 3.08397 D205 -0.04227 -0.00006 0.00528 -0.01208 -0.00680 -0.04907 D206 0.01089 0.00010 0.00328 -0.00521 -0.00194 0.00896 D207 -3.11993 -0.00002 0.00230 -0.00646 -0.00416 -3.12409 D208 3.14058 0.00006 0.00132 -0.00155 -0.00023 3.14036 D209 0.00278 0.00004 0.00091 -0.00122 -0.00031 0.00246 D210 0.00915 -0.00000 -0.00012 -0.00046 -0.00058 0.00858 D211 -3.12865 -0.00002 -0.00053 -0.00013 -0.00066 -3.12932 D212 -3.13859 -0.00004 0.00192 -0.00454 -0.00262 -3.14122 D213 0.00699 -0.00003 0.00129 -0.00379 -0.00250 0.00450 D214 0.00678 -0.00005 0.00151 -0.00421 -0.00271 0.00407 D215 -3.13082 -0.00005 0.00088 -0.00346 -0.00258 -3.13340 D216 3.13089 0.00004 -0.00042 0.00262 0.00219 3.13308 D217 -0.00759 0.00005 -0.00114 0.00418 0.00304 -0.00455 D218 -0.00670 0.00005 -0.00105 0.00337 0.00231 -0.00439 D219 3.13801 0.00006 -0.00177 0.00493 0.00316 3.14117 D220 -0.00160 -0.00009 -0.00122 0.00044 -0.00078 -0.00238 D221 3.12938 0.00003 -0.00026 0.00167 0.00141 3.13079 D222 -3.14008 -0.00008 -0.00193 0.00201 0.00007 -3.14002 D223 -0.00910 0.00003 -0.00098 0.00323 0.00225 -0.00685 Item Value Threshold Converged? Maximum Force 0.030131 0.000450 NO RMS Force 0.002579 0.000300 NO Maximum Displacement 0.652449 0.001800 NO RMS Displacement 0.143480 0.001200 NO Predicted change in Energy=-4.642440D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.758850 -0.666393 0.117892 2 16 0 -1.864101 0.217734 -1.672514 3 16 0 -4.631049 -0.405375 0.070875 4 16 0 -3.755689 0.933107 1.355220 5 16 0 -2.015282 -0.047879 1.856315 6 7 0 1.700441 -0.078782 1.142304 7 7 0 0.899194 -1.487051 2.605360 8 7 0 1.621373 -0.586617 -1.341137 9 7 0 0.445925 -2.181863 -2.243043 10 7 0 1.246098 1.771635 -0.566615 11 7 0 -0.034911 3.521647 -0.299460 12 5 0 2.068897 0.461311 -0.276462 13 6 0 0.651173 -0.922364 1.382995 14 6 0 2.539011 -0.037461 2.252726 15 1 0 3.421578 0.581793 2.273798 16 6 0 2.038077 -0.904182 3.166169 17 1 0 2.388491 -1.182393 4.146141 18 6 0 0.261126 -2.663155 3.278833 19 6 0 -0.601690 -3.461865 2.297751 20 1 0 -0.990279 -4.339369 2.831514 21 1 0 -1.443325 -2.892452 1.896579 22 1 0 0.023183 -3.816387 1.464963 23 6 0 -0.525589 -2.200561 4.513067 24 1 0 -0.934981 -3.079124 5.029515 25 1 0 0.141411 -1.677094 5.213137 26 1 0 -1.349126 -1.535788 4.235792 27 6 0 1.397093 -3.600026 3.732826 28 1 0 0.941788 -4.508074 4.148351 29 1 0 2.032037 -3.887697 2.883944 30 1 0 2.023857 -3.157842 4.516427 31 6 0 0.452920 -1.273562 -1.224004 32 6 0 2.321883 -1.021306 -2.459159 33 1 0 3.273533 -0.594892 -2.735966 34 6 0 1.590415 -2.015443 -3.024778 35 1 0 1.770571 -2.621879 -3.897329 36 6 0 -0.551644 -3.241298 -2.598061 37 6 0 -1.682700 -3.347470 -1.568831 38 1 0 -2.307641 -4.202811 -1.860021 39 1 0 -1.285370 -3.539907 -0.565386 40 1 0 -2.312627 -2.453146 -1.538050 41 6 0 -1.123678 -2.956946 -3.994408 42 1 0 -1.801615 -3.775694 -4.269160 43 1 0 -1.677959 -2.012498 -4.004303 44 1 0 -0.323004 -2.915411 -4.746240 45 6 0 0.204829 -4.584104 -2.609851 46 1 0 -0.511959 -5.389079 -2.818341 47 1 0 0.980133 -4.621201 -3.385175 48 1 0 0.667612 -4.777304 -1.632121 49 6 0 0.473897 2.435041 0.292532 50 1 0 0.287873 2.125759 1.308975 51 6 0 1.216479 2.450650 -1.772140 52 1 0 1.775302 2.086625 -2.622011 53 6 0 0.417453 3.547515 -1.612158 54 1 0 0.123801 4.332618 -2.289678 55 6 0 -0.972276 4.515664 0.307207 56 6 0 -1.233791 4.150085 1.768525 57 1 0 -1.924396 4.894393 2.181938 58 1 0 -1.704818 3.160270 1.854926 59 1 0 -0.311320 4.174125 2.364556 60 6 0 -0.324335 5.903465 0.216192 61 1 0 -1.001905 6.639954 0.665837 62 1 0 0.628576 5.926485 0.760467 63 1 0 -0.148842 6.202257 -0.824907 64 6 0 -2.284463 4.457760 -0.488233 65 1 0 -2.992639 5.181932 -0.065132 66 1 0 -2.121190 4.719512 -1.542748 67 1 0 -2.720299 3.448966 -0.431022 68 6 0 3.669832 0.706093 -0.367806 69 6 0 4.535696 -0.404668 -0.249718 70 1 0 4.100212 -1.400660 -0.142306 71 6 0 5.925324 -0.262802 -0.255060 72 1 0 6.563821 -1.137732 -0.161159 73 6 0 6.494561 1.012337 -0.377460 74 1 0 7.575292 1.130763 -0.382767 75 6 0 5.663168 2.130448 -0.487596 76 1 0 6.095959 3.124378 -0.574976 77 6 0 4.267900 1.973691 -0.480897 78 1 0 3.644692 2.863696 -0.557952 79 16 0 -3.969129 0.318121 -1.707560 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0845039 0.0712688 0.0607708 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7351.5090805047 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186468 LenP2D= 357483. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 108 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.26D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999240 0.029639 -0.010963 0.022837 Ang= 4.47 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 77907648. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 4480. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2961 153. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 462. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3481 1939. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.02431 SCF Done: E(RMN15L) = -4904.30255781 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0035 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186468 LenP2D= 357483. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001295796 -0.010145652 0.004445483 2 16 -0.004165552 -0.000201034 -0.002567385 3 16 0.000207168 -0.000888179 -0.003670193 4 16 0.000690157 0.004756284 0.006385076 5 16 -0.001390610 0.003786653 -0.002201647 6 7 0.001152294 0.000892261 -0.000355244 7 7 -0.002620263 -0.000721728 -0.003241587 8 7 -0.000137862 0.001485620 0.003255053 9 7 -0.000079380 -0.002555103 -0.003894996 10 7 0.000432988 0.001686731 -0.001538402 11 7 -0.000875947 -0.000849274 -0.001372522 12 5 0.003858509 0.000008836 -0.000439902 13 6 0.002426744 -0.001555511 0.001532914 14 6 -0.000415300 -0.004364243 0.001722544 15 1 0.001132130 0.004340634 -0.002205182 16 6 0.001461822 -0.002839083 -0.002721820 17 1 -0.001385115 0.004067940 0.000929602 18 6 0.001108237 0.000072232 0.000933204 19 6 -0.000213185 0.001966887 -0.001033841 20 1 -0.000962489 -0.000514342 0.001577956 21 1 -0.002408026 -0.002366726 -0.003977547 22 1 0.002725264 -0.001402293 -0.000987655 23 6 0.001480257 -0.000341281 -0.000167033 24 1 -0.000313181 -0.000504555 0.002113639 25 1 -0.000543572 0.001978817 -0.000929684 26 1 -0.001395049 -0.002046122 -0.002260342 27 6 -0.000601153 -0.000240919 0.002657619 28 1 -0.000385549 -0.000702924 0.002270266 29 1 0.002180129 0.000029505 -0.000906320 30 1 -0.000507619 0.001234490 0.000907846 31 6 -0.000572710 -0.000735662 0.003508317 32 6 -0.003475723 -0.001362958 0.001511608 33 1 0.003489020 0.002311656 -0.002268122 34 6 -0.004251911 0.001606955 -0.000311810 35 1 0.004478471 -0.001199516 0.000241906 36 6 -0.000876757 0.002883592 0.003567281 37 6 0.001212811 -0.000426354 -0.001100214 38 1 0.000500048 -0.001454919 0.001533904 39 1 -0.001493569 0.003146882 0.001414072 40 1 -0.001388678 -0.000294305 -0.002365540 41 6 0.000777489 0.001939915 0.001204438 42 1 -0.000458862 -0.002019262 0.001085676 43 1 -0.002886198 -0.000162356 -0.003078442 44 1 0.001292480 -0.000457769 -0.000946156 45 6 -0.000533065 -0.002046710 0.000670491 46 1 -0.000069376 -0.001809300 0.001473308 47 1 0.002040068 0.000684871 -0.000920749 48 1 -0.001019291 0.002371802 0.000690666 49 6 0.002237277 0.000791614 -0.000966513 50 1 -0.003384060 0.001386842 0.003123848 51 6 -0.005346373 0.002014831 0.002189890 52 1 0.004718485 -0.001316352 -0.001163133 53 6 -0.001741159 0.002036946 0.004655039 54 1 0.001340679 -0.002053591 -0.004490956 55 6 -0.000172563 -0.001776068 -0.000955334 56 6 0.000431555 -0.000401820 -0.000152605 57 1 -0.001910120 -0.000253792 -0.001146787 58 1 0.000075441 -0.000597251 0.001906528 59 1 0.000545861 0.002080001 0.000700402 60 6 -0.000422674 -0.000883196 0.000232970 61 1 -0.002181072 -0.000167237 -0.000721970 62 1 0.000700753 0.002124942 0.000715898 63 1 0.002209055 -0.001129956 -0.001239515 64 6 0.000516996 0.000440389 -0.000749422 65 1 -0.002016631 -0.000179585 -0.000437324 66 1 0.001472941 -0.000947116 -0.001026961 67 1 -0.000090303 -0.001124382 0.001325028 68 6 -0.000514786 0.001328960 -0.002931952 69 6 -0.000607763 0.000898647 -0.002706394 70 1 -0.000104402 -0.001920960 0.003458701 71 6 -0.002226976 -0.001650906 -0.002247112 72 1 0.002613074 0.001212409 0.003456722 73 6 -0.002178295 -0.002188013 -0.000587664 74 1 0.002642048 0.003369540 -0.000464271 75 6 -0.000051769 -0.001776997 0.002914512 76 1 0.000187505 0.002062246 -0.003729278 77 6 0.002226052 0.001256824 0.002776752 78 1 -0.002760090 -0.001424330 -0.003295549 79 16 0.007867013 0.001742876 0.001385913 ------------------------------------------------------------------- Cartesian Forces: Max 0.010145652 RMS 0.002193590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014962691 RMS 0.002534425 Search for a local minimum. Step number 14 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 14 13 DE= 1.01D-03 DEPred=-4.64D-03 R=-2.18D-01 Trust test=-2.18D-01 RLast= 5.22D-01 DXMaxT set to 8.92D-02 ITU= -1 0 0 0 -1 1 -1 0 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00230 0.00246 0.00307 0.00333 Eigenvalues --- 0.00341 0.00400 0.00414 0.00449 0.00461 Eigenvalues --- 0.00469 0.00526 0.00533 0.00593 0.00825 Eigenvalues --- 0.01186 0.01299 0.01377 0.01451 0.01512 Eigenvalues --- 0.01529 0.01735 0.02028 0.02142 0.02200 Eigenvalues --- 0.02214 0.02217 0.02245 0.02268 0.02271 Eigenvalues --- 0.02278 0.02282 0.02300 0.02314 0.02478 Eigenvalues --- 0.02511 0.02540 0.02593 0.02598 0.02600 Eigenvalues --- 0.02605 0.02736 0.03078 0.03449 0.03729 Eigenvalues --- 0.04255 0.04355 0.04556 0.04595 0.04918 Eigenvalues --- 0.05178 0.05305 0.05343 0.05382 0.05428 Eigenvalues --- 0.05451 0.05465 0.05485 0.05504 0.05540 Eigenvalues --- 0.05585 0.05624 0.05682 0.05762 0.05769 Eigenvalues --- 0.05830 0.05836 0.05850 0.05863 0.05870 Eigenvalues --- 0.05907 0.05948 0.05993 0.06042 0.06055 Eigenvalues --- 0.06923 0.07376 0.08654 0.10528 0.11636 Eigenvalues --- 0.12615 0.12777 0.14600 0.14803 0.14978 Eigenvalues --- 0.15062 0.15287 0.15347 0.15403 0.15816 Eigenvalues --- 0.15949 0.15986 0.15994 0.15997 0.15997 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16020 Eigenvalues --- 0.16038 0.16322 0.16535 0.16995 0.18279 Eigenvalues --- 0.19580 0.20780 0.20944 0.21993 0.22000 Eigenvalues --- 0.22205 0.22780 0.22842 0.23001 0.23317 Eigenvalues --- 0.23482 0.23528 0.23605 0.24261 0.24639 Eigenvalues --- 0.24937 0.24970 0.25555 0.26155 0.26305 Eigenvalues --- 0.27566 0.27650 0.28267 0.29043 0.29176 Eigenvalues --- 0.29298 0.29535 0.29980 0.30090 0.30101 Eigenvalues --- 0.30286 0.31046 0.31361 0.31687 0.32345 Eigenvalues --- 0.32921 0.33035 0.34717 0.40481 0.42100 Eigenvalues --- 0.42389 0.44253 0.44315 0.44359 0.46410 Eigenvalues --- 0.46652 0.46801 0.47996 0.48287 0.49206 Eigenvalues --- 0.49508 0.50251 0.50640 0.51205 0.51264 Eigenvalues --- 0.51272 0.51274 0.51308 0.51313 0.51327 Eigenvalues --- 0.51338 0.51342 0.51350 0.51363 0.51378 Eigenvalues --- 0.51385 0.51393 0.51399 0.51407 0.51422 Eigenvalues --- 0.51445 0.51457 0.51464 0.51467 0.51473 Eigenvalues --- 0.51473 0.51502 0.51522 0.51548 0.52262 Eigenvalues --- 0.53565 0.54901 0.56050 0.56469 0.57059 Eigenvalues --- 0.57587 0.57605 0.57621 0.57634 0.57653 Eigenvalues --- 0.57671 0.57697 0.57721 0.57734 0.57747 Eigenvalues --- 0.57808 0.58069 0.83658 1.60335 4.09489 Eigenvalues --- 2103.21625 RFO step: Lambda=-9.52135165D-03 EMin= 7.81242511D-04 Quartic linear search produced a step of -0.57762. Maximum step size ( 0.089) exceeded in Quadratic search. -- Step size scaled by 0.365 Iteration 1 RMS(Cart)= 0.12489074 RMS(Int)= 0.00301733 Iteration 2 RMS(Cart)= 0.00753471 RMS(Int)= 0.00005353 Iteration 3 RMS(Cart)= 0.00002783 RMS(Int)= 0.00005284 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31289 0.00003 -0.00567 -0.01311 -0.01878 4.29411 R2 4.21849 0.00139 0.00872 -0.01184 -0.00312 4.21538 R3 3.61238 -0.00510 0.00836 -0.00537 0.00293 3.61531 R4 3.60424 -0.00360 0.01550 -0.01498 0.00060 3.60484 R5 3.98300 -0.00653 -0.01896 -0.01063 -0.02959 3.95341 R6 3.87617 -0.00042 -0.02066 0.00623 -0.01443 3.86173 R7 3.89231 -0.00447 -0.00614 -0.00527 -0.01141 3.88090 R8 2.95206 0.00110 0.00548 -0.00243 0.00300 2.95507 R9 2.58452 0.00059 0.00068 0.00285 0.00336 2.58789 R10 2.63069 0.00069 -0.00179 -0.00028 -0.00208 2.62861 R11 2.58731 -0.00648 -0.00017 -0.00284 -0.00304 2.58427 R12 2.63974 0.00239 -0.00058 0.00158 0.00106 2.64080 R13 2.83076 0.00086 0.00110 0.00222 0.00332 2.83408 R14 2.94698 0.00280 0.00604 0.00251 0.00858 2.95556 R15 2.57093 0.00132 0.00267 0.00169 0.00442 2.57535 R16 2.62505 0.00060 -0.00096 0.00080 -0.00016 2.62489 R17 2.57967 -0.00445 0.00073 -0.00439 -0.00368 2.57599 R18 2.63795 0.00123 -0.00096 0.00050 -0.00043 2.63752 R19 2.83054 -0.00002 0.00262 -0.00260 0.00002 2.83056 R20 2.97482 0.00231 0.00407 0.00362 0.00769 2.98251 R21 2.51733 0.00356 0.00169 0.00350 0.00518 2.52252 R22 2.61523 -0.00132 -0.00149 -0.00061 -0.00210 2.61313 R23 2.52832 0.00439 0.00472 0.00361 0.00833 2.53664 R24 2.62426 -0.00066 -0.00235 -0.00029 -0.00264 2.62162 R25 2.82498 0.00160 0.00306 0.00228 0.00534 2.83032 R26 3.06535 0.00096 0.00153 0.00090 0.00243 3.06778 R27 2.03779 0.00493 0.00670 0.00551 0.01220 2.05000 R28 2.56092 0.00297 0.00160 0.00194 0.00361 2.56453 R29 2.03577 0.00397 0.00623 0.00493 0.01116 2.04693 R30 2.89376 0.00102 0.00271 -0.00026 0.00245 2.89621 R31 2.90074 0.00053 0.00175 0.00040 0.00214 2.90289 R32 2.91181 0.00380 0.00119 0.00561 0.00679 2.91860 R33 2.07519 0.00187 0.00478 0.00263 0.00741 2.08260 R34 2.06449 0.00504 0.00633 0.00436 0.01068 2.07518 R35 2.07843 0.00288 0.00423 0.00363 0.00786 2.08629 R36 2.07543 0.00216 0.00497 0.00273 0.00771 2.08313 R37 2.07784 0.00218 0.00527 0.00269 0.00796 2.08581 R38 2.06752 0.00333 0.00592 0.00314 0.00906 2.07657 R39 2.07398 0.00239 0.00490 0.00294 0.00784 2.08182 R40 2.07570 0.00224 0.00536 0.00270 0.00805 2.08375 R41 2.07215 0.00124 0.00420 0.00213 0.00633 2.07848 R42 2.03888 0.00469 0.00649 0.00529 0.01178 2.05066 R43 2.56563 0.00273 0.00122 0.00257 0.00382 2.56946 R44 2.03667 0.00443 0.00598 0.00550 0.01148 2.04815 R45 2.89682 0.00073 0.00127 0.00011 0.00138 2.89820 R46 2.90174 0.00107 0.00287 -0.00010 0.00277 2.90451 R47 2.91258 0.00164 -0.00023 0.00239 0.00216 2.91474 R48 2.07608 0.00211 0.00458 0.00288 0.00746 2.08354 R49 2.07165 0.00370 0.00595 0.00305 0.00900 2.08065 R50 2.06800 0.00269 0.00702 0.00245 0.00947 2.07746 R51 2.07477 0.00227 0.00550 0.00250 0.00800 2.08277 R52 2.06949 0.00417 0.00454 0.00522 0.00976 2.07925 R53 2.07703 0.00144 0.00596 0.00180 0.00776 2.08479 R54 2.07460 0.00233 0.00461 0.00297 0.00758 2.08219 R55 2.07319 0.00227 0.00407 0.00325 0.00732 2.08051 R56 2.07651 0.00256 0.00528 0.00305 0.00832 2.08483 R57 2.03829 0.00480 0.00680 0.00564 0.01245 2.05074 R58 2.04150 0.00489 0.00676 0.00553 0.01228 2.05378 R59 2.58219 -0.00033 -0.00219 0.00016 -0.00202 2.58017 R60 2.03675 0.00497 0.00650 0.00547 0.01197 2.04871 R61 2.88917 0.00171 0.00126 0.00229 0.00355 2.89273 R62 2.89942 0.00085 0.00098 0.00137 0.00235 2.90177 R63 2.90177 0.00192 -0.00095 0.00204 0.00108 2.90285 R64 2.07168 0.00224 0.00490 0.00289 0.00780 2.07947 R65 2.07790 0.00194 0.00299 0.00248 0.00547 2.08337 R66 2.07593 0.00224 0.00561 0.00272 0.00833 2.08426 R67 2.07328 0.00228 0.00494 0.00281 0.00775 2.08102 R68 2.07423 0.00232 0.00556 0.00270 0.00826 2.08249 R69 2.07350 0.00270 0.00527 0.00291 0.00817 2.08168 R70 2.07436 0.00201 0.00527 0.00278 0.00804 2.08240 R71 2.07627 0.00201 0.00544 0.00279 0.00823 2.08450 R72 2.07946 0.00171 0.00148 0.00096 0.00244 2.08190 R73 2.67078 -0.00002 -0.00015 0.00103 0.00087 2.67165 R74 2.65725 0.00077 0.00044 0.00180 0.00225 2.65950 R75 2.06420 0.00396 0.00683 0.00468 0.01152 2.07572 R76 2.63968 0.00081 0.00031 0.00157 0.00188 2.64157 R77 2.05451 0.00450 0.00711 0.00513 0.01224 2.06674 R78 2.64898 0.00194 0.00115 0.00249 0.00364 2.65262 R79 2.05453 0.00431 0.00687 0.00502 0.01189 2.06642 R80 2.64124 0.00070 0.00011 0.00120 0.00131 2.64255 R81 2.05524 0.00426 0.00688 0.00495 0.01183 2.06707 R82 2.65329 0.00067 -0.00038 0.00107 0.00070 2.65399 R83 2.05836 0.00452 0.00693 0.00489 0.01182 2.07018 A1 1.80391 0.01329 0.01298 -0.00025 0.01272 1.81664 A2 2.76050 -0.00488 -0.01496 -0.00879 -0.02377 2.73673 A3 1.44957 -0.00180 0.00330 0.00103 0.00429 1.45386 A4 1.50763 -0.01175 0.00202 0.00349 0.00550 1.51313 A5 1.52514 -0.00046 -0.01400 -0.00688 -0.02099 1.50415 A6 2.11198 0.00906 0.00013 -0.00584 -0.00571 2.10627 A7 1.77434 0.00985 0.04173 -0.01042 0.03131 1.80565 A8 2.00213 0.01079 0.03961 -0.04318 -0.00356 1.99857 A9 2.15800 -0.00097 -0.00555 -0.00182 -0.00757 2.15042 A10 2.17986 0.00337 0.00914 0.00419 0.01363 2.19349 A11 1.91779 -0.00213 0.00091 -0.00167 -0.00076 1.91703 A12 1.91137 -0.00033 0.00150 0.00010 0.00146 1.91283 A13 2.27581 -0.01461 -0.00811 -0.01956 -0.02760 2.24821 A14 2.08793 0.01496 0.00669 0.01791 0.02460 2.11253 A15 2.12585 -0.00071 0.00104 -0.00100 -0.00005 2.12580 A16 2.23323 0.00279 0.00033 0.00446 0.00490 2.23814 A17 1.92239 -0.00201 -0.00070 -0.00332 -0.00401 1.91838 A18 1.91189 -0.00043 0.00096 -0.00092 0.00002 1.91190 A19 2.27965 -0.00853 -0.00979 -0.01000 -0.01977 2.25988 A20 2.09165 0.00896 0.00879 0.01093 0.01974 2.11139 A21 2.21259 0.00288 0.02226 0.00576 0.02803 2.24062 A22 2.18970 -0.00224 -0.02275 -0.00428 -0.02702 2.16268 A23 1.88080 -0.00062 -0.00010 -0.00133 -0.00146 1.87934 A24 1.88547 -0.00097 0.00019 -0.00184 -0.00167 1.88380 A25 2.21295 0.00322 0.00880 0.00381 0.01261 2.22557 A26 2.18399 -0.00227 -0.00935 -0.00209 -0.01144 2.17255 A27 1.89656 -0.00164 -0.02414 -0.01263 -0.03690 1.85966 A28 1.90911 -0.00095 0.00858 -0.00351 0.00518 1.91429 A29 1.91357 0.00160 0.01232 0.00594 0.01828 1.93185 A30 1.85824 -0.00111 0.00766 0.00930 0.01691 1.87515 A31 1.92429 0.00227 0.01802 0.00647 0.02465 1.94894 A32 1.96045 -0.00033 -0.02263 -0.00599 -0.02873 1.93172 A33 1.94640 0.00214 0.01725 0.01278 0.02988 1.97628 A34 2.46499 -0.00625 -0.01313 -0.01408 -0.02705 2.43794 A35 1.84682 0.00371 -0.00119 0.00275 0.00153 1.84836 A36 2.12427 0.00085 -0.00199 0.00431 0.00235 2.12662 A37 1.87130 -0.00016 0.00030 0.00099 0.00121 1.87251 A38 2.28714 -0.00068 0.00183 -0.00514 -0.00329 2.28385 A39 1.87300 -0.00094 -0.00125 -0.00017 -0.00145 1.87155 A40 2.12075 0.00224 0.00212 0.00619 0.00830 2.12904 A41 2.28907 -0.00125 -0.00090 -0.00570 -0.00662 2.28245 A42 1.94064 -0.00412 -0.00162 -0.01601 -0.01770 1.92294 A43 1.92111 0.00040 -0.00278 0.00186 -0.00112 1.92000 A44 1.87110 0.00351 0.00777 0.01198 0.01978 1.89088 A45 1.96444 0.00009 0.00181 -0.00674 -0.00500 1.95944 A46 1.86192 0.00133 -0.00367 0.00727 0.00369 1.86561 A47 1.90093 -0.00094 -0.00116 0.00318 0.00199 1.90292 A48 1.88048 0.00043 -0.00128 0.00245 0.00116 1.88164 A49 1.97957 -0.00249 0.00576 -0.01204 -0.00627 1.97330 A50 1.91040 0.00167 0.00128 0.00407 0.00535 1.91575 A51 1.89902 0.00064 -0.00249 0.00220 -0.00030 1.89873 A52 1.88757 0.00001 -0.00124 0.00390 0.00265 1.89022 A53 1.90461 -0.00017 -0.00235 0.00012 -0.00221 1.90240 A54 1.90505 -0.00044 -0.00019 -0.00112 -0.00131 1.90375 A55 1.92251 0.00030 0.00340 -0.00189 0.00151 1.92402 A56 1.94456 -0.00053 0.00092 -0.00195 -0.00103 1.94352 A57 1.88343 0.00030 -0.00081 0.00226 0.00145 1.88488 A58 1.90143 0.00040 -0.00143 0.00176 0.00032 1.90176 A59 1.90572 -0.00000 -0.00200 0.00112 -0.00087 1.90485 A60 1.88469 0.00021 -0.00380 0.00257 -0.00125 1.88345 A61 1.93659 -0.00075 0.00036 -0.00249 -0.00211 1.93448 A62 1.96790 0.00100 0.00828 -0.00264 0.00564 1.97355 A63 1.89201 0.00023 -0.00064 0.00117 0.00053 1.89254 A64 1.87571 -0.00061 -0.00284 0.00053 -0.00233 1.87338 A65 1.90443 -0.00010 -0.00180 0.00112 -0.00065 1.90378 A66 2.03253 0.00114 0.00383 0.00811 0.01197 2.04449 A67 2.39465 -0.00414 -0.00143 -0.01192 -0.01326 2.38139 A68 1.85053 0.00292 -0.00071 0.00385 0.00315 1.85368 A69 2.12658 0.00081 -0.00109 0.00435 0.00326 2.12984 A70 1.86790 -0.00010 0.00098 0.00061 0.00158 1.86947 A71 2.28858 -0.00071 0.00013 -0.00490 -0.00477 2.28381 A72 1.87099 -0.00039 -0.00061 -0.00027 -0.00085 1.87015 A73 2.12157 0.00160 0.00279 0.00432 0.00712 2.12868 A74 2.29061 -0.00121 -0.00219 -0.00408 -0.00626 2.28435 A75 1.96194 -0.00126 -0.00708 -0.00177 -0.00890 1.95305 A76 1.90992 -0.00015 0.00396 -0.00909 -0.00524 1.90467 A77 1.86623 0.00103 0.00822 0.00293 0.01117 1.87740 A78 1.92678 -0.00034 0.00463 -0.00817 -0.00358 1.92320 A79 1.88277 -0.00004 -0.00331 0.00496 0.00166 1.88442 A80 1.91476 0.00085 -0.00658 0.01226 0.00570 1.92046 A81 1.87096 -0.00021 -0.00044 0.00061 0.00016 1.87113 A82 1.93831 0.00013 0.00202 -0.00108 0.00094 1.93925 A83 1.96817 -0.00083 0.00124 -0.00499 -0.00375 1.96443 A84 1.88821 0.00023 -0.00073 0.00222 0.00149 1.88970 A85 1.89260 0.00062 -0.00217 0.00290 0.00073 1.89333 A86 1.90322 0.00010 -0.00013 0.00073 0.00061 1.90383 A87 1.89600 0.00018 0.00016 0.00098 0.00114 1.89713 A88 1.93528 -0.00140 0.00167 -0.00647 -0.00480 1.93048 A89 1.93655 0.00150 -0.00106 0.00401 0.00294 1.93949 A90 1.90534 0.00015 0.00038 -0.00075 -0.00037 1.90496 A91 1.88264 -0.00031 -0.00070 0.00256 0.00185 1.88449 A92 1.90703 -0.00011 -0.00050 -0.00013 -0.00062 1.90641 A93 1.89634 0.00054 -0.00691 0.00570 -0.00123 1.89511 A94 1.96245 -0.00033 0.00893 -0.00745 0.00151 1.96396 A95 1.93166 -0.00105 0.00342 -0.00495 -0.00150 1.93016 A96 1.87801 0.00019 -0.00449 0.00465 0.00013 1.87814 A97 1.89129 0.00037 -0.00081 0.00214 0.00133 1.89262 A98 1.90207 0.00033 -0.00078 0.00052 -0.00018 1.90189 A99 1.91722 -0.00085 -0.00220 0.00041 -0.00177 1.91545 A100 2.17117 0.00059 0.00045 0.00095 0.00145 2.17261 A101 2.19475 0.00025 0.00147 -0.00130 0.00022 2.19498 A102 2.10468 0.00050 -0.00258 0.00557 0.00306 2.10774 A103 1.88008 0.00140 0.00169 0.00101 0.00274 1.88282 A104 2.29839 -0.00189 0.00080 -0.00664 -0.00577 2.29262 A105 1.86106 0.00108 0.00044 0.00159 0.00202 1.86308 A106 2.11651 0.00071 -0.00093 0.00553 0.00460 2.12111 A107 2.30561 -0.00179 0.00049 -0.00712 -0.00662 2.29898 A108 1.91362 -0.00036 -0.00229 -0.00279 -0.00509 1.90853 A109 1.88869 -0.00008 -0.00055 -0.00093 -0.00148 1.88722 A110 1.87605 0.00027 0.00127 0.00353 0.00480 1.88085 A111 1.92326 0.00039 -0.00110 0.00003 -0.00107 1.92219 A112 1.91765 0.00032 0.00354 0.00280 0.00634 1.92399 A113 1.94363 -0.00057 -0.00094 -0.00267 -0.00361 1.94002 A114 1.88162 -0.00018 -0.00089 0.00174 0.00085 1.88248 A115 1.94295 0.00028 0.00469 -0.00180 0.00290 1.94585 A116 1.94951 -0.00006 0.00020 -0.00298 -0.00277 1.94673 A117 1.88776 0.00011 -0.00116 0.00107 -0.00008 1.88767 A118 1.88549 0.00018 -0.00097 0.00245 0.00148 1.88697 A119 1.91429 -0.00032 -0.00208 -0.00018 -0.00226 1.91203 A120 1.89871 -0.00015 -0.00148 -0.00020 -0.00168 1.89703 A121 1.93497 -0.00037 0.00170 -0.00224 -0.00054 1.93443 A122 1.94995 -0.00060 0.00253 -0.00260 -0.00007 1.94988 A123 1.89532 0.00032 -0.00055 0.00165 0.00110 1.89641 A124 1.88057 0.00054 -0.00084 0.00251 0.00166 1.88223 A125 1.90279 0.00030 -0.00151 0.00114 -0.00037 1.90241 A126 1.90367 -0.00011 -0.00225 -0.00007 -0.00232 1.90134 A127 1.94036 0.00013 0.00156 -0.00161 -0.00004 1.94032 A128 1.92420 0.00035 0.00287 -0.00059 0.00229 1.92649 A129 1.88456 0.00018 -0.00070 0.00295 0.00225 1.88681 A130 1.90629 -0.00028 -0.00096 0.00039 -0.00058 1.90571 A131 1.90409 -0.00028 -0.00066 -0.00097 -0.00161 1.90248 A132 2.07299 -0.00028 0.00029 0.00018 0.00047 2.07345 A133 2.16558 -0.00030 0.00037 -0.00044 -0.00007 2.16551 A134 2.04275 0.00059 -0.00058 0.00022 -0.00036 2.04240 A135 2.07211 0.00024 -0.00055 0.00091 0.00036 2.07247 A136 2.12862 -0.00043 0.00151 -0.00101 0.00050 2.12911 A137 2.08242 0.00020 -0.00096 0.00010 -0.00085 2.08156 A138 2.09692 -0.00012 0.00127 -0.00095 0.00032 2.09723 A139 2.09059 0.00011 -0.00141 0.00093 -0.00048 2.09011 A140 2.09567 0.00001 0.00014 0.00003 0.00016 2.09584 A141 2.09806 0.00004 -0.00059 0.00055 -0.00004 2.09802 A142 2.08637 -0.00009 -0.00003 -0.00040 -0.00042 2.08594 A143 2.09875 0.00005 0.00062 -0.00016 0.00046 2.09921 A144 2.09522 0.00011 -0.00032 0.00022 -0.00010 2.09512 A145 2.09604 -0.00028 0.00081 -0.00049 0.00032 2.09636 A146 2.09193 0.00017 -0.00049 0.00027 -0.00022 2.09170 A147 2.12197 0.00011 -0.00033 0.00075 0.00042 2.12238 A148 2.09315 -0.00038 0.00076 -0.00113 -0.00038 2.09277 A149 2.06804 0.00028 -0.00044 0.00040 -0.00004 2.06800 A150 3.25348 0.01148 0.01628 0.00078 0.01702 3.27050 A151 3.13108 -0.00464 0.00846 -0.00864 -0.00028 3.13081 D1 -0.61447 -0.00804 0.03595 -0.03036 0.00557 -0.60890 D2 -2.61667 -0.00345 0.01520 -0.02784 -0.01270 -2.62937 D3 2.53763 -0.00341 0.02749 -0.02172 0.00585 2.54348 D4 0.07822 -0.00416 0.03948 -0.01171 0.02783 0.10606 D5 2.87445 -0.00957 0.02994 -0.01994 0.00993 2.88438 D6 0.01229 0.00130 0.00000 -0.00507 -0.00506 0.00724 D7 2.86619 0.00015 0.01897 0.00523 0.02412 2.89031 D8 -2.04156 0.00073 -0.02423 -0.00316 -0.02743 -2.06899 D9 0.81233 -0.00041 -0.00527 0.00713 0.00175 0.81408 D10 1.12804 0.00085 -0.00955 -0.01009 -0.01969 1.10835 D11 -2.30125 -0.00030 0.00941 0.00021 0.00949 -2.29176 D12 1.80547 -0.00473 -0.00009 -0.00527 -0.00534 1.80014 D13 -1.20442 -0.00405 -0.02422 -0.00638 -0.03050 -1.23492 D14 -0.99286 -0.00038 0.01126 0.00164 0.01288 -0.97998 D15 2.28043 0.00030 -0.01287 0.00054 -0.01229 2.26815 D16 0.95657 -0.01051 -0.10888 0.06604 -0.04284 0.91373 D17 -0.50095 -0.00066 -0.05478 -0.02631 -0.08105 -0.58200 D18 1.52108 -0.00340 -0.05454 -0.02415 -0.07856 1.44252 D19 -2.60521 -0.00339 -0.06902 -0.03004 -0.09903 -2.70424 D20 2.36504 0.00033 -0.03064 -0.02310 -0.05374 2.31130 D21 -1.89612 -0.00242 -0.03041 -0.02093 -0.05125 -1.94737 D22 0.26078 -0.00240 -0.04488 -0.02682 -0.07172 0.18906 D23 -0.50812 0.00026 0.03541 0.02394 0.05962 -0.44850 D24 2.81920 0.00264 0.02597 0.02084 0.04675 2.86594 D25 2.87310 -0.00136 0.01327 0.02030 0.03384 2.90694 D26 -0.08277 0.00103 0.00383 0.01720 0.02097 -0.06180 D27 0.25851 -0.00084 -0.01896 -0.00556 -0.02439 0.23412 D28 -2.85341 -0.00118 -0.02429 -0.01029 -0.03439 -2.88780 D29 -3.12638 0.00006 0.00141 -0.00288 -0.00146 -3.12784 D30 0.04488 -0.00028 -0.00392 -0.00761 -0.01145 0.03343 D31 -2.77401 -0.00038 -0.02242 -0.03154 -0.05380 -2.82781 D32 0.08966 -0.00154 -0.00227 -0.02040 -0.02265 0.06701 D33 0.50736 -0.00208 -0.02379 -0.01998 -0.04385 0.46351 D34 -2.91214 -0.00324 -0.00365 -0.00884 -0.01270 -2.92484 D35 -0.06393 0.00162 -0.00013 0.01627 0.01614 -0.04779 D36 3.10374 0.00033 0.00064 0.00540 0.00605 3.10979 D37 2.95528 0.00053 -0.00023 0.00286 0.00244 2.95772 D38 -0.16024 -0.00076 0.00054 -0.00801 -0.00764 -0.16788 D39 0.21866 -0.00283 0.00170 -0.06558 -0.06379 0.15487 D40 -1.97041 -0.00026 0.00257 -0.04663 -0.04405 -2.01447 D41 2.24763 -0.00139 0.00097 -0.05843 -0.05752 2.19011 D42 -2.77127 -0.00336 0.00071 -0.05147 -0.05069 -2.82196 D43 1.32285 -0.00079 0.00157 -0.03252 -0.03096 1.29189 D44 -0.74229 -0.00192 -0.00003 -0.04432 -0.04443 -0.78672 D45 0.68412 -0.00010 0.04899 0.01404 0.06304 0.74716 D46 -1.37051 0.00245 0.04732 0.01962 0.06707 -1.30344 D47 2.78173 0.00221 0.05947 0.01736 0.07676 2.85850 D48 -2.38825 -0.00140 0.03176 0.01129 0.04305 -2.34520 D49 1.84031 0.00115 0.03008 0.01687 0.04708 1.88739 D50 -0.29063 0.00091 0.04224 0.01461 0.05678 -0.23386 D51 0.19335 0.00007 -0.02839 -0.00274 -0.03120 0.16215 D52 -3.04121 -0.00090 -0.01146 -0.00327 -0.01461 -3.05582 D53 -3.00637 0.00134 -0.01390 -0.00016 -0.01420 -3.02057 D54 0.04226 0.00036 0.00302 -0.00069 0.00238 0.04464 D55 -0.07281 0.00082 0.00875 0.00287 0.01159 -0.06122 D56 3.05348 0.00099 0.00982 0.00643 0.01620 3.06967 D57 3.13144 -0.00038 -0.00688 0.00035 -0.00656 3.12487 D58 -0.02546 -0.00020 -0.00581 0.00390 -0.00196 -0.02741 D59 2.97583 -0.00099 0.02344 -0.00131 0.02201 2.99784 D60 -0.04314 -0.00032 0.00080 -0.00269 -0.00191 -0.04505 D61 -0.16344 -0.00175 0.02945 -0.00535 0.02403 -0.13941 D62 3.10078 -0.00109 0.00681 -0.00673 0.00010 3.10089 D63 0.02829 0.00012 -0.00437 0.00502 0.00063 0.02892 D64 -3.11917 -0.00005 0.00373 -0.00093 0.00278 -3.11640 D65 -3.11534 0.00076 -0.00978 0.00853 -0.00124 -3.11658 D66 0.02038 0.00059 -0.00168 0.00258 0.00090 0.02129 D67 -0.08021 0.00014 -0.02359 0.01908 -0.00455 -0.08476 D68 2.06724 -0.00127 -0.01971 0.00082 -0.01884 2.04840 D69 -2.14319 0.00024 -0.02065 0.01217 -0.00852 -2.15172 D70 3.06391 -0.00067 -0.01700 0.01470 -0.00231 3.06160 D71 -1.07182 -0.00209 -0.01312 -0.00355 -0.01660 -1.08842 D72 1.00093 -0.00057 -0.01406 0.00780 -0.00628 0.99465 D73 0.13265 -0.00016 -0.01764 -0.00194 -0.01949 0.11317 D74 2.17896 -0.00318 -0.03751 -0.01353 -0.05111 2.12785 D75 -1.99633 -0.00130 -0.02392 -0.00301 -0.02701 -2.02334 D76 -3.02549 0.00151 0.02518 0.01187 0.03718 -2.98831 D77 -0.97918 -0.00152 0.00532 0.00028 0.00556 -0.97362 D78 1.12872 0.00036 0.01890 0.01080 0.02966 1.15837 D79 3.11084 0.00280 0.04163 0.00188 0.04346 -3.12888 D80 -0.03982 0.00079 0.02734 0.00812 0.03540 -0.00442 D81 -0.01660 0.00140 0.00423 -0.00990 -0.00563 -0.02223 D82 3.11593 -0.00061 -0.01006 -0.00365 -0.01370 3.10223 D83 0.01645 -0.00140 -0.02655 -0.00884 -0.03537 -0.01892 D84 -3.11692 -0.00220 -0.04163 -0.00287 -0.04456 3.12171 D85 -3.13906 0.00004 0.00864 0.00284 0.01156 -3.12750 D86 0.01076 -0.00077 -0.00644 0.00881 0.00237 0.01313 D87 0.01593 -0.00146 -0.00040 0.00713 0.00671 0.02264 D88 -3.11645 0.00058 0.01416 0.00077 0.01489 -3.10155 D89 3.11666 -0.00188 -0.00901 0.00384 -0.00518 3.11149 D90 -0.01571 0.00016 0.00555 -0.00252 0.00301 -0.01270 D91 -0.00882 0.00093 -0.00362 -0.00147 -0.00509 -0.01391 D92 3.12827 0.00021 -0.00330 -0.00141 -0.00469 3.12358 D93 -3.11040 0.00118 0.00409 0.00158 0.00565 -3.10475 D94 0.02669 0.00046 0.00442 0.00164 0.00605 0.03274 D95 0.04656 0.00037 0.04515 0.03069 0.07583 0.12239 D96 2.14480 0.00059 0.04215 0.02852 0.07067 2.21547 D97 -2.03735 0.00003 0.04144 0.02682 0.06826 -1.96909 D98 3.14064 -0.00005 0.03556 0.02690 0.06246 -3.08009 D99 -1.04431 0.00017 0.03255 0.02474 0.05730 -0.98701 D100 1.05673 -0.00040 0.03185 0.02304 0.05489 1.11162 D101 1.11298 0.00031 -0.00070 -0.00242 -0.00317 1.10980 D102 -1.96096 0.00017 -0.00221 -0.00159 -0.00386 -1.96483 D103 -0.97436 -0.00008 0.00995 0.00542 0.01539 -0.95897 D104 2.23488 -0.00022 0.00843 0.00625 0.01470 2.24958 D105 -3.04377 0.00000 0.00333 -0.00675 -0.00339 -3.04716 D106 0.16548 -0.00014 0.00181 -0.00592 -0.00408 0.16140 D107 0.01149 -0.00091 0.00239 -0.00527 -0.00290 0.00858 D108 3.12355 0.00062 0.00158 0.00729 0.00872 3.13227 D109 -3.09664 -0.00133 -0.00356 -0.01085 -0.01427 -3.11091 D110 0.01543 0.00020 -0.00436 0.00171 -0.00265 0.01277 D111 3.08246 0.00224 0.00723 0.00816 0.01534 3.09780 D112 -1.09769 0.00178 0.00682 0.00507 0.01185 -1.08584 D113 1.03376 0.00107 0.00873 -0.00008 0.00859 1.04235 D114 -1.03605 -0.00031 0.00369 -0.00665 -0.00292 -1.03897 D115 1.06699 -0.00078 0.00328 -0.00974 -0.00641 1.06058 D116 -3.08475 -0.00148 0.00519 -0.01489 -0.00967 -3.09443 D117 1.04785 -0.00056 0.00094 -0.00195 -0.00100 1.04685 D118 -3.13230 -0.00102 0.00053 -0.00503 -0.00449 -3.13679 D119 -1.00086 -0.00173 0.00244 -0.01018 -0.00775 -1.00861 D120 -3.08136 -0.00297 -0.01154 -0.00944 -0.02100 -3.10236 D121 -1.01644 -0.00270 -0.01063 -0.00849 -0.01912 -1.03557 D122 1.10123 -0.00285 -0.01021 -0.00966 -0.01989 1.08134 D123 1.02638 0.00204 -0.00864 0.01499 0.00637 1.03276 D124 3.09130 0.00232 -0.00773 0.01595 0.00825 3.09955 D125 -1.07421 0.00217 -0.00731 0.01477 0.00748 -1.06673 D126 -1.03468 0.00095 -0.00442 0.00798 0.00355 -1.03113 D127 1.03024 0.00122 -0.00351 0.00894 0.00542 1.03566 D128 -3.13527 0.00107 -0.00309 0.00776 0.00465 -3.13062 D129 -3.05530 0.00177 -0.01974 0.01858 -0.00117 -3.05647 D130 -0.98407 0.00175 -0.02264 0.02014 -0.00251 -0.98658 D131 1.15824 0.00178 -0.01865 0.01783 -0.00084 1.15740 D132 -0.97492 -0.00054 -0.01956 0.00989 -0.00963 -0.98455 D133 1.09631 -0.00056 -0.02246 0.01144 -0.01097 1.08534 D134 -3.04456 -0.00052 -0.01847 0.00914 -0.00930 -3.05386 D135 1.14970 -0.00017 -0.02019 0.00788 -0.01233 1.13737 D136 -3.06226 -0.00019 -0.02309 0.00944 -0.01367 -3.07593 D137 -0.91995 -0.00016 -0.01910 0.00713 -0.01200 -0.93194 D138 -0.00180 0.00009 0.00609 -0.00527 0.00086 -0.00094 D139 -3.13674 0.00027 -0.00306 0.00143 -0.00161 -3.13836 D140 3.12254 0.00031 0.00729 -0.00114 0.00613 3.12866 D141 -0.01241 0.00049 -0.00186 0.00556 0.00366 -0.00875 D142 -3.05234 -0.00046 -0.01135 -0.00083 -0.01215 -3.06448 D143 -0.99307 -0.00023 -0.01137 0.00162 -0.00973 -1.00280 D144 1.14915 -0.00060 -0.00912 -0.00186 -0.01095 1.13819 D145 1.09289 0.00087 -0.01480 0.01807 0.00328 1.09616 D146 -3.13104 0.00110 -0.01482 0.02052 0.00570 -3.12534 D147 -0.98882 0.00072 -0.01256 0.01704 0.00447 -0.98434 D148 -0.99913 0.00006 -0.00745 0.00489 -0.00258 -1.00171 D149 1.06013 0.00029 -0.00747 0.00734 -0.00016 1.05998 D150 -3.08083 -0.00009 -0.00521 0.00386 -0.00138 -3.08221 D151 3.07627 0.00167 0.00387 0.00994 0.01382 3.09008 D152 -1.11310 0.00112 0.00547 0.00569 0.01116 -1.10194 D153 1.00954 0.00105 0.00525 0.00384 0.00909 1.01863 D154 -1.03875 -0.00025 0.00081 -0.00412 -0.00333 -1.04207 D155 1.05507 -0.00081 0.00240 -0.00837 -0.00598 1.04909 D156 -3.10547 -0.00087 0.00219 -0.01022 -0.00805 -3.11352 D157 1.03388 0.00002 -0.00454 0.00459 0.00005 1.03393 D158 3.12769 -0.00054 -0.00294 0.00033 -0.00260 3.12509 D159 -1.03285 -0.00060 -0.00316 -0.00152 -0.00467 -1.03752 D160 3.09281 -0.00065 0.00298 -0.00037 0.00258 3.09539 D161 -1.11354 -0.00025 -0.00176 0.00460 0.00286 -1.11068 D162 1.01819 -0.00082 0.00621 -0.00357 0.00261 1.02079 D163 0.97881 0.00028 0.00863 -0.00265 0.00594 0.98475 D164 3.05565 0.00067 0.00390 0.00233 0.00622 3.06187 D165 -1.09581 0.00011 0.01186 -0.00584 0.00597 -1.08984 D166 -1.12078 0.00022 0.00880 -0.00288 0.00595 -1.11483 D167 0.95606 0.00062 0.00407 0.00209 0.00623 0.96228 D168 3.08779 0.00006 0.01203 -0.00608 0.00597 3.09375 D169 -0.00116 -0.00010 0.00612 -0.00445 0.00167 0.00051 D170 -3.13756 0.00072 0.00576 -0.00457 0.00116 -3.13640 D171 -3.13327 -0.00105 -0.01131 0.00235 -0.00891 3.14100 D172 0.01351 -0.00023 -0.01167 0.00222 -0.00942 0.00409 D173 -3.13904 -0.00013 -0.00076 -0.00344 -0.00419 3.13995 D174 -1.07122 0.00005 -0.00001 -0.00209 -0.00209 -1.07331 D175 1.07528 -0.00021 0.00087 -0.00579 -0.00492 1.07036 D176 1.06709 -0.00006 0.00199 -0.00060 0.00139 1.06849 D177 3.13492 0.00012 0.00274 0.00075 0.00349 3.13842 D178 -1.00176 -0.00013 0.00361 -0.00295 0.00066 -1.00110 D179 -1.08086 0.00018 0.00153 0.00086 0.00238 -1.07848 D180 0.98697 0.00036 0.00227 0.00221 0.00448 0.99145 D181 3.13347 0.00011 0.00315 -0.00150 0.00165 3.13511 D182 -3.13448 0.00009 -0.00184 0.00349 0.00166 -3.13282 D183 -1.05147 0.00017 -0.00242 0.00404 0.00162 -1.04984 D184 1.07479 -0.00012 -0.00138 0.00210 0.00072 1.07551 D185 -1.04229 -0.00015 -0.00561 -0.00045 -0.00606 -1.04835 D186 1.04072 -0.00007 -0.00618 0.00009 -0.00609 1.03463 D187 -3.11620 -0.00037 -0.00515 -0.00184 -0.00699 -3.12320 D188 1.09040 0.00014 -0.00251 0.00131 -0.00120 1.08920 D189 -3.10977 0.00022 -0.00309 0.00185 -0.00123 -3.11100 D190 -0.98351 -0.00008 -0.00205 -0.00008 -0.00213 -0.98564 D191 -3.13871 -0.00014 0.00467 0.00412 0.00879 -3.12992 D192 -1.06254 0.00009 0.00333 0.00673 0.01007 -1.05247 D193 1.05142 0.00007 0.00551 0.00405 0.00956 1.06098 D194 1.06313 -0.00006 0.00467 0.00381 0.00847 1.07160 D195 3.13930 0.00018 0.00333 0.00643 0.00975 -3.13413 D196 -1.02992 0.00015 0.00550 0.00374 0.00923 -1.02069 D197 -1.07280 -0.00039 0.00425 0.00364 0.00789 -1.06491 D198 1.00337 -0.00016 0.00291 0.00625 0.00917 1.01254 D199 3.11733 -0.00018 0.00508 0.00357 0.00865 3.12598 D200 0.04411 -0.00005 -0.00309 0.00073 -0.00236 0.04175 D201 -3.08772 -0.00015 -0.00289 -0.00012 -0.00301 -3.09073 D202 3.12280 0.00004 -0.00165 -0.00007 -0.00171 3.12109 D203 -0.00903 -0.00006 -0.00144 -0.00092 -0.00236 -0.01139 D204 3.08397 0.00017 0.00264 0.00033 0.00297 3.08695 D205 -0.04907 0.00008 0.00393 -0.00104 0.00289 -0.04619 D206 0.00896 0.00006 0.00112 0.00114 0.00226 0.01122 D207 -3.12409 -0.00002 0.00240 -0.00022 0.00218 -3.12191 D208 3.14036 0.00006 0.00013 0.00075 0.00088 3.14124 D209 0.00246 0.00004 0.00018 0.00053 0.00071 0.00318 D210 0.00858 -0.00004 0.00033 -0.00011 0.00022 0.00880 D211 -3.12932 -0.00006 0.00038 -0.00033 0.00005 -3.12926 D212 -3.14122 0.00000 0.00152 -0.00044 0.00107 -3.14015 D213 0.00450 -0.00002 0.00144 -0.00033 0.00112 0.00561 D214 0.00407 -0.00002 0.00156 -0.00066 0.00091 0.00498 D215 -3.13340 -0.00005 0.00149 -0.00054 0.00095 -3.13245 D216 3.13308 0.00005 -0.00127 0.00052 -0.00075 3.13234 D217 -0.00455 0.00003 -0.00176 0.00055 -0.00121 -0.00576 D218 -0.00439 0.00003 -0.00134 0.00064 -0.00070 -0.00509 D219 3.14117 0.00000 -0.00183 0.00066 -0.00116 3.14001 D220 -0.00238 -0.00005 0.00045 -0.00098 -0.00053 -0.00291 D221 3.13079 0.00004 -0.00081 0.00036 -0.00045 3.13034 D222 -3.14002 -0.00007 -0.00004 -0.00095 -0.00099 -3.14101 D223 -0.00685 0.00001 -0.00130 0.00039 -0.00091 -0.00776 Item Value Threshold Converged? Maximum Force 0.014963 0.000450 NO RMS Force 0.002534 0.000300 NO Maximum Displacement 0.622604 0.001800 NO RMS Displacement 0.129097 0.001200 NO Predicted change in Energy=-4.289177D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.742580 -0.657457 0.099489 2 16 0 -1.769216 0.320533 -1.676207 3 16 0 -4.605368 -0.290345 -0.042681 4 16 0 -3.731455 0.921932 1.351133 5 16 0 -2.008207 -0.080855 1.843522 6 7 0 1.754642 -0.183641 1.168057 7 7 0 0.854739 -1.602094 2.564494 8 7 0 1.686336 -0.603827 -1.302496 9 7 0 0.480075 -2.149799 -2.255098 10 7 0 1.295700 1.751916 -0.457248 11 7 0 -0.048500 3.461794 -0.204319 12 5 0 2.129685 0.433326 -0.219034 13 6 0 0.657413 -0.979568 1.362962 14 6 0 2.589444 -0.250308 2.278704 15 1 0 3.512139 0.317277 2.336118 16 6 0 2.029822 -1.125594 3.151858 17 1 0 2.362803 -1.464119 4.125420 18 6 0 0.109198 -2.760985 3.156374 19 6 0 -0.842980 -3.363182 2.117333 20 1 0 -1.335034 -4.235741 2.576759 21 1 0 -1.614880 -2.657996 1.781495 22 1 0 -0.268060 -3.710795 1.241271 23 6 0 -0.624922 -2.317919 4.430929 24 1 0 -1.133860 -3.189158 4.874879 25 1 0 0.095859 -1.930160 5.171473 26 1 0 -1.371078 -1.541090 4.213405 27 6 0 1.130399 -3.861090 3.520059 28 1 0 0.569218 -4.741600 3.871362 29 1 0 1.722217 -4.154305 2.637073 30 1 0 1.814219 -3.564197 4.328757 31 6 0 0.491159 -1.254351 -1.227363 32 6 0 2.398779 -1.049289 -2.408566 33 1 0 3.374537 -0.649034 -2.664043 34 6 0 1.648771 -2.013425 -3.005816 35 1 0 1.837564 -2.614355 -3.887822 36 6 0 -0.560508 -3.161482 -2.625636 37 6 0 -1.700318 -3.211484 -1.600724 38 1 0 -2.375058 -4.029435 -1.902923 39 1 0 -1.317679 -3.434251 -0.592642 40 1 0 -2.278582 -2.277110 -1.567280 41 6 0 -1.114791 -2.826581 -4.019544 42 1 0 -1.840515 -3.604511 -4.307463 43 1 0 -1.618547 -1.848415 -4.011250 44 1 0 -0.310753 -2.814804 -4.774849 45 6 0 0.121629 -4.544700 -2.646569 46 1 0 -0.640166 -5.308503 -2.870927 47 1 0 0.903731 -4.617670 -3.417998 48 1 0 0.565747 -4.773213 -1.662855 49 6 0 0.481966 2.382691 0.392342 50 1 0 0.275496 2.052284 1.405195 51 6 0 1.264427 2.438836 -1.656965 52 1 0 1.846006 2.096532 -2.508879 53 6 0 0.427250 3.506912 -1.506713 54 1 0 0.122426 4.287140 -2.194950 55 6 0 -1.037008 4.428667 0.371211 56 6 0 -1.251497 4.112707 1.853576 57 1 0 -1.978619 4.836678 2.251143 58 1 0 -1.662810 3.099687 1.995183 59 1 0 -0.316067 4.215017 2.428894 60 6 0 -0.468665 5.846001 0.209736 61 1 0 -1.184800 6.564364 0.638471 62 1 0 0.491731 5.946044 0.740823 63 1 0 -0.321406 6.107873 -0.850080 64 6 0 -2.354433 4.268209 -0.402298 65 1 0 -3.093466 4.980695 -0.001661 66 1 0 -2.215622 4.485110 -1.474889 67 1 0 -2.742353 3.243108 -0.290856 68 6 0 3.721900 0.739791 -0.298738 69 6 0 4.628362 -0.342646 -0.225114 70 1 0 4.227976 -1.363169 -0.156148 71 6 0 6.012947 -0.150483 -0.226812 72 1 0 6.687061 -1.009714 -0.168367 73 6 0 6.535644 1.150244 -0.299541 74 1 0 7.617551 1.309042 -0.302745 75 6 0 5.662796 2.240932 -0.362756 76 1 0 6.060730 3.258691 -0.410903 77 6 0 4.273859 2.032915 -0.360350 78 1 0 3.614551 2.906901 -0.399907 79 16 0 -3.853453 0.487467 -1.745267 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0859952 0.0718181 0.0609945 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7383.7299667707 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186996 LenP2D= 358755. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 108 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.40D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Lowest energy guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999522 0.016324 -0.003752 0.025987 Ang= 3.54 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 -0.013164 0.007676 0.003019 Ang= -1.78 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 75601200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 4474 1297. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 2468 233. Error on total polarization charges = 0.02437 SCF Done: E(RMN15L) = -4904.30576138 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186996 LenP2D= 358755. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001266679 -0.005127046 0.001980190 2 16 -0.003251655 0.001163061 -0.002655498 3 16 -0.001220929 0.000237867 0.003277265 4 16 -0.003238729 0.005464597 0.002944357 5 16 -0.001916161 0.002127150 -0.003974558 6 7 -0.000480424 0.000658063 -0.000886897 7 7 -0.001001449 -0.000068150 -0.000722316 8 7 0.000772460 0.000171470 -0.000652718 9 7 -0.000588710 -0.002059213 -0.002809375 10 7 -0.000244241 -0.002369865 0.000193567 11 7 -0.000076277 -0.000092592 -0.000085349 12 5 0.000912764 0.001310980 0.000657038 13 6 0.000629716 -0.000617496 -0.000730578 14 6 -0.000209362 -0.001169275 0.000100925 15 1 -0.000333928 0.000516949 0.000176889 16 6 0.000014081 -0.000545432 0.000323343 17 1 -0.000206625 0.000545334 0.000481079 18 6 0.001346453 -0.000982991 0.001112188 19 6 -0.000416646 -0.000573728 0.001556359 20 1 0.000077089 0.000261951 -0.000144512 21 1 0.000533398 0.000521600 0.001388328 22 1 -0.000592208 0.001012292 0.000086979 23 6 -0.000475646 0.000556536 -0.000479776 24 1 0.000419618 0.000192929 -0.000351718 25 1 -0.000081947 -0.000425904 -0.000228388 26 1 0.000190844 -0.000200922 -0.000062645 27 6 0.000694956 -0.000039412 0.000872029 28 1 0.000392050 -0.000042367 -0.000325132 29 1 -0.000413643 0.000306185 -0.000501592 30 1 -0.000342151 0.000160961 -0.000786309 31 6 -0.001457019 0.001685895 0.002375239 32 6 -0.000616819 -0.000442840 -0.000186137 33 1 0.000440490 -0.000319501 -0.000165154 34 6 -0.000182361 0.000385390 0.000085405 35 1 0.000611491 0.000239880 0.000247171 36 6 -0.000584729 0.001547878 0.002340784 37 6 -0.001049405 -0.001083400 0.000403352 38 1 0.000413956 0.000426207 0.000184980 39 1 0.000322024 -0.001478832 -0.001164288 40 1 0.001047193 -0.000098156 0.001006500 41 6 0.001136720 0.000058727 0.000217793 42 1 -0.000243555 0.000159399 -0.000509275 43 1 -0.000702134 0.000348703 -0.000404467 44 1 -0.000899483 -0.000503205 0.000004444 45 6 0.000290497 -0.001033740 0.001102783 46 1 0.000059748 0.000390092 -0.000089115 47 1 -0.000125312 0.000582491 -0.000649751 48 1 -0.000122406 0.000069259 -0.000597354 49 6 0.000185423 0.001302199 -0.000000344 50 1 -0.000128777 0.000216876 0.000001176 51 6 -0.000385606 0.000198319 0.000972787 52 1 0.000218415 -0.000069768 -0.000690526 53 6 -0.000546779 0.000497013 0.000056717 54 1 0.000675084 -0.000259976 -0.000056627 55 6 0.000051998 -0.000398407 0.000213212 56 6 -0.001000906 0.000398022 0.000097308 57 1 0.000323532 -0.000022304 0.000205872 58 1 -0.000028761 -0.000044700 0.000001205 59 1 0.000238931 -0.000551700 0.000211700 60 6 -0.000148552 0.000522191 -0.001032200 61 1 0.000316223 0.000043489 0.000358966 62 1 0.000068303 -0.000441482 0.000047952 63 1 -0.000273248 0.000118359 0.000322199 64 6 0.000035177 -0.001145290 -0.000925876 65 1 0.000351950 0.000159206 0.000373575 66 1 -0.000019612 0.000427447 0.000288073 67 1 0.000422608 -0.000243596 -0.000271984 68 6 0.000045155 0.000105217 0.000058649 69 6 0.000058329 -0.000005847 0.000197467 70 1 0.000028449 0.000131643 -0.000150994 71 6 -0.000120088 -0.000094327 -0.000244104 72 1 0.000061648 -0.000021836 0.000030569 73 6 0.000031745 -0.000078628 0.000186279 74 1 -0.000037338 0.000018683 0.000034064 75 6 -0.000006759 -0.000129765 -0.000019853 76 1 0.000043311 -0.000045511 0.000017367 77 6 0.000074068 0.000395861 -0.000017558 78 1 0.000002146 -0.000038267 0.000089390 79 16 0.008965658 -0.002770904 -0.004310549 ------------------------------------------------------------------- Cartesian Forces: Max 0.008965658 RMS 0.001189531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035569928 RMS 0.003221649 Search for a local minimum. Step number 15 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 14 13 15 DE= -2.19D-03 DEPred=-4.29D-03 R= 5.10D-01 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 1.5000D-01 8.9484D-01 Trust test= 5.10D-01 RLast= 2.98D-01 DXMaxT set to 1.50D-01 ITU= 1 -1 0 0 0 -1 1 -1 0 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00230 0.00306 0.00322 0.00332 Eigenvalues --- 0.00342 0.00390 0.00441 0.00449 0.00459 Eigenvalues --- 0.00470 0.00528 0.00543 0.00593 0.00972 Eigenvalues --- 0.01113 0.01253 0.01375 0.01404 0.01514 Eigenvalues --- 0.01537 0.01688 0.01941 0.02069 0.02153 Eigenvalues --- 0.02215 0.02238 0.02246 0.02268 0.02275 Eigenvalues --- 0.02280 0.02282 0.02294 0.02407 0.02418 Eigenvalues --- 0.02478 0.02515 0.02561 0.02596 0.02599 Eigenvalues --- 0.02608 0.02640 0.02807 0.03134 0.03986 Eigenvalues --- 0.04374 0.04543 0.04675 0.04884 0.04934 Eigenvalues --- 0.05272 0.05339 0.05368 0.05424 0.05437 Eigenvalues --- 0.05481 0.05492 0.05520 0.05550 0.05581 Eigenvalues --- 0.05591 0.05616 0.05699 0.05727 0.05771 Eigenvalues --- 0.05773 0.05833 0.05842 0.05856 0.05861 Eigenvalues --- 0.05872 0.05952 0.06025 0.06033 0.06257 Eigenvalues --- 0.07007 0.08688 0.08799 0.10122 0.12147 Eigenvalues --- 0.12742 0.13072 0.14543 0.14996 0.15017 Eigenvalues --- 0.15032 0.15331 0.15401 0.15620 0.15785 Eigenvalues --- 0.15945 0.15994 0.15996 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16009 0.16020 0.16038 Eigenvalues --- 0.16341 0.16549 0.17053 0.17484 0.18325 Eigenvalues --- 0.19907 0.20592 0.20978 0.22000 0.22007 Eigenvalues --- 0.22233 0.22793 0.22860 0.23038 0.23303 Eigenvalues --- 0.23474 0.23564 0.23617 0.24334 0.24617 Eigenvalues --- 0.24943 0.24963 0.25874 0.26312 0.26568 Eigenvalues --- 0.27139 0.27621 0.29020 0.29120 0.29173 Eigenvalues --- 0.29484 0.29905 0.29976 0.30081 0.30198 Eigenvalues --- 0.30998 0.31398 0.31605 0.32118 0.32611 Eigenvalues --- 0.32973 0.33717 0.39202 0.40634 0.42103 Eigenvalues --- 0.42538 0.44263 0.44355 0.44569 0.46606 Eigenvalues --- 0.46673 0.47581 0.47999 0.48411 0.49258 Eigenvalues --- 0.49596 0.50540 0.50739 0.51116 0.51264 Eigenvalues --- 0.51272 0.51291 0.51309 0.51319 0.51326 Eigenvalues --- 0.51338 0.51339 0.51348 0.51369 0.51376 Eigenvalues --- 0.51383 0.51393 0.51400 0.51408 0.51428 Eigenvalues --- 0.51449 0.51456 0.51466 0.51467 0.51473 Eigenvalues --- 0.51479 0.51502 0.51536 0.52246 0.53517 Eigenvalues --- 0.54426 0.56038 0.56350 0.56466 0.57197 Eigenvalues --- 0.57593 0.57603 0.57619 0.57633 0.57653 Eigenvalues --- 0.57671 0.57698 0.57719 0.57734 0.57745 Eigenvalues --- 0.57939 0.58124 0.84825 1.63695 4.61013 Eigenvalues --- 2103.91915 RFO step: Lambda=-5.62556486D-03 EMin= 1.87097439D-03 Quartic linear search produced a step of -0.24175. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.658 Iteration 1 RMS(Cart)= 0.10237381 RMS(Int)= 0.00230122 Iteration 2 RMS(Cart)= 0.00467161 RMS(Int)= 0.00015452 Iteration 3 RMS(Cart)= 0.00001073 RMS(Int)= 0.00015446 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29411 0.00657 0.00217 -0.00303 -0.00087 4.29324 R2 4.21538 0.00742 0.00440 -0.01414 -0.00974 4.20564 R3 3.61531 0.00040 0.00279 -0.01455 -0.01165 3.60366 R4 3.60484 -0.00130 0.00634 -0.04743 -0.04116 3.56368 R5 3.95341 -0.00357 -0.00078 -0.02411 -0.02489 3.92851 R6 3.86173 0.00030 -0.00516 0.02699 0.02183 3.88357 R7 3.88090 -0.00463 0.00019 -0.00205 -0.00186 3.87904 R8 2.95507 -0.00044 0.00157 -0.00326 -0.00185 2.95321 R9 2.58789 -0.00025 -0.00053 0.00821 0.00753 2.59542 R10 2.62861 -0.00066 -0.00024 0.00007 -0.00020 2.62841 R11 2.58427 0.00293 0.00067 -0.00161 -0.00092 2.58335 R12 2.64080 -0.00069 -0.00050 0.00337 0.00287 2.64367 R13 2.83408 0.00113 -0.00034 0.00622 0.00588 2.83996 R14 2.95556 0.00067 0.00046 0.00520 0.00581 2.96137 R15 2.57535 0.00144 0.00005 0.00363 0.00389 2.57925 R16 2.62489 -0.00048 -0.00036 0.00293 0.00260 2.62748 R17 2.57599 0.00132 0.00120 -0.01190 -0.01066 2.56532 R18 2.63752 0.00061 -0.00030 0.00270 0.00233 2.63985 R19 2.83056 0.00155 0.00109 -0.00813 -0.00704 2.82352 R20 2.98251 0.00026 -0.00015 0.00833 0.00818 2.99069 R21 2.52252 0.00043 -0.00055 0.00884 0.00829 2.53081 R22 2.61313 -0.00045 -0.00012 -0.00057 -0.00068 2.61245 R23 2.53664 0.00106 -0.00004 0.00801 0.00796 2.54461 R24 2.62162 -0.00037 -0.00035 -0.00032 -0.00067 2.62095 R25 2.83032 -0.00012 -0.00001 0.00337 0.00336 2.83368 R26 3.06778 0.00025 0.00005 0.00234 0.00240 3.07018 R27 2.05000 0.00020 -0.00015 0.00721 0.00706 2.05706 R28 2.56453 -0.00126 -0.00021 0.00060 0.00037 2.56490 R29 2.04693 0.00075 -0.00009 0.00683 0.00673 2.05366 R30 2.89621 -0.00094 0.00054 -0.00688 -0.00634 2.88987 R31 2.90289 -0.00010 0.00021 -0.00059 -0.00038 2.90251 R32 2.91860 -0.00020 -0.00115 0.01046 0.00931 2.92792 R33 2.08260 -0.00023 0.00021 0.00250 0.00271 2.08531 R34 2.07518 -0.00150 0.00006 0.00371 0.00378 2.07895 R35 2.08629 -0.00076 -0.00013 0.00361 0.00348 2.08977 R36 2.08313 -0.00051 0.00022 0.00229 0.00251 2.08564 R37 2.08581 -0.00039 0.00028 0.00203 0.00231 2.08812 R38 2.07657 0.00003 0.00029 0.00232 0.00261 2.07919 R39 2.08182 -0.00039 0.00016 0.00288 0.00303 2.08485 R40 2.08375 -0.00042 0.00029 0.00196 0.00225 2.08600 R41 2.07848 0.00020 0.00023 0.00234 0.00257 2.08105 R42 2.05066 0.00016 -0.00013 0.00686 0.00673 2.05739 R43 2.56946 -0.00056 -0.00041 0.00383 0.00333 2.57279 R44 2.04815 0.00044 -0.00027 0.00775 0.00748 2.05563 R45 2.89820 -0.00022 0.00020 -0.00449 -0.00429 2.89391 R46 2.90451 0.00010 0.00053 -0.00418 -0.00365 2.90085 R47 2.91474 -0.00013 -0.00062 0.00656 0.00594 2.92068 R48 2.08354 -0.00023 0.00012 0.00314 0.00326 2.08680 R49 2.08065 -0.00188 0.00031 -0.00045 -0.00013 2.08051 R50 2.07746 -0.00141 0.00065 0.00045 0.00110 2.07856 R51 2.08277 -0.00041 0.00037 0.00137 0.00174 2.08451 R52 2.07925 0.00069 -0.00046 0.00978 0.00932 2.08857 R53 2.08479 -0.00092 0.00062 -0.00098 -0.00036 2.08443 R54 2.08219 -0.00037 0.00010 0.00327 0.00336 2.08555 R55 2.08051 0.00007 -0.00007 0.00434 0.00427 2.08478 R56 2.08483 -0.00022 0.00020 0.00286 0.00306 2.08789 R57 2.05074 0.00017 -0.00016 0.00719 0.00703 2.05777 R58 2.05378 0.00024 -0.00014 0.00720 0.00705 2.06084 R59 2.58017 -0.00084 -0.00043 -0.00083 -0.00125 2.57892 R60 2.04871 0.00018 -0.00017 0.00732 0.00715 2.05586 R61 2.89273 0.00052 -0.00033 0.00499 0.00465 2.89738 R62 2.90177 0.00037 -0.00016 0.00194 0.00179 2.90356 R63 2.90285 0.00068 -0.00066 0.00727 0.00661 2.90946 R64 2.07947 -0.00038 0.00017 0.00275 0.00292 2.08239 R65 2.08337 0.00002 -0.00007 0.00258 0.00251 2.08587 R66 2.08426 -0.00048 0.00033 0.00173 0.00207 2.08633 R67 2.08102 -0.00044 0.00019 0.00257 0.00276 2.08379 R68 2.08249 -0.00041 0.00033 0.00175 0.00208 2.08458 R69 2.08168 -0.00043 0.00023 0.00257 0.00280 2.08448 R70 2.08240 -0.00050 0.00026 0.00209 0.00234 2.08475 R71 2.08450 -0.00037 0.00029 0.00208 0.00237 2.08687 R72 2.08190 -0.00015 0.00003 0.00085 0.00088 2.08278 R73 2.67165 0.00003 -0.00028 0.00182 0.00154 2.67319 R74 2.65950 0.00004 -0.00036 0.00287 0.00252 2.66202 R75 2.07572 -0.00020 0.00007 0.00548 0.00555 2.08127 R76 2.64157 -0.00018 -0.00033 0.00252 0.00219 2.64376 R77 2.06674 0.00005 0.00002 0.00612 0.00613 2.07288 R78 2.65262 -0.00023 -0.00040 0.00396 0.00356 2.65618 R79 2.06642 -0.00001 0.00000 0.00607 0.00607 2.07249 R80 2.64255 -0.00000 -0.00027 0.00211 0.00184 2.64439 R81 2.06707 -0.00004 0.00002 0.00594 0.00596 2.07303 R82 2.65399 -0.00011 -0.00033 0.00238 0.00205 2.65604 R83 2.07018 -0.00006 0.00004 0.00597 0.00601 2.07619 A1 1.81664 0.02359 0.00236 0.01199 0.01293 1.82957 A2 2.73673 -0.01020 -0.00051 -0.03267 -0.03317 2.70355 A3 1.45386 -0.00893 0.00034 -0.00053 0.00076 1.45462 A4 1.51313 -0.01925 -0.00049 -0.02791 -0.02987 1.48326 A5 1.50415 0.00359 -0.00079 -0.00053 -0.00117 1.50298 A6 2.10627 0.03557 0.00143 -0.01527 -0.01383 2.09243 A7 1.80565 -0.00514 0.00990 0.00088 0.01078 1.81643 A8 1.99857 0.03108 0.01744 -0.03437 -0.01693 1.98164 A9 2.15042 0.00053 -0.00049 0.00245 0.00175 2.15218 A10 2.19349 -0.00085 0.00053 0.00012 0.00078 2.19427 A11 1.91703 0.00037 0.00056 -0.00405 -0.00339 1.91364 A12 1.91283 -0.00061 0.00027 -0.00328 -0.00299 1.90984 A13 2.24821 0.00806 0.00328 -0.00963 -0.00638 2.24183 A14 2.11253 -0.00749 -0.00315 0.01067 0.00747 2.12000 A15 2.12580 -0.00053 0.00045 -0.00269 -0.00210 2.12370 A16 2.23814 0.00065 -0.00105 0.01114 0.00979 2.24793 A17 1.91838 -0.00007 0.00067 -0.00771 -0.00706 1.91133 A18 1.91190 -0.00092 0.00040 -0.00261 -0.00212 1.90978 A19 2.25988 0.00402 0.00068 -0.01395 -0.01333 2.24656 A20 2.11139 -0.00310 -0.00110 0.01660 0.01545 2.12684 A21 2.24062 0.00195 0.00254 0.00680 0.00936 2.24998 A22 2.16268 -0.00203 -0.00299 -0.00302 -0.00600 2.15667 A23 1.87934 0.00008 0.00031 -0.00375 -0.00344 1.87589 A24 1.88380 0.00006 0.00048 -0.00363 -0.00317 1.88062 A25 2.22557 0.00114 0.00063 0.00861 0.00924 2.23481 A26 2.17255 -0.00122 -0.00115 -0.00525 -0.00639 2.16616 A27 1.85966 0.00234 -0.00118 -0.00211 -0.00317 1.85649 A28 1.91429 0.00040 0.00234 -0.01098 -0.00888 1.90541 A29 1.93185 -0.00157 0.00074 0.00535 0.00614 1.93799 A30 1.87515 -0.00376 -0.00088 -0.00379 -0.00476 1.87039 A31 1.94894 0.00094 0.00158 0.00913 0.01063 1.95957 A32 1.93172 0.00162 -0.00253 0.00168 -0.00076 1.93096 A33 1.97628 -0.00276 -0.00000 -0.00369 -0.00374 1.97254 A34 2.43794 0.00354 0.00104 -0.00371 -0.00273 2.43521 A35 1.84836 -0.00083 -0.00087 0.00379 0.00288 1.85124 A36 2.12662 0.00035 -0.00140 0.00703 0.00565 2.13227 A37 1.87251 0.00045 -0.00017 0.00129 0.00109 1.87360 A38 2.28385 -0.00080 0.00156 -0.00834 -0.00676 2.27709 A39 1.87155 0.00054 -0.00017 0.00254 0.00235 1.87390 A40 2.12904 -0.00025 -0.00112 0.00474 0.00363 2.13268 A41 2.28245 -0.00030 0.00122 -0.00713 -0.00590 2.27656 A42 1.92294 0.00295 0.00360 -0.01324 -0.00965 1.91329 A43 1.92000 -0.00115 -0.00089 0.00461 0.00367 1.92367 A44 1.89088 -0.00176 -0.00153 0.00805 0.00652 1.89740 A45 1.95944 -0.00053 0.00197 -0.00992 -0.00795 1.95149 A46 1.86561 -0.00113 -0.00243 0.00851 0.00610 1.87171 A47 1.90292 0.00156 -0.00097 0.00289 0.00192 1.90485 A48 1.88164 -0.00028 -0.00082 0.00275 0.00193 1.88358 A49 1.97330 0.00089 0.00393 -0.01769 -0.01378 1.95952 A50 1.91575 -0.00136 -0.00076 -0.00213 -0.00290 1.91285 A51 1.89873 -0.00016 -0.00097 0.00571 0.00473 1.90346 A52 1.89022 0.00047 -0.00116 0.00599 0.00484 1.89506 A53 1.90240 0.00044 -0.00045 0.00631 0.00582 1.90822 A54 1.90375 -0.00029 0.00024 -0.00368 -0.00345 1.90030 A55 1.92402 0.00029 0.00106 -0.00509 -0.00403 1.91999 A56 1.94352 -0.00039 0.00063 -0.00189 -0.00126 1.94227 A57 1.88488 0.00010 -0.00069 0.00320 0.00250 1.88737 A58 1.90176 0.00028 -0.00068 0.00407 0.00340 1.90515 A59 1.90485 0.00003 -0.00063 0.00364 0.00302 1.90786 A60 1.88345 0.00047 -0.00129 0.00830 0.00702 1.89047 A61 1.93448 -0.00030 0.00066 -0.00438 -0.00373 1.93075 A62 1.97355 -0.00119 0.00210 -0.01133 -0.00924 1.96431 A63 1.89254 0.00014 -0.00040 0.00178 0.00139 1.89393 A64 1.87338 0.00052 -0.00063 0.00197 0.00136 1.87474 A65 1.90378 0.00044 -0.00060 0.00435 0.00373 1.90751 A66 2.04449 -0.00197 -0.00129 0.01107 0.00941 2.05390 A67 2.38139 0.00192 0.00261 -0.02415 -0.02172 2.35967 A68 1.85368 -0.00002 -0.00106 0.00966 0.00847 1.86215 A69 2.12984 0.00037 -0.00125 0.00590 0.00461 2.13445 A70 1.86947 0.00023 0.00003 0.00094 0.00102 1.87050 A71 2.28381 -0.00059 0.00121 -0.00674 -0.00557 2.27824 A72 1.87015 0.00084 -0.00005 0.00019 0.00011 1.87026 A73 2.12868 -0.00004 -0.00055 0.00363 0.00310 2.13179 A74 2.28435 -0.00080 0.00060 -0.00383 -0.00321 2.28113 A75 1.95305 0.00254 -0.00081 0.01267 0.01142 1.96446 A76 1.90467 -0.00084 0.00292 -0.02746 -0.02460 1.88007 A77 1.87740 -0.00134 0.00074 0.00162 0.00244 1.87984 A78 1.92320 -0.00174 0.00280 -0.02708 -0.02441 1.89878 A79 1.88442 -0.00017 -0.00179 0.00944 0.00776 1.89218 A80 1.92046 0.00160 -0.00413 0.03295 0.02896 1.94942 A81 1.87113 -0.00057 -0.00023 -0.00197 -0.00220 1.86893 A82 1.93925 0.00051 0.00062 -0.00277 -0.00216 1.93709 A83 1.96443 -0.00017 0.00143 -0.00854 -0.00712 1.95731 A84 1.88970 -0.00002 -0.00067 0.00275 0.00208 1.89178 A85 1.89333 0.00030 -0.00108 0.00684 0.00575 1.89908 A86 1.90383 -0.00006 -0.00020 0.00424 0.00403 1.90787 A87 1.89713 0.00036 -0.00021 0.00258 0.00232 1.89945 A88 1.93048 -0.00109 0.00186 -0.01710 -0.01523 1.91525 A89 1.93949 0.00087 -0.00116 0.01359 0.01242 1.95191 A90 1.90496 0.00008 0.00025 -0.00260 -0.00238 1.90258 A91 1.88449 -0.00025 -0.00074 0.00319 0.00239 1.88688 A92 1.90641 0.00004 -0.00006 0.00060 0.00059 1.90700 A93 1.89511 0.00060 -0.00259 0.01718 0.01464 1.90974 A94 1.96396 -0.00085 0.00337 -0.01918 -0.01587 1.94809 A95 1.93016 -0.00072 0.00179 -0.01294 -0.01122 1.91894 A96 1.87814 0.00042 -0.00191 0.01038 0.00852 1.88666 A97 1.89262 0.00022 -0.00066 0.00348 0.00286 1.89548 A98 1.90189 0.00039 -0.00028 0.00251 0.00205 1.90394 A99 1.91545 -0.00066 -0.00049 0.00108 0.00054 1.91600 A100 2.17261 0.00037 -0.00016 0.00134 0.00116 2.17378 A101 2.19498 0.00028 0.00056 -0.00260 -0.00206 2.19292 A102 2.10774 0.00044 -0.00182 0.00800 0.00619 2.11393 A103 1.88282 0.00043 0.00005 0.00324 0.00328 1.88611 A104 2.29262 -0.00087 0.00173 -0.01122 -0.00948 2.28314 A105 1.86308 0.00011 -0.00030 0.00335 0.00300 1.86608 A106 2.12111 0.00065 -0.00150 0.00793 0.00641 2.12752 A107 2.29898 -0.00077 0.00181 -0.01133 -0.00953 2.28945 A108 1.90853 -0.00007 0.00027 -0.00327 -0.00300 1.90553 A109 1.88722 0.00031 0.00013 0.00086 0.00099 1.88820 A110 1.88085 -0.00043 -0.00063 0.00275 0.00212 1.88297 A111 1.92219 -0.00001 -0.00020 0.00110 0.00091 1.92310 A112 1.92399 0.00049 -0.00005 0.00512 0.00507 1.92905 A113 1.94002 -0.00031 0.00048 -0.00662 -0.00614 1.93388 A114 1.88248 0.00008 -0.00058 0.00205 0.00148 1.88395 A115 1.94585 -0.00004 0.00126 -0.00351 -0.00225 1.94359 A116 1.94673 -0.00017 0.00076 -0.00390 -0.00314 1.94359 A117 1.88767 -0.00003 -0.00046 0.00080 0.00034 1.88801 A118 1.88697 0.00020 -0.00076 0.00380 0.00304 1.89001 A119 1.91203 -0.00002 -0.00032 0.00114 0.00081 1.91285 A120 1.89703 -0.00017 -0.00021 -0.00004 -0.00025 1.89677 A121 1.93443 -0.00009 0.00084 -0.00468 -0.00384 1.93059 A122 1.94988 -0.00009 0.00107 -0.00534 -0.00427 1.94561 A123 1.89641 0.00015 -0.00049 0.00277 0.00227 1.89868 A124 1.88223 0.00016 -0.00075 0.00398 0.00323 1.88546 A125 1.90241 0.00006 -0.00054 0.00374 0.00319 1.90560 A126 1.90134 -0.00004 -0.00038 0.00156 0.00118 1.90252 A127 1.94032 -0.00059 0.00066 -0.00351 -0.00285 1.93747 A128 1.92649 0.00045 0.00065 0.00027 0.00092 1.92741 A129 1.88681 0.00032 -0.00084 0.00487 0.00403 1.89084 A130 1.90571 -0.00000 -0.00026 0.00012 -0.00014 1.90557 A131 1.90248 -0.00013 0.00012 -0.00315 -0.00304 1.89944 A132 2.07345 -0.00025 0.00001 -0.00025 -0.00024 2.07321 A133 2.16551 0.00036 0.00017 -0.00094 -0.00077 2.16474 A134 2.04240 -0.00010 -0.00016 0.00112 0.00097 2.04336 A135 2.07247 0.00004 -0.00032 0.00194 0.00162 2.07410 A136 2.12911 0.00004 0.00051 -0.00298 -0.00247 2.12665 A137 2.08156 -0.00007 -0.00019 0.00105 0.00086 2.08242 A138 2.09723 -0.00004 0.00045 -0.00237 -0.00191 2.09532 A139 2.09011 0.00006 -0.00047 0.00255 0.00207 2.09218 A140 2.09584 -0.00002 0.00002 -0.00018 -0.00016 2.09568 A141 2.09802 -0.00001 -0.00024 0.00114 0.00090 2.09892 A142 2.08594 -0.00001 0.00009 -0.00049 -0.00040 2.08555 A143 2.09921 0.00002 0.00015 -0.00065 -0.00050 2.09871 A144 2.09512 -0.00000 -0.00011 0.00065 0.00054 2.09566 A145 2.09636 -0.00000 0.00026 -0.00166 -0.00140 2.09496 A146 2.09170 0.00001 -0.00015 0.00101 0.00086 2.09256 A147 2.12238 0.00002 -0.00024 0.00148 0.00124 2.12363 A148 2.09277 -0.00009 0.00041 -0.00254 -0.00213 2.09064 A149 2.06800 0.00007 -0.00017 0.00108 0.00091 2.06891 A150 3.27050 0.01466 0.00270 0.01146 0.01370 3.28419 A151 3.13081 -0.00662 0.00361 -0.05517 -0.05202 3.07879 D1 -0.60890 -0.00835 0.01370 -0.12361 -0.11004 -0.71894 D2 -2.62937 -0.00215 0.00943 -0.02926 -0.02001 -2.64938 D3 2.54348 -0.00173 0.01009 -0.06844 -0.05802 2.48546 D4 0.10606 0.01304 0.00979 0.07357 0.08342 0.18947 D5 2.88438 0.00243 0.01013 0.02667 0.03674 2.92113 D6 0.00724 0.00323 0.00122 -0.02754 -0.02590 -0.01867 D7 2.89031 0.00251 0.00211 -0.04936 -0.04675 2.84356 D8 -2.06899 -0.00005 -0.00351 0.05222 0.04801 -2.02098 D9 0.81408 -0.00077 -0.00263 0.03041 0.02717 0.84125 D10 1.10835 0.00028 0.00076 0.01069 0.01153 1.11988 D11 -2.29176 -0.00044 0.00165 -0.01112 -0.00931 -2.30108 D12 1.80014 -0.00779 0.00125 -0.04330 -0.04235 1.75779 D13 -1.23492 -0.00665 -0.00276 0.00582 0.00254 -1.23238 D14 -0.97998 0.00104 0.00160 -0.00711 -0.00562 -0.98560 D15 2.26815 0.00219 -0.00242 0.04200 0.03927 2.30742 D16 0.91373 0.01213 -0.03521 -0.03633 -0.07154 0.84219 D17 -0.58200 0.00153 -0.00333 0.03017 0.02681 -0.55519 D18 1.44252 -0.00143 -0.00384 0.01901 0.01513 1.45765 D19 -2.70424 -0.00016 -0.00495 0.01728 0.01224 -2.69200 D20 2.31130 0.00183 0.00017 0.02151 0.02172 2.33301 D21 -1.94737 -0.00113 -0.00034 0.01036 0.01004 -1.93733 D22 0.18906 0.00014 -0.00145 0.00862 0.00715 0.19621 D23 -0.44850 -0.00057 0.00041 -0.02197 -0.02147 -0.46997 D24 2.86594 -0.00087 -0.00043 -0.00661 -0.00696 2.85898 D25 2.90694 -0.00067 -0.00263 -0.01489 -0.01750 2.88944 D26 -0.06180 -0.00097 -0.00347 0.00047 -0.00300 -0.06480 D27 0.23412 0.00012 -0.00204 0.01030 0.00823 0.24234 D28 -2.88780 0.00010 -0.00185 0.01122 0.00933 -2.87847 D29 -3.12784 0.00043 0.00094 0.00334 0.00427 -3.12357 D30 0.03343 0.00041 0.00113 0.00426 0.00537 0.03881 D31 -2.82781 0.00210 0.00362 0.01630 0.01990 -2.80792 D32 0.06701 0.00118 0.00453 -0.00515 -0.00062 0.06639 D33 0.46351 0.00314 0.00064 0.03259 0.03316 0.49667 D34 -2.92484 0.00222 0.00154 0.01113 0.01264 -2.91220 D35 -0.04779 -0.00100 -0.00396 0.00794 0.00398 -0.04381 D36 3.10979 -0.00048 -0.00119 -0.00110 -0.00231 3.10748 D37 2.95772 -0.00044 -0.00069 -0.00878 -0.00950 2.94822 D38 -0.16788 0.00008 0.00208 -0.01782 -0.01579 -0.18367 D39 0.15487 0.00164 0.01613 0.01711 0.03324 0.18811 D40 -2.01447 0.00107 0.01172 0.03566 0.04740 -1.96707 D41 2.19011 0.00091 0.01431 0.02464 0.03892 2.22904 D42 -2.82196 0.00207 0.01255 0.03632 0.04888 -2.77308 D43 1.29189 0.00150 0.00814 0.05487 0.06303 1.35492 D44 -0.78672 0.00134 0.01073 0.04384 0.05456 -0.73216 D45 0.74716 0.00013 0.00527 -0.01955 -0.01445 0.73271 D46 -1.30344 0.00036 0.00359 -0.00384 -0.00025 -1.30369 D47 2.85850 0.00025 0.00633 -0.00901 -0.00267 2.85583 D48 -2.34520 -0.00136 0.00288 -0.04064 -0.03815 -2.38335 D49 1.88739 -0.00114 0.00121 -0.02493 -0.02396 1.86343 D50 -0.23386 -0.00124 0.00395 -0.03011 -0.02638 -0.26024 D51 0.16215 -0.00166 -0.00434 0.01022 0.00620 0.16835 D52 -3.05582 -0.00232 -0.00126 -0.02709 -0.02862 -3.08444 D53 -3.02057 -0.00039 -0.00238 0.02831 0.02622 -2.99436 D54 0.04464 -0.00105 0.00069 -0.00900 -0.00860 0.03604 D55 -0.06122 0.00126 0.00086 0.01753 0.01858 -0.04264 D56 3.06967 0.00197 0.00020 0.02560 0.02622 3.09589 D57 3.12487 -0.00008 -0.00129 -0.00159 -0.00287 3.12200 D58 -0.02741 0.00064 -0.00196 0.00649 0.00476 -0.02265 D59 2.99784 -0.00006 0.00449 -0.03691 -0.03191 2.96593 D60 -0.04505 0.00110 0.00080 0.00829 0.00930 -0.03575 D61 -0.13941 -0.00086 0.00652 -0.04736 -0.04041 -0.17981 D62 3.10089 0.00030 0.00282 -0.00216 0.00081 3.10169 D63 0.02892 -0.00070 -0.00198 -0.00472 -0.00673 0.02220 D64 -3.11640 -0.00049 0.00089 -0.00641 -0.00559 -3.12199 D65 -3.11658 0.00003 -0.00379 0.00460 0.00100 -3.11558 D66 0.02129 0.00025 -0.00092 0.00291 0.00213 0.02342 D67 -0.08476 0.00067 -0.00877 0.00657 -0.00201 -0.08677 D68 2.04840 -0.00042 -0.00369 -0.03835 -0.04203 2.00637 D69 -2.15172 0.00026 -0.00658 -0.01332 -0.01985 -2.17157 D70 3.06160 -0.00021 -0.00656 -0.00486 -0.01139 3.05021 D71 -1.08842 -0.00130 -0.00148 -0.04978 -0.05142 -1.13984 D72 0.99465 -0.00063 -0.00437 -0.02475 -0.02924 0.96541 D73 0.11317 -0.00155 -0.00267 -0.04399 -0.04670 0.06647 D74 2.12785 -0.00063 -0.00334 -0.05424 -0.05749 2.07036 D75 -2.02334 -0.00091 -0.00348 -0.04443 -0.04795 -2.07129 D76 -2.98831 -0.00136 0.00155 -0.04508 -0.04357 -3.03188 D77 -0.97362 -0.00045 0.00088 -0.05533 -0.05436 -1.02798 D78 1.15837 -0.00073 0.00074 -0.04552 -0.04483 1.11355 D79 -3.12888 0.00080 0.00691 0.00701 0.01392 -3.11496 D80 -0.00442 0.00000 0.00288 -0.00380 -0.00096 -0.00538 D81 -0.02223 0.00059 0.00313 0.00793 0.01108 -0.01115 D82 3.10223 -0.00021 -0.00090 -0.00288 -0.00380 3.09843 D83 -0.01892 -0.00025 -0.00256 -0.00693 -0.00954 -0.02846 D84 3.12171 -0.00013 -0.00665 0.00291 -0.00375 3.11796 D85 -3.12750 -0.00015 0.00082 -0.00805 -0.00727 -3.13478 D86 0.01313 -0.00003 -0.00327 0.00179 -0.00148 0.01164 D87 0.02264 -0.00091 -0.00179 -0.01446 -0.01625 0.00639 D88 -3.10155 -0.00010 0.00232 -0.00352 -0.00121 -3.10276 D89 3.11149 -0.00122 -0.00252 -0.02018 -0.02274 3.08875 D90 -0.01270 -0.00040 0.00159 -0.00924 -0.00770 -0.02040 D91 -0.01391 0.00086 -0.00029 0.01518 0.01491 0.00100 D92 3.12358 0.00018 -0.00025 0.00381 0.00348 3.12706 D93 -3.10475 0.00106 0.00035 0.02017 0.02050 -3.08426 D94 0.03274 0.00038 0.00039 0.00880 0.00907 0.04181 D95 0.12239 -0.00068 0.00056 -0.05869 -0.05812 0.06427 D96 2.21547 -0.00054 0.00055 -0.05874 -0.05818 2.15729 D97 -1.96909 -0.00099 0.00084 -0.06460 -0.06375 -2.03284 D98 -3.08009 -0.00098 -0.00022 -0.06516 -0.06539 3.13771 D99 -0.98701 -0.00084 -0.00023 -0.06521 -0.06545 -1.05245 D100 1.11162 -0.00129 0.00006 -0.07107 -0.07102 1.04060 D101 1.10980 0.00074 0.00048 0.00580 0.00644 1.11625 D102 -1.96483 0.00068 0.00001 0.00708 0.00725 -1.95758 D103 -0.95897 -0.00176 0.00044 -0.00096 -0.00064 -0.95961 D104 2.24958 -0.00183 -0.00003 0.00032 0.00017 2.24975 D105 -3.04716 0.00128 0.00221 -0.00333 -0.00115 -3.04831 D106 0.16140 0.00121 0.00174 -0.00205 -0.00034 0.16105 D107 0.00858 0.00039 0.00170 -0.00736 -0.00567 0.00292 D108 3.13227 -0.00018 -0.00144 0.00293 0.00146 3.13373 D109 -3.11091 0.00035 0.00196 -0.00659 -0.00464 -3.11555 D110 0.01277 -0.00023 -0.00119 0.00370 0.00248 0.01526 D111 3.09780 -0.00070 -0.00068 0.00170 0.00099 3.09879 D112 -1.08584 -0.00054 -0.00001 -0.00027 -0.00031 -1.08614 D113 1.04235 -0.00035 0.00158 -0.00588 -0.00431 1.03804 D114 -1.03897 -0.00041 0.00225 -0.00896 -0.00669 -1.04566 D115 1.06058 -0.00025 0.00292 -0.01093 -0.00799 1.05258 D116 -3.09443 -0.00006 0.00451 -0.01654 -0.01200 -3.10642 D117 1.04685 0.00047 0.00063 -0.00570 -0.00507 1.04178 D118 -3.13679 0.00063 0.00131 -0.00767 -0.00637 3.14003 D119 -1.00861 0.00082 0.00289 -0.01328 -0.01037 -1.01898 D120 -3.10236 0.00153 0.00024 0.00125 0.00149 -3.10087 D121 -1.03557 0.00165 0.00018 -0.00010 0.00007 -1.03550 D122 1.08134 0.00162 0.00053 -0.00022 0.00030 1.08165 D123 1.03276 -0.00106 -0.00516 0.02192 0.01676 1.04952 D124 3.09955 -0.00095 -0.00523 0.02057 0.01535 3.11489 D125 -1.06673 -0.00098 -0.00487 0.02044 0.01558 -1.05115 D126 -1.03113 -0.00035 -0.00271 0.01553 0.01282 -1.01831 D127 1.03566 -0.00023 -0.00278 0.01418 0.01140 1.04706 D128 -3.13062 -0.00026 -0.00242 0.01405 0.01163 -3.11898 D129 -3.05647 -0.00104 -0.00798 0.02807 0.02008 -3.03639 D130 -0.98658 -0.00075 -0.00887 0.03278 0.02389 -0.96269 D131 1.15740 -0.00128 -0.00760 0.02693 0.01933 1.17674 D132 -0.98455 0.00090 -0.00586 0.02135 0.01549 -0.96906 D133 1.08534 0.00118 -0.00675 0.02606 0.01931 1.10465 D134 -3.05386 0.00066 -0.00548 0.02021 0.01475 -3.03911 D135 1.13737 0.00048 -0.00547 0.01612 0.01065 1.14802 D136 -3.07593 0.00077 -0.00636 0.02083 0.01447 -3.06147 D137 -0.93194 0.00024 -0.00509 0.01498 0.00990 -0.92204 D138 -0.00094 0.00004 0.00234 -0.00092 0.00128 0.00034 D139 -3.13836 -0.00020 -0.00089 0.00096 -0.00000 -3.13836 D140 3.12866 0.00085 0.00157 0.00825 0.00987 3.13853 D141 -0.00875 0.00061 -0.00166 0.01012 0.00858 -0.00017 D142 -3.06448 0.00013 -0.00181 0.00007 -0.00185 -3.06633 D143 -1.00280 0.00005 -0.00241 0.00065 -0.00186 -1.00467 D144 1.13819 0.00023 -0.00117 -0.00206 -0.00334 1.13486 D145 1.09616 0.00068 -0.00698 0.04536 0.03841 1.13458 D146 -3.12534 0.00060 -0.00758 0.04594 0.03840 -3.08694 D147 -0.98434 0.00078 -0.00634 0.04323 0.03692 -0.94742 D148 -1.00171 -0.00014 -0.00249 0.01540 0.01299 -0.98872 D149 1.05998 -0.00022 -0.00309 0.01599 0.01297 1.07295 D150 -3.08221 -0.00004 -0.00185 0.01327 0.01150 -3.07072 D151 3.09008 -0.00056 -0.00172 0.02214 0.02015 3.11023 D152 -1.10194 -0.00090 -0.00041 0.01021 0.00954 -1.09240 D153 1.01863 -0.00100 -0.00000 0.00850 0.00818 1.02682 D154 -1.04207 0.00092 0.00114 0.00192 0.00334 -1.03873 D155 1.04909 0.00058 0.00245 -0.01001 -0.00727 1.04183 D156 -3.11352 0.00048 0.00286 -0.01173 -0.00863 -3.12214 D157 1.03393 0.00062 -0.00191 0.01726 0.01536 1.04929 D158 3.12509 0.00029 -0.00060 0.00533 0.00476 3.12985 D159 -1.03752 0.00019 -0.00019 0.00361 0.00340 -1.03412 D160 3.09539 0.00102 0.00062 0.00666 0.00718 3.10257 D161 -1.11068 0.00142 -0.00143 0.01916 0.01756 -1.09312 D162 1.02079 0.00080 0.00197 -0.00049 0.00142 1.02222 D163 0.98475 -0.00115 0.00217 -0.01469 -0.01238 0.97237 D164 3.06187 -0.00076 0.00013 -0.00220 -0.00200 3.05987 D165 -1.08984 -0.00137 0.00352 -0.02185 -0.01814 -1.10798 D166 -1.11483 0.00012 0.00224 -0.00693 -0.00470 -1.11954 D167 0.96228 0.00052 0.00020 0.00557 0.00568 0.96796 D168 3.09375 -0.00009 0.00359 -0.01408 -0.01046 3.08329 D169 0.00051 -0.00050 0.00216 -0.01036 -0.00823 -0.00772 D170 -3.13640 0.00027 0.00213 0.00257 0.00460 -3.13180 D171 3.14100 -0.00037 -0.00258 0.00092 -0.00167 3.13933 D172 0.00409 0.00041 -0.00261 0.01384 0.01116 0.01525 D173 3.13995 0.00019 0.00070 -0.00211 -0.00141 3.13854 D174 -1.07331 0.00017 0.00050 -0.00189 -0.00138 -1.07469 D175 1.07036 -0.00000 0.00155 -0.00577 -0.00421 1.06615 D176 1.06849 -0.00014 0.00050 -0.00183 -0.00133 1.06715 D177 3.13842 -0.00016 0.00030 -0.00161 -0.00131 3.13711 D178 -1.00110 -0.00033 0.00135 -0.00549 -0.00414 -1.00524 D179 -1.07848 -0.00008 0.00006 0.00232 0.00238 -1.07610 D180 0.99145 -0.00009 -0.00013 0.00254 0.00241 0.99385 D181 3.13511 -0.00027 0.00092 -0.00134 -0.00042 3.13469 D182 -3.13282 -0.00015 -0.00117 0.00506 0.00389 -3.12893 D183 -1.04984 -0.00013 -0.00141 0.00562 0.00421 -1.04563 D184 1.07551 -0.00017 -0.00075 0.00341 0.00266 1.07817 D185 -1.04835 -0.00004 -0.00088 0.00226 0.00137 -1.04698 D186 1.03463 -0.00003 -0.00111 0.00281 0.00170 1.03633 D187 -3.12320 -0.00007 -0.00046 0.00060 0.00014 -3.12306 D188 1.08920 0.00037 -0.00076 0.00501 0.00425 1.09345 D189 -3.11100 0.00039 -0.00099 0.00557 0.00457 -3.10644 D190 -0.98564 0.00034 -0.00034 0.00335 0.00301 -0.98263 D191 -3.12992 -0.00003 -0.00017 -0.01142 -0.01158 -3.14150 D192 -1.05247 -0.00002 -0.00104 -0.00657 -0.00760 -1.06007 D193 1.06098 -0.00027 -0.00001 -0.01271 -0.01271 1.04827 D194 1.07160 0.00003 -0.00009 -0.01205 -0.01215 1.05945 D195 -3.13413 0.00004 -0.00096 -0.00720 -0.00817 3.14088 D196 -1.02069 -0.00022 0.00007 -0.01334 -0.01328 -1.03397 D197 -1.06491 -0.00010 -0.00013 -0.01248 -0.01260 -1.07751 D198 1.01254 -0.00009 -0.00100 -0.00763 -0.00862 1.00392 D199 3.12598 -0.00034 0.00004 -0.01377 -0.01373 3.11225 D200 0.04175 -0.00007 -0.00072 0.00422 0.00350 0.04525 D201 -3.09073 -0.00012 -0.00048 0.00280 0.00232 -3.08841 D202 3.12109 0.00001 -0.00028 0.00296 0.00269 3.12378 D203 -0.01139 -0.00004 -0.00003 0.00154 0.00151 -0.00988 D204 3.08695 0.00011 0.00039 -0.00240 -0.00202 3.08493 D205 -0.04619 0.00005 0.00095 -0.00550 -0.00456 -0.05074 D206 0.01122 0.00005 -0.00008 -0.00110 -0.00118 0.01004 D207 -3.12191 -0.00001 0.00048 -0.00420 -0.00372 -3.12563 D208 3.14124 0.00004 -0.00016 0.00073 0.00057 -3.14138 D209 0.00318 0.00002 -0.00010 0.00039 0.00029 0.00347 D210 0.00880 -0.00001 0.00009 -0.00070 -0.00062 0.00818 D211 -3.12926 -0.00003 0.00015 -0.00104 -0.00089 -3.13016 D212 -3.14015 -0.00001 0.00038 -0.00313 -0.00276 3.14028 D213 0.00561 -0.00001 0.00033 -0.00278 -0.00245 0.00316 D214 0.00498 -0.00003 0.00044 -0.00347 -0.00303 0.00195 D215 -3.13245 -0.00003 0.00039 -0.00312 -0.00272 -3.13517 D216 3.13234 0.00003 -0.00035 0.00271 0.00236 3.13470 D217 -0.00576 0.00002 -0.00044 0.00320 0.00276 -0.00300 D218 -0.00509 0.00003 -0.00039 0.00306 0.00267 -0.00242 D219 3.14001 0.00002 -0.00048 0.00355 0.00306 -3.14012 D220 -0.00291 -0.00004 0.00032 -0.00123 -0.00092 -0.00382 D221 3.13034 0.00002 -0.00023 0.00181 0.00158 3.13192 D222 -3.14101 -0.00005 0.00022 -0.00074 -0.00052 -3.14153 D223 -0.00776 0.00001 -0.00032 0.00230 0.00198 -0.00578 Item Value Threshold Converged? Maximum Force 0.035570 0.000450 NO RMS Force 0.003222 0.000300 NO Maximum Displacement 0.588498 0.001800 NO RMS Displacement 0.104107 0.001200 NO Predicted change in Energy=-3.135335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.717657 -0.694328 0.087256 2 16 0 -1.735739 0.399102 -1.624285 3 16 0 -4.516966 -0.347064 0.000382 4 16 0 -3.658539 0.813795 1.462887 5 16 0 -1.897035 -0.147978 1.893783 6 7 0 1.771283 -0.197861 1.150198 7 7 0 0.913082 -1.695204 2.497771 8 7 0 1.685003 -0.534483 -1.331263 9 7 0 0.457674 -2.040598 -2.328998 10 7 0 1.263153 1.783008 -0.395542 11 7 0 -0.151703 3.437753 -0.100191 12 5 0 2.130567 0.471599 -0.215452 13 6 0 0.696867 -1.036471 1.319572 14 6 0 2.605547 -0.276729 2.260320 15 1 0 3.512706 0.318651 2.347051 16 6 0 2.075806 -1.202446 3.099757 17 1 0 2.424775 -1.560751 4.064573 18 6 0 0.205601 -2.907906 3.033823 19 6 0 -0.670732 -3.517217 1.938650 20 1 0 -1.140922 -4.427988 2.347466 21 1 0 -1.458108 -2.826480 1.602170 22 1 0 -0.040961 -3.802813 1.075663 23 6 0 -0.612907 -2.537524 4.279607 24 1 0 -1.088348 -3.450035 4.678823 25 1 0 0.052127 -2.126361 5.060418 26 1 0 -1.392773 -1.799265 4.040127 27 6 0 1.264494 -3.971251 3.419364 28 1 0 0.737506 -4.896363 3.708547 29 1 0 1.920842 -4.195549 2.560634 30 1 0 1.881198 -3.661272 4.277459 31 6 0 0.500926 -1.209240 -1.256706 32 6 0 2.364143 -0.914238 -2.483554 33 1 0 3.327765 -0.488220 -2.757894 34 6 0 1.601914 -1.853580 -3.108231 35 1 0 1.770318 -2.404838 -4.030752 36 6 0 -0.595400 -3.033568 -2.699822 37 6 0 -1.689361 -3.154904 -1.635075 38 1 0 -2.370671 -3.960777 -1.960390 39 1 0 -1.261320 -3.434422 -0.660004 40 1 0 -2.266607 -2.225014 -1.525844 41 6 0 -1.234993 -2.567138 -4.015037 42 1 0 -1.994358 -3.305511 -4.323168 43 1 0 -1.725049 -1.587918 -3.865050 44 1 0 -0.491350 -2.481607 -4.825199 45 6 0 0.090101 -4.410119 -2.854559 46 1 0 -0.670490 -5.174452 -3.089692 47 1 0 0.833704 -4.404548 -3.669494 48 1 0 0.590938 -4.690049 -1.910355 49 6 0 0.400339 2.345124 0.460705 50 1 0 0.164202 1.950444 1.447733 51 6 0 1.250882 2.538374 -1.553312 52 1 0 1.874402 2.271223 -2.407213 53 6 0 0.378315 3.572382 -1.374781 54 1 0 0.077530 4.378778 -2.040224 55 6 0 -1.210065 4.334355 0.469487 56 6 0 -1.545634 3.875828 1.893542 57 1 0 -2.321269 4.548970 2.293005 58 1 0 -1.945531 2.847044 1.900903 59 1 0 -0.662513 3.934594 2.553501 60 6 0 -0.662460 5.769813 0.489892 61 1 0 -1.430077 6.434510 0.919860 62 1 0 0.247398 5.829617 1.110727 63 1 0 -0.431360 6.128365 -0.527344 64 6 0 -2.451266 4.235432 -0.436089 65 1 0 -3.243082 4.889393 -0.033084 66 1 0 -2.218520 4.564693 -1.464171 67 1 0 -2.821069 3.197718 -0.470037 68 6 0 3.715811 0.818094 -0.295987 69 6 0 4.647759 -0.245821 -0.270813 70 1 0 4.271914 -1.280638 -0.240967 71 6 0 6.028141 -0.018257 -0.273374 72 1 0 6.724602 -0.865479 -0.253612 73 6 0 6.520651 1.298005 -0.297346 74 1 0 7.601530 1.483709 -0.298248 75 6 0 5.621250 2.369900 -0.314602 76 1 0 5.995220 3.401118 -0.326816 77 6 0 4.236931 2.126744 -0.311571 78 1 0 3.552951 2.986533 -0.316057 79 16 0 -3.811164 0.478020 -1.714388 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0868298 0.0724935 0.0616612 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7414.8184992987 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187360 LenP2D= 359783. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.56D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999760 -0.019018 -0.004614 -0.009882 Ang= -2.51 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73329408. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1696. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 525 63. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1696. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 525 63. Error on total polarization charges = 0.02437 SCF Done: E(RMN15L) = -4904.30596851 A.U. after 14 cycles NFock= 14 Conv=0.15D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187360 LenP2D= 359783. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000845675 -0.000563752 0.000782076 2 16 -0.002346378 0.002393393 -0.002783951 3 16 -0.001866820 0.002784539 0.002879873 4 16 -0.000725610 -0.003448146 0.000679038 5 16 -0.002053327 -0.001102590 -0.000425241 6 7 -0.002024154 -0.000081311 0.001999821 7 7 0.000367552 0.001672034 0.000301219 8 7 0.001202966 -0.000422992 0.000640164 9 7 0.001124732 0.002140291 0.000245797 10 7 -0.002915196 -0.000690791 -0.002057518 11 7 0.001742184 0.001324786 0.001954507 12 5 -0.001007609 -0.000419879 -0.000419498 13 6 0.003080513 0.002162371 -0.002538933 14 6 0.000801406 0.000472761 -0.000219399 15 1 -0.000788783 -0.001894073 0.001078413 16 6 -0.001741748 0.001117508 0.002076835 17 1 0.000430057 -0.001636079 -0.000721636 18 6 0.000729671 0.000286167 0.001771445 19 6 -0.000232405 -0.001217629 0.001561841 20 1 0.000459740 0.000110240 -0.001253442 21 1 0.000558887 0.000274207 0.001711859 22 1 -0.001552234 -0.000053513 -0.000126529 23 6 -0.000817417 0.001621938 -0.000132421 24 1 0.000446158 0.000681808 -0.001037179 25 1 -0.000265434 -0.000963623 -0.000109892 26 1 0.000703131 0.000804417 0.001526340 27 6 0.000118190 -0.000275784 -0.001848811 28 1 0.000258922 0.000005817 -0.001830055 29 1 -0.001117725 0.000638195 -0.000157640 30 1 0.000302070 -0.000578915 -0.000301481 31 6 -0.000693850 0.002831478 -0.000318563 32 6 0.000052764 -0.000206963 -0.000997362 33 1 -0.001434598 -0.001056680 0.000982085 34 6 0.002121152 -0.000763695 0.000123220 35 1 -0.001761541 0.001456059 -0.000227375 36 6 0.001384500 -0.001790456 0.000151746 37 6 -0.001263906 0.001298252 0.002027687 38 1 0.000116082 0.001269100 -0.000809219 39 1 0.000022676 -0.002280886 -0.001080772 40 1 0.000459943 -0.000609619 0.001592323 41 6 0.001213714 -0.004006147 -0.000263720 42 1 0.000277830 0.000251617 -0.000700410 43 1 0.001800862 0.000101923 0.002123760 44 1 -0.000473634 0.000153300 0.000306231 45 6 0.000466721 -0.000870661 -0.002120618 46 1 -0.000001205 0.001212221 -0.001615233 47 1 -0.001239713 0.000150165 0.001256994 48 1 0.000480017 -0.000881183 -0.000707380 49 6 0.000136189 -0.000157971 -0.000420067 50 1 0.001614366 -0.000644187 -0.001699925 51 6 0.002474033 -0.000764305 -0.000011702 52 1 -0.002266517 0.000489260 0.000163199 53 6 0.000006892 -0.002199213 -0.002002691 54 1 -0.000177058 0.001145174 0.002110607 55 6 -0.001050939 0.000187602 0.000697163 56 6 -0.000426357 -0.000508052 0.000351961 57 1 0.001150995 0.000397884 0.000379771 58 1 0.000653635 0.002590187 -0.003083422 59 1 -0.000171990 -0.001042441 -0.000359884 60 6 0.000167658 0.000600322 -0.000580783 61 1 0.001219374 0.000213432 0.000604827 62 1 -0.000046966 -0.001023662 -0.000518977 63 1 -0.000630003 0.000601280 0.000688315 64 6 0.000388454 -0.000203792 0.000315452 65 1 0.001280023 0.000664972 0.000463341 66 1 -0.001376053 0.000517946 0.000565472 67 1 -0.000100375 0.000336313 -0.000132298 68 6 0.000135117 -0.000485324 0.000370225 69 6 0.000257696 -0.000535452 0.000425293 70 1 0.000000908 0.000967217 -0.001868285 71 6 0.000840936 0.000696357 0.000464733 72 1 -0.001215319 -0.000521344 -0.001606687 73 6 0.000651159 0.000366712 0.000676022 74 1 -0.001226195 -0.001751769 0.000481997 75 6 -0.000238038 0.000144140 -0.000599714 76 1 -0.000002671 -0.001051271 0.001906245 77 6 -0.000668082 0.000060892 -0.000998373 78 1 0.001404239 0.001068405 0.001763367 79 16 0.003661414 -0.001558536 -0.001514181 ------------------------------------------------------------------- Cartesian Forces: Max 0.004006147 RMS 0.001258821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014369155 RMS 0.002287775 Search for a local minimum. Step number 16 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 13 15 16 DE= -2.07D-04 DEPred=-3.14D-03 R= 6.61D-02 Trust test= 6.61D-02 RLast= 3.79D-01 DXMaxT set to 7.50D-02 ITU= -1 1 -1 0 0 0 -1 1 -1 0 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00243 0.00307 0.00321 0.00334 Eigenvalues --- 0.00359 0.00423 0.00446 0.00450 0.00465 Eigenvalues --- 0.00470 0.00529 0.00553 0.00596 0.00946 Eigenvalues --- 0.01181 0.01303 0.01377 0.01471 0.01518 Eigenvalues --- 0.01555 0.01712 0.01989 0.02063 0.02148 Eigenvalues --- 0.02214 0.02233 0.02245 0.02267 0.02271 Eigenvalues --- 0.02274 0.02282 0.02287 0.02356 0.02478 Eigenvalues --- 0.02503 0.02529 0.02563 0.02594 0.02599 Eigenvalues --- 0.02613 0.02659 0.02787 0.03141 0.04251 Eigenvalues --- 0.04409 0.04539 0.04772 0.04822 0.04915 Eigenvalues --- 0.05282 0.05385 0.05413 0.05432 0.05483 Eigenvalues --- 0.05520 0.05564 0.05583 0.05596 0.05611 Eigenvalues --- 0.05616 0.05632 0.05665 0.05767 0.05787 Eigenvalues --- 0.05790 0.05814 0.05822 0.05831 0.05843 Eigenvalues --- 0.05890 0.05971 0.06008 0.06040 0.06055 Eigenvalues --- 0.07718 0.08008 0.09015 0.10476 0.12601 Eigenvalues --- 0.12854 0.14243 0.14748 0.14976 0.15045 Eigenvalues --- 0.15265 0.15289 0.15502 0.15797 0.15830 Eigenvalues --- 0.15942 0.15988 0.15994 0.15997 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16008 0.16018 0.16028 0.16263 Eigenvalues --- 0.16437 0.16546 0.17078 0.17874 0.18356 Eigenvalues --- 0.19866 0.20654 0.21391 0.22000 0.22007 Eigenvalues --- 0.22317 0.22814 0.22857 0.23179 0.23304 Eigenvalues --- 0.23486 0.23570 0.23620 0.24473 0.24675 Eigenvalues --- 0.24932 0.24985 0.25866 0.26281 0.26490 Eigenvalues --- 0.27472 0.28412 0.28935 0.29053 0.29168 Eigenvalues --- 0.29469 0.29896 0.30011 0.30083 0.30269 Eigenvalues --- 0.31058 0.31514 0.31665 0.32388 0.32651 Eigenvalues --- 0.32948 0.34984 0.38773 0.40688 0.42115 Eigenvalues --- 0.42664 0.44289 0.44357 0.44623 0.46646 Eigenvalues --- 0.46828 0.47954 0.48026 0.48409 0.49316 Eigenvalues --- 0.49708 0.50616 0.50959 0.51124 0.51266 Eigenvalues --- 0.51273 0.51305 0.51310 0.51326 0.51327 Eigenvalues --- 0.51338 0.51339 0.51347 0.51371 0.51376 Eigenvalues --- 0.51383 0.51393 0.51400 0.51411 0.51430 Eigenvalues --- 0.51446 0.51457 0.51467 0.51473 0.51478 Eigenvalues --- 0.51501 0.51535 0.51660 0.52563 0.53621 Eigenvalues --- 0.54652 0.56047 0.56428 0.56920 0.57472 Eigenvalues --- 0.57589 0.57604 0.57626 0.57635 0.57661 Eigenvalues --- 0.57673 0.57699 0.57722 0.57734 0.57745 Eigenvalues --- 0.57916 0.58971 0.84197 1.67723 4.61303 Eigenvalues --- 2076.47943 RFO step: Lambda=-3.65344349D-03 EMin= 2.27140683D-03 Quartic linear search produced a step of -0.46397. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.588 Iteration 1 RMS(Cart)= 0.09382492 RMS(Int)= 0.00288951 Iteration 2 RMS(Cart)= 0.00672190 RMS(Int)= 0.00006733 Iteration 3 RMS(Cart)= 0.00003114 RMS(Int)= 0.00006666 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29324 0.00264 0.00040 0.00160 0.00201 4.29524 R2 4.20564 0.00445 0.00452 -0.00358 0.00093 4.20657 R3 3.60366 0.00516 0.00541 -0.00306 0.00228 3.60594 R4 3.56368 0.00327 0.01910 -0.02342 -0.00430 3.55938 R5 3.92851 -0.00108 0.01155 -0.01719 -0.00564 3.92287 R6 3.88357 -0.00235 -0.01013 0.00811 -0.00202 3.88155 R7 3.87904 0.00002 0.00086 -0.00187 -0.00101 3.87803 R8 2.95321 0.00129 0.00086 -0.00036 0.00059 2.95380 R9 2.59542 0.00156 -0.00349 0.00376 0.00034 2.59575 R10 2.62841 -0.00122 0.00009 -0.00079 -0.00069 2.62772 R11 2.58335 0.00454 0.00042 0.00023 0.00064 2.58400 R12 2.64367 -0.00219 -0.00133 0.00095 -0.00039 2.64329 R13 2.83996 -0.00049 -0.00273 0.00354 0.00081 2.84076 R14 2.96137 -0.00107 -0.00270 0.00266 -0.00009 2.96127 R15 2.57925 -0.00011 -0.00181 0.00099 -0.00092 2.57833 R16 2.62748 -0.00167 -0.00120 0.00052 -0.00070 2.62678 R17 2.56532 0.00796 0.00495 -0.00385 0.00108 2.56641 R18 2.63985 -0.00088 -0.00108 0.00130 0.00026 2.64011 R19 2.82352 0.00472 0.00327 -0.00109 0.00217 2.82569 R20 2.99069 0.00075 -0.00379 0.00398 0.00019 2.99088 R21 2.53081 -0.00285 -0.00385 0.00270 -0.00115 2.52966 R22 2.61245 0.00006 0.00032 -0.00056 -0.00024 2.61220 R23 2.54461 -0.00231 -0.00369 0.00221 -0.00148 2.54312 R24 2.62095 -0.00068 0.00031 -0.00022 0.00009 2.62104 R25 2.83368 -0.00118 -0.00156 0.00097 -0.00059 2.83309 R26 3.07018 -0.00104 -0.00111 0.00117 0.00006 3.07023 R27 2.05706 -0.00232 -0.00328 0.00145 -0.00182 2.05524 R28 2.56490 -0.00238 -0.00017 -0.00068 -0.00084 2.56407 R29 2.05366 -0.00176 -0.00312 0.00135 -0.00177 2.05189 R30 2.88987 0.00091 0.00294 -0.00254 0.00040 2.89027 R31 2.90251 0.00029 0.00018 -0.00005 0.00012 2.90263 R32 2.92792 -0.00333 -0.00432 0.00395 -0.00037 2.92755 R33 2.08531 -0.00131 -0.00126 -0.00045 -0.00171 2.08360 R34 2.07895 -0.00159 -0.00175 0.00023 -0.00152 2.07744 R35 2.08977 -0.00153 -0.00161 0.00022 -0.00139 2.08838 R36 2.08564 -0.00128 -0.00116 -0.00052 -0.00169 2.08395 R37 2.08812 -0.00088 -0.00107 -0.00048 -0.00155 2.08657 R38 2.07919 -0.00184 -0.00121 -0.00065 -0.00186 2.07733 R39 2.08485 -0.00168 -0.00141 -0.00034 -0.00175 2.08310 R40 2.08600 -0.00115 -0.00105 -0.00061 -0.00166 2.08435 R41 2.08105 -0.00064 -0.00119 -0.00035 -0.00154 2.07951 R42 2.05739 -0.00203 -0.00312 0.00136 -0.00177 2.05562 R43 2.57279 -0.00345 -0.00155 0.00036 -0.00115 2.57164 R44 2.05563 -0.00227 -0.00347 0.00171 -0.00176 2.05387 R45 2.89391 0.00121 0.00199 -0.00123 0.00076 2.89467 R46 2.90085 0.00253 0.00170 -0.00030 0.00139 2.90225 R47 2.92068 -0.00275 -0.00276 0.00170 -0.00106 2.91962 R48 2.08680 -0.00150 -0.00151 -0.00016 -0.00167 2.08513 R49 2.08051 -0.00238 0.00006 -0.00203 -0.00197 2.07854 R50 2.07856 -0.00142 -0.00051 -0.00159 -0.00210 2.07647 R51 2.08451 -0.00061 -0.00081 -0.00072 -0.00153 2.08298 R52 2.08857 -0.00278 -0.00432 0.00309 -0.00124 2.08734 R53 2.08443 -0.00054 0.00017 -0.00203 -0.00187 2.08257 R54 2.08555 -0.00191 -0.00156 -0.00023 -0.00179 2.08376 R55 2.08478 -0.00152 -0.00198 0.00047 -0.00151 2.08328 R56 2.08789 -0.00121 -0.00142 -0.00012 -0.00154 2.08635 R57 2.05777 -0.00243 -0.00326 0.00145 -0.00181 2.05596 R58 2.06084 -0.00231 -0.00327 0.00147 -0.00180 2.05903 R59 2.57892 -0.00133 0.00058 -0.00083 -0.00026 2.57866 R60 2.05586 -0.00240 -0.00332 0.00147 -0.00184 2.05402 R61 2.89738 -0.00201 -0.00216 0.00136 -0.00080 2.89658 R62 2.90356 0.00001 -0.00083 0.00116 0.00033 2.90389 R63 2.90946 -0.00149 -0.00307 0.00293 -0.00014 2.90932 R64 2.08239 -0.00125 -0.00135 -0.00027 -0.00162 2.08077 R65 2.08587 -0.00395 -0.00116 -0.00110 -0.00227 2.08361 R66 2.08633 -0.00110 -0.00096 -0.00073 -0.00168 2.08465 R67 2.08379 -0.00138 -0.00128 -0.00041 -0.00169 2.08209 R68 2.08458 -0.00109 -0.00097 -0.00069 -0.00165 2.08293 R69 2.08448 -0.00108 -0.00130 -0.00028 -0.00158 2.08290 R70 2.08475 -0.00145 -0.00109 -0.00072 -0.00180 2.08294 R71 2.08687 -0.00151 -0.00110 -0.00076 -0.00186 2.08502 R72 2.08278 -0.00028 -0.00041 -0.00031 -0.00072 2.08206 R73 2.67319 -0.00088 -0.00072 0.00030 -0.00042 2.67277 R74 2.66202 -0.00110 -0.00117 0.00048 -0.00068 2.66133 R75 2.08127 -0.00210 -0.00258 0.00056 -0.00201 2.07926 R76 2.64376 -0.00129 -0.00102 0.00020 -0.00081 2.64295 R77 2.07288 -0.00208 -0.00285 0.00096 -0.00188 2.07100 R78 2.65618 -0.00228 -0.00165 0.00021 -0.00145 2.65473 R79 2.07249 -0.00218 -0.00282 0.00088 -0.00194 2.07056 R80 2.64439 -0.00084 -0.00085 0.00031 -0.00054 2.64385 R81 2.07303 -0.00218 -0.00277 0.00082 -0.00194 2.07109 R82 2.65604 -0.00128 -0.00095 0.00031 -0.00064 2.65540 R83 2.07619 -0.00246 -0.00279 0.00073 -0.00206 2.07413 A1 1.82957 0.00409 -0.00600 0.00424 -0.00121 1.82836 A2 2.70355 -0.00618 0.01539 -0.02684 -0.01147 2.69208 A3 1.45462 -0.00247 -0.00035 0.00013 -0.00055 1.45408 A4 1.48326 0.00051 0.01386 -0.01592 -0.00146 1.48180 A5 1.50298 -0.00043 0.00054 0.00132 0.00183 1.50481 A6 2.09243 0.01397 0.00642 -0.00129 0.00513 2.09756 A7 1.81643 -0.00696 -0.00500 0.00129 -0.00371 1.81272 A8 1.98164 0.00879 0.00785 -0.01547 -0.00761 1.97403 A9 2.15218 -0.00060 -0.00081 0.00023 -0.00049 2.15169 A10 2.19427 -0.00125 -0.00036 -0.00011 -0.00054 2.19372 A11 1.91364 0.00146 0.00157 -0.00192 -0.00039 1.91325 A12 1.90984 0.00142 0.00139 -0.00171 -0.00034 1.90950 A13 2.24183 0.00802 0.00296 -0.00127 0.00167 2.24350 A14 2.12000 -0.00952 -0.00346 0.00026 -0.00320 2.11679 A15 2.12370 0.00485 0.00098 0.00106 0.00198 2.12568 A16 2.24793 -0.00642 -0.00454 0.00271 -0.00169 2.24624 A17 1.91133 0.00156 0.00327 -0.00351 -0.00023 1.91110 A18 1.90978 -0.00053 0.00099 -0.00195 -0.00101 1.90877 A19 2.24656 0.00903 0.00618 -0.00224 0.00395 2.25051 A20 2.12684 -0.00850 -0.00717 0.00414 -0.00302 2.12382 A21 2.24998 0.00318 -0.00434 0.00207 -0.00228 2.24771 A22 2.15667 -0.00361 0.00278 -0.00107 0.00171 2.15839 A23 1.87589 0.00049 0.00160 -0.00100 0.00059 1.87649 A24 1.88062 0.00112 0.00147 -0.00135 0.00012 1.88075 A25 2.23481 -0.00039 -0.00429 0.00241 -0.00188 2.23293 A26 2.16616 -0.00069 0.00296 -0.00116 0.00181 2.16797 A27 1.85649 -0.00098 0.00147 0.00070 0.00214 1.85863 A28 1.90541 0.00257 0.00412 -0.00725 -0.00304 1.90237 A29 1.93799 0.00138 -0.00285 0.00395 0.00107 1.93907 A30 1.87039 0.00394 0.00221 0.00011 0.00236 1.87275 A31 1.95957 -0.00270 -0.00493 -0.00029 -0.00518 1.95439 A32 1.93096 -0.00387 0.00035 0.00231 0.00263 1.93359 A33 1.97254 0.00278 0.00173 -0.00316 -0.00142 1.97112 A34 2.43521 0.00158 0.00127 0.00061 0.00191 2.43712 A35 1.85124 -0.00380 -0.00134 0.00139 0.00008 1.85132 A36 2.13227 -0.00044 -0.00262 0.00305 0.00041 2.13268 A37 1.87360 0.00078 -0.00050 0.00110 0.00062 1.87421 A38 2.27709 -0.00033 0.00314 -0.00417 -0.00104 2.27605 A39 1.87390 0.00015 -0.00109 0.00128 0.00021 1.87411 A40 2.13268 -0.00063 -0.00169 0.00195 0.00026 2.13293 A41 2.27656 0.00047 0.00274 -0.00319 -0.00046 2.27610 A42 1.91329 0.00253 0.00448 -0.00303 0.00146 1.91475 A43 1.92367 -0.00017 -0.00170 0.00166 -0.00001 1.92366 A44 1.89740 -0.00253 -0.00302 0.00072 -0.00231 1.89509 A45 1.95149 -0.00054 0.00369 -0.00405 -0.00035 1.95114 A46 1.87171 0.00007 -0.00283 0.00436 0.00151 1.87322 A47 1.90485 0.00056 -0.00089 0.00054 -0.00035 1.90449 A48 1.88358 0.00012 -0.00090 0.00121 0.00031 1.88389 A49 1.95952 0.00095 0.00639 -0.00781 -0.00141 1.95811 A50 1.91285 0.00014 0.00135 -0.00003 0.00132 1.91417 A51 1.90346 -0.00067 -0.00220 0.00141 -0.00079 1.90267 A52 1.89506 -0.00015 -0.00224 0.00316 0.00091 1.89597 A53 1.90822 -0.00042 -0.00270 0.00240 -0.00028 1.90794 A54 1.90030 -0.00012 0.00160 -0.00251 -0.00091 1.89939 A55 1.91999 0.00058 0.00187 -0.00136 0.00051 1.92050 A56 1.94227 0.00020 0.00058 -0.00043 0.00015 1.94242 A57 1.88737 -0.00025 -0.00116 0.00118 0.00002 1.88740 A58 1.90515 -0.00009 -0.00158 0.00187 0.00029 1.90544 A59 1.90786 -0.00034 -0.00140 0.00133 -0.00007 1.90779 A60 1.89047 -0.00097 -0.00326 0.00319 -0.00007 1.89040 A61 1.93075 0.00029 0.00173 -0.00214 -0.00040 1.93035 A62 1.96431 -0.00011 0.00429 -0.00498 -0.00069 1.96362 A63 1.89393 0.00042 -0.00065 0.00154 0.00089 1.89483 A64 1.87474 0.00063 -0.00063 0.00130 0.00066 1.87540 A65 1.90751 -0.00023 -0.00173 0.00142 -0.00030 1.90722 A66 2.05390 -0.00099 -0.00436 0.00247 -0.00173 2.05217 A67 2.35967 0.00432 0.01008 -0.00940 0.00077 2.36044 A68 1.86215 -0.00321 -0.00393 0.00423 0.00036 1.86252 A69 2.13445 -0.00094 -0.00214 0.00237 0.00025 2.13470 A70 1.87050 0.00159 -0.00047 0.00106 0.00056 1.87105 A71 2.27824 -0.00064 0.00259 -0.00342 -0.00082 2.27742 A72 1.87026 0.00062 -0.00005 0.00026 0.00022 1.87048 A73 2.13179 -0.00016 -0.00144 0.00219 0.00074 2.13253 A74 2.28113 -0.00047 0.00149 -0.00246 -0.00098 2.28016 A75 1.96446 0.00070 -0.00530 0.00971 0.00463 1.96910 A76 1.88007 0.00149 0.01142 -0.01160 -0.00015 1.87992 A77 1.87984 -0.00110 -0.00113 -0.00139 -0.00256 1.87728 A78 1.89878 0.00035 0.01133 -0.01327 -0.00187 1.89692 A79 1.89218 0.00026 -0.00360 0.00338 -0.00027 1.89191 A80 1.94942 -0.00174 -0.01344 0.01381 0.00030 1.94972 A81 1.86893 -0.00062 0.00102 -0.00289 -0.00187 1.86706 A82 1.93709 0.00115 0.00100 0.00109 0.00209 1.93919 A83 1.95731 0.00094 0.00330 -0.00292 0.00039 1.95770 A84 1.89178 -0.00041 -0.00096 0.00039 -0.00057 1.89121 A85 1.89908 -0.00048 -0.00267 0.00223 -0.00043 1.89865 A86 1.90787 -0.00065 -0.00187 0.00213 0.00026 1.90813 A87 1.89945 0.00083 -0.00107 0.00266 0.00161 1.90106 A88 1.91525 0.00005 0.00707 -0.00986 -0.00280 1.91245 A89 1.95191 -0.00053 -0.00576 0.00779 0.00203 1.95394 A90 1.90258 -0.00026 0.00111 -0.00196 -0.00084 1.90174 A91 1.88688 -0.00019 -0.00111 0.00140 0.00032 1.88720 A92 1.90700 0.00009 -0.00027 -0.00004 -0.00033 1.90666 A93 1.90974 -0.00115 -0.00679 0.00774 0.00093 1.91067 A94 1.94809 0.00146 0.00736 -0.00773 -0.00034 1.94776 A95 1.91894 0.00004 0.00521 -0.00719 -0.00194 1.91700 A96 1.88666 -0.00014 -0.00396 0.00527 0.00128 1.88795 A97 1.89548 0.00044 -0.00133 0.00231 0.00097 1.89645 A98 1.90394 -0.00065 -0.00095 0.00004 -0.00081 1.90313 A99 1.91600 -0.00034 -0.00025 0.00024 0.00000 1.91600 A100 2.17378 0.00030 -0.00054 0.00092 0.00039 2.17417 A101 2.19292 0.00012 0.00095 -0.00124 -0.00028 2.19265 A102 2.11393 -0.00000 -0.00287 0.00422 0.00135 2.11528 A103 1.88611 -0.00028 -0.00152 0.00086 -0.00067 1.88544 A104 2.28314 0.00029 0.00440 -0.00507 -0.00067 2.28247 A105 1.86608 -0.00099 -0.00139 0.00134 -0.00006 1.86603 A106 2.12752 0.00043 -0.00297 0.00425 0.00128 2.12880 A107 2.28945 0.00060 0.00442 -0.00555 -0.00112 2.28833 A108 1.90553 0.00056 0.00139 -0.00189 -0.00050 1.90503 A109 1.88820 -0.00043 -0.00046 -0.00051 -0.00097 1.88723 A110 1.88297 -0.00023 -0.00098 0.00137 0.00039 1.88335 A111 1.92310 -0.00105 -0.00042 -0.00044 -0.00086 1.92224 A112 1.92905 0.00043 -0.00235 0.00240 0.00005 1.92910 A113 1.93388 0.00072 0.00285 -0.00098 0.00187 1.93575 A114 1.88395 0.00001 -0.00068 0.00129 0.00061 1.88456 A115 1.94359 0.00008 0.00105 -0.00162 -0.00057 1.94302 A116 1.94359 -0.00024 0.00146 -0.00231 -0.00085 1.94274 A117 1.88801 0.00040 -0.00016 0.00131 0.00115 1.88916 A118 1.89001 -0.00005 -0.00141 0.00173 0.00032 1.89033 A119 1.91285 -0.00018 -0.00038 -0.00017 -0.00055 1.91230 A120 1.89677 -0.00006 0.00012 -0.00030 -0.00018 1.89659 A121 1.93059 0.00047 0.00178 -0.00174 0.00005 1.93064 A122 1.94561 0.00005 0.00198 -0.00234 -0.00035 1.94526 A123 1.89868 -0.00015 -0.00105 0.00130 0.00025 1.89893 A124 1.88546 0.00003 -0.00150 0.00208 0.00058 1.88604 A125 1.90560 -0.00035 -0.00148 0.00116 -0.00031 1.90529 A126 1.90252 -0.00068 -0.00055 -0.00036 -0.00091 1.90161 A127 1.93747 0.00031 0.00132 -0.00066 0.00066 1.93812 A128 1.92741 -0.00017 -0.00043 -0.00007 -0.00050 1.92691 A129 1.89084 -0.00001 -0.00187 0.00238 0.00051 1.89135 A130 1.90557 0.00035 0.00007 -0.00003 0.00004 1.90561 A131 1.89944 0.00020 0.00141 -0.00120 0.00021 1.89966 A132 2.07321 -0.00160 0.00011 -0.00149 -0.00138 2.07183 A133 2.16474 0.00197 0.00036 0.00143 0.00179 2.16653 A134 2.04336 -0.00037 -0.00045 0.00007 -0.00038 2.04298 A135 2.07410 -0.00032 -0.00075 0.00060 -0.00016 2.07394 A136 2.12665 0.00064 0.00115 -0.00070 0.00045 2.12710 A137 2.08242 -0.00032 -0.00040 0.00011 -0.00029 2.08213 A138 2.09532 0.00034 0.00089 -0.00069 0.00020 2.09552 A139 2.09218 -0.00036 -0.00096 0.00081 -0.00015 2.09203 A140 2.09568 0.00003 0.00007 -0.00012 -0.00005 2.09563 A141 2.09892 -0.00023 -0.00042 0.00023 -0.00018 2.09874 A142 2.08555 0.00009 0.00018 -0.00019 -0.00001 2.08554 A143 2.09871 0.00013 0.00023 -0.00004 0.00019 2.09890 A144 2.09566 -0.00016 -0.00025 0.00015 -0.00010 2.09556 A145 2.09496 0.00040 0.00065 -0.00040 0.00025 2.09521 A146 2.09256 -0.00025 -0.00040 0.00025 -0.00015 2.09241 A147 2.12363 -0.00040 -0.00058 0.00041 -0.00016 2.12346 A148 2.09064 0.00047 0.00099 -0.00075 0.00024 2.09088 A149 2.06891 -0.00007 -0.00042 0.00034 -0.00008 2.06883 A150 3.28419 0.00161 -0.00635 0.00437 -0.00175 3.28244 A151 3.07879 0.00405 0.02413 -0.02743 -0.00309 3.07570 D1 -0.71894 0.00045 0.05105 -0.09083 -0.03970 -0.75864 D2 -2.64938 -0.00391 0.00929 -0.03047 -0.02112 -2.67050 D3 2.48546 -0.00360 0.02692 -0.06340 -0.03661 2.44884 D4 0.18947 0.01437 -0.03870 0.05601 0.01732 0.20680 D5 2.92113 0.00937 -0.01705 0.02064 0.00358 2.92470 D6 -0.01867 -0.00131 0.01202 -0.02527 -0.01342 -0.03208 D7 2.84356 0.00135 0.02169 -0.03183 -0.01033 2.83323 D8 -2.02098 -0.00732 -0.02228 0.02461 0.00264 -2.01834 D9 0.84125 -0.00466 -0.01260 0.01806 0.00573 0.84698 D10 1.11988 -0.00217 -0.00535 0.00665 0.00124 1.12113 D11 -2.30108 0.00049 0.00432 0.00009 0.00433 -2.29675 D12 1.75779 -0.00179 0.01965 -0.03478 -0.01501 1.74278 D13 -1.23238 -0.00261 -0.00118 -0.00810 -0.00907 -1.24145 D14 -0.98560 0.00371 0.00261 -0.00449 -0.00180 -0.98740 D15 2.30742 0.00289 -0.01822 0.02220 0.00414 2.31156 D16 0.84219 0.01238 0.03319 -0.03544 -0.00224 0.83994 D17 -0.55519 0.00158 -0.01244 0.01824 0.00582 -0.54937 D18 1.45765 0.00692 -0.00702 0.01519 0.00820 1.46585 D19 -2.69200 0.00470 -0.00568 0.01580 0.01015 -2.68184 D20 2.33301 -0.00031 -0.01008 0.00826 -0.00182 2.33119 D21 -1.93733 0.00503 -0.00466 0.00522 0.00055 -1.93678 D22 0.19621 0.00281 -0.00332 0.00582 0.00251 0.19872 D23 -0.46997 0.00093 0.00996 -0.01213 -0.00220 -0.47217 D24 2.85898 -0.00138 0.00323 -0.00786 -0.00466 2.85432 D25 2.88944 0.00287 0.00812 -0.00374 0.00439 2.89383 D26 -0.06480 0.00055 0.00139 0.00054 0.00193 -0.06287 D27 0.24234 0.00126 -0.00382 0.00926 0.00546 0.24780 D28 -2.87847 0.00091 -0.00433 0.01047 0.00614 -2.87233 D29 -3.12357 -0.00061 -0.00198 0.00066 -0.00132 -3.12489 D30 0.03881 -0.00097 -0.00249 0.00186 -0.00064 0.03817 D31 -2.80792 -0.00295 -0.00923 0.00397 -0.00526 -2.81318 D32 0.06639 0.00022 0.00029 -0.00276 -0.00248 0.06391 D33 0.49667 -0.00128 -0.01539 0.02309 0.00776 0.50443 D34 -2.91220 0.00188 -0.00587 0.01636 0.01054 -2.90166 D35 -0.04381 -0.00098 -0.00185 0.00398 0.00213 -0.04168 D36 3.10748 -0.00008 0.00107 0.00075 0.00183 3.10931 D37 2.94822 -0.00067 0.00441 -0.01372 -0.00926 2.93896 D38 -0.18367 0.00022 0.00733 -0.01694 -0.00957 -0.19324 D39 0.18811 -0.00060 -0.01542 -0.02831 -0.04373 0.14438 D40 -1.96707 -0.00151 -0.02199 -0.02228 -0.04427 -2.01134 D41 2.22904 -0.00054 -0.01806 -0.02437 -0.04242 2.18662 D42 -2.77308 0.00010 -0.02268 -0.00697 -0.02965 -2.80273 D43 1.35492 -0.00082 -0.02925 -0.00093 -0.03019 1.32473 D44 -0.73216 0.00015 -0.02532 -0.00303 -0.02834 -0.76049 D45 0.73271 -0.00040 0.00670 -0.01228 -0.00551 0.72721 D46 -1.30369 -0.00479 0.00012 -0.00432 -0.00420 -1.30790 D47 2.85583 -0.00096 0.00124 -0.00710 -0.00587 2.84996 D48 -2.38335 0.00017 0.01770 -0.02674 -0.00886 -2.39221 D49 1.86343 -0.00422 0.01112 -0.01878 -0.00756 1.85587 D50 -0.26024 -0.00038 0.01224 -0.02156 -0.00922 -0.26946 D51 0.16835 -0.00113 -0.00287 0.00763 0.00458 0.17292 D52 -3.08444 0.00006 0.01328 -0.01309 0.00031 -3.08413 D53 -2.99436 -0.00172 -0.01216 0.01966 0.00733 -2.98702 D54 0.03604 -0.00053 0.00399 -0.00106 0.00306 0.03910 D55 -0.04264 -0.00015 -0.00862 0.01120 0.00249 -0.04015 D56 3.09589 -0.00016 -0.01217 0.01197 -0.00038 3.09551 D57 3.12200 0.00031 0.00133 -0.00190 -0.00057 3.12143 D58 -0.02265 0.00031 -0.00221 -0.00113 -0.00344 -0.02609 D59 2.96593 0.00130 0.01481 -0.02174 -0.00716 2.95877 D60 -0.03575 0.00049 -0.00432 0.00288 -0.00153 -0.03728 D61 -0.17981 0.00079 0.01875 -0.03589 -0.01737 -0.19718 D62 3.10169 -0.00003 -0.00037 -0.01127 -0.01173 3.08996 D63 0.02220 -0.00022 0.00312 -0.00371 -0.00058 0.02162 D64 -3.12199 -0.00038 0.00260 -0.00630 -0.00366 -3.12565 D65 -3.11558 0.00021 -0.00046 0.00931 0.00873 -3.10685 D66 0.02342 0.00004 -0.00099 0.00672 0.00564 0.02906 D67 -0.08677 0.00020 0.00093 0.00950 0.01034 -0.07643 D68 2.00637 0.00204 0.01950 -0.00876 0.01074 2.01711 D69 -2.17157 0.00019 0.00921 0.00039 0.00958 -2.16199 D70 3.05021 -0.00035 0.00529 -0.00623 -0.00097 3.04925 D71 -1.13984 0.00149 0.02386 -0.02450 -0.00056 -1.14040 D72 0.96541 -0.00036 0.01356 -0.01534 -0.00173 0.96368 D73 0.06647 0.00432 0.02167 0.06920 0.09088 0.15735 D74 2.07036 0.00654 0.02668 0.06645 0.09309 2.16345 D75 -2.07129 0.00340 0.02225 0.06758 0.08985 -1.98145 D76 -3.03188 0.00215 0.02022 0.06955 0.08978 -2.94209 D77 -1.02798 0.00436 0.02522 0.06680 0.09200 -0.93599 D78 1.11355 0.00123 0.02080 0.06794 0.08875 1.20230 D79 -3.11496 -0.00335 -0.00646 0.00544 -0.00102 -3.11598 D80 -0.00538 -0.00063 0.00045 0.00268 0.00314 -0.00224 D81 -0.01115 -0.00154 -0.00514 0.00512 -0.00003 -0.01118 D82 3.09843 0.00118 0.00176 0.00236 0.00413 3.10257 D83 -0.02846 0.00152 0.00443 -0.00659 -0.00214 -0.03060 D84 3.11796 0.00178 0.00174 -0.00686 -0.00513 3.11283 D85 -3.13478 -0.00034 0.00337 -0.00637 -0.00296 -3.13774 D86 0.01164 -0.00007 0.00069 -0.00664 -0.00595 0.00569 D87 0.00639 0.00255 0.00754 -0.00166 0.00588 0.01227 D88 -3.10276 -0.00022 0.00056 0.00109 0.00165 -3.10110 D89 3.08875 0.00328 0.01055 -0.00360 0.00697 3.09572 D90 -0.02040 0.00052 0.00357 -0.00085 0.00274 -0.01766 D91 0.00100 -0.00253 -0.00692 -0.00251 -0.00943 -0.00843 D92 3.12706 -0.00033 -0.00161 0.00023 -0.00134 3.12572 D93 -3.08426 -0.00323 -0.00951 -0.00081 -0.01031 -3.09457 D94 0.04181 -0.00103 -0.00421 0.00193 -0.00222 0.03959 D95 0.06427 0.00199 0.02697 0.02245 0.04941 0.11368 D96 2.15729 0.00080 0.02699 0.02053 0.04751 2.20480 D97 -2.03284 0.00129 0.02958 0.01985 0.04942 -1.98343 D98 3.13771 0.00289 0.03034 0.02024 0.05058 -3.09489 D99 -1.05245 0.00169 0.03036 0.01831 0.04868 -1.00377 D100 1.04060 0.00218 0.03295 0.01763 0.05059 1.09118 D101 1.11625 -0.00074 -0.00299 0.01858 0.01553 1.13177 D102 -1.95758 -0.00079 -0.00336 0.01847 0.01504 -1.94254 D103 -0.95961 0.00136 0.00030 0.01519 0.01553 -0.94408 D104 2.24975 0.00131 -0.00008 0.01507 0.01504 2.26479 D105 -3.04831 0.00082 0.00053 0.01365 0.01420 -3.03411 D106 0.16105 0.00076 0.00016 0.01353 0.01371 0.17476 D107 0.00292 0.00119 0.00263 -0.00353 -0.00089 0.00203 D108 3.13373 0.00019 -0.00068 0.00010 -0.00055 3.13318 D109 -3.11555 0.00080 0.00215 -0.00232 -0.00016 -3.11571 D110 0.01526 -0.00020 -0.00115 0.00132 0.00018 0.01544 D111 3.09879 -0.00102 -0.00046 -0.00661 -0.00706 3.09174 D112 -1.08614 -0.00119 0.00014 -0.00886 -0.00869 -1.09484 D113 1.03804 -0.00099 0.00200 -0.01107 -0.00906 1.02897 D114 -1.04566 0.00016 0.00311 -0.00937 -0.00628 -1.05194 D115 1.05258 -0.00001 0.00371 -0.01161 -0.00791 1.04467 D116 -3.10642 0.00019 0.00557 -0.01383 -0.00829 -3.11471 D117 1.04178 0.00058 0.00235 -0.00830 -0.00595 1.03583 D118 3.14003 0.00041 0.00295 -0.01055 -0.00759 3.13244 D119 -1.01898 0.00061 0.00481 -0.01276 -0.00796 -1.02694 D120 -3.10087 0.00203 -0.00069 0.01295 0.01227 -3.08860 D121 -1.03550 0.00200 -0.00003 0.01208 0.01205 -1.02344 D122 1.08165 0.00210 -0.00014 0.01255 0.01241 1.09406 D123 1.04952 -0.00070 -0.00778 0.01843 0.01065 1.06017 D124 3.11489 -0.00074 -0.00712 0.01756 0.01044 3.12533 D125 -1.05115 -0.00064 -0.00723 0.01803 0.01079 -1.04036 D126 -1.01831 -0.00082 -0.00595 0.01517 0.00922 -1.00909 D127 1.04706 -0.00085 -0.00529 0.01430 0.00900 1.05607 D128 -3.11898 -0.00076 -0.00540 0.01476 0.00936 -3.10962 D129 -3.03639 -0.00090 -0.00932 0.02753 0.01822 -3.01817 D130 -0.96269 -0.00081 -0.01109 0.03010 0.01903 -0.94366 D131 1.17674 -0.00098 -0.00897 0.02683 0.01786 1.19460 D132 -0.96906 0.00077 -0.00719 0.02673 0.01954 -0.94952 D133 1.10465 0.00086 -0.00896 0.02931 0.02035 1.12500 D134 -3.03911 0.00069 -0.00684 0.02603 0.01918 -3.01993 D135 1.14802 0.00049 -0.00494 0.02476 0.01982 1.16783 D136 -3.06147 0.00057 -0.00671 0.02733 0.02062 -3.04084 D137 -0.92204 0.00041 -0.00460 0.02406 0.01946 -0.90258 D138 0.00034 -0.00010 -0.00059 0.00293 0.00240 0.00273 D139 -3.13836 0.00008 0.00000 0.00581 0.00584 -3.13252 D140 3.13853 -0.00011 -0.00458 0.00380 -0.00079 3.13773 D141 -0.00017 0.00007 -0.00398 0.00669 0.00265 0.00248 D142 -3.06633 0.00118 0.00086 0.01527 0.01618 -3.05015 D143 -1.00467 0.00095 0.00087 0.01461 0.01553 -0.98914 D144 1.13486 0.00162 0.00155 0.01608 0.01768 1.15253 D145 1.13458 -0.00135 -0.01782 0.03256 0.01473 1.14931 D146 -3.08694 -0.00158 -0.01781 0.03190 0.01408 -3.07287 D147 -0.94742 -0.00091 -0.01713 0.03337 0.01622 -0.93120 D148 -0.98872 0.00041 -0.00603 0.02171 0.01565 -0.97307 D149 1.07295 0.00018 -0.00602 0.02105 0.01500 1.08794 D150 -3.07072 0.00084 -0.00533 0.02252 0.01715 -3.05357 D151 3.11023 -0.00120 -0.00935 0.01072 0.00151 3.11174 D152 -1.09240 -0.00098 -0.00443 0.00410 -0.00020 -1.09259 D153 1.02682 -0.00118 -0.00380 0.00245 -0.00120 1.02562 D154 -1.03873 0.00075 -0.00155 0.00761 0.00592 -1.03281 D155 1.04183 0.00097 0.00337 0.00099 0.00422 1.04604 D156 -3.12214 0.00077 0.00400 -0.00066 0.00322 -3.11893 D157 1.04929 0.00022 -0.00713 0.01169 0.00456 1.05385 D158 3.12985 0.00044 -0.00221 0.00507 0.00285 3.13270 D159 -1.03412 0.00023 -0.00158 0.00342 0.00185 -1.03227 D160 3.10257 0.00007 -0.00333 0.00476 0.00148 3.10405 D161 -1.09312 0.00005 -0.00815 0.01153 0.00347 -1.08965 D162 1.02222 0.00022 -0.00066 0.00154 0.00090 1.02312 D163 0.97237 -0.00027 0.00574 -0.00810 -0.00243 0.96994 D164 3.05987 -0.00029 0.00093 -0.00133 -0.00044 3.05943 D165 -1.10798 -0.00012 0.00841 -0.01132 -0.00301 -1.11099 D166 -1.11954 0.00020 0.00218 -0.00233 -0.00013 -1.11967 D167 0.96796 0.00018 -0.00263 0.00445 0.00187 0.96983 D168 3.08329 0.00035 0.00485 -0.00554 -0.00070 3.08259 D169 -0.00772 0.00160 0.00382 0.00558 0.00941 0.00169 D170 -3.13180 -0.00087 -0.00214 0.00236 0.00027 -3.13153 D171 3.13933 0.00190 0.00077 0.00524 0.00602 -3.13783 D172 0.01525 -0.00058 -0.00518 0.00202 -0.00311 0.01214 D173 3.13854 -0.00043 0.00065 0.00059 0.00124 3.13978 D174 -1.07469 0.00012 0.00064 0.00205 0.00269 -1.07200 D175 1.06615 -0.00022 0.00195 -0.00099 0.00097 1.06712 D176 1.06715 0.00038 0.00062 0.00263 0.00324 1.07040 D177 3.13711 0.00093 0.00061 0.00409 0.00470 -3.14138 D178 -1.00524 0.00059 0.00192 0.00105 0.00297 -1.00227 D179 -1.07610 -0.00010 -0.00110 0.00254 0.00143 -1.07467 D180 0.99385 0.00044 -0.00112 0.00400 0.00288 0.99674 D181 3.13469 0.00010 0.00020 0.00096 0.00116 3.13585 D182 -3.12893 -0.00001 -0.00180 0.00421 0.00241 -3.12653 D183 -1.04563 0.00006 -0.00195 0.00458 0.00263 -1.04301 D184 1.07817 -0.00003 -0.00123 0.00326 0.00202 1.08019 D185 -1.04698 -0.00020 -0.00064 0.00135 0.00071 -1.04626 D186 1.03633 -0.00014 -0.00079 0.00172 0.00093 1.03726 D187 -3.12306 -0.00023 -0.00006 0.00039 0.00033 -3.12273 D188 1.09345 0.00012 -0.00197 0.00342 0.00145 1.09490 D189 -3.10644 0.00018 -0.00212 0.00379 0.00167 -3.10476 D190 -0.98263 0.00009 -0.00140 0.00246 0.00107 -0.98157 D191 -3.14150 0.00036 0.00537 -0.00607 -0.00069 3.14099 D192 -1.06007 0.00011 0.00353 -0.00377 -0.00024 -1.06031 D193 1.04827 0.00046 0.00590 -0.00576 0.00013 1.04840 D194 1.05945 -0.00042 0.00564 -0.00599 -0.00035 1.05910 D195 3.14088 -0.00068 0.00379 -0.00369 0.00011 3.14098 D196 -1.03397 -0.00033 0.00616 -0.00569 0.00048 -1.03349 D197 -1.07751 0.00012 0.00585 -0.00642 -0.00057 -1.07808 D198 1.00392 -0.00013 0.00400 -0.00412 -0.00012 1.00380 D199 3.11225 0.00022 0.00637 -0.00611 0.00026 3.11251 D200 0.04525 -0.00013 -0.00162 0.00164 0.00002 0.04527 D201 -3.08841 -0.00020 -0.00108 0.00010 -0.00098 -3.08939 D202 3.12378 0.00002 -0.00125 0.00181 0.00056 3.12434 D203 -0.00988 -0.00006 -0.00070 0.00026 -0.00044 -0.01032 D204 3.08493 0.00005 0.00094 -0.00015 0.00079 3.08572 D205 -0.05074 0.00016 0.00211 -0.00140 0.00072 -0.05003 D206 0.01004 0.00005 0.00055 -0.00021 0.00034 0.01038 D207 -3.12563 0.00015 0.00173 -0.00145 0.00027 -3.12536 D208 -3.14138 0.00004 -0.00026 0.00091 0.00064 -3.14073 D209 0.00347 0.00001 -0.00014 0.00053 0.00040 0.00387 D210 0.00818 -0.00003 0.00029 -0.00065 -0.00036 0.00782 D211 -3.13016 -0.00007 0.00041 -0.00102 -0.00061 -3.13076 D212 3.14028 0.00004 0.00128 -0.00166 -0.00038 3.13990 D213 0.00316 0.00005 0.00114 -0.00138 -0.00025 0.00292 D214 0.00195 0.00000 0.00141 -0.00204 -0.00063 0.00132 D215 -3.13517 0.00001 0.00126 -0.00176 -0.00049 -3.13566 D216 3.13470 -0.00005 -0.00110 0.00137 0.00028 3.13497 D217 -0.00300 -0.00006 -0.00128 0.00144 0.00016 -0.00284 D218 -0.00242 -0.00004 -0.00124 0.00165 0.00041 -0.00201 D219 -3.14012 -0.00004 -0.00142 0.00171 0.00029 -3.13982 D220 -0.00382 0.00001 0.00042 -0.00064 -0.00022 -0.00404 D221 3.13192 -0.00010 -0.00073 0.00059 -0.00015 3.13178 D222 -3.14153 -0.00000 0.00024 -0.00058 -0.00033 3.14132 D223 -0.00578 -0.00011 -0.00092 0.00065 -0.00026 -0.00605 Item Value Threshold Converged? Maximum Force 0.014369 0.000450 NO RMS Force 0.002288 0.000300 NO Maximum Displacement 0.669571 0.001800 NO RMS Displacement 0.097718 0.001200 NO Predicted change in Energy=-2.647693D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.751887 -0.678476 0.100865 2 16 0 -1.730981 0.419780 -1.631614 3 16 0 -4.521711 -0.257886 -0.001098 4 16 0 -3.649605 0.931582 1.428455 5 16 0 -1.911818 -0.054965 1.895569 6 7 0 1.749357 -0.213151 1.148825 7 7 0 0.862035 -1.658779 2.534259 8 7 0 1.646070 -0.609728 -1.325352 9 7 0 0.381088 -2.109968 -2.284973 10 7 0 1.289939 1.741248 -0.441184 11 7 0 -0.034255 3.468805 -0.150841 12 5 0 2.121693 0.410566 -0.235219 13 6 0 0.656649 -1.022955 1.341235 14 6 0 2.586278 -0.287154 2.256825 15 1 0 3.507210 0.287155 2.326766 16 6 0 2.039392 -1.180801 3.118997 17 1 0 2.384988 -1.525157 4.089037 18 6 0 0.138441 -2.849948 3.097591 19 6 0 -0.792906 -3.437142 2.035958 20 1 0 -1.268332 -4.336495 2.461225 21 1 0 -1.575868 -2.727729 1.732257 22 1 0 -0.205009 -3.734618 1.148726 23 6 0 -0.625270 -2.454108 4.370136 24 1 0 -1.101648 -3.353979 4.793714 25 1 0 0.075538 -2.050069 5.121669 26 1 0 -1.399005 -1.703705 4.154181 27 6 0 1.181474 -3.939815 3.450106 28 1 0 0.640883 -4.855223 3.741523 29 1 0 1.814078 -4.168762 2.576048 30 1 0 1.822402 -3.651335 4.296825 31 6 0 0.448116 -1.255946 -1.231150 32 6 0 2.309185 -1.026823 -2.473610 33 1 0 3.279340 -0.628170 -2.761987 34 6 0 1.525106 -1.963514 -3.073405 35 1 0 1.679574 -2.539452 -3.982084 36 6 0 -0.687062 -3.098960 -2.626809 37 6 0 -1.783639 -3.181446 -1.560457 38 1 0 -2.462722 -3.998196 -1.859223 39 1 0 -1.360358 -3.425812 -0.575095 40 1 0 -2.361551 -2.249759 -1.487107 41 6 0 -1.323236 -2.659617 -3.953817 42 1 0 -2.094177 -3.393286 -4.240825 43 1 0 -1.798500 -1.670636 -3.826858 44 1 0 -0.582227 -2.604714 -4.767695 45 6 0 -0.017202 -4.486100 -2.745745 46 1 0 -0.785060 -5.247977 -2.959848 47 1 0 0.726344 -4.509256 -3.559340 48 1 0 0.481077 -4.744267 -1.794959 49 6 0 0.522936 2.395458 0.439536 50 1 0 0.359128 2.081639 1.468298 51 6 0 1.208351 2.415317 -1.645253 52 1 0 1.749573 2.067439 -2.524612 53 6 0 0.385432 3.490054 -1.472646 54 1 0 0.057842 4.258360 -2.168224 55 6 0 -1.001804 4.448428 0.442289 56 6 0 -1.169425 4.148005 1.935987 57 1 0 -1.880899 4.878305 2.351770 58 1 0 -1.578271 3.136950 2.098258 59 1 0 -0.212631 4.250571 2.475394 60 6 0 -0.430966 5.861816 0.247763 61 1 0 -1.128313 6.588376 0.694723 62 1 0 0.548076 5.956838 0.745130 63 1 0 -0.319400 6.108019 -0.820803 64 6 0 -2.344868 4.292141 -0.293893 65 1 0 -3.070543 5.005432 0.129848 66 1 0 -2.234029 4.507178 -1.370388 67 1 0 -2.731847 3.267585 -0.173690 68 6 0 3.716230 0.706228 -0.333574 69 6 0 4.612915 -0.387219 -0.305747 70 1 0 4.203938 -1.407743 -0.261949 71 6 0 5.999568 -0.205830 -0.324099 72 1 0 6.667255 -1.074607 -0.302404 73 6 0 6.534742 1.092363 -0.366729 74 1 0 7.620119 1.241793 -0.379705 75 6 0 5.671285 2.193006 -0.386873 76 1 0 6.078687 3.210087 -0.413848 77 6 0 4.280077 1.996287 -0.367957 78 1 0 3.625799 2.877514 -0.374984 79 16 0 -3.799981 0.516667 -1.770124 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0859034 0.0727199 0.0615214 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7402.8026499001 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187208 LenP2D= 359374. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.54D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999821 0.011038 -0.003584 0.014941 Ang= 2.17 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 74670363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3942. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3164 1769. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3942. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1049 519. EnCoef did 6 forward-backward iterations Error on total polarization charges = 0.02441 SCF Done: E(RMN15L) = -4904.30710941 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187208 LenP2D= 359374. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001069181 0.000306999 0.000763748 2 16 -0.002412710 0.001614448 -0.002569328 3 16 0.001791280 0.001173357 -0.003628532 4 16 0.000459902 -0.003118840 0.000598180 5 16 -0.001968767 0.000173430 -0.001299967 6 7 -0.001575972 -0.000312668 0.002328047 7 7 0.000385526 0.001241445 0.000127752 8 7 0.000525639 -0.000140907 -0.000118228 9 7 0.001132774 0.002262153 0.000560040 10 7 -0.002169210 -0.001946222 -0.001558711 11 7 0.001790998 0.000314916 0.001230186 12 5 -0.000630921 -0.000052775 -0.000227421 13 6 0.002998972 0.001881721 -0.002615597 14 6 0.000938270 0.000466601 -0.000030441 15 1 -0.000433443 -0.001332313 0.000651297 16 6 -0.001806195 0.000788193 0.001906502 17 1 0.000148191 -0.001122347 -0.000059652 18 6 0.001038475 0.000079301 0.001489674 19 6 -0.000180361 -0.000673946 0.001403392 20 1 0.000266677 0.000085493 -0.000697364 21 1 0.000853135 -0.000177919 0.001257362 22 1 -0.001461834 0.000524280 0.000344424 23 6 0.000176442 0.001485417 -0.000421272 24 1 0.000179080 0.000405891 -0.000663828 25 1 -0.000472504 -0.000623992 -0.000105812 26 1 0.000304269 0.000126678 0.000408678 27 6 -0.000057678 -0.000549427 -0.002138378 28 1 0.000088181 -0.000043502 -0.001230657 29 1 -0.000594913 0.000433788 -0.000084944 30 1 0.000234558 0.000126150 -0.000559252 31 6 -0.000782631 0.001890184 0.000665196 32 6 0.000404266 -0.000239004 -0.000837189 33 1 -0.001031859 -0.000747829 0.000704733 34 6 0.001566484 -0.000747748 0.000042962 35 1 -0.001317558 0.001016703 -0.000243412 36 6 0.001623899 -0.001887962 -0.000368294 37 6 -0.000508512 0.001805582 0.001382511 38 1 -0.000086276 0.000748574 -0.000695030 39 1 -0.000141196 -0.002027504 -0.000886098 40 1 -0.000313815 -0.000295569 0.000290516 41 6 0.000703836 -0.003175684 -0.000040476 42 1 0.000197645 -0.000067147 -0.000332462 43 1 0.001425290 0.000009883 0.001488200 44 1 0.000063324 0.000307504 0.000169729 45 6 0.000276616 -0.000687483 -0.002310253 46 1 -0.000045200 0.000742855 -0.001293520 47 1 -0.000807098 0.000060697 0.001248296 48 1 0.000416399 -0.000541205 -0.000261892 49 6 0.000635781 -0.000469464 0.000508531 50 1 0.001400610 -0.000684874 -0.000992025 51 6 0.001912296 0.000721153 -0.000106654 52 1 -0.001634416 0.000290441 0.000236108 53 6 0.000077827 -0.000118073 -0.002230049 54 1 -0.000330333 0.000771025 0.001594902 55 6 -0.000746121 -0.000305592 0.000554022 56 6 -0.000306351 -0.000688805 -0.000572929 57 1 0.000799812 0.000188078 0.000402540 58 1 -0.000126979 0.000001812 0.000079994 59 1 -0.000142963 -0.000636861 0.000200743 60 6 0.000144012 0.000219001 -0.000056801 61 1 0.000780782 0.000074118 0.000370105 62 1 -0.000007675 -0.000540428 -0.000394218 63 1 -0.000639967 0.000576723 0.000231607 64 6 0.000627487 0.000327304 0.000257382 65 1 0.000738772 0.000334614 0.000177717 66 1 -0.000441746 0.000498734 0.000167045 67 1 0.000242862 -0.000043838 -0.000421335 68 6 0.000004654 -0.000354119 0.000777456 69 6 0.000050794 -0.000233891 0.000305228 70 1 -0.000055138 0.000733461 -0.001274716 71 6 0.000669349 0.000532980 0.000460068 72 1 -0.000838623 -0.000321426 -0.001091002 73 6 0.000394526 0.000241552 0.000438929 74 1 -0.000808596 -0.001240967 0.000314344 75 6 -0.000271616 0.000027608 -0.000422175 76 1 0.000010680 -0.000741246 0.001298246 77 6 -0.000478160 -0.000384958 -0.000685802 78 1 0.000703254 0.000174607 0.000932598 79 16 -0.002487109 0.001491081 0.005156734 ------------------------------------------------------------------- Cartesian Forces: Max 0.005156734 RMS 0.001067802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023040868 RMS 0.002224516 Search for a local minimum. Step number 17 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 13 15 16 17 DE= -1.14D-03 DEPred=-2.65D-03 R= 4.31D-01 Trust test= 4.31D-01 RLast= 2.98D-01 DXMaxT set to 7.50D-02 ITU= 0 -1 1 -1 0 0 0 -1 1 -1 0 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00264 0.00308 0.00333 0.00356 Eigenvalues --- 0.00388 0.00425 0.00448 0.00461 0.00469 Eigenvalues --- 0.00525 0.00554 0.00592 0.00956 0.01103 Eigenvalues --- 0.01267 0.01358 0.01378 0.01483 0.01590 Eigenvalues --- 0.01639 0.01709 0.01943 0.02084 0.02147 Eigenvalues --- 0.02214 0.02235 0.02245 0.02268 0.02276 Eigenvalues --- 0.02280 0.02282 0.02321 0.02416 0.02478 Eigenvalues --- 0.02513 0.02530 0.02593 0.02598 0.02606 Eigenvalues --- 0.02618 0.02822 0.03173 0.03736 0.04254 Eigenvalues --- 0.04413 0.04534 0.04721 0.04876 0.04940 Eigenvalues --- 0.05272 0.05395 0.05403 0.05434 0.05482 Eigenvalues --- 0.05529 0.05585 0.05602 0.05612 0.05612 Eigenvalues --- 0.05618 0.05630 0.05650 0.05767 0.05790 Eigenvalues --- 0.05797 0.05816 0.05825 0.05835 0.05860 Eigenvalues --- 0.05892 0.05979 0.06036 0.06041 0.06111 Eigenvalues --- 0.07457 0.08427 0.09193 0.10628 0.12789 Eigenvalues --- 0.13595 0.14231 0.14733 0.15000 0.15125 Eigenvalues --- 0.15246 0.15318 0.15514 0.15817 0.15871 Eigenvalues --- 0.15944 0.15991 0.15994 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16007 0.16016 0.16028 0.16086 0.16269 Eigenvalues --- 0.16480 0.16577 0.17124 0.18162 0.19093 Eigenvalues --- 0.19840 0.20657 0.21675 0.22001 0.22007 Eigenvalues --- 0.22515 0.22816 0.22862 0.23304 0.23329 Eigenvalues --- 0.23487 0.23574 0.24105 0.24492 0.24930 Eigenvalues --- 0.24947 0.25266 0.25924 0.26330 0.26661 Eigenvalues --- 0.27513 0.28534 0.28931 0.29064 0.29168 Eigenvalues --- 0.29507 0.29894 0.30018 0.30083 0.30320 Eigenvalues --- 0.31059 0.31586 0.31774 0.32523 0.32720 Eigenvalues --- 0.32968 0.34860 0.39029 0.40888 0.42116 Eigenvalues --- 0.42636 0.44286 0.44358 0.45084 0.46646 Eigenvalues --- 0.46840 0.47905 0.48011 0.48522 0.49335 Eigenvalues --- 0.49690 0.50629 0.50963 0.51195 0.51266 Eigenvalues --- 0.51276 0.51308 0.51320 0.51326 0.51332 Eigenvalues --- 0.51339 0.51340 0.51353 0.51372 0.51377 Eigenvalues --- 0.51384 0.51395 0.51402 0.51429 0.51444 Eigenvalues --- 0.51457 0.51464 0.51470 0.51473 0.51491 Eigenvalues --- 0.51526 0.51552 0.51747 0.52518 0.53625 Eigenvalues --- 0.54685 0.56058 0.56468 0.56974 0.57359 Eigenvalues --- 0.57588 0.57606 0.57622 0.57634 0.57659 Eigenvalues --- 0.57672 0.57698 0.57722 0.57735 0.57745 Eigenvalues --- 0.57899 0.59307 0.89269 1.67832 5.15883 Eigenvalues --- 1904.74794 RFO step: Lambda=-2.31162233D-03 EMin= 2.26556818D-03 Quartic linear search produced a step of -0.29985. Iteration 1 RMS(Cart)= 0.06343112 RMS(Int)= 0.00086079 Iteration 2 RMS(Cart)= 0.00164447 RMS(Int)= 0.00002089 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00002089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29524 -0.00455 -0.00060 0.00455 0.00395 4.29919 R2 4.20657 -0.00077 -0.00028 0.00901 0.00873 4.21530 R3 3.60594 0.00203 -0.00069 0.00286 0.00215 3.60809 R4 3.55938 0.00520 0.00129 0.01322 0.01455 3.57393 R5 3.92287 0.00010 0.00169 0.01176 0.01346 3.93633 R6 3.88155 -0.00138 0.00061 -0.00130 -0.00069 3.88086 R7 3.87803 0.00168 0.00030 0.00468 0.00499 3.88302 R8 2.95380 -0.00009 -0.00018 -0.00010 -0.00029 2.95351 R9 2.59575 -0.00272 -0.00010 -0.00385 -0.00398 2.59177 R10 2.62772 -0.00051 0.00021 0.00027 0.00048 2.62820 R11 2.58400 0.00293 -0.00019 0.00223 0.00203 2.58603 R12 2.64329 -0.00188 0.00012 -0.00188 -0.00176 2.64153 R13 2.84076 -0.00140 -0.00024 -0.00289 -0.00313 2.83763 R14 2.96127 -0.00224 0.00003 -0.00494 -0.00492 2.95635 R15 2.57833 0.00052 0.00028 -0.00154 -0.00123 2.57709 R16 2.62678 -0.00111 0.00021 -0.00136 -0.00115 2.62562 R17 2.56641 0.00589 -0.00032 0.00608 0.00576 2.57216 R18 2.64011 -0.00018 -0.00008 -0.00018 -0.00025 2.63986 R19 2.82569 0.00301 -0.00065 0.00429 0.00364 2.82933 R20 2.99088 -0.00070 -0.00006 -0.00385 -0.00391 2.98697 R21 2.52966 -0.00358 0.00034 -0.00478 -0.00443 2.52523 R22 2.61220 -0.00031 0.00007 0.00039 0.00047 2.61268 R23 2.54312 -0.00177 0.00044 -0.00492 -0.00448 2.53864 R24 2.62104 -0.00091 -0.00003 0.00044 0.00041 2.62145 R25 2.83309 -0.00127 0.00018 -0.00305 -0.00287 2.83022 R26 3.07023 -0.00179 -0.00002 -0.00277 -0.00279 3.06744 R27 2.05524 -0.00154 0.00055 -0.00654 -0.00600 2.04924 R28 2.56407 -0.00136 0.00025 -0.00200 -0.00174 2.56232 R29 2.05189 -0.00089 0.00053 -0.00595 -0.00541 2.04648 R30 2.89027 0.00038 -0.00012 0.00101 0.00089 2.89117 R31 2.90263 0.00001 -0.00004 -0.00050 -0.00053 2.90210 R32 2.92755 -0.00308 0.00011 -0.00604 -0.00593 2.92162 R33 2.08360 -0.00074 0.00051 -0.00391 -0.00339 2.08021 R34 2.07744 -0.00115 0.00046 -0.00497 -0.00451 2.07292 R35 2.08838 -0.00154 0.00042 -0.00441 -0.00399 2.08439 R36 2.08395 -0.00077 0.00051 -0.00394 -0.00344 2.08052 R37 2.08657 -0.00051 0.00046 -0.00381 -0.00335 2.08322 R38 2.07733 -0.00050 0.00056 -0.00416 -0.00360 2.07373 R39 2.08310 -0.00109 0.00052 -0.00424 -0.00371 2.07939 R40 2.08435 -0.00062 0.00050 -0.00391 -0.00341 2.08093 R41 2.07951 0.00005 0.00046 -0.00319 -0.00273 2.07678 R42 2.05562 -0.00145 0.00053 -0.00631 -0.00578 2.04985 R43 2.57164 -0.00211 0.00034 -0.00319 -0.00284 2.56881 R44 2.05387 -0.00167 0.00053 -0.00647 -0.00594 2.04792 R45 2.89467 0.00098 -0.00023 0.00150 0.00128 2.89595 R46 2.90225 0.00214 -0.00042 0.00222 0.00181 2.90405 R47 2.91962 -0.00221 0.00032 -0.00374 -0.00342 2.91620 R48 2.08513 -0.00102 0.00050 -0.00413 -0.00363 2.08150 R49 2.07854 -0.00202 0.00059 -0.00440 -0.00381 2.07473 R50 2.07647 0.00003 0.00063 -0.00389 -0.00326 2.07320 R51 2.08298 -0.00014 0.00046 -0.00352 -0.00306 2.07992 R52 2.08734 -0.00205 0.00037 -0.00617 -0.00580 2.08154 R53 2.08257 0.00003 0.00056 -0.00313 -0.00257 2.08000 R54 2.08376 -0.00135 0.00054 -0.00436 -0.00383 2.07994 R55 2.08328 -0.00111 0.00045 -0.00428 -0.00382 2.07945 R56 2.08635 -0.00068 0.00046 -0.00412 -0.00366 2.08270 R57 2.05596 -0.00184 0.00054 -0.00676 -0.00621 2.04974 R58 2.05903 -0.00166 0.00054 -0.00662 -0.00608 2.05296 R59 2.57866 -0.00096 0.00008 0.00022 0.00029 2.57895 R60 2.05402 -0.00178 0.00055 -0.00659 -0.00604 2.04798 R61 2.89658 -0.00062 0.00024 -0.00255 -0.00231 2.89426 R62 2.90389 0.00002 -0.00010 -0.00086 -0.00096 2.90293 R63 2.90932 -0.00133 0.00004 -0.00263 -0.00259 2.90674 R64 2.08077 -0.00091 0.00049 -0.00408 -0.00359 2.07717 R65 2.08361 0.00008 0.00068 -0.00312 -0.00244 2.08117 R66 2.08465 -0.00064 0.00051 -0.00396 -0.00346 2.08119 R67 2.08209 -0.00087 0.00051 -0.00404 -0.00354 2.07856 R68 2.08293 -0.00055 0.00050 -0.00389 -0.00339 2.07953 R69 2.08290 -0.00083 0.00047 -0.00409 -0.00362 2.07928 R70 2.08294 -0.00078 0.00054 -0.00404 -0.00350 2.07944 R71 2.08502 -0.00063 0.00056 -0.00406 -0.00350 2.08152 R72 2.08206 -0.00037 0.00022 -0.00175 -0.00153 2.08053 R73 2.67277 -0.00067 0.00013 -0.00112 -0.00099 2.67178 R74 2.66133 -0.00122 0.00020 -0.00206 -0.00186 2.65947 R75 2.07926 -0.00147 0.00060 -0.00615 -0.00555 2.07371 R76 2.64295 -0.00081 0.00024 -0.00168 -0.00143 2.64151 R77 2.07100 -0.00141 0.00056 -0.00637 -0.00581 2.06519 R78 2.65473 -0.00136 0.00043 -0.00292 -0.00249 2.65225 R79 2.07056 -0.00151 0.00058 -0.00632 -0.00574 2.06481 R80 2.64385 -0.00040 0.00016 -0.00114 -0.00098 2.64287 R81 2.07109 -0.00149 0.00058 -0.00629 -0.00570 2.06539 R82 2.65540 -0.00102 0.00019 -0.00135 -0.00116 2.65423 R83 2.07413 -0.00117 0.00062 -0.00618 -0.00556 2.06857 A1 1.82836 -0.01270 0.00036 -0.00726 -0.00690 1.82146 A2 2.69208 0.00464 0.00344 0.00836 0.01182 2.70390 A3 1.45408 0.00423 0.00016 -0.00038 -0.00026 1.45382 A4 1.48180 0.00967 0.00044 0.00443 0.00486 1.48666 A5 1.50481 -0.00099 -0.00055 0.00815 0.00754 1.51235 A6 2.09756 -0.02304 -0.00154 -0.00200 -0.00354 2.09402 A7 1.81272 0.00179 0.00111 -0.01000 -0.00888 1.80384 A8 1.97403 -0.01558 0.00228 0.01074 0.01302 1.98705 A9 2.15169 0.00129 0.00015 0.00171 0.00177 2.15346 A10 2.19372 -0.00258 0.00016 -0.00586 -0.00566 2.18807 A11 1.91325 0.00117 0.00012 0.00141 0.00152 1.91477 A12 1.90950 0.00056 0.00010 0.00100 0.00108 1.91058 A13 2.24350 0.00820 -0.00050 0.01553 0.01505 2.25855 A14 2.11679 -0.00869 0.00096 -0.01589 -0.01494 2.10185 A15 2.12568 -0.00012 -0.00059 0.00078 0.00014 2.12581 A16 2.24624 -0.00191 0.00051 -0.00500 -0.00446 2.24178 A17 1.91110 0.00202 0.00007 0.00418 0.00425 1.91535 A18 1.90877 0.00007 0.00030 0.00075 0.00105 1.90981 A19 2.25051 0.00527 -0.00118 0.01311 0.01194 2.26244 A20 2.12382 -0.00534 0.00091 -0.01389 -0.01298 2.11085 A21 2.24771 0.00125 0.00068 -0.00812 -0.00748 2.24023 A22 2.15839 -0.00216 -0.00051 0.00659 0.00604 2.16443 A23 1.87649 0.00093 -0.00018 0.00200 0.00181 1.87830 A24 1.88075 0.00116 -0.00004 0.00226 0.00222 1.88297 A25 2.23293 -0.00041 0.00056 -0.00578 -0.00522 2.22772 A26 2.16797 -0.00076 -0.00054 0.00361 0.00307 2.17104 A27 1.85863 0.00009 -0.00064 0.01265 0.01197 1.87060 A28 1.90237 0.00348 0.00091 0.00644 0.00740 1.90978 A29 1.93907 -0.00194 -0.00032 -0.00812 -0.00845 1.93062 A30 1.87275 -0.00142 -0.00071 -0.00775 -0.00852 1.86422 A31 1.95439 0.00078 0.00155 -0.00940 -0.00779 1.94660 A32 1.93359 -0.00085 -0.00079 0.00671 0.00589 1.93949 A33 1.97112 -0.00083 0.00043 -0.00943 -0.00902 1.96210 A34 2.43712 0.00239 -0.00057 0.01058 0.01002 2.44714 A35 1.85132 -0.00165 -0.00002 -0.00202 -0.00204 1.84928 A36 2.13268 -0.00029 -0.00012 -0.00225 -0.00237 2.13031 A37 1.87421 0.00027 -0.00018 0.00002 -0.00017 1.87405 A38 2.27605 0.00002 0.00031 0.00222 0.00253 2.27858 A39 1.87411 -0.00040 -0.00006 -0.00081 -0.00089 1.87322 A40 2.13293 -0.00052 -0.00008 -0.00354 -0.00362 2.12931 A41 2.27610 0.00091 0.00014 0.00429 0.00442 2.28052 A42 1.91475 0.00313 -0.00044 0.01313 0.01269 1.92744 A43 1.92366 -0.00113 0.00000 -0.00326 -0.00334 1.92032 A44 1.89509 -0.00237 0.00069 -0.01219 -0.01149 1.88360 A45 1.95114 -0.00047 0.00011 0.00399 0.00408 1.95522 A46 1.87322 -0.00066 -0.00045 -0.00183 -0.00225 1.87098 A47 1.90449 0.00143 0.00011 -0.00041 -0.00034 1.90415 A48 1.88389 -0.00006 -0.00009 -0.00072 -0.00081 1.88307 A49 1.95811 0.00163 0.00042 0.00644 0.00686 1.96497 A50 1.91417 -0.00072 -0.00040 -0.00124 -0.00164 1.91253 A51 1.90267 -0.00062 0.00024 -0.00189 -0.00166 1.90101 A52 1.89597 0.00001 -0.00027 -0.00187 -0.00215 1.89382 A53 1.90794 -0.00027 0.00008 -0.00095 -0.00087 1.90707 A54 1.89939 0.00005 0.00027 0.00084 0.00111 1.90050 A55 1.92050 0.00084 -0.00015 0.00220 0.00205 1.92255 A56 1.94242 -0.00029 -0.00004 -0.00003 -0.00007 1.94234 A57 1.88740 -0.00032 -0.00001 -0.00120 -0.00121 1.88618 A58 1.90544 0.00000 -0.00009 -0.00095 -0.00104 1.90441 A59 1.90779 -0.00030 0.00002 -0.00091 -0.00089 1.90690 A60 1.89040 -0.00066 0.00002 -0.00193 -0.00191 1.88849 A61 1.93035 0.00024 0.00012 0.00139 0.00151 1.93186 A62 1.96362 -0.00033 0.00021 0.00021 0.00042 1.96404 A63 1.89483 0.00031 -0.00027 0.00034 0.00008 1.89490 A64 1.87540 0.00065 -0.00020 0.00144 0.00124 1.87664 A65 1.90722 -0.00016 0.00009 -0.00144 -0.00135 1.90587 A66 2.05217 -0.00057 0.00052 -0.00655 -0.00604 2.04613 A67 2.36044 0.00378 -0.00023 0.01147 0.01126 2.37170 A68 1.86252 -0.00316 -0.00011 -0.00475 -0.00487 1.85764 A69 2.13470 -0.00042 -0.00008 -0.00207 -0.00214 2.13256 A70 1.87105 0.00057 -0.00017 -0.00060 -0.00078 1.87027 A71 2.27742 -0.00015 0.00025 0.00265 0.00290 2.28031 A72 1.87048 0.00053 -0.00007 0.00059 0.00052 1.87100 A73 2.13253 -0.00014 -0.00022 -0.00231 -0.00253 2.12999 A74 2.28016 -0.00039 0.00029 0.00174 0.00203 2.28219 A75 1.96910 -0.00057 -0.00139 0.00185 0.00039 1.96949 A76 1.87992 0.00149 0.00005 0.01023 0.01023 1.89015 A77 1.87728 -0.00028 0.00077 -0.00516 -0.00437 1.87292 A78 1.89692 0.00035 0.00056 0.00653 0.00704 1.90396 A79 1.89191 0.00092 0.00008 -0.00224 -0.00215 1.88977 A80 1.94972 -0.00199 -0.00009 -0.01165 -0.01171 1.93801 A81 1.86706 -0.00028 0.00056 -0.00114 -0.00058 1.86648 A82 1.93919 0.00131 -0.00063 0.00334 0.00271 1.94190 A83 1.95770 0.00040 -0.00012 0.00337 0.00325 1.96095 A84 1.89121 -0.00044 0.00017 -0.00180 -0.00163 1.88958 A85 1.89865 -0.00033 0.00013 -0.00263 -0.00250 1.89615 A86 1.90813 -0.00069 -0.00008 -0.00144 -0.00152 1.90661 A87 1.90106 0.00060 -0.00048 0.00085 0.00037 1.90143 A88 1.91245 0.00033 0.00084 0.00371 0.00455 1.91700 A89 1.95394 -0.00072 -0.00061 -0.00330 -0.00391 1.95003 A90 1.90174 -0.00025 0.00025 0.00024 0.00048 1.90222 A91 1.88720 -0.00003 -0.00010 -0.00127 -0.00137 1.88583 A92 1.90666 0.00007 0.00010 -0.00023 -0.00012 1.90654 A93 1.91067 -0.00118 -0.00028 -0.00413 -0.00440 1.90627 A94 1.94776 0.00156 0.00010 0.00549 0.00558 1.95334 A95 1.91700 0.00027 0.00058 0.00236 0.00294 1.91993 A96 1.88795 -0.00025 -0.00039 -0.00194 -0.00232 1.88563 A97 1.89645 0.00031 -0.00029 -0.00045 -0.00073 1.89572 A98 1.90313 -0.00073 0.00024 -0.00153 -0.00130 1.90182 A99 1.91600 -0.00055 -0.00000 -0.00055 -0.00055 1.91546 A100 2.17417 0.00003 -0.00012 -0.00048 -0.00060 2.17357 A101 2.19265 0.00051 0.00008 0.00109 0.00117 2.19382 A102 2.11528 0.00001 -0.00040 -0.00215 -0.00256 2.11272 A103 1.88544 -0.00040 0.00020 -0.00167 -0.00146 1.88398 A104 2.28247 0.00039 0.00020 0.00381 0.00400 2.28647 A105 1.86603 -0.00114 0.00002 -0.00202 -0.00200 1.86402 A106 2.12880 0.00033 -0.00038 -0.00232 -0.00270 2.12610 A107 2.28833 0.00081 0.00034 0.00433 0.00467 2.29299 A108 1.90503 0.00025 0.00015 0.00240 0.00254 1.90757 A109 1.88723 0.00001 0.00029 -0.00018 0.00011 1.88735 A110 1.88335 -0.00046 -0.00012 -0.00310 -0.00321 1.88014 A111 1.92224 0.00013 0.00026 0.00102 0.00128 1.92352 A112 1.92910 -0.00003 -0.00001 -0.00283 -0.00284 1.92626 A113 1.93575 0.00008 -0.00056 0.00268 0.00212 1.93787 A114 1.88456 0.00000 -0.00018 -0.00045 -0.00063 1.88393 A115 1.94302 0.00010 0.00017 -0.00015 0.00003 1.94305 A116 1.94274 0.00019 0.00025 0.00163 0.00188 1.94462 A117 1.88916 -0.00006 -0.00034 0.00013 -0.00021 1.88895 A118 1.89033 -0.00006 -0.00010 -0.00107 -0.00116 1.88916 A119 1.91230 -0.00018 0.00016 -0.00017 -0.00001 1.91229 A120 1.89659 -0.00012 0.00005 0.00024 0.00029 1.89688 A121 1.93064 0.00045 -0.00001 0.00178 0.00176 1.93240 A122 1.94526 0.00036 0.00011 0.00141 0.00151 1.94677 A123 1.89893 -0.00014 -0.00007 -0.00092 -0.00100 1.89794 A124 1.88604 -0.00017 -0.00017 -0.00134 -0.00151 1.88453 A125 1.90529 -0.00040 0.00009 -0.00128 -0.00119 1.90410 A126 1.90161 -0.00035 0.00027 -0.00054 -0.00027 1.90135 A127 1.93812 -0.00035 -0.00020 0.00031 0.00011 1.93824 A128 1.92691 0.00041 0.00015 0.00005 0.00020 1.92711 A129 1.89135 0.00014 -0.00015 -0.00160 -0.00175 1.88960 A130 1.90561 0.00016 -0.00001 0.00061 0.00060 1.90621 A131 1.89966 -0.00001 -0.00006 0.00114 0.00108 1.90073 A132 2.07183 0.00030 0.00041 -0.00019 0.00022 2.07205 A133 2.16653 -0.00059 -0.00054 0.00023 -0.00030 2.16622 A134 2.04298 0.00029 0.00011 0.00009 0.00020 2.04318 A135 2.07394 -0.00006 0.00005 -0.00059 -0.00054 2.07340 A136 2.12710 0.00014 -0.00014 0.00070 0.00056 2.12766 A137 2.08213 -0.00007 0.00009 -0.00011 -0.00003 2.08210 A138 2.09552 0.00032 -0.00006 0.00084 0.00078 2.09630 A139 2.09203 -0.00038 0.00004 -0.00079 -0.00074 2.09129 A140 2.09563 0.00007 0.00001 -0.00005 -0.00003 2.09560 A141 2.09874 -0.00023 0.00006 -0.00060 -0.00054 2.09820 A142 2.08554 0.00020 0.00000 0.00042 0.00043 2.08596 A143 2.09890 0.00003 -0.00006 0.00017 0.00012 2.09902 A144 2.09556 -0.00006 0.00003 -0.00019 -0.00016 2.09540 A145 2.09521 0.00019 -0.00007 0.00049 0.00041 2.09562 A146 2.09241 -0.00013 0.00004 -0.00030 -0.00025 2.09216 A147 2.12346 -0.00044 0.00005 -0.00091 -0.00086 2.12261 A148 2.09088 0.00005 -0.00007 0.00057 0.00050 2.09138 A149 2.06883 0.00038 0.00002 0.00034 0.00036 2.06919 A150 3.28244 -0.00847 0.00053 -0.00764 -0.00716 3.27528 A151 3.07570 0.00245 0.00093 0.01411 0.01497 3.09067 D1 -0.75864 -0.00001 0.01191 0.00656 0.01843 -0.74021 D2 -2.67050 0.00008 0.00633 0.00358 0.00992 -2.66058 D3 2.44884 -0.00246 0.01098 -0.00754 0.00346 2.45230 D4 0.20680 -0.00961 -0.00519 -0.00739 -0.01257 0.19423 D5 2.92470 -0.00490 -0.00107 0.00108 0.00000 2.92471 D6 -0.03208 -0.00336 0.00402 -0.00451 -0.00050 -0.03258 D7 2.83323 -0.00430 0.00310 -0.01087 -0.00778 2.82544 D8 -2.01834 0.00234 -0.00079 -0.00347 -0.00431 -2.02265 D9 0.84698 0.00140 -0.00172 -0.00983 -0.01160 0.83537 D10 1.12113 0.00038 -0.00037 0.00498 0.00463 1.12576 D11 -2.29675 -0.00056 -0.00130 -0.00138 -0.00266 -2.29941 D12 1.74278 0.00411 0.00450 0.00929 0.01379 1.75657 D13 -1.24145 0.00402 0.00272 0.00845 0.01119 -1.23026 D14 -0.98740 0.00042 0.00054 0.00358 0.00407 -0.98333 D15 2.31156 0.00033 -0.00124 0.00275 0.00147 2.31303 D16 0.83994 -0.01490 0.00067 0.00776 0.00843 0.84838 D17 -0.54937 -0.00015 -0.00175 0.02022 0.01849 -0.53088 D18 1.46585 -0.00004 -0.00246 0.02095 0.01857 1.48441 D19 -2.68184 -0.00002 -0.00304 0.02842 0.02541 -2.65643 D20 2.33119 -0.00065 0.00055 0.00608 0.00665 2.33784 D21 -1.93678 -0.00054 -0.00017 0.00682 0.00672 -1.93006 D22 0.19872 -0.00052 -0.00075 0.01429 0.01356 0.21229 D23 -0.47217 -0.00147 0.00066 -0.01813 -0.01744 -0.48960 D24 2.85432 -0.00147 0.00140 -0.01637 -0.01502 2.83931 D25 2.89383 -0.00052 -0.00132 -0.00498 -0.00622 2.88761 D26 -0.06287 -0.00052 -0.00058 -0.00322 -0.00380 -0.06667 D27 0.24780 0.00046 -0.00164 0.01007 0.00843 0.25623 D28 -2.87233 0.00050 -0.00184 0.01045 0.00863 -2.86370 D29 -3.12489 0.00012 0.00039 -0.00223 -0.00185 -3.12674 D30 0.03817 0.00016 0.00019 -0.00185 -0.00165 0.03652 D31 -2.81318 0.00164 0.00158 0.01413 0.01573 -2.79745 D32 0.06391 0.00078 0.00074 0.00713 0.00788 0.07179 D33 0.50443 0.00223 -0.00233 0.01193 0.00953 0.51396 D34 -2.90166 0.00137 -0.00316 0.00493 0.00168 -2.89998 D35 -0.04168 -0.00075 -0.00064 -0.00846 -0.00909 -0.05077 D36 3.10931 -0.00045 -0.00055 -0.00184 -0.00239 3.10692 D37 2.93896 0.00063 0.00278 -0.00287 -0.00017 2.93879 D38 -0.19324 0.00092 0.00287 0.00375 0.00653 -0.18670 D39 0.14438 0.00120 0.01311 -0.02226 -0.00914 0.13524 D40 -2.01134 0.00042 0.01328 -0.03401 -0.02072 -2.03207 D41 2.18662 0.00080 0.01272 -0.02409 -0.01142 2.17520 D42 -2.80273 0.00077 0.00889 -0.02668 -0.01776 -2.82049 D43 1.32473 -0.00000 0.00905 -0.03842 -0.02934 1.29539 D44 -0.76049 0.00037 0.00850 -0.02851 -0.02004 -0.78053 D45 0.72721 0.00074 0.00165 -0.00954 -0.00784 0.71937 D46 -1.30790 -0.00263 0.00126 -0.01948 -0.01815 -1.32604 D47 2.84996 -0.00112 0.00176 -0.01685 -0.01510 2.83486 D48 -2.39221 0.00112 0.00266 -0.00665 -0.00397 -2.39619 D49 1.85587 -0.00225 0.00227 -0.01660 -0.01428 1.84159 D50 -0.26946 -0.00074 0.00277 -0.01396 -0.01123 -0.28069 D51 0.17292 -0.00102 -0.00137 -0.00196 -0.00331 0.16962 D52 -3.08413 -0.00041 -0.00009 0.00015 0.00006 -3.08407 D53 -2.98702 -0.00138 -0.00220 -0.00445 -0.00662 -2.99364 D54 0.03910 -0.00076 -0.00092 -0.00234 -0.00325 0.03585 D55 -0.04015 -0.00012 -0.00075 -0.00028 -0.00102 -0.04117 D56 3.09551 -0.00009 0.00012 -0.00388 -0.00374 3.09177 D57 3.12143 0.00024 0.00017 0.00234 0.00250 3.12393 D58 -0.02609 0.00027 0.00103 -0.00125 -0.00022 -0.02631 D59 2.95877 0.00109 0.00215 0.00544 0.00757 2.96634 D60 -0.03728 0.00091 0.00046 0.00496 0.00541 -0.03186 D61 -0.19718 0.00144 0.00521 0.00253 0.00773 -0.18945 D62 3.08996 0.00126 0.00352 0.00205 0.00557 3.09553 D63 0.02162 -0.00066 0.00017 -0.00565 -0.00549 0.01613 D64 -3.12565 -0.00022 0.00110 -0.00354 -0.00245 -3.12810 D65 -3.10685 -0.00109 -0.00262 -0.00325 -0.00586 -3.11271 D66 0.02906 -0.00064 -0.00169 -0.00113 -0.00282 0.02624 D67 -0.07643 0.00062 -0.00310 0.02434 0.02124 -0.05519 D68 2.01711 0.00171 -0.00322 0.04046 0.03724 2.05435 D69 -2.16199 0.00001 -0.00287 0.02943 0.02654 -2.13545 D70 3.04925 0.00106 0.00029 0.02125 0.02155 3.07079 D71 -1.14040 0.00215 0.00017 0.03737 0.03755 -1.10285 D72 0.96368 0.00046 0.00052 0.02634 0.02685 0.99053 D73 0.15735 -0.00203 -0.02725 -0.01913 -0.04634 0.11100 D74 2.16345 -0.00091 -0.02791 -0.00514 -0.03309 2.13036 D75 -1.98145 -0.00139 -0.02694 -0.01765 -0.04461 -2.02605 D76 -2.94209 -0.00256 -0.02692 -0.03576 -0.06263 -3.00473 D77 -0.93599 -0.00144 -0.02759 -0.02177 -0.04938 -0.98537 D78 1.20230 -0.00191 -0.02661 -0.03428 -0.06090 1.14141 D79 -3.11598 -0.00046 0.00031 -0.01391 -0.01354 -3.12952 D80 -0.00224 -0.00056 -0.00094 -0.01147 -0.01237 -0.01461 D81 -0.01118 -0.00007 0.00001 0.00075 0.00076 -0.01042 D82 3.10257 -0.00017 -0.00124 0.00318 0.00193 3.10449 D83 -0.03060 0.00048 0.00064 0.01147 0.01218 -0.01842 D84 3.11283 0.00095 0.00154 0.01410 0.01571 3.12854 D85 -3.13774 0.00003 0.00089 -0.00188 -0.00099 -3.13873 D86 0.00569 0.00050 0.00178 0.00076 0.00254 0.00823 D87 0.01227 -0.00038 -0.00176 -0.00194 -0.00370 0.00857 D88 -3.10110 -0.00027 -0.00050 -0.00437 -0.00485 -3.10596 D89 3.09572 -0.00054 -0.00209 -0.00006 -0.00215 3.09357 D90 -0.01766 -0.00043 -0.00082 -0.00249 -0.00330 -0.02096 D91 -0.00843 0.00068 0.00283 0.00236 0.00518 -0.00325 D92 3.12572 0.00009 0.00040 0.00112 0.00154 3.12727 D93 -3.09457 0.00082 0.00309 0.00096 0.00404 -3.09053 D94 0.03959 0.00023 0.00067 -0.00028 0.00040 0.03999 D95 0.11368 -0.00101 -0.01482 -0.00246 -0.01727 0.09641 D96 2.20480 -0.00070 -0.01425 0.00005 -0.01420 2.19061 D97 -1.98343 -0.00086 -0.01482 0.00140 -0.01342 -1.99685 D98 -3.09489 -0.00114 -0.01517 -0.00041 -0.01558 -3.11047 D99 -1.00377 -0.00083 -0.01460 0.00210 -0.01250 -1.01627 D100 1.09118 -0.00098 -0.01517 0.00344 -0.01172 1.07946 D101 1.13177 -0.00112 -0.00466 0.00456 -0.00009 1.13169 D102 -1.94254 -0.00123 -0.00451 0.00224 -0.00225 -1.94479 D103 -0.94408 -0.00046 -0.00466 0.00027 -0.00442 -0.94850 D104 2.26479 -0.00056 -0.00451 -0.00205 -0.00659 2.25820 D105 -3.03411 0.00139 -0.00426 0.01180 0.00756 -3.02655 D106 0.17476 0.00129 -0.00411 0.00949 0.00539 0.18015 D107 0.00203 0.00041 0.00027 0.00623 0.00649 0.00851 D108 3.13318 0.00007 0.00016 -0.00118 -0.00107 3.13211 D109 -3.11571 0.00046 0.00005 0.00674 0.00680 -3.10891 D110 0.01544 0.00012 -0.00005 -0.00068 -0.00076 0.01468 D111 3.09174 -0.00082 0.00212 -0.00958 -0.00748 3.08425 D112 -1.09484 -0.00063 0.00261 -0.00847 -0.00588 -1.10072 D113 1.02897 -0.00038 0.00272 -0.00622 -0.00353 1.02545 D114 -1.05194 -0.00037 0.00188 -0.00178 0.00012 -1.05182 D115 1.04467 -0.00018 0.00237 -0.00067 0.00173 1.04640 D116 -3.11471 0.00006 0.00248 0.00157 0.00408 -3.11063 D117 1.03583 0.00069 0.00178 -0.00112 0.00066 1.03649 D118 3.13244 0.00088 0.00228 -0.00001 0.00227 3.13471 D119 -1.02694 0.00112 0.00239 0.00224 0.00462 -1.02232 D120 -3.08860 0.00189 -0.00368 0.01972 0.01604 -3.07257 D121 -1.02344 0.00202 -0.00361 0.02005 0.01643 -1.00702 D122 1.09406 0.00203 -0.00372 0.02038 0.01664 1.11070 D123 1.06017 -0.00099 -0.00319 0.00250 -0.00069 1.05949 D124 3.12533 -0.00086 -0.00313 0.00282 -0.00029 3.12504 D125 -1.04036 -0.00086 -0.00324 0.00315 -0.00008 -1.04043 D126 -1.00909 -0.00081 -0.00277 0.00259 -0.00018 -1.00928 D127 1.05607 -0.00068 -0.00270 0.00291 0.00021 1.05627 D128 -3.10962 -0.00068 -0.00281 0.00324 0.00043 -3.10919 D129 -3.01817 -0.00131 -0.00546 0.00493 -0.00054 -3.01871 D130 -0.94366 -0.00120 -0.00571 0.00498 -0.00073 -0.94440 D131 1.19460 -0.00147 -0.00535 0.00428 -0.00108 1.19352 D132 -0.94952 0.00076 -0.00586 0.01292 0.00707 -0.94245 D133 1.12500 0.00087 -0.00610 0.01297 0.00688 1.13187 D134 -3.01993 0.00059 -0.00575 0.01227 0.00653 -3.01340 D135 1.16783 0.00063 -0.00594 0.01640 0.01045 1.17828 D136 -3.04084 0.00074 -0.00618 0.01645 0.01026 -3.03058 D137 -0.90258 0.00046 -0.00583 0.01575 0.00992 -0.89267 D138 0.00273 0.00019 -0.00072 0.00407 0.00335 0.00609 D139 -3.13252 -0.00030 -0.00175 0.00172 -0.00003 -3.13255 D140 3.13773 0.00023 0.00024 0.00005 0.00029 3.13803 D141 0.00248 -0.00026 -0.00079 -0.00229 -0.00309 -0.00061 D142 -3.05015 0.00050 -0.00485 0.01618 0.01132 -3.03883 D143 -0.98914 0.00052 -0.00466 0.01517 0.01050 -0.97863 D144 1.15253 0.00086 -0.00530 0.01818 0.01287 1.16540 D145 1.14931 -0.00124 -0.00442 -0.00219 -0.00661 1.14270 D146 -3.07287 -0.00123 -0.00422 -0.00320 -0.00742 -3.08029 D147 -0.93120 -0.00088 -0.00486 -0.00019 -0.00505 -0.93625 D148 -0.97307 0.00041 -0.00469 0.00938 0.00470 -0.96837 D149 1.08794 0.00042 -0.00450 0.00838 0.00388 1.09183 D150 -3.05357 0.00077 -0.00514 0.01139 0.00625 -3.04732 D151 3.11174 -0.00044 -0.00045 -0.00659 -0.00709 3.10465 D152 -1.09259 -0.00019 0.00006 -0.00360 -0.00358 -1.09617 D153 1.02562 -0.00035 0.00036 -0.00352 -0.00321 1.02242 D154 -1.03281 -0.00003 -0.00178 0.00572 0.00398 -1.02883 D155 1.04604 0.00023 -0.00126 0.00871 0.00748 1.05353 D156 -3.11893 0.00007 -0.00096 0.00879 0.00786 -3.11107 D157 1.05385 0.00012 -0.00137 0.00003 -0.00134 1.05251 D158 3.13270 0.00037 -0.00086 0.00302 0.00217 3.13487 D159 -1.03227 0.00021 -0.00056 0.00310 0.00255 -1.02972 D160 3.10405 -0.00025 -0.00044 0.00146 0.00100 3.10504 D161 -1.08965 -0.00036 -0.00104 -0.00020 -0.00127 -1.09092 D162 1.02312 -0.00007 -0.00027 0.00309 0.00281 1.02593 D163 0.96994 0.00007 0.00073 0.00360 0.00435 0.97429 D164 3.05943 -0.00003 0.00013 0.00194 0.00208 3.06151 D165 -1.11099 0.00025 0.00090 0.00524 0.00616 -1.10483 D166 -1.11967 0.00025 0.00004 0.00408 0.00413 -1.11554 D167 0.96983 0.00015 -0.00056 0.00242 0.00186 0.97169 D168 3.08259 0.00043 0.00021 0.00572 0.00594 3.08853 D169 0.00169 -0.00072 -0.00282 -0.00191 -0.00471 -0.00302 D170 -3.13153 -0.00005 -0.00008 -0.00047 -0.00055 -3.13207 D171 -3.13783 -0.00019 -0.00181 0.00108 -0.00069 -3.13852 D172 0.01214 0.00048 0.00093 0.00252 0.00347 0.01562 D173 3.13978 0.00017 -0.00037 0.00075 0.00038 3.14016 D174 -1.07200 0.00015 -0.00081 0.00055 -0.00025 -1.07225 D175 1.06712 0.00013 -0.00029 0.00138 0.00110 1.06821 D176 1.07040 -0.00008 -0.00097 -0.00109 -0.00207 1.06833 D177 -3.14138 -0.00009 -0.00141 -0.00129 -0.00270 3.13910 D178 -1.00227 -0.00012 -0.00089 -0.00046 -0.00135 -1.00362 D179 -1.07467 -0.00025 -0.00043 -0.00326 -0.00369 -1.07836 D180 0.99674 -0.00027 -0.00086 -0.00346 -0.00433 0.99241 D181 3.13585 -0.00029 -0.00035 -0.00263 -0.00298 3.13287 D182 -3.12653 -0.00030 -0.00072 -0.00083 -0.00155 -3.12808 D183 -1.04301 -0.00028 -0.00079 -0.00075 -0.00153 -1.04454 D184 1.08019 -0.00023 -0.00061 -0.00018 -0.00079 1.07940 D185 -1.04626 0.00009 -0.00021 0.00256 0.00235 -1.04392 D186 1.03726 0.00011 -0.00028 0.00264 0.00236 1.03962 D187 -3.12273 0.00016 -0.00010 0.00321 0.00311 -3.11962 D188 1.09490 0.00020 -0.00044 0.00150 0.00107 1.09597 D189 -3.10476 0.00022 -0.00050 0.00159 0.00109 -3.10368 D190 -0.98157 0.00027 -0.00032 0.00215 0.00183 -0.97973 D191 3.14099 0.00018 0.00021 0.00085 0.00106 -3.14113 D192 -1.06031 -0.00008 0.00007 -0.00127 -0.00120 -1.06151 D193 1.04840 -0.00005 -0.00004 0.00040 0.00037 1.04877 D194 1.05910 0.00017 0.00010 0.00147 0.00157 1.06067 D195 3.14098 -0.00009 -0.00003 -0.00065 -0.00069 3.14030 D196 -1.03349 -0.00006 -0.00014 0.00102 0.00088 -1.03261 D197 -1.07808 -0.00004 0.00017 0.00029 0.00046 -1.07763 D198 1.00380 -0.00030 0.00003 -0.00184 -0.00180 1.00200 D199 3.11251 -0.00027 -0.00008 -0.00016 -0.00024 3.11227 D200 0.04527 -0.00008 -0.00001 -0.00187 -0.00187 0.04340 D201 -3.08939 -0.00006 0.00029 -0.00180 -0.00150 -3.09089 D202 3.12434 -0.00002 -0.00017 0.00029 0.00012 3.12446 D203 -0.01032 -0.00000 0.00013 0.00036 0.00050 -0.00983 D204 3.08572 0.00011 -0.00024 0.00183 0.00159 3.08731 D205 -0.05003 0.00005 -0.00022 0.00171 0.00150 -0.04853 D206 0.01038 0.00000 -0.00010 -0.00044 -0.00054 0.00984 D207 -3.12536 -0.00006 -0.00008 -0.00056 -0.00064 -3.12600 D208 -3.14073 -0.00000 -0.00019 -0.00009 -0.00028 -3.14102 D209 0.00387 -0.00002 -0.00012 -0.00032 -0.00044 0.00343 D210 0.00782 0.00002 0.00011 -0.00002 0.00009 0.00791 D211 -3.13076 0.00000 0.00018 -0.00024 -0.00006 -3.13082 D212 3.13990 0.00006 0.00011 0.00069 0.00080 3.14070 D213 0.00292 0.00003 0.00007 0.00032 0.00039 0.00331 D214 0.00132 0.00004 0.00019 0.00046 0.00065 0.00197 D215 -3.13566 0.00001 0.00015 0.00009 0.00024 -3.13543 D216 3.13497 0.00002 -0.00008 0.00017 0.00009 3.13507 D217 -0.00284 -0.00003 -0.00005 -0.00038 -0.00043 -0.00327 D218 -0.00201 -0.00001 -0.00012 -0.00020 -0.00032 -0.00233 D219 -3.13982 -0.00005 -0.00009 -0.00075 -0.00084 -3.14066 D220 -0.00404 0.00001 0.00006 0.00045 0.00052 -0.00352 D221 3.13178 0.00007 0.00004 0.00057 0.00062 3.13239 D222 3.14132 -0.00003 0.00010 -0.00010 -0.00000 3.14132 D223 -0.00605 0.00002 0.00008 0.00002 0.00010 -0.00595 Item Value Threshold Converged? Maximum Force 0.023041 0.000450 NO RMS Force 0.002225 0.000300 NO Maximum Displacement 0.326660 0.001800 NO RMS Displacement 0.063663 0.001200 NO Predicted change in Energy=-1.355814D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.738574 -0.686917 0.103716 2 16 0 -1.769446 0.397430 -1.610129 3 16 0 -4.538466 -0.384230 0.033550 4 16 0 -3.699791 0.816708 1.472959 5 16 0 -1.927809 -0.128969 1.906539 6 7 0 1.743147 -0.168272 1.150655 7 7 0 0.914331 -1.654199 2.525683 8 7 0 1.649508 -0.543375 -1.336305 9 7 0 0.425602 -2.056151 -2.324425 10 7 0 1.252214 1.783898 -0.440615 11 7 0 -0.106215 3.478391 -0.145943 12 5 0 2.101789 0.467528 -0.231331 13 6 0 0.679953 -1.013916 1.339172 14 6 0 2.586324 -0.221416 2.255422 15 1 0 3.485376 0.381167 2.322831 16 6 0 2.072102 -1.136642 3.113597 17 1 0 2.427941 -1.477950 4.077790 18 6 0 0.249918 -2.872801 3.098741 19 6 0 -0.686362 -3.505530 2.067359 20 1 0 -1.103534 -4.424045 2.507881 21 1 0 -1.511401 -2.840671 1.783532 22 1 0 -0.112590 -3.778868 1.165859 23 6 0 -0.485003 -2.509474 4.397328 24 1 0 -0.904339 -3.426998 4.838263 25 1 0 0.220167 -2.072547 5.123344 26 1 0 -1.298226 -1.797152 4.208957 27 6 0 1.351131 -3.911117 3.414191 28 1 0 0.862322 -4.850223 3.714117 29 1 0 1.968610 -4.106076 2.523509 30 1 0 2.001105 -3.597058 4.242847 31 6 0 0.468034 -1.219224 -1.251845 32 6 0 2.326668 -0.924103 -2.488256 33 1 0 3.285233 -0.497028 -2.762858 34 6 0 1.569636 -1.870305 -3.104248 35 1 0 1.738944 -2.427092 -4.018446 36 6 0 -0.610333 -3.067483 -2.706142 37 6 0 -1.734869 -3.186701 -1.671895 38 1 0 -2.377537 -4.022262 -1.991393 39 1 0 -1.336573 -3.420317 -0.675819 40 1 0 -2.345612 -2.277240 -1.612863 41 6 0 -1.212746 -2.654362 -4.058198 42 1 0 -1.949261 -3.411525 -4.367519 43 1 0 -1.718972 -1.681007 -3.960078 44 1 0 -0.443978 -2.585823 -4.842934 45 6 0 0.098595 -4.434258 -2.809918 46 1 0 -0.643528 -5.209843 -3.053154 47 1 0 0.867436 -4.439478 -3.597149 48 1 0 0.570325 -4.688384 -1.846824 49 6 0 0.439757 2.393313 0.427835 50 1 0 0.238391 2.040189 1.433459 51 6 0 1.214765 2.500475 -1.622399 52 1 0 1.799280 2.190862 -2.484197 53 6 0 0.372151 3.559340 -1.445546 54 1 0 0.063327 4.349538 -2.119871 55 6 0 -1.113872 4.415955 0.444535 56 6 0 -1.359541 4.038435 1.908386 57 1 0 -2.099481 4.739745 2.319334 58 1 0 -1.765625 3.018511 1.996294 59 1 0 -0.437649 4.121079 2.505199 60 6 0 -0.551737 5.842544 0.351559 61 1 0 -1.279328 6.537604 0.795787 62 1 0 0.397118 5.923804 0.902962 63 1 0 -0.387745 6.144848 -0.693618 64 6 0 -2.412548 4.280271 -0.368501 65 1 0 -3.168252 4.962488 0.049060 66 1 0 -2.248848 4.550578 -1.423687 67 1 0 -2.790249 3.247285 -0.319370 68 6 0 3.692575 0.777293 -0.322370 69 6 0 4.598470 -0.307961 -0.299134 70 1 0 4.198937 -1.329328 -0.261959 71 6 0 5.982862 -0.115153 -0.313487 72 1 0 6.656425 -0.975562 -0.295313 73 6 0 6.505927 1.186791 -0.347829 74 1 0 7.587015 1.344995 -0.358375 75 6 0 5.633436 2.279700 -0.363333 76 1 0 6.031225 3.297488 -0.383891 77 6 0 4.244450 2.071640 -0.348561 78 1 0 3.584477 2.944944 -0.352387 79 16 0 -3.849388 0.435528 -1.716597 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0856793 0.0721123 0.0614245 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7389.0690424865 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187016 LenP2D= 358845. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 108 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.43D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999916 -0.004770 -0.000628 -0.012004 Ang= -1.48 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 74850075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2428 89. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3751 3593. Error on total polarization charges = 0.02435 SCF Done: E(RMN15L) = -4904.30826080 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187016 LenP2D= 358845. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000807255 -0.003054238 0.001920701 2 16 -0.002746294 0.001009672 -0.001987850 3 16 0.001258490 0.001127957 -0.002565906 4 16 0.001421730 -0.002017357 0.000798241 5 16 -0.001642521 0.001184003 -0.000376011 6 7 -0.000363100 -0.000154043 0.001069522 7 7 -0.000927971 0.000254438 -0.001244409 8 7 -0.000007020 0.000186911 0.001565586 9 7 0.000568755 0.000609852 -0.000367894 10 7 -0.001104144 0.000305058 -0.001073961 11 7 0.000644161 0.000755676 0.000153108 12 5 0.000400958 -0.000248448 -0.000548744 13 6 0.002403913 0.000854821 -0.000406451 14 6 0.000338892 -0.000640079 0.000041942 15 1 0.000068072 0.000548246 -0.000347762 16 6 -0.000358399 -0.000540954 0.000378696 17 1 -0.000255203 0.000610130 0.000511805 18 6 0.001022085 0.000014197 0.000914748 19 6 0.000018327 0.000019943 0.000084627 20 1 -0.000157023 -0.000064134 0.000198700 21 1 -0.000091856 -0.000788654 -0.000631694 22 1 0.000326066 -0.000516011 -0.000157161 23 6 0.000913704 0.000605954 -0.000373287 24 1 -0.000124655 -0.000049330 0.000363336 25 1 -0.000519253 0.000249197 -0.000227541 26 1 -0.000467616 -0.000777261 -0.000834459 27 6 -0.000340884 -0.000565428 -0.000457780 28 1 -0.000073391 -0.000258089 0.000220601 29 1 0.000470366 0.000158546 -0.000316426 30 1 0.000006373 0.000694762 -0.000193231 31 6 -0.000116370 0.000695632 0.000967105 32 6 -0.000918897 -0.000352622 -0.000049346 33 1 0.000502548 0.000386324 -0.000220211 34 6 -0.000536714 -0.000498889 -0.000359484 35 1 0.000603092 0.000087773 0.000000518 36 6 0.000988586 -0.000257980 0.000738373 37 6 0.000233547 0.000767366 -0.000051243 38 1 -0.000009454 -0.000155311 0.000163377 39 1 -0.001074805 0.000945560 0.000447455 40 1 -0.000664139 -0.000174502 -0.000632658 41 6 0.000332620 -0.000772708 0.000275695 42 1 -0.000138929 -0.000622472 0.000289260 43 1 -0.000101229 0.000057892 -0.000189714 44 1 0.000567787 0.000087875 -0.000188422 45 6 -0.000097964 -0.000835336 -0.001325020 46 1 -0.000049729 -0.000272393 -0.000203715 47 1 0.000276982 0.000239588 0.000366004 48 1 -0.000059615 0.000508878 0.000319324 49 6 0.001117490 -0.000418560 -0.000649840 50 1 -0.000345815 0.000157620 0.000448920 51 6 -0.000229231 0.000462515 0.000727765 52 1 0.000573056 -0.000070389 -0.000134998 53 6 -0.000761524 -0.000271936 0.000414885 54 1 0.000128996 -0.000231169 -0.000480650 55 6 -0.000344721 -0.000531156 0.000209990 56 6 0.000194930 -0.000675325 -0.000385997 57 1 -0.000304548 -0.000019750 -0.000228723 58 1 0.000095321 0.000028044 0.000307533 59 1 0.000147067 0.000528209 0.000183320 60 6 -0.000111175 -0.000249222 0.000371933 61 1 -0.000353750 -0.000042980 -0.000140217 62 1 0.000199012 0.000541883 -0.000038141 63 1 0.000426548 -0.000099723 -0.000292469 64 6 0.000211298 0.000529775 0.000074419 65 1 -0.000381262 0.000095445 -0.000226016 66 1 0.000309951 -0.000113395 -0.000313282 67 1 0.000038419 -0.000190159 0.000737070 68 6 0.000096242 -0.000139306 -0.000276885 69 6 -0.000234649 0.000133858 -0.000682180 70 1 -0.000023427 -0.000201205 0.000443864 71 6 -0.000326089 -0.000206633 -0.000302729 72 1 0.000396777 0.000218981 0.000453391 73 6 -0.000433988 -0.000496658 0.000043560 74 1 0.000397036 0.000386128 -0.000057670 75 6 -0.000130949 -0.000462038 0.000669949 76 1 -0.000000545 0.000262343 -0.000486122 77 6 0.000483467 0.000318262 0.000345924 78 1 -0.000467960 -0.000178768 -0.000413219 79 16 0.000021398 0.001585293 0.003218272 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218272 RMS 0.000695473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013822043 RMS 0.001282855 Search for a local minimum. Step number 18 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 13 15 16 17 18 DE= -1.15D-03 DEPred=-1.36D-03 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 1.2613D-01 5.8551D-01 Trust test= 8.49D-01 RLast= 1.95D-01 DXMaxT set to 1.26D-01 ITU= 1 0 -1 1 -1 0 0 0 -1 1 -1 0 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00302 0.00323 0.00333 0.00361 Eigenvalues --- 0.00385 0.00444 0.00447 0.00468 0.00518 Eigenvalues --- 0.00546 0.00591 0.00697 0.00908 0.01144 Eigenvalues --- 0.01261 0.01377 0.01398 0.01465 0.01589 Eigenvalues --- 0.01601 0.01729 0.01933 0.02094 0.02150 Eigenvalues --- 0.02215 0.02231 0.02245 0.02271 0.02279 Eigenvalues --- 0.02280 0.02282 0.02366 0.02415 0.02478 Eigenvalues --- 0.02513 0.02531 0.02594 0.02599 0.02607 Eigenvalues --- 0.02628 0.02818 0.03162 0.03692 0.04379 Eigenvalues --- 0.04497 0.04526 0.04773 0.04920 0.04954 Eigenvalues --- 0.05316 0.05335 0.05371 0.05451 0.05480 Eigenvalues --- 0.05544 0.05554 0.05567 0.05598 0.05605 Eigenvalues --- 0.05624 0.05647 0.05663 0.05767 0.05782 Eigenvalues --- 0.05815 0.05830 0.05842 0.05852 0.05878 Eigenvalues --- 0.05892 0.05982 0.06039 0.06062 0.06190 Eigenvalues --- 0.07878 0.08210 0.09507 0.10711 0.12753 Eigenvalues --- 0.13600 0.14298 0.14593 0.15010 0.15186 Eigenvalues --- 0.15330 0.15355 0.15480 0.15805 0.15873 Eigenvalues --- 0.15950 0.15992 0.15993 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16006 0.16022 0.16048 0.16084 0.16177 Eigenvalues --- 0.16446 0.16590 0.17087 0.18078 0.18831 Eigenvalues --- 0.19852 0.20669 0.21867 0.22002 0.22004 Eigenvalues --- 0.22585 0.22840 0.22861 0.23308 0.23361 Eigenvalues --- 0.23489 0.23580 0.24075 0.24474 0.24891 Eigenvalues --- 0.24948 0.25241 0.25918 0.26332 0.26709 Eigenvalues --- 0.27680 0.28631 0.29071 0.29158 0.29201 Eigenvalues --- 0.29771 0.29884 0.30053 0.30083 0.30319 Eigenvalues --- 0.31064 0.31593 0.31673 0.32597 0.32804 Eigenvalues --- 0.33046 0.34178 0.38932 0.40861 0.42109 Eigenvalues --- 0.42581 0.44273 0.44359 0.44922 0.46644 Eigenvalues --- 0.46876 0.47994 0.48033 0.48423 0.49297 Eigenvalues --- 0.49791 0.50723 0.50879 0.51184 0.51264 Eigenvalues --- 0.51273 0.51309 0.51320 0.51326 0.51337 Eigenvalues --- 0.51338 0.51342 0.51352 0.51372 0.51376 Eigenvalues --- 0.51385 0.51395 0.51401 0.51428 0.51437 Eigenvalues --- 0.51456 0.51459 0.51469 0.51474 0.51485 Eigenvalues --- 0.51511 0.51537 0.51730 0.52198 0.53575 Eigenvalues --- 0.54693 0.56049 0.56481 0.57140 0.57584 Eigenvalues --- 0.57605 0.57620 0.57634 0.57656 0.57671 Eigenvalues --- 0.57697 0.57720 0.57734 0.57743 0.57805 Eigenvalues --- 0.58196 0.65154 0.90054 1.67336 5.51656 Eigenvalues --- 1740.30618 RFO step: Lambda=-1.17594008D-03 EMin= 2.30054890D-03 Quartic linear search produced a step of -0.12201. Iteration 1 RMS(Cart)= 0.05651733 RMS(Int)= 0.00101145 Iteration 2 RMS(Cart)= 0.00155886 RMS(Int)= 0.00007380 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00007378 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29919 -0.00296 -0.00048 -0.00333 -0.00381 4.29538 R2 4.21530 -0.00111 -0.00106 0.01139 0.01032 4.22562 R3 3.60809 -0.00097 -0.00026 -0.00779 -0.00806 3.60002 R4 3.57393 0.00061 -0.00177 -0.01128 -0.01313 3.56081 R5 3.93633 -0.00137 -0.00164 -0.01119 -0.01284 3.92349 R6 3.88086 -0.00124 0.00008 0.00814 0.00822 3.88908 R7 3.88302 0.00004 -0.00061 0.00130 0.00069 3.88371 R8 2.95351 0.00046 0.00004 -0.00056 -0.00051 2.95300 R9 2.59177 -0.00083 0.00049 -0.00097 -0.00051 2.59126 R10 2.62820 0.00034 -0.00006 0.00087 0.00081 2.62901 R11 2.58603 -0.00261 -0.00025 -0.00458 -0.00482 2.58121 R12 2.64153 -0.00017 0.00022 -0.00044 -0.00023 2.64129 R13 2.83763 -0.00123 0.00038 -0.00317 -0.00279 2.83484 R14 2.95635 -0.00013 0.00060 -0.00128 -0.00059 2.95576 R15 2.57709 -0.00050 0.00015 0.00077 0.00099 2.57808 R16 2.62562 -0.00002 0.00014 -0.00006 0.00011 2.62573 R17 2.57216 0.00015 -0.00070 0.00003 -0.00067 2.57149 R18 2.63986 -0.00015 0.00003 0.00101 0.00100 2.64085 R19 2.82933 0.00038 -0.00044 0.00171 0.00127 2.83060 R20 2.98697 0.00008 0.00048 0.00235 0.00283 2.98979 R21 2.52523 -0.00103 0.00054 -0.00161 -0.00107 2.52416 R22 2.61268 -0.00038 -0.00006 -0.00072 -0.00079 2.61189 R23 2.53864 -0.00052 0.00055 -0.00107 -0.00051 2.53813 R24 2.62145 -0.00037 -0.00005 -0.00064 -0.00069 2.62076 R25 2.83022 -0.00019 0.00035 -0.00155 -0.00120 2.82902 R26 3.06744 -0.00038 0.00034 -0.00368 -0.00334 3.06410 R27 2.04924 0.00063 0.00073 0.00146 0.00219 2.05143 R28 2.56232 0.00101 0.00021 0.00096 0.00117 2.56349 R29 2.04648 0.00084 0.00066 0.00207 0.00274 2.04921 R30 2.89117 0.00125 -0.00011 0.00257 0.00246 2.89363 R31 2.90210 0.00010 0.00007 -0.00020 -0.00013 2.90196 R32 2.92162 -0.00047 0.00072 -0.00170 -0.00098 2.92064 R33 2.08021 0.00025 0.00041 -0.00005 0.00036 2.08057 R34 2.07292 0.00092 0.00055 0.00144 0.00199 2.07491 R35 2.08439 0.00042 0.00049 0.00096 0.00144 2.08583 R36 2.08052 0.00038 0.00042 0.00013 0.00055 2.08106 R37 2.08322 0.00036 0.00041 0.00017 0.00058 2.08380 R38 2.07373 0.00121 0.00044 0.00162 0.00206 2.07579 R39 2.07939 0.00031 0.00045 -0.00005 0.00040 2.07979 R40 2.08093 0.00049 0.00042 0.00023 0.00065 2.08158 R41 2.07678 0.00068 0.00033 0.00134 0.00167 2.07845 R42 2.04985 0.00066 0.00070 0.00155 0.00226 2.05211 R43 2.56881 0.00031 0.00035 -0.00027 0.00004 2.56885 R44 2.04792 0.00046 0.00073 0.00150 0.00222 2.05015 R45 2.89595 0.00116 -0.00016 0.00420 0.00405 2.89999 R46 2.90405 0.00104 -0.00022 0.00479 0.00457 2.90863 R47 2.91620 -0.00066 0.00042 -0.00299 -0.00257 2.91363 R48 2.08150 0.00022 0.00044 0.00005 0.00049 2.08199 R49 2.07473 0.00134 0.00047 0.00022 0.00068 2.07541 R50 2.07320 0.00093 0.00040 0.00021 0.00061 2.07381 R51 2.07992 0.00069 0.00037 0.00080 0.00118 2.08110 R52 2.08154 0.00020 0.00071 0.00197 0.00268 2.08422 R53 2.08000 0.00061 0.00031 -0.00044 -0.00012 2.07987 R54 2.07994 0.00011 0.00047 -0.00044 0.00002 2.07996 R55 2.07945 0.00020 0.00047 0.00062 0.00109 2.08054 R56 2.08270 0.00060 0.00045 0.00085 0.00129 2.08399 R57 2.04974 0.00058 0.00076 0.00115 0.00191 2.05165 R58 2.05296 0.00058 0.00074 0.00132 0.00206 2.05502 R59 2.57895 0.00018 -0.00004 0.00008 0.00004 2.57899 R60 2.04798 0.00054 0.00074 0.00123 0.00197 2.04995 R61 2.89426 -0.00022 0.00028 -0.00074 -0.00046 2.89381 R62 2.90293 0.00015 0.00012 0.00111 0.00122 2.90415 R63 2.90674 -0.00036 0.00032 -0.00056 -0.00024 2.90650 R64 2.07717 0.00038 0.00044 0.00027 0.00071 2.07788 R65 2.08117 0.00026 0.00030 0.00013 0.00042 2.08159 R66 2.08119 0.00056 0.00042 0.00024 0.00067 2.08185 R67 2.07856 0.00038 0.00043 0.00016 0.00059 2.07915 R68 2.07953 0.00056 0.00041 0.00032 0.00074 2.08027 R69 2.07928 0.00051 0.00044 0.00043 0.00087 2.08016 R70 2.07944 0.00042 0.00043 0.00004 0.00047 2.07991 R71 2.08152 0.00045 0.00043 0.00013 0.00056 2.08207 R72 2.08053 0.00075 0.00019 0.00143 0.00161 2.08214 R73 2.67178 -0.00029 0.00012 -0.00065 -0.00053 2.67125 R74 2.65947 -0.00012 0.00023 -0.00033 -0.00011 2.65937 R75 2.07371 0.00048 0.00068 0.00069 0.00137 2.07508 R76 2.64151 -0.00009 0.00018 -0.00018 -0.00001 2.64151 R77 2.06519 0.00064 0.00071 0.00115 0.00186 2.06704 R78 2.65225 -0.00004 0.00030 -0.00014 0.00016 2.65241 R79 2.06481 0.00055 0.00070 0.00096 0.00166 2.06647 R80 2.64287 0.00001 0.00012 0.00024 0.00036 2.64323 R81 2.06539 0.00056 0.00070 0.00092 0.00161 2.06700 R82 2.65423 -0.00025 0.00014 -0.00060 -0.00046 2.65377 R83 2.06857 0.00064 0.00068 0.00115 0.00182 2.07039 A1 1.82146 -0.00721 0.00084 -0.00352 -0.00340 1.81806 A2 2.70390 0.00154 -0.00144 -0.02827 -0.02984 2.67405 A3 1.45382 0.00338 0.00003 0.00690 0.00772 1.46154 A4 1.48666 0.00594 -0.00059 -0.00427 -0.00542 1.48125 A5 1.51235 -0.00201 -0.00092 -0.00182 -0.00247 1.50988 A6 2.09402 -0.01234 0.00043 -0.01846 -0.01803 2.07600 A7 1.80384 0.00057 0.00108 -0.01766 -0.01658 1.78726 A8 1.98705 -0.01382 -0.00159 -0.02747 -0.02906 1.95799 A9 2.15346 -0.00076 -0.00022 -0.00308 -0.00334 2.15012 A10 2.18807 0.00112 0.00069 0.00153 0.00223 2.19029 A11 1.91477 -0.00037 -0.00019 -0.00157 -0.00177 1.91300 A12 1.91058 0.00068 -0.00013 0.00243 0.00229 1.91288 A13 2.25855 -0.00238 -0.00184 -0.00376 -0.00562 2.25293 A14 2.10185 0.00171 0.00182 -0.00029 0.00149 2.10334 A15 2.12581 0.00000 -0.00002 0.00155 0.00151 2.12732 A16 2.24178 -0.00000 0.00054 -0.00017 0.00015 2.24193 A17 1.91535 0.00000 -0.00052 -0.00085 -0.00143 1.91393 A18 1.90981 0.00031 -0.00013 0.00098 0.00087 1.91068 A19 2.26244 -0.00221 -0.00146 -0.00404 -0.00552 2.25693 A20 2.11085 0.00190 0.00158 0.00297 0.00453 2.11537 A21 2.24023 0.00014 0.00091 -0.00077 0.00013 2.24036 A22 2.16443 -0.00045 -0.00074 -0.00048 -0.00123 2.16320 A23 1.87830 0.00031 -0.00022 0.00108 0.00085 1.87914 A24 1.88297 0.00021 -0.00027 0.00102 0.00073 1.88369 A25 2.22772 -0.00008 0.00064 -0.00142 -0.00085 2.22687 A26 2.17104 -0.00014 -0.00037 -0.00055 -0.00099 2.17005 A27 1.87060 -0.00103 -0.00146 -0.00006 -0.00135 1.86925 A28 1.90978 0.00046 -0.00090 0.00223 0.00120 1.91098 A29 1.93062 0.00048 0.00103 0.00255 0.00360 1.93421 A30 1.86422 0.00039 0.00104 -0.00286 -0.00187 1.86236 A31 1.94660 0.00017 0.00095 -0.00313 -0.00223 1.94437 A32 1.93949 -0.00048 -0.00072 0.00112 0.00044 1.93993 A33 1.96210 0.00190 0.00110 0.00418 0.00512 1.96722 A34 2.44714 -0.00280 -0.00122 -0.00848 -0.00964 2.43750 A35 1.84928 0.00074 0.00025 0.00104 0.00129 1.85057 A36 2.13031 0.00021 0.00029 0.00240 0.00268 2.13299 A37 1.87405 -0.00029 0.00002 0.00123 0.00125 1.87529 A38 2.27858 0.00008 -0.00031 -0.00347 -0.00379 2.27479 A39 1.87322 -0.00076 0.00011 -0.00281 -0.00270 1.87052 A40 2.12931 0.00040 0.00044 0.00167 0.00211 2.13143 A41 2.28052 0.00036 -0.00054 0.00111 0.00058 2.28110 A42 1.92744 0.00020 -0.00155 0.00267 0.00111 1.92855 A43 1.92032 -0.00046 0.00041 -0.00776 -0.00734 1.91298 A44 1.88360 -0.00025 0.00140 -0.00879 -0.00737 1.87623 A45 1.95522 -0.00028 -0.00050 -0.00393 -0.00450 1.95072 A46 1.87098 0.00016 0.00027 0.01020 0.01047 1.88144 A47 1.90415 0.00065 0.00004 0.00796 0.00799 1.91214 A48 1.88307 -0.00014 0.00010 0.00076 0.00086 1.88393 A49 1.96497 0.00035 -0.00084 -0.00398 -0.00482 1.96015 A50 1.91253 0.00053 0.00020 0.00310 0.00330 1.91583 A51 1.90101 -0.00010 0.00020 0.00048 0.00068 1.90169 A52 1.89382 -0.00011 0.00026 0.00165 0.00191 1.89573 A53 1.90707 -0.00054 0.00011 -0.00180 -0.00169 1.90538 A54 1.90050 0.00001 -0.00014 -0.00154 -0.00169 1.89882 A55 1.92255 0.00075 -0.00025 0.00501 0.00476 1.92731 A56 1.94234 -0.00051 0.00001 -0.00529 -0.00529 1.93706 A57 1.88618 -0.00018 0.00015 0.00101 0.00116 1.88734 A58 1.90441 0.00011 0.00013 0.00109 0.00120 1.90561 A59 1.90690 -0.00016 0.00011 -0.00012 -0.00000 1.90690 A60 1.88849 -0.00006 0.00023 0.00255 0.00279 1.89127 A61 1.93186 -0.00013 -0.00018 -0.00279 -0.00299 1.92887 A62 1.96404 -0.00005 -0.00005 -0.00628 -0.00634 1.95769 A63 1.89490 0.00016 -0.00001 0.00351 0.00350 1.89840 A64 1.87664 0.00018 -0.00015 0.00497 0.00482 1.88146 A65 1.90587 -0.00008 0.00016 -0.00133 -0.00120 1.90467 A66 2.04613 0.00107 0.00074 0.00555 0.00610 2.05222 A67 2.37170 -0.00100 -0.00137 -0.00794 -0.00934 2.36236 A68 1.85764 -0.00007 0.00059 -0.00012 0.00047 1.85811 A69 2.13256 -0.00003 0.00026 0.00139 0.00162 2.13418 A70 1.87027 0.00023 0.00010 0.00174 0.00188 1.87215 A71 2.28031 -0.00020 -0.00035 -0.00312 -0.00349 2.27682 A72 1.87100 -0.00049 -0.00006 -0.00158 -0.00165 1.86935 A73 2.12999 0.00063 0.00031 0.00409 0.00440 2.13439 A74 2.28219 -0.00015 -0.00025 -0.00252 -0.00276 2.27943 A75 1.96949 -0.00151 -0.00005 -0.00402 -0.00407 1.96542 A76 1.89015 0.00095 -0.00125 0.00267 0.00139 1.89154 A77 1.87292 0.00041 0.00053 -0.00143 -0.00090 1.87202 A78 1.90396 0.00047 -0.00086 -0.00708 -0.00795 1.89601 A79 1.88977 0.00065 0.00026 0.00699 0.00727 1.89703 A80 1.93801 -0.00103 0.00143 0.00306 0.00450 1.94250 A81 1.86648 -0.00006 0.00007 -0.00335 -0.00329 1.86320 A82 1.94190 0.00078 -0.00033 0.00904 0.00872 1.95061 A83 1.96095 -0.00006 -0.00040 -0.00291 -0.00331 1.95764 A84 1.88958 -0.00017 0.00020 -0.00024 -0.00004 1.88954 A85 1.89615 -0.00003 0.00031 -0.00023 0.00006 1.89621 A86 1.90661 -0.00047 0.00019 -0.00241 -0.00222 1.90438 A87 1.90143 0.00011 -0.00004 0.00441 0.00435 1.90578 A88 1.91700 -0.00008 -0.00056 -0.00857 -0.00912 1.90789 A89 1.95003 -0.00003 0.00048 0.00503 0.00549 1.95553 A90 1.90222 -0.00002 -0.00006 -0.00186 -0.00192 1.90031 A91 1.88583 0.00002 0.00017 0.00153 0.00166 1.88749 A92 1.90654 0.00001 0.00002 -0.00050 -0.00048 1.90607 A93 1.90627 -0.00050 0.00054 0.00214 0.00268 1.90895 A94 1.95334 0.00069 -0.00068 -0.00065 -0.00135 1.95200 A95 1.91993 0.00005 -0.00036 -0.00565 -0.00602 1.91391 A96 1.88563 -0.00008 0.00028 0.00400 0.00428 1.88991 A97 1.89572 0.00019 0.00009 0.00293 0.00303 1.89874 A98 1.90182 -0.00036 0.00016 -0.00247 -0.00233 1.89949 A99 1.91546 -0.00001 0.00007 -0.00083 -0.00075 1.91470 A100 2.17357 -0.00008 0.00007 0.00048 0.00053 2.17410 A101 2.19382 0.00008 -0.00014 0.00013 -0.00004 2.19378 A102 2.11272 0.00022 0.00031 0.00409 0.00441 2.11713 A103 1.88398 -0.00021 0.00018 -0.00049 -0.00032 1.88366 A104 2.28647 -0.00000 -0.00049 -0.00359 -0.00408 2.28239 A105 1.86402 -0.00029 0.00024 -0.00073 -0.00047 1.86355 A106 2.12610 0.00025 0.00033 0.00403 0.00436 2.13046 A107 2.29299 0.00004 -0.00057 -0.00333 -0.00390 2.28909 A108 1.90757 0.00009 -0.00031 -0.00056 -0.00087 1.90670 A109 1.88735 -0.00006 -0.00001 -0.00064 -0.00065 1.88670 A110 1.88014 -0.00011 0.00039 -0.00166 -0.00127 1.87887 A111 1.92352 -0.00000 -0.00016 0.00195 0.00179 1.92531 A112 1.92626 -0.00008 0.00035 -0.00088 -0.00053 1.92573 A113 1.93787 0.00016 -0.00026 0.00167 0.00141 1.93927 A114 1.88393 -0.00003 0.00008 0.00144 0.00151 1.88545 A115 1.94305 0.00004 -0.00000 -0.00227 -0.00228 1.94077 A116 1.94462 -0.00002 -0.00023 -0.00184 -0.00207 1.94254 A117 1.88895 0.00008 0.00003 0.00224 0.00226 1.89122 A118 1.88916 0.00004 0.00014 0.00193 0.00207 1.89124 A119 1.91229 -0.00011 0.00000 -0.00120 -0.00120 1.91109 A120 1.89688 -0.00005 -0.00004 -0.00039 -0.00042 1.89646 A121 1.93240 0.00012 -0.00021 0.00010 -0.00012 1.93229 A122 1.94677 0.00003 -0.00018 -0.00155 -0.00174 1.94503 A123 1.89794 -0.00001 0.00012 0.00098 0.00110 1.89904 A124 1.88453 0.00004 0.00018 0.00159 0.00177 1.88630 A125 1.90410 -0.00013 0.00015 -0.00062 -0.00048 1.90363 A126 1.90135 -0.00018 0.00003 -0.00222 -0.00218 1.89916 A127 1.93824 -0.00002 -0.00001 -0.00154 -0.00155 1.93668 A128 1.92711 -0.00019 -0.00002 -0.00127 -0.00129 1.92582 A129 1.88960 0.00008 0.00021 0.00210 0.00231 1.89191 A130 1.90621 0.00018 -0.00007 0.00201 0.00194 1.90814 A131 1.90073 0.00014 -0.00013 0.00104 0.00091 1.90164 A132 2.07205 -0.00025 -0.00003 -0.00181 -0.00183 2.07021 A133 2.16622 0.00009 0.00004 0.00065 0.00069 2.16691 A134 2.04318 0.00016 -0.00002 0.00122 0.00119 2.04438 A135 2.07340 -0.00001 0.00007 0.00046 0.00053 2.07393 A136 2.12766 0.00004 -0.00007 -0.00051 -0.00057 2.12709 A137 2.08210 -0.00003 0.00000 0.00005 0.00005 2.08216 A138 2.09630 0.00012 -0.00009 0.00032 0.00022 2.09652 A139 2.09129 -0.00016 0.00009 -0.00030 -0.00021 2.09107 A140 2.09560 0.00004 0.00000 -0.00001 -0.00001 2.09559 A141 2.09820 -0.00006 0.00007 -0.00041 -0.00034 2.09785 A142 2.08596 0.00005 -0.00005 0.00037 0.00032 2.08628 A143 2.09902 0.00001 -0.00001 0.00004 0.00002 2.09904 A144 2.09540 -0.00002 0.00002 0.00005 0.00007 2.09547 A145 2.09562 0.00005 -0.00005 0.00003 -0.00002 2.09561 A146 2.09216 -0.00003 0.00003 -0.00008 -0.00005 2.09211 A147 2.12261 -0.00014 0.00010 -0.00082 -0.00072 2.12189 A148 2.09138 -0.00000 -0.00006 -0.00082 -0.00088 2.09050 A149 2.06919 0.00014 -0.00004 0.00165 0.00160 2.07079 A150 3.27528 -0.00383 0.00087 0.00338 0.00432 3.27960 A151 3.09067 0.00114 -0.00183 -0.00825 -0.01021 3.08046 D1 -0.74021 -0.00089 -0.00225 -0.09834 -0.10051 -0.84072 D2 -2.66058 -0.00079 -0.00121 -0.04924 -0.05073 -2.71132 D3 2.45230 -0.00203 -0.00042 -0.09009 -0.09030 2.36200 D4 0.19423 -0.00572 0.00153 0.05068 0.05227 0.24650 D5 2.92471 -0.00408 -0.00000 0.01638 0.01632 2.94102 D6 -0.03258 -0.00178 0.00006 -0.03494 -0.03468 -0.06726 D7 2.82544 -0.00224 0.00095 -0.05246 -0.05127 2.77417 D8 -2.02265 0.00133 0.00053 0.00805 0.00839 -2.01427 D9 0.83537 0.00086 0.00142 -0.00947 -0.00821 0.82716 D10 1.12576 0.00061 -0.00056 0.00668 0.00610 1.13186 D11 -2.29941 0.00014 0.00032 -0.01084 -0.01049 -2.30990 D12 1.75657 0.00097 -0.00168 -0.02352 -0.02535 1.73122 D13 -1.23026 0.00094 -0.00137 0.00131 -0.00027 -1.23053 D14 -0.98333 -0.00016 -0.00050 0.00953 0.00909 -0.97424 D15 2.31303 -0.00019 -0.00018 0.03437 0.03416 2.34719 D16 0.84838 -0.01058 -0.00103 -0.00371 -0.00474 0.84364 D17 -0.53088 -0.00032 -0.00226 0.01943 0.01717 -0.51371 D18 1.48441 -0.00019 -0.00227 0.01717 0.01486 1.49927 D19 -2.65643 -0.00016 -0.00310 0.02177 0.01861 -2.63781 D20 2.33784 -0.00038 -0.00081 0.00363 0.00288 2.34072 D21 -1.93006 -0.00024 -0.00082 0.00137 0.00057 -1.92949 D22 0.21229 -0.00022 -0.00166 0.00597 0.00433 0.21662 D23 -0.48960 -0.00074 0.00213 -0.01989 -0.01771 -0.50732 D24 2.83931 0.00024 0.00183 -0.00651 -0.00454 2.83476 D25 2.88761 -0.00092 0.00076 -0.00673 -0.00602 2.88158 D26 -0.06667 0.00007 0.00046 0.00665 0.00714 -0.05952 D27 0.25623 0.00011 -0.00103 0.01339 0.01234 0.26857 D28 -2.86370 0.00004 -0.00105 0.00614 0.00502 -2.85868 D29 -3.12674 -0.00003 0.00023 -0.00087 -0.00062 -3.12736 D30 0.03652 -0.00010 0.00020 -0.00812 -0.00795 0.02857 D31 -2.79745 0.00028 -0.00192 0.01375 0.01174 -2.78570 D32 0.07179 -0.00001 -0.00096 -0.00264 -0.00363 0.06816 D33 0.51396 0.00003 -0.00116 0.02485 0.02362 0.53759 D34 -2.89998 -0.00025 -0.00020 0.00846 0.00825 -2.89174 D35 -0.05077 0.00001 0.00111 -0.00216 -0.00105 -0.05182 D36 3.10692 0.00005 0.00029 -0.00098 -0.00066 3.10625 D37 2.93879 -0.00023 0.00002 -0.01254 -0.01256 2.92623 D38 -0.18670 -0.00018 -0.00080 -0.01135 -0.01218 -0.19888 D39 0.13524 0.00007 0.00111 0.03558 0.03669 0.17192 D40 -2.03207 0.00061 0.00253 0.04415 0.04670 -1.98537 D41 2.17520 0.00023 0.00139 0.04419 0.04557 2.22076 D42 -2.82049 -0.00005 0.00217 0.04757 0.04973 -2.77076 D43 1.29539 0.00048 0.00358 0.05613 0.05974 1.35513 D44 -0.78053 0.00011 0.00245 0.05618 0.05861 -0.72193 D45 0.71937 0.00010 0.00096 -0.00256 -0.00172 0.71764 D46 -1.32604 -0.00011 0.00221 -0.00369 -0.00150 -1.32755 D47 2.83486 0.00012 0.00184 -0.00134 0.00049 2.83535 D48 -2.39619 0.00010 0.00048 -0.03160 -0.03130 -2.42748 D49 1.84159 -0.00012 0.00174 -0.03272 -0.03108 1.81051 D50 -0.28069 0.00012 0.00137 -0.03037 -0.02909 -0.30977 D51 0.16962 0.00040 0.00040 -0.00912 -0.00874 0.16088 D52 -3.08407 0.00031 -0.00001 -0.02795 -0.02809 -3.11216 D53 -2.99364 0.00040 0.00081 0.01504 0.01587 -2.97778 D54 0.03585 0.00031 0.00040 -0.00379 -0.00348 0.03237 D55 -0.04117 -0.00002 0.00012 0.02497 0.02514 -0.01603 D56 3.09177 -0.00019 0.00046 0.02583 0.02639 3.11816 D57 3.12393 -0.00003 -0.00031 -0.00127 -0.00156 3.12238 D58 -0.02631 -0.00020 0.00003 -0.00042 -0.00031 -0.02662 D59 2.96634 -0.00021 -0.00092 -0.01608 -0.01681 2.94953 D60 -0.03186 -0.00032 -0.00066 0.00648 0.00588 -0.02599 D61 -0.18945 -0.00022 -0.00094 -0.02364 -0.02442 -0.21387 D62 3.09553 -0.00033 -0.00068 -0.00108 -0.00173 3.09380 D63 0.01613 0.00020 0.00067 -0.00684 -0.00617 0.00996 D64 -3.12810 0.00000 0.00030 -0.00842 -0.00815 -3.13625 D65 -3.11271 0.00025 0.00072 0.00001 0.00080 -3.11191 D66 0.02624 0.00005 0.00034 -0.00157 -0.00118 0.02506 D67 -0.05519 0.00009 -0.00259 0.06762 0.06506 0.00987 D68 2.05435 0.00038 -0.00454 0.05799 0.05346 2.10781 D69 -2.13545 -0.00009 -0.00324 0.06229 0.05908 -2.07637 D70 3.07079 0.00007 -0.00263 0.05928 0.05664 3.12743 D71 -1.10285 0.00035 -0.00458 0.04965 0.04504 -1.05781 D72 0.99053 -0.00011 -0.00328 0.05395 0.05065 1.04119 D73 0.11100 0.00039 0.00565 -0.00427 0.00134 0.11234 D74 2.13036 -0.00038 0.00404 -0.00474 -0.00064 2.12972 D75 -2.02605 -0.00020 0.00544 -0.00975 -0.00431 -2.03036 D76 -3.00473 0.00059 0.00764 0.00525 0.01284 -2.99189 D77 -0.98537 -0.00018 0.00602 0.00477 0.01085 -0.97451 D78 1.14141 -0.00001 0.00743 -0.00023 0.00718 1.14859 D79 -3.12952 0.00035 0.00165 0.01253 0.01418 -3.11534 D80 -0.01461 0.00011 0.00151 0.00386 0.00537 -0.00924 D81 -0.01042 0.00017 -0.00009 0.00424 0.00415 -0.00627 D82 3.10449 -0.00007 -0.00023 -0.00443 -0.00466 3.09983 D83 -0.01842 -0.00019 -0.00149 -0.01202 -0.01351 -0.03192 D84 3.12854 -0.00037 -0.00192 -0.01324 -0.01517 3.11337 D85 -3.13873 -0.00003 0.00012 -0.00417 -0.00404 3.14041 D86 0.00823 -0.00021 -0.00031 -0.00539 -0.00570 0.00252 D87 0.00857 -0.00006 0.00045 -0.00148 -0.00102 0.00755 D88 -3.10596 0.00018 0.00059 0.00731 0.00790 -3.09805 D89 3.09357 -0.00027 0.00026 -0.01976 -0.01950 3.07406 D90 -0.02096 -0.00002 0.00040 -0.01098 -0.01058 -0.03154 D91 -0.00325 -0.00007 -0.00063 -0.00191 -0.00254 -0.00579 D92 3.12727 -0.00005 -0.00019 -0.00354 -0.00374 3.12353 D93 -3.09053 0.00013 -0.00049 0.01567 0.01519 -3.07534 D94 0.03999 0.00015 -0.00005 0.01404 0.01399 0.05398 D95 0.09641 0.00015 0.00211 0.02516 0.02726 0.12367 D96 2.19061 0.00017 0.00173 0.02681 0.02854 2.21915 D97 -1.99685 0.00027 0.00164 0.02751 0.02914 -1.96770 D98 -3.11047 -0.00007 0.00190 0.00411 0.00601 -3.10446 D99 -1.01627 -0.00005 0.00153 0.00576 0.00729 -1.00898 D100 1.07946 0.00004 0.00143 0.00645 0.00789 1.08735 D101 1.13169 -0.00047 0.00001 0.01162 0.01172 1.14341 D102 -1.94479 -0.00047 0.00028 0.01047 0.01084 -1.93396 D103 -0.94850 0.00040 0.00054 0.01204 0.01250 -0.93600 D104 2.25820 0.00040 0.00080 0.01089 0.01161 2.26982 D105 -3.02655 0.00012 -0.00092 0.01697 0.01603 -3.01052 D106 0.18015 0.00012 -0.00066 0.01582 0.01515 0.19530 D107 0.00851 0.00002 -0.00079 0.00608 0.00530 0.01382 D108 3.13211 -0.00003 0.00013 0.00475 0.00489 3.13700 D109 -3.10891 -0.00006 -0.00083 -0.00212 -0.00295 -3.11186 D110 0.01468 -0.00011 0.00009 -0.00345 -0.00336 0.01132 D111 3.08425 0.00024 0.00091 0.00200 0.00293 3.08718 D112 -1.10072 0.00024 0.00072 0.00066 0.00139 -1.09933 D113 1.02545 0.00016 0.00043 -0.00213 -0.00169 1.02375 D114 -1.05182 -0.00040 -0.00002 -0.00885 -0.00886 -1.06068 D115 1.04640 -0.00040 -0.00021 -0.01020 -0.01040 1.03599 D116 -3.11063 -0.00048 -0.00050 -0.01299 -0.01348 -3.12411 D117 1.03649 0.00034 -0.00008 0.00517 0.00507 1.04156 D118 3.13471 0.00034 -0.00028 0.00382 0.00353 3.13823 D119 -1.02232 0.00026 -0.00056 0.00103 0.00045 -1.02187 D120 -3.07257 -0.00008 -0.00196 0.02980 0.02787 -3.04470 D121 -1.00702 0.00014 -0.00200 0.03304 0.03106 -0.97596 D122 1.11070 0.00010 -0.00203 0.03276 0.03075 1.14145 D123 1.05949 0.00019 0.00008 0.03473 0.03479 1.09428 D124 3.12504 0.00041 0.00004 0.03797 0.03798 -3.12017 D125 -1.04043 0.00037 0.00001 0.03769 0.03767 -1.00276 D126 -1.00928 -0.00027 0.00002 0.01932 0.01934 -0.98993 D127 1.05627 -0.00005 -0.00003 0.02256 0.02253 1.07881 D128 -3.10919 -0.00009 -0.00005 0.02228 0.02222 -3.08697 D129 -3.01871 -0.00011 0.00007 0.02342 0.02349 -2.99523 D130 -0.94440 -0.00003 0.00009 0.02762 0.02770 -0.91669 D131 1.19352 -0.00026 0.00013 0.01938 0.01953 1.21305 D132 -0.94245 0.00008 -0.00086 0.02739 0.02649 -0.91596 D133 1.13187 0.00016 -0.00084 0.03159 0.03070 1.16258 D134 -3.01340 -0.00007 -0.00080 0.02336 0.02253 -2.99087 D135 1.17828 0.00022 -0.00128 0.03332 0.03208 1.21036 D136 -3.03058 0.00030 -0.00125 0.03752 0.03630 -2.99429 D137 -0.89267 0.00006 -0.00121 0.02928 0.02812 -0.86455 D138 0.00609 -0.00001 -0.00041 0.00435 0.00389 0.00998 D139 -3.13255 0.00021 0.00000 0.00611 0.00609 -3.12647 D140 3.13803 -0.00019 -0.00004 0.00534 0.00532 -3.13984 D141 -0.00061 0.00003 0.00038 0.00709 0.00751 0.00690 D142 -3.03883 0.00016 -0.00138 0.03003 0.02867 -3.01016 D143 -0.97863 0.00035 -0.00128 0.03271 0.03145 -0.94719 D144 1.16540 0.00027 -0.00157 0.03414 0.03258 1.19799 D145 1.14270 -0.00039 0.00081 0.03416 0.03495 1.17765 D146 -3.08029 -0.00019 0.00091 0.03684 0.03773 -3.04256 D147 -0.93625 -0.00027 0.00062 0.03827 0.03887 -0.89738 D148 -0.96837 0.00019 -0.00057 0.03044 0.02987 -0.93850 D149 1.09183 0.00038 -0.00047 0.03312 0.03265 1.12448 D150 -3.04732 0.00030 -0.00076 0.03455 0.03379 -3.01353 D151 3.10465 0.00055 0.00086 0.02093 0.02181 3.12646 D152 -1.09617 0.00054 0.00044 0.01623 0.01667 -1.07950 D153 1.02242 0.00048 0.00039 0.01306 0.01345 1.03586 D154 -1.02883 -0.00041 -0.00049 0.01328 0.01281 -1.01602 D155 1.05353 -0.00042 -0.00091 0.00858 0.00767 1.06120 D156 -3.11107 -0.00048 -0.00096 0.00541 0.00444 -3.10663 D157 1.05251 0.00006 0.00016 0.01929 0.01945 1.07197 D158 3.13487 0.00005 -0.00026 0.01459 0.01432 -3.13400 D159 -1.02972 -0.00001 -0.00031 0.01142 0.01109 -1.01864 D160 3.10504 -0.00062 -0.00012 0.00899 0.00888 3.11392 D161 -1.09092 -0.00062 0.00015 0.01499 0.01515 -1.07577 D162 1.02593 -0.00058 -0.00034 0.00750 0.00717 1.03310 D163 0.97429 0.00057 -0.00053 0.01063 0.01010 0.98439 D164 3.06151 0.00057 -0.00025 0.01663 0.01637 3.07789 D165 -1.10483 0.00061 -0.00075 0.00914 0.00840 -1.09643 D166 -1.11554 0.00020 -0.00050 0.01307 0.01255 -1.10299 D167 0.97169 0.00020 -0.00023 0.01906 0.01882 0.99050 D168 3.08853 0.00024 -0.00072 0.01157 0.01084 3.09937 D169 -0.00302 0.00017 0.00058 0.00445 0.00503 0.00200 D170 -3.13207 0.00014 0.00007 0.00623 0.00629 -3.12578 D171 -3.13852 -0.00004 0.00008 0.00303 0.00311 -3.13541 D172 0.01562 -0.00006 -0.00042 0.00481 0.00438 0.01999 D173 3.14016 0.00001 -0.00005 -0.00163 -0.00168 3.13848 D174 -1.07225 0.00011 0.00003 0.00067 0.00070 -1.07155 D175 1.06821 -0.00001 -0.00013 -0.00381 -0.00394 1.06427 D176 1.06833 0.00003 0.00025 -0.00168 -0.00143 1.06690 D177 3.13910 0.00013 0.00033 0.00062 0.00095 3.14005 D178 -1.00362 0.00001 0.00017 -0.00386 -0.00369 -1.00731 D179 -1.07836 -0.00012 0.00045 -0.00452 -0.00407 -1.08243 D180 0.99241 -0.00002 0.00053 -0.00222 -0.00169 0.99072 D181 3.13287 -0.00014 0.00036 -0.00670 -0.00634 3.12654 D182 -3.12808 -0.00005 0.00019 0.00211 0.00230 -3.12577 D183 -1.04454 -0.00002 0.00019 0.00313 0.00332 -1.04122 D184 1.07940 -0.00008 0.00010 0.00134 0.00144 1.08084 D185 -1.04392 0.00002 -0.00029 0.00219 0.00190 -1.04202 D186 1.03962 0.00005 -0.00029 0.00320 0.00292 1.04254 D187 -3.11962 -0.00001 -0.00038 0.00141 0.00103 -3.11859 D188 1.09597 0.00002 -0.00013 0.00356 0.00343 1.09940 D189 -3.10368 0.00006 -0.00013 0.00458 0.00445 -3.09923 D190 -0.97973 -0.00001 -0.00022 0.00279 0.00256 -0.97717 D191 -3.14113 0.00001 -0.00013 -0.00211 -0.00224 3.13981 D192 -1.06151 -0.00001 0.00015 -0.00186 -0.00171 -1.06322 D193 1.04877 0.00002 -0.00004 -0.00242 -0.00247 1.04630 D194 1.06067 0.00002 -0.00019 0.00007 -0.00012 1.06055 D195 3.14030 -0.00001 0.00008 0.00032 0.00041 3.14070 D196 -1.03261 0.00003 -0.00011 -0.00024 -0.00035 -1.03296 D197 -1.07763 -0.00004 -0.00006 -0.00294 -0.00300 -1.08063 D198 1.00200 -0.00006 0.00022 -0.00269 -0.00247 0.99952 D199 3.11227 -0.00003 0.00003 -0.00325 -0.00322 3.10905 D200 0.04340 -0.00003 0.00023 -0.00071 -0.00048 0.04292 D201 -3.09089 -0.00004 0.00018 -0.00226 -0.00207 -3.09296 D202 3.12446 -0.00003 -0.00002 0.00034 0.00033 3.12479 D203 -0.00983 -0.00005 -0.00006 -0.00120 -0.00126 -0.01109 D204 3.08731 0.00003 -0.00019 0.00210 0.00191 3.08922 D205 -0.04853 0.00004 -0.00018 0.00061 0.00043 -0.04810 D206 0.00984 0.00004 0.00007 0.00107 0.00114 0.01098 D207 -3.12600 0.00005 0.00008 -0.00041 -0.00033 -3.12634 D208 -3.14102 0.00002 0.00003 0.00154 0.00157 -3.13945 D209 0.00343 0.00001 0.00005 0.00066 0.00071 0.00415 D210 0.00791 0.00001 -0.00001 -0.00002 -0.00003 0.00788 D211 -3.13082 -0.00000 0.00001 -0.00089 -0.00088 -3.13171 D212 3.14070 0.00003 -0.00010 0.00002 -0.00008 3.14063 D213 0.00331 0.00003 -0.00005 0.00004 -0.00001 0.00330 D214 0.00197 0.00002 -0.00008 -0.00085 -0.00093 0.00103 D215 -3.13543 0.00002 -0.00003 -0.00084 -0.00087 -3.13629 D216 3.13507 -0.00002 -0.00001 0.00090 0.00088 3.13595 D217 -0.00327 -0.00003 0.00005 -0.00016 -0.00011 -0.00338 D218 -0.00233 -0.00002 0.00004 0.00091 0.00095 -0.00137 D219 -3.14066 -0.00004 0.00010 -0.00014 -0.00004 -3.14070 D220 -0.00352 -0.00000 -0.00006 -0.00042 -0.00048 -0.00400 D221 3.13239 -0.00001 -0.00008 0.00104 0.00097 3.13336 D222 3.14132 -0.00002 0.00000 -0.00147 -0.00147 3.13985 D223 -0.00595 -0.00003 -0.00001 -0.00001 -0.00002 -0.00597 Item Value Threshold Converged? Maximum Force 0.013822 0.000450 NO RMS Force 0.001283 0.000300 NO Maximum Displacement 0.289882 0.001800 NO RMS Displacement 0.056674 0.001200 NO Predicted change in Energy=-6.705295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.757362 -0.669391 0.110466 2 16 0 -1.740404 0.535955 -1.547052 3 16 0 -4.480636 -0.364238 0.047358 4 16 0 -3.667078 0.848718 1.497280 5 16 0 -1.909409 -0.117314 1.945719 6 7 0 1.741513 -0.224793 1.151996 7 7 0 0.876285 -1.714884 2.497890 8 7 0 1.626595 -0.561459 -1.337830 9 7 0 0.334367 -1.992733 -2.360901 10 7 0 1.309613 1.765569 -0.412227 11 7 0 -0.004996 3.489509 -0.099554 12 5 0 2.117111 0.418427 -0.221724 13 6 0 0.661067 -1.051560 1.323407 14 6 0 2.582843 -0.321154 2.255785 15 1 0 3.496598 0.258963 2.339285 16 6 0 2.043883 -1.236712 3.099276 17 1 0 2.388717 -1.601988 4.060307 18 6 0 0.186367 -2.933416 3.036028 19 6 0 -0.709222 -3.560042 1.963663 20 1 0 -1.148904 -4.478164 2.383080 21 1 0 -1.518789 -2.887192 1.651461 22 1 0 -0.102618 -3.830685 1.082129 23 6 0 -0.608911 -2.561130 4.295855 24 1 0 -1.027165 -3.479962 4.735814 25 1 0 0.052125 -2.092516 5.043772 26 1 0 -1.428705 -1.871169 4.053979 27 6 0 1.279399 -3.963758 3.399836 28 1 0 0.788194 -4.915625 3.652705 29 1 0 1.953931 -4.129161 2.544848 30 1 0 1.872382 -3.649518 4.271236 31 6 0 0.423916 -1.200536 -1.258126 32 6 0 2.271363 -0.923635 -2.514158 33 1 0 3.239889 -0.519234 -2.792830 34 6 0 1.474055 -1.821541 -3.151316 35 1 0 1.616015 -2.352936 -4.086438 36 6 0 -0.745807 -2.952974 -2.754384 37 6 0 -1.893901 -2.998667 -1.737122 38 1 0 -2.557819 -3.822476 -2.044343 39 1 0 -1.530646 -3.209574 -0.722360 40 1 0 -2.473527 -2.066897 -1.724873 41 6 0 -1.312724 -2.514105 -4.116394 42 1 0 -2.098409 -3.220856 -4.426232 43 1 0 -1.755057 -1.508337 -4.020434 44 1 0 -0.539422 -2.496416 -4.899375 45 6 0 -0.104891 -4.352702 -2.839333 46 1 0 -0.877042 -5.092681 -3.099487 47 1 0 0.685982 -4.395340 -3.604084 48 1 0 0.329910 -4.621587 -1.862188 49 6 0 0.520193 2.390162 0.465764 50 1 0 0.313366 2.033993 1.470293 51 6 0 1.282836 2.489405 -1.589378 52 1 0 1.854806 2.174915 -2.459169 53 6 0 0.463841 3.564988 -1.402566 54 1 0 0.167248 4.361957 -2.076089 55 6 0 -1.001808 4.434886 0.495250 56 6 0 -1.232325 4.067170 1.963801 57 1 0 -1.963597 4.774468 2.380963 58 1 0 -1.640831 3.048721 2.059997 59 1 0 -0.301119 4.146445 2.547107 60 6 0 -0.434429 5.858830 0.384567 61 1 0 -1.153198 6.560081 0.834171 62 1 0 0.523150 5.939208 0.921605 63 1 0 -0.283324 6.151269 -0.665835 64 6 0 -2.309664 4.296114 -0.302158 65 1 0 -3.058136 4.983085 0.121247 66 1 0 -2.155645 4.559304 -1.360902 67 1 0 -2.687429 3.262854 -0.241502 68 6 0 3.715063 0.675254 -0.320215 69 6 0 4.580762 -0.442131 -0.333577 70 1 0 4.144834 -1.449863 -0.318221 71 6 0 5.970959 -0.298518 -0.358899 72 1 0 6.614077 -1.183238 -0.370747 73 6 0 6.539851 0.984595 -0.366651 74 1 0 7.626643 1.104316 -0.385517 75 6 0 5.707091 2.108208 -0.344888 76 1 0 6.141325 3.112129 -0.345377 77 6 0 4.311984 1.949662 -0.319617 78 1 0 3.681888 2.845611 -0.294987 79 16 0 -3.810191 0.519398 -1.709538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0861944 0.0724044 0.0618444 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7406.0082181666 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187302 LenP2D= 359543. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.47D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999877 -0.008233 -0.002207 0.013203 Ang= -1.80 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73804800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2805. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2329 1475. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 4120 2805. Error on total polarization charges = 0.02439 SCF Done: E(RMN15L) = -4904.30817236 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187302 LenP2D= 359543. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000959849 -0.000356958 0.001288765 2 16 -0.002577287 0.000680556 -0.002453447 3 16 0.002425225 0.000351734 -0.009527509 4 16 0.002570191 -0.004041072 0.002806890 5 16 -0.000277185 0.000456736 -0.002119296 6 7 0.000573807 0.000190891 0.001279745 7 7 -0.000144526 0.000366728 -0.000409612 8 7 -0.000156504 -0.000417020 0.001921506 9 7 0.001150065 -0.000013525 0.000115544 10 7 -0.000183324 0.001005460 -0.000135728 11 7 0.000364078 0.000473084 -0.000340243 12 5 0.000220392 -0.000574827 -0.000567784 13 6 0.001743447 0.001040901 -0.001229593 14 6 -0.000281011 0.000270211 -0.000563508 15 1 0.000085459 -0.000265347 -0.000241581 16 6 -0.000004061 0.000052763 -0.000335797 17 1 0.000222865 -0.000317292 -0.000562163 18 6 -0.000389918 0.000780866 -0.000184459 19 6 0.000071105 0.000623906 -0.000329479 20 1 -0.000117935 -0.000077795 0.000033001 21 1 -0.000575629 -0.000258399 -0.000316140 22 1 0.000511417 -0.001050143 -0.000337562 23 6 0.000060102 -0.000077646 0.001049970 24 1 -0.000405443 0.000082845 0.000435309 25 1 0.000118478 0.000257004 -0.000106318 26 1 -0.000117202 0.000218662 0.000456566 27 6 -0.000825403 -0.001149810 0.000037124 28 1 -0.000063201 0.000011290 0.000087790 29 1 0.000291846 0.000118106 0.000145734 30 1 0.000155062 -0.000160806 0.000762279 31 6 0.001297538 -0.000322418 -0.000425177 32 6 0.000011936 0.000253427 -0.000582351 33 1 -0.000171497 0.000149757 0.000206491 34 6 -0.000645939 -0.000844852 -0.000283173 35 1 -0.000223827 0.000163733 0.000263662 36 6 0.000049562 -0.000377562 0.000239139 37 6 0.001159178 -0.000079905 -0.000024762 38 1 -0.000249040 -0.000197884 0.000175289 39 1 -0.000266366 0.001173099 0.000930077 40 1 0.000180482 -0.000008779 0.000470859 41 6 -0.000729583 0.000361455 -0.000227565 42 1 -0.000160843 0.000088784 0.000327959 43 1 0.000417725 -0.000363423 0.000002447 44 1 0.000483952 0.000051673 0.000079041 45 6 -0.000214058 -0.000070851 -0.001360396 46 1 0.000117157 -0.000164094 -0.000107051 47 1 0.000121453 0.000160798 0.000173125 48 1 0.000026443 0.000157771 0.000651701 49 6 0.000427379 -0.001093297 0.000002661 50 1 0.000251782 -0.000004203 0.000076478 51 6 0.000448319 -0.000061253 0.000190111 52 1 -0.000182619 0.000131485 0.000351298 53 6 -0.000315974 -0.000116817 -0.000108577 54 1 -0.000307962 0.000247295 0.000141106 55 6 -0.000243026 -0.000375309 -0.000099499 56 6 0.000354053 -0.000388011 -0.000467910 57 1 -0.000047194 0.000024069 0.000005589 58 1 -0.000321859 -0.000215792 0.000468846 59 1 -0.000091352 0.000386243 0.000204365 60 6 -0.000145731 -0.000399430 0.000698320 61 1 -0.000084417 -0.000003582 -0.000173450 62 1 0.000060202 0.000320313 -0.000088632 63 1 0.000004229 0.000052922 -0.000262584 64 6 -0.000213312 0.000424496 0.000356642 65 1 -0.000226828 -0.000070292 -0.000327797 66 1 0.000172529 -0.000226449 -0.000187033 67 1 -0.000036056 -0.000032206 -0.000237251 68 6 0.000013883 0.000201485 -0.000067132 69 6 -0.000119905 0.000182458 -0.000221891 70 1 -0.000062906 0.000017378 -0.000024998 71 6 0.000106214 0.000151227 0.000025358 72 1 -0.000024969 0.000065078 -0.000025597 73 6 -0.000119385 -0.000079281 0.000002018 74 1 0.000045807 -0.000085238 -0.000013867 75 6 -0.000075399 -0.000069223 0.000102952 76 1 0.000001511 0.000040238 0.000034745 77 6 0.000167083 -0.000153130 0.000074426 78 1 -0.000061883 0.000025415 -0.000025264 79 16 -0.004061549 0.002751584 0.008427247 ------------------------------------------------------------------- Cartesian Forces: Max 0.009527509 RMS 0.001096761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038235816 RMS 0.003573425 Search for a local minimum. Step number 19 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 13 15 16 17 19 18 DE= 8.84D-05 DEPred=-6.71D-04 R=-1.32D-01 Trust test=-1.32D-01 RLast= 3.35D-01 DXMaxT set to 6.31D-02 ITU= -1 1 0 -1 1 -1 0 0 0 -1 1 -1 0 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00300 0.00332 0.00333 0.00370 Eigenvalues --- 0.00388 0.00442 0.00445 0.00469 0.00531 Eigenvalues --- 0.00587 0.00646 0.00794 0.01042 0.01112 Eigenvalues --- 0.01302 0.01371 0.01386 0.01472 0.01588 Eigenvalues --- 0.01668 0.01730 0.01985 0.02110 0.02143 Eigenvalues --- 0.02215 0.02245 0.02264 0.02270 0.02277 Eigenvalues --- 0.02279 0.02283 0.02443 0.02478 0.02512 Eigenvalues --- 0.02519 0.02585 0.02593 0.02600 0.02640 Eigenvalues --- 0.02836 0.03044 0.03335 0.03707 0.04445 Eigenvalues --- 0.04513 0.04661 0.04871 0.04907 0.05017 Eigenvalues --- 0.05312 0.05363 0.05459 0.05478 0.05545 Eigenvalues --- 0.05559 0.05578 0.05592 0.05606 0.05622 Eigenvalues --- 0.05650 0.05663 0.05727 0.05780 0.05785 Eigenvalues --- 0.05806 0.05821 0.05849 0.05857 0.05877 Eigenvalues --- 0.05948 0.05989 0.06039 0.06071 0.06526 Eigenvalues --- 0.07665 0.08109 0.10359 0.11782 0.12694 Eigenvalues --- 0.13559 0.14419 0.14945 0.15075 0.15099 Eigenvalues --- 0.15278 0.15357 0.15481 0.15810 0.15860 Eigenvalues --- 0.15951 0.15983 0.15989 0.15996 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16007 Eigenvalues --- 0.16017 0.16031 0.16058 0.16105 0.16291 Eigenvalues --- 0.16532 0.16634 0.17060 0.18076 0.18732 Eigenvalues --- 0.19944 0.20605 0.21711 0.22000 0.22004 Eigenvalues --- 0.22484 0.22845 0.22866 0.23161 0.23438 Eigenvalues --- 0.23518 0.23615 0.24090 0.24435 0.24850 Eigenvalues --- 0.24939 0.25414 0.25940 0.26332 0.27521 Eigenvalues --- 0.28334 0.28719 0.29061 0.29118 0.29177 Eigenvalues --- 0.29764 0.29885 0.30040 0.30105 0.30370 Eigenvalues --- 0.31062 0.31602 0.31826 0.32818 0.33055 Eigenvalues --- 0.33235 0.34183 0.38938 0.40908 0.42109 Eigenvalues --- 0.42579 0.44265 0.44359 0.44718 0.46641 Eigenvalues --- 0.46878 0.47996 0.48086 0.48422 0.49286 Eigenvalues --- 0.49799 0.50568 0.50875 0.51167 0.51262 Eigenvalues --- 0.51269 0.51309 0.51321 0.51326 0.51337 Eigenvalues --- 0.51339 0.51343 0.51352 0.51373 0.51380 Eigenvalues --- 0.51385 0.51394 0.51403 0.51415 0.51433 Eigenvalues --- 0.51451 0.51460 0.51468 0.51473 0.51510 Eigenvalues --- 0.51538 0.51567 0.51724 0.52379 0.53561 Eigenvalues --- 0.54708 0.56054 0.56487 0.57172 0.57583 Eigenvalues --- 0.57604 0.57620 0.57634 0.57656 0.57672 Eigenvalues --- 0.57697 0.57720 0.57734 0.57743 0.57820 Eigenvalues --- 0.58157 0.63512 0.92472 1.67739 5.41421 Eigenvalues --- 1661.77962 RFO step: Lambda=-1.10505475D-03 EMin= 2.31899630D-03 Quartic linear search produced a step of -0.51179. Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size scaled by 0.997 Iteration 1 RMS(Cart)= 0.04539631 RMS(Int)= 0.00052926 Iteration 2 RMS(Cart)= 0.00099064 RMS(Int)= 0.00003253 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00003253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29538 -0.00731 0.00195 -0.00495 -0.00300 4.29238 R2 4.22562 -0.00575 -0.00528 0.01514 0.00985 4.23547 R3 3.60002 0.00023 0.00413 -0.00139 0.00273 3.60275 R4 3.56081 0.00309 0.00672 -0.00482 0.00194 3.56274 R5 3.92349 0.00019 0.00657 -0.01361 -0.00704 3.91645 R6 3.88908 -0.00232 -0.00421 0.00029 -0.00391 3.88516 R7 3.88371 0.00323 -0.00035 0.00347 0.00311 3.88682 R8 2.95300 -0.00002 0.00026 -0.00045 -0.00019 2.95281 R9 2.59126 -0.00032 0.00026 0.00022 0.00050 2.59176 R10 2.62901 -0.00051 -0.00041 -0.00041 -0.00082 2.62819 R11 2.58121 0.00024 0.00247 -0.00171 0.00075 2.58195 R12 2.64129 0.00058 0.00012 -0.00005 0.00007 2.64137 R13 2.83484 0.00218 0.00143 0.00058 0.00200 2.83685 R14 2.95576 -0.00095 0.00030 0.00054 0.00080 2.95656 R15 2.57808 -0.00108 -0.00050 0.00008 -0.00043 2.57765 R16 2.62573 -0.00046 -0.00005 -0.00039 -0.00045 2.62528 R17 2.57149 0.00143 0.00034 0.00122 0.00156 2.57306 R18 2.64085 -0.00080 -0.00051 -0.00024 -0.00075 2.64011 R19 2.83060 -0.00001 -0.00065 0.00036 -0.00029 2.83031 R20 2.98979 0.00007 -0.00145 0.00234 0.00089 2.99069 R21 2.52416 -0.00035 0.00055 -0.00107 -0.00052 2.52364 R22 2.61189 -0.00025 0.00040 -0.00079 -0.00038 2.61151 R23 2.53813 -0.00005 0.00026 -0.00067 -0.00041 2.53772 R24 2.62076 -0.00019 0.00035 -0.00077 -0.00042 2.62034 R25 2.82902 0.00085 0.00061 0.00033 0.00095 2.82996 R26 3.06410 0.00017 0.00171 -0.00235 -0.00064 3.06346 R27 2.05143 -0.00006 -0.00112 0.00136 0.00024 2.05167 R28 2.56349 0.00056 -0.00060 0.00057 -0.00003 2.56346 R29 2.04921 -0.00065 -0.00140 0.00164 0.00024 2.04946 R30 2.89363 0.00056 -0.00126 0.00044 -0.00082 2.89281 R31 2.90196 0.00054 0.00007 0.00057 0.00064 2.90260 R32 2.92064 -0.00014 0.00050 -0.00203 -0.00153 2.91910 R33 2.08057 0.00008 -0.00018 0.00015 -0.00003 2.08054 R34 2.07491 0.00062 -0.00102 0.00158 0.00057 2.07548 R35 2.08583 0.00065 -0.00074 0.00052 -0.00022 2.08561 R36 2.08106 0.00051 -0.00028 0.00065 0.00037 2.08143 R37 2.08380 0.00024 -0.00030 0.00033 0.00003 2.08383 R38 2.07579 -0.00036 -0.00105 0.00136 0.00031 2.07609 R39 2.07979 0.00009 -0.00021 0.00014 -0.00007 2.07972 R40 2.08158 0.00026 -0.00033 0.00053 0.00020 2.08178 R41 2.07845 -0.00020 -0.00086 0.00128 0.00043 2.07888 R42 2.05211 -0.00012 -0.00116 0.00140 0.00025 2.05236 R43 2.56885 -0.00012 -0.00002 -0.00027 -0.00029 2.56856 R44 2.05015 -0.00023 -0.00114 0.00126 0.00012 2.05027 R45 2.89999 -0.00050 -0.00207 0.00080 -0.00127 2.89872 R46 2.90863 -0.00020 -0.00234 0.00257 0.00023 2.90885 R47 2.91363 -0.00049 0.00131 -0.00277 -0.00145 2.91217 R48 2.08199 0.00026 -0.00025 0.00037 0.00012 2.08211 R49 2.07541 0.00147 -0.00035 0.00039 0.00004 2.07546 R50 2.07381 -0.00047 -0.00031 0.00029 -0.00002 2.07379 R51 2.08110 0.00011 -0.00060 0.00075 0.00015 2.08125 R52 2.08422 -0.00022 -0.00137 0.00186 0.00049 2.08471 R53 2.07987 0.00044 0.00006 0.00012 0.00018 2.08006 R54 2.07996 0.00006 -0.00001 -0.00026 -0.00027 2.07969 R55 2.08054 0.00010 -0.00056 0.00057 0.00001 2.08055 R56 2.08399 0.00046 -0.00066 0.00125 0.00059 2.08458 R57 2.05165 -0.00013 -0.00098 0.00111 0.00014 2.05179 R58 2.05502 -0.00021 -0.00106 0.00113 0.00007 2.05509 R59 2.57899 0.00083 -0.00002 0.00103 0.00101 2.58001 R60 2.04995 -0.00025 -0.00101 0.00104 0.00003 2.04998 R61 2.89381 0.00012 0.00023 -0.00082 -0.00059 2.89322 R62 2.90415 -0.00018 -0.00063 0.00054 -0.00009 2.90406 R63 2.90650 -0.00002 0.00012 -0.00052 -0.00040 2.90610 R64 2.07788 0.00004 -0.00036 0.00038 0.00002 2.07790 R65 2.08159 0.00053 -0.00022 -0.00005 -0.00027 2.08133 R66 2.08185 0.00039 -0.00034 0.00072 0.00038 2.08223 R67 2.07915 0.00015 -0.00030 0.00037 0.00006 2.07921 R68 2.08027 0.00032 -0.00038 0.00066 0.00028 2.08055 R69 2.08016 0.00013 -0.00045 0.00059 0.00014 2.08030 R70 2.07991 0.00035 -0.00024 0.00052 0.00028 2.08019 R71 2.08207 0.00032 -0.00028 0.00054 0.00025 2.08232 R72 2.08214 -0.00020 -0.00083 0.00108 0.00026 2.08240 R73 2.67125 -0.00010 0.00027 -0.00051 -0.00024 2.67101 R74 2.65937 -0.00016 0.00005 -0.00015 -0.00010 2.65927 R75 2.07508 -0.00003 -0.00070 0.00073 0.00002 2.07511 R76 2.64151 0.00009 0.00000 0.00005 0.00005 2.64156 R77 2.06704 -0.00002 -0.00095 0.00113 0.00018 2.06723 R78 2.65241 -0.00015 -0.00008 -0.00022 -0.00030 2.65211 R79 2.06647 -0.00004 -0.00085 0.00097 0.00012 2.06659 R80 2.64323 -0.00013 -0.00019 0.00010 -0.00008 2.64315 R81 2.06700 -0.00001 -0.00083 0.00096 0.00014 2.06713 R82 2.65377 -0.00013 0.00024 -0.00059 -0.00036 2.65342 R83 2.07039 0.00005 -0.00093 0.00110 0.00016 2.07056 A1 1.81806 -0.02151 0.00174 -0.00437 -0.00234 1.81572 A2 2.67405 0.00896 0.01527 -0.03753 -0.02219 2.65186 A3 1.46154 0.00797 -0.00395 -0.00013 -0.00440 1.45714 A4 1.48125 0.01631 0.00277 0.00231 0.00525 1.48650 A5 1.50988 -0.00274 0.00126 -0.00178 -0.00062 1.50926 A6 2.07600 -0.03824 0.00923 -0.02177 -0.01254 2.06345 A7 1.78726 0.01468 0.00848 0.00480 0.01328 1.80054 A8 1.95799 -0.02582 0.01487 -0.00650 0.00837 1.96636 A9 2.15012 0.00070 0.00171 -0.00189 -0.00014 2.14998 A10 2.19029 -0.00073 -0.00114 0.00110 -0.00005 2.19024 A11 1.91300 0.00010 0.00091 0.00030 0.00120 1.91420 A12 1.91288 -0.00082 -0.00117 0.00110 -0.00009 1.91279 A13 2.25293 -0.00288 0.00288 -0.00155 0.00134 2.25427 A14 2.10334 0.00369 -0.00076 -0.00147 -0.00221 2.10113 A15 2.12732 -0.00033 -0.00077 0.00267 0.00188 2.12920 A16 2.24193 -0.00046 -0.00008 -0.00214 -0.00220 2.23973 A17 1.91393 0.00080 0.00073 -0.00063 0.00010 1.91403 A18 1.91068 0.00000 -0.00045 0.00074 0.00029 1.91097 A19 2.25693 0.00134 0.00282 -0.00112 0.00170 2.25863 A20 2.11537 -0.00134 -0.00232 0.00023 -0.00208 2.11330 A21 2.24036 -0.00056 -0.00007 -0.00130 -0.00136 2.23900 A22 2.16320 0.00070 0.00063 0.00091 0.00154 2.16474 A23 1.87914 -0.00015 -0.00043 0.00010 -0.00033 1.87881 A24 1.88369 -0.00042 -0.00037 -0.00059 -0.00096 1.88273 A25 2.22687 0.00007 0.00043 -0.00073 -0.00028 2.22659 A26 2.17005 0.00035 0.00051 -0.00000 0.00052 2.17057 A27 1.86925 -0.00162 0.00069 0.00015 0.00078 1.87003 A28 1.91098 0.00039 -0.00061 -0.00479 -0.00534 1.90564 A29 1.93421 0.00015 -0.00184 0.00281 0.00095 1.93516 A30 1.86236 0.00159 0.00095 0.00228 0.00326 1.86561 A31 1.94437 0.00009 0.00114 -0.00182 -0.00066 1.94371 A32 1.93993 -0.00058 -0.00023 0.00121 0.00097 1.94090 A33 1.96722 -0.00070 -0.00262 0.00263 0.00007 1.96730 A34 2.43750 -0.00002 0.00494 -0.00575 -0.00084 2.43666 A35 1.85057 0.00062 -0.00066 -0.00001 -0.00068 1.84989 A36 2.13299 -0.00030 -0.00137 0.00147 0.00011 2.13310 A37 1.87529 -0.00016 -0.00064 -0.00013 -0.00077 1.87452 A38 2.27479 0.00045 0.00194 -0.00129 0.00066 2.27545 A39 1.87052 0.00029 0.00138 -0.00047 0.00089 1.87141 A40 2.13143 0.00007 -0.00108 0.00052 -0.00057 2.13086 A41 2.28110 -0.00035 -0.00030 0.00009 -0.00021 2.28088 A42 1.92855 -0.00141 -0.00057 0.00161 0.00104 1.92959 A43 1.91298 0.00102 0.00375 -0.00271 0.00104 1.91403 A44 1.87623 0.00111 0.00377 -0.00442 -0.00065 1.87557 A45 1.95072 0.00020 0.00230 -0.00492 -0.00258 1.94814 A46 1.88144 0.00037 -0.00536 0.00624 0.00088 1.88233 A47 1.91214 -0.00126 -0.00409 0.00440 0.00032 1.91246 A48 1.88393 -0.00009 -0.00044 -0.00030 -0.00074 1.88319 A49 1.96015 -0.00064 0.00247 -0.00288 -0.00041 1.95974 A50 1.91583 0.00150 -0.00169 0.00314 0.00146 1.91729 A51 1.90169 -0.00000 -0.00035 -0.00017 -0.00051 1.90118 A52 1.89573 -0.00030 -0.00098 0.00178 0.00081 1.89653 A53 1.90538 -0.00047 0.00086 -0.00143 -0.00057 1.90481 A54 1.89882 0.00039 0.00086 0.00020 0.00107 1.89988 A55 1.92731 -0.00044 -0.00244 0.00325 0.00081 1.92812 A56 1.93706 0.00050 0.00271 -0.00354 -0.00083 1.93622 A57 1.88734 -0.00008 -0.00059 0.00025 -0.00035 1.88699 A58 1.90561 -0.00035 -0.00062 0.00016 -0.00045 1.90516 A59 1.90690 -0.00004 0.00000 -0.00025 -0.00025 1.90665 A60 1.89127 -0.00026 -0.00143 0.00217 0.00074 1.89201 A61 1.92887 0.00023 0.00153 -0.00172 -0.00018 1.92869 A62 1.95769 0.00090 0.00325 -0.00415 -0.00089 1.95680 A63 1.89840 -0.00009 -0.00179 0.00247 0.00067 1.89907 A64 1.88146 -0.00046 -0.00247 0.00308 0.00060 1.88207 A65 1.90467 -0.00036 0.00061 -0.00150 -0.00087 1.90380 A66 2.05222 -0.00004 -0.00312 0.00030 -0.00274 2.04949 A67 2.36236 0.00079 0.00478 -0.00387 0.00080 2.36316 A68 1.85811 -0.00072 -0.00024 -0.00064 -0.00091 1.85720 A69 2.13418 -0.00005 -0.00083 0.00059 -0.00024 2.13395 A70 1.87215 -0.00025 -0.00096 0.00151 0.00054 1.87269 A71 2.27682 0.00030 0.00179 -0.00211 -0.00032 2.27650 A72 1.86935 0.00012 0.00085 -0.00130 -0.00047 1.86888 A73 2.13439 -0.00019 -0.00225 0.00297 0.00071 2.13510 A74 2.27943 0.00007 0.00141 -0.00173 -0.00033 2.27910 A75 1.96542 -0.00004 0.00208 -0.00233 -0.00025 1.96517 A76 1.89154 0.00020 -0.00071 0.00116 0.00046 1.89200 A77 1.87202 -0.00003 0.00046 -0.00115 -0.00070 1.87132 A78 1.89601 0.00081 0.00407 -0.00361 0.00047 1.89648 A79 1.89703 -0.00052 -0.00372 0.00431 0.00059 1.89762 A80 1.94250 -0.00045 -0.00230 0.00170 -0.00061 1.94190 A81 1.86320 0.00036 0.00168 -0.00115 0.00054 1.86373 A82 1.95061 -0.00048 -0.00446 0.00448 0.00002 1.95063 A83 1.95764 0.00029 0.00170 -0.00151 0.00019 1.95783 A84 1.88954 -0.00008 0.00002 -0.00029 -0.00027 1.88927 A85 1.89621 -0.00025 -0.00003 -0.00034 -0.00036 1.89585 A86 1.90438 0.00016 0.00114 -0.00126 -0.00013 1.90425 A87 1.90578 -0.00066 -0.00223 0.00093 -0.00129 1.90449 A88 1.90789 0.00091 0.00467 -0.00393 0.00074 1.90862 A89 1.95553 -0.00021 -0.00281 0.00316 0.00035 1.95588 A90 1.90031 -0.00008 0.00098 -0.00167 -0.00069 1.89962 A91 1.88749 0.00023 -0.00085 0.00159 0.00076 1.88825 A92 1.90607 -0.00020 0.00024 -0.00015 0.00009 1.90616 A93 1.90895 -0.00027 -0.00137 0.00079 -0.00058 1.90837 A94 1.95200 0.00021 0.00069 0.00012 0.00082 1.95282 A95 1.91391 0.00064 0.00308 -0.00223 0.00086 1.91477 A96 1.88991 -0.00008 -0.00219 0.00250 0.00032 1.89022 A97 1.89874 -0.00019 -0.00155 0.00172 0.00016 1.89891 A98 1.89949 -0.00033 0.00119 -0.00281 -0.00160 1.89789 A99 1.91470 0.00062 0.00038 0.00080 0.00118 1.91588 A100 2.17410 -0.00054 -0.00027 -0.00097 -0.00123 2.17287 A101 2.19378 -0.00006 0.00002 0.00005 0.00008 2.19386 A102 2.11713 -0.00029 -0.00226 0.00230 0.00004 2.11717 A103 1.88366 -0.00016 0.00016 -0.00062 -0.00045 1.88321 A104 2.28239 0.00045 0.00209 -0.00167 0.00041 2.28280 A105 1.86355 0.00011 0.00024 0.00027 0.00051 1.86405 A106 2.13046 -0.00038 -0.00223 0.00184 -0.00039 2.13008 A107 2.28909 0.00027 0.00200 -0.00208 -0.00008 2.28901 A108 1.90670 -0.00004 0.00044 -0.00004 0.00041 1.90711 A109 1.88670 -0.00014 0.00033 -0.00038 -0.00005 1.88665 A110 1.87887 0.00041 0.00065 0.00058 0.00123 1.88010 A111 1.92531 0.00014 -0.00092 0.00055 -0.00036 1.92495 A112 1.92573 -0.00017 0.00027 -0.00226 -0.00198 1.92375 A113 1.93927 -0.00018 -0.00072 0.00156 0.00084 1.94012 A114 1.88545 -0.00007 -0.00078 0.00085 0.00007 1.88552 A115 1.94077 0.00027 0.00117 -0.00130 -0.00014 1.94063 A116 1.94254 0.00028 0.00106 -0.00082 0.00024 1.94279 A117 1.89122 -0.00018 -0.00116 0.00123 0.00007 1.89129 A118 1.89124 -0.00011 -0.00106 0.00143 0.00036 1.89160 A119 1.91109 -0.00021 0.00062 -0.00121 -0.00059 1.91050 A120 1.89646 0.00008 0.00022 0.00005 0.00026 1.89672 A121 1.93229 0.00010 0.00006 0.00029 0.00035 1.93263 A122 1.94503 0.00028 0.00089 -0.00060 0.00029 1.94533 A123 1.89904 -0.00010 -0.00056 0.00053 -0.00004 1.89900 A124 1.88630 -0.00020 -0.00091 0.00071 -0.00020 1.88610 A125 1.90363 -0.00017 0.00024 -0.00093 -0.00068 1.90294 A126 1.89916 -0.00004 0.00112 -0.00195 -0.00083 1.89833 A127 1.93668 0.00009 0.00079 -0.00097 -0.00017 1.93651 A128 1.92582 0.00020 0.00066 -0.00164 -0.00098 1.92484 A129 1.89191 -0.00012 -0.00118 0.00126 0.00008 1.89199 A130 1.90814 -0.00002 -0.00099 0.00206 0.00107 1.90922 A131 1.90164 -0.00012 -0.00046 0.00133 0.00087 1.90251 A132 2.07021 0.00043 0.00094 -0.00111 -0.00017 2.07004 A133 2.16691 -0.00036 -0.00035 0.00035 -0.00000 2.16691 A134 2.04438 -0.00007 -0.00061 0.00059 -0.00002 2.04435 A135 2.07393 -0.00008 -0.00027 0.00020 -0.00007 2.07386 A136 2.12709 0.00007 0.00029 -0.00015 0.00015 2.12723 A137 2.08216 0.00001 -0.00003 -0.00005 -0.00008 2.08208 A138 2.09652 0.00011 -0.00011 0.00046 0.00034 2.09686 A139 2.09107 -0.00010 0.00011 -0.00037 -0.00026 2.09081 A140 2.09559 -0.00000 0.00000 -0.00009 -0.00008 2.09551 A141 2.09785 -0.00003 0.00017 -0.00026 -0.00009 2.09776 A142 2.08628 0.00003 -0.00016 0.00029 0.00013 2.08641 A143 2.09904 -0.00000 -0.00001 -0.00003 -0.00004 2.09900 A144 2.09547 -0.00006 -0.00004 -0.00010 -0.00013 2.09534 A145 2.09561 0.00004 0.00001 0.00006 0.00007 2.09568 A146 2.09211 0.00002 0.00003 0.00003 0.00006 2.09217 A147 2.12189 0.00003 0.00037 -0.00045 -0.00009 2.12180 A148 2.09050 -0.00001 0.00045 -0.00056 -0.00011 2.09039 A149 2.07079 -0.00003 -0.00082 0.00101 0.00019 2.07098 A150 3.27960 -0.01354 -0.00221 -0.00450 -0.00674 3.27286 A151 3.08046 0.00342 0.00522 -0.00886 -0.00350 3.07696 D1 -0.84072 0.00097 0.05144 -0.05989 -0.00845 -0.84916 D2 -2.71132 0.00046 0.02596 -0.02311 0.00298 -2.70834 D3 2.36200 -0.00245 0.04622 -0.05103 -0.00494 2.35706 D4 0.24650 -0.02480 -0.02675 0.06081 0.03406 0.28056 D5 2.94102 -0.01552 -0.00835 0.01983 0.01148 2.95250 D6 -0.06726 -0.00396 0.01775 -0.02385 -0.00619 -0.07344 D7 2.77417 -0.00443 0.02624 -0.03990 -0.01376 2.76041 D8 -2.01427 0.00568 -0.00429 0.00719 0.00303 -2.01124 D9 0.82716 0.00521 0.00420 -0.00885 -0.00455 0.82262 D10 1.13186 0.00153 -0.00312 0.00343 0.00029 1.13215 D11 -2.30990 0.00106 0.00537 -0.01262 -0.00728 -2.31718 D12 1.73122 0.00431 0.01297 -0.04035 -0.02733 1.70389 D13 -1.23053 0.00417 0.00014 -0.00459 -0.00437 -1.23490 D14 -0.97424 -0.00337 -0.00465 -0.00075 -0.00539 -0.97963 D15 2.34719 -0.00351 -0.01749 0.03501 0.01757 2.36477 D16 0.84364 -0.03336 0.00243 -0.05019 -0.04777 0.79587 D17 -0.51371 -0.00203 -0.00879 0.00858 -0.00021 -0.51392 D18 1.49927 -0.00084 -0.00760 0.00890 0.00132 1.50059 D19 -2.63781 -0.00120 -0.00953 0.00903 -0.00047 -2.63828 D20 2.34072 -0.00169 -0.00148 0.00632 0.00480 2.34553 D21 -1.92949 -0.00049 -0.00029 0.00664 0.00634 -1.92315 D22 0.21662 -0.00086 -0.00222 0.00677 0.00455 0.22117 D23 -0.50732 -0.00028 0.00906 -0.00641 0.00263 -0.50468 D24 2.83476 0.00007 0.00233 0.00550 0.00777 2.84253 D25 2.88158 -0.00043 0.00308 -0.00465 -0.00154 2.88004 D26 -0.05952 -0.00008 -0.00366 0.00726 0.00359 -0.05593 D27 0.26857 -0.00023 -0.00632 0.00554 -0.00077 0.26780 D28 -2.85868 0.00019 -0.00257 0.00174 -0.00081 -2.85949 D29 -3.12736 0.00019 0.00032 0.00320 0.00351 -3.12384 D30 0.02857 0.00060 0.00407 -0.00060 0.00347 0.03205 D31 -2.78570 0.00008 -0.00601 0.00387 -0.00209 -2.78780 D32 0.06816 -0.00051 0.00186 -0.01114 -0.00927 0.05889 D33 0.53759 -0.00025 -0.01209 0.01631 0.00427 0.54186 D34 -2.89174 -0.00084 -0.00422 0.00130 -0.00291 -2.89464 D35 -0.05182 0.00090 0.00054 0.01097 0.01151 -0.04031 D36 3.10625 0.00025 0.00034 0.00263 0.00296 3.10921 D37 2.92623 0.00045 0.00643 -0.00026 0.00621 2.93244 D38 -0.19888 -0.00020 0.00623 -0.00860 -0.00235 -0.20123 D39 0.17192 -0.00183 -0.01878 -0.02803 -0.04680 0.12513 D40 -1.98537 -0.00182 -0.02390 -0.02105 -0.04496 -2.03033 D41 2.22076 -0.00151 -0.02332 -0.02224 -0.04554 2.17522 D42 -2.77076 -0.00169 -0.02545 -0.01464 -0.04008 -2.81085 D43 1.35513 -0.00169 -0.03058 -0.00766 -0.03825 1.31688 D44 -0.72193 -0.00138 -0.03000 -0.00884 -0.03883 -0.76076 D45 0.71764 0.00046 0.00088 -0.00679 -0.00585 0.71180 D46 -1.32755 0.00002 0.00077 -0.00246 -0.00168 -1.32923 D47 2.83535 -0.00034 -0.00025 -0.00433 -0.00457 2.83078 D48 -2.42748 0.00113 0.01602 -0.04343 -0.02731 -2.45479 D49 1.81051 0.00069 0.01591 -0.03910 -0.02314 1.78737 D50 -0.30977 0.00032 0.01489 -0.04097 -0.02603 -0.33581 D51 0.16088 0.00207 0.00447 0.00466 0.00910 0.16998 D52 -3.11216 0.00230 0.01438 -0.02184 -0.00742 -3.11958 D53 -2.97778 0.00152 -0.00812 0.03514 0.02699 -2.95079 D54 0.03237 0.00175 0.00178 0.00864 0.01047 0.04283 D55 -0.01603 -0.00074 -0.01287 0.02875 0.01583 -0.00020 D56 3.11816 -0.00162 -0.01351 0.02826 0.01466 3.13282 D57 3.12238 -0.00013 0.00080 -0.00428 -0.00349 3.11888 D58 -0.02662 -0.00102 0.00016 -0.00477 -0.00466 -0.03128 D59 2.94953 -0.00166 0.00860 -0.04220 -0.03372 2.91581 D60 -0.02599 -0.00182 -0.00301 -0.00929 -0.01233 -0.03832 D61 -0.21387 -0.00190 0.01250 -0.05013 -0.03774 -0.25161 D62 3.09380 -0.00205 0.00088 -0.01722 -0.01636 3.07744 D63 0.00996 0.00123 0.00316 0.00649 0.00965 0.01961 D64 -3.13625 0.00022 0.00417 -0.00376 0.00043 -3.13583 D65 -3.11191 0.00140 -0.00041 0.01368 0.01323 -3.09868 D66 0.02506 0.00040 0.00060 0.00344 0.00401 0.02907 D67 0.00987 -0.00137 -0.03330 -0.00131 -0.03462 -0.02476 D68 2.10781 -0.00024 -0.02736 -0.00651 -0.03388 2.07393 D69 -2.07637 -0.00069 -0.03023 -0.00449 -0.03474 -2.11112 D70 3.12743 -0.00161 -0.02899 -0.01005 -0.03902 3.08840 D71 -1.05781 -0.00048 -0.02305 -0.01525 -0.03828 -1.09609 D72 1.04119 -0.00093 -0.02592 -0.01324 -0.03914 1.00205 D73 0.11234 -0.00027 -0.00069 -0.00141 -0.00208 0.11027 D74 2.12972 -0.00112 0.00033 -0.00241 -0.00211 2.12761 D75 -2.03036 -0.00034 0.00221 -0.00247 -0.00026 -2.03062 D76 -2.99189 -0.00017 -0.00657 0.01002 0.00347 -2.98842 D77 -0.97451 -0.00103 -0.00556 0.00902 0.00344 -0.97107 D78 1.14859 -0.00024 -0.00368 0.00896 0.00529 1.15388 D79 -3.11534 -0.00026 -0.00726 0.01032 0.00305 -3.11228 D80 -0.00924 -0.00003 -0.00275 0.00647 0.00372 -0.00552 D81 -0.00627 -0.00032 -0.00212 0.00039 -0.00173 -0.00800 D82 3.09983 -0.00010 0.00239 -0.00346 -0.00107 3.09876 D83 -0.03192 0.00004 0.00691 -0.01272 -0.00582 -0.03774 D84 3.11337 0.00029 0.00776 -0.01464 -0.00688 3.10649 D85 3.14041 0.00013 0.00207 -0.00329 -0.00122 3.13919 D86 0.00252 0.00038 0.00292 -0.00521 -0.00229 0.00024 D87 0.00755 0.00014 0.00052 0.00450 0.00502 0.01257 D88 -3.09805 -0.00008 -0.00404 0.00843 0.00438 -3.09368 D89 3.07406 0.00017 0.00998 -0.01468 -0.00469 3.06937 D90 -0.03154 -0.00005 0.00542 -0.01075 -0.00533 -0.03687 D91 -0.00579 0.00010 0.00130 -0.00761 -0.00630 -0.01209 D92 3.12353 0.00003 0.00191 -0.00476 -0.00285 3.12068 D93 -3.07534 0.00008 -0.00777 0.01083 0.00306 -3.07228 D94 0.05398 0.00002 -0.00716 0.01368 0.00651 0.06049 D95 0.12367 -0.00037 -0.01395 -0.00735 -0.02130 0.10237 D96 2.21915 -0.00031 -0.01461 -0.00693 -0.02154 2.19761 D97 -1.96770 -0.00038 -0.01491 -0.00496 -0.01987 -1.98758 D98 -3.10446 -0.00037 -0.00308 -0.02949 -0.03257 -3.13703 D99 -1.00898 -0.00031 -0.00373 -0.02907 -0.03280 -1.04178 D100 1.08735 -0.00038 -0.00404 -0.02709 -0.03113 1.05622 D101 1.14341 -0.00084 -0.00600 0.00031 -0.00573 1.13768 D102 -1.93396 -0.00079 -0.00555 0.00358 -0.00201 -1.93597 D103 -0.93600 0.00104 -0.00640 -0.00054 -0.00690 -0.94290 D104 2.26982 0.00110 -0.00594 0.00272 -0.00319 2.26663 D105 -3.01052 -0.00065 -0.00820 -0.00301 -0.01121 -3.02173 D106 0.19530 -0.00059 -0.00775 0.00025 -0.00749 0.18781 D107 0.01382 -0.00088 -0.00271 -0.00622 -0.00895 0.00487 D108 3.13700 -0.00015 -0.00250 0.00310 0.00061 3.13761 D109 -3.11186 -0.00041 0.00151 -0.01048 -0.00898 -3.12084 D110 0.01132 0.00032 0.00172 -0.00115 0.00057 0.01189 D111 3.08718 0.00026 -0.00150 -0.00281 -0.00431 3.08287 D112 -1.09933 -0.00019 -0.00071 -0.00498 -0.00569 -1.10502 D113 1.02375 -0.00016 0.00087 -0.00653 -0.00567 1.01809 D114 -1.06068 0.00070 0.00453 -0.00856 -0.00403 -1.06471 D115 1.03599 0.00025 0.00532 -0.01073 -0.00541 1.03059 D116 -3.12411 0.00028 0.00690 -0.01228 -0.00538 -3.12949 D117 1.04156 -0.00050 -0.00259 -0.00204 -0.00463 1.03694 D118 3.13823 -0.00095 -0.00180 -0.00421 -0.00600 3.13223 D119 -1.02187 -0.00093 -0.00023 -0.00576 -0.00598 -1.02785 D120 -3.04470 -0.00056 -0.01426 0.03557 0.02129 -3.02341 D121 -0.97596 -0.00068 -0.01589 0.03791 0.02200 -0.95395 D122 1.14145 -0.00069 -0.01574 0.03742 0.02168 1.16313 D123 1.09428 0.00039 -0.01781 0.03878 0.02098 1.11526 D124 -3.12017 0.00027 -0.01944 0.04112 0.02170 -3.09847 D125 -1.00276 0.00026 -0.01928 0.04064 0.02137 -0.98139 D126 -0.98993 0.00064 -0.00990 0.03120 0.02130 -0.96863 D127 1.07881 0.00052 -0.01153 0.03354 0.02201 1.10082 D128 -3.08697 0.00051 -0.01137 0.03306 0.02169 -3.06529 D129 -2.99523 0.00073 -0.01202 0.03272 0.02070 -2.97453 D130 -0.91669 0.00060 -0.01418 0.03605 0.02187 -0.89482 D131 1.21305 0.00092 -0.00999 0.03001 0.02001 1.23306 D132 -0.91596 -0.00014 -0.01356 0.03559 0.02205 -0.89391 D133 1.16258 -0.00027 -0.01571 0.03891 0.02323 1.18580 D134 -2.99087 0.00005 -0.01153 0.03288 0.02137 -2.96951 D135 1.21036 -0.00042 -0.01642 0.03608 0.01965 1.23001 D136 -2.99429 -0.00056 -0.01858 0.03941 0.02082 -2.97347 D137 -0.86455 -0.00023 -0.01439 0.03338 0.01896 -0.84559 D138 0.00998 -0.00014 -0.00199 -0.00102 -0.00299 0.00699 D139 -3.12647 0.00098 -0.00311 0.01037 0.00727 -3.11920 D140 -3.13984 -0.00113 -0.00272 -0.00155 -0.00429 3.13906 D141 0.00690 -0.00000 -0.00384 0.00985 0.00597 0.01287 D142 -3.01016 0.00043 -0.01467 0.02764 0.01296 -2.99720 D143 -0.94719 0.00029 -0.01609 0.02907 0.01297 -0.93422 D144 1.19799 0.00035 -0.01668 0.02963 0.01295 1.21094 D145 1.17765 -0.00034 -0.01789 0.03010 0.01222 1.18987 D146 -3.04256 -0.00049 -0.01931 0.03153 0.01223 -3.03033 D147 -0.89738 -0.00043 -0.01989 0.03210 0.01222 -0.88517 D148 -0.93850 0.00002 -0.01529 0.02762 0.01233 -0.92617 D149 1.12448 -0.00012 -0.01671 0.02905 0.01233 1.13681 D150 -3.01353 -0.00006 -0.01729 0.02961 0.01232 -3.00121 D151 3.12646 -0.00032 -0.01116 0.02675 0.01558 -3.14115 D152 -1.07950 -0.00026 -0.00853 0.02295 0.01441 -1.06509 D153 1.03586 -0.00002 -0.00688 0.02214 0.01526 1.05112 D154 -1.01602 0.00026 -0.00655 0.02240 0.01584 -1.00018 D155 1.06120 0.00031 -0.00392 0.01861 0.01468 1.07587 D156 -3.10663 0.00055 -0.00227 0.01780 0.01553 -3.09110 D157 1.07197 -0.00013 -0.00996 0.02645 0.01650 1.08846 D158 -3.13400 -0.00008 -0.00733 0.02265 0.01533 -3.11867 D159 -1.01864 0.00016 -0.00567 0.02184 0.01618 -1.00246 D160 3.11392 0.00006 -0.00454 0.02108 0.01654 3.13046 D161 -1.07577 -0.00009 -0.00775 0.02482 0.01707 -1.05870 D162 1.03310 0.00007 -0.00367 0.01985 0.01617 1.04927 D163 0.98439 0.00042 -0.00517 0.02209 0.01691 1.00130 D164 3.07789 0.00028 -0.00838 0.02583 0.01744 3.09533 D165 -1.09643 0.00043 -0.00430 0.02085 0.01655 -1.07988 D166 -1.10299 0.00002 -0.00642 0.02274 0.01633 -1.08666 D167 0.99050 -0.00012 -0.00963 0.02648 0.01686 1.00736 D168 3.09937 0.00003 -0.00555 0.02151 0.01596 3.11534 D169 0.00200 -0.00029 -0.00257 0.00781 0.00524 0.00725 D170 -3.12578 -0.00021 -0.00322 0.00457 0.00136 -3.12442 D171 -3.13541 -0.00000 -0.00159 0.00564 0.00404 -3.13137 D172 0.01999 0.00007 -0.00224 0.00240 0.00015 0.02015 D173 3.13848 -0.00019 0.00086 -0.00645 -0.00560 3.13289 D174 -1.07155 -0.00029 -0.00036 -0.00519 -0.00555 -1.07710 D175 1.06427 -0.00017 0.00202 -0.00825 -0.00623 1.05804 D176 1.06690 -0.00007 0.00073 -0.00630 -0.00557 1.06133 D177 3.14005 -0.00018 -0.00049 -0.00503 -0.00552 3.13453 D178 -1.00731 -0.00006 0.00189 -0.00809 -0.00620 -1.01351 D179 -1.08243 0.00018 0.00208 -0.00711 -0.00503 -1.08746 D180 0.99072 0.00007 0.00087 -0.00585 -0.00498 0.98574 D181 3.12654 0.00020 0.00324 -0.00890 -0.00566 3.12087 D182 -3.12577 0.00012 -0.00118 0.00377 0.00259 -3.12319 D183 -1.04122 0.00010 -0.00170 0.00461 0.00291 -1.03831 D184 1.08084 0.00014 -0.00074 0.00322 0.00248 1.08332 D185 -1.04202 0.00006 -0.00097 0.00381 0.00284 -1.03917 D186 1.04254 0.00005 -0.00149 0.00466 0.00317 1.04570 D187 -3.11859 0.00009 -0.00053 0.00327 0.00274 -3.11585 D188 1.09940 -0.00018 -0.00176 0.00240 0.00064 1.10004 D189 -3.09923 -0.00020 -0.00228 0.00324 0.00097 -3.09826 D190 -0.97717 -0.00016 -0.00131 0.00185 0.00054 -0.97663 D191 3.13981 0.00014 0.00115 0.00017 0.00132 3.14113 D192 -1.06322 0.00003 0.00088 -0.00008 0.00079 -1.06243 D193 1.04630 0.00008 0.00126 -0.00014 0.00112 1.04742 D194 1.06055 0.00005 0.00006 0.00116 0.00122 1.06177 D195 3.14070 -0.00007 -0.00021 0.00090 0.00069 3.14139 D196 -1.03296 -0.00002 0.00018 0.00084 0.00102 -1.03194 D197 -1.08063 0.00011 0.00154 0.00095 0.00248 -1.07814 D198 0.99952 -0.00000 0.00127 0.00069 0.00196 1.00148 D199 3.10905 0.00004 0.00165 0.00063 0.00228 3.11133 D200 0.04292 0.00001 0.00025 0.00115 0.00140 0.04431 D201 -3.09296 0.00004 0.00106 0.00031 0.00137 -3.09160 D202 3.12479 -0.00005 -0.00017 -0.00189 -0.00206 3.12273 D203 -0.01109 -0.00002 0.00065 -0.00273 -0.00208 -0.01317 D204 3.08922 -0.00002 -0.00098 -0.00068 -0.00166 3.08756 D205 -0.04810 0.00001 -0.00022 -0.00073 -0.00096 -0.04905 D206 0.01098 0.00002 -0.00058 0.00260 0.00201 0.01299 D207 -3.12634 0.00005 0.00017 0.00254 0.00271 -3.12362 D208 -3.13945 -0.00001 -0.00080 0.00147 0.00067 -3.13878 D209 0.00415 -0.00001 -0.00037 0.00090 0.00054 0.00468 D210 0.00788 0.00002 0.00001 0.00063 0.00064 0.00852 D211 -3.13171 0.00002 0.00045 0.00006 0.00051 -3.13120 D212 3.14063 0.00004 0.00004 0.00061 0.00065 3.14128 D213 0.00330 0.00004 0.00000 0.00115 0.00116 0.00445 D214 0.00103 0.00005 0.00048 0.00004 0.00052 0.00155 D215 -3.13629 0.00005 0.00044 0.00058 0.00102 -3.13527 D216 3.13595 -0.00004 -0.00045 -0.00077 -0.00123 3.13472 D217 -0.00338 -0.00004 0.00005 -0.00127 -0.00122 -0.00460 D218 -0.00137 -0.00004 -0.00049 -0.00024 -0.00072 -0.00210 D219 -3.14070 -0.00004 0.00002 -0.00074 -0.00072 -3.14142 D220 -0.00400 0.00001 0.00025 -0.00065 -0.00041 -0.00441 D221 3.13336 -0.00002 -0.00050 -0.00060 -0.00110 3.13226 D222 3.13985 0.00001 0.00075 -0.00115 -0.00040 3.13945 D223 -0.00597 -0.00002 0.00001 -0.00110 -0.00109 -0.00706 Item Value Threshold Converged? Maximum Force 0.038236 0.000450 NO RMS Force 0.003573 0.000300 NO Maximum Displacement 0.231774 0.001800 NO RMS Displacement 0.045472 0.001200 NO Predicted change in Energy=-8.780568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.745732 -0.688644 0.112413 2 16 0 -1.709330 0.515136 -1.555454 3 16 0 -4.470852 -0.402335 -0.014247 4 16 0 -3.706217 0.785807 1.479253 5 16 0 -1.920912 -0.127456 1.936562 6 7 0 1.744180 -0.188571 1.154329 7 7 0 0.900272 -1.674329 2.518375 8 7 0 1.636233 -0.548615 -1.333529 9 7 0 0.372107 -2.007266 -2.352468 10 7 0 1.275456 1.780441 -0.418827 11 7 0 -0.075096 3.477236 -0.107322 12 5 0 2.108761 0.449048 -0.224845 13 6 0 0.678050 -1.032695 1.332740 14 6 0 2.584659 -0.255511 2.260393 15 1 0 3.485809 0.344788 2.339780 16 6 0 2.062618 -1.173656 3.111657 17 1 0 2.412308 -1.521555 4.077513 18 6 0 0.229152 -2.896184 3.075375 19 6 0 -0.704503 -3.518504 2.034035 20 1 0 -1.124753 -4.440601 2.464466 21 1 0 -1.528205 -2.846276 1.758575 22 1 0 -0.132772 -3.780710 1.127157 23 6 0 -0.523322 -2.530714 4.363582 24 1 0 -0.907270 -3.453891 4.825651 25 1 0 0.156671 -2.044472 5.082719 26 1 0 -1.364908 -1.857851 4.149201 27 6 0 1.334424 -3.926536 3.396189 28 1 0 0.854405 -4.886064 3.641304 29 1 0 1.992207 -4.070932 2.524377 30 1 0 1.944129 -3.624306 4.260555 31 6 0 0.448719 -1.214292 -1.248256 32 6 0 2.276453 -0.884674 -2.519771 33 1 0 3.231685 -0.453925 -2.805275 34 6 0 1.495738 -1.797601 -3.155798 35 1 0 1.644195 -2.321716 -4.094090 36 6 0 -0.676889 -3.005338 -2.735439 37 6 0 -1.783603 -3.131285 -1.680788 38 1 0 -2.412851 -3.984709 -1.980263 39 1 0 -1.373776 -3.339503 -0.683334 40 1 0 -2.412067 -2.233062 -1.630569 41 6 0 -1.311628 -2.557558 -4.064364 42 1 0 -2.086029 -3.283920 -4.357062 43 1 0 -1.782875 -1.569213 -3.929779 44 1 0 -0.571425 -2.498331 -4.876874 45 6 0 0.023862 -4.369940 -2.882622 46 1 0 -0.720065 -5.134371 -3.153491 47 1 0 0.799873 -4.350744 -3.663386 48 1 0 0.491854 -4.653047 -1.924663 49 6 0 0.476099 2.391597 0.459211 50 1 0 0.281673 2.034559 1.465986 51 6 0 1.227092 2.497508 -1.599192 52 1 0 1.803020 2.192345 -2.469742 53 6 0 0.382117 3.553811 -1.414160 54 1 0 0.062766 4.339487 -2.090564 55 6 0 -1.094179 4.399621 0.487100 56 6 0 -1.337974 4.009511 1.947382 57 1 0 -2.081040 4.703755 2.365657 58 1 0 -1.737301 2.985977 2.024679 59 1 0 -0.414246 4.089164 2.542781 60 6 0 -0.547286 5.833292 0.402645 61 1 0 -1.281065 6.517436 0.854436 62 1 0 0.403642 5.920589 0.950615 63 1 0 -0.389475 6.143254 -0.641808 64 6 0 -2.390815 4.251272 -0.326339 65 1 0 -3.153322 4.922833 0.097130 66 1 0 -2.228880 4.529446 -1.380199 67 1 0 -2.753272 3.211608 -0.281229 68 6 0 3.701384 0.734022 -0.326598 69 6 0 4.587443 -0.367204 -0.323373 70 1 0 4.170037 -1.382474 -0.294759 71 6 0 5.974854 -0.198565 -0.348756 72 1 0 6.634382 -1.071322 -0.348164 73 6 0 6.519850 1.094508 -0.372745 74 1 0 7.604332 1.233987 -0.392376 75 6 0 5.666599 2.202775 -0.365563 76 1 0 6.082488 3.214439 -0.377604 77 6 0 4.274774 2.019061 -0.340125 78 1 0 3.628162 2.903501 -0.326019 79 16 0 -3.774284 0.473849 -1.727183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0861869 0.0724030 0.0620238 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7408.9277654892 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187308 LenP2D= 359590. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.48D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Lowest energy guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999974 -0.005624 -0.001193 0.004301 Ang= -0.82 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999956 0.002587 0.001035 -0.008906 Ang= 1.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73507500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3813 3701. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2969 1000. Error on total polarization charges = 0.02436 SCF Done: E(RMN15L) = -4904.30887010 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187308 LenP2D= 359590. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000355318 0.000474143 0.000678156 2 16 -0.002526751 0.000339367 0.000630555 3 16 -0.001236802 0.002025840 -0.001472944 4 16 0.001784804 -0.002830677 0.000260248 5 16 0.000057098 -0.000264070 -0.000758634 6 7 0.000927704 -0.000392374 0.001413790 7 7 0.000046993 0.000401818 -0.000015648 8 7 -0.000863406 -0.000489500 0.000776824 9 7 0.000816211 0.000218401 0.000533003 10 7 0.000477297 0.000979468 -0.000225545 11 7 0.000249091 -0.000601544 0.000172188 12 5 -0.000243496 -0.000689115 -0.000614697 13 6 0.000483706 0.001101291 -0.000844555 14 6 0.000170379 0.000236273 -0.000014043 15 1 0.000247518 -0.000342929 -0.000064886 16 6 -0.001083220 0.000098845 -0.000355845 17 1 0.000184907 -0.000250974 -0.000252586 18 6 -0.000012200 0.000199970 -0.000521767 19 6 0.000366769 0.000301957 -0.000320901 20 1 -0.000067750 -0.000013740 0.000121670 21 1 0.000203088 -0.000327793 -0.000010448 22 1 0.000053938 -0.000165537 0.000246688 23 6 0.000323155 0.000040931 0.000402835 24 1 -0.000235798 -0.000059255 0.000208195 25 1 -0.000007765 0.000078013 0.000056127 26 1 -0.000220255 0.000083840 -0.000036347 27 6 -0.000516128 -0.000549557 0.000036671 28 1 -0.000066506 0.000190368 0.000162594 29 1 0.000221408 -0.000055934 0.000257670 30 1 0.000247651 0.000039768 0.000407981 31 6 0.001560157 -0.000341896 0.000500009 32 6 0.000368124 0.000591931 -0.000898208 33 1 -0.000207475 0.000233712 0.000246560 34 6 -0.000525709 -0.000337354 0.000075120 35 1 -0.000359672 0.000112740 -0.000023905 36 6 0.000243151 -0.000655058 -0.001071600 37 6 0.001110519 0.000754125 0.000200211 38 1 -0.000485615 -0.000254382 -0.000127616 39 1 -0.000208625 0.000673623 0.000367982 40 1 -0.000726416 0.000113330 -0.001215780 41 6 -0.000901666 0.000124914 -0.000317668 42 1 0.000070033 0.000024254 0.000304157 43 1 0.000449769 -0.000313371 0.000201266 44 1 0.000632813 0.000365225 0.000026870 45 6 -0.000285084 0.000262918 -0.000700650 46 1 0.000052610 -0.000209888 -0.000036190 47 1 -0.000146028 -0.000275153 0.000471882 48 1 0.000158555 -0.000116979 0.000472951 49 6 -0.000147232 -0.000575443 0.000370157 50 1 0.000182980 -0.000075161 -0.000097879 51 6 0.000109482 -0.000138615 -0.000434343 52 1 -0.000224789 -0.000026208 0.000349457 53 6 0.000320873 0.000708138 -0.000530910 54 1 -0.000288908 0.000362047 0.000019018 55 6 -0.000236904 -0.000018474 -0.000166134 56 6 0.000346170 -0.000090052 -0.000176272 57 1 -0.000022861 0.000086013 -0.000071551 58 1 -0.000090562 -0.000064150 0.000299591 59 1 -0.000272141 0.000341000 0.000010493 60 6 0.000034253 -0.000414817 0.000528985 61 1 -0.000079377 -0.000005626 -0.000180666 62 1 -0.000015819 0.000225411 -0.000028387 63 1 0.000236426 -0.000016254 -0.000185871 64 6 0.000102177 0.000420181 0.000319879 65 1 -0.000141066 -0.000099781 -0.000212166 66 1 -0.000086272 -0.000335105 -0.000118550 67 1 -0.000135022 0.000015559 -0.000344565 68 6 -0.000255788 0.000467254 -0.000050190 69 6 0.000113892 -0.000109747 -0.000181995 70 1 -0.000028679 -0.000078066 -0.000023749 71 6 0.000133570 0.000028251 0.000126250 72 1 -0.000083302 0.000028011 -0.000057091 73 6 -0.000063683 0.000070978 -0.000049636 74 1 0.000000583 -0.000096425 -0.000010453 75 6 0.000032305 0.000039770 -0.000026839 76 1 0.000004446 0.000013873 0.000070799 77 6 0.000064734 -0.000212327 -0.000048040 78 1 0.000017656 0.000006238 -0.000006235 79 16 0.000247096 -0.000986455 0.001575153 ------------------------------------------------------------------- Cartesian Forces: Max 0.002830677 RMS 0.000520761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005106694 RMS 0.000750796 Search for a local minimum. Step number 20 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 17 19 18 20 DE= -6.09D-04 DEPred=-8.78D-04 R= 6.94D-01 TightC=F SS= 1.41D+00 RLast= 4.14D-01 DXNew= 1.0607D-01 1.2421D+00 Trust test= 6.94D-01 RLast= 4.14D-01 DXMaxT set to 1.06D-01 ITU= 1 -1 1 0 -1 1 -1 0 0 0 -1 1 -1 0 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00281 0.00319 0.00333 0.00369 Eigenvalues --- 0.00419 0.00424 0.00446 0.00470 0.00532 Eigenvalues --- 0.00582 0.00622 0.00802 0.01038 0.01119 Eigenvalues --- 0.01324 0.01379 0.01386 0.01491 0.01589 Eigenvalues --- 0.01671 0.01739 0.01966 0.02116 0.02146 Eigenvalues --- 0.02214 0.02245 0.02263 0.02270 0.02276 Eigenvalues --- 0.02282 0.02286 0.02438 0.02478 0.02509 Eigenvalues --- 0.02517 0.02584 0.02593 0.02600 0.02646 Eigenvalues --- 0.02842 0.03050 0.03367 0.03787 0.04497 Eigenvalues --- 0.04556 0.04681 0.04892 0.05012 0.05156 Eigenvalues --- 0.05329 0.05424 0.05469 0.05478 0.05540 Eigenvalues --- 0.05569 0.05584 0.05595 0.05604 0.05623 Eigenvalues --- 0.05655 0.05695 0.05738 0.05781 0.05784 Eigenvalues --- 0.05815 0.05819 0.05844 0.05870 0.05872 Eigenvalues --- 0.05952 0.05984 0.06037 0.06094 0.06556 Eigenvalues --- 0.07721 0.08425 0.10479 0.11528 0.12651 Eigenvalues --- 0.13710 0.14730 0.14962 0.15075 0.15230 Eigenvalues --- 0.15328 0.15472 0.15646 0.15781 0.15850 Eigenvalues --- 0.15953 0.15983 0.15988 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16015 Eigenvalues --- 0.16022 0.16051 0.16096 0.16199 0.16413 Eigenvalues --- 0.16541 0.16820 0.17141 0.18045 0.18771 Eigenvalues --- 0.19782 0.20824 0.21723 0.21997 0.22002 Eigenvalues --- 0.22449 0.22851 0.22921 0.23053 0.23469 Eigenvalues --- 0.23534 0.23619 0.24337 0.24428 0.24855 Eigenvalues --- 0.24918 0.25637 0.26008 0.26358 0.27720 Eigenvalues --- 0.28448 0.29005 0.29083 0.29173 0.29648 Eigenvalues --- 0.29783 0.29948 0.30045 0.30109 0.30474 Eigenvalues --- 0.31064 0.31611 0.32469 0.32741 0.32858 Eigenvalues --- 0.33328 0.35630 0.40469 0.40981 0.42107 Eigenvalues --- 0.42631 0.44267 0.44357 0.45262 0.46634 Eigenvalues --- 0.46833 0.47996 0.48178 0.48472 0.49269 Eigenvalues --- 0.50136 0.50640 0.50859 0.51150 0.51266 Eigenvalues --- 0.51272 0.51309 0.51319 0.51326 0.51333 Eigenvalues --- 0.51341 0.51343 0.51353 0.51365 0.51378 Eigenvalues --- 0.51384 0.51393 0.51403 0.51404 0.51441 Eigenvalues --- 0.51457 0.51467 0.51473 0.51503 0.51530 Eigenvalues --- 0.51541 0.51590 0.51721 0.53022 0.53528 Eigenvalues --- 0.54661 0.56066 0.56489 0.57171 0.57584 Eigenvalues --- 0.57603 0.57620 0.57636 0.57657 0.57672 Eigenvalues --- 0.57698 0.57720 0.57734 0.57747 0.57816 Eigenvalues --- 0.58161 0.69221 0.90398 1.67816 4.96617 Eigenvalues --- 1655.07890 RFO step: Lambda=-6.30518580D-04 EMin= 2.29476582D-03 Quartic linear search produced a step of -0.19742. Iteration 1 RMS(Cart)= 0.03109259 RMS(Int)= 0.00030904 Iteration 2 RMS(Cart)= 0.00053892 RMS(Int)= 0.00002671 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00002671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29238 -0.00147 0.00134 -0.00193 -0.00058 4.29179 R2 4.23547 -0.00087 -0.00398 0.01169 0.00771 4.24318 R3 3.60275 0.00078 0.00105 0.00385 0.00492 3.60767 R4 3.56274 0.00121 0.00221 0.00498 0.00720 3.56995 R5 3.91645 0.00065 0.00392 -0.00477 -0.00084 3.91561 R6 3.88516 -0.00269 -0.00085 -0.00579 -0.00664 3.87853 R7 3.88682 0.00086 -0.00075 0.00316 0.00241 3.88923 R8 2.95281 0.00027 0.00014 -0.00018 -0.00005 2.95277 R9 2.59176 -0.00024 0.00000 -0.00159 -0.00158 2.59018 R10 2.62819 -0.00009 0.00000 -0.00065 -0.00065 2.62753 R11 2.58195 0.00037 0.00080 -0.00031 0.00049 2.58245 R12 2.64137 -0.00016 0.00003 -0.00048 -0.00044 2.64092 R13 2.83685 0.00088 0.00015 0.00216 0.00231 2.83916 R14 2.95656 -0.00001 -0.00004 -0.00067 -0.00074 2.95582 R15 2.57765 -0.00032 -0.00011 -0.00080 -0.00096 2.57669 R16 2.62528 0.00009 0.00007 -0.00046 -0.00040 2.62488 R17 2.57306 -0.00115 -0.00018 0.00087 0.00069 2.57374 R18 2.64011 -0.00048 -0.00005 -0.00120 -0.00123 2.63887 R19 2.83031 -0.00118 -0.00019 -0.00076 -0.00095 2.82936 R20 2.99069 0.00023 -0.00073 0.00116 0.00042 2.99111 R21 2.52364 0.00014 0.00031 -0.00175 -0.00144 2.52220 R22 2.61151 0.00017 0.00023 -0.00013 0.00010 2.61161 R23 2.53772 0.00033 0.00018 -0.00138 -0.00120 2.53652 R24 2.62034 -0.00017 0.00022 -0.00060 -0.00038 2.61996 R25 2.82996 0.00046 0.00005 0.00059 0.00064 2.83060 R26 3.06346 0.00013 0.00079 -0.00122 -0.00044 3.06302 R27 2.05167 -0.00016 -0.00048 -0.00036 -0.00084 2.05082 R28 2.56346 0.00017 -0.00023 0.00043 0.00021 2.56367 R29 2.04946 -0.00040 -0.00059 -0.00029 -0.00088 2.04858 R30 2.89281 0.00032 -0.00033 0.00247 0.00214 2.89496 R31 2.90260 0.00021 -0.00010 0.00090 0.00080 2.90339 R32 2.91910 0.00035 0.00050 -0.00213 -0.00163 2.91747 R33 2.08054 0.00014 -0.00006 -0.00017 -0.00023 2.08030 R34 2.07548 0.00010 -0.00050 0.00012 -0.00038 2.07510 R35 2.08561 0.00006 -0.00024 0.00025 0.00001 2.08562 R36 2.08143 0.00028 -0.00018 0.00035 0.00017 2.08160 R37 2.08383 0.00007 -0.00012 -0.00013 -0.00026 2.08357 R38 2.07609 0.00009 -0.00047 0.00052 0.00005 2.07615 R39 2.07972 0.00008 -0.00007 -0.00034 -0.00041 2.07932 R40 2.08178 0.00018 -0.00017 0.00015 -0.00002 2.08175 R41 2.07888 -0.00002 -0.00041 0.00055 0.00014 2.07902 R42 2.05236 -0.00011 -0.00050 -0.00021 -0.00070 2.05165 R43 2.56856 0.00077 0.00005 0.00013 0.00020 2.56876 R44 2.05027 -0.00036 -0.00046 -0.00058 -0.00104 2.04923 R45 2.89872 -0.00015 -0.00055 0.00121 0.00066 2.89938 R46 2.90885 -0.00021 -0.00095 0.00159 0.00064 2.90950 R47 2.91217 0.00000 0.00079 -0.00309 -0.00230 2.90988 R48 2.08211 0.00010 -0.00012 -0.00008 -0.00020 2.08191 R49 2.07546 0.00079 -0.00014 0.00150 0.00136 2.07681 R50 2.07379 0.00134 -0.00012 0.00084 0.00072 2.07451 R51 2.08125 0.00013 -0.00026 0.00029 0.00003 2.08128 R52 2.08471 -0.00042 -0.00063 -0.00043 -0.00106 2.08366 R53 2.08006 0.00062 -0.00001 0.00061 0.00060 2.08066 R54 2.07969 0.00015 0.00005 -0.00055 -0.00050 2.07919 R55 2.08055 -0.00030 -0.00022 -0.00044 -0.00065 2.07989 R56 2.08458 0.00012 -0.00037 0.00056 0.00019 2.08476 R57 2.05179 -0.00021 -0.00040 -0.00059 -0.00099 2.05080 R58 2.05509 -0.00023 -0.00042 -0.00059 -0.00101 2.05409 R59 2.58001 0.00003 -0.00021 0.00096 0.00075 2.58076 R60 2.04998 -0.00019 -0.00039 -0.00064 -0.00104 2.04894 R61 2.89322 0.00018 0.00021 -0.00086 -0.00066 2.89256 R62 2.90406 -0.00021 -0.00022 -0.00034 -0.00056 2.90350 R63 2.90610 0.00007 0.00013 -0.00091 -0.00078 2.90532 R64 2.07790 0.00004 -0.00014 -0.00019 -0.00033 2.07757 R65 2.08133 0.00030 -0.00003 -0.00007 -0.00010 2.08123 R66 2.08223 0.00030 -0.00021 0.00045 0.00025 2.08248 R67 2.07921 0.00015 -0.00013 -0.00006 -0.00019 2.07902 R68 2.08055 0.00021 -0.00020 0.00030 0.00010 2.08065 R69 2.08030 0.00028 -0.00020 0.00022 0.00002 2.08032 R70 2.08019 0.00023 -0.00015 0.00021 0.00006 2.08025 R71 2.08232 0.00014 -0.00016 0.00013 -0.00003 2.08229 R72 2.08240 -0.00032 -0.00037 0.00025 -0.00012 2.08227 R73 2.67101 -0.00010 0.00015 -0.00071 -0.00055 2.67046 R74 2.65927 -0.00004 0.00004 -0.00047 -0.00043 2.65884 R75 2.07511 0.00002 -0.00028 -0.00039 -0.00067 2.07444 R76 2.64156 0.00004 -0.00001 -0.00029 -0.00030 2.64126 R77 2.06723 -0.00009 -0.00040 -0.00031 -0.00071 2.06652 R78 2.65211 0.00002 0.00003 -0.00072 -0.00069 2.65142 R79 2.06659 -0.00007 -0.00035 -0.00040 -0.00075 2.06584 R80 2.64315 -0.00004 -0.00006 -0.00029 -0.00035 2.64280 R81 2.06713 -0.00005 -0.00035 -0.00036 -0.00071 2.06642 R82 2.65342 0.00004 0.00016 -0.00065 -0.00049 2.65293 R83 2.07056 -0.00001 -0.00039 -0.00028 -0.00067 2.06989 A1 1.81572 -0.00511 0.00113 -0.01578 -0.01440 1.80132 A2 2.65186 0.00337 0.01027 -0.01462 -0.00434 2.64752 A3 1.45714 0.00250 -0.00066 0.00334 0.00241 1.45954 A4 1.48650 0.00351 0.00003 0.00609 0.00629 1.49279 A5 1.50926 -0.00124 0.00061 -0.00162 -0.00113 1.50813 A6 2.06345 -0.00367 0.00604 -0.00677 -0.00073 2.06272 A7 1.80054 0.00227 0.00065 -0.00167 -0.00102 1.79953 A8 1.96636 -0.00319 0.00408 -0.00179 0.00229 1.96866 A9 2.14998 0.00050 0.00069 0.00078 0.00146 2.15144 A10 2.19024 -0.00041 -0.00043 0.00062 0.00016 2.19040 A11 1.91420 -0.00009 0.00011 0.00056 0.00066 1.91486 A12 1.91279 -0.00001 -0.00044 0.00036 -0.00010 1.91269 A13 2.25427 -0.00103 0.00085 -0.00131 -0.00051 2.25375 A14 2.10113 0.00103 0.00014 -0.00247 -0.00236 2.09878 A15 2.12920 0.00034 -0.00067 0.00323 0.00258 2.13178 A16 2.23973 -0.00036 0.00040 -0.00421 -0.00368 2.23605 A17 1.91403 0.00003 0.00026 0.00067 0.00095 1.91498 A18 1.91097 0.00041 -0.00023 0.00137 0.00112 1.91210 A19 2.25863 -0.00342 0.00075 -0.00477 -0.00401 2.25462 A20 2.11330 0.00302 -0.00048 0.00349 0.00301 2.11631 A21 2.23900 0.00044 0.00024 -0.00150 -0.00124 2.23776 A22 2.16474 -0.00022 -0.00006 0.00127 0.00122 2.16597 A23 1.87881 -0.00021 -0.00010 0.00011 0.00001 1.87882 A24 1.88273 -0.00003 0.00005 0.00001 0.00007 1.88280 A25 2.22659 0.00039 0.00022 -0.00082 -0.00057 2.22603 A26 2.17057 -0.00033 0.00009 0.00060 0.00072 2.17129 A27 1.87003 -0.00099 0.00011 -0.00146 -0.00142 1.86861 A28 1.90564 0.00080 0.00082 0.00011 0.00095 1.90659 A29 1.93516 0.00026 -0.00090 -0.00025 -0.00115 1.93401 A30 1.86561 0.00125 -0.00027 0.00800 0.00776 1.87337 A31 1.94371 0.00027 0.00057 -0.00257 -0.00198 1.94173 A32 1.94090 -0.00152 -0.00028 -0.00345 -0.00375 1.93715 A33 1.96730 0.00105 -0.00103 0.00561 0.00464 1.97194 A34 2.43666 -0.00102 0.00207 -0.00459 -0.00256 2.43410 A35 1.84989 0.00005 -0.00012 -0.00041 -0.00052 1.84937 A36 2.13310 -0.00046 -0.00055 -0.00125 -0.00180 2.13130 A37 1.87452 0.00020 -0.00009 -0.00020 -0.00030 1.87423 A38 2.27545 0.00026 0.00062 0.00148 0.00210 2.27755 A39 1.87141 -0.00017 0.00036 -0.00070 -0.00034 1.87107 A40 2.13086 0.00013 -0.00031 -0.00041 -0.00073 2.13013 A41 2.28088 0.00003 -0.00007 0.00105 0.00097 2.28185 A42 1.92959 -0.00038 -0.00043 0.00464 0.00421 1.93380 A43 1.91403 -0.00005 0.00124 0.00040 0.00164 1.91566 A44 1.87557 0.00082 0.00158 -0.00169 -0.00010 1.87547 A45 1.94814 0.00057 0.00140 -0.00050 0.00089 1.94903 A46 1.88233 -0.00055 -0.00224 -0.00246 -0.00471 1.87762 A47 1.91246 -0.00041 -0.00164 -0.00051 -0.00215 1.91031 A48 1.88319 -0.00018 -0.00002 -0.00226 -0.00228 1.88091 A49 1.95974 0.00051 0.00103 0.00272 0.00374 1.96348 A50 1.91729 0.00020 -0.00094 0.00421 0.00326 1.92055 A51 1.90118 -0.00012 -0.00003 -0.00162 -0.00165 1.89953 A52 1.89653 -0.00014 -0.00054 -0.00101 -0.00154 1.89499 A53 1.90481 -0.00028 0.00045 -0.00218 -0.00175 1.90307 A54 1.89988 0.00018 0.00012 0.00116 0.00129 1.90117 A55 1.92812 -0.00009 -0.00110 0.00220 0.00110 1.92922 A56 1.93622 0.00028 0.00121 -0.00077 0.00044 1.93666 A57 1.88699 -0.00008 -0.00016 -0.00097 -0.00113 1.88587 A58 1.90516 -0.00019 -0.00015 -0.00074 -0.00089 1.90427 A59 1.90665 -0.00011 0.00005 -0.00092 -0.00087 1.90578 A60 1.89201 0.00003 -0.00070 0.00062 -0.00008 1.89194 A61 1.92869 0.00018 0.00063 0.00028 0.00091 1.92960 A62 1.95680 0.00063 0.00143 0.00043 0.00186 1.95866 A63 1.89907 -0.00018 -0.00082 0.00038 -0.00045 1.89863 A64 1.88207 -0.00040 -0.00107 0.00008 -0.00100 1.88107 A65 1.90380 -0.00029 0.00041 -0.00176 -0.00135 1.90246 A66 2.04949 0.00113 -0.00066 0.00180 0.00120 2.05069 A67 2.36316 -0.00127 0.00169 -0.00259 -0.00085 2.36231 A68 1.85720 0.00019 0.00009 -0.00144 -0.00134 1.85586 A69 2.13395 -0.00006 -0.00027 -0.00107 -0.00134 2.13261 A70 1.87269 -0.00040 -0.00048 0.00032 -0.00018 1.87252 A71 2.27650 0.00046 0.00075 0.00071 0.00147 2.27797 A72 1.86888 -0.00021 0.00042 -0.00104 -0.00061 1.86827 A73 2.13510 0.00000 -0.00101 0.00078 -0.00023 2.13487 A74 2.27910 0.00021 0.00061 0.00015 0.00076 2.27986 A75 1.96517 -0.00190 0.00085 -0.01047 -0.00962 1.95555 A76 1.89200 0.00025 -0.00037 0.00493 0.00458 1.89658 A77 1.87132 0.00136 0.00031 0.00326 0.00357 1.87489 A78 1.89648 0.00104 0.00148 0.00335 0.00484 1.90132 A79 1.89762 0.00030 -0.00155 0.00278 0.00123 1.89885 A80 1.94190 -0.00112 -0.00077 -0.00410 -0.00488 1.93702 A81 1.86373 0.00081 0.00054 0.00283 0.00337 1.86710 A82 1.95063 -0.00017 -0.00172 0.00332 0.00159 1.95222 A83 1.95783 -0.00052 0.00062 -0.00245 -0.00183 1.95599 A84 1.88927 -0.00010 0.00006 -0.00014 -0.00008 1.88918 A85 1.89585 -0.00010 0.00006 -0.00111 -0.00105 1.89480 A86 1.90425 0.00010 0.00046 -0.00238 -0.00191 1.90234 A87 1.90449 -0.00036 -0.00060 -0.00153 -0.00213 1.90235 A88 1.90862 0.00082 0.00165 0.00264 0.00430 1.91292 A89 1.95588 -0.00067 -0.00115 -0.00141 -0.00256 1.95332 A90 1.89962 -0.00006 0.00051 -0.00048 0.00004 1.89965 A91 1.88825 0.00029 -0.00048 0.00035 -0.00013 1.88813 A92 1.90616 -0.00002 0.00008 0.00040 0.00047 1.90663 A93 1.90837 -0.00039 -0.00041 -0.00282 -0.00323 1.90514 A94 1.95282 0.00052 0.00010 0.00335 0.00345 1.95627 A95 1.91477 0.00065 0.00102 0.00270 0.00371 1.91848 A96 1.89022 -0.00027 -0.00091 -0.00098 -0.00188 1.88834 A97 1.89891 -0.00021 -0.00063 -0.00029 -0.00092 1.89799 A98 1.89789 -0.00033 0.00078 -0.00207 -0.00130 1.89659 A99 1.91588 0.00006 -0.00008 0.00073 0.00063 1.91651 A100 2.17287 -0.00008 0.00014 -0.00110 -0.00096 2.17191 A101 2.19386 0.00004 -0.00001 0.00055 0.00054 2.19440 A102 2.11717 -0.00037 -0.00088 -0.00066 -0.00155 2.11563 A103 1.88321 0.00015 0.00015 -0.00062 -0.00048 1.88273 A104 2.28280 0.00022 0.00072 0.00126 0.00198 2.28478 A105 1.86405 0.00003 -0.00001 -0.00026 -0.00028 1.86378 A106 2.13008 -0.00034 -0.00078 -0.00090 -0.00168 2.12840 A107 2.28901 0.00031 0.00079 0.00119 0.00198 2.29099 A108 1.90711 0.00003 0.00009 0.00091 0.00100 1.90811 A109 1.88665 -0.00033 0.00014 -0.00217 -0.00203 1.88462 A110 1.88010 0.00041 0.00001 0.00278 0.00279 1.88289 A111 1.92495 0.00017 -0.00028 -0.00007 -0.00035 1.92460 A112 1.92375 -0.00011 0.00050 -0.00224 -0.00174 1.92201 A113 1.94012 -0.00016 -0.00044 0.00086 0.00042 1.94053 A114 1.88552 -0.00012 -0.00031 -0.00040 -0.00071 1.88481 A115 1.94063 0.00014 0.00048 0.00015 0.00062 1.94126 A116 1.94279 0.00033 0.00036 0.00132 0.00169 1.94448 A117 1.89129 -0.00002 -0.00046 0.00045 -0.00001 1.89128 A118 1.89160 -0.00021 -0.00048 -0.00073 -0.00121 1.89039 A119 1.91050 -0.00015 0.00035 -0.00083 -0.00048 1.91002 A120 1.89672 0.00015 0.00003 0.00059 0.00062 1.89734 A121 1.93263 0.00003 -0.00005 0.00088 0.00084 1.93347 A122 1.94533 0.00005 0.00029 0.00058 0.00086 1.94619 A123 1.89900 -0.00009 -0.00021 -0.00033 -0.00054 1.89846 A124 1.88610 -0.00009 -0.00031 -0.00034 -0.00065 1.88545 A125 1.90294 -0.00007 0.00023 -0.00141 -0.00119 1.90176 A126 1.89833 -0.00005 0.00060 -0.00207 -0.00147 1.89686 A127 1.93651 0.00044 0.00034 0.00139 0.00173 1.93824 A128 1.92484 0.00016 0.00045 -0.00019 0.00026 1.92509 A129 1.89199 -0.00026 -0.00047 -0.00102 -0.00149 1.89051 A130 1.90922 -0.00010 -0.00059 0.00092 0.00033 1.90954 A131 1.90251 -0.00020 -0.00035 0.00096 0.00061 1.90311 A132 2.07004 -0.00001 0.00040 -0.00109 -0.00069 2.06935 A133 2.16691 -0.00001 -0.00013 0.00103 0.00090 2.16780 A134 2.04435 0.00003 -0.00023 0.00021 -0.00002 2.04433 A135 2.07386 -0.00010 -0.00009 -0.00055 -0.00064 2.07322 A136 2.12723 0.00004 0.00008 0.00049 0.00057 2.12781 A137 2.08208 0.00006 0.00001 0.00006 0.00007 2.08214 A138 2.09686 0.00006 -0.00011 0.00081 0.00070 2.09756 A139 2.09081 -0.00007 0.00009 -0.00076 -0.00066 2.09015 A140 2.09551 0.00001 0.00002 -0.00006 -0.00004 2.09547 A141 2.09776 -0.00002 0.00009 -0.00036 -0.00028 2.09749 A142 2.08641 0.00003 -0.00009 0.00033 0.00024 2.08665 A143 2.09900 -0.00001 0.00000 0.00004 0.00004 2.09904 A144 2.09534 -0.00004 0.00001 -0.00035 -0.00034 2.09500 A145 2.09568 0.00001 -0.00001 0.00032 0.00031 2.09599 A146 2.09217 0.00003 -0.00000 0.00003 0.00003 2.09220 A147 2.12180 -0.00004 0.00016 -0.00058 -0.00042 2.12138 A148 2.09039 0.00003 0.00020 0.00015 0.00035 2.09074 A149 2.07098 0.00000 -0.00035 0.00042 0.00007 2.07105 A150 3.27286 -0.00260 0.00048 -0.01244 -0.01199 3.26087 A151 3.07696 -0.00006 0.00271 -0.01511 -0.01236 3.06460 D1 -0.84916 -0.00160 0.02151 -0.06162 -0.04013 -0.88929 D2 -2.70834 -0.00199 0.00943 -0.03149 -0.02198 -2.73031 D3 2.35706 -0.00154 0.01880 -0.04651 -0.02777 2.32929 D4 0.28056 -0.00399 -0.01704 0.04764 0.03055 0.31111 D5 2.95250 -0.00057 -0.00549 0.02945 0.02401 2.97651 D6 -0.07344 -0.00135 0.00807 -0.02197 -0.01399 -0.08743 D7 2.76041 -0.00076 0.01284 -0.01831 -0.00557 2.75485 D8 -2.01124 0.00091 -0.00225 0.01021 0.00802 -2.00322 D9 0.82262 0.00149 0.00252 0.01386 0.01644 0.83906 D10 1.13215 -0.00083 -0.00126 -0.00624 -0.00749 1.12465 D11 -2.31718 -0.00025 0.00351 -0.00258 0.00093 -2.31626 D12 1.70389 0.00371 0.01040 -0.01148 -0.00103 1.70286 D13 -1.23490 0.00330 0.00092 0.00537 0.00636 -1.22854 D14 -0.97963 0.00055 -0.00073 0.00482 0.00407 -0.97555 D15 2.36477 0.00014 -0.01021 0.02167 0.01147 2.37623 D16 0.79587 -0.00180 0.01037 -0.02564 -0.01528 0.78059 D17 -0.51392 -0.00009 -0.00335 -0.00149 -0.00485 -0.51877 D18 1.50059 0.00125 -0.00319 0.00718 0.00399 1.50458 D19 -2.63828 0.00006 -0.00358 0.00274 -0.00083 -2.63911 D20 2.34553 -0.00005 -0.00152 0.00801 0.00646 2.35199 D21 -1.92315 0.00129 -0.00136 0.01668 0.01530 -1.90785 D22 0.22117 0.00010 -0.00175 0.01225 0.01048 0.23165 D23 -0.50468 0.00011 0.00298 0.00469 0.00767 -0.49701 D24 2.84253 -0.00002 -0.00064 0.00339 0.00272 2.84525 D25 2.88004 0.00014 0.00149 -0.00350 -0.00198 2.87806 D26 -0.05593 0.00001 -0.00212 -0.00480 -0.00693 -0.06286 D27 0.26780 -0.00022 -0.00228 -0.00531 -0.00758 0.26022 D28 -2.85949 -0.00036 -0.00083 -0.00690 -0.00770 -2.86719 D29 -3.12384 -0.00009 -0.00057 0.00314 0.00257 -3.12128 D30 0.03205 -0.00023 0.00088 0.00155 0.00245 0.03449 D31 -2.78780 -0.00046 -0.00191 0.00200 0.00013 -2.78766 D32 0.05889 0.00022 0.00255 0.00624 0.00880 0.06769 D33 0.54186 -0.00052 -0.00551 0.02346 0.01799 0.55985 D34 -2.89464 0.00017 -0.00105 0.02770 0.02666 -2.86798 D35 -0.04031 -0.00036 -0.00207 -0.00541 -0.00747 -0.04778 D36 3.10921 0.00000 -0.00045 0.00077 0.00030 3.10951 D37 2.93244 -0.00056 0.00125 -0.02456 -0.02329 2.90915 D38 -0.20123 -0.00020 0.00287 -0.01839 -0.01551 -0.21674 D39 0.12513 0.00011 0.00200 -0.04404 -0.04204 0.08309 D40 -2.03033 -0.00031 -0.00034 -0.04682 -0.04717 -2.07749 D41 2.17522 -0.00027 -0.00000 -0.04545 -0.04544 2.12978 D42 -2.81085 0.00018 -0.00190 -0.02086 -0.02276 -2.83361 D43 1.31688 -0.00025 -0.00424 -0.02363 -0.02789 1.28899 D44 -0.76076 -0.00020 -0.00390 -0.02226 -0.02617 -0.78692 D45 0.71180 -0.00019 0.00149 -0.00158 -0.00007 0.71173 D46 -1.32923 -0.00126 0.00063 -0.00498 -0.00436 -1.33358 D47 2.83078 -0.00036 0.00081 -0.00438 -0.00358 2.82720 D48 -2.45479 0.00035 0.01157 -0.01925 -0.00763 -2.46242 D49 1.78737 -0.00072 0.01070 -0.02265 -0.01192 1.77545 D50 -0.33581 0.00018 0.01088 -0.02205 -0.01114 -0.34695 D51 0.16998 -0.00000 -0.00007 0.00022 0.00016 0.17014 D52 -3.11958 0.00009 0.00701 -0.01232 -0.00527 -3.12485 D53 -2.95079 -0.00045 -0.00846 0.01501 0.00654 -2.94425 D54 0.04283 -0.00035 -0.00138 0.00247 0.00111 0.04395 D55 -0.00020 -0.00019 -0.00809 0.01866 0.01055 0.01035 D56 3.13282 -0.00026 -0.00811 0.01462 0.00648 3.13931 D57 3.11888 0.00029 0.00100 0.00279 0.00378 3.12266 D58 -0.03128 0.00023 0.00098 -0.00125 -0.00029 -0.03157 D59 2.91581 0.00082 0.00998 -0.01810 -0.00817 2.90764 D60 -0.03832 0.00034 0.00127 -0.00281 -0.00155 -0.03987 D61 -0.25161 0.00143 0.01227 -0.01409 -0.00186 -0.25347 D62 3.07744 0.00095 0.00357 0.00120 0.00476 3.08220 D63 0.01961 -0.00022 -0.00069 0.00211 0.00142 0.02103 D64 -3.13583 -0.00003 0.00153 -0.00483 -0.00329 -3.13912 D65 -3.09868 -0.00066 -0.00277 -0.00137 -0.00418 -3.10286 D66 0.02907 -0.00047 -0.00056 -0.00831 -0.00889 0.02018 D67 -0.02476 0.00008 -0.00601 0.02308 0.01707 -0.00769 D68 2.07393 0.00037 -0.00387 0.02403 0.02015 2.09408 D69 -2.11112 -0.00006 -0.00480 0.02372 0.01892 -2.09220 D70 3.08840 0.00070 -0.00348 0.02745 0.02398 3.11239 D71 -1.09609 0.00098 -0.00133 0.02841 0.02707 -1.06903 D72 1.00205 0.00056 -0.00227 0.02809 0.02583 1.02788 D73 0.11027 -0.00009 0.00015 -0.04147 -0.04131 0.06896 D74 2.12761 -0.00018 0.00054 -0.03888 -0.03835 2.08926 D75 -2.03062 0.00005 0.00090 -0.03894 -0.03804 -2.06866 D76 -2.98842 -0.00049 -0.00322 -0.03763 -0.04083 -3.02925 D77 -0.97107 -0.00058 -0.00282 -0.03504 -0.03787 -1.00895 D78 1.15388 -0.00036 -0.00246 -0.03510 -0.03756 1.11632 D79 -3.11228 -0.00079 -0.00340 -0.00311 -0.00651 -3.11879 D80 -0.00552 -0.00030 -0.00179 0.00225 0.00045 -0.00507 D81 -0.00800 -0.00044 -0.00048 -0.00641 -0.00689 -0.01489 D82 3.09876 0.00005 0.00113 -0.00106 0.00007 3.09882 D83 -0.03774 0.00042 0.00381 -0.00354 0.00028 -0.03746 D84 3.10649 0.00084 0.00435 0.00291 0.00726 3.11375 D85 3.13919 0.00008 0.00104 -0.00034 0.00071 3.13990 D86 0.00024 0.00050 0.00158 0.00611 0.00769 0.00793 D87 0.01257 0.00021 -0.00079 0.00424 0.00345 0.01602 D88 -3.09368 -0.00028 -0.00242 -0.00115 -0.00358 -3.09726 D89 3.06937 0.00054 0.00478 0.00156 0.00634 3.07571 D90 -0.03687 0.00005 0.00314 -0.00383 -0.00069 -0.03757 D91 -0.01209 0.00010 0.00175 -0.00033 0.00142 -0.01068 D92 3.12068 0.00018 0.00130 0.00214 0.00344 3.12412 D93 -3.07228 -0.00026 -0.00360 0.00232 -0.00128 -3.07356 D94 0.06049 -0.00018 -0.00405 0.00479 0.00074 0.06123 D95 0.10237 -0.00007 -0.00118 0.03079 0.02962 0.13198 D96 2.19761 -0.00004 -0.00138 0.02995 0.02857 2.22618 D97 -1.98758 -0.00019 -0.00183 0.03133 0.02950 -1.95807 D98 -3.13703 0.00033 0.00524 0.02766 0.03291 -3.10412 D99 -1.04178 0.00036 0.00504 0.02682 0.03186 -1.00992 D100 1.05622 0.00021 0.00459 0.02821 0.03279 1.08901 D101 1.13768 -0.00028 -0.00118 0.01608 0.01486 1.15255 D102 -1.93597 -0.00039 -0.00174 0.01329 0.01151 -1.92446 D103 -0.94290 0.00062 -0.00110 0.01977 0.01870 -0.92420 D104 2.26663 0.00051 -0.00166 0.01698 0.01535 2.28198 D105 -3.02173 -0.00012 -0.00095 0.01367 0.01272 -3.00901 D106 0.18781 -0.00023 -0.00151 0.01088 0.00937 0.19718 D107 0.00487 0.00036 0.00072 0.00231 0.00302 0.00789 D108 3.13761 -0.00004 -0.00108 -0.00460 -0.00569 3.13192 D109 -3.12084 0.00021 0.00235 0.00058 0.00294 -3.11791 D110 0.01189 -0.00019 0.00055 -0.00633 -0.00578 0.00612 D111 3.08287 0.00015 0.00027 -0.00111 -0.00084 3.08203 D112 -1.10502 0.00018 0.00085 -0.00295 -0.00211 -1.10713 D113 1.01809 0.00031 0.00145 -0.00093 0.00052 1.01861 D114 -1.06471 0.00021 0.00254 0.00234 0.00488 -1.05983 D115 1.03059 0.00024 0.00312 0.00049 0.00361 1.03419 D116 -3.12949 0.00037 0.00372 0.00251 0.00624 -3.12325 D117 1.03694 -0.00031 -0.00009 -0.00020 -0.00028 1.03666 D118 3.13223 -0.00027 0.00049 -0.00204 -0.00155 3.13068 D119 -1.02785 -0.00015 0.00109 -0.00002 0.00108 -1.02676 D120 -3.02341 -0.00029 -0.00971 0.02456 0.01485 -3.00855 D121 -0.95395 -0.00034 -0.01048 0.02540 0.01492 -0.93904 D122 1.16313 -0.00035 -0.01035 0.02521 0.01485 1.17798 D123 1.11526 -0.00016 -0.01101 0.01872 0.00771 1.12298 D124 -3.09847 -0.00020 -0.01178 0.01956 0.00778 -3.09069 D125 -0.98139 -0.00022 -0.01166 0.01937 0.00771 -0.97368 D126 -0.96863 0.00043 -0.00802 0.02244 0.01442 -0.95421 D127 1.10082 0.00039 -0.00879 0.02328 0.01449 1.11530 D128 -3.06529 0.00037 -0.00867 0.02309 0.01442 -3.05086 D129 -2.97453 0.00010 -0.00872 0.01530 0.00657 -2.96796 D130 -0.89482 0.00000 -0.00979 0.01630 0.00652 -0.88830 D131 1.23306 0.00019 -0.00781 0.01454 0.00673 1.23979 D132 -0.89391 -0.00020 -0.00958 0.01852 0.00895 -0.88496 D133 1.18580 -0.00030 -0.01065 0.01953 0.00889 1.19469 D134 -2.96951 -0.00011 -0.00867 0.01777 0.00910 -2.96040 D135 1.23001 -0.00009 -0.01021 0.01609 0.00587 1.23588 D136 -2.97347 -0.00018 -0.01128 0.01709 0.00581 -2.96765 D137 -0.84559 0.00000 -0.00929 0.01533 0.00603 -0.83956 D138 0.00699 0.00000 -0.00018 -0.00052 -0.00069 0.00630 D139 -3.11920 -0.00020 -0.00264 0.00719 0.00457 -3.11463 D140 3.13906 -0.00008 -0.00020 -0.00502 -0.00524 3.13382 D141 0.01287 -0.00028 -0.00266 0.00269 0.00002 0.01289 D142 -2.99720 -0.00053 -0.00822 0.00568 -0.00256 -2.99976 D143 -0.93422 -0.00024 -0.00877 0.00909 0.00032 -0.93390 D144 1.21094 -0.00062 -0.00899 0.00664 -0.00236 1.20858 D145 1.18987 -0.00035 -0.00931 0.00384 -0.00547 1.18441 D146 -3.03033 -0.00006 -0.00986 0.00726 -0.00259 -3.03292 D147 -0.88517 -0.00044 -0.01008 0.00480 -0.00527 -0.89044 D148 -0.92617 0.00020 -0.00833 0.00514 -0.00320 -0.92937 D149 1.13681 0.00049 -0.00888 0.00856 -0.00032 1.13649 D150 -3.00121 0.00011 -0.00910 0.00610 -0.00300 -3.00421 D151 -3.14115 0.00070 -0.00738 0.01584 0.00845 -3.13270 D152 -1.06509 0.00090 -0.00614 0.01591 0.00976 -1.05533 D153 1.05112 0.00100 -0.00567 0.01730 0.01163 1.06275 D154 -1.00018 -0.00083 -0.00566 0.00815 0.00250 -0.99768 D155 1.07587 -0.00062 -0.00441 0.00822 0.00381 1.07969 D156 -3.09110 -0.00052 -0.00394 0.00961 0.00568 -3.08542 D157 1.08846 -0.00047 -0.00710 0.01122 0.00412 1.09259 D158 -3.11867 -0.00026 -0.00585 0.01129 0.00544 -3.11323 D159 -1.00246 -0.00016 -0.00538 0.01268 0.00730 -0.99515 D160 3.13046 -0.00052 -0.00502 0.01800 0.01299 -3.13974 D161 -1.05870 -0.00079 -0.00636 0.01703 0.01066 -1.04804 D162 1.04927 -0.00042 -0.00461 0.01845 0.01384 1.06311 D163 1.00130 0.00078 -0.00533 0.02707 0.02173 1.02304 D164 3.09533 0.00051 -0.00668 0.02609 0.01941 3.11474 D165 -1.07988 0.00088 -0.00492 0.02751 0.02259 -1.05730 D166 -1.08666 -0.00002 -0.00570 0.02365 0.01796 -1.06871 D167 1.00736 -0.00029 -0.00704 0.02268 0.01563 1.02300 D168 3.11534 0.00008 -0.00529 0.02410 0.01881 3.13415 D169 0.00725 -0.00036 -0.00203 -0.00352 -0.00554 0.00170 D170 -3.12442 -0.00045 -0.00151 -0.00628 -0.00780 -3.13222 D171 -3.13137 0.00011 -0.00141 0.00376 0.00236 -3.12901 D172 0.02015 0.00002 -0.00089 0.00100 0.00011 0.02026 D173 3.13289 -0.00026 0.00144 -0.00618 -0.00474 3.12814 D174 -1.07710 -0.00027 0.00096 -0.00579 -0.00483 -1.08193 D175 1.05804 -0.00013 0.00201 -0.00581 -0.00381 1.05423 D176 1.06133 0.00002 0.00138 -0.00404 -0.00266 1.05867 D177 3.13453 0.00000 0.00090 -0.00365 -0.00275 3.13179 D178 -1.01351 0.00015 0.00195 -0.00368 -0.00172 -1.01524 D179 -1.08746 0.00019 0.00180 -0.00356 -0.00177 -1.08923 D180 0.98574 0.00018 0.00132 -0.00317 -0.00185 0.98388 D181 3.12087 0.00032 0.00237 -0.00320 -0.00083 3.12005 D182 -3.12319 0.00005 -0.00097 -0.00234 -0.00331 -3.12649 D183 -1.03831 0.00006 -0.00123 -0.00185 -0.00308 -1.04138 D184 1.08332 0.00003 -0.00077 -0.00264 -0.00342 1.07991 D185 -1.03917 -0.00001 -0.00094 -0.00259 -0.00353 -1.04270 D186 1.04570 -0.00000 -0.00120 -0.00210 -0.00330 1.04240 D187 -3.11585 -0.00003 -0.00074 -0.00290 -0.00364 -3.11949 D188 1.10004 -0.00015 -0.00080 -0.00490 -0.00570 1.09434 D189 -3.09826 -0.00014 -0.00107 -0.00440 -0.00547 -3.10373 D190 -0.97663 -0.00017 -0.00061 -0.00520 -0.00581 -0.98244 D191 3.14113 0.00019 0.00018 0.00930 0.00948 -3.13258 D192 -1.06243 0.00011 0.00018 0.00758 0.00776 -1.05467 D193 1.04742 0.00025 0.00027 0.00957 0.00984 1.05726 D194 1.06177 -0.00002 -0.00022 0.00781 0.00759 1.06936 D195 3.14139 -0.00011 -0.00022 0.00609 0.00588 -3.13592 D196 -1.03194 0.00003 -0.00013 0.00808 0.00795 -1.02399 D197 -1.07814 -0.00005 0.00010 0.00886 0.00896 -1.06919 D198 1.00148 -0.00013 0.00010 0.00714 0.00724 1.00873 D199 3.11133 0.00001 0.00019 0.00913 0.00932 3.12065 D200 0.04431 -0.00004 -0.00018 -0.00176 -0.00194 0.04237 D201 -3.09160 -0.00003 0.00014 -0.00196 -0.00182 -3.09342 D202 3.12273 0.00006 0.00034 0.00087 0.00121 3.12395 D203 -0.01317 0.00007 0.00066 0.00067 0.00133 -0.01184 D204 3.08756 0.00004 -0.00005 0.00189 0.00184 3.08940 D205 -0.04905 0.00006 0.00010 0.00286 0.00297 -0.04608 D206 0.01299 -0.00007 -0.00062 -0.00082 -0.00144 0.01155 D207 -3.12362 -0.00005 -0.00047 0.00016 -0.00032 -3.12394 D208 -3.13878 -0.00004 -0.00044 -0.00023 -0.00067 -3.13945 D209 0.00468 -0.00003 -0.00025 -0.00056 -0.00081 0.00388 D210 0.00852 -0.00003 -0.00012 -0.00043 -0.00055 0.00797 D211 -3.13120 -0.00002 0.00007 -0.00076 -0.00068 -3.13188 D212 3.14128 0.00003 -0.00011 0.00128 0.00117 -3.14074 D213 0.00445 -0.00001 -0.00023 0.00056 0.00034 0.00479 D214 0.00155 0.00003 0.00008 0.00095 0.00103 0.00259 D215 -3.13527 -0.00000 -0.00003 0.00023 0.00020 -3.13507 D216 3.13472 0.00001 0.00007 -0.00023 -0.00016 3.13456 D217 -0.00460 0.00001 0.00026 -0.00071 -0.00044 -0.00504 D218 -0.00210 -0.00003 -0.00005 -0.00095 -0.00099 -0.00309 D219 -3.14142 -0.00003 0.00015 -0.00143 -0.00128 3.14049 D220 -0.00441 0.00003 0.00018 0.00086 0.00103 -0.00337 D221 3.13226 0.00001 0.00003 -0.00011 -0.00008 3.13218 D222 3.13945 0.00003 0.00037 0.00038 0.00075 3.14020 D223 -0.00706 0.00001 0.00022 -0.00059 -0.00037 -0.00743 Item Value Threshold Converged? Maximum Force 0.005107 0.000450 NO RMS Force 0.000751 0.000300 NO Maximum Displacement 0.163438 0.001800 NO RMS Displacement 0.031106 0.001200 NO Predicted change in Energy=-3.678442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.758707 -0.682338 0.120229 2 16 0 -1.716433 0.527932 -1.545901 3 16 0 -4.476385 -0.400132 -0.004479 4 16 0 -3.724388 0.818493 1.465868 5 16 0 -1.929104 -0.071078 1.936361 6 7 0 1.744109 -0.198370 1.153947 7 7 0 0.887958 -1.666401 2.528095 8 7 0 1.626093 -0.565045 -1.330808 9 7 0 0.348185 -2.010620 -2.348598 10 7 0 1.299919 1.777903 -0.418903 11 7 0 -0.032652 3.487880 -0.106672 12 5 0 2.111122 0.432259 -0.227767 13 6 0 0.668636 -1.027469 1.340161 14 6 0 2.583799 -0.263733 2.260268 15 1 0 3.489907 0.329136 2.332661 16 6 0 2.052666 -1.169472 3.119337 17 1 0 2.400282 -1.516370 4.085783 18 6 0 0.224314 -2.896160 3.079937 19 6 0 -0.741409 -3.499465 2.055116 20 1 0 -1.150871 -4.426683 2.484624 21 1 0 -1.572460 -2.823985 1.812445 22 1 0 -0.199411 -3.751221 1.127255 23 6 0 -0.487540 -2.555086 4.398076 24 1 0 -0.850834 -3.486999 4.859525 25 1 0 0.211881 -2.075112 5.102433 26 1 0 -1.340021 -1.884689 4.222367 27 6 0 1.330874 -3.938827 3.348038 28 1 0 0.851815 -4.901657 3.580811 29 1 0 1.967143 -4.065293 2.457685 30 1 0 1.963925 -3.662883 4.204468 31 6 0 0.433888 -1.220809 -1.242340 32 6 0 2.259309 -0.902159 -2.520255 33 1 0 3.218219 -0.479996 -2.804838 34 6 0 1.469099 -1.807122 -3.156165 35 1 0 1.610901 -2.332370 -4.094215 36 6 0 -0.714813 -2.994160 -2.728578 37 6 0 -1.825630 -3.077851 -1.673532 38 1 0 -2.476898 -3.919609 -1.958190 39 1 0 -1.423113 -3.278142 -0.670703 40 1 0 -2.431663 -2.163151 -1.639192 41 6 0 -1.331858 -2.559018 -4.070367 42 1 0 -2.121225 -3.274108 -4.350642 43 1 0 -1.780264 -1.557344 -3.963783 44 1 0 -0.584608 -2.537913 -4.878730 45 6 0 -0.043096 -4.374230 -2.852327 46 1 0 -0.800920 -5.120719 -3.133448 47 1 0 0.747803 -4.382387 -3.617705 48 1 0 0.399195 -4.665151 -1.884436 49 6 0 0.483183 2.379886 0.448255 50 1 0 0.256693 2.003773 1.440715 51 6 0 1.293596 2.519869 -1.584826 52 1 0 1.890519 2.224412 -2.443839 53 6 0 0.463045 3.587676 -1.397601 54 1 0 0.178173 4.396924 -2.060601 55 6 0 -1.050255 4.415306 0.483271 56 6 0 -1.308660 4.023225 1.940144 57 1 0 -2.046520 4.724833 2.354871 58 1 0 -1.720341 3.004243 2.011824 59 1 0 -0.389302 4.090608 2.544002 60 6 0 -0.490044 5.844011 0.407836 61 1 0 -1.222280 6.534139 0.852727 62 1 0 0.455712 5.922723 0.966071 63 1 0 -0.317550 6.155434 -0.633870 64 6 0 -2.343156 4.281428 -0.337803 65 1 0 -3.098205 4.965293 0.079381 66 1 0 -2.172930 4.554761 -1.391605 67 1 0 -2.720290 3.247138 -0.291112 68 6 0 3.706814 0.696040 -0.334758 69 6 0 4.576245 -0.417877 -0.350825 70 1 0 4.143512 -1.426540 -0.331195 71 6 0 5.965730 -0.270266 -0.383960 72 1 0 6.612121 -1.152225 -0.397720 73 6 0 6.529404 1.014527 -0.397418 74 1 0 7.615283 1.137955 -0.424120 75 6 0 5.693038 2.135090 -0.371663 76 1 0 6.124144 3.140022 -0.375257 77 6 0 4.299026 1.972329 -0.338744 78 1 0 3.666274 2.865953 -0.309984 79 16 0 -3.777948 0.461025 -1.743545 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0861522 0.0722836 0.0618946 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7404.2617936518 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187279 LenP2D= 359465. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.43D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000580 -0.000983 0.004498 Ang= 0.53 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73270092. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 4117. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 4102 2803. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 4117. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 4639 971. Error on total polarization charges = 0.02437 SCF Done: E(RMN15L) = -4904.30903781 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187279 LenP2D= 359465. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000501198 0.001169057 -0.000157987 2 16 -0.002351179 0.000390977 -0.000661368 3 16 0.000835992 0.001202790 -0.004555556 4 16 0.002589102 -0.002795941 0.000375914 5 16 0.000245299 0.000718310 0.001555198 6 7 0.000272798 -0.000664438 0.000380832 7 7 -0.001077490 -0.000022207 0.000333460 8 7 -0.001237550 -0.000180219 -0.000038118 9 7 0.000583298 -0.000423710 0.000097501 10 7 0.001068980 0.000132774 0.000624126 11 7 -0.000310015 -0.000496330 -0.000029794 12 5 -0.000415162 -0.000293861 -0.000444562 13 6 0.000923134 0.000165083 0.000174019 14 6 0.000117892 0.000152955 0.000129645 15 1 0.000239382 0.000040220 -0.000159638 16 6 -0.000162367 -0.000128968 -0.000030793 17 1 0.000082850 0.000105475 0.000110992 18 6 0.000009199 -0.000352160 -0.000562767 19 6 0.000067771 0.000424221 -0.000691073 20 1 -0.000137432 -0.000021618 0.000187918 21 1 -0.000011609 -0.000267874 -0.000589578 22 1 0.000027246 0.000266609 0.000288424 23 6 0.000599404 -0.000338711 -0.000164005 24 1 -0.000120164 -0.000216828 0.000048488 25 1 -0.000024292 -0.000004347 0.000086529 26 1 -0.000379767 -0.000294521 -0.000691200 27 6 0.000037207 0.000252546 0.000251857 28 1 -0.000056965 0.000175990 0.000322681 29 1 0.000243971 -0.000188528 0.000197246 30 1 0.000188024 0.000192831 0.000006145 31 6 0.001115035 -0.000678339 0.000621809 32 6 0.000400000 0.000279359 -0.000792738 33 1 0.000007444 0.000144304 0.000049504 34 6 -0.000742168 0.000105253 0.000306046 35 1 0.000041090 -0.000169219 0.000143202 36 6 -0.000670950 0.000122773 -0.000713483 37 6 0.000787310 -0.000356154 0.000099392 38 1 -0.000241509 -0.000318665 0.000083386 39 1 0.000203853 0.000286159 0.000276022 40 1 -0.000122007 0.000015254 -0.000376938 41 6 -0.000870662 0.000621393 -0.000127327 42 1 0.000071087 0.000043235 0.000207202 43 1 0.000085330 -0.000166644 -0.000045399 44 1 0.000355244 0.000169627 0.000013670 45 6 -0.000222326 0.000476234 0.000036875 46 1 0.000023728 -0.000341670 0.000302087 47 1 0.000148888 -0.000142476 -0.000162358 48 1 -0.000014396 -0.000072080 0.000259437 49 6 -0.000621595 0.000614224 0.000082441 50 1 -0.000198654 0.000050367 -0.000006499 51 6 -0.000305671 -0.000406360 -0.000512425 52 1 0.000138715 -0.000097646 0.000161569 53 6 0.000526900 -0.000113256 0.000149410 54 1 -0.000059754 -0.000045715 -0.000159789 55 6 0.000000690 0.000239168 -0.000221495 56 6 0.000235453 0.000175428 0.000058357 57 1 -0.000165934 -0.000019995 -0.000114849 58 1 -0.000172229 -0.000088873 0.000211410 59 1 -0.000034392 0.000244793 0.000031734 60 6 0.000057210 -0.000322556 0.000150810 61 1 -0.000153234 -0.000034861 -0.000116552 62 1 0.000001199 0.000189057 0.000087060 63 1 0.000000794 -0.000041995 -0.000211421 64 6 0.000102467 0.000271654 0.000008830 65 1 -0.000201579 -0.000176960 -0.000090957 66 1 0.000245604 -0.000175029 -0.000101413 67 1 -0.000137981 -0.000110334 -0.000243266 68 6 0.000117756 0.000207543 -0.000114552 69 6 -0.000123498 0.000158665 0.000090597 70 1 -0.000010469 -0.000100520 0.000182351 71 6 -0.000003388 0.000012853 0.000009857 72 1 0.000061130 0.000040065 0.000141628 73 6 -0.000002218 0.000089652 -0.000099889 74 1 0.000134288 0.000144849 -0.000065005 75 6 0.000028723 0.000057303 -0.000035213 76 1 0.000003614 0.000120919 -0.000168589 77 6 -0.000034066 0.000049454 0.000095698 78 1 -0.000036754 0.000103969 -0.000109308 79 16 -0.002096873 0.000246219 0.004334541 ------------------------------------------------------------------- Cartesian Forces: Max 0.004555556 RMS 0.000628385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018291024 RMS 0.001840210 Search for a local minimum. Step number 21 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 19 18 20 21 DE= -1.68D-04 DEPred=-3.68D-04 R= 4.56D-01 Trust test= 4.56D-01 RLast= 2.10D-01 DXMaxT set to 1.06D-01 ITU= 0 1 -1 1 0 -1 1 -1 0 0 0 -1 1 -1 0 1 0 0 -1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00303 0.00333 0.00345 0.00393 Eigenvalues --- 0.00404 0.00426 0.00450 0.00468 0.00532 Eigenvalues --- 0.00584 0.00725 0.00824 0.01088 0.01236 Eigenvalues --- 0.01336 0.01354 0.01405 0.01521 0.01614 Eigenvalues --- 0.01658 0.01752 0.01946 0.02103 0.02147 Eigenvalues --- 0.02215 0.02245 0.02257 0.02270 0.02276 Eigenvalues --- 0.02282 0.02286 0.02468 0.02479 0.02508 Eigenvalues --- 0.02517 0.02584 0.02593 0.02599 0.02677 Eigenvalues --- 0.02867 0.03096 0.03376 0.03704 0.04530 Eigenvalues --- 0.04558 0.04659 0.04893 0.04948 0.05305 Eigenvalues --- 0.05344 0.05438 0.05463 0.05471 0.05525 Eigenvalues --- 0.05551 0.05569 0.05597 0.05612 0.05613 Eigenvalues --- 0.05640 0.05728 0.05767 0.05773 0.05809 Eigenvalues --- 0.05816 0.05846 0.05860 0.05875 0.05915 Eigenvalues --- 0.05968 0.06033 0.06088 0.06363 0.06538 Eigenvalues --- 0.07811 0.08401 0.09880 0.10785 0.12625 Eigenvalues --- 0.13435 0.14631 0.14945 0.15074 0.15251 Eigenvalues --- 0.15319 0.15475 0.15574 0.15792 0.15842 Eigenvalues --- 0.15955 0.15981 0.15993 0.15996 0.15997 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16014 0.16018 Eigenvalues --- 0.16035 0.16053 0.16091 0.16213 0.16398 Eigenvalues --- 0.16552 0.16803 0.17142 0.17924 0.18822 Eigenvalues --- 0.19711 0.21258 0.21694 0.21998 0.22003 Eigenvalues --- 0.22440 0.22867 0.22932 0.23041 0.23473 Eigenvalues --- 0.23584 0.23684 0.24327 0.24611 0.24869 Eigenvalues --- 0.24967 0.25464 0.25988 0.26343 0.27728 Eigenvalues --- 0.28404 0.29082 0.29124 0.29211 0.29750 Eigenvalues --- 0.29907 0.30032 0.30101 0.30153 0.30842 Eigenvalues --- 0.31067 0.31801 0.32402 0.32818 0.33289 Eigenvalues --- 0.33352 0.35517 0.40043 0.40918 0.42111 Eigenvalues --- 0.42607 0.44266 0.44375 0.45132 0.46635 Eigenvalues --- 0.46882 0.47997 0.48184 0.48407 0.49271 Eigenvalues --- 0.50071 0.50548 0.51009 0.51128 0.51266 Eigenvalues --- 0.51288 0.51309 0.51322 0.51330 0.51338 Eigenvalues --- 0.51341 0.51349 0.51354 0.51363 0.51377 Eigenvalues --- 0.51384 0.51392 0.51403 0.51404 0.51440 Eigenvalues --- 0.51457 0.51467 0.51473 0.51512 0.51537 Eigenvalues --- 0.51582 0.51684 0.51734 0.52964 0.53525 Eigenvalues --- 0.54620 0.56065 0.56478 0.57187 0.57587 Eigenvalues --- 0.57602 0.57620 0.57635 0.57658 0.57672 Eigenvalues --- 0.57698 0.57719 0.57734 0.57746 0.57822 Eigenvalues --- 0.58227 0.68814 0.87625 1.67608 4.65254 Eigenvalues --- 1653.62386 RFO step: Lambda=-2.90432607D-04 EMin= 2.31527399D-03 Quartic linear search produced a step of -0.34562. Iteration 1 RMS(Cart)= 0.02108021 RMS(Int)= 0.00015633 Iteration 2 RMS(Cart)= 0.00024978 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29179 -0.00363 0.00020 -0.00090 -0.00070 4.29109 R2 4.24318 -0.00386 -0.00266 0.00406 0.00140 4.24458 R3 3.60767 -0.00117 -0.00170 0.00034 -0.00136 3.60631 R4 3.56995 0.00026 -0.00249 0.00954 0.00705 3.57699 R5 3.91561 0.00103 0.00029 0.00275 0.00304 3.91865 R6 3.87853 -0.00205 0.00229 -0.00714 -0.00485 3.87368 R7 3.88923 0.00133 -0.00083 0.00214 0.00130 3.89053 R8 2.95277 0.00035 0.00002 -0.00022 -0.00020 2.95257 R9 2.59018 -0.00040 0.00054 -0.00301 -0.00247 2.58771 R10 2.62753 0.00044 0.00023 0.00009 0.00032 2.62785 R11 2.58245 -0.00141 -0.00017 -0.00046 -0.00063 2.58182 R12 2.64092 0.00019 0.00015 -0.00037 -0.00022 2.64071 R13 2.83916 -0.00122 -0.00080 -0.00028 -0.00108 2.83808 R14 2.95582 -0.00030 0.00026 -0.00101 -0.00075 2.95507 R15 2.57669 -0.00028 0.00033 -0.00043 -0.00010 2.57659 R16 2.62488 0.00018 0.00014 -0.00047 -0.00033 2.62455 R17 2.57374 -0.00041 -0.00024 0.00167 0.00143 2.57517 R18 2.63887 -0.00033 0.00043 -0.00115 -0.00072 2.63815 R19 2.82936 -0.00032 0.00033 0.00040 0.00073 2.83009 R20 2.99111 0.00026 -0.00015 -0.00006 -0.00020 2.99090 R21 2.52220 0.00122 0.00050 -0.00052 -0.00002 2.52218 R22 2.61161 0.00042 -0.00003 0.00048 0.00045 2.61205 R23 2.53652 0.00089 0.00042 -0.00063 -0.00021 2.53630 R24 2.61996 0.00030 0.00013 0.00014 0.00027 2.62023 R25 2.83060 0.00041 -0.00022 0.00066 0.00044 2.83104 R26 3.06302 0.00076 0.00015 0.00097 0.00112 3.06415 R27 2.05082 0.00019 0.00029 -0.00090 -0.00061 2.05022 R28 2.56367 0.00096 -0.00007 0.00080 0.00073 2.56440 R29 2.04858 0.00011 0.00030 -0.00101 -0.00071 2.04787 R30 2.89496 -0.00052 -0.00074 0.00094 0.00020 2.89516 R31 2.90339 -0.00033 -0.00028 0.00004 -0.00023 2.90316 R32 2.91747 0.00097 0.00056 -0.00015 0.00041 2.91789 R33 2.08030 0.00022 0.00008 -0.00016 -0.00008 2.08023 R34 2.07510 0.00054 0.00013 -0.00007 0.00006 2.07516 R35 2.08562 -0.00005 -0.00000 -0.00027 -0.00027 2.08535 R36 2.08160 0.00012 -0.00006 0.00001 -0.00005 2.08155 R37 2.08357 -0.00002 0.00009 -0.00034 -0.00025 2.08333 R38 2.07615 0.00080 -0.00002 0.00046 0.00044 2.07659 R39 2.07932 0.00023 0.00014 -0.00032 -0.00018 2.07914 R40 2.08175 0.00022 0.00001 -0.00001 -0.00001 2.08175 R41 2.07902 0.00014 -0.00005 -0.00004 -0.00009 2.07893 R42 2.05165 0.00007 0.00024 -0.00089 -0.00065 2.05100 R43 2.56876 0.00049 -0.00007 0.00016 0.00009 2.56885 R44 2.04923 0.00014 0.00036 -0.00108 -0.00072 2.04850 R45 2.89938 -0.00051 -0.00023 -0.00008 -0.00031 2.89908 R46 2.90950 -0.00065 -0.00022 -0.00012 -0.00035 2.90915 R47 2.90988 0.00031 0.00079 -0.00159 -0.00080 2.90908 R48 2.08191 0.00030 0.00007 -0.00010 -0.00003 2.08188 R49 2.07681 0.00029 -0.00047 0.00094 0.00047 2.07728 R50 2.07451 0.00036 -0.00025 0.00046 0.00021 2.07472 R51 2.08128 0.00007 -0.00001 -0.00006 -0.00007 2.08121 R52 2.08366 -0.00000 0.00037 -0.00147 -0.00111 2.08255 R53 2.08066 0.00035 -0.00021 0.00069 0.00049 2.08114 R54 2.07919 0.00045 0.00017 -0.00016 0.00001 2.07920 R55 2.07989 0.00016 0.00023 -0.00055 -0.00032 2.07957 R56 2.08476 0.00009 -0.00006 -0.00005 -0.00012 2.08465 R57 2.05080 0.00015 0.00034 -0.00108 -0.00074 2.05006 R58 2.05409 0.00014 0.00035 -0.00105 -0.00070 2.05338 R59 2.58076 -0.00024 -0.00026 0.00023 -0.00003 2.58073 R60 2.04894 0.00016 0.00036 -0.00106 -0.00070 2.04824 R61 2.89256 0.00033 0.00023 -0.00013 0.00010 2.89266 R62 2.90350 -0.00002 0.00019 -0.00048 -0.00028 2.90321 R63 2.90532 0.00023 0.00027 -0.00050 -0.00023 2.90509 R64 2.07757 0.00020 0.00011 -0.00029 -0.00017 2.07740 R65 2.08123 0.00023 0.00003 0.00019 0.00023 2.08145 R66 2.08248 0.00024 -0.00009 0.00017 0.00009 2.08257 R67 2.07902 0.00019 0.00007 -0.00019 -0.00012 2.07890 R68 2.08065 0.00019 -0.00004 0.00006 0.00002 2.08067 R69 2.08032 0.00014 -0.00001 -0.00009 -0.00010 2.08023 R70 2.08025 0.00025 -0.00002 0.00003 0.00001 2.08026 R71 2.08229 0.00030 0.00001 0.00005 0.00006 2.08235 R72 2.08227 -0.00017 0.00004 -0.00021 -0.00017 2.08211 R73 2.67046 0.00024 0.00019 -0.00024 -0.00005 2.67041 R74 2.65884 0.00034 0.00015 -0.00019 -0.00004 2.65880 R75 2.07444 0.00021 0.00023 -0.00068 -0.00045 2.07399 R76 2.64126 0.00027 0.00010 -0.00010 0.00000 2.64126 R77 2.06652 0.00015 0.00024 -0.00080 -0.00055 2.06597 R78 2.65142 0.00028 0.00024 -0.00046 -0.00022 2.65119 R79 2.06584 0.00020 0.00026 -0.00077 -0.00052 2.06533 R80 2.64280 0.00009 0.00012 -0.00027 -0.00015 2.64265 R81 2.06642 0.00021 0.00025 -0.00074 -0.00050 2.06593 R82 2.65293 0.00025 0.00017 -0.00022 -0.00005 2.65288 R83 2.06989 0.00008 0.00023 -0.00079 -0.00056 2.06933 A1 1.80132 -0.00990 0.00498 -0.00754 -0.00255 1.79877 A2 2.64752 0.00575 0.00150 -0.00030 0.00121 2.64873 A3 1.45954 0.00455 -0.00083 0.00262 0.00178 1.46132 A4 1.49279 0.00701 -0.00218 0.00492 0.00277 1.49556 A5 1.50813 -0.00123 0.00039 -0.00050 -0.00011 1.50803 A6 2.06272 -0.01829 0.00025 -0.00093 -0.00068 2.06204 A7 1.79953 0.00527 0.00035 0.00043 0.00078 1.80031 A8 1.96866 -0.01693 -0.00079 0.00230 0.00151 1.97017 A9 2.15144 -0.00020 -0.00050 0.00020 -0.00031 2.15113 A10 2.19040 0.00084 -0.00005 0.00152 0.00147 2.19187 A11 1.91486 -0.00063 -0.00023 0.00011 -0.00012 1.91474 A12 1.91269 -0.00009 0.00004 0.00012 0.00016 1.91284 A13 2.25375 -0.00241 0.00018 -0.00246 -0.00229 2.25146 A14 2.09878 0.00256 0.00081 0.00334 0.00415 2.10293 A15 2.13178 0.00027 -0.00089 0.00204 0.00114 2.13292 A16 2.23605 -0.00017 0.00127 -0.00349 -0.00221 2.23384 A17 1.91498 -0.00008 -0.00033 0.00128 0.00095 1.91593 A18 1.91210 -0.00021 -0.00039 -0.00026 -0.00065 1.91145 A19 2.25462 -0.00020 0.00139 0.00110 0.00249 2.25711 A20 2.11631 0.00042 -0.00104 -0.00077 -0.00181 2.11450 A21 2.23776 0.00108 0.00043 -0.00072 -0.00029 2.23747 A22 2.16597 -0.00078 -0.00042 0.00073 0.00030 2.16627 A23 1.87882 -0.00030 -0.00000 -0.00004 -0.00004 1.87878 A24 1.88280 -0.00004 -0.00002 0.00045 0.00042 1.88322 A25 2.22603 0.00053 0.00020 -0.00032 -0.00013 2.22589 A26 2.17129 -0.00048 -0.00025 0.00037 0.00012 2.17141 A27 1.86861 -0.00101 0.00049 -0.00103 -0.00054 1.86807 A28 1.90659 0.00105 -0.00033 0.00351 0.00319 1.90978 A29 1.93401 -0.00017 0.00040 -0.00284 -0.00244 1.93157 A30 1.87337 0.00016 -0.00268 0.00040 -0.00228 1.87109 A31 1.94173 0.00053 0.00069 0.00017 0.00086 1.94259 A32 1.93715 -0.00054 0.00129 -0.00007 0.00122 1.93837 A33 1.97194 0.00083 -0.00160 0.00293 0.00132 1.97326 A34 2.43410 -0.00212 0.00089 -0.00427 -0.00338 2.43072 A35 1.84937 0.00110 0.00018 0.00072 0.00090 1.85027 A36 2.13130 -0.00016 0.00062 -0.00216 -0.00154 2.12976 A37 1.87423 -0.00006 0.00010 0.00006 0.00016 1.87438 A38 2.27755 0.00022 -0.00073 0.00216 0.00143 2.27898 A39 1.87107 -0.00029 0.00012 -0.00103 -0.00091 1.87016 A40 2.13013 0.00018 0.00025 -0.00013 0.00012 2.13025 A41 2.28185 0.00011 -0.00033 0.00110 0.00077 2.28262 A42 1.93380 -0.00048 -0.00146 0.00002 -0.00144 1.93236 A43 1.91566 -0.00043 -0.00057 -0.00215 -0.00272 1.91295 A44 1.87547 0.00067 0.00004 0.00379 0.00382 1.87929 A45 1.94903 0.00006 -0.00031 -0.00035 -0.00066 1.94837 A46 1.87762 -0.00004 0.00163 -0.00219 -0.00056 1.87706 A47 1.91031 0.00026 0.00074 0.00109 0.00184 1.91215 A48 1.88091 -0.00001 0.00079 -0.00132 -0.00053 1.88038 A49 1.96348 0.00005 -0.00129 0.00317 0.00188 1.96536 A50 1.92055 -0.00034 -0.00113 0.00126 0.00014 1.92068 A51 1.89953 0.00012 0.00057 -0.00070 -0.00013 1.89940 A52 1.89499 0.00005 0.00053 -0.00144 -0.00091 1.89408 A53 1.90307 0.00013 0.00060 -0.00114 -0.00053 1.90254 A54 1.90117 0.00009 -0.00045 0.00151 0.00107 1.90224 A55 1.92922 0.00006 -0.00038 0.00091 0.00053 1.92975 A56 1.93666 -0.00012 -0.00015 -0.00005 -0.00020 1.93646 A57 1.88587 -0.00000 0.00039 -0.00050 -0.00011 1.88575 A58 1.90427 0.00002 0.00031 -0.00066 -0.00035 1.90392 A59 1.90578 -0.00004 0.00030 -0.00124 -0.00094 1.90484 A60 1.89194 0.00025 0.00003 -0.00007 -0.00004 1.89190 A61 1.92960 0.00005 -0.00031 0.00106 0.00075 1.93035 A62 1.95866 0.00017 -0.00064 0.00265 0.00200 1.96066 A63 1.89863 -0.00018 0.00015 -0.00099 -0.00084 1.89779 A64 1.88107 -0.00021 0.00034 -0.00139 -0.00104 1.88003 A65 1.90246 -0.00011 0.00047 -0.00141 -0.00095 1.90151 A66 2.05069 0.00025 -0.00042 -0.00295 -0.00337 2.04733 A67 2.36231 -0.00063 0.00029 0.00316 0.00345 2.36576 A68 1.85586 0.00042 0.00046 -0.00101 -0.00055 1.85530 A69 2.13261 0.00012 0.00046 -0.00091 -0.00046 2.13216 A70 1.87252 -0.00039 0.00006 -0.00111 -0.00105 1.87147 A71 2.27797 0.00027 -0.00051 0.00194 0.00143 2.27940 A72 1.86827 0.00026 0.00021 0.00099 0.00120 1.86947 A73 2.13487 -0.00030 0.00008 -0.00157 -0.00149 2.13338 A74 2.27986 0.00005 -0.00026 0.00056 0.00030 2.28016 A75 1.95555 0.00021 0.00332 -0.00321 0.00011 1.95567 A76 1.89658 -0.00039 -0.00158 0.00376 0.00217 1.89875 A77 1.87489 0.00027 -0.00123 0.00188 0.00064 1.87554 A78 1.90132 0.00011 -0.00167 0.00498 0.00330 1.90462 A79 1.89885 -0.00026 -0.00043 -0.00119 -0.00161 1.89724 A80 1.93702 0.00007 0.00169 -0.00649 -0.00480 1.93222 A81 1.86710 0.00042 -0.00116 0.00353 0.00236 1.86947 A82 1.95222 -0.00042 -0.00055 -0.00014 -0.00069 1.95153 A83 1.95599 -0.00019 0.00063 -0.00102 -0.00038 1.95561 A84 1.88918 0.00000 0.00003 -0.00032 -0.00029 1.88890 A85 1.89480 -0.00008 0.00036 -0.00115 -0.00078 1.89402 A86 1.90234 0.00028 0.00066 -0.00085 -0.00019 1.90215 A87 1.90235 -0.00025 0.00074 -0.00233 -0.00159 1.90076 A88 1.91292 0.00041 -0.00149 0.00545 0.00397 1.91689 A89 1.95332 -0.00031 0.00088 -0.00352 -0.00264 1.95068 A90 1.89965 0.00002 -0.00001 0.00056 0.00055 1.90020 A91 1.88813 0.00014 0.00004 -0.00064 -0.00060 1.88752 A92 1.90663 0.00000 -0.00016 0.00047 0.00031 1.90694 A93 1.90514 0.00007 0.00112 -0.00296 -0.00184 1.90330 A94 1.95627 -0.00024 -0.00119 0.00241 0.00121 1.95748 A95 1.91848 0.00030 -0.00128 0.00407 0.00279 1.92127 A96 1.88834 -0.00002 0.00065 -0.00207 -0.00142 1.88692 A97 1.89799 -0.00019 0.00032 -0.00124 -0.00092 1.89707 A98 1.89659 0.00007 0.00045 -0.00040 0.00005 1.89663 A99 1.91651 -0.00023 -0.00022 0.00008 -0.00013 1.91638 A100 2.17191 0.00026 0.00033 -0.00011 0.00022 2.17213 A101 2.19440 -0.00002 -0.00019 0.00010 -0.00009 2.19431 A102 2.11563 -0.00031 0.00053 -0.00188 -0.00134 2.11428 A103 1.88273 0.00038 0.00016 -0.00003 0.00013 1.88286 A104 2.28478 -0.00007 -0.00068 0.00187 0.00119 2.28597 A105 1.86378 0.00019 0.00010 -0.00045 -0.00036 1.86342 A106 2.12840 -0.00017 0.00058 -0.00160 -0.00102 2.12738 A107 2.29099 -0.00002 -0.00068 0.00204 0.00136 2.29234 A108 1.90811 -0.00008 -0.00035 0.00134 0.00100 1.90911 A109 1.88462 0.00007 0.00070 -0.00138 -0.00068 1.88393 A110 1.88289 0.00008 -0.00097 0.00177 0.00081 1.88370 A111 1.92460 -0.00005 0.00012 0.00001 0.00013 1.92473 A112 1.92201 0.00026 0.00060 -0.00120 -0.00060 1.92141 A113 1.94053 -0.00029 -0.00014 -0.00047 -0.00061 1.93992 A114 1.88481 -0.00009 0.00025 -0.00109 -0.00085 1.88396 A115 1.94126 0.00020 -0.00022 0.00105 0.00083 1.94209 A116 1.94448 0.00006 -0.00058 0.00187 0.00129 1.94576 A117 1.89128 -0.00008 0.00000 -0.00046 -0.00046 1.89082 A118 1.89039 -0.00003 0.00042 -0.00125 -0.00083 1.88956 A119 1.91002 -0.00007 0.00016 -0.00025 -0.00008 1.90994 A120 1.89734 0.00001 -0.00021 0.00034 0.00013 1.89747 A121 1.93347 -0.00012 -0.00029 0.00045 0.00016 1.93363 A122 1.94619 0.00021 -0.00030 0.00152 0.00122 1.94741 A123 1.89846 0.00002 0.00019 -0.00056 -0.00037 1.89809 A124 1.88545 -0.00012 0.00023 -0.00098 -0.00076 1.88469 A125 1.90176 0.00000 0.00041 -0.00084 -0.00043 1.90132 A126 1.89686 0.00014 0.00051 -0.00067 -0.00016 1.89669 A127 1.93824 -0.00001 -0.00060 0.00124 0.00064 1.93888 A128 1.92509 0.00028 -0.00009 0.00121 0.00112 1.92621 A129 1.89051 -0.00007 0.00051 -0.00147 -0.00096 1.88955 A130 1.90954 -0.00022 -0.00011 -0.00065 -0.00076 1.90878 A131 1.90311 -0.00014 -0.00021 0.00027 0.00006 1.90318 A132 2.06935 -0.00001 0.00024 -0.00042 -0.00018 2.06917 A133 2.16780 0.00018 -0.00031 0.00072 0.00041 2.16822 A134 2.04433 -0.00018 0.00001 -0.00037 -0.00036 2.04397 A135 2.07322 -0.00002 0.00022 -0.00057 -0.00035 2.07288 A136 2.12781 0.00003 -0.00020 0.00054 0.00035 2.12815 A137 2.08214 -0.00001 -0.00002 0.00002 -0.00000 2.08214 A138 2.09756 -0.00007 -0.00024 0.00039 0.00015 2.09772 A139 2.09015 0.00008 0.00023 -0.00038 -0.00015 2.09000 A140 2.09547 -0.00001 0.00001 -0.00002 -0.00000 2.09547 A141 2.09749 0.00007 0.00010 -0.00009 0.00000 2.09749 A142 2.08665 -0.00007 -0.00008 0.00003 -0.00005 2.08659 A143 2.09904 0.00000 -0.00001 0.00006 0.00005 2.09909 A144 2.09500 -0.00001 0.00012 -0.00029 -0.00017 2.09483 A145 2.09599 -0.00001 -0.00011 0.00023 0.00013 2.09611 A146 2.09220 0.00002 -0.00001 0.00005 0.00004 2.09224 A147 2.12138 0.00015 0.00015 -0.00007 0.00007 2.12145 A148 2.09074 0.00006 -0.00012 0.00052 0.00040 2.09114 A149 2.07105 -0.00020 -0.00002 -0.00045 -0.00048 2.07057 A150 3.26087 -0.00535 0.00415 -0.00492 -0.00077 3.26010 A151 3.06460 0.00221 0.00427 0.00018 0.00444 3.06904 D1 -0.88929 0.00015 0.01387 -0.00287 0.01099 -0.87830 D2 -2.73031 -0.00020 0.00760 0.00134 0.00895 -2.72137 D3 2.32929 -0.00206 0.00960 -0.00305 0.00655 2.33584 D4 0.31111 -0.01395 -0.01056 0.00692 -0.00363 0.30748 D5 2.97651 -0.00811 -0.00830 0.00623 -0.00207 2.97444 D6 -0.08743 -0.00270 0.00483 -0.00852 -0.00369 -0.09112 D7 2.75485 -0.00339 0.00192 -0.01126 -0.00933 2.74551 D8 -2.00322 0.00197 -0.00277 -0.00142 -0.00421 -2.00742 D9 0.83906 0.00128 -0.00568 -0.00416 -0.00985 0.82921 D10 1.12465 0.00066 0.00259 -0.00342 -0.00083 1.12382 D11 -2.31626 -0.00003 -0.00032 -0.00617 -0.00647 -2.32273 D12 1.70286 0.00428 0.00036 -0.00032 0.00004 1.70291 D13 -1.22854 0.00388 -0.00220 0.00585 0.00365 -1.22488 D14 -0.97555 -0.00067 -0.00141 0.00076 -0.00065 -0.97620 D15 2.37623 -0.00108 -0.00396 0.00693 0.00297 2.37920 D16 0.78059 -0.01550 0.00528 -0.00449 0.00079 0.78139 D17 -0.51877 -0.00029 0.00168 -0.00764 -0.00596 -0.52473 D18 1.50458 -0.00011 -0.00138 -0.00593 -0.00730 1.49728 D19 -2.63911 -0.00020 0.00029 -0.00552 -0.00523 -2.64434 D20 2.35199 -0.00034 -0.00223 0.00155 -0.00068 2.35130 D21 -1.90785 -0.00016 -0.00529 0.00326 -0.00202 -1.90987 D22 0.23165 -0.00024 -0.00362 0.00367 0.00005 0.23170 D23 -0.49701 -0.00041 -0.00265 0.00731 0.00464 -0.49237 D24 2.84525 0.00062 -0.00094 0.01017 0.00923 2.85448 D25 2.87806 -0.00056 0.00069 -0.00081 -0.00014 2.87792 D26 -0.06286 0.00046 0.00240 0.00205 0.00445 -0.05841 D27 0.26022 -0.00018 0.00262 -0.00901 -0.00640 0.25383 D28 -2.86719 -0.00033 0.00266 -0.01300 -0.01035 -2.87753 D29 -3.12128 -0.00020 -0.00089 -0.00089 -0.00178 -3.12306 D30 0.03449 -0.00035 -0.00085 -0.00488 -0.00573 0.02876 D31 -2.78766 0.00023 -0.00005 0.00381 0.00375 -2.78391 D32 0.06769 -0.00042 -0.00304 0.00150 -0.00154 0.06615 D33 0.55985 -0.00052 -0.00622 -0.00232 -0.00853 0.55132 D34 -2.86798 -0.00116 -0.00921 -0.00463 -0.01382 -2.88180 D35 -0.04778 0.00027 0.00258 -0.00447 -0.00189 -0.04967 D36 3.10951 0.00017 -0.00010 -0.00052 -0.00063 3.10889 D37 2.90915 0.00029 0.00805 0.00028 0.00834 2.91750 D38 -0.21674 0.00019 0.00536 0.00423 0.00960 -0.20713 D39 0.08309 0.00044 0.01453 0.01108 0.02561 0.10870 D40 -2.07749 0.00098 0.01630 0.01302 0.02931 -2.04818 D41 2.12978 0.00052 0.01570 0.01069 0.02639 2.15617 D42 -2.83361 -0.00003 0.00787 0.00480 0.01267 -2.82094 D43 1.28899 0.00051 0.00964 0.00674 0.01638 1.30537 D44 -0.78692 0.00005 0.00904 0.00441 0.01346 -0.77347 D45 0.71173 -0.00010 0.00002 0.00184 0.00187 0.71360 D46 -1.33358 -0.00089 0.00151 -0.00193 -0.00042 -1.33400 D47 2.82720 -0.00064 0.00124 -0.00220 -0.00096 2.82624 D48 -2.46242 0.00051 0.00264 -0.00538 -0.00273 -2.46516 D49 1.77545 -0.00028 0.00412 -0.00914 -0.00502 1.77043 D50 -0.34695 -0.00004 0.00385 -0.00942 -0.00556 -0.35251 D51 0.17014 0.00055 -0.00005 0.00061 0.00055 0.17069 D52 -3.12485 0.00073 0.00182 -0.00331 -0.00149 -3.12634 D53 -2.94425 0.00005 -0.00226 0.00673 0.00446 -2.93978 D54 0.04395 0.00023 -0.00038 0.00280 0.00242 0.04637 D55 0.01035 -0.00044 -0.00365 0.00876 0.00511 0.01546 D56 3.13931 -0.00072 -0.00224 0.00242 0.00017 3.13948 D57 3.12266 0.00012 -0.00131 0.00229 0.00098 3.12364 D58 -0.03157 -0.00017 0.00010 -0.00405 -0.00395 -0.03552 D59 2.90764 0.00019 0.00282 -0.00644 -0.00363 2.90401 D60 -0.03987 -0.00019 0.00054 -0.00052 0.00002 -0.03986 D61 -0.25347 0.00046 0.00064 -0.00181 -0.00117 -0.25464 D62 3.08220 0.00009 -0.00164 0.00411 0.00248 3.08468 D63 0.02103 0.00008 -0.00049 -0.00193 -0.00242 0.01861 D64 -3.13912 0.00003 0.00114 -0.00338 -0.00225 -3.14137 D65 -3.10286 -0.00017 0.00144 -0.00615 -0.00470 -3.10756 D66 0.02018 -0.00021 0.00307 -0.00761 -0.00453 0.01565 D67 -0.00769 -0.00022 -0.00590 -0.00630 -0.01220 -0.01989 D68 2.09408 -0.00020 -0.00697 0.00041 -0.00655 2.08753 D69 -2.09220 -0.00019 -0.00654 -0.00416 -0.01070 -2.10290 D70 3.11239 0.00008 -0.00829 -0.00119 -0.00947 3.10291 D71 -1.06903 0.00009 -0.00936 0.00553 -0.00382 -1.07285 D72 1.02788 0.00011 -0.00893 0.00096 -0.00797 1.01990 D73 0.06896 0.00068 0.01428 -0.00273 0.01156 0.08051 D74 2.08926 0.00012 0.01325 -0.00191 0.01134 2.10060 D75 -2.06866 0.00055 0.01315 -0.00149 0.01166 -2.05700 D76 -3.02925 0.00060 0.01411 -0.00150 0.01262 -3.01663 D77 -1.00895 0.00004 0.01309 -0.00069 0.01240 -0.99655 D78 1.11632 0.00046 0.01298 -0.00026 0.01272 1.12904 D79 -3.11879 -0.00021 0.00225 -0.00150 0.00075 -3.11804 D80 -0.00507 0.00001 -0.00016 0.00111 0.00095 -0.00412 D81 -0.01489 -0.00015 0.00238 -0.00255 -0.00017 -0.01506 D82 3.09882 0.00007 -0.00002 0.00006 0.00004 3.09886 D83 -0.03746 0.00016 -0.00010 0.00123 0.00113 -0.03633 D84 3.11375 0.00018 -0.00251 0.00501 0.00250 3.11625 D85 3.13990 0.00005 -0.00024 0.00226 0.00201 -3.14127 D86 0.00793 0.00007 -0.00266 0.00604 0.00338 0.01131 D87 0.01602 0.00017 -0.00119 -0.00187 -0.00306 0.01296 D88 -3.09726 -0.00006 0.00124 -0.00452 -0.00328 -3.10054 D89 3.07571 0.00031 -0.00219 0.00479 0.00260 3.07831 D90 -0.03757 0.00008 0.00024 0.00215 0.00239 -0.03518 D91 -0.01068 -0.00012 -0.00049 0.00557 0.00508 -0.00560 D92 3.12412 -0.00000 -0.00119 0.00407 0.00288 3.12700 D93 -3.07356 -0.00032 0.00044 -0.00079 -0.00035 -3.07392 D94 0.06123 -0.00019 -0.00025 -0.00229 -0.00255 0.05869 D95 0.13198 -0.00003 -0.01024 -0.00493 -0.01517 0.11682 D96 2.22618 -0.00010 -0.00987 -0.00496 -0.01484 2.21134 D97 -1.95807 -0.00036 -0.01020 -0.00530 -0.01549 -1.97357 D98 -3.10412 0.00016 -0.01137 0.00275 -0.00862 -3.11274 D99 -1.00992 0.00009 -0.01101 0.00272 -0.00829 -1.01821 D100 1.08901 -0.00016 -0.01133 0.00239 -0.00895 1.08006 D101 1.15255 -0.00074 -0.00514 0.00306 -0.00208 1.15047 D102 -1.92446 -0.00059 -0.00398 0.00430 0.00032 -1.92414 D103 -0.92420 0.00029 -0.00646 0.00610 -0.00036 -0.92456 D104 2.28198 0.00044 -0.00531 0.00734 0.00203 2.28401 D105 -3.00901 0.00010 -0.00440 0.00553 0.00113 -3.00787 D106 0.19718 0.00025 -0.00324 0.00677 0.00353 0.20071 D107 0.00789 0.00004 -0.00104 0.00561 0.00457 0.01246 D108 3.13192 0.00015 0.00197 0.00117 0.00315 3.13507 D109 -3.11791 -0.00013 -0.00101 0.00122 0.00020 -3.11771 D110 0.00612 -0.00002 0.00200 -0.00322 -0.00122 0.00489 D111 3.08203 0.00052 0.00029 0.01412 0.01441 3.09644 D112 -1.10713 0.00069 0.00073 0.01431 0.01504 -1.09209 D113 1.01861 0.00065 -0.00018 0.01592 0.01574 1.03435 D114 -1.05983 -0.00033 -0.00169 0.01112 0.00943 -1.05040 D115 1.03419 -0.00016 -0.00125 0.01130 0.01006 1.04425 D116 -3.12325 -0.00020 -0.00216 0.01292 0.01076 -3.11249 D117 1.03666 0.00000 0.00010 0.01084 0.01094 1.04759 D118 3.13068 0.00017 0.00053 0.01103 0.01156 -3.14094 D119 -1.02676 0.00013 -0.00037 0.01264 0.01227 -1.01450 D120 -3.00855 -0.00068 -0.00513 -0.00510 -0.01023 -3.01879 D121 -0.93904 -0.00059 -0.00516 -0.00425 -0.00940 -0.94844 D122 1.17798 -0.00068 -0.00513 -0.00523 -0.01036 1.16762 D123 1.12298 0.00019 -0.00267 -0.00335 -0.00602 1.11696 D124 -3.09069 0.00028 -0.00269 -0.00250 -0.00518 -3.09588 D125 -0.97368 0.00019 -0.00267 -0.00348 -0.00615 -0.97982 D126 -0.95421 0.00004 -0.00498 -0.00112 -0.00610 -0.96032 D127 1.11530 0.00013 -0.00501 -0.00026 -0.00527 1.11004 D128 -3.05086 0.00004 -0.00498 -0.00125 -0.00623 -3.05710 D129 -2.96796 -0.00004 -0.00227 -0.01074 -0.01301 -2.98097 D130 -0.88830 -0.00008 -0.00225 -0.01137 -0.01362 -0.90192 D131 1.23979 -0.00005 -0.00233 -0.01058 -0.01291 1.22688 D132 -0.88496 -0.00027 -0.00309 -0.00985 -0.01295 -0.89790 D133 1.19469 -0.00030 -0.00307 -0.01048 -0.01355 1.18114 D134 -2.96040 -0.00028 -0.00315 -0.00970 -0.01284 -2.97324 D135 1.23588 -0.00006 -0.00203 -0.01097 -0.01301 1.22288 D136 -2.96765 -0.00010 -0.00201 -0.01160 -0.01361 -2.98126 D137 -0.83956 -0.00007 -0.00208 -0.01082 -0.01290 -0.85246 D138 0.00630 0.00005 0.00024 0.00355 0.00379 0.01009 D139 -3.11463 0.00011 -0.00158 0.00520 0.00363 -3.11100 D140 3.13382 -0.00026 0.00181 -0.00354 -0.00173 3.13209 D141 0.01289 -0.00021 -0.00001 -0.00189 -0.00190 0.01099 D142 -2.99976 -0.00028 0.00088 -0.01112 -0.01024 -3.00999 D143 -0.93390 -0.00025 -0.00011 -0.00940 -0.00951 -0.94341 D144 1.20858 -0.00034 0.00082 -0.01137 -0.01055 1.19803 D145 1.18441 0.00000 0.00189 -0.01713 -0.01524 1.16917 D146 -3.03292 0.00003 0.00090 -0.01541 -0.01451 -3.04743 D147 -0.89044 -0.00006 0.00182 -0.01737 -0.01556 -0.90599 D148 -0.92937 0.00001 0.00110 -0.01152 -0.01041 -0.93978 D149 1.13649 0.00004 0.00011 -0.00980 -0.00968 1.12681 D150 -3.00421 -0.00005 0.00104 -0.01176 -0.01073 -3.01494 D151 -3.13270 -0.00011 -0.00292 -0.00209 -0.00501 -3.13771 D152 -1.05533 -0.00001 -0.00337 0.00043 -0.00295 -1.05827 D153 1.06275 0.00007 -0.00402 0.00245 -0.00157 1.06118 D154 -0.99768 -0.00003 -0.00086 -0.00061 -0.00147 -0.99915 D155 1.07969 0.00008 -0.00132 0.00191 0.00059 1.08028 D156 -3.08542 0.00016 -0.00196 0.00393 0.00197 -3.08346 D157 1.09259 -0.00024 -0.00143 -0.00288 -0.00431 1.08827 D158 -3.11323 -0.00013 -0.00188 -0.00037 -0.00225 -3.11548 D159 -0.99515 -0.00006 -0.00252 0.00165 -0.00088 -0.99603 D160 -3.13974 0.00023 -0.00449 0.01227 0.00778 -3.13196 D161 -1.04804 0.00010 -0.00369 0.00923 0.00554 -1.04249 D162 1.06311 0.00023 -0.00478 0.01313 0.00835 1.07146 D163 1.02304 -0.00004 -0.00751 0.01570 0.00819 1.03123 D164 3.11474 -0.00016 -0.00671 0.01266 0.00596 3.12070 D165 -1.05730 -0.00003 -0.00781 0.01657 0.00876 -1.04853 D166 -1.06871 -0.00005 -0.00621 0.01429 0.00808 -1.06063 D167 1.02300 -0.00018 -0.00540 0.01125 0.00585 1.02884 D168 3.13415 -0.00004 -0.00650 0.01515 0.00865 -3.14039 D169 0.00170 0.00003 0.00192 -0.00708 -0.00516 -0.00346 D170 -3.13222 -0.00011 0.00269 -0.00536 -0.00267 -3.13488 D171 -3.12901 0.00005 -0.00082 -0.00277 -0.00359 -3.13259 D172 0.02026 -0.00009 -0.00004 -0.00105 -0.00109 0.01917 D173 3.12814 -0.00009 0.00164 -0.00587 -0.00423 3.12392 D174 -1.08193 -0.00013 0.00167 -0.00650 -0.00483 -1.08676 D175 1.05423 -0.00003 0.00132 -0.00475 -0.00343 1.05080 D176 1.05867 -0.00011 0.00092 -0.00500 -0.00408 1.05459 D177 3.13179 -0.00014 0.00095 -0.00564 -0.00469 3.12710 D178 -1.01524 -0.00004 0.00060 -0.00388 -0.00329 -1.01852 D179 -1.08923 0.00012 0.00061 -0.00360 -0.00299 -1.09222 D180 0.98388 0.00009 0.00064 -0.00424 -0.00360 0.98028 D181 3.12005 0.00018 0.00029 -0.00249 -0.00220 3.11785 D182 -3.12649 0.00004 0.00114 -0.00132 -0.00018 -3.12667 D183 -1.04138 -0.00001 0.00106 -0.00152 -0.00046 -1.04184 D184 1.07991 0.00005 0.00118 -0.00124 -0.00006 1.07985 D185 -1.04270 -0.00004 0.00122 -0.00053 0.00069 -1.04201 D186 1.04240 -0.00009 0.00114 -0.00073 0.00042 1.04282 D187 -3.11949 -0.00003 0.00126 -0.00045 0.00081 -3.11868 D188 1.09434 0.00006 0.00197 -0.00236 -0.00039 1.09395 D189 -3.10373 0.00001 0.00189 -0.00256 -0.00067 -3.10441 D190 -0.98244 0.00007 0.00201 -0.00229 -0.00028 -0.98272 D191 -3.13258 0.00008 -0.00328 0.01025 0.00698 -3.12560 D192 -1.05467 0.00008 -0.00268 0.00876 0.00608 -1.04858 D193 1.05726 0.00009 -0.00340 0.01074 0.00734 1.06460 D194 1.06936 -0.00003 -0.00262 0.00825 0.00563 1.07499 D195 -3.13592 -0.00003 -0.00203 0.00676 0.00473 -3.13118 D196 -1.02399 -0.00002 -0.00275 0.00874 0.00599 -1.01800 D197 -1.06919 0.00005 -0.00310 0.00939 0.00629 -1.06289 D198 1.00873 0.00006 -0.00250 0.00790 0.00540 1.01412 D199 3.12065 0.00006 -0.00322 0.00988 0.00665 3.12731 D200 0.04237 0.00007 0.00067 0.00027 0.00094 0.04331 D201 -3.09342 0.00009 0.00063 0.00034 0.00097 -3.09245 D202 3.12395 -0.00006 -0.00042 -0.00084 -0.00126 3.12269 D203 -0.01184 -0.00005 -0.00046 -0.00077 -0.00123 -0.01307 D204 3.08940 -0.00009 -0.00064 -0.00027 -0.00090 3.08850 D205 -0.04608 -0.00007 -0.00103 0.00062 -0.00040 -0.04649 D206 0.01155 0.00006 0.00050 0.00096 0.00145 0.01300 D207 -3.12394 0.00008 0.00011 0.00185 0.00196 -3.12198 D208 -3.13945 -0.00001 0.00023 -0.00030 -0.00007 -3.13952 D209 0.00388 0.00001 0.00028 -0.00016 0.00012 0.00399 D210 0.00797 0.00001 0.00019 -0.00023 -0.00004 0.00793 D211 -3.13188 0.00002 0.00024 -0.00009 0.00015 -3.13174 D212 -3.14074 0.00001 -0.00040 0.00120 0.00080 -3.13994 D213 0.00479 0.00003 -0.00012 0.00093 0.00081 0.00560 D214 0.00259 0.00002 -0.00036 0.00134 0.00099 0.00357 D215 -3.13507 0.00004 -0.00007 0.00107 0.00100 -3.13407 D216 3.13456 -0.00004 0.00005 -0.00095 -0.00089 3.13367 D217 -0.00504 -0.00002 0.00015 -0.00074 -0.00059 -0.00563 D218 -0.00309 -0.00002 0.00034 -0.00122 -0.00088 -0.00397 D219 3.14049 0.00000 0.00044 -0.00102 -0.00058 3.13991 D220 -0.00337 -0.00003 -0.00036 -0.00022 -0.00058 -0.00395 D221 3.13218 -0.00005 0.00003 -0.00110 -0.00107 3.13111 D222 3.14020 -0.00001 -0.00026 -0.00002 -0.00028 3.13992 D223 -0.00743 -0.00003 0.00013 -0.00090 -0.00077 -0.00820 Item Value Threshold Converged? Maximum Force 0.018291 0.000450 NO RMS Force 0.001840 0.000300 NO Maximum Displacement 0.131320 0.001800 NO RMS Displacement 0.021104 0.001200 NO Predicted change in Energy=-2.140462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.757531 -0.681357 0.121771 2 16 0 -1.710889 0.525148 -1.549084 3 16 0 -4.478199 -0.383032 -0.016849 4 16 0 -3.726710 0.833272 1.452099 5 16 0 -1.935837 -0.062257 1.931034 6 7 0 1.745445 -0.205411 1.157528 7 7 0 0.874938 -1.657215 2.538970 8 7 0 1.630931 -0.579000 -1.325448 9 7 0 0.353830 -2.024394 -2.344744 10 7 0 1.306408 1.766501 -0.426652 11 7 0 -0.020631 3.482523 -0.125631 12 5 0 2.115278 0.421086 -0.225194 13 6 0 0.665910 -1.026739 1.345061 14 6 0 2.582164 -0.270211 2.266340 15 1 0 3.491718 0.317112 2.335870 16 6 0 2.039944 -1.163531 3.132070 17 1 0 2.379948 -1.504321 4.102963 18 6 0 0.188632 -2.869271 3.100616 19 6 0 -0.760047 -3.483050 2.065982 20 1 0 -1.199001 -4.389781 2.509758 21 1 0 -1.571084 -2.800357 1.779575 22 1 0 -0.197582 -3.772317 1.161709 23 6 0 -0.551012 -2.490399 4.392730 24 1 0 -0.943354 -3.406053 4.862806 25 1 0 0.137629 -2.008422 5.106079 26 1 0 -1.386479 -1.808479 4.181715 27 6 0 1.275679 -3.919458 3.416234 28 1 0 0.779000 -4.867696 3.670541 29 1 0 1.922803 -4.082903 2.539838 30 1 0 1.901444 -3.628954 4.273142 31 6 0 0.437344 -1.232394 -1.238952 32 6 0 2.266261 -0.916329 -2.513503 33 1 0 3.226591 -0.496022 -2.794714 34 6 0 1.477595 -1.823475 -3.148320 35 1 0 1.621656 -2.352302 -4.083568 36 6 0 -0.709324 -3.005912 -2.730987 37 6 0 -1.818309 -3.099044 -1.675043 38 1 0 -2.476901 -3.931774 -1.969194 39 1 0 -1.414092 -3.316697 -0.676250 40 1 0 -2.418168 -2.180859 -1.625282 41 6 0 -1.325268 -2.567623 -4.072047 42 1 0 -2.110248 -3.286050 -4.355937 43 1 0 -1.777781 -1.568306 -3.966757 44 1 0 -0.574761 -2.543497 -4.877654 45 6 0 -0.038232 -4.384856 -2.865004 46 1 0 -0.796363 -5.126208 -3.158633 47 1 0 0.755986 -4.387602 -3.626730 48 1 0 0.398240 -4.689192 -1.898668 49 6 0 0.496529 2.380089 0.438785 50 1 0 0.275874 2.016320 1.436720 51 6 0 1.293703 2.495026 -1.601247 52 1 0 1.883236 2.186425 -2.460272 53 6 0 0.469805 3.568929 -1.419683 54 1 0 0.184156 4.373202 -2.087775 55 6 0 -1.030436 4.420579 0.461486 56 6 0 -1.294496 4.035312 1.919215 57 1 0 -2.023026 4.748032 2.331233 58 1 0 -1.720405 3.022285 1.993973 59 1 0 -0.375355 4.092181 2.524568 60 6 0 -0.456689 5.843540 0.382363 61 1 0 -1.182497 6.541925 0.824738 62 1 0 0.489287 5.915106 0.941209 63 1 0 -0.280237 6.151550 -0.659641 64 6 0 -2.324149 4.297698 -0.359802 65 1 0 -3.070256 4.994835 0.051474 66 1 0 -2.150182 4.561390 -1.415481 67 1 0 -2.716234 3.269426 -0.305996 68 6 0 3.712592 0.680685 -0.327112 69 6 0 4.579178 -0.435503 -0.335009 70 1 0 4.143487 -1.442599 -0.313660 71 6 0 5.969231 -0.292080 -0.362185 72 1 0 6.613046 -1.175637 -0.369603 73 6 0 6.536504 0.990978 -0.377598 74 1 0 7.622549 1.111264 -0.400423 75 6 0 5.703175 2.113841 -0.358756 76 1 0 6.137132 3.117254 -0.363074 77 6 0 4.308594 1.955185 -0.331494 78 1 0 3.678924 2.850748 -0.307081 79 16 0 -3.775234 0.472904 -1.738335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0861305 0.0721835 0.0619306 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7403.7448981418 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187257 LenP2D= 359381. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.43D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999993 0.002395 0.001949 0.002008 Ang= 0.42 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73448112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 4081. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2998 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 4081. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3539 3361. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.02436 SCF Done: E(RMN15L) = -4904.30925010 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187257 LenP2D= 359381. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001096346 0.000494077 -0.000258736 2 16 -0.002232958 0.000239720 -0.000209291 3 16 -0.000766387 0.001087008 -0.001560935 4 16 0.001507792 -0.001105115 0.000135884 5 16 0.000469916 0.000340733 0.000769709 6 7 0.000718107 -0.000184604 0.000121105 7 7 -0.000653125 -0.000015446 0.000461123 8 7 -0.001118541 -0.000269405 -0.000268998 9 7 0.000269542 -0.000158585 0.000012733 10 7 0.000737491 0.000009802 0.000706091 11 7 -0.000478631 -0.000198453 -0.000222869 12 5 -0.000033179 -0.000009624 -0.000229983 13 6 -0.000083757 -0.000535557 0.000295726 14 6 -0.000484291 0.000053599 -0.000122733 15 1 0.000212603 0.000313444 -0.000169616 16 6 0.000406271 -0.000445559 -0.000199083 17 1 0.000067584 0.000305497 0.000247695 18 6 -0.000344168 -0.000346873 -0.000639572 19 6 0.000135893 0.000255383 -0.000447671 20 1 -0.000121574 -0.000049068 0.000295322 21 1 -0.000183540 -0.000068703 -0.000267734 22 1 0.000192332 0.000173972 0.000068656 23 6 0.000095949 -0.000336202 0.000203113 24 1 -0.000046231 -0.000149038 0.000167050 25 1 0.000128745 0.000236593 0.000038493 26 1 -0.000101636 -0.000032155 -0.000200853 27 6 -0.000013953 0.000327592 -0.000056142 28 1 -0.000114315 -0.000007752 0.000302182 29 1 0.000233789 -0.000197573 0.000069341 30 1 -0.000008044 0.000146745 -0.000015990 31 6 0.000506365 -0.000866406 0.000610406 32 6 0.000204717 0.000146126 -0.000007735 33 1 0.000228125 0.000219368 -0.000043288 34 6 -0.000532330 0.000002225 -0.000058638 35 1 0.000305024 -0.000264517 -0.000019594 36 6 -0.000675394 0.000354111 -0.000345776 37 6 0.000483142 -0.000176074 -0.000232098 38 1 -0.000032184 -0.000268751 0.000074517 39 1 0.000266396 0.000417799 0.000104832 40 1 -0.000274975 -0.000005816 -0.000569310 41 6 -0.000615930 0.000706310 -0.000048687 42 1 0.000042692 -0.000017394 0.000133819 43 1 -0.000189333 -0.000040690 -0.000267485 44 1 0.000189977 0.000095949 -0.000067151 45 6 -0.000074433 0.000454997 0.000570919 46 1 -0.000016615 -0.000344736 0.000381574 47 1 0.000177627 -0.000167731 -0.000192842 48 1 -0.000040756 -0.000005198 0.000093850 49 6 -0.000359896 0.000336644 -0.000014111 50 1 -0.000419682 0.000061411 0.000254120 51 6 -0.000384540 0.000436557 -0.000475173 52 1 0.000405638 -0.000085279 -0.000018509 53 6 0.000212098 -0.000215679 0.000697693 54 1 0.000054218 -0.000244465 -0.000355082 55 6 0.000184236 0.000257637 -0.000226182 56 6 0.000203478 0.000240835 0.000104281 57 1 -0.000243841 -0.000048502 -0.000141769 58 1 0.000034902 -0.000065824 0.000219923 59 1 -0.000012577 0.000206491 -0.000064955 60 6 -0.000070299 -0.000135958 -0.000029696 61 1 -0.000225669 -0.000025333 -0.000125817 62 1 0.000005227 0.000188391 0.000123267 63 1 0.000132396 -0.000144216 -0.000110113 64 6 0.000134661 0.000122910 -0.000097550 65 1 -0.000227084 -0.000123506 -0.000051152 66 1 0.000196964 -0.000142060 -0.000057652 67 1 -0.000034335 -0.000091096 -0.000093050 68 6 0.000031589 0.000111669 -0.000177591 69 6 -0.000059857 0.000099124 0.000033064 70 1 0.000014433 -0.000185784 0.000327172 71 6 -0.000134750 -0.000090139 -0.000090191 72 1 0.000185344 0.000067850 0.000288845 73 6 -0.000069335 0.000011519 -0.000105981 74 1 0.000227957 0.000305512 -0.000086352 75 6 0.000019111 0.000014436 0.000057365 76 1 -0.000004027 0.000193917 -0.000332729 77 6 0.000048715 -0.000024157 0.000177300 78 1 -0.000199057 -0.000136091 -0.000303587 79 16 0.000913829 -0.001010838 0.001532877 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232958 RMS 0.000391019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005116472 RMS 0.000555468 Search for a local minimum. Step number 22 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 19 18 20 21 22 DE= -2.12D-04 DEPred=-2.14D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 1.7838D-01 3.4482D-01 Trust test= 9.92D-01 RLast= 1.15D-01 DXMaxT set to 1.78D-01 ITU= 1 0 1 -1 1 0 -1 1 -1 0 0 0 -1 1 -1 0 1 0 0 -1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00306 0.00333 0.00341 0.00393 Eigenvalues --- 0.00398 0.00424 0.00452 0.00464 0.00524 Eigenvalues --- 0.00586 0.00713 0.00790 0.01011 0.01255 Eigenvalues --- 0.01294 0.01348 0.01401 0.01519 0.01600 Eigenvalues --- 0.01665 0.01746 0.01913 0.02144 0.02158 Eigenvalues --- 0.02215 0.02245 0.02253 0.02274 0.02281 Eigenvalues --- 0.02284 0.02296 0.02478 0.02495 0.02511 Eigenvalues --- 0.02524 0.02583 0.02593 0.02600 0.02685 Eigenvalues --- 0.02936 0.03104 0.03368 0.03900 0.04529 Eigenvalues --- 0.04599 0.04684 0.04910 0.05112 0.05317 Eigenvalues --- 0.05338 0.05428 0.05455 0.05479 0.05507 Eigenvalues --- 0.05540 0.05556 0.05602 0.05611 0.05615 Eigenvalues --- 0.05641 0.05723 0.05755 0.05771 0.05805 Eigenvalues --- 0.05816 0.05846 0.05852 0.05871 0.05925 Eigenvalues --- 0.05960 0.06035 0.06118 0.06340 0.06541 Eigenvalues --- 0.07896 0.08359 0.10518 0.12367 0.12615 Eigenvalues --- 0.13125 0.14588 0.14932 0.15071 0.15298 Eigenvalues --- 0.15347 0.15544 0.15599 0.15821 0.15845 Eigenvalues --- 0.15954 0.15988 0.15994 0.15995 0.15997 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16006 0.16011 0.16013 0.16030 Eigenvalues --- 0.16051 0.16054 0.16130 0.16218 0.16467 Eigenvalues --- 0.16549 0.16826 0.17119 0.17979 0.18751 Eigenvalues --- 0.19684 0.21337 0.21739 0.22001 0.22010 Eigenvalues --- 0.22632 0.22871 0.22896 0.23207 0.23483 Eigenvalues --- 0.23569 0.23683 0.24314 0.24613 0.24952 Eigenvalues --- 0.25127 0.25546 0.25987 0.26358 0.27756 Eigenvalues --- 0.28513 0.29106 0.29125 0.29237 0.29745 Eigenvalues --- 0.29900 0.30031 0.30104 0.30195 0.30959 Eigenvalues --- 0.31068 0.31739 0.32279 0.32913 0.33339 Eigenvalues --- 0.33467 0.36419 0.40407 0.41009 0.42112 Eigenvalues --- 0.42687 0.44269 0.44375 0.46416 0.46692 Eigenvalues --- 0.46878 0.47997 0.48243 0.48576 0.49331 Eigenvalues --- 0.49909 0.50959 0.51010 0.51062 0.51270 Eigenvalues --- 0.51284 0.51310 0.51321 0.51326 0.51339 Eigenvalues --- 0.51341 0.51352 0.51359 0.51377 0.51382 Eigenvalues --- 0.51385 0.51396 0.51402 0.51407 0.51446 Eigenvalues --- 0.51466 0.51471 0.51473 0.51525 0.51540 Eigenvalues --- 0.51577 0.51667 0.51743 0.53456 0.54218 Eigenvalues --- 0.54766 0.56069 0.56494 0.57185 0.57588 Eigenvalues --- 0.57605 0.57620 0.57635 0.57659 0.57672 Eigenvalues --- 0.57698 0.57726 0.57735 0.57746 0.57822 Eigenvalues --- 0.58377 0.67756 0.92096 1.64625 4.50537 Eigenvalues --- 1646.86909 RFO step: Lambda=-2.04073862D-04 EMin= 2.35834762D-03 Quartic linear search produced a step of 0.00536. Iteration 1 RMS(Cart)= 0.02088167 RMS(Int)= 0.00014525 Iteration 2 RMS(Cart)= 0.00023346 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29109 -0.00062 -0.00000 0.00274 0.00274 4.29383 R2 4.24458 -0.00117 0.00001 -0.00006 -0.00005 4.24453 R3 3.60631 -0.00049 -0.00001 -0.00238 -0.00240 3.60392 R4 3.57699 -0.00085 0.00004 0.00023 0.00028 3.57727 R5 3.91865 0.00033 0.00002 0.00151 0.00152 3.92017 R6 3.87368 -0.00173 -0.00003 -0.00249 -0.00252 3.87116 R7 3.89053 0.00030 0.00001 0.00298 0.00299 3.89352 R8 2.95257 0.00024 -0.00000 -0.00030 -0.00030 2.95226 R9 2.58771 0.00053 -0.00001 -0.00126 -0.00128 2.58643 R10 2.62785 0.00024 0.00000 0.00049 0.00050 2.62835 R11 2.58182 -0.00011 -0.00000 -0.00045 -0.00045 2.58137 R12 2.64071 0.00015 -0.00000 -0.00000 -0.00001 2.64070 R13 2.83808 -0.00038 -0.00001 -0.00120 -0.00121 2.83687 R14 2.95507 0.00029 -0.00000 -0.00081 -0.00081 2.95425 R15 2.57659 -0.00027 -0.00000 -0.00053 -0.00052 2.57606 R16 2.62455 0.00054 -0.00000 0.00072 0.00072 2.62527 R17 2.57517 -0.00150 0.00001 -0.00096 -0.00095 2.57423 R18 2.63815 -0.00009 -0.00000 -0.00069 -0.00070 2.63745 R19 2.83009 -0.00096 0.00000 -0.00165 -0.00165 2.82844 R20 2.99090 -0.00004 -0.00000 0.00017 0.00017 2.99108 R21 2.52218 0.00110 -0.00000 0.00093 0.00093 2.52311 R22 2.61205 0.00017 0.00000 0.00063 0.00064 2.61269 R23 2.53630 0.00079 -0.00000 0.00039 0.00039 2.53669 R24 2.62023 0.00017 0.00000 0.00030 0.00030 2.62053 R25 2.83104 0.00013 0.00000 0.00024 0.00025 2.83128 R26 3.06415 0.00035 0.00001 0.00100 0.00101 3.06516 R27 2.05022 0.00041 -0.00000 -0.00003 -0.00003 2.05019 R28 2.56440 0.00029 0.00000 0.00060 0.00061 2.56501 R29 2.04787 0.00035 -0.00000 -0.00005 -0.00005 2.04782 R30 2.89516 -0.00035 0.00000 0.00005 0.00005 2.89521 R31 2.90316 -0.00011 -0.00000 -0.00040 -0.00040 2.90276 R32 2.91789 0.00039 0.00000 -0.00006 -0.00006 2.91783 R33 2.08023 0.00032 -0.00000 0.00036 0.00036 2.08058 R34 2.07516 0.00030 0.00000 0.00029 0.00029 2.07544 R35 2.08535 0.00016 -0.00000 0.00045 0.00045 2.08580 R36 2.08155 0.00020 -0.00000 0.00030 0.00030 2.08186 R37 2.08333 0.00020 -0.00000 0.00009 0.00008 2.08341 R38 2.07659 0.00020 0.00000 0.00043 0.00044 2.07703 R39 2.07914 0.00030 -0.00000 0.00016 0.00016 2.07930 R40 2.08175 0.00023 -0.00000 0.00028 0.00028 2.08203 R41 2.07893 0.00014 -0.00000 0.00044 0.00044 2.07937 R42 2.05100 0.00030 -0.00000 -0.00014 -0.00015 2.05086 R43 2.56885 0.00060 0.00000 0.00062 0.00061 2.56946 R44 2.04850 0.00039 -0.00000 -0.00004 -0.00004 2.04846 R45 2.89908 -0.00060 -0.00000 -0.00124 -0.00124 2.89783 R46 2.90915 -0.00060 -0.00000 -0.00133 -0.00133 2.90782 R47 2.90908 0.00070 -0.00000 0.00004 0.00004 2.90912 R48 2.08188 0.00026 -0.00000 0.00036 0.00036 2.08224 R49 2.07728 0.00029 0.00000 0.00094 0.00094 2.07822 R50 2.07472 0.00060 0.00000 0.00049 0.00049 2.07521 R51 2.08121 0.00008 -0.00000 0.00009 0.00009 2.08130 R52 2.08255 0.00033 -0.00001 -0.00010 -0.00011 2.08244 R53 2.08114 0.00021 0.00000 0.00047 0.00048 2.08162 R54 2.07920 0.00050 0.00000 0.00055 0.00055 2.07975 R55 2.07957 0.00020 -0.00000 0.00020 0.00020 2.07977 R56 2.08465 0.00006 -0.00000 0.00014 0.00014 2.08479 R57 2.05006 0.00047 -0.00000 -0.00014 -0.00014 2.04992 R58 2.05338 0.00041 -0.00000 -0.00014 -0.00015 2.05323 R59 2.58073 -0.00024 -0.00000 -0.00034 -0.00034 2.58039 R60 2.04824 0.00043 -0.00000 -0.00016 -0.00016 2.04808 R61 2.89266 0.00021 0.00000 0.00011 0.00011 2.89277 R62 2.90321 0.00007 -0.00000 -0.00012 -0.00012 2.90309 R63 2.90509 0.00025 -0.00000 0.00018 0.00018 2.90527 R64 2.07740 0.00029 -0.00000 0.00023 0.00023 2.07763 R65 2.08145 0.00022 0.00000 0.00052 0.00052 2.08198 R66 2.08257 0.00019 0.00000 0.00031 0.00031 2.08288 R67 2.07890 0.00026 -0.00000 0.00023 0.00023 2.07912 R68 2.08067 0.00020 0.00000 0.00027 0.00027 2.08094 R69 2.08023 0.00022 -0.00000 0.00018 0.00018 2.08040 R70 2.08026 0.00024 0.00000 0.00032 0.00032 2.08059 R71 2.08235 0.00023 0.00000 0.00036 0.00036 2.08271 R72 2.08211 -0.00004 -0.00000 0.00002 0.00002 2.08213 R73 2.67041 0.00024 -0.00000 0.00017 0.00017 2.67058 R74 2.65880 0.00025 -0.00000 0.00011 0.00011 2.65891 R75 2.07399 0.00038 -0.00000 0.00006 0.00005 2.07404 R76 2.64126 0.00028 0.00000 0.00030 0.00030 2.64156 R77 2.06597 0.00035 -0.00000 -0.00007 -0.00007 2.06590 R78 2.65119 0.00045 -0.00000 0.00022 0.00022 2.65142 R79 2.06533 0.00039 -0.00000 0.00000 -0.00000 2.06533 R80 2.64265 0.00019 -0.00000 0.00012 0.00012 2.64277 R81 2.06593 0.00038 -0.00000 0.00001 0.00001 2.06594 R82 2.65288 0.00028 -0.00000 0.00019 0.00019 2.65307 R83 2.06933 0.00038 -0.00000 0.00003 0.00003 2.06936 A1 1.79877 -0.00163 -0.00001 -0.00912 -0.00914 1.78963 A2 2.64873 0.00249 0.00001 -0.00001 -0.00006 2.64868 A3 1.46132 0.00127 0.00001 0.00644 0.00645 1.46778 A4 1.49556 0.00027 0.00001 -0.00103 -0.00103 1.49453 A5 1.50803 -0.00013 -0.00000 0.00120 0.00120 1.50923 A6 2.06204 -0.00246 -0.00000 -0.00569 -0.00569 2.05635 A7 1.80031 0.00300 0.00000 -0.00114 -0.00114 1.79917 A8 1.97017 -0.00219 0.00001 -0.00182 -0.00181 1.96835 A9 2.15113 0.00004 -0.00000 0.00011 0.00010 2.15123 A10 2.19187 0.00021 0.00001 0.00137 0.00137 2.19325 A11 1.91474 -0.00024 -0.00000 -0.00008 -0.00009 1.91465 A12 1.91284 -0.00012 0.00000 -0.00011 -0.00012 1.91272 A13 2.25146 -0.00085 -0.00001 -0.00276 -0.00277 2.24869 A14 2.10293 0.00095 0.00002 0.00194 0.00195 2.10488 A15 2.13292 0.00011 0.00001 0.00092 0.00092 2.13384 A16 2.23384 0.00035 -0.00001 -0.00107 -0.00110 2.23274 A17 1.91593 -0.00044 0.00001 -0.00008 -0.00008 1.91585 A18 1.91145 0.00022 -0.00000 0.00023 0.00023 1.91168 A19 2.25711 -0.00208 0.00001 -0.00233 -0.00233 2.25478 A20 2.11450 0.00187 -0.00001 0.00220 0.00218 2.11668 A21 2.23747 0.00086 -0.00000 0.00111 0.00111 2.23858 A22 2.16627 -0.00068 0.00000 -0.00093 -0.00093 2.16534 A23 1.87878 -0.00018 -0.00000 -0.00017 -0.00018 1.87860 A24 1.88322 -0.00010 0.00000 0.00023 0.00023 1.88345 A25 2.22589 0.00045 -0.00000 0.00026 0.00026 2.22615 A26 2.17141 -0.00034 0.00000 -0.00056 -0.00056 2.17085 A27 1.86807 -0.00042 -0.00000 -0.00081 -0.00081 1.86726 A28 1.90978 0.00034 0.00002 0.00243 0.00244 1.91223 A29 1.93157 0.00012 -0.00001 -0.00131 -0.00132 1.93025 A30 1.87109 0.00015 -0.00001 -0.00142 -0.00143 1.86966 A31 1.94259 0.00042 0.00000 0.00245 0.00245 1.94504 A32 1.93837 -0.00060 0.00001 -0.00128 -0.00127 1.93710 A33 1.97326 0.00025 0.00001 0.00194 0.00193 1.97519 A34 2.43072 -0.00050 -0.00002 -0.00349 -0.00350 2.42722 A35 1.85027 0.00025 0.00000 0.00091 0.00091 1.85118 A36 2.12976 0.00000 -0.00001 -0.00146 -0.00147 2.12829 A37 1.87438 -0.00003 0.00000 -0.00025 -0.00025 1.87413 A38 2.27898 0.00003 0.00001 0.00168 0.00168 2.28067 A39 1.87016 0.00016 -0.00000 0.00001 -0.00001 1.87015 A40 2.13025 0.00001 0.00000 -0.00098 -0.00098 2.12928 A41 2.28262 -0.00017 0.00000 0.00099 0.00100 2.28362 A42 1.93236 -0.00038 -0.00001 -0.00017 -0.00018 1.93218 A43 1.91295 0.00021 -0.00001 0.00058 0.00056 1.91351 A44 1.87929 0.00015 0.00002 -0.00018 -0.00016 1.87914 A45 1.94837 0.00005 -0.00000 -0.00048 -0.00048 1.94789 A46 1.87706 0.00017 -0.00000 0.00032 0.00032 1.87738 A47 1.91215 -0.00020 0.00001 -0.00007 -0.00006 1.91208 A48 1.88038 0.00001 -0.00000 -0.00094 -0.00094 1.87944 A49 1.96536 -0.00013 0.00001 0.00058 0.00059 1.96595 A50 1.92068 -0.00024 0.00000 0.00074 0.00074 1.92142 A51 1.89940 0.00008 -0.00000 -0.00020 -0.00020 1.89920 A52 1.89408 0.00008 -0.00000 -0.00079 -0.00079 1.89328 A53 1.90254 0.00020 -0.00000 0.00053 0.00053 1.90306 A54 1.90224 -0.00002 0.00001 0.00064 0.00065 1.90289 A55 1.92975 -0.00023 0.00000 -0.00050 -0.00050 1.92925 A56 1.93646 0.00006 -0.00000 0.00029 0.00029 1.93675 A57 1.88575 0.00010 -0.00000 -0.00032 -0.00032 1.88543 A58 1.90392 0.00001 -0.00000 0.00006 0.00006 1.90398 A59 1.90484 0.00008 -0.00001 -0.00017 -0.00018 1.90466 A60 1.89190 0.00006 -0.00000 0.00013 0.00013 1.89203 A61 1.93035 -0.00003 0.00000 0.00062 0.00063 1.93098 A62 1.96066 0.00001 0.00001 0.00065 0.00066 1.96133 A63 1.89779 -0.00005 -0.00000 -0.00075 -0.00076 1.89703 A64 1.88003 -0.00006 -0.00001 -0.00066 -0.00067 1.87936 A65 1.90151 0.00005 -0.00001 -0.00007 -0.00008 1.90143 A66 2.04733 0.00047 -0.00002 -0.00129 -0.00132 2.04601 A67 2.36576 -0.00113 0.00002 -0.00063 -0.00064 2.36512 A68 1.85530 0.00068 -0.00000 0.00033 0.00032 1.85563 A69 2.13216 0.00013 -0.00000 -0.00082 -0.00082 2.13133 A70 1.87147 -0.00021 -0.00001 -0.00061 -0.00061 1.87086 A71 2.27940 0.00008 0.00001 0.00138 0.00139 2.28079 A72 1.86947 -0.00023 0.00001 0.00010 0.00010 1.86957 A73 2.13338 0.00010 -0.00001 -0.00147 -0.00148 2.13190 A74 2.28016 0.00013 0.00000 0.00129 0.00129 2.28144 A75 1.95567 -0.00024 0.00000 -0.00105 -0.00105 1.95461 A76 1.89875 -0.00040 0.00001 -0.00060 -0.00058 1.89817 A77 1.87554 0.00047 0.00000 0.00195 0.00195 1.87749 A78 1.90462 0.00006 0.00002 0.00059 0.00060 1.90522 A79 1.89724 -0.00012 -0.00001 -0.00026 -0.00027 1.89696 A80 1.93222 0.00024 -0.00003 -0.00063 -0.00065 1.93157 A81 1.86947 0.00018 0.00001 0.00186 0.00187 1.87133 A82 1.95153 -0.00059 -0.00000 -0.00158 -0.00158 1.94995 A83 1.95561 -0.00013 -0.00000 -0.00067 -0.00068 1.95493 A84 1.88890 0.00021 -0.00000 0.00016 0.00016 1.88906 A85 1.89402 0.00005 -0.00000 -0.00031 -0.00032 1.89370 A86 1.90215 0.00030 -0.00000 0.00061 0.00061 1.90276 A87 1.90076 -0.00011 -0.00001 -0.00144 -0.00145 1.89931 A88 1.91689 0.00007 0.00002 0.00252 0.00254 1.91943 A89 1.95068 -0.00010 -0.00001 -0.00125 -0.00126 1.94942 A90 1.90020 0.00005 0.00000 0.00035 0.00036 1.90056 A91 1.88752 0.00007 -0.00000 -0.00066 -0.00067 1.88686 A92 1.90694 0.00001 0.00000 0.00046 0.00046 1.90740 A93 1.90330 0.00016 -0.00001 -0.00032 -0.00033 1.90297 A94 1.95748 -0.00024 0.00001 -0.00037 -0.00036 1.95712 A95 1.92127 0.00008 0.00001 0.00208 0.00210 1.92337 A96 1.88692 -0.00001 -0.00001 -0.00091 -0.00092 1.88601 A97 1.89707 -0.00012 -0.00000 -0.00114 -0.00115 1.89593 A98 1.89663 0.00013 0.00000 0.00056 0.00056 1.89719 A99 1.91638 -0.00025 -0.00000 -0.00031 -0.00031 1.91607 A100 2.17213 0.00025 0.00000 0.00061 0.00061 2.17274 A101 2.19431 -0.00000 -0.00000 -0.00033 -0.00033 2.19398 A102 2.11428 -0.00011 -0.00001 -0.00140 -0.00141 2.11287 A103 1.88286 0.00026 0.00000 0.00025 0.00024 1.88311 A104 2.28597 -0.00015 0.00001 0.00120 0.00121 2.28718 A105 1.86342 0.00027 -0.00000 0.00004 0.00003 1.86345 A106 2.12738 -0.00009 -0.00001 -0.00118 -0.00119 2.12619 A107 2.29234 -0.00017 0.00001 0.00117 0.00118 2.29352 A108 1.90911 -0.00016 0.00001 -0.00003 -0.00003 1.90908 A109 1.88393 0.00020 -0.00000 0.00062 0.00061 1.88455 A110 1.88370 -0.00004 0.00000 0.00050 0.00050 1.88420 A111 1.92473 -0.00008 0.00000 -0.00006 -0.00006 1.92466 A112 1.92141 0.00031 -0.00000 0.00018 0.00017 1.92158 A113 1.93992 -0.00024 -0.00000 -0.00116 -0.00117 1.93876 A114 1.88396 -0.00003 -0.00000 -0.00083 -0.00084 1.88312 A115 1.94209 0.00001 0.00000 0.00046 0.00046 1.94255 A116 1.94576 -0.00003 0.00001 0.00107 0.00108 1.94684 A117 1.89082 0.00003 -0.00000 -0.00015 -0.00015 1.89067 A118 1.88956 -0.00001 -0.00000 -0.00092 -0.00092 1.88864 A119 1.90994 0.00002 -0.00000 0.00028 0.00027 1.91021 A120 1.89747 0.00005 0.00000 0.00025 0.00025 1.89772 A121 1.93363 -0.00014 0.00000 -0.00007 -0.00007 1.93355 A122 1.94741 -0.00005 0.00001 0.00094 0.00095 1.94836 A123 1.89809 0.00003 -0.00000 -0.00038 -0.00038 1.89771 A124 1.88469 0.00000 -0.00000 -0.00090 -0.00090 1.88379 A125 1.90132 0.00010 -0.00000 0.00011 0.00010 1.90143 A126 1.89669 0.00010 -0.00000 -0.00019 -0.00019 1.89651 A127 1.93888 0.00001 0.00000 0.00042 0.00042 1.93930 A128 1.92621 0.00014 0.00001 0.00146 0.00146 1.92767 A129 1.88955 -0.00002 -0.00001 -0.00068 -0.00069 1.88886 A130 1.90878 -0.00013 -0.00000 -0.00072 -0.00072 1.90806 A131 1.90318 -0.00011 0.00000 -0.00035 -0.00035 1.90282 A132 2.06917 0.00025 -0.00000 0.00030 0.00030 2.06946 A133 2.16822 -0.00028 0.00000 -0.00056 -0.00057 2.16765 A134 2.04397 0.00003 -0.00000 -0.00003 -0.00004 2.04393 A135 2.07288 0.00007 -0.00000 -0.00009 -0.00009 2.07278 A136 2.12815 -0.00012 0.00000 -0.00011 -0.00011 2.12805 A137 2.08214 0.00005 -0.00000 0.00020 0.00020 2.08234 A138 2.09772 -0.00010 0.00000 -0.00009 -0.00009 2.09762 A139 2.09000 0.00010 -0.00000 0.00010 0.00010 2.09010 A140 2.09547 -0.00000 -0.00000 -0.00000 -0.00000 2.09546 A141 2.09749 0.00006 0.00000 0.00011 0.00012 2.09761 A142 2.08659 -0.00005 -0.00000 -0.00003 -0.00003 2.08656 A143 2.09909 -0.00002 0.00000 -0.00008 -0.00008 2.09901 A144 2.09483 0.00003 -0.00000 -0.00005 -0.00005 2.09477 A145 2.09611 -0.00007 0.00000 -0.00009 -0.00009 2.09603 A146 2.09224 0.00003 0.00000 0.00014 0.00014 2.09238 A147 2.12145 0.00010 0.00000 0.00016 0.00016 2.12161 A148 2.09114 -0.00006 0.00000 0.00006 0.00007 2.09121 A149 2.07057 -0.00005 -0.00000 -0.00022 -0.00023 2.07035 A150 3.26010 -0.00036 -0.00000 -0.00268 -0.00268 3.25741 A151 3.06904 -0.00043 0.00002 -0.00484 -0.00481 3.06423 D1 -0.87830 -0.00261 0.00006 -0.03418 -0.03411 -0.91242 D2 -2.72137 -0.00186 0.00005 -0.01363 -0.01359 -2.73496 D3 2.33584 -0.00218 0.00004 -0.02934 -0.02930 2.30654 D4 0.30748 -0.00512 -0.00002 0.02580 0.02576 0.33323 D5 2.97444 -0.00283 -0.00001 0.02281 0.02282 2.99726 D6 -0.09112 -0.00094 -0.00002 -0.02078 -0.02081 -0.11193 D7 2.74551 -0.00090 -0.00005 -0.02367 -0.02372 2.72179 D8 -2.00742 0.00063 -0.00002 0.00125 0.00123 -2.00619 D9 0.82921 0.00067 -0.00005 -0.00163 -0.00168 0.82753 D10 1.12382 -0.00024 -0.00000 -0.00391 -0.00391 1.11991 D11 -2.32273 -0.00020 -0.00003 -0.00679 -0.00682 -2.32955 D12 1.70291 0.00218 0.00000 -0.00270 -0.00269 1.70022 D13 -1.22488 0.00195 0.00002 0.00866 0.00868 -1.21620 D14 -0.97620 -0.00007 -0.00000 0.00009 0.00008 -0.97612 D15 2.37920 -0.00029 0.00002 0.01144 0.01145 2.39065 D16 0.78139 -0.00293 0.00000 -0.01129 -0.01128 0.77010 D17 -0.52473 0.00014 -0.00003 -0.00605 -0.00608 -0.53081 D18 1.49728 0.00026 -0.00004 -0.00691 -0.00695 1.49032 D19 -2.64434 -0.00018 -0.00003 -0.00775 -0.00778 -2.65212 D20 2.35130 0.00019 -0.00000 0.00114 0.00114 2.35244 D21 -1.90987 0.00032 -0.00001 0.00027 0.00026 -1.90961 D22 0.23170 -0.00012 0.00000 -0.00057 -0.00057 0.23113 D23 -0.49237 0.00016 0.00002 0.00768 0.00770 -0.48467 D24 2.85448 0.00027 0.00005 0.01049 0.01054 2.86502 D25 2.87792 0.00006 -0.00000 0.00130 0.00130 2.87922 D26 -0.05841 0.00017 0.00002 0.00411 0.00413 -0.05428 D27 0.25383 -0.00015 -0.00003 -0.00873 -0.00876 0.24507 D28 -2.87753 -0.00010 -0.00006 -0.00589 -0.00595 -2.88348 D29 -3.12306 -0.00008 -0.00001 -0.00237 -0.00238 -3.12544 D30 0.02876 -0.00002 -0.00003 0.00047 0.00043 0.02920 D31 -2.78391 -0.00032 0.00002 -0.00453 -0.00451 -2.78843 D32 0.06615 -0.00027 -0.00001 -0.00711 -0.00712 0.05903 D33 0.55132 -0.00039 -0.00005 0.00080 0.00075 0.55206 D34 -2.88180 -0.00034 -0.00007 -0.00178 -0.00186 -2.88367 D35 -0.04967 0.00027 -0.00001 0.00756 0.00755 -0.04212 D36 3.10889 0.00019 -0.00000 0.00673 0.00673 3.11562 D37 2.91750 0.00011 0.00004 0.00218 0.00221 2.91971 D38 -0.20713 0.00004 0.00005 0.00134 0.00139 -0.20574 D39 0.10870 -0.00005 0.00014 -0.00416 -0.00402 0.10468 D40 -2.04818 -0.00000 0.00016 -0.00383 -0.00368 -2.05185 D41 2.15617 0.00003 0.00014 -0.00397 -0.00383 2.15235 D42 -2.82094 0.00000 0.00007 0.00195 0.00202 -2.81892 D43 1.30537 0.00005 0.00009 0.00227 0.00236 1.30773 D44 -0.77347 0.00008 0.00007 0.00214 0.00221 -0.77126 D45 0.71360 -0.00026 0.00001 0.00058 0.00059 0.71418 D46 -1.33400 -0.00053 -0.00000 -0.00112 -0.00112 -1.33512 D47 2.82624 -0.00014 -0.00001 -0.00010 -0.00010 2.82613 D48 -2.46516 0.00002 -0.00001 -0.00848 -0.00850 -2.47365 D49 1.77043 -0.00025 -0.00003 -0.01018 -0.01020 1.76023 D50 -0.35251 0.00014 -0.00003 -0.00916 -0.00919 -0.36170 D51 0.17069 0.00015 0.00000 0.00123 0.00123 0.17192 D52 -3.12634 0.00010 -0.00001 -0.00708 -0.00709 -3.13343 D53 -2.93978 -0.00009 0.00002 0.00884 0.00887 -2.93091 D54 0.04637 -0.00014 0.00001 0.00053 0.00054 0.04691 D55 0.01546 -0.00012 0.00003 0.01126 0.01128 0.02675 D56 3.13948 -0.00006 0.00000 0.00901 0.00901 -3.13470 D57 3.12364 0.00014 0.00001 0.00314 0.00315 3.12679 D58 -0.03552 0.00020 -0.00002 0.00089 0.00087 -0.03466 D59 2.90401 0.00025 -0.00002 -0.01236 -0.01238 2.89164 D60 -0.03986 0.00004 0.00000 -0.00172 -0.00172 -0.04158 D61 -0.25464 0.00056 -0.00001 -0.00589 -0.00590 -0.26054 D62 3.08468 0.00034 0.00001 0.00475 0.00475 3.08943 D63 0.01861 0.00006 -0.00001 0.00228 0.00226 0.02088 D64 -3.14137 0.00007 -0.00001 -0.00166 -0.00167 3.14015 D65 -3.10756 -0.00017 -0.00003 -0.00352 -0.00356 -3.11112 D66 0.01565 -0.00016 -0.00002 -0.00746 -0.00749 0.00816 D67 -0.01989 -0.00005 -0.00007 -0.01468 -0.01474 -0.03464 D68 2.08753 -0.00039 -0.00004 -0.01502 -0.01505 2.07248 D69 -2.10290 -0.00006 -0.00006 -0.01498 -0.01504 -2.11794 D70 3.10291 0.00027 -0.00005 -0.00758 -0.00763 3.09528 D71 -1.07285 -0.00007 -0.00002 -0.00791 -0.00793 -1.08078 D72 1.01990 0.00025 -0.00004 -0.00788 -0.00792 1.01198 D73 0.08051 0.00033 0.00006 0.00078 0.00084 0.08135 D74 2.10060 0.00009 0.00006 0.00030 0.00037 2.10096 D75 -2.05700 0.00034 0.00006 0.00163 0.00169 -2.05531 D76 -3.01663 0.00015 0.00007 0.00059 0.00065 -3.01598 D77 -0.99655 -0.00009 0.00007 0.00011 0.00018 -0.99637 D78 1.12904 0.00017 0.00007 0.00143 0.00150 1.13054 D79 -3.11804 -0.00015 0.00000 0.00222 0.00222 -3.11582 D80 -0.00412 -0.00005 0.00001 0.00121 0.00121 -0.00290 D81 -0.01506 -0.00002 -0.00000 0.00237 0.00236 -0.01270 D82 3.09886 0.00009 0.00000 0.00136 0.00136 3.10022 D83 -0.03633 0.00013 0.00001 -0.00101 -0.00101 -0.03734 D84 3.11625 0.00002 0.00001 -0.00485 -0.00484 3.11141 D85 -3.14127 -0.00004 0.00001 -0.00120 -0.00120 3.14071 D86 0.01131 -0.00015 0.00002 -0.00505 -0.00503 0.00628 D87 0.01296 0.00018 -0.00002 0.00119 0.00118 0.01413 D88 -3.10054 0.00007 -0.00002 0.00220 0.00218 -3.09836 D89 3.07831 0.00020 0.00001 0.00002 0.00004 3.07835 D90 -0.03518 0.00009 0.00001 0.00103 0.00104 -0.03414 D91 -0.00560 -0.00027 0.00003 -0.00429 -0.00427 -0.00986 D92 3.12700 -0.00007 0.00002 -0.00140 -0.00139 3.12562 D93 -3.07392 -0.00033 -0.00000 -0.00321 -0.00322 -3.07713 D94 0.05869 -0.00013 -0.00001 -0.00032 -0.00034 0.05835 D95 0.11682 0.00012 -0.00008 -0.00644 -0.00652 0.11030 D96 2.21134 0.00005 -0.00008 -0.00616 -0.00624 2.20510 D97 -1.97357 -0.00014 -0.00008 -0.00692 -0.00701 -1.98057 D98 -3.11274 0.00016 -0.00005 -0.00774 -0.00779 -3.12053 D99 -1.01821 0.00009 -0.00004 -0.00747 -0.00752 -1.02573 D100 1.08006 -0.00010 -0.00005 -0.00823 -0.00828 1.07178 D101 1.15047 -0.00021 -0.00001 -0.02701 -0.02702 1.12345 D102 -1.92414 -0.00015 0.00000 -0.02162 -0.02162 -1.94576 D103 -0.92456 -0.00003 -0.00000 -0.02671 -0.02672 -0.95128 D104 2.28401 0.00004 0.00001 -0.02133 -0.02132 2.26269 D105 -3.00787 -0.00010 0.00001 -0.02570 -0.02569 -3.03356 D106 0.20071 -0.00004 0.00002 -0.02031 -0.02029 0.18041 D107 0.01246 -0.00015 0.00002 -0.00479 -0.00476 0.00770 D108 3.13507 -0.00007 0.00002 -0.00388 -0.00387 3.13120 D109 -3.11771 -0.00008 0.00000 -0.00160 -0.00159 -3.11930 D110 0.00489 0.00000 -0.00001 -0.00069 -0.00070 0.00420 D111 3.09644 0.00002 0.00008 0.00599 0.00606 3.10250 D112 -1.09209 0.00005 0.00008 0.00547 0.00555 -1.08654 D113 1.03435 0.00005 0.00008 0.00707 0.00716 1.04151 D114 -1.05040 0.00006 0.00005 0.00627 0.00632 -1.04408 D115 1.04425 0.00009 0.00005 0.00575 0.00581 1.05006 D116 -3.11249 0.00009 0.00006 0.00736 0.00742 -3.10507 D117 1.04759 -0.00005 0.00006 0.00610 0.00616 1.05376 D118 -3.14094 -0.00002 0.00006 0.00559 0.00565 -3.13529 D119 -1.01450 -0.00001 0.00007 0.00719 0.00726 -1.00724 D120 -3.01879 -0.00021 -0.00005 -0.00544 -0.00549 -3.02428 D121 -0.94844 -0.00024 -0.00005 -0.00574 -0.00579 -0.95422 D122 1.16762 -0.00025 -0.00006 -0.00610 -0.00616 1.16146 D123 1.11696 0.00009 -0.00003 -0.00530 -0.00533 1.11163 D124 -3.09588 0.00007 -0.00003 -0.00560 -0.00563 -3.10150 D125 -0.97982 0.00005 -0.00003 -0.00596 -0.00600 -0.98582 D126 -0.96032 -0.00002 -0.00003 -0.00535 -0.00538 -0.96570 D127 1.11004 -0.00005 -0.00003 -0.00565 -0.00568 1.10436 D128 -3.05710 -0.00006 -0.00003 -0.00602 -0.00605 -3.06315 D129 -2.98097 0.00010 -0.00007 -0.01780 -0.01787 -2.99884 D130 -0.90192 0.00006 -0.00007 -0.01827 -0.01834 -0.92026 D131 1.22688 0.00012 -0.00007 -0.01746 -0.01753 1.20935 D132 -0.89790 -0.00018 -0.00007 -0.01792 -0.01799 -0.91590 D133 1.18114 -0.00022 -0.00007 -0.01839 -0.01847 1.16268 D134 -2.97324 -0.00016 -0.00007 -0.01758 -0.01765 -2.99089 D135 1.22288 -0.00013 -0.00007 -0.01835 -0.01842 1.20446 D136 -2.98126 -0.00017 -0.00007 -0.01882 -0.01889 -3.00016 D137 -0.85246 -0.00011 -0.00007 -0.01801 -0.01808 -0.87054 D138 0.01009 -0.00014 0.00002 -0.00189 -0.00187 0.00822 D139 -3.11100 -0.00015 0.00002 0.00254 0.00256 -3.10844 D140 3.13209 -0.00007 -0.00001 -0.00443 -0.00445 3.12764 D141 0.01099 -0.00008 -0.00001 -0.00000 -0.00001 0.01098 D142 -3.00999 -0.00035 -0.00005 -0.00895 -0.00900 -3.01900 D143 -0.94341 -0.00032 -0.00005 -0.00849 -0.00854 -0.95195 D144 1.19803 -0.00046 -0.00006 -0.00935 -0.00941 1.18862 D145 1.16917 0.00025 -0.00008 -0.00792 -0.00800 1.16116 D146 -3.04743 0.00029 -0.00008 -0.00746 -0.00754 -3.05497 D147 -0.90599 0.00015 -0.00008 -0.00832 -0.00840 -0.91440 D148 -0.93978 0.00001 -0.00006 -0.00735 -0.00740 -0.94718 D149 1.12681 0.00004 -0.00005 -0.00689 -0.00694 1.11987 D150 -3.01494 -0.00010 -0.00006 -0.00775 -0.00781 -3.02275 D151 -3.13771 0.00027 -0.00003 -0.00337 -0.00340 -3.14110 D152 -1.05827 0.00031 -0.00002 -0.00232 -0.00234 -1.06061 D153 1.06118 0.00031 -0.00001 -0.00084 -0.00085 1.06032 D154 -0.99915 -0.00024 -0.00001 -0.00468 -0.00468 -1.00383 D155 1.08028 -0.00019 0.00000 -0.00363 -0.00362 1.07666 D156 -3.08346 -0.00019 0.00001 -0.00215 -0.00214 -3.08559 D157 1.08827 -0.00020 -0.00002 -0.00502 -0.00504 1.08324 D158 -3.11548 -0.00016 -0.00001 -0.00397 -0.00398 -3.11946 D159 -0.99603 -0.00016 -0.00000 -0.00249 -0.00249 -0.99852 D160 -3.13196 -0.00002 0.00004 0.00606 0.00610 -3.12586 D161 -1.04249 -0.00009 0.00003 0.00448 0.00451 -1.03798 D162 1.07146 -0.00002 0.00004 0.00639 0.00644 1.07790 D163 1.03123 0.00005 0.00004 0.00633 0.00637 1.03760 D164 3.12070 -0.00001 0.00003 0.00475 0.00478 3.12548 D165 -1.04853 0.00006 0.00005 0.00666 0.00671 -1.04182 D166 -1.06063 -0.00009 0.00004 0.00615 0.00620 -1.05443 D167 1.02884 -0.00015 0.00003 0.00458 0.00461 1.03345 D168 -3.14039 -0.00009 0.00005 0.00649 0.00654 -3.13385 D169 -0.00346 0.00026 -0.00003 0.00569 0.00566 0.00220 D170 -3.13488 0.00003 -0.00001 0.00243 0.00242 -3.13247 D171 -3.13259 0.00013 -0.00002 0.00136 0.00134 -3.13126 D172 0.01917 -0.00010 -0.00001 -0.00190 -0.00191 0.01726 D173 3.12392 0.00003 -0.00002 -0.00107 -0.00110 3.12282 D174 -1.08676 0.00006 -0.00003 -0.00150 -0.00153 -1.08829 D175 1.05080 0.00007 -0.00002 -0.00005 -0.00007 1.05073 D176 1.05459 -0.00007 -0.00002 -0.00177 -0.00179 1.05280 D177 3.12710 -0.00004 -0.00003 -0.00220 -0.00222 3.12487 D178 -1.01852 -0.00003 -0.00002 -0.00075 -0.00077 -1.01929 D179 -1.09222 0.00007 -0.00002 -0.00038 -0.00039 -1.09262 D180 0.98028 0.00010 -0.00002 -0.00081 -0.00083 0.97946 D181 3.11785 0.00012 -0.00001 0.00064 0.00063 3.11848 D182 -3.12667 0.00003 -0.00000 0.00172 0.00172 -3.12495 D183 -1.04184 0.00002 -0.00000 0.00136 0.00136 -1.04048 D184 1.07985 0.00002 -0.00000 0.00209 0.00209 1.08194 D185 -1.04201 -0.00009 0.00000 0.00202 0.00202 -1.03999 D186 1.04282 -0.00010 0.00000 0.00166 0.00166 1.04448 D187 -3.11868 -0.00010 0.00000 0.00239 0.00240 -3.11628 D188 1.09395 0.00009 -0.00000 0.00140 0.00140 1.09535 D189 -3.10441 0.00008 -0.00000 0.00105 0.00105 -3.10336 D190 -0.98272 0.00008 -0.00000 0.00178 0.00178 -0.98094 D191 -3.12560 -0.00005 0.00004 0.00711 0.00714 -3.11845 D192 -1.04858 -0.00001 0.00003 0.00640 0.00644 -1.04215 D193 1.06460 -0.00004 0.00004 0.00722 0.00726 1.07186 D194 1.07499 -0.00001 0.00003 0.00674 0.00677 1.08176 D195 -3.13118 0.00003 0.00003 0.00604 0.00607 -3.12512 D196 -1.01800 -0.00000 0.00003 0.00686 0.00689 -1.01111 D197 -1.06289 0.00004 0.00003 0.00749 0.00753 -1.05537 D198 1.01412 0.00008 0.00003 0.00679 0.00682 1.02094 D199 3.12731 0.00005 0.00004 0.00761 0.00764 3.13495 D200 0.04331 0.00006 0.00001 0.00387 0.00387 0.04718 D201 -3.09245 0.00008 0.00001 0.00454 0.00455 -3.08790 D202 3.12269 -0.00001 -0.00001 -0.00116 -0.00116 3.12153 D203 -0.01307 0.00001 -0.00001 -0.00048 -0.00049 -0.01356 D204 3.08850 -0.00006 -0.00000 -0.00454 -0.00455 3.08395 D205 -0.04649 -0.00007 -0.00000 -0.00451 -0.00451 -0.05100 D206 0.01300 -0.00000 0.00001 0.00076 0.00076 0.01377 D207 -3.12198 -0.00002 0.00001 0.00079 0.00080 -3.12118 D208 -3.13952 -0.00002 -0.00000 -0.00046 -0.00046 -3.13998 D209 0.00399 -0.00000 0.00000 -0.00008 -0.00008 0.00392 D210 0.00793 0.00001 -0.00000 0.00022 0.00022 0.00815 D211 -3.13174 0.00002 0.00000 0.00060 0.00060 -3.13114 D212 -3.13994 -0.00000 0.00000 0.00028 0.00028 -3.13965 D213 0.00560 -0.00001 0.00000 0.00038 0.00039 0.00599 D214 0.00357 0.00001 0.00001 0.00066 0.00067 0.00424 D215 -3.13407 0.00001 0.00001 0.00076 0.00077 -3.13330 D216 3.13367 0.00001 -0.00000 -0.00047 -0.00047 3.13320 D217 -0.00563 0.00001 -0.00000 -0.00012 -0.00012 -0.00575 D218 -0.00397 0.00000 -0.00000 -0.00036 -0.00037 -0.00434 D219 3.13991 0.00001 -0.00000 -0.00001 -0.00002 3.13990 D220 -0.00395 -0.00000 -0.00000 -0.00047 -0.00048 -0.00443 D221 3.13111 0.00001 -0.00001 -0.00051 -0.00051 3.13060 D222 3.13992 0.00000 -0.00000 -0.00012 -0.00012 3.13980 D223 -0.00820 0.00001 -0.00000 -0.00015 -0.00016 -0.00836 Item Value Threshold Converged? Maximum Force 0.005116 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.108319 0.001800 NO RMS Displacement 0.020891 0.001200 NO Predicted change in Energy=-1.037638D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.766663 -0.665656 0.121788 2 16 0 -1.704881 0.576743 -1.533227 3 16 0 -4.472033 -0.333868 -0.002197 4 16 0 -3.712942 0.885875 1.458106 5 16 0 -1.922500 -0.015441 1.934592 6 7 0 1.749316 -0.250910 1.152440 7 7 0 0.841673 -1.677829 2.535939 8 7 0 1.618835 -0.610230 -1.330610 9 7 0 0.305064 -2.016639 -2.357047 10 7 0 1.347426 1.737471 -0.424504 11 7 0 0.056255 3.480354 -0.119470 12 5 0 2.127845 0.374491 -0.228242 13 6 0 0.650115 -1.044320 1.340979 14 6 0 2.586315 -0.338498 2.259804 15 1 0 3.511461 0.224315 2.325983 16 6 0 2.022973 -1.219504 3.125168 17 1 0 2.356517 -1.573414 4.093574 18 6 0 0.120710 -2.869554 3.095965 19 6 0 -0.846944 -3.452791 2.061196 20 1 0 -1.316373 -4.343367 2.506962 21 1 0 -1.634749 -2.744111 1.772497 22 1 0 -0.293917 -3.763889 1.158058 23 6 0 -0.606409 -2.472104 4.389357 24 1 0 -1.030139 -3.375929 4.855442 25 1 0 0.098192 -2.017454 5.105123 26 1 0 -1.417990 -1.760616 4.181570 27 6 0 1.176699 -3.951837 3.408437 28 1 0 0.652603 -4.880536 3.679618 29 1 0 1.806182 -4.146571 2.525423 30 1 0 1.823629 -3.674074 4.254080 31 6 0 0.412254 -1.238685 -1.243966 32 6 0 2.239731 -0.947902 -2.526618 33 1 0 3.208441 -0.546984 -2.807101 34 6 0 1.426623 -1.830052 -3.166501 35 1 0 1.552524 -2.353587 -4.107307 36 6 0 -0.785080 -2.965453 -2.746383 37 6 0 -1.879384 -3.053318 -1.675729 38 1 0 -2.568133 -3.858330 -1.978560 39 1 0 -1.464541 -3.308166 -0.689623 40 1 0 -2.450344 -2.118903 -1.593174 41 6 0 -1.409430 -2.486093 -4.068563 42 1 0 -2.212174 -3.183315 -4.355821 43 1 0 -1.840089 -1.480108 -3.938593 44 1 0 -0.668739 -2.462249 -4.883552 45 6 0 -0.150335 -4.357359 -2.918328 46 1 0 -0.930126 -5.072474 -3.221249 47 1 0 0.635314 -4.362504 -3.689029 48 1 0 0.287722 -4.696774 -1.964389 49 6 0 0.552326 2.367376 0.443665 50 1 0 0.326028 2.007980 1.441840 51 6 0 1.348537 2.468447 -1.598041 52 1 0 1.930994 2.148042 -2.457471 53 6 0 0.543618 3.556258 -1.415511 54 1 0 0.270616 4.365957 -2.082198 55 6 0 -0.932647 4.439150 0.470053 56 6 0 -1.207931 4.054000 1.925796 57 1 0 -1.919694 4.782831 2.339265 58 1 0 -1.658819 3.051212 1.996061 59 1 0 -0.289182 4.086682 2.533828 60 6 0 -0.326993 5.849125 0.397826 61 1 0 -1.036764 6.561801 0.843711 62 1 0 0.620301 5.896630 0.957282 63 1 0 -0.143632 6.159271 -0.642450 64 6 0 -2.227665 4.350672 -0.353783 65 1 0 -2.955166 5.068756 0.055237 66 1 0 -2.044957 4.608703 -1.409581 67 1 0 -2.649214 3.334095 -0.300273 68 6 0 3.730431 0.602643 -0.331128 69 6 0 4.576822 -0.528913 -0.311992 70 1 0 4.122814 -1.527406 -0.273574 71 6 0 5.969522 -0.410810 -0.332825 72 1 0 6.597321 -1.305692 -0.318690 73 6 0 6.559970 0.861452 -0.369178 74 1 0 7.648112 0.961925 -0.387471 75 6 0 5.746858 1.999245 -0.376898 76 1 0 6.198888 2.994457 -0.397205 77 6 0 4.349420 1.865976 -0.355393 78 1 0 3.735966 2.773062 -0.351457 79 16 0 -3.769027 0.522831 -1.732731 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0862792 0.0721168 0.0620270 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7406.4097728719 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187277 LenP2D= 359426. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.45D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999946 -0.001509 -0.000676 0.010305 Ang= -1.20 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73715547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2996. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3163 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1398. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3039 1818. Error on total polarization charges = 0.02437 SCF Done: E(RMN15L) = -4904.30932979 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187277 LenP2D= 359426. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001023722 0.000490802 -0.000618283 2 16 -0.002468861 -0.000242901 -0.000104137 3 16 0.000028406 0.000821453 -0.003314404 4 16 0.001812135 -0.000961717 0.000244759 5 16 0.000091799 0.000147991 0.000663738 6 7 0.000639621 0.000156884 -0.000114815 7 7 0.000194500 0.000048122 0.000563468 8 7 -0.000520154 -0.000153044 -0.000266084 9 7 0.000092768 0.000106187 0.000030643 10 7 0.000136727 0.000277301 0.000361060 11 7 -0.000441964 -0.000444870 -0.000017681 12 5 0.000218101 0.000270858 -0.000196729 13 6 -0.000678033 -0.000795881 0.000080015 14 6 -0.000409011 -0.000168991 0.000067380 15 1 0.000077941 0.000402927 -0.000020523 16 6 0.000047925 -0.000477283 -0.000568236 17 1 -0.000032863 0.000385450 0.000007479 18 6 -0.000126028 -0.000266747 -0.000352195 19 6 0.000291057 0.000101352 -0.000022243 20 1 -0.000069526 -0.000035051 0.000291049 21 1 -0.000092854 -0.000001516 -0.000012415 22 1 -0.000107789 0.000364060 0.000026866 23 6 -0.000193778 -0.000179894 0.000129744 24 1 0.000049359 -0.000125640 0.000065334 25 1 0.000095996 0.000272016 0.000018280 26 1 0.000052194 0.000059344 -0.000029853 27 6 -0.000058344 0.000347705 0.000169116 28 1 -0.000094797 -0.000115244 0.000263991 29 1 0.000136341 -0.000144156 -0.000068301 30 1 -0.000032010 -0.000098883 0.000076279 31 6 -0.000057637 -0.000874690 0.000185596 32 6 -0.000187145 0.000201014 0.000307718 33 1 0.000342983 0.000295781 -0.000134474 34 6 -0.000240997 0.000221665 0.000113929 35 1 0.000388726 -0.000178326 -0.000149317 36 6 -0.000535137 0.000195032 -0.000205823 37 6 0.000010468 0.000077007 -0.000115895 38 1 0.000074209 -0.000140564 -0.000000168 39 1 0.000328669 0.000089055 -0.000098813 40 1 -0.000088769 -0.000017478 -0.000299894 41 6 -0.000203066 0.000184746 0.000002586 42 1 0.000050096 -0.000120083 0.000029951 43 1 -0.000199418 0.000051558 -0.000139948 44 1 0.000110412 0.000080423 -0.000111990 45 6 0.000132744 0.000325120 0.000688915 46 1 -0.000065864 -0.000237027 0.000248086 47 1 0.000100888 -0.000186295 -0.000091074 48 1 -0.000004475 -0.000020289 -0.000142396 49 6 0.000123322 0.000169726 -0.000190436 50 1 -0.000409590 0.000084106 0.000331634 51 6 -0.000472991 -0.000219675 0.000135956 52 1 0.000440523 -0.000221794 -0.000090483 53 6 -0.000005618 0.000385848 0.000493949 54 1 0.000202361 -0.000169252 -0.000460325 55 6 0.000180250 0.000152453 -0.000094775 56 6 -0.000028172 0.000149460 0.000089739 57 1 -0.000217325 -0.000042909 -0.000108122 58 1 0.000142636 0.000030207 0.000066736 59 1 0.000056456 0.000085630 -0.000094918 60 6 -0.000053977 0.000063718 -0.000177128 61 1 -0.000197601 -0.000022802 -0.000033519 62 1 0.000015231 0.000114185 0.000111520 63 1 0.000204605 -0.000147915 0.000011505 64 6 -0.000044124 -0.000047058 -0.000215387 65 1 -0.000146502 -0.000046977 -0.000008696 66 1 0.000048301 -0.000082271 0.000047715 67 1 0.000033549 -0.000082427 0.000014871 68 6 -0.000330022 0.000300843 -0.000171168 69 6 0.000333390 -0.000278310 -0.000249356 70 1 0.000017237 -0.000300289 0.000362269 71 6 -0.000152766 -0.000243447 -0.000169423 72 1 0.000208359 0.000075199 0.000301245 73 6 -0.000144905 -0.000043163 -0.000105795 74 1 0.000210804 0.000325032 -0.000054705 75 6 0.000113658 -0.000045489 0.000149320 76 1 -0.000006662 0.000174360 -0.000339377 77 6 0.000111824 0.000027282 0.000188041 78 1 -0.000125020 0.000033486 -0.000221909 79 16 0.000273498 -0.000165039 0.003040726 ------------------------------------------------------------------- Cartesian Forces: Max 0.003314404 RMS 0.000437686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011165972 RMS 0.001135928 Search for a local minimum. Step number 23 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 19 18 20 21 22 23 DE= -7.97D-05 DEPred=-1.04D-04 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 3.0000D-01 3.8892D-01 Trust test= 7.68D-01 RLast= 1.30D-01 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 -1 1 0 -1 1 -1 0 0 0 -1 1 -1 0 1 0 0 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00305 0.00333 0.00351 0.00393 Eigenvalues --- 0.00419 0.00438 0.00456 0.00497 0.00538 Eigenvalues --- 0.00592 0.00661 0.00806 0.01029 0.01242 Eigenvalues --- 0.01265 0.01349 0.01461 0.01527 0.01586 Eigenvalues --- 0.01667 0.01875 0.01905 0.02145 0.02162 Eigenvalues --- 0.02218 0.02245 0.02252 0.02276 0.02282 Eigenvalues --- 0.02294 0.02305 0.02478 0.02511 0.02514 Eigenvalues --- 0.02561 0.02582 0.02595 0.02603 0.02697 Eigenvalues --- 0.02981 0.03143 0.03487 0.03730 0.04520 Eigenvalues --- 0.04591 0.04704 0.04901 0.05088 0.05327 Eigenvalues --- 0.05357 0.05431 0.05452 0.05472 0.05495 Eigenvalues --- 0.05533 0.05560 0.05606 0.05610 0.05629 Eigenvalues --- 0.05633 0.05722 0.05752 0.05769 0.05803 Eigenvalues --- 0.05836 0.05843 0.05865 0.05901 0.05943 Eigenvalues --- 0.05972 0.06038 0.06139 0.06477 0.06738 Eigenvalues --- 0.07884 0.08298 0.10436 0.11991 0.12681 Eigenvalues --- 0.13435 0.14494 0.14927 0.15080 0.15235 Eigenvalues --- 0.15372 0.15526 0.15645 0.15826 0.15857 Eigenvalues --- 0.15952 0.15982 0.15992 0.15994 0.15997 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16006 0.16011 0.16021 0.16029 Eigenvalues --- 0.16052 0.16087 0.16172 0.16218 0.16418 Eigenvalues --- 0.16724 0.16794 0.17091 0.18190 0.18665 Eigenvalues --- 0.19639 0.21297 0.21751 0.22002 0.22007 Eigenvalues --- 0.22532 0.22840 0.22874 0.23194 0.23479 Eigenvalues --- 0.23547 0.23684 0.24290 0.24621 0.24960 Eigenvalues --- 0.25505 0.25618 0.26113 0.26456 0.27967 Eigenvalues --- 0.28590 0.29104 0.29156 0.29247 0.29746 Eigenvalues --- 0.29882 0.30026 0.30104 0.30170 0.30958 Eigenvalues --- 0.31065 0.31768 0.32131 0.32980 0.33301 Eigenvalues --- 0.33560 0.36068 0.40122 0.41322 0.42119 Eigenvalues --- 0.42620 0.44270 0.44375 0.46577 0.46723 Eigenvalues --- 0.46931 0.47996 0.48122 0.48517 0.49311 Eigenvalues --- 0.49699 0.50712 0.51003 0.51062 0.51260 Eigenvalues --- 0.51288 0.51310 0.51318 0.51326 0.51338 Eigenvalues --- 0.51341 0.51351 0.51355 0.51377 0.51384 Eigenvalues --- 0.51386 0.51399 0.51404 0.51420 0.51451 Eigenvalues --- 0.51464 0.51472 0.51499 0.51511 0.51542 Eigenvalues --- 0.51582 0.51675 0.51818 0.53405 0.53992 Eigenvalues --- 0.55189 0.56055 0.56495 0.57173 0.57592 Eigenvalues --- 0.57606 0.57628 0.57649 0.57660 0.57672 Eigenvalues --- 0.57699 0.57727 0.57742 0.57754 0.57839 Eigenvalues --- 0.58237 0.69324 0.90216 1.61944 4.07387 Eigenvalues --- 1645.25970 RFO step: Lambda=-2.12680785D-04 EMin= 2.10895105D-03 Quartic linear search produced a step of -0.16347. Iteration 1 RMS(Cart)= 0.03361963 RMS(Int)= 0.00046860 Iteration 2 RMS(Cart)= 0.00078397 RMS(Int)= 0.00000846 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29383 -0.00214 -0.00045 0.00265 0.00220 4.29603 R2 4.24453 -0.00200 0.00001 0.00078 0.00079 4.24531 R3 3.60392 0.00002 0.00039 -0.00211 -0.00173 3.60218 R4 3.57727 -0.00047 -0.00005 0.00275 0.00271 3.57999 R5 3.92017 0.00008 -0.00025 0.00208 0.00183 3.92201 R6 3.87116 -0.00173 0.00041 -0.00531 -0.00490 3.86626 R7 3.89352 0.00054 -0.00049 0.00380 0.00331 3.89683 R8 2.95226 0.00045 0.00005 -0.00046 -0.00041 2.95186 R9 2.58643 0.00119 0.00021 -0.00176 -0.00154 2.58490 R10 2.62835 0.00004 -0.00008 0.00064 0.00057 2.62891 R11 2.58137 0.00072 0.00007 0.00028 0.00035 2.58172 R12 2.64070 0.00016 0.00000 0.00006 0.00004 2.64074 R13 2.83687 0.00050 0.00020 -0.00067 -0.00047 2.83640 R14 2.95425 -0.00024 0.00013 -0.00168 -0.00155 2.95270 R15 2.57606 -0.00036 0.00009 -0.00071 -0.00062 2.57545 R16 2.62527 0.00009 -0.00012 0.00080 0.00067 2.62594 R17 2.57423 -0.00060 0.00015 -0.00077 -0.00061 2.57362 R18 2.63745 0.00023 0.00011 -0.00092 -0.00081 2.63665 R19 2.82844 -0.00033 0.00027 -0.00208 -0.00181 2.82663 R20 2.99108 0.00007 -0.00003 0.00031 0.00028 2.99136 R21 2.52311 0.00063 -0.00015 0.00146 0.00131 2.52442 R22 2.61269 0.00004 -0.00010 0.00093 0.00083 2.61352 R23 2.53669 0.00056 -0.00006 0.00089 0.00082 2.53752 R24 2.62053 0.00011 -0.00005 0.00042 0.00037 2.62091 R25 2.83128 0.00015 -0.00004 0.00065 0.00061 2.83189 R26 3.06516 0.00023 -0.00016 0.00154 0.00138 3.06653 R27 2.05019 0.00036 0.00001 0.00038 0.00039 2.05057 R28 2.56501 -0.00017 -0.00010 0.00075 0.00064 2.56565 R29 2.04782 0.00029 0.00001 0.00027 0.00028 2.04810 R30 2.89521 -0.00037 -0.00001 0.00002 0.00001 2.89522 R31 2.90276 0.00002 0.00006 -0.00039 -0.00032 2.90244 R32 2.91783 0.00027 0.00001 -0.00013 -0.00012 2.91771 R33 2.08058 0.00030 -0.00006 0.00101 0.00095 2.08154 R34 2.07544 0.00005 -0.00005 0.00065 0.00061 2.07605 R35 2.08580 -0.00017 -0.00007 0.00058 0.00050 2.08630 R36 2.08186 0.00007 -0.00005 0.00074 0.00069 2.08254 R37 2.08341 0.00024 -0.00001 0.00059 0.00058 2.08399 R38 2.07703 -0.00004 -0.00007 0.00092 0.00085 2.07787 R39 2.07930 0.00030 -0.00003 0.00070 0.00067 2.07997 R40 2.08203 0.00016 -0.00005 0.00081 0.00076 2.08279 R41 2.07937 -0.00009 -0.00007 0.00073 0.00066 2.08003 R42 2.05086 0.00046 0.00002 0.00038 0.00040 2.05126 R43 2.56946 0.00026 -0.00010 0.00100 0.00090 2.57036 R44 2.04846 0.00040 0.00001 0.00036 0.00037 2.04883 R45 2.89783 -0.00047 0.00020 -0.00218 -0.00197 2.89586 R46 2.90782 -0.00009 0.00022 -0.00138 -0.00116 2.90665 R47 2.90912 0.00064 -0.00001 0.00047 0.00047 2.90958 R48 2.08224 0.00011 -0.00006 0.00079 0.00073 2.08297 R49 2.07822 -0.00009 -0.00015 0.00168 0.00152 2.07975 R50 2.07521 0.00028 -0.00008 0.00125 0.00117 2.07638 R51 2.08130 0.00011 -0.00002 0.00056 0.00055 2.08185 R52 2.08244 0.00023 0.00002 -0.00016 -0.00014 2.08230 R53 2.08162 0.00014 -0.00008 0.00128 0.00120 2.08282 R54 2.07975 0.00034 -0.00009 0.00123 0.00114 2.08089 R55 2.07977 0.00010 -0.00003 0.00046 0.00043 2.08020 R56 2.08479 -0.00010 -0.00002 0.00033 0.00031 2.08509 R57 2.04992 0.00052 0.00002 0.00034 0.00036 2.05028 R58 2.05323 0.00047 0.00002 0.00030 0.00033 2.05356 R59 2.58039 -0.00013 0.00006 -0.00054 -0.00048 2.57991 R60 2.04808 0.00050 0.00003 0.00030 0.00033 2.04841 R61 2.89277 0.00009 -0.00002 0.00020 0.00018 2.89295 R62 2.90309 0.00008 0.00002 -0.00011 -0.00009 2.90300 R63 2.90527 0.00028 -0.00003 0.00040 0.00037 2.90564 R64 2.07763 0.00025 -0.00004 0.00074 0.00071 2.07834 R65 2.08198 0.00004 -0.00009 0.00119 0.00110 2.08308 R66 2.08288 0.00008 -0.00005 0.00081 0.00076 2.08363 R67 2.07912 0.00019 -0.00004 0.00070 0.00067 2.07979 R68 2.08094 0.00013 -0.00004 0.00079 0.00075 2.08169 R69 2.08040 0.00019 -0.00003 0.00067 0.00064 2.08104 R70 2.08059 0.00014 -0.00005 0.00085 0.00080 2.08139 R71 2.08271 0.00004 -0.00006 0.00080 0.00074 2.08345 R72 2.08213 0.00005 -0.00000 0.00024 0.00023 2.08236 R73 2.67058 0.00010 -0.00003 0.00019 0.00016 2.67074 R74 2.65891 0.00024 -0.00002 0.00032 0.00030 2.65921 R75 2.07404 0.00046 -0.00001 0.00070 0.00069 2.07473 R76 2.64156 0.00010 -0.00005 0.00047 0.00042 2.64198 R77 2.06590 0.00037 0.00001 0.00041 0.00042 2.06632 R78 2.65142 0.00032 -0.00004 0.00060 0.00057 2.65198 R79 2.06533 0.00039 0.00000 0.00050 0.00050 2.06583 R80 2.64277 0.00011 -0.00002 0.00027 0.00025 2.64302 R81 2.06594 0.00038 -0.00000 0.00052 0.00052 2.06646 R82 2.65307 0.00026 -0.00003 0.00047 0.00044 2.65350 R83 2.06936 0.00023 -0.00000 0.00041 0.00041 2.06976 A1 1.78963 -0.00517 0.00149 -0.01374 -0.01224 1.77739 A2 2.64868 0.00431 0.00001 0.00102 0.00096 2.64964 A3 1.46778 0.00213 -0.00105 0.00841 0.00736 1.47513 A4 1.49453 0.00280 0.00017 -0.00105 -0.00090 1.49363 A5 1.50923 -0.00013 -0.00020 0.00152 0.00132 1.51054 A6 2.05635 -0.00970 0.00093 -0.00908 -0.00815 2.04820 A7 1.79917 0.00513 0.00019 -0.00040 -0.00021 1.79896 A8 1.96835 -0.00705 0.00030 -0.00131 -0.00101 1.96734 A9 2.15123 0.00011 -0.00002 0.00035 0.00029 2.15152 A10 2.19325 0.00014 -0.00022 0.00340 0.00310 2.19635 A11 1.91465 -0.00021 0.00001 0.00029 0.00028 1.91493 A12 1.91272 -0.00033 0.00002 -0.00060 -0.00058 1.91215 A13 2.24869 0.00038 0.00045 -0.00274 -0.00229 2.24640 A14 2.10488 -0.00004 -0.00032 0.00311 0.00279 2.10768 A15 2.13384 0.00008 -0.00015 0.00263 0.00247 2.13631 A16 2.23274 -0.00006 0.00018 -0.00337 -0.00319 2.22955 A17 1.91585 -0.00001 0.00001 0.00047 0.00049 1.91634 A18 1.91168 0.00004 -0.00004 0.00050 0.00047 1.91215 A19 2.25478 -0.00115 0.00038 -0.00439 -0.00402 2.25076 A20 2.11668 0.00111 -0.00036 0.00397 0.00360 2.12028 A21 2.23858 0.00055 -0.00018 0.00245 0.00226 2.24085 A22 2.16534 -0.00041 0.00015 -0.00213 -0.00198 2.16336 A23 1.87860 -0.00013 0.00003 -0.00036 -0.00033 1.87826 A24 1.88345 -0.00019 -0.00004 0.00022 0.00019 1.88363 A25 2.22615 0.00035 -0.00004 0.00102 0.00098 2.22713 A26 2.17085 -0.00015 0.00009 -0.00103 -0.00094 2.16991 A27 1.86726 -0.00033 0.00013 -0.00196 -0.00183 1.86543 A28 1.91223 -0.00018 -0.00040 0.00341 0.00302 1.91525 A29 1.93025 0.00054 0.00022 0.00044 0.00064 1.93089 A30 1.86966 0.00052 0.00023 -0.00174 -0.00151 1.86815 A31 1.94504 -0.00051 -0.00040 0.00030 -0.00010 1.94494 A32 1.93710 -0.00004 0.00021 -0.00048 -0.00028 1.93682 A33 1.97519 -0.00050 -0.00032 0.00303 0.00270 1.97789 A34 2.42722 0.00057 0.00057 -0.00471 -0.00414 2.42307 A35 1.85118 -0.00007 -0.00015 0.00072 0.00058 1.85176 A36 2.12829 0.00013 0.00024 -0.00147 -0.00124 2.12705 A37 1.87413 0.00015 0.00004 -0.00072 -0.00065 1.87348 A38 2.28067 -0.00028 -0.00028 0.00216 0.00187 2.28254 A39 1.87015 0.00046 0.00000 0.00032 0.00032 1.87047 A40 2.12928 0.00003 0.00016 -0.00071 -0.00055 2.12872 A41 2.28362 -0.00049 -0.00016 0.00037 0.00021 2.28383 A42 1.93218 -0.00005 0.00003 0.00070 0.00073 1.93291 A43 1.91351 -0.00002 -0.00009 0.00064 0.00055 1.91406 A44 1.87914 0.00025 0.00003 0.00149 0.00151 1.88065 A45 1.94789 0.00022 0.00008 -0.00009 -0.00001 1.94788 A46 1.87738 -0.00027 -0.00005 -0.00213 -0.00219 1.87519 A47 1.91208 -0.00013 0.00001 -0.00061 -0.00060 1.91148 A48 1.87944 0.00002 0.00015 -0.00149 -0.00134 1.87810 A49 1.96595 0.00006 -0.00010 0.00195 0.00185 1.96780 A50 1.92142 -0.00049 -0.00012 -0.00011 -0.00023 1.92119 A51 1.89920 0.00002 0.00003 -0.00034 -0.00031 1.89889 A52 1.89328 0.00014 0.00013 -0.00120 -0.00107 1.89221 A53 1.90306 0.00025 -0.00009 0.00104 0.00095 1.90402 A54 1.90289 -0.00011 -0.00011 0.00088 0.00077 1.90366 A55 1.92925 -0.00017 0.00008 -0.00070 -0.00062 1.92864 A56 1.93675 0.00002 -0.00005 0.00014 0.00009 1.93684 A57 1.88543 0.00012 0.00005 -0.00019 -0.00014 1.88530 A58 1.90398 0.00006 -0.00001 0.00011 0.00010 1.90407 A59 1.90466 0.00009 0.00003 -0.00023 -0.00020 1.90445 A60 1.89203 -0.00003 -0.00002 -0.00045 -0.00048 1.89155 A61 1.93098 -0.00016 -0.00010 0.00047 0.00036 1.93134 A62 1.96133 0.00008 -0.00011 0.00208 0.00197 1.96329 A63 1.89703 0.00005 0.00012 -0.00110 -0.00097 1.89606 A64 1.87936 -0.00003 0.00011 -0.00122 -0.00111 1.87824 A65 1.90143 0.00010 0.00001 0.00008 0.00009 1.90152 A66 2.04601 0.00015 0.00022 -0.00327 -0.00306 2.04295 A67 2.36512 -0.00040 0.00010 0.00085 0.00090 2.36602 A68 1.85563 0.00025 -0.00005 -0.00001 -0.00007 1.85555 A69 2.13133 0.00010 0.00013 -0.00124 -0.00110 2.13023 A70 1.87086 -0.00011 0.00010 -0.00098 -0.00089 1.86997 A71 2.28079 0.00001 -0.00023 0.00216 0.00193 2.28271 A72 1.86957 -0.00018 -0.00002 0.00015 0.00013 1.86970 A73 2.13190 0.00025 0.00024 -0.00154 -0.00130 2.13060 A74 2.28144 -0.00007 -0.00021 0.00126 0.00104 2.28249 A75 1.95461 -0.00022 0.00017 -0.00455 -0.00438 1.95024 A76 1.89817 -0.00022 0.00010 0.00053 0.00063 1.89880 A77 1.87749 0.00034 -0.00032 0.00443 0.00411 1.88160 A78 1.90522 0.00004 -0.00010 0.00213 0.00203 1.90725 A79 1.89696 -0.00008 0.00004 -0.00062 -0.00057 1.89639 A80 1.93157 0.00014 0.00011 -0.00198 -0.00188 1.92969 A81 1.87133 -0.00002 -0.00031 0.00311 0.00280 1.87414 A82 1.94995 -0.00046 0.00026 -0.00321 -0.00295 1.94700 A83 1.95493 -0.00008 0.00011 -0.00127 -0.00116 1.95378 A84 1.88906 0.00023 -0.00003 0.00090 0.00087 1.88993 A85 1.89370 0.00009 0.00005 -0.00042 -0.00037 1.89333 A86 1.90276 0.00026 -0.00010 0.00105 0.00094 1.90370 A87 1.89931 0.00012 0.00024 -0.00169 -0.00146 1.89785 A88 1.91943 -0.00016 -0.00041 0.00406 0.00365 1.92308 A89 1.94942 -0.00003 0.00021 -0.00277 -0.00256 1.94686 A90 1.90056 0.00003 -0.00006 0.00069 0.00063 1.90119 A91 1.88686 -0.00001 0.00011 -0.00086 -0.00076 1.88610 A92 1.90740 0.00005 -0.00007 0.00055 0.00047 1.90787 A93 1.90297 0.00006 0.00005 -0.00143 -0.00138 1.90159 A94 1.95712 -0.00008 0.00006 0.00038 0.00044 1.95755 A95 1.92337 -0.00011 -0.00034 0.00340 0.00306 1.92643 A96 1.88601 -0.00001 0.00015 -0.00186 -0.00171 1.88429 A97 1.89593 0.00002 0.00019 -0.00160 -0.00142 1.89451 A98 1.89719 0.00012 -0.00009 0.00094 0.00085 1.89803 A99 1.91607 -0.00007 0.00005 -0.00043 -0.00038 1.91569 A100 2.17274 0.00010 -0.00010 0.00088 0.00078 2.17352 A101 2.19398 -0.00003 0.00005 -0.00047 -0.00041 2.19357 A102 2.11287 0.00006 0.00023 -0.00190 -0.00167 2.11120 A103 1.88311 0.00016 -0.00004 0.00045 0.00041 1.88351 A104 2.28718 -0.00022 -0.00020 0.00147 0.00127 2.28845 A105 1.86345 0.00023 -0.00001 0.00013 0.00012 1.86358 A106 2.12619 0.00006 0.00019 -0.00147 -0.00127 2.12492 A107 2.29352 -0.00029 -0.00019 0.00135 0.00115 2.29467 A108 1.90908 -0.00009 0.00000 0.00004 0.00004 1.90912 A109 1.88455 0.00002 -0.00010 0.00034 0.00024 1.88479 A110 1.88420 0.00007 -0.00008 0.00142 0.00134 1.88554 A111 1.92466 -0.00003 0.00001 0.00010 0.00011 1.92477 A112 1.92158 0.00012 -0.00003 -0.00003 -0.00006 1.92152 A113 1.93876 -0.00009 0.00019 -0.00182 -0.00163 1.93713 A114 1.88312 0.00005 0.00014 -0.00103 -0.00090 1.88222 A115 1.94255 -0.00007 -0.00008 0.00048 0.00040 1.94296 A116 1.94684 -0.00015 -0.00018 0.00131 0.00114 1.94798 A117 1.89067 0.00007 0.00002 0.00018 0.00021 1.89088 A118 1.88864 0.00003 0.00015 -0.00132 -0.00117 1.88746 A119 1.91021 0.00008 -0.00004 0.00027 0.00023 1.91044 A120 1.89772 -0.00000 -0.00004 0.00044 0.00040 1.89811 A121 1.93355 -0.00010 0.00001 -0.00025 -0.00024 1.93331 A122 1.94836 -0.00020 -0.00015 0.00090 0.00075 1.94910 A123 1.89771 0.00006 0.00006 -0.00038 -0.00032 1.89739 A124 1.88379 0.00012 0.00015 -0.00084 -0.00069 1.88310 A125 1.90143 0.00013 -0.00002 0.00009 0.00007 1.90149 A126 1.89651 0.00002 0.00003 -0.00043 -0.00040 1.89611 A127 1.93930 0.00007 -0.00007 0.00090 0.00083 1.94013 A128 1.92767 0.00005 -0.00024 0.00235 0.00211 1.92978 A129 1.88886 -0.00000 0.00011 -0.00107 -0.00095 1.88791 A130 1.90806 -0.00005 0.00012 -0.00106 -0.00094 1.90712 A131 1.90282 -0.00010 0.00006 -0.00079 -0.00073 1.90209 A132 2.06946 -0.00057 -0.00005 -0.00091 -0.00096 2.06850 A133 2.16765 0.00058 0.00009 0.00099 0.00108 2.16873 A134 2.04393 -0.00000 0.00001 0.00016 0.00016 2.04409 A135 2.07278 -0.00004 0.00002 -0.00041 -0.00039 2.07239 A136 2.12805 -0.00002 0.00002 -0.00016 -0.00015 2.12790 A137 2.08234 0.00006 -0.00003 0.00057 0.00054 2.08287 A138 2.09762 -0.00008 0.00002 -0.00021 -0.00019 2.09743 A139 2.09010 0.00007 -0.00002 0.00012 0.00010 2.09020 A140 2.09546 0.00001 0.00000 0.00009 0.00009 2.09556 A141 2.09761 0.00004 -0.00002 0.00016 0.00014 2.09775 A142 2.08656 -0.00006 0.00001 -0.00006 -0.00006 2.08650 A143 2.09901 0.00001 0.00001 -0.00009 -0.00008 2.09893 A144 2.09477 0.00002 0.00001 -0.00007 -0.00006 2.09471 A145 2.09603 -0.00002 0.00001 -0.00005 -0.00004 2.09599 A146 2.09238 -0.00000 -0.00002 0.00013 0.00010 2.09249 A147 2.12161 0.00002 -0.00003 0.00005 0.00002 2.12163 A148 2.09121 0.00010 -0.00001 0.00061 0.00060 2.09181 A149 2.07035 -0.00012 0.00004 -0.00067 -0.00063 2.06972 A150 3.25741 -0.00304 0.00044 -0.00533 -0.00489 3.25252 A151 3.06423 -0.00017 0.00079 -0.00934 -0.00854 3.05569 D1 -0.91242 -0.00244 0.00558 -0.03881 -0.03323 -0.94565 D2 -2.73496 -0.00150 0.00222 -0.00998 -0.00776 -2.74271 D3 2.30654 -0.00227 0.00479 -0.02947 -0.02470 2.28184 D4 0.33323 -0.01117 -0.00421 0.03368 0.02942 0.36265 D5 2.99726 -0.00703 -0.00373 0.03078 0.02710 3.02436 D6 -0.11193 -0.00139 0.00340 -0.02745 -0.02406 -0.13598 D7 2.72179 -0.00145 0.00388 -0.03179 -0.02791 2.69388 D8 -2.00619 0.00212 -0.00020 0.00402 0.00384 -2.00235 D9 0.82753 0.00206 0.00027 -0.00031 -0.00002 0.82751 D10 1.11991 0.00001 0.00064 -0.00637 -0.00572 1.11420 D11 -2.32955 -0.00006 0.00112 -0.01071 -0.00957 -2.33913 D12 1.70022 0.00308 0.00044 -0.00242 -0.00197 1.69825 D13 -1.21620 0.00299 -0.00142 0.01422 0.01281 -1.20339 D14 -0.97612 -0.00081 -0.00001 -0.00007 -0.00008 -0.97620 D15 2.39065 -0.00090 -0.00187 0.01657 0.01470 2.40535 D16 0.77010 -0.00992 0.00184 -0.01785 -0.01601 0.75410 D17 -0.53081 -0.00016 0.00099 -0.01102 -0.01002 -0.54083 D18 1.49032 0.00017 0.00114 -0.01239 -0.01125 1.47907 D19 -2.65212 0.00035 0.00127 -0.01041 -0.00913 -2.66125 D20 2.35244 -0.00002 -0.00019 0.01038 0.01021 2.36265 D21 -1.90961 0.00031 -0.00004 0.00901 0.00898 -1.90063 D22 0.23113 0.00049 0.00009 0.01099 0.01110 0.24223 D23 -0.48467 0.00020 -0.00126 0.01341 0.01214 -0.47253 D24 2.86502 0.00010 -0.00172 0.01749 0.01575 2.88077 D25 2.87922 0.00005 -0.00021 -0.00541 -0.00562 2.87359 D26 -0.05428 -0.00005 -0.00068 -0.00134 -0.00201 -0.05628 D27 0.24507 -0.00012 0.00143 -0.01799 -0.01658 0.22849 D28 -2.88348 -0.00017 0.00097 -0.01579 -0.01484 -2.89832 D29 -3.12544 0.00004 0.00039 0.00090 0.00129 -3.12415 D30 0.02920 -0.00001 -0.00007 0.00311 0.00303 0.03222 D31 -2.78843 0.00021 0.00074 0.00288 0.00361 -2.78482 D32 0.05903 0.00009 0.00116 -0.00092 0.00024 0.05927 D33 0.55206 0.00015 -0.00012 0.00377 0.00364 0.55571 D34 -2.88367 0.00004 0.00030 -0.00003 0.00028 -2.88339 D35 -0.04212 -0.00011 -0.00123 0.00287 0.00164 -0.04048 D36 3.11562 -0.00008 -0.00110 0.00388 0.00279 3.11840 D37 2.91971 -0.00000 -0.00036 0.00133 0.00097 2.92068 D38 -0.20574 0.00003 -0.00023 0.00235 0.00212 -0.20363 D39 0.10468 0.00022 0.00066 -0.00057 0.00009 0.10477 D40 -2.05185 -0.00000 0.00060 -0.00137 -0.00077 -2.05263 D41 2.15235 0.00002 0.00063 -0.00187 -0.00125 2.15110 D42 -2.81892 0.00018 -0.00033 0.00087 0.00054 -2.81838 D43 1.30773 -0.00004 -0.00039 0.00006 -0.00032 1.30741 D44 -0.77126 -0.00002 -0.00036 -0.00044 -0.00080 -0.77205 D45 0.71418 -0.00004 -0.00010 0.00171 0.00163 0.71581 D46 -1.33512 0.00008 0.00018 -0.00038 -0.00020 -1.33532 D47 2.82613 0.00010 0.00002 0.00116 0.00119 2.82732 D48 -2.47365 0.00036 0.00139 -0.00622 -0.00481 -2.47846 D49 1.76023 0.00048 0.00167 -0.00831 -0.00664 1.75359 D50 -0.36170 0.00050 0.00150 -0.00677 -0.00525 -0.36695 D51 0.17192 0.00041 -0.00020 0.00202 0.00180 0.17372 D52 -3.13343 0.00040 0.00116 -0.00984 -0.00868 3.14107 D53 -2.93091 0.00008 -0.00145 0.00878 0.00732 -2.92360 D54 0.04691 0.00007 -0.00009 -0.00309 -0.00317 0.04375 D55 0.02675 -0.00028 -0.00184 0.01494 0.01308 0.03983 D56 -3.13470 -0.00039 -0.00147 0.01182 0.01033 -3.12437 D57 3.12679 0.00008 -0.00051 0.00788 0.00736 3.13415 D58 -0.03466 -0.00003 -0.00014 0.00476 0.00461 -0.03004 D59 2.89164 0.00001 0.00202 -0.01542 -0.01342 2.87822 D60 -0.04158 -0.00007 0.00028 0.00029 0.00057 -0.04101 D61 -0.26054 0.00031 0.00096 -0.00565 -0.00471 -0.26525 D62 3.08943 0.00022 -0.00078 0.01007 0.00927 3.09870 D63 0.02088 0.00005 -0.00037 0.00262 0.00226 0.02314 D64 3.14015 0.00010 0.00027 -0.00309 -0.00281 3.13734 D65 -3.11112 -0.00020 0.00058 -0.00619 -0.00563 -3.11675 D66 0.00816 -0.00015 0.00122 -0.01190 -0.01070 -0.00254 D67 -0.03464 -0.00008 0.00241 -0.02409 -0.02168 -0.05632 D68 2.07248 -0.00032 0.00246 -0.02395 -0.02149 2.05099 D69 -2.11794 -0.00008 0.00246 -0.02348 -0.02102 -2.13896 D70 3.09528 0.00023 0.00125 -0.01333 -0.01208 3.08320 D71 -1.08078 -0.00001 0.00130 -0.01319 -0.01189 -1.09268 D72 1.01198 0.00023 0.00130 -0.01272 -0.01142 1.00056 D73 0.08135 0.00055 -0.00014 0.00437 0.00423 0.08558 D74 2.10096 0.00034 -0.00006 0.00286 0.00280 2.10376 D75 -2.05531 0.00002 -0.00028 0.00182 0.00154 -2.05377 D76 -3.01598 0.00054 -0.00011 0.00599 0.00588 -3.01009 D77 -0.99637 0.00034 -0.00003 0.00449 0.00446 -0.99192 D78 1.13054 0.00002 -0.00025 0.00344 0.00320 1.13374 D79 -3.11582 -0.00012 -0.00036 0.00175 0.00138 -3.11444 D80 -0.00290 -0.00001 -0.00020 0.00104 0.00085 -0.00205 D81 -0.01270 -0.00012 -0.00039 0.00028 -0.00010 -0.01280 D82 3.10022 -0.00002 -0.00022 -0.00042 -0.00064 3.09958 D83 -0.03734 0.00008 0.00016 0.00018 0.00035 -0.03700 D84 3.11141 0.00011 0.00079 -0.00157 -0.00077 3.11064 D85 3.14071 0.00006 0.00020 0.00144 0.00164 -3.14084 D86 0.00628 0.00009 0.00082 -0.00030 0.00052 0.00680 D87 0.01413 0.00011 -0.00019 -0.00015 -0.00034 0.01379 D88 -3.09836 0.00000 -0.00036 0.00053 0.00018 -3.09818 D89 3.07835 0.00022 -0.00001 0.00288 0.00287 3.08122 D90 -0.03414 0.00011 -0.00017 0.00356 0.00339 -0.03075 D91 -0.00986 -0.00005 0.00070 -0.00005 0.00065 -0.00921 D92 3.12562 0.00002 0.00023 0.00059 0.00082 3.12644 D93 -3.07713 -0.00018 0.00053 -0.00306 -0.00254 -3.07967 D94 0.05835 -0.00011 0.00005 -0.00242 -0.00237 0.05598 D95 0.11030 0.00012 0.00107 -0.01676 -0.01570 0.09460 D96 2.20510 0.00005 0.00102 -0.01642 -0.01540 2.18970 D97 -1.98057 -0.00001 0.00115 -0.01759 -0.01645 -1.99702 D98 -3.12053 0.00025 0.00127 -0.01320 -0.01193 -3.13246 D99 -1.02573 0.00018 0.00123 -0.01286 -0.01163 -1.03736 D100 1.07178 0.00012 0.00135 -0.01403 -0.01268 1.05910 D101 1.12345 0.00023 0.00442 0.05382 0.05823 1.18169 D102 -1.94576 0.00003 0.00353 0.04981 0.05335 -1.89241 D103 -0.95128 0.00063 0.00437 0.05580 0.06016 -0.89112 D104 2.26269 0.00042 0.00349 0.05180 0.05528 2.31797 D105 -3.03356 0.00034 0.00420 0.05812 0.06232 -2.97124 D106 0.18041 0.00013 0.00332 0.05412 0.05744 0.23785 D107 0.00770 0.00007 0.00078 -0.00355 -0.00277 0.00493 D108 3.13120 0.00004 0.00063 -0.00470 -0.00407 3.12713 D109 -3.11930 0.00001 0.00026 -0.00104 -0.00079 -3.12009 D110 0.00420 -0.00002 0.00011 -0.00219 -0.00208 0.00212 D111 3.10250 -0.00005 -0.00099 0.00683 0.00584 3.10834 D112 -1.08654 0.00002 -0.00091 0.00659 0.00569 -1.08086 D113 1.04151 0.00003 -0.00117 0.00920 0.00803 1.04954 D114 -1.04408 0.00004 -0.00103 0.00808 0.00705 -1.03703 D115 1.05006 0.00012 -0.00095 0.00785 0.00690 1.05696 D116 -3.10507 0.00012 -0.00121 0.01046 0.00925 -3.09583 D117 1.05376 -0.00016 -0.00101 0.00591 0.00490 1.05866 D118 -3.13529 -0.00009 -0.00092 0.00568 0.00475 -3.13054 D119 -1.00724 -0.00008 -0.00119 0.00828 0.00710 -1.00014 D120 -3.02428 -0.00009 0.00090 -0.01121 -0.01031 -3.03458 D121 -0.95422 -0.00011 0.00095 -0.01131 -0.01037 -0.96459 D122 1.16146 -0.00010 0.00101 -0.01199 -0.01098 1.15048 D123 1.11163 -0.00016 0.00087 -0.01249 -0.01161 1.10001 D124 -3.10150 -0.00018 0.00092 -0.01259 -0.01167 -3.11318 D125 -0.98582 -0.00017 0.00098 -0.01327 -0.01229 -0.99811 D126 -0.96570 0.00012 0.00088 -0.00938 -0.00850 -0.97420 D127 1.10436 0.00010 0.00093 -0.00949 -0.00856 1.09580 D128 -3.06315 0.00011 0.00099 -0.01016 -0.00917 -3.07232 D129 -2.99884 0.00005 0.00292 -0.01916 -0.01624 -3.01507 D130 -0.92026 -0.00000 0.00300 -0.02050 -0.01750 -0.93776 D131 1.20935 0.00006 0.00287 -0.01860 -0.01574 1.19361 D132 -0.91590 -0.00002 0.00294 -0.01869 -0.01575 -0.93164 D133 1.16268 -0.00007 0.00302 -0.02003 -0.01701 1.14566 D134 -2.99089 -0.00000 0.00289 -0.01813 -0.01525 -3.00614 D135 1.20446 0.00000 0.00301 -0.02046 -0.01745 1.18701 D136 -3.00016 -0.00005 0.00309 -0.02180 -0.01871 -3.01887 D137 -0.87054 0.00002 0.00296 -0.01990 -0.01695 -0.88749 D138 0.00822 -0.00001 0.00031 -0.00442 -0.00411 0.00411 D139 -3.10844 -0.00008 -0.00042 0.00202 0.00161 -3.10683 D140 3.12764 -0.00013 0.00073 -0.00795 -0.00723 3.12041 D141 0.01098 -0.00019 0.00000 -0.00151 -0.00152 0.00946 D142 -3.01900 -0.00022 0.00147 -0.01263 -0.01116 -3.03016 D143 -0.95195 -0.00021 0.00140 -0.01143 -0.01004 -0.96199 D144 1.18862 -0.00027 0.00154 -0.01335 -0.01182 1.17681 D145 1.16116 0.00017 0.00131 -0.01182 -0.01051 1.15065 D146 -3.05497 0.00018 0.00123 -0.01062 -0.00939 -3.06436 D147 -0.91440 0.00012 0.00137 -0.01254 -0.01117 -0.92557 D148 -0.94718 0.00002 0.00121 -0.01031 -0.00910 -0.95628 D149 1.11987 0.00004 0.00113 -0.00911 -0.00798 1.11189 D150 -3.02275 -0.00003 0.00128 -0.01103 -0.00975 -3.03250 D151 -3.14110 0.00023 0.00056 -0.00813 -0.00757 3.13451 D152 -1.06061 0.00024 0.00038 -0.00590 -0.00552 -1.06613 D153 1.06032 0.00017 0.00014 -0.00426 -0.00412 1.05620 D154 -1.00383 -0.00015 0.00077 -0.01205 -0.01129 -1.01512 D155 1.07666 -0.00014 0.00059 -0.00983 -0.00923 1.06742 D156 -3.08559 -0.00021 0.00035 -0.00819 -0.00784 -3.09343 D157 1.08324 -0.00014 0.00082 -0.01269 -0.01187 1.07137 D158 -3.11946 -0.00013 0.00065 -0.01047 -0.00981 -3.12927 D159 -0.99852 -0.00019 0.00041 -0.00883 -0.00842 -1.00694 D160 -3.12586 -0.00011 -0.00100 0.00167 0.00067 -3.12519 D161 -1.03798 -0.00013 -0.00074 -0.00137 -0.00211 -1.04009 D162 1.07790 -0.00011 -0.00105 0.00246 0.00141 1.07931 D163 1.03760 -0.00000 -0.00104 0.00489 0.00385 1.04144 D164 3.12548 -0.00003 -0.00078 0.00185 0.00107 3.12655 D165 -1.04182 -0.00000 -0.00110 0.00568 0.00459 -1.03723 D166 -1.05443 -0.00009 -0.00101 0.00386 0.00285 -1.05158 D167 1.03345 -0.00011 -0.00075 0.00082 0.00007 1.03352 D168 -3.13385 -0.00009 -0.00107 0.00466 0.00359 -3.13026 D169 0.00220 -0.00003 -0.00093 0.00021 -0.00071 0.00149 D170 -3.13247 -0.00011 -0.00040 -0.00050 -0.00090 -3.13336 D171 -3.13126 0.00001 -0.00022 -0.00175 -0.00197 -3.13323 D172 0.01726 -0.00007 0.00031 -0.00246 -0.00215 0.01511 D173 3.12282 -0.00003 0.00018 -0.00057 -0.00039 3.12243 D174 -1.08829 0.00004 0.00025 -0.00071 -0.00046 -1.08875 D175 1.05073 -0.00002 0.00001 0.00093 0.00094 1.05167 D176 1.05280 0.00001 0.00029 -0.00107 -0.00078 1.05202 D177 3.12487 0.00009 0.00036 -0.00121 -0.00085 3.12403 D178 -1.01929 0.00003 0.00013 0.00043 0.00056 -1.01874 D179 -1.09262 0.00007 0.00006 0.00118 0.00124 -1.09137 D180 0.97946 0.00014 0.00014 0.00104 0.00117 0.98063 D181 3.11848 0.00008 -0.00010 0.00268 0.00257 3.12105 D182 -3.12495 0.00005 -0.00028 0.00167 0.00139 -3.12357 D183 -1.04048 0.00006 -0.00022 0.00132 0.00110 -1.03939 D184 1.08194 0.00002 -0.00034 0.00187 0.00153 1.08347 D185 -1.03999 -0.00006 -0.00033 0.00198 0.00165 -1.03834 D186 1.04448 -0.00005 -0.00027 0.00163 0.00136 1.04584 D187 -3.11628 -0.00009 -0.00039 0.00218 0.00179 -3.11449 D188 1.09535 0.00001 -0.00023 0.00077 0.00054 1.09589 D189 -3.10336 0.00002 -0.00017 0.00042 0.00025 -3.10311 D190 -0.98094 -0.00002 -0.00029 0.00098 0.00069 -0.98025 D191 -3.11845 -0.00003 -0.00117 0.01028 0.00912 -3.10934 D192 -1.04215 0.00002 -0.00105 0.00924 0.00819 -1.03396 D193 1.07186 -0.00002 -0.00119 0.01043 0.00925 1.08111 D194 1.08176 -0.00003 -0.00111 0.00940 0.00829 1.09005 D195 -3.12512 0.00002 -0.00099 0.00835 0.00736 -3.11775 D196 -1.01111 -0.00002 -0.00113 0.00955 0.00842 -1.00269 D197 -1.05537 -0.00001 -0.00123 0.01052 0.00929 -1.04607 D198 1.02094 0.00004 -0.00111 0.00948 0.00837 1.02931 D199 3.13495 -0.00000 -0.00125 0.01067 0.00942 -3.13881 D200 0.04718 -0.00009 -0.00063 -0.00023 -0.00086 0.04632 D201 -3.08790 -0.00013 -0.00074 -0.00017 -0.00091 -3.08881 D202 3.12153 0.00013 0.00019 0.00352 0.00371 3.12524 D203 -0.01356 0.00009 0.00008 0.00359 0.00367 -0.00989 D204 3.08395 0.00008 0.00074 0.00028 0.00102 3.08497 D205 -0.05100 0.00012 0.00074 0.00149 0.00223 -0.04877 D206 0.01377 -0.00010 -0.00013 -0.00363 -0.00376 0.01001 D207 -3.12118 -0.00006 -0.00013 -0.00242 -0.00255 -3.12373 D208 -3.13998 -0.00002 0.00007 -0.00167 -0.00159 -3.14157 D209 0.00392 -0.00001 0.00001 -0.00125 -0.00123 0.00268 D210 0.00815 -0.00006 -0.00004 -0.00160 -0.00163 0.00652 D211 -3.13114 -0.00005 -0.00010 -0.00118 -0.00127 -3.13241 D212 -3.13965 -0.00002 -0.00005 0.00031 0.00026 -3.13940 D213 0.00599 -0.00006 -0.00006 -0.00118 -0.00124 0.00475 D214 0.00424 -0.00002 -0.00011 0.00073 0.00062 0.00486 D215 -3.13330 -0.00005 -0.00013 -0.00076 -0.00089 -3.13419 D216 3.13320 0.00004 0.00008 0.00110 0.00117 3.13437 D217 -0.00575 0.00005 0.00002 0.00113 0.00115 -0.00461 D218 -0.00434 0.00001 0.00006 -0.00039 -0.00033 -0.00467 D219 3.13990 0.00001 0.00000 -0.00036 -0.00036 3.13954 D220 -0.00443 0.00003 0.00008 0.00136 0.00144 -0.00299 D221 3.13060 -0.00000 0.00008 0.00017 0.00025 3.13085 D222 3.13980 0.00004 0.00002 0.00139 0.00141 3.14121 D223 -0.00836 0.00000 0.00003 0.00020 0.00022 -0.00813 Item Value Threshold Converged? Maximum Force 0.011166 0.000450 NO RMS Force 0.001136 0.000300 NO Maximum Displacement 0.190708 0.001800 NO RMS Displacement 0.033695 0.001200 NO Predicted change in Energy=-1.154236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.772232 -0.655289 0.123781 2 16 0 -1.694581 0.603393 -1.529447 3 16 0 -4.462413 -0.308604 -0.007803 4 16 0 -3.711419 0.931039 1.436200 5 16 0 -1.916635 0.042020 1.926824 6 7 0 1.748289 -0.280794 1.161160 7 7 0 0.801984 -1.672741 2.554312 8 7 0 1.617966 -0.642442 -1.318999 9 7 0 0.285158 -2.023908 -2.353502 10 7 0 1.378110 1.710790 -0.423857 11 7 0 0.111556 3.475190 -0.135200 12 5 0 2.138615 0.337663 -0.219121 13 6 0 0.632485 -1.048986 1.350707 14 6 0 2.574715 -0.370201 2.276668 15 1 0 3.509781 0.176449 2.342267 16 6 0 1.988072 -1.231448 3.146963 17 1 0 2.308279 -1.583015 4.120875 18 6 0 0.050770 -2.843053 3.119049 19 6 0 -0.920022 -3.416539 2.081763 20 1 0 -1.415904 -4.288916 2.536039 21 1 0 -1.687741 -2.693794 1.773278 22 1 0 -0.364701 -3.756165 1.190058 23 6 0 -0.678639 -2.418583 4.402323 24 1 0 -1.135036 -3.307133 4.867792 25 1 0 0.031842 -1.982285 5.124145 26 1 0 -1.465970 -1.683148 4.182584 27 6 0 1.078518 -3.946502 3.450748 28 1 0 0.530117 -4.855277 3.742059 29 1 0 1.699468 -4.177023 2.569810 30 1 0 1.736091 -3.671054 4.289362 31 6 0 0.402775 -1.253906 -1.236346 32 6 0 2.237037 -0.985341 -2.514880 33 1 0 3.215043 -0.601693 -2.787985 34 6 0 1.409466 -1.849899 -3.161207 35 1 0 1.527983 -2.372968 -4.103454 36 6 0 -0.825392 -2.944860 -2.748348 37 6 0 -1.905505 -3.028941 -1.664554 38 1 0 -2.622689 -3.806638 -1.974086 39 1 0 -1.480403 -3.318785 -0.691672 40 1 0 -2.448001 -2.080199 -1.551044 41 6 0 -1.455097 -2.430527 -4.054025 42 1 0 -2.268057 -3.113466 -4.347893 43 1 0 -1.872444 -1.421908 -3.903323 44 1 0 -0.719517 -2.401829 -4.874329 45 6 0 -0.223685 -4.347126 -2.953844 46 1 0 -1.023831 -5.037996 -3.262092 47 1 0 0.551871 -4.355759 -3.734988 48 1 0 0.216830 -4.717870 -2.012595 49 6 0 0.590809 2.359700 0.438471 50 1 0 0.357351 2.012390 1.439479 51 6 0 1.390668 2.432254 -1.603711 52 1 0 1.968712 2.094262 -2.459597 53 6 0 0.601954 3.533176 -1.431234 54 1 0 0.341360 4.342147 -2.104025 55 6 0 -0.861605 4.456154 0.444789 56 6 0 -1.159485 4.077699 1.897935 57 1 0 -1.858723 4.823295 2.303806 58 1 0 -1.633954 3.084942 1.964401 59 1 0 -0.246656 4.090707 2.516261 60 6 0 -0.224536 5.852434 0.378046 61 1 0 -0.922045 6.581024 0.818397 62 1 0 0.719096 5.878831 0.945801 63 1 0 -0.025613 6.159524 -0.660634 64 6 0 -2.150880 4.398497 -0.391065 65 1 0 -2.861588 5.140111 0.006468 66 1 0 -1.951881 4.644721 -1.447149 67 1 0 -2.603388 3.395264 -0.336051 68 6 0 3.745166 0.542875 -0.319951 69 6 0 4.569963 -0.603664 -0.370531 70 1 0 4.096697 -1.594224 -0.384608 71 6 0 5.964707 -0.510411 -0.395260 72 1 0 6.575503 -1.416513 -0.434444 73 6 0 6.579123 0.750977 -0.366369 74 1 0 7.669087 0.832195 -0.387500 75 6 0 5.787577 1.902550 -0.307287 76 1 0 6.258401 2.889077 -0.277614 77 6 0 4.387803 1.794205 -0.282794 78 1 0 3.792081 2.711549 -0.226097 79 16 0 -3.758080 0.535593 -1.741131 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0863923 0.0720053 0.0621440 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7408.8602777333 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187275 LenP2D= 359437. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.46D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999967 0.001603 0.001473 0.007783 Ang= 0.93 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73270092. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 168. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3730 3566. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1756. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2336 736. EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.02437 SCF Done: E(RMN15L) = -4904.30928323 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187275 LenP2D= 359437. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001102694 0.000560227 -0.001187262 2 16 -0.002734484 -0.000505063 -0.000059303 3 16 -0.000383821 0.000641623 -0.002918742 4 16 0.001378220 -0.000041700 0.000080783 5 16 -0.000107243 -0.000121955 0.001164033 6 7 -0.000141930 0.000477768 -0.000769938 7 7 0.000622177 0.000183756 0.000409770 8 7 0.000483338 0.000257282 -0.000166131 9 7 -0.000086389 0.000202492 0.000130360 10 7 -0.000800715 0.000181640 0.000011295 11 7 -0.000354787 -0.000478994 0.000117440 12 5 0.000362446 0.000655033 0.000088174 13 6 -0.000826626 -0.001012643 0.000413055 14 6 0.000200800 -0.000559578 0.000123438 15 1 0.000122157 0.000431603 0.000091068 16 6 -0.000031766 -0.000423485 -0.000354924 17 1 -0.000049151 0.000354313 -0.000122665 18 6 -0.000157976 -0.000159252 -0.000042057 19 6 0.000364270 -0.000253179 0.000249154 20 1 0.000031439 0.000003620 0.000050966 21 1 -0.000064063 0.000112402 0.000090517 22 1 -0.000450165 0.000390919 -0.000099245 23 6 -0.000617211 -0.000041691 -0.000028519 24 1 0.000199231 -0.000037441 -0.000144869 25 1 0.000085626 0.000148211 0.000022749 26 1 0.000254844 0.000205476 0.000244514 27 6 0.000151029 0.000570542 0.000381952 28 1 -0.000022293 -0.000136502 0.000062805 29 1 -0.000099333 -0.000033562 -0.000145465 30 1 -0.000061944 -0.000349075 -0.000013512 31 6 -0.000763034 -0.000975525 -0.000707209 32 6 -0.000386406 -0.000860061 0.000121397 33 1 0.000264808 -0.000318503 -0.000215158 34 6 0.000198167 0.000525411 0.000335058 35 1 0.000352896 -0.000069263 -0.000245363 36 6 -0.000430277 0.000114585 0.000031875 37 6 -0.000672109 0.000048720 0.000177783 38 1 0.000183644 0.000103227 -0.000113507 39 1 0.000334072 -0.000350871 -0.000302772 40 1 0.000242761 -0.000006841 0.000266504 41 6 0.000401914 -0.000325231 0.000009015 42 1 0.000041974 -0.000088923 -0.000143922 43 1 -0.000060487 0.000242619 0.000121583 44 1 -0.000165876 0.000039322 -0.000120056 45 6 0.000367557 0.000156226 0.000827434 46 1 -0.000097848 0.000052897 0.000017360 47 1 -0.000028886 -0.000145923 -0.000045293 48 1 0.000032175 -0.000091050 -0.000470564 49 6 0.000598422 0.000151141 -0.000367326 50 1 -0.000269668 0.000064920 0.000266190 51 6 -0.000016895 0.000467120 0.000489447 52 1 0.000314007 -0.000190323 -0.000249437 53 6 -0.000342093 0.000480131 0.000403074 54 1 0.000331055 -0.000122002 -0.000347877 55 6 0.000169034 0.000121102 0.000051435 56 6 -0.000348729 0.000103425 0.000167998 57 1 -0.000056832 -0.000029790 0.000006205 58 1 0.000274926 0.000240942 -0.000309909 59 1 0.000094171 -0.000179872 -0.000156442 60 6 -0.000038618 0.000348197 -0.000444684 61 1 -0.000029879 0.000003397 0.000116326 62 1 -0.000001586 -0.000121855 0.000073735 63 1 0.000177976 -0.000090746 0.000213500 64 6 -0.000142970 -0.000316024 -0.000406151 65 1 0.000070979 0.000056353 0.000137330 66 1 -0.000230122 0.000061817 0.000208131 67 1 0.000176068 0.000010041 0.000177746 68 6 0.000378397 -0.000534481 0.000096994 69 6 -0.000489589 0.000633831 0.000245010 70 1 0.000068747 0.000209609 0.000074780 71 6 -0.000255711 0.000032517 -0.000244757 72 1 0.000176011 0.000020770 0.000154153 73 6 0.000012111 -0.000187306 0.000099037 74 1 0.000107933 0.000175952 -0.000018247 75 6 -0.000101916 -0.000106101 0.000134262 76 1 -0.000014065 0.000063058 -0.000185434 77 6 0.000023540 0.000071386 0.000199770 78 1 -0.000272413 -0.000414140 -0.000259322 79 16 0.001454290 -0.000296672 0.002450857 ------------------------------------------------------------------- Cartesian Forces: Max 0.002918742 RMS 0.000466217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010460952 RMS 0.000928252 Search for a local minimum. Step number 24 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 19 18 20 21 22 24 23 DE= 4.66D-05 DEPred=-1.15D-04 R=-4.03D-01 Trust test=-4.03D-01 RLast= 1.97D-01 DXMaxT set to 1.50D-01 ITU= -1 1 1 0 1 -1 1 0 -1 1 -1 0 0 0 -1 1 -1 0 1 0 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.00333 0.00339 0.00390 0.00404 Eigenvalues --- 0.00435 0.00440 0.00471 0.00522 0.00586 Eigenvalues --- 0.00623 0.00680 0.00846 0.01047 0.01257 Eigenvalues --- 0.01266 0.01381 0.01466 0.01522 0.01664 Eigenvalues --- 0.01727 0.01842 0.01907 0.02145 0.02208 Eigenvalues --- 0.02224 0.02246 0.02274 0.02282 0.02290 Eigenvalues --- 0.02302 0.02328 0.02478 0.02511 0.02516 Eigenvalues --- 0.02552 0.02587 0.02596 0.02602 0.02704 Eigenvalues --- 0.02983 0.03139 0.03384 0.03627 0.04546 Eigenvalues --- 0.04599 0.04726 0.04895 0.05081 0.05319 Eigenvalues --- 0.05375 0.05419 0.05446 0.05468 0.05494 Eigenvalues --- 0.05526 0.05553 0.05600 0.05611 0.05617 Eigenvalues --- 0.05621 0.05714 0.05756 0.05767 0.05804 Eigenvalues --- 0.05835 0.05842 0.05862 0.05904 0.05944 Eigenvalues --- 0.06034 0.06079 0.06186 0.06451 0.07015 Eigenvalues --- 0.07930 0.08226 0.10543 0.11784 0.12677 Eigenvalues --- 0.13447 0.14388 0.14927 0.15042 0.15090 Eigenvalues --- 0.15348 0.15501 0.15625 0.15796 0.15842 Eigenvalues --- 0.15941 0.15961 0.15989 0.15992 0.15994 Eigenvalues --- 0.15996 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16008 0.16012 0.16019 0.16037 Eigenvalues --- 0.16051 0.16074 0.16199 0.16251 0.16353 Eigenvalues --- 0.16590 0.16852 0.17067 0.18174 0.18482 Eigenvalues --- 0.19589 0.21223 0.21849 0.21997 0.22008 Eigenvalues --- 0.22438 0.22865 0.22875 0.23167 0.23474 Eigenvalues --- 0.23572 0.23684 0.24305 0.24610 0.24951 Eigenvalues --- 0.25563 0.25705 0.26330 0.27324 0.28444 Eigenvalues --- 0.29044 0.29134 0.29143 0.29259 0.29726 Eigenvalues --- 0.29931 0.30026 0.30106 0.30151 0.30784 Eigenvalues --- 0.31068 0.31833 0.32005 0.32786 0.33002 Eigenvalues --- 0.33481 0.34874 0.40231 0.41223 0.42125 Eigenvalues --- 0.42605 0.44284 0.44409 0.45680 0.46648 Eigenvalues --- 0.46895 0.47998 0.48079 0.48484 0.49276 Eigenvalues --- 0.49862 0.50647 0.50989 0.51051 0.51249 Eigenvalues --- 0.51286 0.51309 0.51313 0.51325 0.51335 Eigenvalues --- 0.51341 0.51345 0.51354 0.51376 0.51381 Eigenvalues --- 0.51385 0.51395 0.51404 0.51423 0.51440 Eigenvalues --- 0.51457 0.51469 0.51475 0.51514 0.51540 Eigenvalues --- 0.51581 0.51708 0.51786 0.52849 0.53550 Eigenvalues --- 0.54704 0.56056 0.56485 0.57173 0.57588 Eigenvalues --- 0.57604 0.57629 0.57642 0.57669 0.57680 Eigenvalues --- 0.57698 0.57723 0.57737 0.57800 0.57828 Eigenvalues --- 0.58170 0.72017 0.89656 1.61490 3.79442 Eigenvalues --- 1643.23433 RFO step: Lambda=-1.60786382D-04 EMin= 2.91223492D-03 Quartic linear search produced a step of -0.60502. Iteration 1 RMS(Cart)= 0.02739503 RMS(Int)= 0.00029213 Iteration 2 RMS(Cart)= 0.00048946 RMS(Int)= 0.00000607 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29603 -0.00138 -0.00133 -0.00005 -0.00138 4.29465 R2 4.24531 -0.00085 -0.00048 -0.00388 -0.00435 4.24096 R3 3.60218 0.00023 0.00105 -0.00015 0.00090 3.60308 R4 3.57999 -0.00024 -0.00164 0.00013 -0.00151 3.57847 R5 3.92201 -0.00042 -0.00111 -0.00062 -0.00172 3.92028 R6 3.86626 -0.00168 0.00297 -0.00125 0.00171 3.86797 R7 3.89683 0.00028 -0.00200 -0.00167 -0.00367 3.89316 R8 2.95186 0.00009 0.00025 -0.00048 -0.00023 2.95163 R9 2.58490 0.00121 0.00093 0.00098 0.00190 2.58679 R10 2.62891 -0.00039 -0.00034 -0.00004 -0.00039 2.62853 R11 2.58172 0.00105 -0.00021 0.00178 0.00157 2.58328 R12 2.64074 0.00008 -0.00002 0.00013 0.00012 2.64086 R13 2.83640 0.00057 0.00028 0.00095 0.00124 2.83764 R14 2.95270 0.00080 0.00094 0.00084 0.00179 2.95449 R15 2.57545 0.00036 0.00037 0.00055 0.00093 2.57637 R16 2.62594 0.00028 -0.00041 0.00065 0.00024 2.62619 R17 2.57362 0.00048 0.00037 -0.00050 -0.00013 2.57349 R18 2.63665 0.00018 0.00049 0.00018 0.00067 2.63732 R19 2.82663 0.00034 0.00110 -0.00052 0.00058 2.82721 R20 2.99136 -0.00015 -0.00017 -0.00031 -0.00048 2.99088 R21 2.52442 -0.00008 -0.00079 0.00128 0.00049 2.52491 R22 2.61352 -0.00033 -0.00050 0.00002 -0.00049 2.61303 R23 2.53752 0.00015 -0.00050 0.00139 0.00089 2.53840 R24 2.62091 -0.00002 -0.00023 0.00018 -0.00004 2.62086 R25 2.83189 -0.00007 -0.00037 0.00032 -0.00005 2.83184 R26 3.06653 -0.00032 -0.00083 0.00041 -0.00043 3.06611 R27 2.05057 0.00034 -0.00023 0.00103 0.00079 2.05137 R28 2.56565 -0.00037 -0.00039 -0.00032 -0.00071 2.56495 R29 2.04810 0.00020 -0.00017 0.00080 0.00063 2.04873 R30 2.89522 -0.00023 -0.00001 -0.00074 -0.00075 2.89447 R31 2.90244 0.00014 0.00020 -0.00001 0.00019 2.90263 R32 2.91771 0.00021 0.00007 0.00097 0.00104 2.91875 R33 2.08154 0.00004 -0.00058 0.00089 0.00031 2.08185 R34 2.07605 -0.00010 -0.00037 0.00033 -0.00003 2.07602 R35 2.08630 -0.00051 -0.00030 -0.00020 -0.00051 2.08579 R36 2.08254 -0.00019 -0.00042 0.00029 -0.00013 2.08242 R37 2.08399 0.00012 -0.00035 0.00077 0.00042 2.08441 R38 2.07787 -0.00040 -0.00051 0.00013 -0.00039 2.07749 R39 2.07997 0.00011 -0.00041 0.00086 0.00046 2.08043 R40 2.08279 -0.00008 -0.00046 0.00055 0.00009 2.08288 R41 2.08003 -0.00033 -0.00040 -0.00006 -0.00045 2.07957 R42 2.05126 0.00008 -0.00024 0.00092 0.00068 2.05194 R43 2.57036 -0.00048 -0.00054 0.00033 -0.00021 2.57015 R44 2.04883 0.00030 -0.00022 0.00104 0.00082 2.04965 R45 2.89586 -0.00004 0.00119 -0.00140 -0.00020 2.89566 R46 2.90665 0.00023 0.00070 -0.00024 0.00047 2.90712 R47 2.90958 0.00042 -0.00028 0.00218 0.00190 2.91148 R48 2.08297 -0.00015 -0.00044 0.00042 -0.00002 2.08295 R49 2.07975 -0.00054 -0.00092 0.00023 -0.00069 2.07905 R50 2.07638 -0.00035 -0.00071 0.00058 -0.00013 2.07625 R51 2.08185 -0.00000 -0.00033 0.00048 0.00015 2.08200 R52 2.08230 -0.00007 0.00008 0.00021 0.00029 2.08260 R53 2.08282 -0.00012 -0.00073 0.00067 -0.00006 2.08276 R54 2.08089 -0.00003 -0.00069 0.00099 0.00030 2.08119 R55 2.08020 -0.00003 -0.00026 0.00043 0.00017 2.08037 R56 2.08509 -0.00036 -0.00018 -0.00019 -0.00037 2.08472 R57 2.05028 0.00038 -0.00022 0.00123 0.00101 2.05129 R58 2.05356 0.00034 -0.00020 0.00115 0.00095 2.05451 R59 2.57991 -0.00008 0.00029 -0.00071 -0.00041 2.57949 R60 2.04841 0.00038 -0.00020 0.00120 0.00100 2.04941 R61 2.89295 -0.00009 -0.00011 0.00038 0.00027 2.89321 R62 2.90300 0.00011 0.00006 0.00036 0.00041 2.90341 R63 2.90564 0.00018 -0.00022 0.00084 0.00062 2.90625 R64 2.07834 0.00005 -0.00043 0.00074 0.00031 2.07865 R65 2.08308 -0.00040 -0.00067 0.00054 -0.00013 2.08295 R66 2.08363 -0.00019 -0.00046 0.00034 -0.00012 2.08352 R67 2.07979 -0.00003 -0.00040 0.00060 0.00020 2.07999 R68 2.08169 -0.00011 -0.00045 0.00048 0.00003 2.08172 R69 2.08104 0.00003 -0.00039 0.00059 0.00020 2.08124 R70 2.08139 -0.00013 -0.00048 0.00050 0.00001 2.08140 R71 2.08345 -0.00031 -0.00045 0.00028 -0.00017 2.08329 R72 2.08236 0.00015 -0.00014 0.00012 -0.00002 2.08233 R73 2.67074 0.00014 -0.00010 0.00041 0.00031 2.67105 R74 2.65921 -0.00019 -0.00018 0.00026 0.00008 2.65929 R75 2.07473 -0.00004 -0.00042 0.00099 0.00057 2.07531 R76 2.64198 0.00005 -0.00025 0.00038 0.00012 2.64210 R77 2.06632 0.00023 -0.00025 0.00099 0.00073 2.06705 R78 2.65198 -0.00000 -0.00034 0.00073 0.00039 2.65237 R79 2.06583 0.00021 -0.00030 0.00102 0.00072 2.06655 R80 2.64302 0.00009 -0.00015 0.00038 0.00023 2.64325 R81 2.06646 0.00019 -0.00031 0.00100 0.00069 2.06715 R82 2.65350 -0.00009 -0.00026 0.00046 0.00020 2.65370 R83 2.06976 0.00046 -0.00025 0.00104 0.00079 2.07055 A1 1.77739 -0.00223 0.00741 -0.00137 0.00601 1.78340 A2 2.64964 0.00338 -0.00058 0.00672 0.00617 2.65580 A3 1.47513 0.00106 -0.00445 0.00118 -0.00323 1.47190 A4 1.49363 0.00026 0.00054 -0.00421 -0.00368 1.48996 A5 1.51054 0.00043 -0.00080 0.00122 0.00045 1.51099 A6 2.04820 -0.00587 0.00493 0.00028 0.00521 2.05341 A7 1.79896 0.00547 0.00013 0.00060 0.00073 1.79968 A8 1.96734 -0.00177 0.00061 -0.00168 -0.00107 1.96627 A9 2.15152 0.00062 -0.00017 0.00078 0.00064 2.15216 A10 2.19635 -0.00068 -0.00188 0.00102 -0.00081 2.19553 A11 1.91493 0.00005 -0.00017 0.00028 0.00012 1.91505 A12 1.91215 -0.00030 0.00035 -0.00099 -0.00065 1.91149 A13 2.24640 0.00104 0.00138 0.00115 0.00253 2.24894 A14 2.10768 -0.00072 -0.00169 0.00099 -0.00071 2.10697 A15 2.13631 -0.00028 -0.00150 0.00080 -0.00069 2.13562 A16 2.22955 0.00062 0.00193 -0.00003 0.00189 2.23144 A17 1.91634 -0.00033 -0.00030 -0.00067 -0.00097 1.91538 A18 1.91215 -0.00008 -0.00028 0.00005 -0.00023 1.91192 A19 2.25076 0.00059 0.00243 -0.00284 -0.00040 2.25036 A20 2.12028 -0.00051 -0.00218 0.00280 0.00063 2.12091 A21 2.24085 0.00050 -0.00137 0.00380 0.00243 2.24327 A22 2.16336 -0.00062 0.00120 -0.00362 -0.00242 2.16093 A23 1.87826 0.00013 0.00020 -0.00008 0.00012 1.87838 A24 1.88363 -0.00022 -0.00011 -0.00033 -0.00045 1.88319 A25 2.22713 0.00018 -0.00059 0.00185 0.00125 2.22838 A26 2.16991 0.00004 0.00057 -0.00098 -0.00041 2.16950 A27 1.86543 -0.00009 0.00110 -0.00078 0.00033 1.86576 A28 1.91525 0.00013 -0.00183 0.00046 -0.00138 1.91387 A29 1.93089 -0.00014 -0.00039 0.00153 0.00115 1.93203 A30 1.86815 0.00022 0.00092 -0.00113 -0.00021 1.86793 A31 1.94494 0.00060 0.00006 0.00218 0.00224 1.94718 A32 1.93682 -0.00070 0.00017 -0.00229 -0.00212 1.93471 A33 1.97789 -0.00108 -0.00164 0.00013 -0.00151 1.97639 A34 2.42307 0.00149 0.00251 0.00061 0.00313 2.42621 A35 1.85176 -0.00041 -0.00035 -0.00048 -0.00085 1.85091 A36 2.12705 0.00019 0.00075 0.00125 0.00201 2.12905 A37 1.87348 0.00018 0.00040 -0.00036 0.00002 1.87350 A38 2.28254 -0.00037 -0.00113 -0.00089 -0.00202 2.28053 A39 1.87047 0.00047 -0.00019 0.00104 0.00084 1.87131 A40 2.12872 0.00007 0.00033 0.00126 0.00160 2.13032 A41 2.28383 -0.00054 -0.00013 -0.00237 -0.00249 2.28133 A42 1.93291 0.00002 -0.00044 0.00025 -0.00019 1.93272 A43 1.91406 0.00003 -0.00033 0.00101 0.00067 1.91473 A44 1.88065 0.00006 -0.00092 0.00199 0.00108 1.88173 A45 1.94788 0.00015 0.00001 0.00150 0.00151 1.94939 A46 1.87519 -0.00012 0.00132 -0.00316 -0.00184 1.87335 A47 1.91148 -0.00015 0.00036 -0.00168 -0.00132 1.91016 A48 1.87810 0.00009 0.00081 0.00015 0.00096 1.87906 A49 1.96780 -0.00002 -0.00112 0.00066 -0.00046 1.96734 A50 1.92119 -0.00047 0.00014 -0.00313 -0.00299 1.91820 A51 1.89889 0.00002 0.00019 0.00044 0.00062 1.89951 A52 1.89221 0.00016 0.00065 0.00020 0.00085 1.89306 A53 1.90402 0.00024 -0.00058 0.00168 0.00110 1.90512 A54 1.90366 -0.00021 -0.00047 -0.00084 -0.00131 1.90235 A55 1.92864 -0.00010 0.00037 -0.00118 -0.00081 1.92783 A56 1.93684 -0.00000 -0.00006 0.00011 0.00005 1.93689 A57 1.88530 0.00013 0.00008 0.00073 0.00081 1.88611 A58 1.90407 0.00010 -0.00006 0.00055 0.00049 1.90457 A59 1.90445 0.00009 0.00012 0.00068 0.00080 1.90526 A60 1.89155 -0.00006 0.00029 -0.00097 -0.00068 1.89087 A61 1.93134 -0.00018 -0.00022 -0.00089 -0.00111 1.93023 A62 1.96329 -0.00009 -0.00119 0.00119 -0.00000 1.96329 A63 1.89606 0.00011 0.00059 -0.00020 0.00039 1.89645 A64 1.87824 0.00008 0.00067 -0.00040 0.00027 1.87852 A65 1.90152 0.00015 -0.00005 0.00123 0.00117 1.90269 A66 2.04295 -0.00009 0.00185 -0.00123 0.00062 2.04356 A67 2.36602 0.00016 -0.00055 0.00122 0.00068 2.36670 A68 1.85555 -0.00001 0.00004 0.00048 0.00052 1.85608 A69 2.13023 0.00018 0.00067 0.00066 0.00133 2.13156 A70 1.86997 0.00039 0.00054 0.00020 0.00075 1.87071 A71 2.28271 -0.00058 -0.00117 -0.00087 -0.00204 2.28068 A72 1.86970 0.00000 -0.00008 -0.00012 -0.00020 1.86950 A73 2.13060 0.00027 0.00079 0.00101 0.00180 2.13240 A74 2.28249 -0.00027 -0.00063 -0.00082 -0.00145 2.28103 A75 1.95024 0.00025 0.00265 -0.00223 0.00042 1.95066 A76 1.89880 -0.00021 -0.00038 -0.00115 -0.00153 1.89727 A77 1.88160 -0.00006 -0.00249 0.00274 0.00025 1.88185 A78 1.90725 -0.00001 -0.00123 0.00060 -0.00063 1.90662 A79 1.89639 -0.00017 0.00035 -0.00093 -0.00059 1.89580 A80 1.92969 0.00020 0.00114 0.00102 0.00216 1.93185 A81 1.87414 -0.00025 -0.00170 0.00007 -0.00162 1.87251 A82 1.94700 -0.00023 0.00178 -0.00339 -0.00161 1.94540 A83 1.95378 0.00011 0.00070 -0.00022 0.00048 1.95426 A84 1.88993 0.00018 -0.00053 0.00150 0.00097 1.89090 A85 1.89333 0.00008 0.00022 0.00058 0.00080 1.89414 A86 1.90370 0.00012 -0.00057 0.00159 0.00103 1.90473 A87 1.89785 0.00035 0.00088 0.00138 0.00227 1.90011 A88 1.92308 -0.00049 -0.00221 -0.00088 -0.00309 1.91999 A89 1.94686 0.00010 0.00155 -0.00095 0.00060 1.94745 A90 1.90119 0.00005 -0.00038 0.00068 0.00029 1.90149 A91 1.88610 -0.00008 0.00046 0.00015 0.00061 1.88671 A92 1.90787 0.00007 -0.00029 -0.00031 -0.00060 1.90727 A93 1.90159 0.00002 0.00083 -0.00023 0.00060 1.90220 A94 1.95755 -0.00002 -0.00026 -0.00037 -0.00063 1.95692 A95 1.92643 -0.00034 -0.00185 -0.00029 -0.00214 1.92429 A96 1.88429 0.00003 0.00104 -0.00056 0.00048 1.88477 A97 1.89451 0.00017 0.00086 0.00008 0.00093 1.89544 A98 1.89803 0.00015 -0.00051 0.00138 0.00087 1.89890 A99 1.91569 -0.00000 0.00023 -0.00043 -0.00020 1.91549 A100 2.17352 0.00000 -0.00047 0.00073 0.00026 2.17377 A101 2.19357 -0.00000 0.00025 -0.00035 -0.00010 2.19347 A102 2.11120 0.00032 0.00101 0.00075 0.00176 2.11296 A103 1.88351 -0.00007 -0.00025 0.00032 0.00007 1.88358 A104 2.28845 -0.00026 -0.00077 -0.00106 -0.00183 2.28662 A105 1.86358 0.00016 -0.00007 0.00057 0.00049 1.86407 A106 2.12492 0.00023 0.00077 0.00090 0.00167 2.12659 A107 2.29467 -0.00039 -0.00070 -0.00148 -0.00218 2.29249 A108 1.90912 0.00004 -0.00003 -0.00077 -0.00080 1.90833 A109 1.88479 -0.00007 -0.00015 0.00007 -0.00008 1.88471 A110 1.88554 -0.00002 -0.00081 0.00035 -0.00046 1.88508 A111 1.92477 -0.00007 -0.00007 0.00009 0.00003 1.92480 A112 1.92152 -0.00003 0.00003 0.00082 0.00086 1.92238 A113 1.93713 0.00015 0.00098 -0.00058 0.00040 1.93753 A114 1.88222 0.00013 0.00054 0.00052 0.00106 1.88328 A115 1.94296 -0.00018 -0.00024 -0.00060 -0.00085 1.94211 A116 1.94798 -0.00025 -0.00069 -0.00106 -0.00175 1.94623 A117 1.89088 0.00012 -0.00012 0.00094 0.00081 1.89169 A118 1.88746 0.00007 0.00071 0.00007 0.00078 1.88824 A119 1.91044 0.00013 -0.00014 0.00022 0.00008 1.91053 A120 1.89811 -0.00004 -0.00024 0.00007 -0.00017 1.89795 A121 1.93331 -0.00006 0.00015 -0.00082 -0.00068 1.93264 A122 1.94910 -0.00034 -0.00045 -0.00129 -0.00174 1.94736 A123 1.89739 0.00008 0.00019 0.00045 0.00065 1.89803 A124 1.88310 0.00024 0.00042 0.00108 0.00150 1.88460 A125 1.90149 0.00015 -0.00004 0.00060 0.00056 1.90205 A126 1.89611 -0.00002 0.00024 0.00032 0.00056 1.89667 A127 1.94013 0.00013 -0.00050 0.00043 -0.00007 1.94007 A128 1.92978 -0.00020 -0.00128 0.00055 -0.00073 1.92906 A129 1.88791 0.00002 0.00058 0.00031 0.00089 1.88880 A130 1.90712 0.00010 0.00057 -0.00039 0.00018 1.90730 A131 1.90209 -0.00002 0.00044 -0.00124 -0.00080 1.90129 A132 2.06850 0.00145 0.00058 0.00116 0.00175 2.07025 A133 2.16873 -0.00154 -0.00065 -0.00127 -0.00192 2.16681 A134 2.04409 0.00008 -0.00010 0.00024 0.00014 2.04424 A135 2.07239 0.00030 0.00024 0.00050 0.00073 2.07313 A136 2.12790 -0.00019 0.00009 -0.00055 -0.00046 2.12744 A137 2.08287 -0.00012 -0.00032 0.00006 -0.00027 2.08260 A138 2.09743 -0.00006 0.00012 -0.00056 -0.00044 2.09699 A139 2.09020 0.00010 -0.00006 0.00049 0.00043 2.09063 A140 2.09556 -0.00004 -0.00006 0.00007 0.00001 2.09557 A141 2.09775 0.00001 -0.00009 0.00020 0.00011 2.09786 A142 2.08650 -0.00002 0.00004 -0.00018 -0.00014 2.08636 A143 2.09893 0.00001 0.00005 -0.00002 0.00003 2.09896 A144 2.09471 0.00007 0.00004 0.00026 0.00030 2.09501 A145 2.09599 -0.00007 0.00002 -0.00024 -0.00021 2.09577 A146 2.09249 0.00000 -0.00006 -0.00002 -0.00009 2.09240 A147 2.12163 0.00010 -0.00001 0.00025 0.00024 2.12187 A148 2.09181 -0.00032 -0.00036 -0.00028 -0.00065 2.09116 A149 2.06972 0.00022 0.00038 0.00004 0.00042 2.07013 A150 3.25252 -0.00117 0.00296 -0.00019 0.00278 3.25531 A151 3.05569 -0.00094 0.00516 -0.00731 -0.00215 3.05354 D1 -0.94565 -0.00365 0.02011 0.00180 0.02192 -0.92373 D2 -2.74271 -0.00201 0.00469 0.00947 0.01414 -2.72858 D3 2.28184 -0.00271 0.01494 0.00911 0.02407 2.30591 D4 0.36265 -0.01046 -0.01780 -0.00107 -0.01883 0.34382 D5 3.02436 -0.00737 -0.01639 0.00437 -0.01206 3.01230 D6 -0.13598 -0.00087 0.01456 -0.00295 0.01162 -0.12436 D7 2.69388 -0.00103 0.01689 -0.00175 0.01514 2.70902 D8 -2.00235 0.00184 -0.00232 0.00486 0.00254 -1.99982 D9 0.82751 0.00168 0.00001 0.00605 0.00606 0.83357 D10 1.11420 0.00004 0.00346 -0.00248 0.00096 1.11516 D11 -2.33913 -0.00012 0.00579 -0.00129 0.00449 -2.33464 D12 1.69825 0.00235 0.00119 0.00598 0.00716 1.70541 D13 -1.20339 0.00197 -0.00775 0.00298 -0.00478 -1.20817 D14 -0.97620 -0.00072 0.00005 -0.00032 -0.00028 -0.97647 D15 2.40535 -0.00111 -0.00889 -0.00333 -0.01222 2.39313 D16 0.75410 -0.00776 0.00969 0.00051 0.01020 0.76429 D17 -0.54083 0.00002 0.00606 -0.00368 0.00238 -0.53845 D18 1.47907 0.00031 0.00681 -0.00520 0.00161 1.48068 D19 -2.66125 -0.00057 0.00552 -0.00675 -0.00122 -2.66247 D20 2.36265 -0.00001 -0.00618 0.00828 0.00210 2.36475 D21 -1.90063 0.00028 -0.00543 0.00676 0.00133 -1.89931 D22 0.24223 -0.00060 -0.00672 0.00521 -0.00151 0.24072 D23 -0.47253 0.00016 -0.00734 0.00517 -0.00216 -0.47470 D24 2.88077 -0.00013 -0.00953 0.00419 -0.00533 2.87545 D25 2.87359 0.00029 0.00340 -0.00519 -0.00179 2.87181 D26 -0.05628 0.00000 0.00121 -0.00616 -0.00495 -0.06124 D27 0.22849 -0.00008 0.01003 -0.00910 0.00093 0.22942 D28 -2.89832 -0.00011 0.00898 -0.00888 0.00011 -2.89821 D29 -3.12415 -0.00002 -0.00078 0.00154 0.00076 -3.12339 D30 0.03222 -0.00006 -0.00183 0.00177 -0.00006 0.03216 D31 -2.78482 0.00030 -0.00218 0.00700 0.00482 -2.78000 D32 0.05927 0.00004 -0.00014 0.00819 0.00805 0.06732 D33 0.55571 0.00032 -0.00220 0.00022 -0.00199 0.55372 D34 -2.88339 0.00006 -0.00017 0.00142 0.00124 -2.88215 D35 -0.04048 -0.00011 -0.00099 -0.00728 -0.00828 -0.04876 D36 3.11840 -0.00011 -0.00169 -0.00382 -0.00550 3.11290 D37 2.92068 0.00010 -0.00059 -0.00109 -0.00169 2.91899 D38 -0.20363 0.00010 -0.00128 0.00237 0.00109 -0.20254 D39 0.10477 0.00009 -0.00005 0.01065 0.01060 0.11537 D40 -2.05263 -0.00013 0.00047 0.00788 0.00835 -2.04428 D41 2.15110 -0.00001 0.00076 0.00816 0.00892 2.16001 D42 -2.81838 0.00004 -0.00033 0.00340 0.00307 -2.81531 D43 1.30741 -0.00018 0.00019 0.00063 0.00082 1.30823 D44 -0.77205 -0.00006 0.00048 0.00091 0.00139 -0.77066 D45 0.71581 -0.00018 -0.00098 0.00033 -0.00067 0.71514 D46 -1.33532 -0.00040 0.00012 0.00075 0.00087 -1.33445 D47 2.82732 -0.00005 -0.00072 0.00299 0.00227 2.82959 D48 -2.47846 -0.00007 0.00291 0.00304 0.00594 -2.47253 D49 1.75359 -0.00030 0.00402 0.00347 0.00748 1.76107 D50 -0.36695 0.00006 0.00318 0.00570 0.00888 -0.35808 D51 0.17372 0.00026 -0.00109 0.00087 -0.00022 0.17351 D52 3.14107 0.00056 0.00525 0.00322 0.00847 -3.13365 D53 -2.92360 0.00014 -0.00443 -0.00142 -0.00584 -2.92944 D54 0.04375 0.00045 0.00192 0.00093 0.00285 0.04659 D55 0.03983 -0.00033 -0.00791 -0.00278 -0.01069 0.02914 D56 -3.12437 -0.00048 -0.00625 -0.00280 -0.00905 -3.13341 D57 3.13415 -0.00024 -0.00445 -0.00031 -0.00476 3.12939 D58 -0.03004 -0.00040 -0.00279 -0.00034 -0.00312 -0.03317 D59 2.87822 -0.00000 0.00812 0.00142 0.00955 2.88776 D60 -0.04101 -0.00035 -0.00034 -0.00118 -0.00152 -0.04254 D61 -0.26525 0.00006 0.00285 0.00620 0.00907 -0.25618 D62 3.09870 -0.00029 -0.00561 0.00360 -0.00200 3.09670 D63 0.02314 0.00011 -0.00137 0.00097 -0.00039 0.02274 D64 3.13734 0.00019 0.00170 0.00338 0.00508 -3.14076 D65 -3.11675 0.00005 0.00341 -0.00338 0.00004 -3.11670 D66 -0.00254 0.00012 0.00647 -0.00097 0.00552 0.00298 D67 -0.05632 -0.00014 0.01312 -0.01503 -0.00192 -0.05823 D68 2.05099 -0.00014 0.01300 -0.01646 -0.00346 2.04753 D69 -2.13896 -0.00005 0.01272 -0.01431 -0.00160 -2.14056 D70 3.08320 -0.00007 0.00731 -0.00975 -0.00244 3.08076 D71 -1.09268 -0.00006 0.00720 -0.01118 -0.00399 -1.09666 D72 1.00056 0.00002 0.00691 -0.00903 -0.00213 0.99844 D73 0.08558 0.00005 -0.00256 0.01088 0.00832 0.09390 D74 2.10376 0.00014 -0.00170 0.00958 0.00788 2.11165 D75 -2.05377 0.00060 -0.00093 0.01016 0.00922 -2.04454 D76 -3.01009 -0.00014 -0.00356 0.00779 0.00423 -3.00586 D77 -0.99192 -0.00005 -0.00270 0.00649 0.00380 -0.98812 D78 1.13374 0.00042 -0.00194 0.00708 0.00514 1.13888 D79 -3.11444 -0.00008 -0.00084 -0.00109 -0.00194 -3.11637 D80 -0.00205 -0.00008 -0.00051 -0.00291 -0.00343 -0.00548 D81 -0.01280 0.00006 0.00006 0.00150 0.00156 -0.01124 D82 3.09958 0.00006 0.00039 -0.00032 0.00007 3.09965 D83 -0.03700 0.00010 -0.00021 0.00425 0.00403 -0.03296 D84 3.11064 0.00008 0.00047 0.00413 0.00459 3.11523 D85 -3.14084 -0.00006 -0.00099 0.00160 0.00061 -3.14023 D86 0.00680 -0.00009 -0.00031 0.00148 0.00116 0.00796 D87 0.01379 -0.00001 0.00021 -0.00385 -0.00364 0.01015 D88 -3.09818 -0.00001 -0.00011 -0.00203 -0.00214 -3.10031 D89 3.08122 0.00010 -0.00174 0.00408 0.00234 3.08356 D90 -0.03075 0.00010 -0.00205 0.00590 0.00384 -0.02690 D91 -0.00921 -0.00004 -0.00039 0.00466 0.00426 -0.00495 D92 3.12644 0.00006 -0.00050 0.00300 0.00250 3.12894 D93 -3.07967 -0.00016 0.00153 -0.00309 -0.00155 -3.08122 D94 0.05598 -0.00006 0.00143 -0.00474 -0.00331 0.05267 D95 0.09460 0.00024 0.00950 0.00802 0.01751 0.11211 D96 2.18970 0.00013 0.00932 0.00772 0.01704 2.20674 D97 -1.99702 0.00026 0.00995 0.00726 0.01721 -1.97981 D98 -3.13246 0.00036 0.00722 0.01720 0.02442 -3.10804 D99 -1.03736 0.00026 0.00704 0.01691 0.02394 -1.01342 D100 1.05910 0.00039 0.00767 0.01645 0.02412 1.08322 D101 1.18169 -0.00045 -0.03523 -0.01124 -0.04646 1.13522 D102 -1.89241 -0.00016 -0.03228 -0.01362 -0.04589 -1.93830 D103 -0.89112 -0.00064 -0.03640 -0.01267 -0.04907 -0.94019 D104 2.31797 -0.00035 -0.03345 -0.01505 -0.04850 2.26947 D105 -2.97124 -0.00085 -0.03771 -0.01116 -0.04887 -3.02011 D106 0.23785 -0.00056 -0.03475 -0.01355 -0.04830 0.18955 D107 0.00493 0.00010 0.00168 0.00332 0.00499 0.00992 D108 3.12713 0.00011 0.00246 -0.00052 0.00194 3.12908 D109 -3.12009 0.00006 0.00048 0.00354 0.00402 -3.11606 D110 0.00212 0.00007 0.00126 -0.00029 0.00098 0.00309 D111 3.10834 -0.00012 -0.00353 -0.00421 -0.00774 3.10060 D112 -1.08086 -0.00005 -0.00344 -0.00316 -0.00660 -1.08746 D113 1.04954 -0.00010 -0.00486 -0.00280 -0.00766 1.04188 D114 -1.03703 0.00003 -0.00427 -0.00168 -0.00594 -1.04297 D115 1.05696 0.00010 -0.00418 -0.00063 -0.00481 1.05215 D116 -3.09583 0.00005 -0.00559 -0.00027 -0.00587 -3.10169 D117 1.05866 -0.00013 -0.00297 -0.00488 -0.00784 1.05082 D118 -3.13054 -0.00006 -0.00288 -0.00383 -0.00671 -3.13725 D119 -1.00014 -0.00012 -0.00429 -0.00347 -0.00777 -1.00791 D120 -3.03458 0.00003 0.00624 -0.01440 -0.00817 -3.04275 D121 -0.96459 -0.00000 0.00627 -0.01474 -0.00846 -0.97305 D122 1.15048 0.00005 0.00664 -0.01461 -0.00796 1.14252 D123 1.10001 -0.00011 0.00703 -0.01647 -0.00944 1.09057 D124 -3.11318 -0.00015 0.00706 -0.01680 -0.00974 -3.12292 D125 -0.99811 -0.00010 0.00743 -0.01667 -0.00924 -1.00735 D126 -0.97420 0.00003 0.00514 -0.01238 -0.00724 -0.98144 D127 1.09580 -0.00000 0.00518 -0.01272 -0.00754 1.08826 D128 -3.07232 0.00005 0.00555 -0.01258 -0.00704 -3.07935 D129 -3.01507 0.00005 0.00982 -0.00164 0.00818 -3.00689 D130 -0.93776 0.00004 0.01059 -0.00300 0.00759 -0.93018 D131 1.19361 0.00005 0.00952 -0.00123 0.00829 1.20191 D132 -0.93164 0.00004 0.00953 -0.00198 0.00754 -0.92410 D133 1.14566 0.00003 0.01029 -0.00335 0.00695 1.15261 D134 -3.00614 0.00003 0.00923 -0.00157 0.00765 -2.99849 D135 1.18701 0.00007 0.01056 -0.00307 0.00749 1.19450 D136 -3.01887 0.00006 0.01132 -0.00443 0.00689 -3.01198 D137 -0.88749 0.00006 0.01025 -0.00266 0.00760 -0.87989 D138 0.00411 0.00017 0.00248 -0.00037 0.00211 0.00623 D139 -3.10683 0.00008 -0.00097 -0.00311 -0.00407 -3.11090 D140 3.12041 0.00001 0.00438 -0.00037 0.00401 3.12442 D141 0.00946 -0.00008 0.00092 -0.00310 -0.00218 0.00728 D142 -3.03016 0.00001 0.00675 -0.00489 0.00186 -3.02829 D143 -0.96199 -0.00006 0.00607 -0.00495 0.00112 -0.96087 D144 1.17681 0.00001 0.00715 -0.00552 0.00163 1.17844 D145 1.15065 0.00011 0.00636 -0.00242 0.00394 1.15459 D146 -3.06436 0.00005 0.00568 -0.00249 0.00320 -3.06117 D147 -0.92557 0.00011 0.00676 -0.00305 0.00371 -0.92186 D148 -0.95628 -0.00002 0.00550 -0.00345 0.00205 -0.95423 D149 1.11189 -0.00008 0.00483 -0.00352 0.00131 1.11320 D150 -3.03250 -0.00002 0.00590 -0.00408 0.00182 -3.03068 D151 3.13451 -0.00004 0.00458 -0.01141 -0.00683 3.12768 D152 -1.06613 -0.00005 0.00334 -0.01026 -0.00693 -1.07306 D153 1.05620 -0.00023 0.00250 -0.01191 -0.00941 1.04679 D154 -1.01512 0.00013 0.00683 -0.01450 -0.00767 -1.02279 D155 1.06742 0.00012 0.00559 -0.01335 -0.00776 1.05966 D156 -3.09343 -0.00006 0.00474 -0.01499 -0.01025 -3.10368 D157 1.07137 0.00004 0.00718 -0.01465 -0.00747 1.06391 D158 -3.12927 0.00003 0.00594 -0.01350 -0.00756 -3.13683 D159 -1.00694 -0.00015 0.00509 -0.01514 -0.01005 -1.01699 D160 -3.12519 0.00001 -0.00041 -0.01894 -0.01935 3.13865 D161 -1.04009 0.00005 0.00128 -0.02002 -0.01874 -1.05884 D162 1.07931 -0.00001 -0.00085 -0.01871 -0.01957 1.05974 D163 1.04144 -0.00016 -0.00233 -0.01733 -0.01966 1.02179 D164 3.12655 -0.00012 -0.00065 -0.01841 -0.01906 3.10749 D165 -1.03723 -0.00019 -0.00278 -0.01710 -0.01988 -1.05712 D166 -1.05158 -0.00016 -0.00172 -0.01809 -0.01982 -1.07140 D167 1.03352 -0.00012 -0.00004 -0.01917 -0.01921 1.01430 D168 -3.13026 -0.00018 -0.00217 -0.01787 -0.02004 3.13288 D169 0.00149 0.00008 0.00043 -0.00374 -0.00331 -0.00182 D170 -3.13336 -0.00004 0.00054 -0.00188 -0.00134 -3.13470 D171 -3.13323 0.00005 0.00119 -0.00389 -0.00270 -3.13593 D172 0.01511 -0.00007 0.00130 -0.00203 -0.00073 0.01438 D173 3.12243 0.00000 0.00024 0.00660 0.00683 3.12926 D174 -1.08875 0.00012 0.00028 0.00772 0.00799 -1.08075 D175 1.05167 -0.00002 -0.00057 0.00681 0.00624 1.05791 D176 1.05202 0.00011 0.00047 0.00693 0.00740 1.05942 D177 3.12403 0.00023 0.00051 0.00805 0.00856 3.13259 D178 -1.01874 0.00009 -0.00034 0.00714 0.00680 -1.01193 D179 -1.09137 -0.00001 -0.00075 0.00705 0.00629 -1.08508 D180 0.98063 0.00010 -0.00071 0.00816 0.00745 0.98809 D181 3.12105 -0.00004 -0.00156 0.00726 0.00570 3.12675 D182 -3.12357 0.00002 -0.00084 -0.00083 -0.00167 -3.12523 D183 -1.03939 0.00005 -0.00066 -0.00072 -0.00138 -1.04077 D184 1.08347 -0.00004 -0.00093 -0.00142 -0.00235 1.08112 D185 -1.03834 -0.00002 -0.00100 -0.00167 -0.00266 -1.04100 D186 1.04584 0.00001 -0.00082 -0.00156 -0.00238 1.04346 D187 -3.11449 -0.00008 -0.00108 -0.00226 -0.00334 -3.11783 D188 1.09589 -0.00000 -0.00033 -0.00096 -0.00129 1.09461 D189 -3.10311 0.00003 -0.00015 -0.00085 -0.00100 -3.10411 D190 -0.98025 -0.00006 -0.00042 -0.00155 -0.00197 -0.98222 D191 -3.10934 -0.00007 -0.00552 -0.00280 -0.00832 -3.11766 D192 -1.03396 0.00002 -0.00496 -0.00195 -0.00691 -1.04087 D193 1.08111 -0.00006 -0.00560 -0.00286 -0.00846 1.07265 D194 1.09005 -0.00009 -0.00502 -0.00255 -0.00757 1.08248 D195 -3.11775 0.00000 -0.00445 -0.00170 -0.00616 -3.12391 D196 -1.00269 -0.00008 -0.00509 -0.00261 -0.00771 -1.01040 D197 -1.04607 -0.00008 -0.00562 -0.00284 -0.00846 -1.05453 D198 1.02931 0.00001 -0.00506 -0.00199 -0.00705 1.02226 D199 -3.13881 -0.00007 -0.00570 -0.00290 -0.00860 3.13577 D200 0.04632 0.00016 0.00052 -0.00063 -0.00011 0.04621 D201 -3.08881 0.00021 0.00055 -0.00069 -0.00014 -3.08896 D202 3.12524 -0.00018 -0.00225 0.00152 -0.00073 3.12451 D203 -0.00989 -0.00013 -0.00222 0.00146 -0.00076 -0.01065 D204 3.08497 -0.00010 -0.00062 0.00084 0.00022 3.08519 D205 -0.04877 -0.00022 -0.00135 -0.00026 -0.00161 -0.05038 D206 0.01001 0.00013 0.00227 -0.00155 0.00072 0.01074 D207 -3.12373 0.00001 0.00154 -0.00264 -0.00110 -3.12483 D208 -3.14157 0.00004 0.00096 -0.00039 0.00057 -3.14100 D209 0.00268 0.00004 0.00075 -0.00017 0.00058 0.00326 D210 0.00652 0.00009 0.00099 -0.00046 0.00053 0.00705 D211 -3.13241 0.00009 0.00077 -0.00023 0.00054 -3.13187 D212 -3.13940 -0.00001 -0.00016 -0.00044 -0.00060 -3.14000 D213 0.00475 0.00004 0.00075 -0.00107 -0.00032 0.00443 D214 0.00486 -0.00000 -0.00037 -0.00022 -0.00059 0.00426 D215 -3.13419 0.00005 0.00054 -0.00085 -0.00031 -3.13450 D216 3.13437 -0.00002 -0.00071 0.00126 0.00055 3.13492 D217 -0.00461 -0.00004 -0.00069 0.00097 0.00028 -0.00432 D218 -0.00467 0.00003 0.00020 0.00063 0.00084 -0.00384 D219 3.13954 0.00001 0.00022 0.00035 0.00056 3.14010 D220 -0.00299 -0.00005 -0.00087 0.00037 -0.00050 -0.00349 D221 3.13085 0.00006 -0.00015 0.00145 0.00130 3.13215 D222 3.14121 -0.00007 -0.00085 0.00008 -0.00077 3.14044 D223 -0.00813 0.00004 -0.00014 0.00116 0.00103 -0.00710 Item Value Threshold Converged? Maximum Force 0.010461 0.000450 NO RMS Force 0.000928 0.000300 NO Maximum Displacement 0.147897 0.001800 NO RMS Displacement 0.027418 0.001200 NO Predicted change in Energy=-1.140437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.776165 -0.658684 0.118780 2 16 0 -1.705962 0.592282 -1.535127 3 16 0 -4.468514 -0.281020 0.005384 4 16 0 -3.691957 0.945681 1.448203 5 16 0 -1.909173 0.031858 1.928743 6 7 0 1.745575 -0.287646 1.154126 7 7 0 0.805823 -1.690551 2.541912 8 7 0 1.611716 -0.640307 -1.328116 9 7 0 0.279416 -2.025676 -2.359663 10 7 0 1.373366 1.709043 -0.421447 11 7 0 0.113381 3.477402 -0.125019 12 5 0 2.134679 0.335555 -0.224226 13 6 0 0.630192 -1.058500 1.342581 14 6 0 2.573258 -0.379249 2.268267 15 1 0 3.508010 0.168417 2.336765 16 6 0 1.988953 -1.243651 3.136420 17 1 0 2.312319 -1.595057 4.109716 18 6 0 0.061149 -2.866733 3.104853 19 6 0 -0.902222 -3.446902 2.064952 20 1 0 -1.387873 -4.327881 2.514050 21 1 0 -1.677953 -2.731491 1.759490 22 1 0 -0.340052 -3.774214 1.173265 23 6 0 -0.672713 -2.449216 4.387990 24 1 0 -1.130250 -3.341025 4.845887 25 1 0 0.036166 -2.017289 5.114343 26 1 0 -1.459217 -1.712789 4.169636 27 6 0 1.094776 -3.965045 3.437901 28 1 0 0.550079 -4.879433 3.719349 29 1 0 1.723200 -4.185185 2.559555 30 1 0 1.743594 -3.690065 4.283146 31 6 0 0.395834 -1.251477 -1.245371 32 6 0 2.230256 -0.985509 -2.523758 33 1 0 3.206854 -0.600229 -2.800994 34 6 0 1.404395 -1.853497 -3.167436 35 1 0 1.523671 -2.375678 -4.110577 36 6 0 -0.830450 -2.949461 -2.750965 37 6 0 -1.909344 -3.032957 -1.666063 38 1 0 -2.623464 -3.814192 -1.973729 39 1 0 -1.481221 -3.318784 -0.693733 40 1 0 -2.454717 -2.085662 -1.554928 41 6 0 -1.462595 -2.436136 -4.056151 42 1 0 -2.271063 -3.122575 -4.354520 43 1 0 -1.886180 -1.430780 -3.900020 44 1 0 -0.726337 -2.397591 -4.875400 45 6 0 -0.226893 -4.352456 -2.953577 46 1 0 -1.029667 -5.049968 -3.239819 47 1 0 0.534347 -4.365430 -3.748745 48 1 0 0.232069 -4.709762 -2.016186 49 6 0 0.593457 2.360409 0.446133 50 1 0 0.364412 2.013360 1.448829 51 6 0 1.381731 2.431028 -1.600719 52 1 0 1.952699 2.092447 -2.461745 53 6 0 0.599543 3.535433 -1.422623 54 1 0 0.340549 4.345981 -2.094987 55 6 0 -0.850988 4.463745 0.460434 56 6 0 -1.118962 4.103272 1.924087 57 1 0 -1.817813 4.847699 2.333200 58 1 0 -1.581645 3.106726 2.012294 59 1 0 -0.194202 4.133367 2.523693 60 6 0 -0.218600 5.860598 0.363115 61 1 0 -0.910293 6.593607 0.805561 62 1 0 0.734840 5.896241 0.913750 63 1 0 -0.038756 6.151703 -0.683728 64 6 0 -2.155869 4.391460 -0.350289 65 1 0 -2.864602 5.130412 0.055659 66 1 0 -1.978622 4.630789 -1.411727 67 1 0 -2.599286 3.385152 -0.279837 68 6 0 3.740340 0.545496 -0.325858 69 6 0 4.573858 -0.596040 -0.322845 70 1 0 4.108539 -1.590441 -0.296338 71 6 0 5.968006 -0.492780 -0.344944 72 1 0 6.585845 -1.395412 -0.342508 73 6 0 6.573066 0.773486 -0.367036 74 1 0 7.662873 0.862124 -0.385902 75 6 0 5.772547 1.920497 -0.361301 76 1 0 6.235658 2.911457 -0.372075 77 6 0 4.373440 1.802209 -0.338864 78 1 0 3.769749 2.716495 -0.325742 79 16 0 -3.771578 0.556596 -1.723817 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0861712 0.0721163 0.0620375 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7406.4428039275 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187215 LenP2D= 359312. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.46D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Lowest energy guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999969 0.000693 0.000203 0.007894 Ang= 0.91 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000920 -0.001259 0.000111 Ang= -0.18 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73685808. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2146. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3552 2. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2146. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 4089 2131. Error on total polarization charges = 0.02438 SCF Done: E(RMN15L) = -4904.30939544 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187215 LenP2D= 359312. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000899003 0.000815434 -0.000873341 2 16 -0.002208497 0.000263153 -0.000576398 3 16 -0.001546401 0.000739368 -0.001128365 4 16 0.000583547 0.000017613 -0.000072377 5 16 0.000020918 -0.000082930 0.001276192 6 7 -0.000237156 0.000187593 -0.000478459 7 7 -0.000003956 0.000070146 -0.000117059 8 7 0.000344353 -0.000098182 -0.000210060 9 7 0.000125359 0.000185695 0.000010729 10 7 -0.000780547 -0.000136827 -0.000081653 11 7 0.000034446 0.000254423 -0.000009818 12 5 0.000071182 0.000191207 0.000025649 13 6 0.000193362 -0.000343733 0.000730128 14 6 -0.000079449 -0.000257296 -0.000187773 15 1 -0.000044398 0.000038157 0.000109849 16 6 0.000240172 -0.000090148 0.000380457 17 1 0.000037974 0.000037727 -0.000008688 18 6 -0.000322686 0.000146385 0.000032853 19 6 0.000113927 -0.000150435 -0.000058173 20 1 0.000042243 -0.000000749 -0.000176629 21 1 -0.000076420 -0.000002755 -0.000152206 22 1 -0.000273740 0.000035538 -0.000090817 23 6 -0.000322121 -0.000023423 -0.000081412 24 1 0.000090103 0.000038508 -0.000107578 25 1 0.000030892 -0.000025169 0.000017240 26 1 0.000137068 0.000135568 0.000213760 27 6 0.000198427 0.000327388 0.000078051 28 1 0.000020156 -0.000004064 -0.000100545 29 1 -0.000108658 0.000042653 -0.000010696 30 1 0.000005132 -0.000161701 -0.000088869 31 6 -0.000450256 -0.000417843 -0.000200128 32 6 -0.000222497 0.000021279 0.000302264 33 1 0.000052425 -0.000035916 -0.000022916 34 6 0.000216570 0.000181501 0.000234947 35 1 0.000027353 -0.000006481 -0.000075084 36 6 -0.000124789 -0.000186104 -0.000075899 37 6 -0.000404348 -0.000077646 0.000296556 38 1 0.000030295 0.000123508 -0.000108281 39 1 0.000115625 -0.000308306 -0.000159133 40 1 0.000104886 0.000005644 0.000216747 41 6 0.000300173 -0.000227614 0.000002379 42 1 0.000015880 0.000026744 -0.000070781 43 1 0.000075332 0.000098151 0.000144800 44 1 -0.000134220 0.000023510 -0.000022018 45 6 0.000135242 0.000118372 0.000133379 46 1 -0.000037903 0.000155189 -0.000141301 47 1 -0.000026651 -0.000016855 -0.000036995 48 1 0.000050596 -0.000075528 -0.000235956 49 6 0.000527273 -0.000183225 -0.000194957 50 1 0.000062624 -0.000029542 0.000047653 51 6 0.000121853 0.000088337 0.000296279 52 1 -0.000025983 -0.000016004 -0.000099288 53 6 -0.000283863 -0.000267522 0.000051669 54 1 0.000098787 -0.000064218 0.000076229 55 6 0.000047380 -0.000018443 0.000099295 56 6 -0.000171944 0.000083876 0.000018896 57 1 0.000072257 -0.000036758 0.000118830 58 1 -0.000052892 0.000031101 -0.000105062 59 1 0.000104411 -0.000162048 0.000004647 60 6 0.000021960 0.000177836 -0.000176778 61 1 0.000085769 0.000007497 0.000112505 62 1 -0.000006326 -0.000124807 -0.000014923 63 1 -0.000154609 0.000053621 0.000076617 64 6 -0.000032850 -0.000127662 -0.000217238 65 1 0.000115321 0.000039734 0.000092240 66 1 -0.000020921 0.000121124 0.000093387 67 1 0.000065020 0.000003747 0.000077825 68 6 -0.000034771 -0.000066649 0.000062123 69 6 0.000024336 -0.000031036 -0.000100778 70 1 -0.000003298 -0.000012567 -0.000042561 71 6 -0.000039879 -0.000024497 -0.000067412 72 1 0.000006504 -0.000011067 -0.000038967 73 6 -0.000014451 -0.000088097 0.000027718 74 1 -0.000048304 -0.000025873 0.000037960 75 6 0.000040368 -0.000044592 0.000069283 76 1 -0.000006246 -0.000032611 0.000046262 77 6 0.000005789 0.000102948 -0.000006212 78 1 0.000054253 0.000126183 0.000088510 79 16 0.002534483 -0.001019538 0.001119679 ------------------------------------------------------------------- Cartesian Forces: Max 0.002534483 RMS 0.000345068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006932067 RMS 0.000625560 Search for a local minimum. Step number 25 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 18 20 21 22 23 24 25 DE= -1.12D-04 DEPred=-1.14D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 2.5227D-01 5.0097D-01 Trust test= 9.84D-01 RLast= 1.67D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 0 1 -1 1 0 -1 1 -1 0 0 0 -1 1 -1 0 1 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00256 0.00333 0.00336 0.00371 0.00409 Eigenvalues --- 0.00426 0.00436 0.00469 0.00494 0.00574 Eigenvalues --- 0.00595 0.00669 0.00832 0.00982 0.01242 Eigenvalues --- 0.01269 0.01408 0.01497 0.01540 0.01665 Eigenvalues --- 0.01754 0.01822 0.01900 0.02147 0.02201 Eigenvalues --- 0.02225 0.02246 0.02274 0.02281 0.02289 Eigenvalues --- 0.02303 0.02349 0.02478 0.02510 0.02518 Eigenvalues --- 0.02578 0.02588 0.02596 0.02601 0.02726 Eigenvalues --- 0.02911 0.03195 0.03526 0.03711 0.04561 Eigenvalues --- 0.04655 0.04745 0.04970 0.05096 0.05336 Eigenvalues --- 0.05382 0.05420 0.05462 0.05499 0.05507 Eigenvalues --- 0.05534 0.05567 0.05599 0.05618 0.05623 Eigenvalues --- 0.05649 0.05713 0.05770 0.05773 0.05814 Eigenvalues --- 0.05841 0.05850 0.05864 0.05911 0.05954 Eigenvalues --- 0.06040 0.06120 0.06162 0.06587 0.06994 Eigenvalues --- 0.08079 0.08661 0.10621 0.12168 0.12685 Eigenvalues --- 0.13082 0.14197 0.14857 0.15031 0.15090 Eigenvalues --- 0.15399 0.15508 0.15717 0.15791 0.15900 Eigenvalues --- 0.15952 0.15973 0.15992 0.15994 0.15995 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16008 0.16012 0.16016 0.16030 0.16048 Eigenvalues --- 0.16072 0.16111 0.16200 0.16278 0.16564 Eigenvalues --- 0.16876 0.16962 0.17065 0.18381 0.18559 Eigenvalues --- 0.19693 0.21374 0.21842 0.21998 0.22023 Eigenvalues --- 0.22471 0.22874 0.22945 0.23164 0.23481 Eigenvalues --- 0.23591 0.23684 0.24307 0.24751 0.24963 Eigenvalues --- 0.25733 0.25950 0.26336 0.27386 0.28448 Eigenvalues --- 0.29078 0.29166 0.29217 0.29564 0.29715 Eigenvalues --- 0.29952 0.30047 0.30112 0.30120 0.31063 Eigenvalues --- 0.31101 0.31897 0.32506 0.32893 0.33043 Eigenvalues --- 0.33573 0.36458 0.40409 0.41207 0.42130 Eigenvalues --- 0.42688 0.44279 0.44412 0.46277 0.46694 Eigenvalues --- 0.46915 0.47998 0.48266 0.48568 0.49304 Eigenvalues --- 0.50025 0.50970 0.51024 0.51085 0.51247 Eigenvalues --- 0.51291 0.51307 0.51313 0.51325 0.51335 Eigenvalues --- 0.51343 0.51344 0.51357 0.51375 0.51380 Eigenvalues --- 0.51386 0.51394 0.51404 0.51429 0.51436 Eigenvalues --- 0.51456 0.51469 0.51475 0.51521 0.51547 Eigenvalues --- 0.51661 0.51757 0.51995 0.53381 0.53675 Eigenvalues --- 0.54803 0.56056 0.56491 0.57207 0.57591 Eigenvalues --- 0.57604 0.57630 0.57643 0.57670 0.57689 Eigenvalues --- 0.57700 0.57723 0.57736 0.57809 0.57827 Eigenvalues --- 0.58563 0.74210 0.90639 1.64891 5.12608 Eigenvalues --- 1637.60107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 RFO step: Lambda=-9.60831089D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87505 0.12495 Iteration 1 RMS(Cart)= 0.01273235 RMS(Int)= 0.00004151 Iteration 2 RMS(Cart)= 0.00006931 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29465 0.00012 0.00017 -0.00058 -0.00041 4.29424 R2 4.24096 0.00104 0.00054 -0.00042 0.00013 4.24109 R3 3.60308 -0.00022 -0.00011 -0.00083 -0.00095 3.60213 R4 3.57847 0.00007 0.00019 0.00017 0.00036 3.57883 R5 3.92028 -0.00053 0.00022 -0.00200 -0.00179 3.91849 R6 3.86797 -0.00168 -0.00021 -0.00020 -0.00042 3.86755 R7 3.89316 0.00049 0.00046 -0.00027 0.00019 3.89335 R8 2.95163 0.00007 0.00003 -0.00065 -0.00062 2.95100 R9 2.58679 0.00016 -0.00024 0.00030 0.00006 2.58686 R10 2.62853 -0.00012 0.00005 -0.00013 -0.00008 2.62845 R11 2.58328 0.00002 -0.00020 0.00038 0.00018 2.58347 R12 2.64086 -0.00018 -0.00001 -0.00023 -0.00024 2.64062 R13 2.83764 -0.00042 -0.00015 -0.00020 -0.00036 2.83728 R14 2.95449 -0.00011 -0.00022 0.00031 0.00009 2.95458 R15 2.57637 -0.00003 -0.00012 0.00023 0.00012 2.57649 R16 2.62619 -0.00027 -0.00003 0.00001 -0.00002 2.62616 R17 2.57349 0.00059 0.00002 0.00041 0.00042 2.57391 R18 2.63732 0.00009 -0.00008 0.00003 -0.00005 2.63727 R19 2.82721 0.00026 -0.00007 -0.00001 -0.00008 2.82713 R20 2.99088 -0.00006 0.00006 0.00007 0.00013 2.99102 R21 2.52491 -0.00067 -0.00006 -0.00026 -0.00032 2.52459 R22 2.61303 -0.00012 0.00006 -0.00014 -0.00008 2.61295 R23 2.53840 -0.00034 -0.00011 0.00009 -0.00002 2.53838 R24 2.62086 -0.00006 0.00001 0.00000 0.00001 2.62087 R25 2.83184 -0.00016 0.00001 0.00003 0.00004 2.83187 R26 3.06611 -0.00011 0.00005 -0.00013 -0.00008 3.06603 R27 2.05137 -0.00004 -0.00010 -0.00010 -0.00020 2.05117 R28 2.56495 -0.00001 0.00009 -0.00014 -0.00005 2.56490 R29 2.04873 0.00001 -0.00008 -0.00015 -0.00023 2.04849 R30 2.89447 0.00000 0.00009 -0.00018 -0.00009 2.89438 R31 2.90263 0.00009 -0.00002 0.00015 0.00013 2.90276 R32 2.91875 0.00007 -0.00013 0.00067 0.00054 2.91930 R33 2.08185 -0.00018 -0.00004 -0.00024 -0.00027 2.08157 R34 2.07602 0.00014 0.00000 -0.00006 -0.00005 2.07596 R35 2.08579 -0.00027 0.00006 -0.00083 -0.00077 2.08502 R36 2.08242 -0.00014 0.00002 -0.00042 -0.00040 2.08202 R37 2.08441 -0.00003 -0.00005 -0.00018 -0.00023 2.08418 R38 2.07749 -0.00028 0.00005 -0.00046 -0.00041 2.07708 R39 2.08043 -0.00009 -0.00006 -0.00015 -0.00021 2.08022 R40 2.08288 -0.00011 -0.00001 -0.00029 -0.00030 2.08258 R41 2.07957 -0.00016 0.00006 -0.00051 -0.00046 2.07912 R42 2.05194 0.00002 -0.00008 -0.00013 -0.00022 2.05172 R43 2.57015 -0.00033 0.00003 -0.00029 -0.00026 2.56988 R44 2.04965 0.00002 -0.00010 -0.00008 -0.00018 2.04947 R45 2.89566 0.00026 0.00003 -0.00001 0.00001 2.89567 R46 2.90712 0.00009 -0.00006 0.00017 0.00011 2.90723 R47 2.91148 -0.00014 -0.00024 0.00035 0.00011 2.91160 R48 2.08295 -0.00016 0.00000 -0.00040 -0.00039 2.08256 R49 2.07905 -0.00036 0.00009 -0.00052 -0.00043 2.07862 R50 2.07625 -0.00023 0.00002 -0.00038 -0.00037 2.07588 R51 2.08200 -0.00006 -0.00002 -0.00024 -0.00026 2.08174 R52 2.08260 -0.00016 -0.00004 -0.00048 -0.00052 2.08208 R53 2.08276 -0.00012 0.00001 -0.00021 -0.00020 2.08256 R54 2.08119 -0.00020 -0.00004 -0.00025 -0.00028 2.08091 R55 2.08037 -0.00002 -0.00002 -0.00028 -0.00030 2.08007 R56 2.08472 -0.00021 0.00005 -0.00067 -0.00062 2.08410 R57 2.05129 -0.00002 -0.00013 -0.00006 -0.00019 2.05111 R58 2.05451 -0.00002 -0.00012 -0.00009 -0.00021 2.05430 R59 2.57949 0.00012 0.00005 -0.00005 0.00000 2.57949 R60 2.04941 -0.00004 -0.00013 -0.00007 -0.00019 2.04922 R61 2.89321 0.00002 -0.00003 0.00010 0.00006 2.89328 R62 2.90341 0.00006 -0.00005 0.00018 0.00013 2.90354 R63 2.90625 -0.00006 -0.00008 0.00031 0.00023 2.90649 R64 2.07865 -0.00011 -0.00004 -0.00023 -0.00026 2.07838 R65 2.08295 -0.00011 0.00002 -0.00030 -0.00029 2.08267 R66 2.08352 -0.00014 0.00001 -0.00038 -0.00036 2.08316 R67 2.07999 -0.00013 -0.00002 -0.00029 -0.00032 2.07967 R68 2.08172 -0.00012 -0.00000 -0.00032 -0.00032 2.08140 R69 2.08124 -0.00017 -0.00002 -0.00029 -0.00032 2.08093 R70 2.08140 -0.00015 -0.00000 -0.00034 -0.00034 2.08106 R71 2.08329 -0.00012 0.00002 -0.00045 -0.00043 2.08286 R72 2.08233 0.00007 0.00000 -0.00014 -0.00014 2.08220 R73 2.67105 -0.00013 -0.00004 -0.00005 -0.00009 2.67096 R74 2.65929 -0.00002 -0.00001 -0.00007 -0.00008 2.65921 R75 2.07531 -0.00003 -0.00007 -0.00023 -0.00031 2.07500 R76 2.64210 -0.00014 -0.00002 -0.00007 -0.00009 2.64202 R77 2.06705 -0.00003 -0.00009 -0.00016 -0.00025 2.06680 R78 2.65237 -0.00019 -0.00005 -0.00015 -0.00020 2.65216 R79 2.06655 -0.00006 -0.00009 -0.00018 -0.00027 2.06628 R80 2.64325 -0.00010 -0.00003 -0.00003 -0.00005 2.64320 R81 2.06715 -0.00006 -0.00009 -0.00019 -0.00027 2.06687 R82 2.65370 -0.00008 -0.00002 -0.00002 -0.00004 2.65366 R83 2.07055 -0.00013 -0.00010 -0.00018 -0.00028 2.07027 A1 1.78340 0.00238 -0.00075 -0.00354 -0.00429 1.77911 A2 2.65580 0.00087 -0.00077 0.00169 0.00090 2.65671 A3 1.47190 -0.00050 0.00040 0.00175 0.00214 1.47405 A4 1.48996 -0.00320 0.00046 -0.00401 -0.00355 1.48640 A5 1.51099 0.00084 -0.00006 0.00236 0.00230 1.51329 A6 2.05341 0.00133 -0.00065 -0.00324 -0.00389 2.04952 A7 1.79968 0.00457 -0.00009 0.00037 0.00028 1.79997 A8 1.96627 0.00693 0.00013 -0.00199 -0.00186 1.96441 A9 2.15216 0.00015 -0.00008 0.00045 0.00037 2.15253 A10 2.19553 -0.00006 0.00010 0.00003 0.00013 2.19566 A11 1.91505 -0.00009 -0.00002 -0.00004 -0.00006 1.91499 A12 1.91149 0.00005 0.00008 0.00005 0.00013 1.91162 A13 2.24894 -0.00001 -0.00032 -0.00035 -0.00067 2.24827 A14 2.10697 -0.00003 0.00009 0.00093 0.00102 2.10799 A15 2.13562 -0.00009 0.00009 0.00059 0.00068 2.13630 A16 2.23144 -0.00016 -0.00024 -0.00064 -0.00087 2.23057 A17 1.91538 0.00025 0.00012 -0.00003 0.00009 1.91547 A18 1.91192 -0.00008 0.00003 0.00010 0.00013 1.91205 A19 2.25036 0.00106 0.00005 0.00026 0.00031 2.25067 A20 2.12091 -0.00098 -0.00008 -0.00037 -0.00044 2.12046 A21 2.24327 -0.00030 -0.00030 0.00088 0.00057 2.24385 A22 2.16093 0.00021 0.00030 -0.00086 -0.00055 2.16038 A23 1.87838 0.00009 -0.00002 -0.00005 -0.00007 1.87832 A24 1.88319 -0.00004 0.00006 -0.00036 -0.00031 1.88288 A25 2.22838 -0.00024 -0.00016 0.00028 0.00013 2.22851 A26 2.16950 0.00028 0.00005 0.00016 0.00022 2.16971 A27 1.86576 0.00048 -0.00004 0.00067 0.00063 1.86639 A28 1.91387 -0.00045 0.00017 -0.00073 -0.00056 1.91331 A29 1.93203 -0.00011 -0.00014 -0.00026 -0.00040 1.93164 A30 1.86793 -0.00021 0.00003 -0.00053 -0.00050 1.86743 A31 1.94718 -0.00041 -0.00028 0.00027 -0.00000 1.94717 A32 1.93471 0.00067 0.00026 0.00054 0.00081 1.93551 A33 1.97639 -0.00070 0.00019 -0.00011 0.00008 1.97646 A34 2.42621 0.00071 -0.00039 -0.00044 -0.00084 2.42537 A35 1.85091 -0.00002 0.00011 -0.00005 0.00006 1.85097 A36 2.12905 0.00007 -0.00025 0.00061 0.00036 2.12941 A37 1.87350 0.00010 -0.00000 0.00020 0.00019 1.87369 A38 2.28053 -0.00017 0.00025 -0.00079 -0.00054 2.27999 A39 1.87131 -0.00001 -0.00011 0.00008 -0.00002 1.87129 A40 2.13032 0.00005 -0.00020 0.00084 0.00064 2.13096 A41 2.28133 -0.00004 0.00031 -0.00090 -0.00059 2.28074 A42 1.93272 -0.00030 0.00002 -0.00147 -0.00145 1.93128 A43 1.91473 0.00025 -0.00008 -0.00004 -0.00012 1.91461 A44 1.88173 -0.00012 -0.00013 0.00077 0.00063 1.88236 A45 1.94939 -0.00007 -0.00019 0.00016 -0.00003 1.94936 A46 1.87335 0.00041 0.00023 0.00051 0.00074 1.87409 A47 1.91016 -0.00017 0.00016 0.00012 0.00029 1.91045 A48 1.87906 0.00010 -0.00012 0.00025 0.00013 1.87918 A49 1.96734 -0.00017 0.00006 0.00008 0.00014 1.96748 A50 1.91820 0.00000 0.00037 -0.00125 -0.00088 1.91733 A51 1.89951 0.00003 -0.00008 0.00040 0.00032 1.89983 A52 1.89306 0.00002 -0.00011 0.00028 0.00017 1.89323 A53 1.90512 0.00002 -0.00014 0.00027 0.00014 1.90525 A54 1.90235 -0.00007 0.00016 -0.00056 -0.00040 1.90195 A55 1.92783 -0.00003 0.00010 -0.00005 0.00005 1.92788 A56 1.93689 0.00004 -0.00001 -0.00016 -0.00017 1.93672 A57 1.88611 0.00003 -0.00010 0.00022 0.00012 1.88623 A58 1.90457 0.00002 -0.00006 0.00023 0.00017 1.90473 A59 1.90526 0.00002 -0.00010 0.00034 0.00024 1.90550 A60 1.89087 -0.00002 0.00009 0.00008 0.00017 1.89104 A61 1.93023 0.00003 0.00014 -0.00039 -0.00025 1.92997 A62 1.96329 -0.00013 0.00000 -0.00017 -0.00017 1.96312 A63 1.89645 0.00002 -0.00005 0.00009 0.00004 1.89649 A64 1.87852 0.00008 -0.00003 0.00015 0.00011 1.87863 A65 1.90269 0.00003 -0.00015 0.00026 0.00012 1.90281 A66 2.04356 -0.00052 -0.00008 -0.00131 -0.00138 2.04218 A67 2.36670 0.00087 -0.00008 0.00153 0.00145 2.36815 A68 1.85608 -0.00031 -0.00007 -0.00027 -0.00033 1.85574 A69 2.13156 0.00002 -0.00017 0.00047 0.00030 2.13186 A70 1.87071 0.00008 -0.00009 0.00020 0.00011 1.87082 A71 2.28068 -0.00010 0.00025 -0.00069 -0.00044 2.28024 A72 1.86950 0.00005 0.00002 -0.00006 -0.00003 1.86947 A73 2.13240 0.00002 -0.00022 0.00064 0.00042 2.13282 A74 2.28103 -0.00007 0.00018 -0.00054 -0.00036 2.28067 A75 1.95066 0.00035 -0.00005 0.00016 0.00011 1.95076 A76 1.89727 -0.00001 0.00019 -0.00026 -0.00007 1.89720 A77 1.88185 -0.00033 -0.00003 -0.00048 -0.00051 1.88134 A78 1.90662 -0.00008 0.00008 0.00108 0.00116 1.90778 A79 1.89580 0.00002 0.00007 -0.00003 0.00005 1.89585 A80 1.93185 0.00006 -0.00027 -0.00051 -0.00078 1.93107 A81 1.87251 -0.00008 0.00020 0.00014 0.00035 1.87286 A82 1.94540 0.00001 0.00020 -0.00090 -0.00070 1.94469 A83 1.95426 0.00011 -0.00006 -0.00016 -0.00022 1.95404 A84 1.89090 0.00000 -0.00012 0.00045 0.00033 1.89123 A85 1.89414 -0.00003 -0.00010 -0.00001 -0.00011 1.89403 A86 1.90473 -0.00003 -0.00013 0.00051 0.00038 1.90511 A87 1.90011 0.00011 -0.00028 0.00099 0.00071 1.90082 A88 1.91999 -0.00017 0.00039 -0.00097 -0.00059 1.91940 A89 1.94745 0.00002 -0.00007 -0.00043 -0.00050 1.94695 A90 1.90149 0.00003 -0.00004 0.00037 0.00033 1.90182 A91 1.88671 -0.00001 -0.00008 0.00034 0.00026 1.88697 A92 1.90727 0.00002 0.00007 -0.00025 -0.00017 1.90710 A93 1.90220 -0.00005 -0.00008 -0.00034 -0.00042 1.90178 A94 1.95692 -0.00004 0.00008 -0.00013 -0.00005 1.95687 A95 1.92429 -0.00011 0.00027 -0.00029 -0.00002 1.92426 A96 1.88477 0.00006 -0.00006 -0.00010 -0.00016 1.88461 A97 1.89544 0.00011 -0.00012 0.00047 0.00035 1.89579 A98 1.89890 0.00005 -0.00011 0.00042 0.00032 1.89922 A99 1.91549 0.00020 0.00003 0.00027 0.00030 1.91579 A100 2.17377 -0.00017 -0.00003 -0.00025 -0.00028 2.17350 A101 2.19347 -0.00003 0.00001 -0.00004 -0.00003 2.19344 A102 2.11296 0.00017 -0.00022 0.00071 0.00049 2.11345 A103 1.88358 -0.00013 -0.00001 -0.00006 -0.00007 1.88352 A104 2.28662 -0.00004 0.00023 -0.00065 -0.00042 2.28619 A105 1.86407 -0.00011 -0.00006 0.00020 0.00013 1.86420 A106 2.12659 0.00017 -0.00021 0.00075 0.00054 2.12713 A107 2.29249 -0.00006 0.00027 -0.00095 -0.00067 2.29182 A108 1.90833 -0.00002 0.00010 -0.00022 -0.00012 1.90821 A109 1.88471 0.00010 0.00001 -0.00006 -0.00006 1.88466 A110 1.88508 -0.00013 0.00006 0.00014 0.00020 1.88528 A111 1.92480 -0.00008 -0.00000 -0.00019 -0.00020 1.92460 A112 1.92238 0.00007 -0.00011 0.00036 0.00026 1.92264 A113 1.93753 0.00005 -0.00005 -0.00003 -0.00008 1.93745 A114 1.88328 0.00008 -0.00013 0.00051 0.00038 1.88366 A115 1.94211 0.00004 0.00011 -0.00022 -0.00011 1.94200 A116 1.94623 -0.00014 0.00022 -0.00079 -0.00057 1.94566 A117 1.89169 -0.00007 -0.00010 0.00023 0.00012 1.89181 A118 1.88824 0.00007 -0.00010 0.00034 0.00024 1.88849 A119 1.91053 0.00003 -0.00001 -0.00003 -0.00004 1.91049 A120 1.89795 -0.00009 0.00002 -0.00021 -0.00019 1.89775 A121 1.93264 0.00001 0.00008 -0.00027 -0.00018 1.93245 A122 1.94736 0.00004 0.00022 -0.00042 -0.00020 1.94716 A123 1.89803 0.00003 -0.00008 0.00020 0.00012 1.89815 A124 1.88460 0.00002 -0.00019 0.00052 0.00033 1.88492 A125 1.90205 -0.00001 -0.00007 0.00022 0.00015 1.90220 A126 1.89667 0.00002 -0.00007 0.00015 0.00008 1.89675 A127 1.94007 -0.00013 0.00001 -0.00001 -0.00001 1.94006 A128 1.92906 -0.00005 0.00009 -0.00006 0.00003 1.92909 A129 1.88880 0.00008 -0.00011 0.00033 0.00022 1.88902 A130 1.90730 0.00004 -0.00002 0.00022 0.00020 1.90750 A131 1.90129 0.00005 0.00010 -0.00061 -0.00051 1.90078 A132 2.07025 -0.00043 -0.00022 0.00004 -0.00018 2.07007 A133 2.16681 0.00049 0.00024 -0.00006 0.00018 2.16699 A134 2.04424 -0.00006 -0.00002 -0.00004 -0.00006 2.04418 A135 2.07313 -0.00007 -0.00009 0.00013 0.00004 2.07317 A136 2.12744 0.00009 0.00006 -0.00004 0.00001 2.12745 A137 2.08260 -0.00002 0.00003 -0.00008 -0.00005 2.08255 A138 2.09699 0.00003 0.00006 -0.00008 -0.00002 2.09697 A139 2.09063 -0.00002 -0.00005 0.00012 0.00006 2.09069 A140 2.09557 -0.00000 -0.00000 -0.00004 -0.00004 2.09552 A141 2.09786 -0.00002 -0.00001 -0.00002 -0.00003 2.09783 A142 2.08636 -0.00000 0.00002 -0.00007 -0.00005 2.08631 A143 2.09896 0.00002 -0.00000 0.00009 0.00008 2.09904 A144 2.09501 -0.00001 -0.00004 0.00005 0.00002 2.09503 A145 2.09577 0.00004 0.00003 -0.00001 0.00002 2.09579 A146 2.09240 -0.00003 0.00001 -0.00004 -0.00003 2.09236 A147 2.12187 -0.00005 -0.00003 0.00004 0.00001 2.12188 A148 2.09116 0.00009 0.00008 -0.00008 0.00000 2.09117 A149 2.07013 -0.00004 -0.00005 0.00004 -0.00001 2.07012 A150 3.25531 0.00188 -0.00035 -0.00180 -0.00215 3.25316 A151 3.05354 -0.00160 0.00027 -0.00732 -0.00705 3.04649 D1 -0.92373 -0.00448 -0.00274 -0.02042 -0.02316 -0.94689 D2 -2.72858 -0.00264 -0.00177 -0.00546 -0.00723 -2.73580 D3 2.30591 -0.00289 -0.00301 -0.01310 -0.01611 2.28980 D4 0.34382 -0.00408 0.00235 0.01392 0.01625 0.36007 D5 3.01230 -0.00360 0.00151 0.01357 0.01510 3.02740 D6 -0.12436 -0.00014 -0.00145 -0.00994 -0.01139 -0.13576 D7 2.70902 -0.00029 -0.00189 -0.01299 -0.01488 2.69414 D8 -1.99982 0.00045 -0.00032 0.00487 0.00456 -1.99526 D9 0.83357 0.00029 -0.00076 0.00182 0.00107 0.83463 D10 1.11516 -0.00019 -0.00012 -0.00243 -0.00256 1.11261 D11 -2.33464 -0.00034 -0.00056 -0.00549 -0.00605 -2.34068 D12 1.70541 0.00070 -0.00089 0.00156 0.00067 1.70608 D13 -1.20817 0.00058 0.00060 0.00197 0.00257 -1.20560 D14 -0.97647 -0.00010 0.00003 0.00116 0.00120 -0.97527 D15 2.39313 -0.00022 0.00153 0.00158 0.00310 2.39624 D16 0.76429 0.00028 -0.00127 -0.00528 -0.00656 0.75773 D17 -0.53845 -0.00009 -0.00030 -0.00171 -0.00201 -0.54045 D18 1.48068 -0.00031 -0.00020 -0.00234 -0.00254 1.47814 D19 -2.66247 0.00016 0.00015 -0.00232 -0.00216 -2.66464 D20 2.36475 -0.00007 -0.00026 0.00080 0.00053 2.36528 D21 -1.89931 -0.00029 -0.00017 0.00017 0.00000 -1.89931 D22 0.24072 0.00018 0.00019 0.00019 0.00038 0.24110 D23 -0.47470 0.00036 0.00027 0.00352 0.00379 -0.47091 D24 2.87545 0.00028 0.00067 0.00565 0.00632 2.88176 D25 2.87181 0.00034 0.00022 0.00137 0.00159 2.87340 D26 -0.06124 0.00026 0.00062 0.00350 0.00412 -0.05712 D27 0.22942 -0.00010 -0.00012 -0.00426 -0.00438 0.22505 D28 -2.89821 -0.00008 -0.00001 -0.00501 -0.00503 -2.90324 D29 -3.12339 -0.00005 -0.00010 -0.00198 -0.00208 -3.12547 D30 0.03216 -0.00003 0.00001 -0.00274 -0.00273 0.02943 D31 -2.78000 -0.00016 -0.00060 -0.00004 -0.00064 -2.78065 D32 0.06732 -0.00039 -0.00101 -0.00296 -0.00396 0.06335 D33 0.55372 -0.00016 0.00025 -0.00392 -0.00367 0.55005 D34 -2.88215 -0.00040 -0.00016 -0.00683 -0.00699 -2.88913 D35 -0.04876 0.00038 0.00103 0.00132 0.00236 -0.04640 D36 3.11290 0.00012 0.00069 0.00061 0.00130 3.11420 D37 2.91899 0.00039 0.00021 0.00467 0.00489 2.92388 D38 -0.20254 0.00013 -0.00014 0.00397 0.00383 -0.19871 D39 0.11537 -0.00034 -0.00133 -0.00115 -0.00248 0.11290 D40 -2.04428 -0.00021 -0.00104 -0.00032 -0.00137 -2.04565 D41 2.16001 -0.00008 -0.00111 -0.00091 -0.00202 2.15799 D42 -2.81531 -0.00036 -0.00038 -0.00530 -0.00569 -2.82099 D43 1.30823 -0.00023 -0.00010 -0.00448 -0.00458 1.30365 D44 -0.77066 -0.00010 -0.00017 -0.00506 -0.00523 -0.77589 D45 0.71514 -0.00003 0.00008 -0.00004 0.00004 0.71518 D46 -1.33445 0.00036 -0.00011 0.00073 0.00062 -1.33383 D47 2.82959 -0.00009 -0.00028 0.00024 -0.00005 2.82955 D48 -2.47253 0.00006 -0.00074 -0.00224 -0.00298 -2.47550 D49 1.76107 0.00045 -0.00093 -0.00146 -0.00240 1.75867 D50 -0.35808 0.00000 -0.00111 -0.00196 -0.00307 -0.36114 D51 0.17351 -0.00010 0.00003 -0.00041 -0.00038 0.17312 D52 -3.13365 0.00015 -0.00106 -0.00043 -0.00149 -3.13514 D53 -2.92944 -0.00018 0.00073 0.00145 0.00218 -2.92726 D54 0.04659 0.00007 -0.00036 0.00143 0.00107 0.04767 D55 0.02914 -0.00010 0.00134 0.00101 0.00235 0.03149 D56 -3.13341 -0.00017 0.00113 -0.00018 0.00095 -3.13247 D57 3.12939 -0.00002 0.00060 -0.00094 -0.00035 3.12904 D58 -0.03317 -0.00009 0.00039 -0.00214 -0.00175 -0.03491 D59 2.88776 0.00004 -0.00119 -0.00072 -0.00191 2.88585 D60 -0.04254 -0.00004 0.00019 -0.00021 -0.00002 -0.04256 D61 -0.25618 0.00001 -0.00113 -0.00090 -0.00204 -0.25822 D62 3.09670 -0.00007 0.00025 -0.00040 -0.00015 3.09656 D63 0.02274 -0.00000 0.00005 -0.00109 -0.00104 0.02170 D64 -3.14076 0.00002 -0.00064 0.00068 0.00004 -3.14072 D65 -3.11670 0.00002 -0.00001 -0.00093 -0.00093 -3.11764 D66 0.00298 0.00005 -0.00069 0.00084 0.00015 0.00313 D67 -0.05823 -0.00005 0.00024 -0.00780 -0.00756 -0.06580 D68 2.04753 0.00006 0.00043 -0.00653 -0.00610 2.04143 D69 -2.14056 -0.00007 0.00020 -0.00756 -0.00736 -2.14791 D70 3.08076 -0.00009 0.00031 -0.00800 -0.00770 3.07306 D71 -1.09666 0.00002 0.00050 -0.00673 -0.00623 -1.10290 D72 0.99844 -0.00011 0.00027 -0.00776 -0.00749 0.99094 D73 0.09390 -0.00014 -0.00104 0.00338 0.00234 0.09624 D74 2.11165 0.00008 -0.00099 0.00350 0.00252 2.11417 D75 -2.04454 -0.00015 -0.00115 0.00383 0.00268 -2.04186 D76 -3.00586 -0.00002 -0.00053 0.00442 0.00389 -3.00197 D77 -0.98812 0.00021 -0.00047 0.00455 0.00407 -0.98404 D78 1.13888 -0.00002 -0.00064 0.00487 0.00423 1.14311 D79 -3.11637 0.00012 0.00024 0.00024 0.00048 -3.11589 D80 -0.00548 0.00006 0.00043 -0.00033 0.00010 -0.00538 D81 -0.01124 0.00001 -0.00019 -0.00069 -0.00089 -0.01213 D82 3.09965 -0.00004 -0.00001 -0.00126 -0.00126 3.09838 D83 -0.03296 -0.00009 -0.00050 0.00022 -0.00029 -0.03325 D84 3.11523 -0.00016 -0.00057 0.00048 -0.00009 3.11514 D85 -3.14023 0.00002 -0.00008 0.00105 0.00097 -3.13925 D86 0.00796 -0.00005 -0.00015 0.00131 0.00117 0.00913 D87 0.01015 0.00002 0.00046 -0.00019 0.00027 0.01042 D88 -3.10031 0.00008 0.00027 0.00039 0.00065 -3.09966 D89 3.08356 -0.00007 -0.00029 0.00114 0.00085 3.08441 D90 -0.02690 -0.00000 -0.00048 0.00172 0.00124 -0.02566 D91 -0.00495 -0.00005 -0.00053 0.00100 0.00047 -0.00448 D92 3.12894 -0.00007 -0.00031 0.00041 0.00010 3.12904 D93 -3.08122 0.00006 0.00019 -0.00028 -0.00009 -3.08131 D94 0.05267 0.00004 0.00041 -0.00087 -0.00046 0.05222 D95 0.11211 -0.00002 -0.00219 -0.00646 -0.00865 0.10346 D96 2.20674 -0.00007 -0.00213 -0.00686 -0.00899 2.19775 D97 -1.97981 -0.00003 -0.00215 -0.00686 -0.00901 -1.98882 D98 -3.10804 -0.00014 -0.00305 -0.00494 -0.00800 -3.11604 D99 -1.01342 -0.00019 -0.00299 -0.00534 -0.00834 -1.02175 D100 1.08322 -0.00014 -0.00301 -0.00534 -0.00835 1.07487 D101 1.13522 0.00030 0.00581 0.00034 0.00614 1.14136 D102 -1.93830 0.00026 0.00573 0.00138 0.00711 -1.93119 D103 -0.94019 0.00003 0.00613 -0.00051 0.00562 -0.93457 D104 2.26947 -0.00001 0.00606 0.00053 0.00659 2.27606 D105 -3.02011 0.00011 0.00611 -0.00039 0.00571 -3.01440 D106 0.18955 0.00008 0.00603 0.00065 0.00668 0.19624 D107 0.00992 -0.00021 -0.00062 0.00085 0.00022 0.01015 D108 3.12908 0.00008 -0.00024 0.00167 0.00143 3.13050 D109 -3.11606 -0.00019 -0.00050 -0.00001 -0.00051 -3.11657 D110 0.00309 0.00010 -0.00012 0.00081 0.00069 0.00378 D111 3.10060 -0.00002 0.00097 0.00164 0.00260 3.10321 D112 -1.08746 -0.00002 0.00083 0.00234 0.00317 -1.08429 D113 1.04188 -0.00011 0.00096 0.00185 0.00281 1.04469 D114 -1.04297 0.00003 0.00074 0.00065 0.00140 -1.04157 D115 1.05215 0.00003 0.00060 0.00136 0.00196 1.05411 D116 -3.10169 -0.00006 0.00073 0.00087 0.00160 -3.10009 D117 1.05082 0.00005 0.00098 0.00122 0.00220 1.05302 D118 -3.13725 0.00005 0.00084 0.00193 0.00277 -3.13448 D119 -1.00791 -0.00004 0.00097 0.00144 0.00241 -1.00550 D120 -3.04275 -0.00004 0.00102 -0.00585 -0.00483 -3.04758 D121 -0.97305 -0.00007 0.00106 -0.00595 -0.00489 -0.97795 D122 1.14252 -0.00003 0.00099 -0.00567 -0.00467 1.13785 D123 1.09057 0.00023 0.00118 -0.00405 -0.00287 1.08770 D124 -3.12292 0.00020 0.00122 -0.00416 -0.00294 -3.12586 D125 -1.00735 0.00023 0.00115 -0.00387 -0.00272 -1.01006 D126 -0.98144 -0.00014 0.00090 -0.00486 -0.00396 -0.98539 D127 1.08826 -0.00016 0.00094 -0.00497 -0.00402 1.08424 D128 -3.07935 -0.00013 0.00088 -0.00468 -0.00380 -3.08316 D129 -3.00689 0.00011 -0.00102 -0.00176 -0.00278 -3.00967 D130 -0.93018 0.00014 -0.00095 -0.00183 -0.00277 -0.93295 D131 1.20191 0.00011 -0.00104 -0.00189 -0.00293 1.19898 D132 -0.92410 -0.00009 -0.00094 -0.00280 -0.00374 -0.92784 D133 1.15261 -0.00006 -0.00087 -0.00287 -0.00374 1.14887 D134 -2.99849 -0.00009 -0.00096 -0.00294 -0.00389 -3.00238 D135 1.19450 -0.00002 -0.00094 -0.00223 -0.00317 1.19133 D136 -3.01198 0.00000 -0.00086 -0.00230 -0.00316 -3.01514 D137 -0.87989 -0.00003 -0.00095 -0.00236 -0.00331 -0.88321 D138 0.00623 0.00005 -0.00026 0.00193 0.00167 0.00789 D139 -3.11090 0.00002 0.00051 -0.00007 0.00044 -3.11046 D140 3.12442 -0.00002 -0.00050 0.00062 0.00011 3.12453 D141 0.00728 -0.00005 0.00027 -0.00138 -0.00111 0.00618 D142 -3.02829 0.00011 -0.00023 -0.00364 -0.00388 -3.03217 D143 -0.96087 0.00008 -0.00014 -0.00352 -0.00366 -0.96453 D144 1.17844 0.00013 -0.00020 -0.00363 -0.00384 1.17460 D145 1.15459 -0.00003 -0.00049 -0.00414 -0.00463 1.14996 D146 -3.06117 -0.00007 -0.00040 -0.00402 -0.00442 -3.06558 D147 -0.92186 -0.00002 -0.00046 -0.00413 -0.00459 -0.92645 D148 -0.95423 -0.00007 -0.00026 -0.00415 -0.00441 -0.95864 D149 1.11320 -0.00011 -0.00016 -0.00403 -0.00419 1.10900 D150 -3.03068 -0.00006 -0.00023 -0.00414 -0.00437 -3.03505 D151 3.12768 -0.00023 0.00085 -0.00738 -0.00653 3.12115 D152 -1.07306 -0.00023 0.00087 -0.00691 -0.00604 -1.07910 D153 1.04679 -0.00030 0.00118 -0.00818 -0.00700 1.03979 D154 -1.02279 0.00013 0.00096 -0.00668 -0.00572 -1.02851 D155 1.05966 0.00013 0.00097 -0.00621 -0.00524 1.05442 D156 -3.10368 0.00006 0.00128 -0.00748 -0.00620 -3.10988 D157 1.06391 0.00014 0.00093 -0.00635 -0.00542 1.05849 D158 -3.13683 0.00014 0.00094 -0.00587 -0.00493 3.14142 D159 -1.01699 0.00007 0.00126 -0.00714 -0.00589 -1.02287 D160 3.13865 0.00011 0.00242 -0.00826 -0.00585 3.13280 D161 -1.05884 0.00013 0.00234 -0.00870 -0.00636 -1.06519 D162 1.05974 0.00008 0.00245 -0.00845 -0.00600 1.05374 D163 1.02179 -0.00012 0.00246 -0.00816 -0.00570 1.01609 D164 3.10749 -0.00011 0.00238 -0.00859 -0.00621 3.10128 D165 -1.05712 -0.00015 0.00248 -0.00834 -0.00586 -1.06298 D166 -1.07140 -0.00007 0.00248 -0.00916 -0.00668 -1.07808 D167 1.01430 -0.00006 0.00240 -0.00959 -0.00719 1.00711 D168 3.13288 -0.00010 0.00250 -0.00934 -0.00684 3.12604 D169 -0.00182 0.00006 0.00041 -0.00141 -0.00100 -0.00282 D170 -3.13470 0.00008 0.00017 -0.00076 -0.00059 -3.13529 D171 -3.13593 -0.00002 0.00034 -0.00112 -0.00078 -3.13671 D172 0.01438 0.00000 0.00009 -0.00046 -0.00037 0.01401 D173 3.12926 0.00007 -0.00085 0.00181 0.00095 3.13022 D174 -1.08075 0.00006 -0.00100 0.00228 0.00128 -1.07948 D175 1.05791 0.00002 -0.00078 0.00153 0.00075 1.05866 D176 1.05942 0.00001 -0.00092 0.00214 0.00121 1.06064 D177 3.13259 -0.00001 -0.00107 0.00261 0.00154 3.13413 D178 -1.01193 -0.00005 -0.00085 0.00186 0.00101 -1.01093 D179 -1.08508 -0.00005 -0.00079 0.00206 0.00128 -1.08380 D180 0.98809 -0.00006 -0.00093 0.00253 0.00160 0.98969 D181 3.12675 -0.00010 -0.00071 0.00178 0.00107 3.12782 D182 -3.12523 -0.00000 0.00021 0.00140 0.00160 -3.12363 D183 -1.04077 -0.00002 0.00017 0.00135 0.00152 -1.03925 D184 1.08112 0.00001 0.00029 0.00115 0.00144 1.08257 D185 -1.04100 -0.00000 0.00033 0.00098 0.00131 -1.03969 D186 1.04346 -0.00002 0.00030 0.00093 0.00122 1.04468 D187 -3.11783 0.00001 0.00042 0.00073 0.00115 -3.11669 D188 1.09461 0.00006 0.00016 0.00128 0.00144 1.09605 D189 -3.10411 0.00005 0.00013 0.00123 0.00136 -3.10275 D190 -0.98222 0.00008 0.00025 0.00104 0.00128 -0.98094 D191 -3.11766 -0.00005 0.00104 -0.00237 -0.00133 -3.11899 D192 -1.04087 -0.00002 0.00086 -0.00188 -0.00101 -1.04188 D193 1.07265 -0.00008 0.00106 -0.00270 -0.00164 1.07101 D194 1.08248 0.00000 0.00095 -0.00240 -0.00145 1.08103 D195 -3.12391 0.00003 0.00077 -0.00190 -0.00114 -3.12505 D196 -1.01040 -0.00003 0.00096 -0.00272 -0.00176 -1.01216 D197 -1.05453 0.00002 0.00106 -0.00238 -0.00132 -1.05586 D198 1.02226 0.00005 0.00088 -0.00189 -0.00101 1.02125 D199 3.13577 -0.00001 0.00107 -0.00271 -0.00163 3.13414 D200 0.04621 -0.00003 0.00001 0.00072 0.00073 0.04694 D201 -3.08896 -0.00007 0.00002 0.00009 0.00011 -3.08884 D202 3.12451 0.00002 0.00009 -0.00025 -0.00016 3.12435 D203 -0.01065 -0.00002 0.00010 -0.00088 -0.00078 -0.01143 D204 3.08519 0.00003 -0.00003 -0.00028 -0.00031 3.08488 D205 -0.05038 0.00006 0.00020 -0.00064 -0.00044 -0.05082 D206 0.01074 0.00001 -0.00009 0.00075 0.00066 0.01139 D207 -3.12483 0.00003 0.00014 0.00038 0.00052 -3.12431 D208 -3.14100 0.00002 -0.00007 0.00059 0.00051 -3.14049 D209 0.00326 0.00001 -0.00007 0.00054 0.00047 0.00373 D210 0.00705 -0.00002 -0.00007 -0.00005 -0.00011 0.00694 D211 -3.13187 -0.00003 -0.00007 -0.00009 -0.00015 -3.13203 D212 -3.14000 -0.00001 0.00008 -0.00040 -0.00032 -3.14032 D213 0.00443 -0.00000 0.00004 -0.00005 -0.00001 0.00442 D214 0.00426 -0.00003 0.00007 -0.00044 -0.00036 0.00390 D215 -3.13450 -0.00001 0.00004 -0.00009 -0.00005 -3.13455 D216 3.13492 -0.00001 -0.00007 -0.00011 -0.00018 3.13474 D217 -0.00432 -0.00000 -0.00004 -0.00008 -0.00011 -0.00444 D218 -0.00384 0.00000 -0.00010 0.00024 0.00013 -0.00370 D219 3.14010 0.00001 -0.00007 0.00027 0.00020 3.14030 D220 -0.00349 -0.00000 0.00006 -0.00029 -0.00023 -0.00372 D221 3.13215 -0.00002 -0.00016 0.00007 -0.00009 3.13206 D222 3.14044 0.00001 0.00010 -0.00025 -0.00016 3.14029 D223 -0.00710 -0.00002 -0.00013 0.00011 -0.00002 -0.00713 Item Value Threshold Converged? Maximum Force 0.006932 0.000450 NO RMS Force 0.000626 0.000300 NO Maximum Displacement 0.062625 0.001800 NO RMS Displacement 0.012732 0.001200 NO Predicted change in Energy=-4.830609D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.780545 -0.651552 0.118746 2 16 0 -1.700520 0.602320 -1.538153 3 16 0 -4.464318 -0.264599 0.010703 4 16 0 -3.684344 0.979321 1.436523 5 16 0 -1.900289 0.071611 1.924303 6 7 0 1.742327 -0.298678 1.156747 7 7 0 0.783431 -1.678921 2.554365 8 7 0 1.608568 -0.661267 -1.324430 9 7 0 0.265733 -2.037273 -2.354756 10 7 0 1.389329 1.693417 -0.427869 11 7 0 0.144851 3.474436 -0.141290 12 5 0 2.138766 0.314343 -0.223706 13 6 0 0.618569 -1.056541 1.348355 14 6 0 2.567406 -0.392207 2.272606 15 1 0 3.508691 0.144243 2.338672 16 6 0 1.971257 -1.242262 3.146813 17 1 0 2.289048 -1.588800 4.123548 18 6 0 0.019108 -2.836896 3.128111 19 6 0 -0.954597 -3.407688 2.092727 20 1 0 -1.457814 -4.274658 2.549329 21 1 0 -1.715588 -2.680012 1.779360 22 1 0 -0.397599 -3.754041 1.205502 23 6 0 -0.707274 -2.394952 4.407398 24 1 0 -1.183767 -3.273759 4.870560 25 1 0 0.009618 -1.973034 5.131583 26 1 0 -1.477753 -1.643959 4.182711 27 6 0 1.033367 -3.950607 3.470764 28 1 0 0.472857 -4.851713 3.763348 29 1 0 1.655238 -4.191532 2.593408 30 1 0 1.689091 -3.678345 4.311234 31 6 0 0.387081 -1.261332 -1.241929 32 6 0 2.225225 -1.013845 -2.518877 33 1 0 3.205282 -0.637744 -2.796059 34 6 0 1.393457 -1.877032 -3.161112 35 1 0 1.509990 -2.402284 -4.102779 36 6 0 -0.851213 -2.952407 -2.746076 37 6 0 -1.927717 -3.032634 -1.658546 38 1 0 -2.649991 -3.805105 -1.968547 39 1 0 -1.498820 -3.328183 -0.689728 40 1 0 -2.463764 -2.081125 -1.540200 41 6 0 -1.482177 -2.431595 -4.048935 42 1 0 -2.291563 -3.114832 -4.351625 43 1 0 -1.903635 -1.426492 -3.887450 44 1 0 -0.745136 -2.389735 -4.867175 45 6 0 -0.256750 -4.358472 -2.954659 46 1 0 -1.065662 -5.050991 -3.235108 47 1 0 0.497639 -4.374830 -3.756050 48 1 0 0.207660 -4.718876 -2.021532 49 6 0 0.615891 2.356824 0.436114 50 1 0 0.384582 2.017645 1.440874 51 6 0 1.402001 2.407382 -1.611927 52 1 0 1.968175 2.058445 -2.471844 53 6 0 0.630169 3.519977 -1.439711 54 1 0 0.378028 4.328219 -2.117274 55 6 0 -0.809701 4.473134 0.439335 56 6 0 -1.088067 4.117135 1.902178 57 1 0 -1.780046 4.869579 2.307916 58 1 0 -1.562084 3.125992 1.989188 59 1 0 -0.165409 4.137218 2.505082 60 6 0 -0.159418 5.861954 0.343892 61 1 0 -0.843124 6.603375 0.784313 62 1 0 0.792572 5.885392 0.897347 63 1 0 0.027178 6.150449 -0.702314 64 6 0 -2.112040 4.416819 -0.376959 65 1 0 -2.813569 5.163790 0.026328 66 1 0 -1.927482 4.654236 -1.437347 67 1 0 -2.567520 3.415806 -0.309244 68 6 0 3.746417 0.509020 -0.323569 69 6 0 4.568718 -0.640566 -0.321389 70 1 0 4.093785 -1.630295 -0.297416 71 6 0 5.963786 -0.550914 -0.341924 72 1 0 6.572668 -1.459456 -0.340673 73 6 0 6.581263 0.709273 -0.360968 74 1 0 7.671774 0.787168 -0.378291 75 6 0 5.792028 1.864035 -0.353803 76 1 0 6.264756 2.850307 -0.362030 77 6 0 4.391827 1.759440 -0.333109 78 1 0 3.797214 2.679458 -0.318722 79 16 0 -3.763994 0.556221 -1.737340 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0861871 0.0720620 0.0621367 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7407.4763612119 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187222 LenP2D= 359342. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.47D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999986 0.002629 0.000850 0.004437 Ang= 0.60 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73596627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3449. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 4800 4604. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3449. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 4867 2806. EnCoef did 7 forward-backward iterations Error on total polarization charges = 0.02438 SCF Done: E(RMN15L) = -4904.30943487 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187222 LenP2D= 359342. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000969435 0.000843152 -0.001067737 2 16 -0.002426408 0.000019700 -0.000501615 3 16 -0.000263618 0.000671598 -0.003178667 4 16 0.000889650 -0.000581551 -0.000038770 5 16 -0.000126413 -0.000200965 0.001357263 6 7 -0.000071272 0.000240347 -0.000048900 7 7 0.000204295 0.000089410 -0.000122446 8 7 0.000301249 -0.000056980 -0.000370918 9 7 0.000037693 0.000262583 0.000086138 10 7 -0.000595558 -0.000274572 -0.000004309 11 7 0.000099049 0.000128400 0.000009658 12 5 0.000128885 0.000111607 0.000070252 13 6 -0.000008407 -0.000070145 0.000534173 14 6 -0.000156665 -0.000260668 -0.000289629 15 1 -0.000008521 0.000084983 0.000029404 16 6 0.000184590 -0.000175479 0.000354103 17 1 -0.000003388 0.000057834 0.000137191 18 6 -0.000231883 0.000076675 0.000027997 19 6 0.000090555 -0.000149487 0.000146361 20 1 0.000034855 -0.000016676 -0.000052865 21 1 -0.000056702 -0.000045957 -0.000039729 22 1 -0.000119978 -0.000018903 -0.000060638 23 6 -0.000158472 0.000049172 -0.000081647 24 1 0.000038199 0.000044021 0.000021130 25 1 0.000002033 0.000058841 0.000005945 26 1 0.000086374 0.000074301 0.000169691 27 6 0.000074558 0.000108060 -0.000172266 28 1 -0.000001092 -0.000059940 -0.000040201 29 1 -0.000009035 0.000046274 -0.000015991 30 1 -0.000042638 0.000014178 -0.000116303 31 6 -0.000351171 -0.000471703 -0.000061273 32 6 -0.000171229 0.000076412 0.000440605 33 1 0.000073890 0.000028113 -0.000060167 34 6 0.000116114 0.000109394 0.000063728 35 1 0.000037798 -0.000064286 -0.000096236 36 6 0.000090628 -0.000190129 -0.000015702 37 6 -0.000177861 0.000016428 0.000092436 38 1 0.000025817 0.000041650 -0.000045597 39 1 0.000012842 -0.000108524 -0.000037857 40 1 -0.000021306 0.000019446 0.000094903 41 6 0.000165886 -0.000087426 0.000037906 42 1 -0.000020651 -0.000033819 -0.000007076 43 1 0.000017511 0.000029852 -0.000002498 44 1 -0.000054860 0.000033919 -0.000016427 45 6 0.000029278 0.000018971 0.000067800 46 1 -0.000022627 0.000086232 -0.000071732 47 1 0.000043946 -0.000011402 -0.000005462 48 1 0.000047154 0.000007179 -0.000115902 49 6 0.000363076 -0.000011856 -0.000158918 50 1 0.000019955 0.000020641 0.000023447 51 6 0.000101987 0.000272056 0.000082538 52 1 0.000049991 0.000014758 -0.000077585 53 6 -0.000222320 -0.000257181 0.000074584 54 1 0.000046047 -0.000079326 -0.000021928 55 6 -0.000014829 0.000013125 0.000054920 56 6 -0.000070117 -0.000036748 -0.000014566 57 1 0.000021220 -0.000025024 0.000029187 58 1 -0.000024423 0.000037949 -0.000089113 59 1 0.000051037 -0.000029119 0.000018142 60 6 0.000036264 0.000069833 -0.000038513 61 1 0.000000006 -0.000002202 0.000033293 62 1 0.000001460 -0.000024852 -0.000006488 63 1 -0.000025706 0.000006795 0.000003080 64 6 0.000020828 0.000032205 -0.000137846 65 1 0.000040940 0.000025702 0.000047352 66 1 -0.000001838 0.000051996 0.000001538 67 1 0.000027345 -0.000023811 0.000226466 68 6 -0.000025632 -0.000107071 0.000060090 69 6 0.000007106 -0.000005105 -0.000142642 70 1 -0.000005872 -0.000039339 0.000042745 71 6 -0.000082110 -0.000038061 -0.000058673 72 1 0.000054915 0.000019520 0.000034134 73 6 -0.000061164 -0.000109180 0.000008672 74 1 0.000020063 0.000037487 0.000008439 75 6 0.000013561 -0.000061262 0.000109634 76 1 -0.000006710 0.000017460 -0.000039079 77 6 0.000075263 0.000062156 0.000028621 78 1 -0.000040546 0.000009432 -0.000027133 79 16 0.000927680 -0.000411099 0.002917476 ------------------------------------------------------------------- Cartesian Forces: Max 0.003178667 RMS 0.000386881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011014443 RMS 0.000984206 Search for a local minimum. Step number 26 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 18 20 21 22 23 24 25 26 DE= -3.94D-05 DEPred=-4.83D-05 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 6.80D-02 DXNew= 4.2426D-01 2.0406D-01 Trust test= 8.16D-01 RLast= 6.80D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 1 1 0 1 -1 1 0 -1 1 -1 0 0 0 -1 1 -1 0 ITU= 1 0 0 -1 1 0 Eigenvalues --- 0.00246 0.00332 0.00333 0.00364 0.00407 Eigenvalues --- 0.00420 0.00440 0.00466 0.00516 0.00588 Eigenvalues --- 0.00611 0.00699 0.00884 0.01011 0.01237 Eigenvalues --- 0.01283 0.01426 0.01501 0.01540 0.01680 Eigenvalues --- 0.01764 0.01800 0.01923 0.02147 0.02203 Eigenvalues --- 0.02229 0.02246 0.02271 0.02281 0.02289 Eigenvalues --- 0.02323 0.02392 0.02478 0.02511 0.02513 Eigenvalues --- 0.02560 0.02590 0.02591 0.02604 0.02633 Eigenvalues --- 0.02913 0.03240 0.03539 0.03701 0.04556 Eigenvalues --- 0.04670 0.04834 0.04957 0.05101 0.05346 Eigenvalues --- 0.05386 0.05464 0.05477 0.05503 0.05504 Eigenvalues --- 0.05531 0.05572 0.05613 0.05622 0.05628 Eigenvalues --- 0.05669 0.05719 0.05769 0.05773 0.05814 Eigenvalues --- 0.05843 0.05853 0.05873 0.05927 0.05959 Eigenvalues --- 0.06037 0.06114 0.06145 0.06573 0.07077 Eigenvalues --- 0.08132 0.08594 0.10639 0.12103 0.12687 Eigenvalues --- 0.13790 0.13924 0.14679 0.15045 0.15230 Eigenvalues --- 0.15400 0.15508 0.15701 0.15791 0.15897 Eigenvalues --- 0.15954 0.15977 0.15992 0.15994 0.15994 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16009 0.16014 0.16020 0.16039 0.16051 Eigenvalues --- 0.16080 0.16154 0.16184 0.16320 0.16545 Eigenvalues --- 0.16890 0.17045 0.17114 0.18242 0.18467 Eigenvalues --- 0.19666 0.21590 0.21929 0.22000 0.22023 Eigenvalues --- 0.22652 0.22896 0.22909 0.23159 0.23481 Eigenvalues --- 0.23591 0.23688 0.24311 0.24605 0.24969 Eigenvalues --- 0.25827 0.26061 0.26335 0.27378 0.28644 Eigenvalues --- 0.29121 0.29172 0.29333 0.29482 0.29636 Eigenvalues --- 0.29924 0.30041 0.30092 0.30121 0.31071 Eigenvalues --- 0.31292 0.32105 0.32640 0.32944 0.33134 Eigenvalues --- 0.33622 0.36379 0.40628 0.41214 0.42138 Eigenvalues --- 0.42716 0.44285 0.44406 0.46294 0.46699 Eigenvalues --- 0.46918 0.47998 0.48285 0.48705 0.49330 Eigenvalues --- 0.49965 0.50990 0.51033 0.51085 0.51200 Eigenvalues --- 0.51292 0.51300 0.51313 0.51326 0.51330 Eigenvalues --- 0.51341 0.51346 0.51357 0.51375 0.51385 Eigenvalues --- 0.51389 0.51400 0.51411 0.51414 0.51437 Eigenvalues --- 0.51453 0.51472 0.51480 0.51523 0.51547 Eigenvalues --- 0.51657 0.51737 0.51883 0.53395 0.53726 Eigenvalues --- 0.54642 0.56073 0.56484 0.57200 0.57591 Eigenvalues --- 0.57604 0.57633 0.57641 0.57670 0.57687 Eigenvalues --- 0.57700 0.57725 0.57739 0.57807 0.57836 Eigenvalues --- 0.58550 0.71699 0.91258 1.64639 5.44943 Eigenvalues --- 1638.86197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 RFO step: Lambda=-3.58882183D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43410 -0.28232 -0.15178 Iteration 1 RMS(Cart)= 0.00604279 RMS(Int)= 0.00001274 Iteration 2 RMS(Cart)= 0.00001808 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29424 -0.00167 -0.00039 0.00028 -0.00010 4.29413 R2 4.24109 -0.00055 -0.00061 0.00055 -0.00005 4.24104 R3 3.60213 0.00009 -0.00027 0.00064 0.00036 3.60250 R4 3.57883 0.00009 -0.00007 0.00023 0.00016 3.57899 R5 3.91849 -0.00002 -0.00104 -0.00000 -0.00104 3.91745 R6 3.86755 -0.00176 0.00008 0.00055 0.00062 3.86818 R7 3.89335 0.00101 -0.00048 -0.00058 -0.00105 3.89230 R8 2.95100 0.00042 -0.00031 0.00045 0.00014 2.95115 R9 2.58686 0.00046 0.00032 0.00027 0.00059 2.58744 R10 2.62845 -0.00018 -0.00009 -0.00018 -0.00027 2.62818 R11 2.58347 0.00008 0.00032 -0.00017 0.00015 2.58361 R12 2.64062 -0.00018 -0.00009 -0.00033 -0.00042 2.64020 R13 2.83728 -0.00014 0.00003 -0.00061 -0.00057 2.83671 R14 2.95458 -0.00034 0.00031 -0.00023 0.00008 2.95466 R15 2.57649 -0.00020 0.00019 0.00009 0.00028 2.57677 R16 2.62616 -0.00018 0.00003 -0.00014 -0.00011 2.62605 R17 2.57391 0.00027 0.00016 -0.00016 0.00001 2.57392 R18 2.63727 0.00008 0.00008 0.00009 0.00017 2.63743 R19 2.82713 0.00013 0.00005 -0.00016 -0.00011 2.82702 R20 2.99102 0.00001 -0.00002 0.00001 -0.00001 2.99101 R21 2.52459 -0.00044 -0.00006 -0.00045 -0.00052 2.52408 R22 2.61295 -0.00002 -0.00011 0.00005 -0.00006 2.61289 R23 2.53838 -0.00019 0.00012 -0.00012 0.00001 2.53839 R24 2.62087 -0.00007 -0.00000 -0.00008 -0.00009 2.62079 R25 2.83187 -0.00013 0.00001 -0.00027 -0.00027 2.83161 R26 3.06603 -0.00020 -0.00010 -0.00048 -0.00058 3.06544 R27 2.05117 0.00005 0.00003 0.00008 0.00011 2.05128 R28 2.56490 0.00007 -0.00013 0.00011 -0.00002 2.56488 R29 2.04849 0.00013 -0.00001 0.00018 0.00018 2.04867 R30 2.89438 0.00021 -0.00015 0.00070 0.00055 2.89493 R31 2.90276 0.00009 0.00008 0.00013 0.00021 2.90297 R32 2.91930 -0.00018 0.00039 -0.00022 0.00017 2.91947 R33 2.08157 -0.00006 -0.00007 -0.00001 -0.00009 2.08149 R34 2.07596 0.00008 -0.00003 0.00009 0.00007 2.07603 R35 2.08502 -0.00011 -0.00041 -0.00006 -0.00047 2.08456 R36 2.08202 -0.00000 -0.00019 0.00006 -0.00013 2.08189 R37 2.08418 0.00006 -0.00004 0.00011 0.00008 2.08426 R38 2.07708 -0.00020 -0.00024 -0.00014 -0.00038 2.07670 R39 2.08022 -0.00001 -0.00002 0.00007 0.00004 2.08026 R40 2.08258 -0.00001 -0.00012 0.00005 -0.00007 2.08251 R41 2.07912 0.00002 -0.00027 0.00010 -0.00016 2.07895 R42 2.05172 0.00009 0.00001 0.00012 0.00012 2.05184 R43 2.56988 -0.00018 -0.00015 -0.00007 -0.00022 2.56967 R44 2.04947 0.00005 0.00005 0.00007 0.00012 2.04958 R45 2.89567 0.00019 -0.00002 0.00062 0.00059 2.89627 R46 2.90723 0.00006 0.00012 -0.00017 -0.00005 2.90718 R47 2.91160 -0.00003 0.00034 0.00013 0.00047 2.91207 R48 2.08256 -0.00006 -0.00017 -0.00001 -0.00018 2.08237 R49 2.07862 -0.00011 -0.00029 0.00008 -0.00022 2.07840 R50 2.07588 -0.00006 -0.00018 0.00009 -0.00009 2.07579 R51 2.08174 0.00003 -0.00009 0.00008 -0.00001 2.08173 R52 2.08208 -0.00001 -0.00018 -0.00000 -0.00018 2.08190 R53 2.08256 -0.00004 -0.00010 0.00002 -0.00008 2.08248 R54 2.08091 -0.00011 -0.00008 -0.00006 -0.00013 2.08077 R55 2.08007 0.00004 -0.00010 0.00011 0.00001 2.08008 R56 2.08410 -0.00007 -0.00033 -0.00005 -0.00037 2.08372 R57 2.05111 0.00001 0.00007 0.00002 0.00009 2.05120 R58 2.05430 0.00005 0.00005 0.00008 0.00013 2.05444 R59 2.57949 0.00007 -0.00006 0.00007 0.00000 2.57950 R60 2.04922 0.00006 0.00007 0.00010 0.00016 2.04938 R61 2.89328 -0.00004 0.00007 0.00001 0.00008 2.89336 R62 2.90354 0.00003 0.00012 0.00000 0.00012 2.90367 R63 2.90649 -0.00011 0.00020 -0.00029 -0.00009 2.90640 R64 2.07838 -0.00003 -0.00007 0.00002 -0.00005 2.07833 R65 2.08267 -0.00010 -0.00014 -0.00001 -0.00015 2.08252 R66 2.08316 -0.00002 -0.00017 0.00005 -0.00013 2.08303 R67 2.07967 -0.00002 -0.00011 0.00006 -0.00005 2.07962 R68 2.08140 -0.00002 -0.00013 0.00003 -0.00011 2.08129 R69 2.08093 -0.00002 -0.00011 0.00003 -0.00007 2.08085 R70 2.08106 -0.00006 -0.00015 -0.00001 -0.00015 2.08090 R71 2.08286 -0.00002 -0.00021 0.00006 -0.00015 2.08271 R72 2.08220 0.00021 -0.00006 0.00028 0.00021 2.08241 R73 2.67096 -0.00010 0.00001 -0.00014 -0.00013 2.67083 R74 2.65921 -0.00003 -0.00002 -0.00001 -0.00003 2.65919 R75 2.07500 0.00006 -0.00005 0.00013 0.00009 2.07509 R76 2.64202 -0.00009 -0.00002 -0.00011 -0.00013 2.64189 R77 2.06680 0.00007 0.00000 0.00012 0.00012 2.06692 R78 2.65216 -0.00008 -0.00003 -0.00004 -0.00007 2.65210 R79 2.06628 0.00004 -0.00001 0.00010 0.00009 2.06637 R80 2.64320 -0.00005 0.00001 -0.00007 -0.00005 2.64314 R81 2.06687 0.00004 -0.00001 0.00010 0.00009 2.06696 R82 2.65366 -0.00006 0.00001 -0.00004 -0.00003 2.65362 R83 2.07027 0.00004 -0.00000 0.00012 0.00012 2.07039 A1 1.77911 -0.00318 -0.00095 0.00127 0.00033 1.77944 A2 2.65671 0.00343 0.00133 0.00339 0.00471 2.66142 A3 1.47405 0.00158 0.00044 0.00090 0.00133 1.47538 A4 1.48640 0.00134 -0.00210 -0.00062 -0.00272 1.48368 A5 1.51329 0.00004 0.00106 0.00011 0.00118 1.51446 A6 2.04952 -0.00807 -0.00090 0.00055 -0.00034 2.04917 A7 1.79997 0.00569 0.00023 -0.00147 -0.00123 1.79873 A8 1.96441 -0.00176 -0.00097 0.00160 0.00063 1.96505 A9 2.15253 0.00028 0.00026 -0.00010 0.00016 2.15268 A10 2.19566 -0.00021 -0.00007 -0.00033 -0.00039 2.19527 A11 1.91499 -0.00007 -0.00001 -0.00003 -0.00003 1.91496 A12 1.91162 0.00002 -0.00004 0.00028 0.00023 1.91185 A13 2.24827 0.00061 0.00010 0.00088 0.00097 2.24924 A14 2.10799 -0.00063 0.00033 -0.00168 -0.00135 2.10664 A15 2.13630 -0.00028 0.00019 -0.00065 -0.00046 2.13584 A16 2.23057 0.00008 -0.00009 0.00063 0.00053 2.23109 A17 1.91547 0.00021 -0.00011 0.00021 0.00010 1.91557 A18 1.91205 -0.00002 0.00002 0.00022 0.00024 1.91228 A19 2.25067 0.00044 0.00008 -0.00013 -0.00006 2.25062 A20 2.12046 -0.00043 -0.00010 -0.00009 -0.00019 2.12028 A21 2.24385 -0.00003 0.00062 0.00035 0.00097 2.24481 A22 2.16038 -0.00004 -0.00061 -0.00040 -0.00101 2.15937 A23 1.87832 0.00007 -0.00001 0.00010 0.00008 1.87840 A24 1.88288 0.00004 -0.00020 0.00015 -0.00006 1.88282 A25 2.22851 -0.00010 0.00025 -0.00011 0.00014 2.22865 A26 2.16971 0.00005 0.00003 -0.00015 -0.00012 2.16959 A27 1.86639 -0.00004 0.00032 0.00002 0.00034 1.86673 A28 1.91331 0.00003 -0.00045 0.00077 0.00032 1.91364 A29 1.93164 0.00000 0.00000 0.00012 0.00012 1.93176 A30 1.86743 0.00011 -0.00025 -0.00059 -0.00084 1.86660 A31 1.94717 -0.00027 0.00034 -0.00074 -0.00040 1.94677 A32 1.93551 0.00017 0.00003 0.00040 0.00043 1.93595 A33 1.97646 -0.00084 -0.00020 -0.00092 -0.00112 1.97535 A34 2.42537 0.00091 0.00011 0.00138 0.00149 2.42686 A35 1.85097 -0.00008 -0.00010 -0.00011 -0.00022 1.85075 A36 2.12941 0.00006 0.00046 0.00009 0.00055 2.12996 A37 1.87369 0.00004 0.00009 0.00000 0.00009 1.87378 A38 2.27999 -0.00010 -0.00054 -0.00014 -0.00069 2.27930 A39 1.87129 0.00010 0.00012 0.00000 0.00012 1.87141 A40 2.13096 -0.00009 0.00052 -0.00040 0.00011 2.13107 A41 2.28074 0.00000 -0.00064 0.00043 -0.00021 2.28054 A42 1.93128 0.00005 -0.00066 0.00058 -0.00008 1.93120 A43 1.91461 0.00016 0.00005 0.00035 0.00040 1.91501 A44 1.88236 -0.00030 0.00044 -0.00236 -0.00192 1.88044 A45 1.94936 -0.00007 0.00022 0.00104 0.00126 1.95062 A46 1.87409 0.00022 0.00004 0.00088 0.00092 1.87500 A47 1.91045 -0.00008 -0.00007 -0.00062 -0.00070 1.90975 A48 1.87918 0.00005 0.00020 0.00019 0.00039 1.87958 A49 1.96748 -0.00003 -0.00001 0.00029 0.00028 1.96775 A50 1.91733 0.00004 -0.00083 0.00005 -0.00079 1.91654 A51 1.89983 -0.00002 0.00023 -0.00004 0.00019 1.90002 A52 1.89323 -0.00001 0.00020 -0.00013 0.00007 1.89330 A53 1.90525 -0.00002 0.00023 -0.00036 -0.00013 1.90512 A54 1.90195 -0.00005 -0.00037 -0.00028 -0.00065 1.90130 A55 1.92788 -0.00001 -0.00010 0.00001 -0.00010 1.92778 A56 1.93672 0.00004 -0.00007 0.00031 0.00024 1.93696 A57 1.88623 -0.00000 0.00018 -0.00025 -0.00008 1.88615 A58 1.90473 0.00001 0.00015 -0.00001 0.00013 1.90487 A59 1.90550 0.00002 0.00023 0.00022 0.00044 1.90594 A60 1.89104 -0.00005 -0.00003 0.00002 -0.00002 1.89102 A61 1.92997 0.00005 -0.00028 0.00032 0.00004 1.93002 A62 1.96312 -0.00016 -0.00007 -0.00071 -0.00079 1.96234 A63 1.89649 0.00002 0.00008 0.00008 0.00016 1.89665 A64 1.87863 0.00011 0.00009 0.00043 0.00052 1.87915 A65 1.90281 0.00003 0.00023 -0.00011 0.00012 1.90293 A66 2.04218 -0.00005 -0.00051 0.00021 -0.00030 2.04188 A67 2.36815 0.00027 0.00073 0.00068 0.00140 2.36955 A68 1.85574 -0.00020 -0.00007 -0.00018 -0.00025 1.85549 A69 2.13186 0.00002 0.00033 0.00000 0.00033 2.13219 A70 1.87082 0.00002 0.00016 0.00003 0.00019 1.87101 A71 2.28024 -0.00004 -0.00050 0.00004 -0.00046 2.27978 A72 1.86947 -0.00003 -0.00004 -0.00012 -0.00017 1.86930 A73 2.13282 0.00004 0.00045 -0.00008 0.00037 2.13319 A74 2.28067 -0.00001 -0.00038 0.00022 -0.00016 2.28050 A75 1.95076 0.00008 0.00011 -0.00043 -0.00032 1.95044 A76 1.89720 0.00003 -0.00026 -0.00007 -0.00033 1.89686 A77 1.88134 -0.00014 -0.00018 -0.00059 -0.00077 1.88057 A78 1.90778 -0.00001 0.00041 0.00070 0.00110 1.90888 A79 1.89585 0.00003 -0.00007 0.00039 0.00032 1.89616 A80 1.93107 -0.00000 -0.00001 -0.00001 -0.00002 1.93105 A81 1.87286 -0.00007 -0.00010 -0.00004 -0.00014 1.87272 A82 1.94469 0.00003 -0.00055 0.00010 -0.00045 1.94425 A83 1.95404 0.00012 -0.00002 0.00046 0.00044 1.95447 A84 1.89123 -0.00000 0.00029 -0.00007 0.00021 1.89144 A85 1.89403 -0.00002 0.00008 -0.00001 0.00007 1.89410 A86 1.90511 -0.00006 0.00032 -0.00045 -0.00013 1.90498 A87 1.90082 0.00005 0.00065 0.00008 0.00074 1.90156 A88 1.91940 -0.00003 -0.00072 0.00011 -0.00061 1.91879 A89 1.94695 -0.00002 -0.00013 -0.00032 -0.00044 1.94650 A90 1.90182 -0.00000 0.00019 0.00013 0.00032 1.90214 A91 1.88697 0.00002 0.00021 0.00023 0.00044 1.88741 A92 1.90710 -0.00000 -0.00017 -0.00023 -0.00040 1.90670 A93 1.90178 -0.00003 -0.00009 -0.00009 -0.00018 1.90160 A94 1.95687 0.00002 -0.00012 0.00007 -0.00005 1.95682 A95 1.92426 -0.00005 -0.00034 0.00001 -0.00033 1.92394 A96 1.88461 0.00001 0.00000 -0.00011 -0.00011 1.88450 A97 1.89579 0.00006 0.00029 0.00022 0.00051 1.89630 A98 1.89922 -0.00001 0.00027 -0.00009 0.00018 1.89940 A99 1.91579 0.00007 0.00010 -0.00001 0.00009 1.91588 A100 2.17350 -0.00007 -0.00008 -0.00018 -0.00026 2.17324 A101 2.19344 -0.00000 -0.00003 0.00014 0.00011 2.19356 A102 2.11345 0.00010 0.00048 0.00005 0.00053 2.11398 A103 1.88352 -0.00008 -0.00002 -0.00002 -0.00004 1.88347 A104 2.28619 -0.00002 -0.00046 -0.00001 -0.00047 2.28572 A105 1.86420 -0.00010 0.00013 -0.00018 -0.00005 1.86415 A106 2.12713 0.00010 0.00049 0.00005 0.00054 2.12767 A107 2.29182 -0.00000 -0.00062 0.00014 -0.00048 2.29134 A108 1.90821 0.00008 -0.00017 0.00041 0.00023 1.90844 A109 1.88466 0.00002 -0.00004 0.00024 0.00020 1.88486 A110 1.88528 -0.00013 0.00002 -0.00101 -0.00100 1.88428 A111 1.92460 -0.00007 -0.00008 0.00002 -0.00006 1.92454 A112 1.92264 -0.00001 0.00024 0.00000 0.00024 1.92288 A113 1.93745 0.00011 0.00003 0.00033 0.00036 1.93781 A114 1.88366 0.00001 0.00033 -0.00008 0.00024 1.88391 A115 1.94200 0.00003 -0.00018 0.00024 0.00006 1.94207 A116 1.94566 -0.00005 -0.00051 -0.00002 -0.00053 1.94513 A117 1.89181 -0.00002 0.00018 -0.00037 -0.00019 1.89163 A118 1.88849 0.00004 0.00022 0.00020 0.00042 1.88891 A119 1.91049 0.00000 -0.00000 0.00002 0.00001 1.91050 A120 1.89775 -0.00004 -0.00011 -0.00021 -0.00032 1.89743 A121 1.93245 0.00001 -0.00018 0.00006 -0.00012 1.93233 A122 1.94716 0.00002 -0.00035 0.00024 -0.00011 1.94705 A123 1.89815 0.00001 0.00015 -0.00006 0.00009 1.89824 A124 1.88492 0.00001 0.00037 -0.00009 0.00028 1.88520 A125 1.90220 -0.00001 0.00015 0.00005 0.00020 1.90239 A126 1.89675 0.00001 0.00012 0.00026 0.00038 1.89713 A127 1.94006 -0.00004 -0.00001 -0.00015 -0.00016 1.93990 A128 1.92909 -0.00011 -0.00010 -0.00055 -0.00065 1.92844 A129 1.88902 0.00004 0.00023 0.00016 0.00039 1.88941 A130 1.90750 0.00005 0.00011 0.00015 0.00026 1.90777 A131 1.90078 0.00007 -0.00034 0.00014 -0.00020 1.90059 A132 2.07007 -0.00020 0.00019 -0.00030 -0.00011 2.06995 A133 2.16699 0.00018 -0.00021 0.00028 0.00007 2.16706 A134 2.04418 0.00002 -0.00000 0.00006 0.00006 2.04424 A135 2.07317 -0.00003 0.00013 -0.00009 0.00004 2.07321 A136 2.12745 0.00003 -0.00006 0.00006 -0.00000 2.12745 A137 2.08255 0.00000 -0.00006 0.00003 -0.00004 2.08252 A138 2.09697 0.00003 -0.00008 0.00010 0.00002 2.09699 A139 2.09069 -0.00003 0.00009 -0.00009 0.00000 2.09070 A140 2.09552 -0.00000 -0.00002 -0.00001 -0.00002 2.09550 A141 2.09783 -0.00002 0.00000 -0.00006 -0.00006 2.09778 A142 2.08631 0.00001 -0.00004 0.00005 0.00001 2.08632 A143 2.09904 0.00001 0.00004 0.00001 0.00005 2.09909 A144 2.09503 -0.00000 0.00005 0.00001 0.00006 2.09509 A145 2.09579 0.00001 -0.00003 0.00003 0.00000 2.09579 A146 2.09236 -0.00001 -0.00003 -0.00003 -0.00006 2.09230 A147 2.12188 -0.00005 0.00004 -0.00011 -0.00007 2.12181 A148 2.09117 0.00003 -0.00010 0.00007 -0.00003 2.09114 A149 2.07012 0.00002 0.00006 0.00004 0.00010 2.07022 A150 3.25316 -0.00160 -0.00051 0.00217 0.00166 3.25482 A151 3.04649 -0.00033 -0.00339 0.00294 -0.00044 3.04605 D1 -0.94689 -0.00316 -0.00673 0.00825 0.00152 -0.94537 D2 -2.73580 -0.00202 -0.00099 0.00496 0.00397 -2.73183 D3 2.28980 -0.00283 -0.00334 0.00531 0.00196 2.29176 D4 0.36007 -0.01101 0.00420 -0.00620 -0.00201 0.35806 D5 3.02740 -0.00774 0.00473 -0.00255 0.00218 3.02958 D6 -0.13576 -0.00108 -0.00318 0.00076 -0.00242 -0.13818 D7 2.69414 -0.00126 -0.00416 0.00236 -0.00181 2.69233 D8 -1.99526 0.00166 0.00236 -0.00241 -0.00004 -1.99530 D9 0.83463 0.00147 0.00138 -0.00082 0.00057 0.83520 D10 1.11261 0.00017 -0.00096 0.00067 -0.00029 1.11231 D11 -2.34068 -0.00002 -0.00194 0.00226 0.00032 -2.34036 D12 1.70608 0.00224 0.00138 0.00381 0.00519 1.71127 D13 -1.20560 0.00207 0.00039 -0.00083 -0.00044 -1.20604 D14 -0.97527 -0.00086 0.00048 0.00057 0.00104 -0.97423 D15 2.39624 -0.00104 -0.00051 -0.00408 -0.00459 2.39165 D16 0.75773 -0.00874 -0.00130 0.00235 0.00105 0.75879 D17 -0.54045 -0.00031 -0.00051 -0.00032 -0.00083 -0.54128 D18 1.47814 -0.00019 -0.00086 -0.00060 -0.00146 1.47668 D19 -2.66464 0.00005 -0.00112 0.00051 -0.00062 -2.66526 D20 2.36528 -0.00032 0.00055 -0.00294 -0.00239 2.36289 D21 -1.89931 -0.00020 0.00020 -0.00323 -0.00303 -1.90234 D22 0.24110 0.00004 -0.00007 -0.00212 -0.00218 0.23891 D23 -0.47091 0.00006 0.00132 -0.00092 0.00040 -0.47051 D24 2.88176 -0.00004 0.00193 -0.00232 -0.00039 2.88137 D25 2.87340 0.00009 0.00042 0.00137 0.00179 2.87519 D26 -0.05712 -0.00001 0.00104 -0.00003 0.00100 -0.05611 D27 0.22505 -0.00001 -0.00176 0.00136 -0.00040 0.22465 D28 -2.90324 0.00012 -0.00217 0.00514 0.00297 -2.90027 D29 -3.12547 0.00002 -0.00079 -0.00097 -0.00176 -3.12722 D30 0.02943 0.00015 -0.00119 0.00281 0.00162 0.03105 D31 -2.78065 0.00015 0.00045 -0.00411 -0.00366 -2.78431 D32 0.06335 -0.00013 -0.00050 -0.00270 -0.00320 0.06015 D33 0.55005 0.00025 -0.00189 -0.00068 -0.00257 0.54748 D34 -2.88913 -0.00003 -0.00284 0.00073 -0.00212 -2.89125 D35 -0.04640 0.00022 -0.00023 0.00448 0.00424 -0.04216 D36 3.11420 0.00006 -0.00027 0.00312 0.00285 3.11705 D37 2.92388 0.00028 0.00187 0.00167 0.00354 2.92741 D38 -0.19871 0.00011 0.00183 0.00031 0.00214 -0.19657 D39 0.11290 -0.00015 0.00053 -0.00353 -0.00300 0.10989 D40 -2.04565 -0.00021 0.00067 -0.00549 -0.00481 -2.05046 D41 2.15799 -0.00003 0.00048 -0.00355 -0.00307 2.15493 D42 -2.82099 -0.00012 -0.00200 0.00001 -0.00199 -2.82299 D43 1.30365 -0.00018 -0.00186 -0.00194 -0.00381 1.29984 D44 -0.77589 0.00001 -0.00206 -0.00000 -0.00206 -0.77795 D45 0.71518 0.00011 -0.00008 0.00219 0.00210 0.71729 D46 -1.33383 0.00004 0.00040 0.00157 0.00198 -1.33185 D47 2.82955 -0.00008 0.00032 0.00191 0.00223 2.83178 D48 -2.47550 0.00040 -0.00039 0.00762 0.00723 -2.46827 D49 1.75867 0.00033 0.00009 0.00701 0.00710 1.76577 D50 -0.36114 0.00021 0.00002 0.00734 0.00736 -0.35378 D51 0.17312 0.00028 -0.00020 -0.00226 -0.00246 0.17067 D52 -3.13514 0.00046 0.00064 0.00120 0.00184 -3.13330 D53 -2.92726 0.00003 0.00006 -0.00684 -0.00678 -2.93403 D54 0.04767 0.00021 0.00090 -0.00338 -0.00248 0.04519 D55 0.03149 -0.00027 -0.00060 -0.00387 -0.00447 0.02702 D56 -3.13247 -0.00038 -0.00096 -0.00091 -0.00188 -3.13434 D57 3.12904 -0.00002 -0.00087 0.00099 0.00012 3.12915 D58 -0.03491 -0.00013 -0.00123 0.00394 0.00271 -0.03220 D59 2.88585 -0.00005 0.00062 0.00589 0.00651 2.89237 D60 -0.04256 -0.00022 -0.00024 0.00156 0.00132 -0.04124 D61 -0.25822 0.00001 0.00049 0.00534 0.00584 -0.25238 D62 3.09656 -0.00016 -0.00037 0.00101 0.00065 3.09720 D63 0.02170 0.00015 -0.00051 0.00084 0.00033 0.02203 D64 -3.14072 0.00010 0.00079 0.00143 0.00222 -3.13850 D65 -3.11764 0.00010 -0.00040 0.00135 0.00095 -3.11669 D66 0.00313 0.00004 0.00090 0.00193 0.00283 0.00596 D67 -0.06580 -0.00009 -0.00357 -0.00310 -0.00667 -0.07247 D68 2.04143 -0.00003 -0.00317 -0.00255 -0.00573 2.03571 D69 -2.14791 -0.00009 -0.00344 -0.00294 -0.00638 -2.15429 D70 3.07306 -0.00003 -0.00371 -0.00371 -0.00742 3.06564 D71 -1.10290 0.00003 -0.00331 -0.00316 -0.00647 -1.10937 D72 0.99094 -0.00003 -0.00358 -0.00355 -0.00713 0.98381 D73 0.09624 0.00009 0.00228 0.00278 0.00505 0.10129 D74 2.11417 0.00011 0.00229 0.00287 0.00517 2.11933 D75 -2.04186 -0.00006 0.00256 0.00183 0.00439 -2.03747 D76 -3.00197 0.00010 0.00233 0.00122 0.00356 -2.99842 D77 -0.98404 0.00012 0.00234 0.00132 0.00367 -0.98038 D78 1.14311 -0.00004 0.00262 0.00028 0.00289 1.14601 D79 -3.11589 0.00011 -0.00009 0.00151 0.00142 -3.11447 D80 -0.00538 0.00005 -0.00048 0.00012 -0.00036 -0.00574 D81 -0.01213 0.00010 -0.00015 0.00285 0.00270 -0.00943 D82 3.09838 0.00004 -0.00054 0.00146 0.00092 3.09931 D83 -0.03325 -0.00006 0.00049 -0.00035 0.00014 -0.03311 D84 3.11514 -0.00017 0.00066 -0.00316 -0.00251 3.11263 D85 -3.13925 -0.00004 0.00051 -0.00163 -0.00111 -3.14036 D86 0.00913 -0.00016 0.00068 -0.00444 -0.00376 0.00537 D87 0.01042 -0.00001 -0.00044 -0.00019 -0.00062 0.00979 D88 -3.09966 0.00006 -0.00004 0.00123 0.00119 -3.09847 D89 3.08441 -0.00006 0.00072 -0.00202 -0.00130 3.08311 D90 -0.02566 0.00000 0.00112 -0.00061 0.00051 -0.02515 D91 -0.00448 -0.00009 0.00085 -0.00257 -0.00172 -0.00620 D92 3.12904 -0.00004 0.00042 -0.00108 -0.00066 3.12839 D93 -3.08131 -0.00003 -0.00027 -0.00082 -0.00109 -3.08240 D94 0.05222 0.00002 -0.00070 0.00068 -0.00002 0.05219 D95 0.10346 0.00005 -0.00110 0.00010 -0.00099 0.10247 D96 2.19775 0.00003 -0.00132 0.00050 -0.00081 2.19694 D97 -1.98882 0.00010 -0.00130 0.00046 -0.00083 -1.98965 D98 -3.11604 -0.00002 0.00024 -0.00200 -0.00177 -3.11780 D99 -1.02175 -0.00004 0.00002 -0.00160 -0.00159 -1.02334 D100 1.07487 0.00003 0.00003 -0.00164 -0.00161 1.07326 D101 1.14136 -0.00007 -0.00439 0.00426 -0.00012 1.14124 D102 -1.93119 -0.00010 -0.00388 0.00358 -0.00029 -1.93148 D103 -0.93457 0.00016 -0.00501 0.00464 -0.00037 -0.93494 D104 2.27606 0.00013 -0.00450 0.00396 -0.00054 2.27552 D105 -3.01440 0.00009 -0.00494 0.00560 0.00066 -3.01373 D106 0.19624 0.00006 -0.00443 0.00492 0.00049 0.19673 D107 0.01015 -0.00023 0.00086 -0.00437 -0.00351 0.00664 D108 3.13050 -0.00005 0.00091 -0.00286 -0.00194 3.12856 D109 -3.11657 -0.00008 0.00039 -0.00015 0.00024 -3.11633 D110 0.00378 0.00010 0.00045 0.00136 0.00181 0.00559 D111 3.10321 -0.00014 -0.00004 -0.00222 -0.00227 3.10094 D112 -1.08429 -0.00015 0.00037 -0.00197 -0.00160 -1.08589 D113 1.04469 -0.00018 0.00006 -0.00220 -0.00214 1.04254 D114 -1.04157 0.00006 -0.00030 -0.00063 -0.00093 -1.04250 D115 1.05411 0.00005 0.00012 -0.00038 -0.00026 1.05385 D116 -3.10009 0.00002 -0.00020 -0.00061 -0.00081 -3.10090 D117 1.05302 0.00006 -0.00023 -0.00023 -0.00046 1.05256 D118 -3.13448 0.00005 0.00018 0.00003 0.00021 -3.13427 D119 -1.00550 0.00002 -0.00013 -0.00020 -0.00033 -1.00584 D120 -3.04758 0.00018 -0.00333 0.00289 -0.00044 -3.04802 D121 -0.97795 0.00014 -0.00341 0.00241 -0.00100 -0.97894 D122 1.13785 0.00018 -0.00324 0.00290 -0.00034 1.13751 D123 1.08770 0.00005 -0.00268 0.00119 -0.00149 1.08621 D124 -3.12586 0.00001 -0.00275 0.00071 -0.00204 -3.12790 D125 -1.01006 0.00005 -0.00258 0.00119 -0.00139 -1.01145 D126 -0.98539 -0.00013 -0.00282 -0.00014 -0.00296 -0.98835 D127 1.08424 -0.00017 -0.00289 -0.00062 -0.00351 1.08073 D128 -3.08316 -0.00013 -0.00272 -0.00014 -0.00285 -3.08601 D129 -3.00967 -0.00001 0.00004 -0.00134 -0.00131 -3.01097 D130 -0.93295 0.00002 -0.00005 -0.00104 -0.00109 -0.93405 D131 1.19898 -0.00002 -0.00001 -0.00145 -0.00146 1.19752 D132 -0.92784 0.00001 -0.00048 -0.00145 -0.00193 -0.92978 D133 1.14887 0.00004 -0.00057 -0.00115 -0.00172 1.14715 D134 -3.00238 0.00000 -0.00053 -0.00156 -0.00209 -3.00447 D135 1.19133 0.00001 -0.00024 -0.00003 -0.00027 1.19107 D136 -3.01514 0.00004 -0.00033 0.00027 -0.00005 -3.01519 D137 -0.88321 0.00000 -0.00029 -0.00014 -0.00042 -0.88363 D138 0.00789 -0.00002 0.00104 -0.00286 -0.00182 0.00608 D139 -3.11046 0.00004 -0.00043 -0.00350 -0.00393 -3.11439 D140 3.12453 -0.00014 0.00066 0.00044 0.00109 3.12562 D141 0.00618 -0.00008 -0.00081 -0.00021 -0.00102 0.00516 D142 -3.03217 0.00006 -0.00140 -0.00308 -0.00448 -3.03665 D143 -0.96453 0.00003 -0.00142 -0.00313 -0.00455 -0.96908 D144 1.17460 0.00006 -0.00142 -0.00331 -0.00473 1.16988 D145 1.14996 -0.00002 -0.00141 -0.00317 -0.00459 1.14537 D146 -3.06558 -0.00005 -0.00143 -0.00323 -0.00466 -3.07025 D147 -0.92645 -0.00002 -0.00143 -0.00341 -0.00484 -0.93129 D148 -0.95864 -0.00004 -0.00160 -0.00382 -0.00542 -0.96406 D149 1.10900 -0.00006 -0.00162 -0.00388 -0.00550 1.10350 D150 -3.03505 -0.00004 -0.00162 -0.00405 -0.00567 -3.04073 D151 3.12115 -0.00008 -0.00387 0.00004 -0.00383 3.11732 D152 -1.07910 -0.00007 -0.00367 0.00032 -0.00336 -1.08246 D153 1.03979 -0.00011 -0.00447 -0.00011 -0.00458 1.03521 D154 -1.02851 0.00004 -0.00365 -0.00011 -0.00375 -1.03227 D155 1.05442 0.00005 -0.00345 0.00017 -0.00328 1.05114 D156 -3.10988 0.00000 -0.00424 -0.00026 -0.00450 -3.11438 D157 1.05849 0.00007 -0.00348 0.00081 -0.00268 1.05581 D158 3.14142 0.00008 -0.00329 0.00108 -0.00220 3.13922 D159 -1.02287 0.00003 -0.00408 0.00066 -0.00342 -1.02630 D160 3.13280 0.00000 -0.00547 -0.00457 -0.01005 3.12275 D161 -1.06519 0.00001 -0.00560 -0.00473 -0.01033 -1.07552 D162 1.05374 -0.00002 -0.00558 -0.00479 -0.01036 1.04337 D163 1.01609 -0.00003 -0.00546 -0.00393 -0.00939 1.00670 D164 3.10128 -0.00002 -0.00559 -0.00408 -0.00967 3.09161 D165 -1.06298 -0.00005 -0.00556 -0.00414 -0.00970 -1.07268 D166 -1.07808 -0.00004 -0.00591 -0.00502 -0.01093 -1.08901 D167 1.00711 -0.00003 -0.00604 -0.00518 -0.01121 0.99590 D168 3.12604 -0.00006 -0.00601 -0.00524 -0.01125 3.11480 D169 -0.00282 0.00015 -0.00094 0.00428 0.00334 0.00052 D170 -3.13529 0.00010 -0.00046 0.00259 0.00213 -3.13316 D171 -3.13671 0.00002 -0.00075 0.00108 0.00033 -3.13637 D172 0.01401 -0.00003 -0.00027 -0.00060 -0.00088 0.01313 D173 3.13022 0.00005 0.00145 -0.00061 0.00085 3.13106 D174 -1.07948 0.00004 0.00177 -0.00096 0.00080 -1.07867 D175 1.05866 0.00003 0.00127 -0.00078 0.00049 1.05914 D176 1.06064 0.00002 0.00165 -0.00116 0.00049 1.06113 D177 3.13413 0.00001 0.00197 -0.00152 0.00045 3.13458 D178 -1.01093 -0.00001 0.00147 -0.00134 0.00013 -1.01079 D179 -1.08380 -0.00006 0.00151 -0.00159 -0.00008 -1.08389 D180 0.98969 -0.00007 0.00183 -0.00195 -0.00012 0.98956 D181 3.12782 -0.00009 0.00133 -0.00177 -0.00044 3.12738 D182 -3.12363 -0.00004 0.00044 0.00051 0.00095 -3.12267 D183 -1.03925 -0.00005 0.00045 0.00034 0.00079 -1.03846 D184 1.08257 -0.00004 0.00027 0.00061 0.00088 1.08345 D185 -1.03969 0.00003 0.00016 0.00116 0.00133 -1.03837 D186 1.04468 0.00002 0.00017 0.00099 0.00116 1.04585 D187 -3.11669 0.00003 -0.00001 0.00126 0.00125 -3.11543 D188 1.09605 0.00004 0.00043 0.00140 0.00183 1.09789 D189 -3.10275 0.00003 0.00044 0.00123 0.00167 -3.10108 D190 -0.98094 0.00004 0.00026 0.00151 0.00176 -0.97918 D191 -3.11899 -0.00002 -0.00184 -0.00193 -0.00377 -3.12276 D192 -1.04188 0.00000 -0.00149 -0.00165 -0.00314 -1.04502 D193 1.07101 -0.00002 -0.00200 -0.00195 -0.00394 1.06707 D194 1.08103 -0.00003 -0.00178 -0.00182 -0.00359 1.07744 D195 -3.12505 -0.00001 -0.00143 -0.00154 -0.00297 -3.12801 D196 -1.01216 -0.00003 -0.00193 -0.00183 -0.00376 -1.01592 D197 -1.05586 -0.00001 -0.00186 -0.00207 -0.00393 -1.05978 D198 1.02125 0.00001 -0.00151 -0.00179 -0.00330 1.01795 D199 3.13414 -0.00000 -0.00201 -0.00208 -0.00410 3.13004 D200 0.04694 -0.00002 0.00030 -0.00045 -0.00015 0.04680 D201 -3.08884 -0.00003 0.00003 -0.00052 -0.00050 -3.08934 D202 3.12435 0.00001 -0.00018 0.00019 0.00001 3.12437 D203 -0.01143 0.00000 -0.00046 0.00012 -0.00034 -0.01177 D204 3.08488 0.00002 -0.00010 0.00054 0.00044 3.08532 D205 -0.05082 0.00003 -0.00044 0.00068 0.00025 -0.05057 D206 0.01139 -0.00000 0.00040 -0.00012 0.00028 0.01167 D207 -3.12431 0.00001 0.00006 0.00003 0.00009 -3.12422 D208 -3.14049 0.00001 0.00031 0.00011 0.00042 -3.14007 D209 0.00373 -0.00000 0.00029 -0.00009 0.00020 0.00393 D210 0.00694 -0.00000 0.00003 0.00004 0.00007 0.00701 D211 -3.13203 -0.00001 0.00001 -0.00017 -0.00015 -3.13218 D212 -3.14032 -0.00000 -0.00023 -0.00009 -0.00032 -3.14064 D213 0.00442 0.00000 -0.00005 0.00006 0.00001 0.00443 D214 0.00390 -0.00001 -0.00025 -0.00030 -0.00054 0.00336 D215 -3.13455 -0.00001 -0.00007 -0.00014 -0.00021 -3.13476 D216 3.13474 -0.00000 0.00001 -0.00011 -0.00010 3.13464 D217 -0.00444 -0.00000 -0.00001 -0.00006 -0.00007 -0.00450 D218 -0.00370 0.00000 0.00018 0.00004 0.00023 -0.00348 D219 3.14030 0.00000 0.00017 0.00009 0.00026 3.14057 D220 -0.00372 0.00000 -0.00017 0.00009 -0.00008 -0.00380 D221 3.13206 -0.00001 0.00016 -0.00005 0.00011 3.13216 D222 3.14029 0.00000 -0.00019 0.00014 -0.00005 3.14024 D223 -0.00713 -0.00000 0.00015 -0.00000 0.00014 -0.00698 Item Value Threshold Converged? Maximum Force 0.011014 0.000450 NO RMS Force 0.000984 0.000300 NO Maximum Displacement 0.027183 0.001800 NO RMS Displacement 0.006045 0.001200 NO Predicted change in Energy=-1.801023D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.779383 -0.650468 0.115826 2 16 0 -1.706054 0.600305 -1.539607 3 16 0 -4.463542 -0.271483 0.015853 4 16 0 -3.683739 0.974403 1.440524 5 16 0 -1.897909 0.068938 1.923603 6 7 0 1.741189 -0.297644 1.157932 7 7 0 0.782325 -1.680582 2.553109 8 7 0 1.611551 -0.657769 -1.324240 9 7 0 0.272129 -2.034927 -2.357288 10 7 0 1.386968 1.695050 -0.426227 11 7 0 0.140165 3.474687 -0.142322 12 5 0 2.138637 0.317286 -0.221468 13 6 0 0.617583 -1.056742 1.347749 14 6 0 2.566053 -0.393191 2.273601 15 1 0 3.507935 0.142176 2.340888 16 6 0 1.971336 -1.247111 3.144998 17 1 0 2.290550 -1.597256 4.120084 18 6 0 0.018010 -2.838059 3.127078 19 6 0 -0.960353 -3.405126 2.093612 20 1 0 -1.462128 -4.273539 2.548946 21 1 0 -1.722166 -2.676133 1.785218 22 1 0 -0.406522 -3.748384 1.203514 23 6 0 -0.701441 -2.398506 4.411232 24 1 0 -1.177881 -3.277977 4.873022 25 1 0 0.020029 -1.981459 5.133752 26 1 0 -1.470928 -1.644929 4.192869 27 6 0 1.033670 -3.952641 3.463103 28 1 0 0.474315 -4.853950 3.757351 29 1 0 1.651125 -4.192492 2.582387 30 1 0 1.693415 -3.680914 4.300480 31 6 0 0.389588 -1.257640 -1.244976 32 6 0 2.233539 -1.014452 -2.514627 33 1 0 3.214894 -0.639494 -2.789008 34 6 0 1.403387 -1.877177 -3.159325 35 1 0 1.522578 -2.402231 -4.100840 36 6 0 -0.843782 -2.949914 -2.751680 37 6 0 -1.919863 -3.035147 -1.663671 38 1 0 -2.643859 -3.803959 -1.978374 39 1 0 -1.490483 -3.338133 -0.697499 40 1 0 -2.453881 -2.083483 -1.538054 41 6 0 -1.474480 -2.425434 -4.053164 42 1 0 -2.280713 -3.109990 -4.361220 43 1 0 -1.899598 -1.422718 -3.887152 44 1 0 -0.735649 -2.376171 -4.869320 45 6 0 -0.246584 -4.354390 -2.964946 46 1 0 -1.055838 -5.049485 -3.237646 47 1 0 0.500335 -4.368759 -3.773346 48 1 0 0.227548 -4.712263 -2.035978 49 6 0 0.614954 2.359908 0.437492 50 1 0 0.386007 2.022780 1.443535 51 6 0 1.397859 2.406668 -1.611679 52 1 0 1.963466 2.057029 -2.471773 53 6 0 0.622305 3.517064 -1.441986 54 1 0 0.366687 4.322092 -2.122205 55 6 0 -0.815630 4.472802 0.436894 56 6 0 -1.091918 4.120049 1.900962 57 1 0 -1.785608 4.871581 2.305401 58 1 0 -1.563182 3.127963 1.991112 59 1 0 -0.168549 4.144083 2.502509 60 6 0 -0.168528 5.862887 0.337287 61 1 0 -0.853148 6.603449 0.777665 62 1 0 0.784395 5.889431 0.888880 63 1 0 0.015309 6.149509 -0.709881 64 6 0 -2.118183 4.410703 -0.378544 65 1 0 -2.823147 5.154101 0.025129 66 1 0 -1.935155 4.648704 -1.438985 67 1 0 -2.568376 3.407194 -0.310578 68 6 0 3.745838 0.514151 -0.319233 69 6 0 4.569497 -0.634380 -0.317050 70 1 0 4.095765 -1.624764 -0.294348 71 6 0 5.964404 -0.543018 -0.336430 72 1 0 6.574442 -1.450860 -0.335609 73 6 0 6.580348 0.717899 -0.354033 74 1 0 7.670832 0.797076 -0.370145 75 6 0 5.789732 1.871680 -0.346590 76 1 0 6.261238 2.858597 -0.353598 77 6 0 4.389659 1.765386 -0.327134 78 1 0 3.793803 2.684672 -0.312599 79 16 0 -3.769421 0.549477 -1.732920 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0861881 0.0720452 0.0621387 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7407.3697586342 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187225 LenP2D= 359337. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.46D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000220 0.000203 -0.000646 Ang= -0.08 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73626348. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 4868 2810. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 4868 2810. Error on total polarization charges = 0.02438 SCF Done: E(RMN15L) = -4904.30945546 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187225 LenP2D= 359337. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000702684 0.000739595 -0.000911718 2 16 -0.002243224 0.000310403 -0.000559755 3 16 -0.000502024 0.000612283 -0.002884376 4 16 0.000855692 -0.000696876 -0.000130040 5 16 -0.000172220 -0.000030000 0.001265962 6 7 -0.000166896 0.000155761 0.000010738 7 7 0.000386690 -0.000020812 -0.000190351 8 7 0.000283597 0.000035417 -0.000047267 9 7 -0.000016963 0.000229326 0.000038590 10 7 -0.000237124 0.000019402 -0.000115279 11 7 0.000119133 0.000110366 0.000024116 12 5 0.000111608 0.000049649 0.000110432 13 6 0.000106341 0.000105872 0.000265569 14 6 0.000116799 -0.000131518 -0.000069992 15 1 -0.000020385 0.000018817 0.000009682 16 6 -0.000132128 0.000009896 0.000020203 17 1 -0.000043750 -0.000001221 -0.000010922 18 6 0.000003448 0.000064434 0.000110263 19 6 -0.000032914 0.000041060 0.000185423 20 1 0.000017217 0.000006981 -0.000013224 21 1 -0.000000780 -0.000018827 -0.000003423 22 1 -0.000030368 -0.000011950 -0.000014729 23 6 0.000032716 0.000014424 -0.000063666 24 1 -0.000009908 0.000030310 0.000042942 25 1 -0.000014566 -0.000004815 -0.000015926 26 1 0.000002423 -0.000004897 0.000049692 27 6 -0.000021760 -0.000152454 0.000006915 28 1 0.000018689 -0.000027388 -0.000012001 29 1 0.000008509 0.000037639 -0.000023228 30 1 -0.000032054 0.000008249 0.000000925 31 6 -0.000251639 -0.000344733 -0.000151774 32 6 -0.000133689 0.000010078 0.000096289 33 1 0.000009187 -0.000008275 -0.000050059 34 6 0.000085470 0.000074752 0.000089433 35 1 -0.000020090 -0.000016591 -0.000042977 36 6 0.000131306 -0.000125522 0.000069565 37 6 0.000058008 -0.000021749 0.000023909 38 1 0.000016918 0.000005930 0.000005888 39 1 -0.000026573 -0.000039569 -0.000003033 40 1 -0.000007284 -0.000015736 0.000060362 41 6 0.000040025 -0.000057365 0.000060026 42 1 -0.000017063 -0.000025211 0.000009895 43 1 -0.000013882 -0.000036306 -0.000041444 44 1 -0.000005331 0.000029104 0.000012157 45 6 -0.000090579 -0.000111006 -0.000052708 46 1 0.000002689 0.000055380 -0.000039670 47 1 0.000021290 0.000005645 0.000013583 48 1 0.000028738 0.000034451 -0.000003685 49 6 0.000107435 -0.000194905 0.000022299 50 1 0.000025872 0.000008512 -0.000007431 51 6 0.000092788 -0.000098666 0.000137560 52 1 -0.000002444 0.000012745 -0.000010729 53 6 -0.000117444 0.000004077 -0.000078698 54 1 -0.000006697 0.000008055 0.000004183 55 6 -0.000040949 -0.000053996 0.000021984 56 6 0.000018453 -0.000060146 -0.000039454 57 1 0.000029817 0.000000569 0.000004370 58 1 -0.000016015 -0.000003358 -0.000014060 59 1 0.000003456 0.000020400 0.000036446 60 6 0.000003781 0.000006677 0.000055603 61 1 -0.000002802 -0.000002561 -0.000010013 62 1 -0.000000290 0.000010949 -0.000019223 63 1 -0.000002986 0.000009465 -0.000015656 64 6 -0.000031366 0.000027158 -0.000010011 65 1 0.000013657 0.000016761 0.000000496 66 1 0.000008112 0.000016436 -0.000034512 67 1 -0.000019510 -0.000017442 0.000136326 68 6 -0.000042724 -0.000023155 0.000013422 69 6 0.000042405 0.000002686 -0.000083823 70 1 -0.000016675 -0.000011001 0.000016269 71 6 -0.000016395 -0.000006448 -0.000006689 72 1 0.000018965 0.000016076 0.000009290 73 6 -0.000042558 -0.000045195 -0.000002111 74 1 0.000009623 0.000004068 0.000000412 75 6 -0.000006525 -0.000032365 0.000047281 76 1 -0.000000809 0.000008180 -0.000010006 77 6 0.000072321 0.000009783 0.000014502 78 1 -0.000022369 0.000005523 -0.000008848 79 16 0.001025889 -0.000551281 0.002699506 ------------------------------------------------------------------- Cartesian Forces: Max 0.002884376 RMS 0.000350076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009905441 RMS 0.000881573 Search for a local minimum. Step number 27 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 18 20 21 22 23 24 25 26 27 DE= -2.06D-05 DEPred=-1.80D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.19D-02 DXNew= 4.2426D-01 1.5574D-01 Trust test= 1.14D+00 RLast= 5.19D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 -1 1 1 0 1 -1 1 0 -1 1 -1 0 0 0 -1 1 -1 ITU= 0 1 0 0 -1 1 0 Eigenvalues --- 0.00242 0.00333 0.00339 0.00351 0.00411 Eigenvalues --- 0.00419 0.00441 0.00461 0.00523 0.00592 Eigenvalues --- 0.00619 0.00701 0.00906 0.01036 0.01205 Eigenvalues --- 0.01275 0.01402 0.01502 0.01543 0.01698 Eigenvalues --- 0.01761 0.01788 0.01925 0.02147 0.02211 Eigenvalues --- 0.02230 0.02238 0.02248 0.02282 0.02286 Eigenvalues --- 0.02333 0.02397 0.02460 0.02478 0.02513 Eigenvalues --- 0.02525 0.02589 0.02592 0.02603 0.02613 Eigenvalues --- 0.02952 0.03242 0.03701 0.03935 0.04547 Eigenvalues --- 0.04665 0.04803 0.05033 0.05165 0.05356 Eigenvalues --- 0.05388 0.05466 0.05483 0.05507 0.05515 Eigenvalues --- 0.05537 0.05575 0.05614 0.05627 0.05635 Eigenvalues --- 0.05711 0.05767 0.05774 0.05809 0.05816 Eigenvalues --- 0.05843 0.05855 0.05899 0.05939 0.05986 Eigenvalues --- 0.06037 0.06131 0.06174 0.06603 0.07080 Eigenvalues --- 0.08174 0.08543 0.10630 0.12356 0.12736 Eigenvalues --- 0.13573 0.14013 0.14652 0.15054 0.15260 Eigenvalues --- 0.15396 0.15529 0.15793 0.15856 0.15905 Eigenvalues --- 0.15963 0.15972 0.15991 0.15993 0.15995 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16003 0.16005 Eigenvalues --- 0.16007 0.16013 0.16038 0.16043 0.16076 Eigenvalues --- 0.16089 0.16181 0.16231 0.16305 0.16548 Eigenvalues --- 0.16888 0.16986 0.17372 0.18343 0.18591 Eigenvalues --- 0.19685 0.21582 0.21993 0.22021 0.22038 Eigenvalues --- 0.22747 0.22910 0.22932 0.23171 0.23482 Eigenvalues --- 0.23575 0.23695 0.24325 0.24648 0.24988 Eigenvalues --- 0.25810 0.26097 0.26340 0.27434 0.28635 Eigenvalues --- 0.29124 0.29174 0.29312 0.29400 0.29699 Eigenvalues --- 0.29900 0.30051 0.30099 0.30137 0.31062 Eigenvalues --- 0.31517 0.31961 0.32320 0.32987 0.33194 Eigenvalues --- 0.34310 0.36505 0.40372 0.41233 0.42143 Eigenvalues --- 0.42722 0.44306 0.44413 0.46375 0.46705 Eigenvalues --- 0.46944 0.47999 0.48197 0.48535 0.49321 Eigenvalues --- 0.49869 0.50848 0.51039 0.51076 0.51228 Eigenvalues --- 0.51287 0.51298 0.51319 0.51326 0.51327 Eigenvalues --- 0.51339 0.51346 0.51357 0.51376 0.51384 Eigenvalues --- 0.51391 0.51400 0.51404 0.51421 0.51439 Eigenvalues --- 0.51461 0.51475 0.51483 0.51516 0.51550 Eigenvalues --- 0.51626 0.51680 0.51850 0.53445 0.53901 Eigenvalues --- 0.54535 0.56069 0.56504 0.57204 0.57590 Eigenvalues --- 0.57608 0.57631 0.57643 0.57670 0.57690 Eigenvalues --- 0.57700 0.57727 0.57741 0.57812 0.57841 Eigenvalues --- 0.58363 0.67933 0.92999 1.65214 5.77910 Eigenvalues --- 1633.18622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 RFO step: Lambda=-1.25180842D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20529 -0.06811 -0.08201 -0.05517 Iteration 1 RMS(Cart)= 0.00273770 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29413 -0.00154 -0.00015 -0.00050 -0.00065 4.29348 R2 4.24104 -0.00024 -0.00023 0.00183 0.00160 4.24263 R3 3.60250 0.00002 -0.00001 0.00039 0.00039 3.60288 R4 3.57899 0.00005 -0.00000 -0.00058 -0.00058 3.57841 R5 3.91745 0.00004 -0.00055 -0.00062 -0.00117 3.91628 R6 3.86818 -0.00172 0.00017 0.00107 0.00123 3.86941 R7 3.89230 0.00119 -0.00039 0.00016 -0.00023 3.89207 R8 2.95115 0.00038 -0.00007 0.00036 0.00029 2.95144 R9 2.58744 0.00021 0.00023 0.00003 0.00026 2.58770 R10 2.62818 -0.00013 -0.00009 -0.00017 -0.00026 2.62792 R11 2.58361 -0.00009 0.00014 -0.00040 -0.00026 2.58336 R12 2.64020 0.00002 -0.00011 0.00002 -0.00009 2.64011 R13 2.83671 0.00025 -0.00010 0.00050 0.00040 2.83711 R14 2.95466 -0.00027 0.00013 -0.00018 -0.00005 2.95461 R15 2.57677 -0.00023 0.00012 0.00003 0.00016 2.57693 R16 2.62605 -0.00017 -0.00001 -0.00022 -0.00023 2.62582 R17 2.57392 0.00026 0.00005 0.00004 0.00009 2.57401 R18 2.63743 0.00005 0.00006 0.00009 0.00016 2.63759 R19 2.82702 0.00031 -0.00000 0.00045 0.00045 2.82748 R20 2.99101 -0.00000 -0.00001 0.00020 0.00019 2.99120 R21 2.52408 -0.00024 -0.00012 -0.00023 -0.00035 2.52373 R22 2.61289 0.00000 -0.00005 0.00007 0.00002 2.61291 R23 2.53839 -0.00018 0.00005 -0.00015 -0.00010 2.53828 R24 2.62079 -0.00003 -0.00002 -0.00009 -0.00011 2.62068 R25 2.83161 -0.00002 -0.00005 -0.00000 -0.00005 2.83155 R26 3.06544 -0.00005 -0.00015 -0.00018 -0.00034 3.06511 R27 2.05128 0.00000 0.00004 -0.00010 -0.00006 2.05122 R28 2.56488 0.00008 -0.00005 0.00014 0.00009 2.56497 R29 2.04867 0.00001 0.00004 -0.00008 -0.00004 2.04863 R30 2.89493 -0.00000 0.00006 -0.00006 -0.00001 2.89492 R31 2.90297 0.00000 0.00007 -0.00008 -0.00000 2.90297 R32 2.91947 -0.00010 0.00017 -0.00020 -0.00003 2.91944 R33 2.08149 -0.00002 -0.00004 -0.00013 -0.00017 2.08132 R34 2.07603 0.00001 0.00000 -0.00003 -0.00003 2.07600 R35 2.08456 -0.00003 -0.00023 -0.00009 -0.00032 2.08423 R36 2.08189 0.00004 -0.00009 -0.00001 -0.00010 2.08178 R37 2.08426 0.00000 0.00001 -0.00012 -0.00011 2.08415 R38 2.07670 -0.00003 -0.00016 -0.00008 -0.00024 2.07646 R39 2.08026 -0.00000 0.00001 -0.00010 -0.00009 2.08017 R40 2.08251 0.00001 -0.00005 -0.00008 -0.00013 2.08238 R41 2.07895 0.00002 -0.00012 -0.00003 -0.00015 2.07881 R42 2.05184 0.00002 0.00003 -0.00007 -0.00003 2.05181 R43 2.56967 -0.00008 -0.00009 -0.00004 -0.00013 2.56954 R44 2.04958 -0.00001 0.00004 -0.00012 -0.00008 2.04950 R45 2.89627 0.00000 0.00011 -0.00003 0.00008 2.89634 R46 2.90718 0.00005 0.00003 -0.00007 -0.00004 2.90714 R47 2.91207 -0.00009 0.00022 -0.00017 0.00005 2.91212 R48 2.08237 -0.00000 -0.00009 -0.00008 -0.00017 2.08220 R49 2.07840 -0.00003 -0.00014 -0.00009 -0.00023 2.07817 R50 2.07579 -0.00004 -0.00008 -0.00008 -0.00016 2.07564 R51 2.08173 0.00003 -0.00003 -0.00006 -0.00009 2.08163 R52 2.08190 0.00004 -0.00009 0.00007 -0.00002 2.08188 R53 2.08248 -0.00001 -0.00005 -0.00014 -0.00019 2.08230 R54 2.08077 -0.00007 -0.00005 -0.00019 -0.00024 2.08053 R55 2.08008 0.00002 -0.00003 -0.00005 -0.00008 2.08000 R56 2.08372 0.00002 -0.00018 -0.00003 -0.00021 2.08351 R57 2.05120 -0.00002 0.00005 -0.00014 -0.00010 2.05110 R58 2.05444 -0.00000 0.00005 -0.00011 -0.00006 2.05437 R59 2.57950 0.00013 -0.00002 0.00019 0.00016 2.57966 R60 2.04938 -0.00001 0.00006 -0.00012 -0.00005 2.04933 R61 2.89336 -0.00005 0.00004 -0.00010 -0.00006 2.89330 R62 2.90367 0.00000 0.00007 -0.00001 0.00005 2.90372 R63 2.90640 -0.00005 0.00005 -0.00013 -0.00009 2.90631 R64 2.07833 -0.00003 -0.00003 -0.00014 -0.00017 2.07817 R65 2.08252 -0.00001 -0.00008 -0.00010 -0.00017 2.08235 R66 2.08303 0.00003 -0.00008 -0.00004 -0.00012 2.08291 R67 2.07962 0.00001 -0.00004 -0.00007 -0.00012 2.07950 R68 2.08129 0.00001 -0.00006 -0.00008 -0.00014 2.08115 R69 2.08085 0.00000 -0.00005 -0.00008 -0.00013 2.08072 R70 2.08090 -0.00002 -0.00008 -0.00011 -0.00018 2.08072 R71 2.08271 0.00002 -0.00010 -0.00003 -0.00013 2.08258 R72 2.08241 0.00013 0.00002 0.00007 0.00009 2.08250 R73 2.67083 -0.00002 -0.00002 -0.00004 -0.00006 2.67078 R74 2.65919 -0.00003 -0.00001 -0.00004 -0.00005 2.65913 R75 2.07509 0.00002 0.00001 -0.00008 -0.00007 2.07501 R76 2.64189 -0.00003 -0.00003 -0.00003 -0.00006 2.64183 R77 2.06692 0.00002 0.00003 -0.00008 -0.00005 2.06687 R78 2.65210 -0.00004 -0.00002 -0.00006 -0.00008 2.65202 R79 2.06637 0.00001 0.00002 -0.00010 -0.00007 2.06629 R80 2.64314 -0.00003 -0.00001 -0.00005 -0.00006 2.64309 R81 2.06696 0.00001 0.00002 -0.00009 -0.00007 2.06689 R82 2.65362 -0.00004 -0.00000 -0.00006 -0.00006 2.65356 R83 2.07039 0.00002 0.00003 -0.00007 -0.00005 2.07034 A1 1.77944 -0.00273 -0.00019 -0.00010 -0.00028 1.77916 A2 2.66142 0.00292 0.00143 0.00026 0.00169 2.66310 A3 1.47538 0.00133 0.00039 0.00049 0.00087 1.47624 A4 1.48368 0.00107 -0.00125 -0.00009 -0.00133 1.48235 A5 1.51446 0.00005 0.00058 0.00047 0.00105 1.51551 A6 2.04917 -0.00700 -0.00032 -0.00085 -0.00116 2.04801 A7 1.79873 0.00579 -0.00017 -0.00061 -0.00078 1.79795 A8 1.96505 -0.00073 -0.00018 0.00067 0.00048 1.96553 A9 2.15268 0.00020 0.00012 -0.00040 -0.00029 2.15240 A10 2.19527 -0.00010 -0.00011 0.00031 0.00020 2.19547 A11 1.91496 -0.00008 -0.00001 0.00001 0.00000 1.91496 A12 1.91185 -0.00009 0.00003 -0.00002 0.00000 1.91185 A13 2.24924 0.00029 0.00025 0.00045 0.00070 2.24994 A14 2.10664 -0.00019 -0.00018 -0.00021 -0.00039 2.10624 A15 2.13584 -0.00032 -0.00004 -0.00064 -0.00068 2.13516 A16 2.23109 0.00016 0.00009 0.00054 0.00063 2.23172 A17 1.91557 0.00017 -0.00002 0.00008 0.00006 1.91563 A18 1.91228 -0.00010 0.00005 -0.00013 -0.00007 1.91221 A19 2.25062 0.00044 0.00001 0.00051 0.00052 2.25114 A20 2.12028 -0.00034 -0.00006 -0.00038 -0.00045 2.11983 A21 2.24481 -0.00023 0.00041 -0.00022 0.00019 2.24500 A22 2.15937 0.00018 -0.00042 0.00019 -0.00022 2.15915 A23 1.87840 0.00005 0.00002 0.00001 0.00003 1.87843 A24 1.88282 0.00003 -0.00008 0.00006 -0.00002 1.88281 A25 2.22865 -0.00015 0.00011 -0.00020 -0.00008 2.22856 A26 2.16959 0.00012 -0.00002 0.00008 0.00006 2.16966 A27 1.86673 0.00003 0.00017 0.00032 0.00049 1.86721 A28 1.91364 -0.00008 -0.00009 -0.00033 -0.00041 1.91322 A29 1.93176 -0.00000 0.00003 0.00056 0.00059 1.93235 A30 1.86660 0.00002 -0.00025 -0.00054 -0.00079 1.86581 A31 1.94677 -0.00016 0.00004 -0.00025 -0.00021 1.94656 A32 1.93595 0.00018 0.00008 0.00020 0.00029 1.93623 A33 1.97535 -0.00074 -0.00030 -0.00091 -0.00121 1.97414 A34 2.42686 0.00062 0.00036 0.00103 0.00140 2.42826 A35 1.85075 0.00009 -0.00008 0.00003 -0.00006 1.85069 A36 2.12996 0.00002 0.00027 0.00017 0.00044 2.13040 A37 1.87378 0.00001 0.00005 -0.00010 -0.00006 1.87372 A38 2.27930 -0.00003 -0.00033 -0.00005 -0.00038 2.27892 A39 1.87141 0.00006 0.00007 -0.00004 0.00003 1.87144 A40 2.13107 -0.00004 0.00020 -0.00013 0.00007 2.13114 A41 2.28054 -0.00002 -0.00026 0.00016 -0.00010 2.28044 A42 1.93120 0.00011 -0.00022 0.00067 0.00045 1.93165 A43 1.91501 -0.00004 0.00010 -0.00008 0.00003 1.91504 A44 1.88044 -0.00002 -0.00025 0.00011 -0.00014 1.88030 A45 1.95062 -0.00002 0.00034 -0.00037 -0.00003 1.95058 A46 1.87500 -0.00008 0.00019 -0.00044 -0.00025 1.87475 A47 1.90975 0.00004 -0.00018 0.00011 -0.00007 1.90969 A48 1.87958 -0.00000 0.00015 0.00001 0.00016 1.87974 A49 1.96775 0.00001 0.00005 -0.00007 -0.00002 1.96774 A50 1.91654 0.00002 -0.00045 0.00011 -0.00034 1.91620 A51 1.90002 -0.00000 0.00012 0.00012 0.00024 1.90027 A52 1.89330 -0.00000 0.00008 -0.00002 0.00006 1.89337 A53 1.90512 -0.00002 0.00005 -0.00015 -0.00010 1.90502 A54 1.90130 0.00000 -0.00026 0.00005 -0.00022 1.90108 A55 1.92778 0.00002 -0.00006 0.00010 0.00004 1.92782 A56 1.93696 0.00002 0.00003 0.00003 0.00006 1.93702 A57 1.88615 -0.00002 0.00005 -0.00015 -0.00011 1.88604 A58 1.90487 -0.00001 0.00008 -0.00004 0.00003 1.90490 A59 1.90594 -0.00001 0.00017 0.00002 0.00018 1.90612 A60 1.89102 -0.00001 -0.00002 0.00015 0.00013 1.89115 A61 1.93002 0.00001 -0.00009 0.00009 0.00000 1.93002 A62 1.96234 -0.00003 -0.00018 -0.00035 -0.00054 1.96180 A63 1.89665 0.00001 0.00006 0.00006 0.00012 1.89677 A64 1.87915 0.00002 0.00014 0.00010 0.00024 1.87939 A65 1.90293 0.00000 0.00011 -0.00004 0.00006 1.90299 A66 2.04188 -0.00006 -0.00022 0.00001 -0.00021 2.04167 A67 2.36955 0.00016 0.00052 0.00033 0.00085 2.37040 A68 1.85549 -0.00008 -0.00007 -0.00000 -0.00007 1.85542 A69 2.13219 0.00001 0.00018 0.00004 0.00022 2.13241 A70 1.87101 -0.00002 0.00009 -0.00002 0.00007 1.87108 A71 2.27978 0.00000 -0.00027 0.00001 -0.00026 2.27952 A72 1.86930 0.00002 -0.00005 0.00007 0.00002 1.86932 A73 2.13319 -0.00001 0.00023 -0.00010 0.00013 2.13332 A74 2.28050 -0.00001 -0.00016 0.00005 -0.00011 2.28039 A75 1.95044 0.00009 -0.00003 0.00038 0.00035 1.95079 A76 1.89686 0.00004 -0.00016 0.00024 0.00007 1.89694 A77 1.88057 -0.00006 -0.00021 -0.00003 -0.00024 1.88033 A78 1.90888 -0.00003 0.00035 -0.00044 -0.00009 1.90879 A79 1.89616 -0.00002 0.00004 -0.00015 -0.00011 1.89605 A80 1.93105 -0.00001 0.00001 0.00002 0.00003 1.93108 A81 1.87272 -0.00005 -0.00007 -0.00016 -0.00023 1.87250 A82 1.94425 0.00005 -0.00028 0.00031 0.00004 1.94428 A83 1.95447 0.00007 0.00009 0.00023 0.00031 1.95479 A84 1.89144 -0.00002 0.00014 -0.00013 0.00001 1.89146 A85 1.89410 -0.00002 0.00004 -0.00005 -0.00001 1.89409 A86 1.90498 -0.00004 0.00008 -0.00022 -0.00014 1.90484 A87 1.90156 -0.00000 0.00037 -0.00015 0.00022 1.90178 A88 1.91879 0.00006 -0.00038 0.00040 0.00002 1.91881 A89 1.94650 -0.00005 -0.00013 -0.00024 -0.00037 1.94613 A90 1.90214 -0.00003 0.00013 -0.00016 -0.00003 1.90211 A91 1.88741 0.00002 0.00016 0.00012 0.00028 1.88770 A92 1.90670 -0.00000 -0.00014 0.00002 -0.00012 1.90659 A93 1.90160 -0.00001 -0.00006 0.00019 0.00013 1.90172 A94 1.95682 0.00002 -0.00005 -0.00008 -0.00013 1.95669 A95 1.92394 0.00001 -0.00019 0.00006 -0.00013 1.92380 A96 1.88450 -0.00001 -0.00002 0.00002 -0.00000 1.88450 A97 1.89630 0.00001 0.00020 0.00006 0.00026 1.89657 A98 1.89940 -0.00003 0.00013 -0.00023 -0.00011 1.89929 A99 1.91588 0.00006 0.00005 0.00006 0.00011 1.91599 A100 2.17324 -0.00005 -0.00008 -0.00006 -0.00014 2.17310 A101 2.19356 -0.00002 0.00001 0.00007 0.00008 2.19364 A102 2.11398 0.00005 0.00027 0.00004 0.00031 2.11429 A103 1.88347 -0.00009 -0.00001 -0.00008 -0.00010 1.88337 A104 2.28572 0.00004 -0.00026 0.00004 -0.00022 2.28550 A105 1.86415 -0.00006 0.00004 -0.00008 -0.00004 1.86411 A106 2.12767 0.00002 0.00028 -0.00004 0.00023 2.12790 A107 2.29134 0.00003 -0.00031 0.00012 -0.00019 2.29115 A108 1.90844 0.00002 -0.00001 -0.00000 -0.00001 1.90843 A109 1.88486 -0.00002 0.00003 0.00000 0.00003 1.88489 A110 1.88428 0.00000 -0.00020 0.00012 -0.00009 1.88420 A111 1.92454 0.00000 -0.00004 -0.00006 -0.00010 1.92444 A112 1.92288 -0.00006 0.00013 -0.00012 0.00001 1.92289 A113 1.93781 0.00005 0.00008 0.00007 0.00015 1.93796 A114 1.88391 -0.00002 0.00016 -0.00019 -0.00003 1.88388 A115 1.94207 0.00000 -0.00005 0.00008 0.00003 1.94210 A116 1.94513 0.00003 -0.00028 0.00024 -0.00004 1.94508 A117 1.89163 -0.00000 0.00002 -0.00013 -0.00011 1.89152 A118 1.88891 0.00000 0.00016 0.00006 0.00023 1.88914 A119 1.91050 -0.00002 0.00000 -0.00007 -0.00007 1.91043 A120 1.89743 0.00000 -0.00010 0.00003 -0.00007 1.89736 A121 1.93233 0.00003 -0.00009 0.00013 0.00004 1.93237 A122 1.94705 0.00002 -0.00015 0.00013 -0.00001 1.94704 A123 1.89824 -0.00001 0.00007 -0.00007 -0.00000 1.89824 A124 1.88520 -0.00001 0.00018 -0.00016 0.00002 1.88522 A125 1.90239 -0.00002 0.00009 -0.00006 0.00003 1.90243 A126 1.89713 -0.00001 0.00012 -0.00007 0.00005 1.89718 A127 1.93990 -0.00002 -0.00004 -0.00015 -0.00019 1.93971 A128 1.92844 -0.00005 -0.00017 -0.00020 -0.00037 1.92806 A129 1.88941 0.00001 0.00016 -0.00000 0.00016 1.88957 A130 1.90777 0.00002 0.00009 0.00010 0.00019 1.90795 A131 1.90059 0.00005 -0.00015 0.00034 0.00018 1.90077 A132 2.06995 -0.00004 0.00005 -0.00007 -0.00002 2.06993 A133 2.16706 0.00005 -0.00007 0.00013 0.00006 2.16712 A134 2.04424 -0.00001 0.00001 0.00000 0.00001 2.04425 A135 2.07321 -0.00002 0.00005 -0.00011 -0.00005 2.07315 A136 2.12745 0.00002 -0.00002 0.00005 0.00002 2.12747 A137 2.08252 0.00000 -0.00003 0.00006 0.00003 2.08255 A138 2.09699 0.00003 -0.00002 0.00010 0.00008 2.09707 A139 2.09070 -0.00003 0.00003 -0.00008 -0.00005 2.09065 A140 2.09550 0.00000 -0.00001 -0.00002 -0.00003 2.09547 A141 2.09778 -0.00001 -0.00001 -0.00004 -0.00005 2.09773 A142 2.08632 0.00001 -0.00001 0.00006 0.00005 2.08636 A143 2.09909 -0.00000 0.00002 -0.00002 0.00000 2.09909 A144 2.09509 -0.00001 0.00003 -0.00003 0.00000 2.09509 A145 2.09579 0.00001 -0.00001 0.00000 -0.00001 2.09579 A146 2.09230 -0.00000 -0.00002 0.00002 0.00000 2.09230 A147 2.12181 -0.00001 0.00000 -0.00003 -0.00003 2.12179 A148 2.09114 0.00001 -0.00004 -0.00001 -0.00006 2.09108 A149 2.07022 0.00000 0.00004 0.00004 0.00008 2.07030 A150 3.25482 -0.00140 0.00020 0.00038 0.00059 3.25540 A151 3.04605 -0.00048 -0.00118 0.00162 0.00045 3.04650 D1 -0.94537 -0.00327 -0.00166 -0.00026 -0.00192 -0.94729 D2 -2.73183 -0.00205 0.00060 -0.00001 0.00059 -2.73124 D3 2.29176 -0.00279 -0.00048 -0.00188 -0.00236 2.28940 D4 0.35806 -0.00991 0.00078 0.00042 0.00119 0.35925 D5 3.02958 -0.00714 0.00185 0.00064 0.00249 3.03208 D6 -0.13818 -0.00087 -0.00142 -0.00100 -0.00243 -0.14060 D7 2.69233 -0.00107 -0.00158 -0.00036 -0.00194 2.69039 D8 -1.99530 0.00169 0.00076 -0.00072 0.00004 -1.99526 D9 0.83520 0.00148 0.00060 -0.00008 0.00053 0.83573 D10 1.11231 0.00022 -0.00036 0.00087 0.00051 1.11283 D11 -2.34036 0.00001 -0.00052 0.00151 0.00100 -2.33937 D12 1.71127 0.00185 0.00155 0.00068 0.00224 1.71351 D13 -1.20604 0.00171 -0.00000 -0.00162 -0.00162 -1.20766 D14 -0.97423 -0.00079 0.00036 0.00072 0.00108 -0.97314 D15 2.39165 -0.00093 -0.00119 -0.00159 -0.00278 2.38887 D16 0.75879 -0.00731 -0.00012 -0.00070 -0.00083 0.75796 D17 -0.54128 -0.00026 -0.00031 -0.00001 -0.00032 -0.54160 D18 1.47668 -0.00025 -0.00056 -0.00064 -0.00120 1.47548 D19 -2.66526 -0.00008 -0.00049 -0.00023 -0.00072 -2.66598 D20 2.36289 -0.00019 -0.00030 -0.00050 -0.00080 2.36209 D21 -1.90234 -0.00019 -0.00055 -0.00113 -0.00168 -1.90402 D22 0.23891 -0.00001 -0.00048 -0.00073 -0.00121 0.23771 D23 -0.47051 -0.00000 0.00048 -0.00107 -0.00059 -0.47110 D24 2.88137 -0.00001 0.00049 -0.00175 -0.00125 2.88012 D25 2.87519 -0.00005 0.00049 -0.00069 -0.00020 2.87499 D26 -0.05611 -0.00006 0.00050 -0.00137 -0.00087 -0.05698 D27 0.22465 -0.00004 -0.00063 0.00122 0.00059 0.22524 D28 -2.90027 -0.00004 -0.00007 0.00054 0.00047 -2.89980 D29 -3.12722 0.00005 -0.00060 0.00073 0.00013 -3.12710 D30 0.03105 0.00005 -0.00005 0.00005 -0.00000 0.03105 D31 -2.78431 0.00034 -0.00057 0.00167 0.00110 -2.78321 D32 0.06015 0.00004 -0.00076 0.00216 0.00140 0.06155 D33 0.54748 0.00031 -0.00114 0.00041 -0.00073 0.54675 D34 -2.89125 0.00000 -0.00132 0.00090 -0.00043 -2.89168 D35 -0.04216 -0.00001 0.00074 -0.00217 -0.00143 -0.04359 D36 3.11705 -0.00006 0.00046 -0.00160 -0.00114 3.11591 D37 2.92741 0.00008 0.00130 -0.00095 0.00036 2.92777 D38 -0.19657 0.00004 0.00102 -0.00037 0.00065 -0.19592 D39 0.10989 0.00004 -0.00037 -0.00019 -0.00056 0.10933 D40 -2.05046 0.00001 -0.00072 -0.00013 -0.00085 -2.05131 D41 2.15493 -0.00001 -0.00042 -0.00028 -0.00069 2.15423 D42 -2.82299 -0.00002 -0.00102 -0.00160 -0.00262 -2.82561 D43 1.29984 -0.00005 -0.00136 -0.00154 -0.00291 1.29693 D44 -0.77795 -0.00007 -0.00106 -0.00169 -0.00276 -0.78071 D45 0.71729 0.00009 0.00040 0.00215 0.00255 0.71983 D46 -1.33185 0.00015 0.00054 0.00264 0.00318 -1.32867 D47 2.83178 0.00001 0.00058 0.00289 0.00346 2.83524 D48 -2.46827 0.00024 0.00140 0.00123 0.00264 -2.46564 D49 1.76577 0.00031 0.00154 0.00173 0.00327 1.76904 D50 -0.35378 0.00016 0.00158 0.00197 0.00355 -0.35023 D51 0.17067 0.00027 -0.00057 -0.00234 -0.00291 0.16776 D52 -3.13330 0.00040 0.00064 -0.00063 0.00001 -3.13329 D53 -2.93403 0.00013 -0.00141 -0.00159 -0.00300 -2.93703 D54 0.04519 0.00027 -0.00020 0.00012 -0.00008 0.04510 D55 0.02702 -0.00020 -0.00119 -0.00040 -0.00159 0.02543 D56 -3.13434 -0.00034 -0.00075 0.00081 0.00006 -3.13429 D57 3.12915 -0.00007 -0.00029 -0.00124 -0.00153 3.12763 D58 -0.03220 -0.00021 0.00014 -0.00003 0.00012 -0.03209 D59 2.89237 -0.00009 0.00160 0.00197 0.00358 2.89594 D60 -0.04124 -0.00022 0.00018 -0.00016 0.00002 -0.04122 D61 -0.25238 -0.00004 0.00142 0.00131 0.00273 -0.24965 D62 3.09720 -0.00017 0.00000 -0.00082 -0.00082 3.09638 D63 0.02203 0.00010 -0.00010 0.00015 0.00006 0.02209 D64 -3.13850 0.00007 0.00074 0.00113 0.00187 -3.13664 D65 -3.11669 0.00005 0.00007 0.00075 0.00082 -3.11586 D66 0.00596 0.00003 0.00091 0.00172 0.00263 0.00860 D67 -0.07247 -0.00006 -0.00251 0.00098 -0.00154 -0.07401 D68 2.03571 -0.00002 -0.00220 0.00083 -0.00138 2.03433 D69 -2.15429 -0.00004 -0.00241 0.00096 -0.00144 -2.15574 D70 3.06564 -0.00001 -0.00271 0.00025 -0.00246 3.06317 D71 -1.10937 0.00003 -0.00240 0.00010 -0.00230 -1.11167 D72 0.98381 0.00001 -0.00261 0.00024 -0.00237 0.98144 D73 0.10129 -0.00003 0.00182 0.00044 0.00226 0.10355 D74 2.11933 -0.00002 0.00184 0.00035 0.00220 2.12153 D75 -2.03747 -0.00009 0.00178 -0.00017 0.00160 -2.03587 D76 -2.99842 0.00004 0.00150 0.00115 0.00265 -2.99577 D77 -0.98038 0.00005 0.00152 0.00106 0.00258 -0.97779 D78 1.14601 -0.00002 0.00146 0.00053 0.00199 1.14800 D79 -3.11447 0.00004 0.00025 -0.00178 -0.00153 -3.11600 D80 -0.00574 0.00004 -0.00025 0.00037 0.00013 -0.00561 D81 -0.00943 -0.00002 0.00052 -0.00239 -0.00187 -0.01130 D82 3.09931 -0.00002 0.00002 -0.00024 -0.00022 3.09909 D83 -0.03311 -0.00005 0.00021 -0.00022 -0.00001 -0.03311 D84 3.11263 -0.00004 -0.00027 0.00123 0.00095 3.11358 D85 -3.14036 0.00002 -0.00006 0.00036 0.00030 -3.14006 D86 0.00537 0.00003 -0.00055 0.00181 0.00126 0.00664 D87 0.00979 0.00000 -0.00029 0.00204 0.00175 0.01154 D88 -3.09847 0.00001 0.00022 -0.00014 0.00008 -3.09839 D89 3.08311 -0.00002 -0.00002 0.00121 0.00119 3.08430 D90 -0.02515 -0.00001 0.00049 -0.00097 -0.00049 -0.02563 D91 -0.00620 0.00001 -0.00005 -0.00086 -0.00092 -0.00712 D92 3.12839 -0.00001 0.00002 -0.00060 -0.00058 3.12780 D93 -3.08240 0.00004 -0.00032 -0.00005 -0.00037 -3.08277 D94 0.05219 0.00002 -0.00025 0.00022 -0.00003 0.05216 D95 0.10247 0.00001 -0.00042 0.00022 -0.00021 0.10226 D96 2.19694 0.00001 -0.00046 0.00014 -0.00032 2.19662 D97 -1.98965 0.00006 -0.00046 0.00030 -0.00016 -1.98981 D98 -3.11780 -0.00002 -0.00011 -0.00075 -0.00086 -3.11866 D99 -1.02334 -0.00002 -0.00015 -0.00082 -0.00097 -1.02431 D100 1.07326 0.00004 -0.00015 -0.00067 -0.00081 1.07245 D101 1.14124 -0.00001 -0.00175 0.00124 -0.00051 1.14073 D102 -1.93148 -0.00003 -0.00162 0.00024 -0.00138 -1.93286 D103 -0.93494 0.00006 -0.00201 0.00064 -0.00137 -0.93632 D104 2.27552 0.00004 -0.00188 -0.00036 -0.00224 2.27328 D105 -3.01373 0.00001 -0.00178 0.00134 -0.00043 -3.01416 D106 0.19673 -0.00001 -0.00165 0.00035 -0.00130 0.19543 D107 0.00664 -0.00003 -0.00041 0.00127 0.00085 0.00749 D108 3.12856 0.00003 -0.00010 0.00062 0.00053 3.12909 D109 -3.11633 -0.00003 0.00020 0.00050 0.00070 -3.11563 D110 0.00559 0.00002 0.00052 -0.00014 0.00037 0.00596 D111 3.10094 -0.00002 -0.00054 -0.00011 -0.00065 3.10029 D112 -1.08589 -0.00001 -0.00026 0.00001 -0.00025 -1.08614 D113 1.04254 -0.00002 -0.00048 -0.00015 -0.00063 1.04191 D114 -1.04250 0.00001 -0.00033 0.00001 -0.00032 -1.04282 D115 1.05385 0.00001 -0.00005 0.00013 0.00008 1.05394 D116 -3.10090 0.00000 -0.00027 -0.00003 -0.00030 -3.10120 D117 1.05256 -0.00001 -0.00022 -0.00036 -0.00058 1.05198 D118 -3.13427 -0.00001 0.00005 -0.00024 -0.00018 -3.13445 D119 -1.00584 -0.00001 -0.00017 -0.00040 -0.00056 -1.00640 D120 -3.04802 0.00007 -0.00120 0.00415 0.00295 -3.04507 D121 -0.97894 0.00006 -0.00134 0.00405 0.00271 -0.97623 D122 1.13751 0.00007 -0.00115 0.00416 0.00301 1.14051 D123 1.08621 -0.00004 -0.00122 0.00360 0.00238 1.08858 D124 -3.12790 -0.00005 -0.00136 0.00350 0.00214 -3.12576 D125 -1.01145 -0.00004 -0.00117 0.00360 0.00244 -1.00901 D126 -0.98835 0.00004 -0.00155 0.00430 0.00275 -0.98560 D127 1.08073 0.00004 -0.00169 0.00420 0.00251 1.08324 D128 -3.08601 0.00004 -0.00150 0.00431 0.00281 -3.08320 D129 -3.01097 -0.00002 -0.00020 0.00459 0.00439 -3.00658 D130 -0.93405 -0.00001 -0.00019 0.00481 0.00462 -0.92943 D131 1.19752 -0.00002 -0.00024 0.00457 0.00433 1.20185 D132 -0.92978 0.00006 -0.00049 0.00520 0.00471 -0.92507 D133 1.14715 0.00007 -0.00048 0.00542 0.00494 1.15209 D134 -3.00447 0.00006 -0.00054 0.00519 0.00465 -2.99983 D135 1.19107 0.00001 -0.00008 0.00455 0.00448 1.19554 D136 -3.01519 0.00002 -0.00006 0.00477 0.00471 -3.01049 D137 -0.88363 0.00002 -0.00012 0.00454 0.00442 -0.87921 D138 0.00608 0.00006 -0.00003 -0.00008 -0.00010 0.00597 D139 -3.11439 0.00009 -0.00097 -0.00116 -0.00213 -3.11652 D140 3.12562 -0.00010 0.00046 0.00128 0.00174 3.12736 D141 0.00516 -0.00007 -0.00048 0.00019 -0.00029 0.00487 D142 -3.03665 0.00005 -0.00135 0.00064 -0.00070 -3.03735 D143 -0.96908 0.00003 -0.00137 0.00057 -0.00081 -0.96989 D144 1.16988 0.00006 -0.00141 0.00067 -0.00073 1.16914 D145 1.14537 -0.00004 -0.00136 0.00040 -0.00096 1.14441 D146 -3.07025 -0.00005 -0.00139 0.00032 -0.00106 -3.07131 D147 -0.93129 -0.00003 -0.00142 0.00043 -0.00099 -0.93228 D148 -0.96406 0.00001 -0.00161 0.00074 -0.00087 -0.96493 D149 1.10350 -0.00001 -0.00163 0.00066 -0.00097 1.10253 D150 -3.04073 0.00002 -0.00166 0.00077 -0.00090 -3.04162 D151 3.11732 -0.00006 -0.00206 0.00044 -0.00162 3.11570 D152 -1.08246 -0.00006 -0.00190 0.00039 -0.00151 -1.08397 D153 1.03521 -0.00005 -0.00242 0.00054 -0.00188 1.03333 D154 -1.03227 0.00005 -0.00198 0.00078 -0.00120 -1.03346 D155 1.05114 0.00006 -0.00182 0.00073 -0.00109 1.05005 D156 -3.11438 0.00006 -0.00234 0.00087 -0.00146 -3.11584 D157 1.05581 -0.00000 -0.00170 0.00033 -0.00138 1.05443 D158 3.13922 0.00000 -0.00155 0.00028 -0.00127 3.13795 D159 -1.02630 0.00000 -0.00206 0.00042 -0.00165 -1.02794 D160 3.12275 0.00001 -0.00393 -0.00107 -0.00500 3.11775 D161 -1.07552 0.00001 -0.00403 -0.00097 -0.00500 -1.08052 D162 1.04337 0.00000 -0.00403 -0.00129 -0.00532 1.03806 D163 1.00670 -0.00004 -0.00379 -0.00141 -0.00521 1.00149 D164 3.09161 -0.00004 -0.00389 -0.00132 -0.00521 3.08640 D165 -1.07268 -0.00005 -0.00389 -0.00163 -0.00553 -1.07820 D166 -1.08901 0.00002 -0.00425 -0.00079 -0.00504 -1.09405 D167 0.99590 0.00002 -0.00435 -0.00070 -0.00504 0.99085 D168 3.11480 0.00001 -0.00435 -0.00101 -0.00536 3.10943 D169 0.00052 -0.00002 0.00037 -0.00057 -0.00021 0.00032 D170 -3.13316 -0.00000 0.00028 -0.00087 -0.00059 -3.13375 D171 -3.13637 -0.00001 -0.00019 0.00107 0.00088 -3.13549 D172 0.01313 0.00001 -0.00027 0.00077 0.00050 0.01363 D173 3.13106 0.00000 0.00068 -0.00157 -0.00089 3.13017 D174 -1.07867 -0.00001 0.00078 -0.00180 -0.00102 -1.07969 D175 1.05914 -0.00001 0.00055 -0.00167 -0.00112 1.05802 D176 1.06113 0.00001 0.00068 -0.00154 -0.00086 1.06026 D177 3.13458 -0.00000 0.00078 -0.00177 -0.00099 3.13358 D178 -1.01079 0.00000 0.00054 -0.00164 -0.00109 -1.01189 D179 -1.08389 -0.00002 0.00051 -0.00150 -0.00100 -1.08489 D180 0.98956 -0.00003 0.00061 -0.00174 -0.00113 0.98843 D181 3.12738 -0.00003 0.00037 -0.00160 -0.00123 3.12615 D182 -3.12267 0.00000 0.00032 -0.00037 -0.00005 -3.12272 D183 -1.03846 0.00000 0.00029 -0.00037 -0.00008 -1.03853 D184 1.08345 0.00001 0.00025 -0.00027 -0.00002 1.08343 D185 -1.03837 0.00001 0.00030 -0.00041 -0.00010 -1.03847 D186 1.04585 0.00001 0.00028 -0.00041 -0.00013 1.04571 D187 -3.11543 0.00002 0.00023 -0.00030 -0.00007 -3.11550 D188 1.09789 -0.00002 0.00050 -0.00055 -0.00005 1.09784 D189 -3.10108 -0.00002 0.00047 -0.00055 -0.00008 -3.10116 D190 -0.97918 -0.00002 0.00043 -0.00045 -0.00002 -0.97920 D191 -3.12276 -0.00001 -0.00142 0.00013 -0.00129 -3.12404 D192 -1.04502 -0.00001 -0.00117 -0.00001 -0.00118 -1.04620 D193 1.06707 0.00000 -0.00150 0.00018 -0.00132 1.06574 D194 1.07744 0.00001 -0.00135 0.00013 -0.00123 1.07621 D195 -3.12801 -0.00000 -0.00110 -0.00001 -0.00112 -3.12913 D196 -1.01592 0.00001 -0.00144 0.00018 -0.00126 -1.01719 D197 -1.05978 0.00000 -0.00145 0.00024 -0.00121 -1.06099 D198 1.01795 -0.00000 -0.00120 0.00010 -0.00110 1.01685 D199 3.13004 0.00001 -0.00154 0.00029 -0.00125 3.12879 D200 0.04680 -0.00002 0.00006 -0.00079 -0.00072 0.04608 D201 -3.08934 -0.00002 -0.00009 -0.00044 -0.00054 -3.08988 D202 3.12437 0.00000 -0.00006 0.00015 0.00009 3.12445 D203 -0.01177 0.00001 -0.00022 0.00049 0.00027 -0.01150 D204 3.08532 0.00001 0.00006 0.00052 0.00058 3.08591 D205 -0.05057 0.00002 -0.00010 0.00081 0.00071 -0.04986 D206 0.01167 -0.00001 0.00019 -0.00046 -0.00027 0.01140 D207 -3.12422 0.00000 0.00003 -0.00017 -0.00015 -3.12437 D208 -3.14007 -0.00000 0.00019 -0.00020 -0.00002 -3.14008 D209 0.00393 -0.00000 0.00014 -0.00029 -0.00015 0.00378 D210 0.00701 0.00000 0.00003 0.00014 0.00017 0.00718 D211 -3.13218 -0.00000 -0.00002 0.00006 0.00003 -3.13215 D212 -3.14064 0.00000 -0.00014 0.00011 -0.00004 -3.14067 D213 0.00443 0.00000 -0.00002 0.00004 0.00002 0.00445 D214 0.00336 0.00000 -0.00019 0.00002 -0.00017 0.00318 D215 -3.13476 -0.00000 -0.00007 -0.00005 -0.00012 -3.13488 D216 3.13464 -0.00000 -0.00002 0.00002 0.00000 3.13464 D217 -0.00450 -0.00000 -0.00001 -0.00000 -0.00002 -0.00452 D218 -0.00348 -0.00000 0.00011 -0.00005 0.00006 -0.00342 D219 3.14057 -0.00000 0.00011 -0.00007 0.00004 3.14060 D220 -0.00380 0.00000 -0.00008 0.00023 0.00015 -0.00365 D221 3.13216 -0.00000 0.00008 -0.00005 0.00003 3.13219 D222 3.14024 0.00000 -0.00007 0.00020 0.00013 3.14037 D223 -0.00698 -0.00000 0.00008 -0.00008 0.00001 -0.00698 Item Value Threshold Converged? Maximum Force 0.009905 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 0.010838 0.001800 NO RMS Displacement 0.002738 0.001200 NO Predicted change in Energy=-6.210027D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.778680 -0.648454 0.114234 2 16 0 -1.705509 0.603649 -1.539630 3 16 0 -4.462522 -0.272108 0.016209 4 16 0 -3.684192 0.974439 1.442043 5 16 0 -1.897356 0.070236 1.923250 6 7 0 1.740140 -0.298268 1.159431 7 7 0 0.780217 -1.682157 2.552863 8 7 0 1.613255 -0.658672 -1.323403 9 7 0 0.273506 -2.034333 -2.358113 10 7 0 1.385802 1.693310 -0.425835 11 7 0 0.139457 3.473282 -0.142897 12 5 0 2.138836 0.316347 -0.219922 13 6 0 0.616083 -1.057223 1.348142 14 6 0 2.563956 -0.394245 2.275668 15 1 0 3.505897 0.140779 2.344350 16 6 0 1.968223 -1.248262 3.146347 17 1 0 2.286354 -1.598335 4.121790 18 6 0 0.015502 -2.839719 3.126682 19 6 0 -0.964197 -3.405926 2.094015 20 1 0 -1.465480 -4.274632 2.549113 21 1 0 -1.726112 -2.676529 1.786887 22 1 0 -0.411279 -3.748359 1.203244 23 6 0 -0.702394 -2.400757 4.411905 24 1 0 -1.176358 -3.280912 4.874810 25 1 0 0.019612 -1.982315 5.132990 26 1 0 -1.473558 -1.648765 4.194623 27 6 0 1.030846 -3.955105 3.460913 28 1 0 0.471348 -4.857742 3.750600 29 1 0 1.650509 -4.191302 2.580849 30 1 0 1.688306 -3.685658 4.300718 31 6 0 0.389877 -1.256117 -1.246277 32 6 0 2.237291 -1.017817 -2.511835 33 1 0 3.219383 -0.644075 -2.785164 34 6 0 1.407037 -1.879502 -3.157649 35 1 0 1.526840 -2.404327 -4.099167 36 6 0 -0.842603 -2.948641 -2.754423 37 6 0 -1.920460 -3.034060 -1.668129 38 1 0 -2.644501 -3.801823 -1.984971 39 1 0 -1.492948 -3.338576 -0.701751 40 1 0 -2.453912 -2.082239 -1.542024 41 6 0 -1.471210 -2.423445 -4.056602 42 1 0 -2.276326 -3.108171 -4.367019 43 1 0 -1.897332 -1.421177 -3.890523 44 1 0 -0.730575 -2.372735 -4.870899 45 6 0 -0.245618 -4.353293 -2.967313 46 1 0 -1.055316 -5.049103 -3.236328 47 1 0 0.498709 -4.368582 -3.778025 48 1 0 0.231747 -4.709228 -2.039390 49 6 0 0.614057 2.358740 0.437398 50 1 0 0.386336 2.022843 1.444076 51 6 0 1.394890 2.402960 -1.612491 52 1 0 1.959689 2.052571 -2.472769 53 6 0 0.619648 3.513753 -1.443282 54 1 0 0.363483 4.317860 -2.124340 55 6 0 -0.815015 4.472503 0.436522 56 6 0 -1.090140 4.120979 1.901073 57 1 0 -1.782097 4.873786 2.305863 58 1 0 -1.562964 3.129838 1.992323 59 1 0 -0.166019 4.143638 2.501401 60 6 0 -0.166931 5.862058 0.335477 61 1 0 -0.850635 6.603320 0.775947 62 1 0 0.786402 5.888281 0.886226 63 1 0 0.016195 6.147849 -0.711971 64 6 0 -2.118329 4.410665 -0.377633 65 1 0 -2.822876 5.153847 0.026903 66 1 0 -1.936132 4.648916 -1.438088 67 1 0 -2.568142 3.406956 -0.309339 68 6 0 3.745769 0.514349 -0.316861 69 6 0 4.570278 -0.633530 -0.313035 70 1 0 4.097256 -1.624178 -0.288965 71 6 0 5.965086 -0.541175 -0.332264 72 1 0 6.575850 -1.448497 -0.330139 73 6 0 6.580030 0.720162 -0.351562 74 1 0 7.670419 0.800116 -0.367531 75 6 0 5.788578 1.873344 -0.345923 76 1 0 6.259337 2.860565 -0.354264 77 6 0 4.388615 1.766041 -0.326597 78 1 0 3.792013 2.684836 -0.313517 79 16 0 -3.768179 0.549014 -1.732709 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0861803 0.0720480 0.0621506 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7407.4995159348 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187229 LenP2D= 359332. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.46D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 0.000182 0.000019 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73745292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 2909 167. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2499 172. Error on total polarization charges = 0.02438 SCF Done: E(RMN15L) = -4904.30946200 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187229 LenP2D= 359332. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000473682 0.000645263 -0.000750095 2 16 -0.002199118 0.000355243 -0.000457959 3 16 -0.000522249 0.000731032 -0.002974036 4 16 0.001013645 -0.000890562 -0.000131078 5 16 -0.000119677 0.000016688 0.001322655 6 7 -0.000100019 0.000086356 -0.000012262 7 7 0.000115109 -0.000048995 -0.000152009 8 7 0.000155911 0.000000425 0.000045945 9 7 -0.000013102 0.000139834 0.000051235 10 7 -0.000028978 -0.000128151 -0.000040707 11 7 0.000063602 -0.000020797 0.000016350 12 5 0.000038498 -0.000039989 0.000064813 13 6 0.000413968 0.000051579 0.000222156 14 6 0.000047796 -0.000078697 0.000004858 15 1 -0.000007056 0.000016757 -0.000035475 16 6 -0.000011402 0.000048936 0.000052266 17 1 -0.000026823 0.000005217 0.000046038 18 6 -0.000001069 0.000022239 0.000082769 19 6 -0.000050485 0.000068509 0.000009639 20 1 -0.000013040 0.000002783 0.000012473 21 1 -0.000001908 -0.000041961 -0.000037027 22 1 0.000083333 -0.000059464 0.000000014 23 6 0.000110427 0.000012723 -0.000033200 24 1 -0.000028581 0.000009256 0.000074456 25 1 -0.000034424 0.000012535 -0.000018997 26 1 -0.000045948 -0.000045010 -0.000031902 27 6 -0.000028256 -0.000115803 -0.000067796 28 1 -0.000001602 -0.000006961 0.000008689 29 1 0.000047677 0.000017243 -0.000006871 30 1 -0.000009811 0.000101412 0.000000916 31 6 -0.000153395 -0.000243837 -0.000028314 32 6 -0.000062379 -0.000012419 -0.000000839 33 1 0.000007426 0.000022015 -0.000029139 34 6 0.000034552 0.000023928 0.000051205 35 1 -0.000000394 -0.000018015 0.000006773 36 6 0.000075271 -0.000079480 0.000051459 37 6 0.000098599 0.000039407 -0.000041556 38 1 -0.000001719 -0.000033059 0.000031238 39 1 -0.000064092 0.000062419 0.000061673 40 1 -0.000023446 -0.000010228 -0.000005271 41 6 0.000001978 0.000018968 0.000041012 42 1 -0.000010381 -0.000043271 0.000030986 43 1 -0.000034878 -0.000035699 -0.000056928 44 1 0.000057455 -0.000000266 -0.000011492 45 6 -0.000077000 -0.000079072 -0.000148721 46 1 0.000003787 -0.000007681 -0.000007226 47 1 0.000054248 0.000018402 0.000012580 48 1 -0.000000639 0.000059404 0.000062435 49 6 0.000006766 0.000076828 -0.000055781 50 1 -0.000005937 0.000018212 -0.000003435 51 6 0.000015928 0.000011338 -0.000019840 52 1 0.000019515 0.000009161 0.000020461 53 6 -0.000005199 0.000091034 -0.000038919 54 1 -0.000026624 -0.000002126 -0.000016333 55 6 -0.000037389 -0.000055212 0.000026496 56 6 0.000050890 -0.000072644 -0.000048107 57 1 -0.000020086 0.000009749 -0.000024565 58 1 0.000000259 -0.000031448 0.000053253 59 1 -0.000015717 0.000061721 0.000026089 60 6 0.000006712 -0.000035607 0.000104649 61 1 -0.000036922 -0.000007785 -0.000031629 62 1 0.000008979 0.000056300 -0.000011474 63 1 0.000035773 -0.000008253 -0.000040553 64 6 -0.000014787 0.000064019 0.000065372 65 1 -0.000035321 -0.000001749 -0.000030165 66 1 0.000028741 -0.000027448 -0.000049365 67 1 -0.000028155 -0.000030721 0.000088575 68 6 -0.000060408 0.000009273 0.000011536 69 6 0.000018303 0.000021044 -0.000057516 70 1 -0.000010923 -0.000024053 0.000041060 71 6 -0.000001588 -0.000012478 -0.000008431 72 1 0.000023446 0.000017818 0.000026187 73 6 -0.000040075 -0.000029821 -0.000006594 74 1 0.000026916 0.000024981 -0.000007183 75 6 -0.000005166 -0.000037193 0.000037913 76 1 0.000000763 0.000020345 -0.000032616 77 6 0.000049216 0.000007996 0.000018011 78 1 -0.000031980 0.000000635 -0.000027284 79 16 0.000858977 -0.000673067 0.002704451 ------------------------------------------------------------------- Cartesian Forces: Max 0.002974036 RMS 0.000349273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010112968 RMS 0.000899919 Search for a local minimum. Step number 28 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 18 20 21 22 23 24 25 26 27 28 DE= -6.53D-06 DEPred=-6.21D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-02 DXNew= 4.2426D-01 8.8515D-02 Trust test= 1.05D+00 RLast= 2.95D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 -1 1 1 0 1 -1 1 0 -1 1 -1 0 0 0 -1 1 ITU= -1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00236 0.00332 0.00337 0.00346 0.00410 Eigenvalues --- 0.00427 0.00441 0.00448 0.00527 0.00591 Eigenvalues --- 0.00621 0.00701 0.00893 0.01055 0.01231 Eigenvalues --- 0.01298 0.01349 0.01503 0.01553 0.01752 Eigenvalues --- 0.01757 0.01846 0.01961 0.02147 0.02182 Eigenvalues --- 0.02221 0.02236 0.02247 0.02282 0.02297 Eigenvalues --- 0.02334 0.02403 0.02433 0.02478 0.02513 Eigenvalues --- 0.02525 0.02588 0.02592 0.02603 0.02620 Eigenvalues --- 0.03043 0.03292 0.03733 0.03897 0.04543 Eigenvalues --- 0.04643 0.04862 0.05031 0.05259 0.05355 Eigenvalues --- 0.05396 0.05467 0.05499 0.05514 0.05517 Eigenvalues --- 0.05536 0.05577 0.05613 0.05630 0.05645 Eigenvalues --- 0.05719 0.05767 0.05776 0.05812 0.05843 Eigenvalues --- 0.05856 0.05860 0.05931 0.05948 0.05998 Eigenvalues --- 0.06041 0.06144 0.06204 0.06601 0.07135 Eigenvalues --- 0.08194 0.08617 0.10534 0.12101 0.12539 Eigenvalues --- 0.13398 0.13911 0.14724 0.15072 0.15381 Eigenvalues --- 0.15413 0.15570 0.15796 0.15846 0.15900 Eigenvalues --- 0.15946 0.15967 0.15984 0.15993 0.15996 Eigenvalues --- 0.15996 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16013 0.16032 0.16039 0.16043 0.16080 Eigenvalues --- 0.16097 0.16184 0.16221 0.16352 0.16581 Eigenvalues --- 0.16901 0.16963 0.17437 0.18359 0.18600 Eigenvalues --- 0.19703 0.21421 0.21980 0.21999 0.22030 Eigenvalues --- 0.22753 0.22911 0.22954 0.23369 0.23497 Eigenvalues --- 0.23529 0.23713 0.24330 0.24587 0.24982 Eigenvalues --- 0.25793 0.26245 0.26311 0.27434 0.28694 Eigenvalues --- 0.29120 0.29187 0.29283 0.29367 0.29708 Eigenvalues --- 0.29904 0.30073 0.30115 0.30145 0.31048 Eigenvalues --- 0.31439 0.31792 0.32464 0.33027 0.33121 Eigenvalues --- 0.34501 0.36577 0.40328 0.41245 0.42154 Eigenvalues --- 0.42765 0.44296 0.44413 0.46383 0.46704 Eigenvalues --- 0.46953 0.47788 0.48001 0.48466 0.49305 Eigenvalues --- 0.49651 0.50755 0.51043 0.51092 0.51251 Eigenvalues --- 0.51276 0.51299 0.51312 0.51326 0.51327 Eigenvalues --- 0.51339 0.51347 0.51358 0.51381 0.51385 Eigenvalues --- 0.51391 0.51398 0.51409 0.51439 0.51452 Eigenvalues --- 0.51460 0.51472 0.51490 0.51515 0.51552 Eigenvalues --- 0.51664 0.51687 0.51854 0.53400 0.53714 Eigenvalues --- 0.54625 0.56072 0.56504 0.57216 0.57591 Eigenvalues --- 0.57605 0.57632 0.57645 0.57670 0.57690 Eigenvalues --- 0.57700 0.57724 0.57739 0.57811 0.57852 Eigenvalues --- 0.58387 0.70704 0.91413 1.60592 5.68985 Eigenvalues --- 1619.99013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 RFO step: Lambda=-4.88303846D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34537 -0.26225 -0.10225 -0.00048 0.01962 Iteration 1 RMS(Cart)= 0.00193934 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29348 -0.00158 -0.00020 -0.00057 -0.00076 4.29272 R2 4.24263 -0.00043 0.00063 0.00127 0.00190 4.24453 R3 3.60288 -0.00006 0.00016 0.00044 0.00061 3.60349 R4 3.57841 0.00003 -0.00017 0.00000 -0.00016 3.57824 R5 3.91628 0.00024 -0.00042 -0.00048 -0.00090 3.91538 R6 3.86941 -0.00186 0.00045 0.00029 0.00074 3.87015 R7 3.89207 0.00121 -0.00010 0.00006 -0.00004 3.89203 R8 2.95144 0.00032 0.00013 0.00006 0.00018 2.95162 R9 2.58770 0.00020 0.00010 0.00008 0.00018 2.58788 R10 2.62792 -0.00002 -0.00010 -0.00003 -0.00014 2.62778 R11 2.58336 -0.00020 -0.00011 -0.00019 -0.00030 2.58306 R12 2.64011 0.00003 -0.00006 -0.00000 -0.00007 2.64004 R13 2.83711 -0.00001 0.00007 -0.00005 0.00002 2.83713 R14 2.95461 -0.00018 -0.00005 0.00019 0.00014 2.95475 R15 2.57693 -0.00022 0.00006 0.00012 0.00018 2.57711 R16 2.62582 -0.00006 -0.00009 -0.00007 -0.00016 2.62566 R17 2.57401 0.00006 0.00003 0.00013 0.00016 2.57417 R18 2.63759 0.00003 0.00006 -0.00001 0.00005 2.63764 R19 2.82748 0.00008 0.00014 0.00020 0.00034 2.82782 R20 2.99120 0.00002 0.00007 0.00016 0.00023 2.99143 R21 2.52373 -0.00006 -0.00017 -0.00001 -0.00017 2.52355 R22 2.61291 0.00001 0.00001 0.00001 0.00002 2.61293 R23 2.53828 -0.00012 -0.00005 -0.00008 -0.00014 2.53815 R24 2.62068 0.00001 -0.00004 -0.00002 -0.00006 2.62062 R25 2.83155 -0.00000 -0.00004 0.00002 -0.00002 2.83154 R26 3.06511 -0.00002 -0.00015 -0.00008 -0.00023 3.06487 R27 2.05122 0.00003 -0.00002 0.00002 -0.00001 2.05121 R28 2.56497 0.00011 0.00004 0.00001 0.00006 2.56503 R29 2.04863 0.00004 -0.00001 0.00003 0.00002 2.04866 R30 2.89492 0.00003 0.00006 -0.00010 -0.00004 2.89489 R31 2.90297 -0.00000 0.00001 -0.00002 -0.00001 2.90296 R32 2.91944 -0.00005 -0.00003 -0.00011 -0.00014 2.91930 R33 2.08132 0.00002 -0.00007 -0.00002 -0.00009 2.08123 R34 2.07600 0.00005 -0.00000 0.00006 0.00006 2.07606 R35 2.08423 0.00009 -0.00013 0.00007 -0.00006 2.08418 R36 2.08178 0.00008 -0.00004 0.00007 0.00004 2.08182 R37 2.08415 0.00002 -0.00004 -0.00002 -0.00005 2.08409 R38 2.07646 0.00007 -0.00010 0.00008 -0.00002 2.07644 R39 2.08017 0.00001 -0.00003 -0.00003 -0.00007 2.08010 R40 2.08238 0.00005 -0.00005 0.00002 -0.00002 2.08235 R41 2.07881 0.00010 -0.00005 0.00012 0.00007 2.07888 R42 2.05181 0.00003 -0.00001 0.00001 0.00000 2.05181 R43 2.56954 0.00001 -0.00005 -0.00003 -0.00008 2.56946 R44 2.04950 0.00001 -0.00003 -0.00001 -0.00004 2.04946 R45 2.89634 0.00000 0.00008 -0.00012 -0.00004 2.89630 R46 2.90714 0.00005 -0.00003 0.00014 0.00011 2.90725 R47 2.91212 -0.00008 0.00002 -0.00019 -0.00018 2.91194 R48 2.08220 0.00005 -0.00007 0.00002 -0.00004 2.08216 R49 2.07817 0.00010 -0.00008 0.00005 -0.00002 2.07814 R50 2.07564 0.00002 -0.00005 0.00001 -0.00004 2.07560 R51 2.08163 0.00005 -0.00003 0.00004 0.00001 2.08164 R52 2.08188 0.00007 -0.00002 0.00007 0.00006 2.08193 R53 2.08230 0.00006 -0.00007 0.00005 -0.00002 2.08228 R54 2.08053 0.00000 -0.00010 -0.00004 -0.00014 2.08039 R55 2.08000 0.00005 -0.00002 0.00002 -0.00000 2.08000 R56 2.08351 0.00008 -0.00009 0.00008 -0.00000 2.08351 R57 2.05110 0.00001 -0.00004 -0.00001 -0.00005 2.05105 R58 2.05437 0.00002 -0.00003 0.00000 -0.00002 2.05435 R59 2.57966 0.00007 0.00007 0.00007 0.00014 2.57980 R60 2.04933 0.00001 -0.00002 -0.00000 -0.00002 2.04930 R61 2.89330 -0.00002 -0.00002 -0.00006 -0.00008 2.89322 R62 2.90372 -0.00001 0.00002 -0.00003 -0.00001 2.90371 R63 2.90631 -0.00001 -0.00005 0.00003 -0.00003 2.90628 R64 2.07817 0.00003 -0.00006 0.00000 -0.00006 2.07810 R65 2.08235 0.00006 -0.00006 0.00003 -0.00004 2.08231 R66 2.08291 0.00006 -0.00004 0.00005 0.00001 2.08292 R67 2.07950 0.00005 -0.00004 0.00003 -0.00001 2.07949 R68 2.08115 0.00006 -0.00005 0.00005 -0.00001 2.08114 R69 2.08072 0.00005 -0.00005 0.00004 -0.00001 2.08072 R70 2.08072 0.00004 -0.00007 0.00003 -0.00004 2.08068 R71 2.08258 0.00006 -0.00005 0.00005 -0.00000 2.08258 R72 2.08250 0.00009 0.00005 0.00006 0.00011 2.08261 R73 2.67078 0.00001 -0.00003 0.00003 -0.00000 2.67077 R74 2.65913 0.00000 -0.00002 -0.00000 -0.00003 2.65911 R75 2.07501 0.00005 -0.00002 0.00003 0.00001 2.07502 R76 2.64183 0.00000 -0.00003 0.00002 -0.00002 2.64181 R77 2.06687 0.00004 -0.00002 0.00002 0.00001 2.06688 R78 2.65202 0.00000 -0.00004 0.00000 -0.00003 2.65199 R79 2.06629 0.00004 -0.00003 0.00002 -0.00001 2.06628 R80 2.64309 -0.00000 -0.00003 0.00000 -0.00003 2.64306 R81 2.06689 0.00004 -0.00003 0.00002 -0.00001 2.06688 R82 2.65356 -0.00002 -0.00003 -0.00003 -0.00006 2.65350 R83 2.07034 0.00004 -0.00002 0.00002 0.00000 2.07035 A1 1.77916 -0.00305 -0.00011 -0.00044 -0.00054 1.77862 A2 2.66310 0.00302 0.00084 -0.00007 0.00076 2.66386 A3 1.47624 0.00154 0.00043 -0.00012 0.00031 1.47655 A4 1.48235 0.00139 -0.00055 0.00021 -0.00034 1.48201 A5 1.51551 -0.00017 0.00041 0.00005 0.00046 1.51596 A6 2.04801 -0.00712 -0.00046 0.00036 -0.00010 2.04791 A7 1.79795 0.00575 -0.00039 0.00012 -0.00027 1.79768 A8 1.96553 -0.00146 0.00028 -0.00018 0.00010 1.96563 A9 2.15240 0.00018 -0.00011 0.00003 -0.00007 2.15232 A10 2.19547 -0.00006 0.00005 -0.00020 -0.00015 2.19532 A11 1.91496 -0.00011 -0.00000 0.00004 0.00004 1.91500 A12 1.91185 0.00000 0.00003 0.00025 0.00028 1.91213 A13 2.24994 0.00001 0.00029 -0.00002 0.00026 2.25020 A14 2.10624 -0.00001 -0.00025 -0.00021 -0.00047 2.10578 A15 2.13516 -0.00030 -0.00027 0.00006 -0.00022 2.13494 A16 2.23172 0.00019 0.00024 -0.00006 0.00018 2.23190 A17 1.91563 0.00011 0.00005 -0.00000 0.00004 1.91567 A18 1.91221 -0.00003 -0.00000 0.00003 0.00002 1.91223 A19 2.25114 0.00011 0.00018 0.00028 0.00046 2.25159 A20 2.11983 -0.00008 -0.00017 -0.00030 -0.00048 2.11935 A21 2.24500 -0.00022 0.00009 -0.00035 -0.00026 2.24474 A22 2.15915 0.00019 -0.00010 0.00035 0.00025 2.15940 A23 1.87843 0.00003 0.00001 0.00006 0.00007 1.87850 A24 1.88281 0.00002 0.00000 0.00004 0.00005 1.88285 A25 2.22856 -0.00013 -0.00004 -0.00024 -0.00028 2.22828 A26 2.16966 0.00011 0.00002 0.00023 0.00025 2.16991 A27 1.86721 -0.00013 0.00018 0.00025 0.00043 1.86764 A28 1.91322 0.00000 -0.00008 -0.00032 -0.00040 1.91283 A29 1.93235 0.00002 0.00020 -0.00017 0.00003 1.93238 A30 1.86581 0.00016 -0.00033 0.00061 0.00028 1.86609 A31 1.94656 -0.00008 -0.00015 -0.00016 -0.00031 1.94625 A32 1.93623 0.00003 0.00016 -0.00018 -0.00002 1.93621 A33 1.97414 -0.00048 -0.00048 0.00004 -0.00044 1.97369 A34 2.42826 0.00035 0.00056 0.00001 0.00057 2.42883 A35 1.85069 0.00010 -0.00002 -0.00013 -0.00016 1.85053 A36 2.13040 -0.00002 0.00015 -0.00001 0.00014 2.13054 A37 1.87372 0.00002 -0.00002 0.00006 0.00004 1.87376 A38 2.27892 -0.00000 -0.00014 -0.00004 -0.00018 2.27874 A39 1.87144 -0.00001 0.00000 -0.00018 -0.00017 1.87126 A40 2.13114 -0.00003 -0.00001 0.00000 -0.00001 2.13113 A41 2.28044 0.00004 0.00001 0.00018 0.00019 2.28062 A42 1.93165 0.00002 0.00018 -0.00009 0.00009 1.93174 A43 1.91504 0.00001 0.00003 0.00000 0.00003 1.91507 A44 1.88030 -0.00004 -0.00024 -0.00026 -0.00050 1.87980 A45 1.95058 -0.00003 0.00006 -0.00020 -0.00014 1.95044 A46 1.87475 0.00002 0.00001 0.00030 0.00031 1.87507 A47 1.90969 0.00003 -0.00006 0.00025 0.00019 1.90988 A48 1.87974 -0.00002 0.00007 -0.00009 -0.00002 1.87972 A49 1.96774 0.00001 0.00002 -0.00007 -0.00004 1.96769 A50 1.91620 0.00007 -0.00011 0.00022 0.00012 1.91632 A51 1.90027 0.00000 0.00008 0.00001 0.00009 1.90035 A52 1.89337 -0.00001 0.00001 0.00005 0.00006 1.89343 A53 1.90502 -0.00004 -0.00007 -0.00012 -0.00019 1.90483 A54 1.90108 0.00001 -0.00010 0.00005 -0.00004 1.90104 A55 1.92782 0.00004 0.00002 0.00019 0.00021 1.92803 A56 1.93702 0.00000 0.00004 -0.00003 0.00001 1.93703 A57 1.88604 -0.00002 -0.00006 -0.00005 -0.00011 1.88593 A58 1.90490 -0.00001 0.00001 -0.00004 -0.00003 1.90487 A59 1.90612 -0.00002 0.00008 -0.00012 -0.00004 1.90608 A60 1.89115 -0.00001 0.00005 0.00002 0.00008 1.89123 A61 1.93002 0.00001 0.00003 0.00000 0.00003 1.93006 A62 1.96180 0.00001 -0.00025 -0.00001 -0.00025 1.96155 A63 1.89677 0.00000 0.00005 0.00007 0.00012 1.89689 A64 1.87939 0.00000 0.00012 0.00005 0.00017 1.87956 A65 1.90299 -0.00002 0.00001 -0.00014 -0.00013 1.90286 A66 2.04167 0.00012 -0.00008 0.00015 0.00007 2.04174 A67 2.37040 -0.00007 0.00037 0.00006 0.00043 2.37083 A68 1.85542 -0.00003 -0.00005 -0.00010 -0.00015 1.85527 A69 2.13241 0.00001 0.00007 -0.00000 0.00007 2.13248 A70 1.87108 -0.00005 0.00002 0.00006 0.00008 1.87116 A71 2.27952 0.00003 -0.00008 -0.00006 -0.00014 2.27938 A72 1.86932 -0.00002 -0.00000 -0.00002 -0.00002 1.86930 A73 2.13332 -0.00001 0.00003 0.00002 0.00005 2.13336 A74 2.28039 0.00003 -0.00002 0.00001 -0.00001 2.28038 A75 1.95079 -0.00002 0.00008 -0.00018 -0.00009 1.95069 A76 1.89694 0.00005 0.00003 0.00035 0.00038 1.89732 A77 1.88033 -0.00001 -0.00014 0.00004 -0.00010 1.88023 A78 1.90879 0.00002 0.00005 0.00008 0.00013 1.90893 A79 1.89605 0.00001 -0.00000 -0.00006 -0.00007 1.89598 A80 1.93108 -0.00004 -0.00002 -0.00025 -0.00027 1.93081 A81 1.87250 -0.00001 -0.00007 -0.00003 -0.00009 1.87240 A82 1.94428 0.00006 0.00002 0.00018 0.00020 1.94449 A83 1.95479 0.00001 0.00014 -0.00002 0.00012 1.95491 A84 1.89146 -0.00002 -0.00000 -0.00004 -0.00004 1.89141 A85 1.89409 -0.00001 -0.00001 -0.00006 -0.00007 1.89402 A86 1.90484 -0.00003 -0.00009 -0.00004 -0.00013 1.90471 A87 1.90178 -0.00002 0.00008 -0.00012 -0.00004 1.90174 A88 1.91881 0.00005 0.00003 0.00026 0.00029 1.91910 A89 1.94613 -0.00001 -0.00017 -0.00003 -0.00019 1.94594 A90 1.90211 -0.00002 0.00000 -0.00014 -0.00013 1.90198 A91 1.88770 0.00000 0.00012 -0.00003 0.00009 1.88778 A92 1.90659 -0.00001 -0.00006 0.00005 -0.00001 1.90657 A93 1.90172 -0.00002 0.00002 -0.00011 -0.00009 1.90164 A94 1.95669 0.00004 -0.00004 0.00018 0.00015 1.95683 A95 1.92380 0.00003 -0.00003 0.00011 0.00008 1.92388 A96 1.88450 -0.00001 -0.00002 -0.00003 -0.00005 1.88445 A97 1.89657 -0.00001 0.00011 -0.00003 0.00008 1.89664 A98 1.89929 -0.00003 -0.00004 -0.00012 -0.00017 1.89913 A99 1.91599 0.00003 0.00004 -0.00001 0.00004 1.91602 A100 2.17310 -0.00001 -0.00007 0.00002 -0.00005 2.17305 A101 2.19364 -0.00002 0.00004 -0.00006 -0.00002 2.19362 A102 2.11429 0.00000 0.00011 -0.00001 0.00010 2.11439 A103 1.88337 -0.00006 -0.00004 -0.00007 -0.00011 1.88327 A104 2.28550 0.00005 -0.00007 0.00008 0.00001 2.28551 A105 1.86411 -0.00002 -0.00003 0.00001 -0.00002 1.86408 A106 2.12790 -0.00002 0.00008 -0.00005 0.00003 2.12793 A107 2.29115 0.00004 -0.00005 0.00004 -0.00001 2.29114 A108 1.90843 0.00001 0.00003 -0.00006 -0.00003 1.90840 A109 1.88489 -0.00004 0.00003 -0.00017 -0.00014 1.88475 A110 1.88420 0.00003 -0.00011 0.00028 0.00017 1.88436 A111 1.92444 0.00003 -0.00004 0.00004 0.00001 1.92445 A112 1.92289 -0.00007 0.00000 -0.00025 -0.00025 1.92265 A113 1.93796 0.00004 0.00008 0.00016 0.00024 1.93820 A114 1.88388 -0.00001 -0.00002 -0.00004 -0.00006 1.88382 A115 1.94210 -0.00001 0.00003 -0.00009 -0.00005 1.94204 A116 1.94508 0.00005 -0.00001 0.00018 0.00017 1.94525 A117 1.89152 0.00001 -0.00007 0.00014 0.00006 1.89158 A118 1.88914 -0.00002 0.00009 -0.00010 -0.00000 1.88913 A119 1.91043 -0.00001 -0.00002 -0.00009 -0.00011 1.91031 A120 1.89736 0.00001 -0.00005 0.00008 0.00003 1.89739 A121 1.93237 0.00002 0.00002 0.00007 0.00010 1.93247 A122 1.94704 0.00001 0.00002 -0.00002 0.00000 1.94704 A123 1.89824 -0.00001 -0.00001 -0.00000 -0.00001 1.89822 A124 1.88522 -0.00001 -0.00001 -0.00003 -0.00003 1.88519 A125 1.90243 -0.00002 0.00001 -0.00010 -0.00009 1.90234 A126 1.89718 -0.00001 0.00004 -0.00015 -0.00011 1.89707 A127 1.93971 0.00001 -0.00008 0.00007 -0.00001 1.93970 A128 1.92806 -0.00001 -0.00017 0.00008 -0.00009 1.92797 A129 1.88957 -0.00001 0.00007 -0.00011 -0.00004 1.88953 A130 1.90795 0.00000 0.00008 -0.00005 0.00003 1.90798 A131 1.90077 0.00001 0.00007 0.00016 0.00023 1.90100 A132 2.06993 -0.00001 -0.00005 0.00000 -0.00005 2.06988 A133 2.16712 0.00002 0.00006 0.00005 0.00011 2.16723 A134 2.04425 -0.00000 0.00001 0.00000 0.00001 2.04426 A135 2.07315 -0.00001 -0.00003 -0.00004 -0.00008 2.07308 A136 2.12747 0.00001 0.00002 0.00002 0.00003 2.12750 A137 2.08255 0.00000 0.00001 0.00003 0.00004 2.08259 A138 2.09707 0.00001 0.00004 0.00004 0.00008 2.09715 A139 2.09065 -0.00002 -0.00003 -0.00004 -0.00007 2.09058 A140 2.09547 0.00000 -0.00001 0.00001 -0.00001 2.09546 A141 2.09773 -0.00001 -0.00002 -0.00001 -0.00004 2.09770 A142 2.08636 0.00001 0.00002 0.00003 0.00005 2.08641 A143 2.09909 -0.00000 0.00000 -0.00001 -0.00001 2.09908 A144 2.09509 -0.00001 0.00000 -0.00002 -0.00002 2.09507 A145 2.09579 0.00001 0.00000 0.00001 0.00002 2.09580 A146 2.09230 -0.00000 -0.00000 0.00001 0.00001 2.09231 A147 2.12179 -0.00000 -0.00002 -0.00001 -0.00003 2.12175 A148 2.09108 0.00001 -0.00001 0.00002 0.00001 2.09109 A149 2.07030 -0.00000 0.00003 -0.00000 0.00002 2.07032 A150 3.25540 -0.00150 0.00033 -0.00055 -0.00023 3.25517 A151 3.04650 -0.00048 0.00029 -0.00053 -0.00024 3.04626 D1 -0.94729 -0.00315 -0.00052 -0.00016 -0.00069 -0.94797 D2 -2.73124 -0.00206 0.00040 0.00030 0.00069 -2.73055 D3 2.28940 -0.00268 -0.00082 0.00037 -0.00045 2.28895 D4 0.35925 -0.01011 0.00030 0.00008 0.00038 0.35962 D5 3.03208 -0.00722 0.00099 -0.00004 0.00095 3.03303 D6 -0.14060 -0.00088 -0.00105 0.00010 -0.00095 -0.14155 D7 2.69039 -0.00110 -0.00083 -0.00036 -0.00120 2.68919 D8 -1.99526 0.00172 -0.00013 0.00069 0.00057 -1.99469 D9 0.83573 0.00150 0.00009 0.00023 0.00032 0.83605 D10 1.11283 0.00019 0.00018 -0.00002 0.00017 1.11300 D11 -2.33937 -0.00003 0.00040 -0.00048 -0.00008 -2.33945 D12 1.71351 0.00201 0.00105 0.00013 0.00118 1.71469 D13 -1.20766 0.00184 -0.00055 -0.00068 -0.00123 -1.20889 D14 -0.97314 -0.00073 0.00044 0.00018 0.00063 -0.97252 D15 2.38887 -0.00091 -0.00116 -0.00062 -0.00178 2.38709 D16 0.75796 -0.00754 -0.00027 -0.00007 -0.00034 0.75762 D17 -0.54160 -0.00026 -0.00019 0.00081 0.00062 -0.54098 D18 1.47548 -0.00014 -0.00052 0.00150 0.00099 1.47646 D19 -2.66598 -0.00010 -0.00024 0.00095 0.00071 -2.66527 D20 2.36209 -0.00021 -0.00053 0.00010 -0.00043 2.36165 D21 -1.90402 -0.00009 -0.00086 0.00079 -0.00007 -1.90408 D22 0.23771 -0.00004 -0.00058 0.00023 -0.00034 0.23737 D23 -0.47110 -0.00002 -0.00020 -0.00049 -0.00069 -0.47179 D24 2.88012 0.00004 -0.00048 -0.00020 -0.00068 2.87944 D25 2.87499 -0.00007 0.00008 0.00015 0.00023 2.87522 D26 -0.05698 -0.00000 -0.00020 0.00045 0.00025 -0.05674 D27 0.22524 -0.00005 0.00024 0.00078 0.00102 0.22626 D28 -2.89980 -0.00005 0.00050 0.00043 0.00093 -2.89887 D29 -3.12710 0.00003 -0.00008 0.00015 0.00008 -3.12702 D30 0.03105 0.00003 0.00019 -0.00020 -0.00001 0.03104 D31 -2.78321 0.00025 -0.00001 -0.00009 -0.00010 -2.78331 D32 0.06155 -0.00003 0.00014 -0.00052 -0.00038 0.06117 D33 0.54675 0.00023 -0.00036 -0.00015 -0.00051 0.54624 D34 -2.89168 -0.00004 -0.00021 -0.00058 -0.00079 -2.89247 D35 -0.04359 0.00006 -0.00002 0.00040 0.00038 -0.04321 D36 3.11591 -0.00000 -0.00007 0.00007 0.00000 3.11591 D37 2.92777 0.00007 0.00036 0.00047 0.00083 2.92860 D38 -0.19592 0.00001 0.00031 0.00015 0.00045 -0.19546 D39 0.10933 0.00001 -0.00060 0.00112 0.00052 0.10985 D40 -2.05131 0.00003 -0.00083 0.00144 0.00061 -2.05070 D41 2.15423 0.00002 -0.00063 0.00128 0.00065 2.15488 D42 -2.82561 -0.00000 -0.00102 0.00101 -0.00001 -2.82562 D43 1.29693 0.00001 -0.00125 0.00133 0.00008 1.29702 D44 -0.78071 0.00000 -0.00105 0.00118 0.00013 -0.78059 D45 0.71983 0.00003 0.00107 -0.00058 0.00049 0.72032 D46 -1.32867 0.00002 0.00123 -0.00064 0.00059 -1.32808 D47 2.83524 -0.00007 0.00134 -0.00072 0.00062 2.83586 D48 -2.46564 0.00024 0.00145 -0.00070 0.00075 -2.46489 D49 1.76904 0.00023 0.00162 -0.00077 0.00085 1.76989 D50 -0.35023 0.00014 0.00172 -0.00085 0.00088 -0.34935 D51 0.16776 0.00032 -0.00120 0.00021 -0.00099 0.16677 D52 -3.13329 0.00044 0.00002 0.00080 0.00082 -3.13247 D53 -2.93703 0.00015 -0.00153 0.00031 -0.00121 -2.93825 D54 0.04510 0.00026 -0.00031 0.00090 0.00059 0.04570 D55 0.02543 -0.00021 -0.00076 -0.00059 -0.00135 0.02408 D56 -3.13429 -0.00038 0.00002 -0.00096 -0.00094 -3.13523 D57 3.12763 -0.00003 -0.00042 -0.00070 -0.00112 3.12651 D58 -0.03209 -0.00020 0.00036 -0.00107 -0.00071 -0.03280 D59 2.89594 -0.00005 0.00163 0.00036 0.00199 2.89793 D60 -0.04122 -0.00022 0.00015 -0.00040 -0.00026 -0.04147 D61 -0.24965 0.00001 0.00129 0.00041 0.00170 -0.24794 D62 3.09638 -0.00017 -0.00019 -0.00035 -0.00054 3.09584 D63 0.02209 0.00011 0.00007 -0.00025 -0.00017 0.02192 D64 -3.13664 0.00005 0.00073 0.00025 0.00097 -3.13566 D65 -3.11586 0.00006 0.00038 -0.00029 0.00009 -3.11578 D66 0.00860 0.00000 0.00103 0.00020 0.00123 0.00983 D67 -0.07401 -0.00006 -0.00090 -0.00210 -0.00300 -0.07701 D68 2.03433 -0.00003 -0.00077 -0.00187 -0.00264 2.03169 D69 -2.15574 -0.00006 -0.00086 -0.00194 -0.00280 -2.15854 D70 3.06317 -0.00000 -0.00127 -0.00204 -0.00332 3.05986 D71 -1.11167 0.00003 -0.00114 -0.00182 -0.00295 -1.11463 D72 0.98144 0.00001 -0.00123 -0.00189 -0.00311 0.97833 D73 0.10355 0.00001 0.00099 -0.00066 0.00033 0.10388 D74 2.12153 -0.00006 0.00098 -0.00020 0.00079 2.12232 D75 -2.03587 -0.00004 0.00069 -0.00011 0.00057 -2.03529 D76 -2.99577 0.00002 0.00105 -0.00286 -0.00181 -2.99758 D77 -0.97779 -0.00005 0.00104 -0.00240 -0.00135 -0.97914 D78 1.14800 -0.00002 0.00075 -0.00231 -0.00156 1.14643 D79 -3.11600 0.00008 -0.00038 0.00034 -0.00004 -3.11604 D80 -0.00561 0.00001 0.00008 -0.00122 -0.00114 -0.00675 D81 -0.01130 0.00007 -0.00043 0.00227 0.00183 -0.00947 D82 3.09909 0.00000 0.00002 0.00071 0.00073 3.09982 D83 -0.03311 -0.00003 -0.00006 0.00079 0.00072 -0.03239 D84 3.11358 -0.00005 0.00003 0.00068 0.00071 3.11429 D85 -3.14006 -0.00001 -0.00002 -0.00100 -0.00102 -3.14108 D86 0.00664 -0.00003 0.00008 -0.00111 -0.00104 0.00560 D87 0.01154 -0.00009 0.00062 -0.00253 -0.00191 0.00963 D88 -3.09839 -0.00001 0.00015 -0.00095 -0.00080 -3.09919 D89 3.08430 -0.00009 0.00024 -0.00191 -0.00167 3.08263 D90 -0.02563 -0.00001 -0.00022 -0.00033 -0.00055 -0.02619 D91 -0.00712 0.00006 -0.00055 0.00177 0.00122 -0.00590 D92 3.12780 0.00002 -0.00031 0.00099 0.00069 3.12849 D93 -3.08277 0.00007 -0.00019 0.00120 0.00101 -3.08176 D94 0.05216 0.00003 0.00006 0.00042 0.00048 0.05263 D95 0.10226 -0.00001 -0.00033 0.00180 0.00147 0.10373 D96 2.19662 0.00001 -0.00034 0.00172 0.00138 2.19800 D97 -1.98981 0.00005 -0.00029 0.00198 0.00168 -1.98813 D98 -3.11866 -0.00001 -0.00077 0.00251 0.00174 -3.11692 D99 -1.02431 0.00001 -0.00078 0.00243 0.00165 -1.02266 D100 1.07245 0.00005 -0.00073 0.00268 0.00195 1.07440 D101 1.14073 -0.00007 0.00061 0.00090 0.00150 1.14224 D102 -1.93286 -0.00008 0.00026 -0.00006 0.00021 -1.93265 D103 -0.93632 0.00013 0.00035 0.00080 0.00115 -0.93517 D104 2.27328 0.00012 0.00001 -0.00015 -0.00015 2.27313 D105 -3.01416 -0.00004 0.00076 0.00025 0.00101 -3.01315 D106 0.19543 -0.00005 0.00041 -0.00070 -0.00029 0.19515 D107 0.00749 -0.00006 -0.00010 -0.00013 -0.00023 0.00726 D108 3.12909 0.00001 -0.00005 0.00024 0.00019 3.12928 D109 -3.11563 -0.00006 0.00019 -0.00052 -0.00033 -3.11596 D110 0.00596 0.00001 0.00025 -0.00016 0.00009 0.00605 D111 3.10029 -0.00000 -0.00031 0.00105 0.00074 3.10102 D112 -1.08614 -0.00001 -0.00015 0.00095 0.00080 -1.08534 D113 1.04191 -0.00001 -0.00030 0.00091 0.00061 1.04252 D114 -1.04282 0.00000 -0.00010 0.00084 0.00075 -1.04207 D115 1.05394 -0.00001 0.00006 0.00075 0.00081 1.05475 D116 -3.10120 -0.00000 -0.00009 0.00071 0.00062 -3.10057 D117 1.05198 0.00003 -0.00013 0.00123 0.00110 1.05308 D118 -3.13445 0.00002 0.00003 0.00114 0.00117 -3.13328 D119 -1.00640 0.00002 -0.00012 0.00110 0.00098 -1.00542 D120 -3.04507 0.00003 0.00123 0.00231 0.00354 -3.04153 D121 -0.97623 0.00003 0.00111 0.00239 0.00350 -0.97273 D122 1.14051 0.00003 0.00126 0.00234 0.00360 1.14411 D123 1.08858 0.00001 0.00094 0.00256 0.00350 1.09208 D124 -3.12576 0.00001 0.00082 0.00264 0.00346 -3.12230 D125 -1.00901 0.00002 0.00096 0.00259 0.00355 -1.00546 D126 -0.98560 -0.00001 0.00092 0.00215 0.00307 -0.98253 D127 1.08324 -0.00000 0.00080 0.00223 0.00303 1.08627 D128 -3.08320 -0.00000 0.00094 0.00218 0.00312 -3.08007 D129 -3.00658 -0.00000 0.00130 0.00060 0.00190 -3.00468 D130 -0.92943 0.00000 0.00141 0.00070 0.00211 -0.92731 D131 1.20185 -0.00001 0.00127 0.00053 0.00179 1.20364 D132 -0.92507 0.00001 0.00139 0.00052 0.00191 -0.92316 D133 1.15209 0.00001 0.00150 0.00062 0.00212 1.15421 D134 -2.99983 0.00001 0.00136 0.00045 0.00180 -2.99802 D135 1.19554 -0.00000 0.00144 0.00061 0.00204 1.19759 D136 -3.01049 0.00000 0.00155 0.00071 0.00226 -3.00823 D137 -0.87921 -0.00001 0.00140 0.00053 0.00193 -0.87728 D138 0.00597 0.00005 -0.00026 0.00079 0.00053 0.00650 D139 -3.11652 0.00011 -0.00099 0.00024 -0.00075 -3.11727 D140 3.12736 -0.00013 0.00061 0.00038 0.00099 3.12835 D141 0.00487 -0.00007 -0.00012 -0.00017 -0.00029 0.00458 D142 -3.03735 0.00002 -0.00058 0.00035 -0.00023 -3.03758 D143 -0.96989 0.00002 -0.00061 0.00039 -0.00022 -0.97011 D144 1.16914 0.00003 -0.00060 0.00045 -0.00016 1.16898 D145 1.14441 -0.00003 -0.00070 -0.00004 -0.00074 1.14367 D146 -3.07131 -0.00003 -0.00073 -0.00000 -0.00073 -3.07204 D147 -0.93228 -0.00002 -0.00073 0.00006 -0.00067 -0.93295 D148 -0.96493 0.00001 -0.00071 0.00026 -0.00045 -0.96538 D149 1.10253 0.00001 -0.00074 0.00029 -0.00045 1.10209 D150 -3.04162 0.00002 -0.00073 0.00035 -0.00038 -3.04200 D151 3.11570 -0.00001 -0.00062 -0.00017 -0.00079 3.11491 D152 -1.08397 -0.00001 -0.00055 -0.00025 -0.00080 -1.08477 D153 1.03333 0.00001 -0.00071 -0.00004 -0.00075 1.03258 D154 -1.03346 0.00000 -0.00047 -0.00011 -0.00058 -1.03404 D155 1.05005 -0.00000 -0.00040 -0.00020 -0.00059 1.04946 D156 -3.11584 0.00002 -0.00056 0.00002 -0.00054 -3.11638 D157 1.05443 -0.00000 -0.00045 -0.00029 -0.00074 1.05369 D158 3.13795 -0.00001 -0.00038 -0.00038 -0.00076 3.13719 D159 -1.02794 0.00001 -0.00054 -0.00016 -0.00070 -1.02864 D160 3.11775 -0.00001 -0.00207 0.00048 -0.00159 3.11616 D161 -1.08052 -0.00002 -0.00210 0.00047 -0.00162 -1.08215 D162 1.03806 -0.00001 -0.00220 0.00052 -0.00168 1.03637 D163 1.00149 0.00001 -0.00208 0.00070 -0.00138 1.00011 D164 3.08640 0.00001 -0.00211 0.00070 -0.00141 3.08499 D165 -1.07820 0.00002 -0.00221 0.00074 -0.00147 -1.07968 D166 -1.09405 0.00001 -0.00213 0.00079 -0.00134 -1.09540 D167 0.99085 0.00001 -0.00216 0.00079 -0.00137 0.98948 D168 3.10943 0.00002 -0.00226 0.00083 -0.00143 3.10800 D169 0.00032 -0.00002 0.00029 -0.00041 -0.00012 0.00020 D170 -3.13375 0.00003 0.00001 0.00048 0.00049 -3.13326 D171 -3.13549 -0.00004 0.00040 -0.00053 -0.00013 -3.13562 D172 0.01363 0.00001 0.00012 0.00035 0.00047 0.01410 D173 3.13017 -0.00001 -0.00039 -0.00031 -0.00070 3.12948 D174 -1.07969 -0.00001 -0.00047 -0.00022 -0.00069 -1.08038 D175 1.05802 -0.00001 -0.00048 -0.00027 -0.00075 1.05727 D176 1.06026 0.00001 -0.00043 -0.00009 -0.00051 1.05975 D177 3.13358 0.00001 -0.00050 0.00000 -0.00050 3.13308 D178 -1.01189 0.00001 -0.00052 -0.00005 -0.00057 -1.01246 D179 -1.08489 -0.00001 -0.00050 -0.00016 -0.00065 -1.08554 D180 0.98843 -0.00001 -0.00058 -0.00007 -0.00064 0.98779 D181 3.12615 -0.00001 -0.00059 -0.00012 -0.00071 3.12544 D182 -3.12272 0.00000 0.00006 -0.00071 -0.00065 -3.12337 D183 -1.03853 0.00001 0.00004 -0.00062 -0.00059 -1.03912 D184 1.08343 0.00001 0.00009 -0.00071 -0.00063 1.08280 D185 -1.03847 0.00001 0.00010 -0.00086 -0.00076 -1.03923 D186 1.04571 0.00002 0.00007 -0.00077 -0.00070 1.04502 D187 -3.11550 0.00001 0.00012 -0.00087 -0.00074 -3.11625 D188 1.09784 -0.00003 0.00013 -0.00104 -0.00090 1.09693 D189 -3.10116 -0.00003 0.00011 -0.00095 -0.00084 -3.10200 D190 -0.97920 -0.00003 0.00015 -0.00104 -0.00089 -0.98008 D191 -3.12404 0.00000 -0.00057 0.00044 -0.00013 -3.12418 D192 -1.04620 -0.00001 -0.00051 0.00025 -0.00026 -1.04646 D193 1.06574 0.00001 -0.00059 0.00055 -0.00004 1.06570 D194 1.07621 0.00001 -0.00055 0.00049 -0.00006 1.07615 D195 -3.12913 0.00000 -0.00049 0.00030 -0.00019 -3.12932 D196 -1.01719 0.00002 -0.00056 0.00060 0.00003 -1.01715 D197 -1.06099 -0.00000 -0.00055 0.00049 -0.00006 -1.06106 D198 1.01685 -0.00001 -0.00050 0.00030 -0.00019 1.01666 D199 3.12879 0.00001 -0.00057 0.00060 0.00003 3.12882 D200 0.04608 -0.00001 -0.00027 -0.00079 -0.00107 0.04501 D201 -3.08988 -0.00002 -0.00023 -0.00082 -0.00104 -3.09092 D202 3.12445 0.00000 0.00005 0.00009 0.00014 3.12460 D203 -0.01150 0.00000 0.00010 0.00007 0.00016 -0.01134 D204 3.08591 0.00002 0.00024 0.00087 0.00111 3.08702 D205 -0.04986 0.00002 0.00031 0.00089 0.00120 -0.04867 D206 0.01140 0.00000 -0.00010 -0.00006 -0.00016 0.01124 D207 -3.12437 0.00000 -0.00003 -0.00005 -0.00008 -3.12445 D208 -3.14008 -0.00000 0.00001 -0.00005 -0.00004 -3.14012 D209 0.00378 -0.00000 -0.00006 -0.00003 -0.00008 0.00369 D210 0.00718 -0.00000 0.00006 -0.00007 -0.00002 0.00716 D211 -3.13215 -0.00000 -0.00001 -0.00005 -0.00006 -3.13221 D212 -3.14067 0.00000 -0.00002 0.00010 0.00008 -3.14060 D213 0.00445 0.00000 0.00001 -0.00002 -0.00000 0.00445 D214 0.00318 0.00000 -0.00009 0.00012 0.00003 0.00322 D215 -3.13488 0.00000 -0.00005 0.00000 -0.00005 -3.13493 D216 3.13464 -0.00000 -0.00001 0.00006 0.00005 3.13469 D217 -0.00452 -0.00000 -0.00002 0.00002 0.00000 -0.00452 D218 -0.00342 -0.00000 0.00002 -0.00006 -0.00004 -0.00345 D219 3.14060 -0.00000 0.00002 -0.00010 -0.00008 3.14053 D220 -0.00365 -0.00000 0.00006 0.00002 0.00008 -0.00357 D221 3.13219 -0.00000 -0.00001 0.00001 0.00000 3.13219 D222 3.14037 -0.00000 0.00006 -0.00002 0.00004 3.14041 D223 -0.00698 -0.00000 -0.00001 -0.00003 -0.00004 -0.00702 Item Value Threshold Converged? Maximum Force 0.010113 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.010992 0.001800 NO RMS Displacement 0.001939 0.001200 NO Predicted change in Energy=-2.437272D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.778677 -0.648019 0.113712 2 16 0 -1.705978 0.601835 -1.541033 3 16 0 -4.462797 -0.274147 0.014576 4 16 0 -3.686125 0.975246 1.439389 5 16 0 -1.898759 0.072984 1.922184 6 7 0 1.739058 -0.295926 1.160801 7 7 0 0.779150 -1.678984 2.554785 8 7 0 1.614326 -0.659363 -1.322245 9 7 0 0.275874 -2.036817 -2.356294 10 7 0 1.385653 1.693750 -0.426768 11 7 0 0.139279 3.473827 -0.145439 12 5 0 2.138695 0.316903 -0.219185 13 6 0 0.615265 -1.055447 1.349485 14 6 0 2.562327 -0.390571 2.277465 15 1 0 3.503902 0.145058 2.346388 16 6 0 1.966684 -1.244290 3.148546 17 1 0 2.284327 -1.593409 4.124505 18 6 0 0.014534 -2.835899 3.130065 19 6 0 -0.964592 -3.404073 2.097964 20 1 0 -1.466274 -4.271709 2.554544 21 1 0 -1.726152 -2.675113 1.788811 22 1 0 -0.411306 -3.748356 1.208173 23 6 0 -0.704156 -2.395192 4.414242 24 1 0 -1.174952 -3.275464 4.880192 25 1 0 0.016645 -1.972056 5.133749 26 1 0 -1.477951 -1.646508 4.194957 27 6 0 1.030619 -3.949891 3.466343 28 1 0 0.471820 -4.853137 3.755348 29 1 0 1.652226 -4.185464 2.587498 30 1 0 1.686283 -3.679094 4.307166 31 6 0 0.390621 -1.256432 -1.245705 32 6 0 2.239695 -1.020334 -2.509321 33 1 0 3.221770 -0.646445 -2.782521 34 6 0 1.410537 -1.883445 -3.154549 35 1 0 1.531340 -2.409349 -4.095311 36 6 0 -0.839260 -2.952478 -2.752907 37 6 0 -1.916656 -3.039838 -1.666342 38 1 0 -2.639874 -3.808191 -1.983552 39 1 0 -1.488700 -3.344516 -0.700226 40 1 0 -2.451238 -2.088789 -1.539374 41 6 0 -1.468932 -2.428095 -4.054968 42 1 0 -2.272596 -3.114414 -4.365640 43 1 0 -1.897274 -1.426751 -3.888833 44 1 0 -0.728233 -2.375647 -4.869085 45 6 0 -0.240424 -4.356149 -2.966400 46 1 0 -1.049447 -5.053178 -3.233991 47 1 0 0.502677 -4.370602 -3.778251 48 1 0 0.239036 -4.711164 -2.039205 49 6 0 0.613920 2.359879 0.435795 50 1 0 0.385444 2.024371 1.442403 51 6 0 1.396708 2.403514 -1.613353 52 1 0 1.962645 2.053136 -2.472870 53 6 0 0.621446 3.514521 -1.445051 54 1 0 0.366144 4.318593 -2.126453 55 6 0 -0.816781 4.472236 0.432733 56 6 0 -1.091728 4.121761 1.897521 57 1 0 -1.784292 4.874373 2.301547 58 1 0 -1.563752 3.130332 1.989529 59 1 0 -0.167753 4.145566 2.498038 60 6 0 -0.170465 5.862517 0.330479 61 1 0 -0.855515 6.603450 0.769393 62 1 0 0.782389 5.890799 0.881948 63 1 0 0.013182 6.147223 -0.717170 64 6 0 -2.119999 4.407657 -0.381333 65 1 0 -2.825554 5.150190 0.022572 66 1 0 -1.938185 4.645285 -1.441994 67 1 0 -2.568300 3.403285 -0.311921 68 6 0 3.745549 0.514928 -0.315294 69 6 0 4.570019 -0.632976 -0.311215 70 1 0 4.096895 -1.623563 -0.286488 71 6 0 5.964817 -0.540724 -0.330979 72 1 0 6.575591 -1.448042 -0.328601 73 6 0 6.579742 0.720587 -0.351192 74 1 0 7.670123 0.800495 -0.367658 75 6 0 5.788349 1.873795 -0.345926 76 1 0 6.259166 2.860978 -0.355025 77 6 0 4.388416 1.766586 -0.326054 78 1 0 3.791848 2.685411 -0.313284 79 16 0 -3.768063 0.544966 -1.734583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0861717 0.0720368 0.0621468 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7407.0924594558 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187222 LenP2D= 359316. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.46D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000486 0.000233 -0.000176 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73745292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1777. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2663 819. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1777. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1934 156. Error on total polarization charges = 0.02438 SCF Done: E(RMN15L) = -4904.30946410 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187222 LenP2D= 359316. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000334429 0.000673404 -0.000708218 2 16 -0.002085955 0.000454245 -0.000446793 3 16 -0.000618955 0.000826692 -0.002925965 4 16 0.001056278 -0.000945021 -0.000092949 5 16 -0.000008445 0.000002665 0.001363028 6 7 -0.000008656 -0.000000239 0.000004572 7 7 0.000018297 -0.000056437 -0.000036251 8 7 -0.000041820 -0.000037729 -0.000012576 9 7 0.000008207 0.000068928 0.000072328 10 7 0.000130686 0.000051044 -0.000054834 11 7 0.000034249 0.000098520 -0.000067834 12 5 -0.000013391 -0.000035859 0.000022831 13 6 0.000481167 0.000034402 0.000090776 14 6 0.000039619 -0.000022435 0.000048252 15 1 0.000013120 0.000010672 -0.000043337 16 6 -0.000016387 0.000043362 -0.000055961 17 1 -0.000016964 -0.000002522 0.000019462 18 6 0.000023126 0.000013133 0.000020177 19 6 -0.000034499 0.000065774 -0.000038187 20 1 -0.000022593 -0.000012815 0.000037209 21 1 -0.000009493 -0.000030456 -0.000029126 22 1 0.000096069 -0.000043989 0.000011746 23 6 0.000098510 -0.000002305 0.000007421 24 1 -0.000025550 -0.000005621 0.000064657 25 1 -0.000018802 0.000028000 -0.000013816 26 1 -0.000047567 -0.000042493 -0.000052117 27 6 -0.000045775 -0.000088868 -0.000028071 28 1 -0.000006717 -0.000000058 0.000034826 29 1 0.000050112 0.000000468 0.000000562 30 1 -0.000005623 0.000076029 0.000031135 31 6 -0.000054476 -0.000186468 0.000103404 32 6 0.000020990 0.000008763 -0.000019308 33 1 0.000003113 0.000033254 -0.000005728 34 6 -0.000018085 -0.000004545 -0.000035405 35 1 0.000002699 -0.000017647 0.000005999 36 6 0.000019864 -0.000025340 -0.000010278 37 6 0.000085045 0.000040446 -0.000046548 38 1 -0.000018126 -0.000045626 0.000034623 39 1 -0.000045049 0.000086542 0.000061264 40 1 -0.000060839 -0.000013667 -0.000072278 41 6 -0.000036167 0.000066090 0.000014839 42 1 -0.000001783 -0.000038749 0.000036833 43 1 -0.000028229 -0.000016019 -0.000040937 44 1 0.000072176 0.000002170 -0.000017473 45 6 -0.000039138 -0.000024778 -0.000113954 46 1 0.000002889 -0.000040477 0.000017815 47 1 0.000041779 0.000000900 0.000020620 48 1 -0.000007993 0.000045723 0.000067231 49 6 -0.000059060 -0.000108895 0.000069303 50 1 -0.000017796 0.000000471 0.000011146 51 6 -0.000067428 -0.000069722 -0.000012637 52 1 0.000027272 0.000003233 0.000032410 53 6 0.000034587 -0.000014358 0.000035906 54 1 -0.000030317 -0.000015937 -0.000020317 55 6 -0.000024580 0.000011939 -0.000006464 56 6 0.000042354 -0.000045290 -0.000028697 57 1 -0.000042454 0.000004536 -0.000028362 58 1 -0.000013387 -0.000039010 0.000057611 59 1 -0.000010363 0.000062159 0.000011891 60 6 -0.000007841 -0.000059838 0.000080334 61 1 -0.000041607 -0.000006116 -0.000033564 62 1 0.000010518 0.000055953 0.000000977 63 1 0.000023886 -0.000011887 -0.000047643 64 6 0.000018197 0.000066826 0.000078785 65 1 -0.000052572 -0.000006653 -0.000035506 66 1 0.000051809 -0.000033940 -0.000041219 67 1 -0.000014165 -0.000022713 0.000033590 68 6 0.000022017 -0.000001428 -0.000014401 69 6 -0.000014996 0.000045415 -0.000030263 70 1 -0.000004297 -0.000016518 0.000039182 71 6 -0.000010530 -0.000010333 -0.000005261 72 1 0.000020072 0.000013283 0.000026413 73 6 -0.000021493 -0.000016214 -0.000011076 74 1 0.000028086 0.000029103 -0.000010029 75 6 -0.000004134 -0.000016416 0.000027813 76 1 0.000000411 0.000021908 -0.000035364 77 6 0.000024453 0.000012580 0.000026166 78 1 -0.000025534 0.000003008 -0.000027327 79 16 0.000863544 -0.000826208 0.002632939 ------------------------------------------------------------------- Cartesian Forces: Max 0.002925965 RMS 0.000345626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009830688 RMS 0.000868236 Search for a local minimum. Step number 29 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 18 20 21 22 23 24 25 26 27 28 29 DE= -2.10D-06 DEPred=-2.44D-06 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 4.2426D-01 5.5592D-02 Trust test= 8.63D-01 RLast= 1.85D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 1 -1 1 1 0 1 -1 1 0 -1 1 -1 0 0 0 -1 ITU= 1 -1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00227 0.00324 0.00334 0.00346 0.00406 Eigenvalues --- 0.00427 0.00439 0.00465 0.00522 0.00590 Eigenvalues --- 0.00627 0.00705 0.00891 0.01051 0.01218 Eigenvalues --- 0.01268 0.01377 0.01502 0.01625 0.01724 Eigenvalues --- 0.01780 0.01865 0.01991 0.02130 0.02178 Eigenvalues --- 0.02220 0.02244 0.02247 0.02281 0.02305 Eigenvalues --- 0.02333 0.02386 0.02405 0.02478 0.02514 Eigenvalues --- 0.02523 0.02589 0.02592 0.02607 0.02617 Eigenvalues --- 0.03122 0.03335 0.03780 0.04006 0.04550 Eigenvalues --- 0.04641 0.04865 0.05016 0.05325 0.05360 Eigenvalues --- 0.05408 0.05466 0.05509 0.05512 0.05520 Eigenvalues --- 0.05556 0.05578 0.05615 0.05630 0.05671 Eigenvalues --- 0.05726 0.05775 0.05784 0.05812 0.05846 Eigenvalues --- 0.05857 0.05862 0.05934 0.05955 0.05992 Eigenvalues --- 0.06056 0.06142 0.06351 0.06610 0.07200 Eigenvalues --- 0.08180 0.08601 0.10649 0.11618 0.12556 Eigenvalues --- 0.13641 0.13906 0.14737 0.15134 0.15292 Eigenvalues --- 0.15392 0.15591 0.15774 0.15818 0.15873 Eigenvalues --- 0.15931 0.15972 0.15982 0.15993 0.15995 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16011 Eigenvalues --- 0.16020 0.16032 0.16042 0.16058 0.16079 Eigenvalues --- 0.16124 0.16199 0.16211 0.16363 0.16527 Eigenvalues --- 0.16912 0.16999 0.17440 0.18482 0.18624 Eigenvalues --- 0.19786 0.21117 0.21862 0.22004 0.22027 Eigenvalues --- 0.22698 0.22902 0.22969 0.23377 0.23499 Eigenvalues --- 0.23650 0.23882 0.24342 0.24881 0.25037 Eigenvalues --- 0.25907 0.26308 0.26381 0.27480 0.28759 Eigenvalues --- 0.29122 0.29195 0.29318 0.29365 0.29716 Eigenvalues --- 0.29902 0.30047 0.30131 0.30159 0.31028 Eigenvalues --- 0.31393 0.31861 0.32448 0.33047 0.33123 Eigenvalues --- 0.34570 0.36963 0.40776 0.41330 0.42158 Eigenvalues --- 0.42813 0.44295 0.44418 0.46466 0.46715 Eigenvalues --- 0.47003 0.48000 0.48262 0.48551 0.49312 Eigenvalues --- 0.49769 0.50877 0.51060 0.51093 0.51237 Eigenvalues --- 0.51292 0.51300 0.51311 0.51326 0.51339 Eigenvalues --- 0.51347 0.51348 0.51362 0.51382 0.51385 Eigenvalues --- 0.51393 0.51395 0.51410 0.51437 0.51444 Eigenvalues --- 0.51463 0.51473 0.51491 0.51517 0.51559 Eigenvalues --- 0.51671 0.51740 0.51887 0.53529 0.53814 Eigenvalues --- 0.54829 0.56074 0.56504 0.57252 0.57590 Eigenvalues --- 0.57603 0.57633 0.57643 0.57670 0.57690 Eigenvalues --- 0.57701 0.57722 0.57737 0.57812 0.57855 Eigenvalues --- 0.58599 0.75242 0.90538 1.54790 5.45298 Eigenvalues --- 1578.32167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 RFO step: Lambda=-2.41635180D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89834 0.44933 -0.39997 0.00379 0.02307 RFO-DIIS coefs: 0.02544 Iteration 1 RMS(Cart)= 0.00139659 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29272 -0.00148 -0.00009 -0.00041 -0.00050 4.29222 R2 4.24453 -0.00048 0.00047 0.00057 0.00104 4.24557 R3 3.60349 -0.00013 0.00008 0.00016 0.00024 3.60372 R4 3.57824 -0.00007 -0.00017 0.00012 -0.00005 3.57819 R5 3.91538 0.00036 -0.00013 -0.00017 -0.00030 3.91507 R6 3.87015 -0.00196 0.00030 -0.00023 0.00006 3.87022 R7 3.89203 0.00117 0.00006 -0.00001 0.00005 3.89208 R8 2.95162 0.00029 0.00011 -0.00002 0.00009 2.95171 R9 2.58788 0.00017 -0.00001 -0.00001 -0.00002 2.58786 R10 2.62778 0.00001 -0.00005 -0.00001 -0.00006 2.62772 R11 2.58306 -0.00015 -0.00012 -0.00005 -0.00016 2.58289 R12 2.64004 0.00008 0.00001 0.00002 0.00002 2.64007 R13 2.83713 0.00004 0.00015 -0.00007 0.00008 2.83722 R14 2.95475 -0.00022 -0.00009 0.00001 -0.00008 2.95467 R15 2.57711 -0.00030 -0.00001 0.00002 0.00001 2.57712 R16 2.62566 0.00001 -0.00006 0.00003 -0.00004 2.62562 R17 2.57417 -0.00012 -0.00000 -0.00000 -0.00000 2.57417 R18 2.63764 0.00003 0.00003 -0.00001 0.00001 2.63765 R19 2.82782 -0.00005 0.00012 -0.00005 0.00007 2.82788 R20 2.99143 -0.00000 0.00005 0.00006 0.00010 2.99153 R21 2.52355 0.00005 -0.00007 0.00007 -0.00000 2.52355 R22 2.61293 -0.00001 0.00002 -0.00003 -0.00001 2.61293 R23 2.53815 -0.00001 -0.00004 0.00001 -0.00003 2.53811 R24 2.62062 0.00002 -0.00003 0.00000 -0.00002 2.62059 R25 2.83154 0.00003 -0.00000 0.00006 0.00006 2.83159 R26 3.06487 0.00006 -0.00005 0.00013 0.00008 3.06496 R27 2.05121 0.00003 -0.00004 -0.00000 -0.00004 2.05117 R28 2.56503 0.00011 0.00005 0.00000 0.00005 2.56507 R29 2.04866 0.00002 -0.00003 -0.00002 -0.00005 2.04861 R30 2.89489 0.00002 -0.00000 0.00004 0.00003 2.89492 R31 2.90296 -0.00001 -0.00002 0.00001 -0.00002 2.90294 R32 2.91930 0.00001 -0.00006 -0.00002 -0.00008 2.91922 R33 2.08123 0.00004 -0.00004 0.00001 -0.00003 2.08119 R34 2.07606 0.00004 -0.00002 0.00002 0.00000 2.07606 R35 2.08418 0.00010 -0.00003 0.00009 0.00005 2.08423 R36 2.08182 0.00007 -0.00001 0.00005 0.00004 2.08186 R37 2.08409 0.00003 -0.00004 0.00000 -0.00003 2.08406 R38 2.07644 0.00008 -0.00003 0.00007 0.00004 2.07648 R39 2.08010 0.00003 -0.00003 -0.00002 -0.00005 2.08005 R40 2.08235 0.00005 -0.00003 0.00002 -0.00001 2.08235 R41 2.07888 0.00008 -0.00002 0.00008 0.00007 2.07895 R42 2.05181 0.00002 -0.00003 -0.00002 -0.00005 2.05177 R43 2.56946 0.00006 -0.00001 0.00001 0.00000 2.56946 R44 2.04946 0.00001 -0.00004 -0.00003 -0.00007 2.04939 R45 2.89630 0.00002 0.00001 0.00003 0.00003 2.89633 R46 2.90725 -0.00001 -0.00004 0.00009 0.00005 2.90730 R47 2.91194 -0.00001 -0.00004 -0.00009 -0.00014 2.91180 R48 2.08216 0.00006 -0.00002 0.00002 -0.00000 2.08216 R49 2.07814 0.00011 -0.00003 0.00010 0.00007 2.07821 R50 2.07560 0.00010 -0.00002 0.00005 0.00003 2.07563 R51 2.08164 0.00005 -0.00002 0.00003 0.00001 2.08165 R52 2.08193 0.00005 0.00002 -0.00001 0.00000 2.08193 R53 2.08228 0.00007 -0.00005 0.00008 0.00003 2.08231 R54 2.08039 0.00004 -0.00006 0.00001 -0.00005 2.08034 R55 2.08000 0.00003 -0.00002 -0.00000 -0.00002 2.07998 R56 2.08351 0.00008 -0.00001 0.00006 0.00004 2.08355 R57 2.05105 0.00002 -0.00005 -0.00002 -0.00007 2.05098 R58 2.05435 0.00003 -0.00004 -0.00001 -0.00005 2.05430 R59 2.57980 0.00002 0.00005 -0.00004 0.00002 2.57982 R60 2.04930 0.00002 -0.00004 -0.00002 -0.00006 2.04924 R61 2.89322 0.00001 -0.00003 0.00001 -0.00001 2.89320 R62 2.90371 -0.00001 -0.00000 -0.00002 -0.00002 2.90368 R63 2.90628 -0.00001 -0.00005 -0.00001 -0.00006 2.90622 R64 2.07810 0.00005 -0.00004 0.00003 -0.00002 2.07808 R65 2.08231 0.00007 -0.00003 0.00004 0.00001 2.08232 R66 2.08292 0.00006 -0.00002 0.00004 0.00002 2.08294 R67 2.07949 0.00005 -0.00003 0.00002 -0.00000 2.07949 R68 2.08114 0.00006 -0.00003 0.00004 0.00001 2.08116 R69 2.08072 0.00005 -0.00003 0.00003 -0.00000 2.08072 R70 2.08068 0.00006 -0.00004 0.00004 0.00001 2.08068 R71 2.08258 0.00008 -0.00001 0.00005 0.00004 2.08262 R72 2.08261 0.00004 0.00002 -0.00002 -0.00001 2.08260 R73 2.67077 0.00002 -0.00002 0.00004 0.00002 2.67079 R74 2.65911 0.00002 -0.00001 0.00001 -0.00000 2.65910 R75 2.07502 0.00004 -0.00003 0.00000 -0.00003 2.07499 R76 2.64181 0.00002 -0.00001 0.00000 -0.00001 2.64180 R77 2.06688 0.00004 -0.00003 -0.00000 -0.00003 2.06684 R78 2.65199 0.00002 -0.00002 -0.00002 -0.00004 2.65195 R79 2.06628 0.00004 -0.00004 0.00000 -0.00003 2.06625 R80 2.64306 0.00000 -0.00002 -0.00000 -0.00002 2.64304 R81 2.06688 0.00004 -0.00003 0.00000 -0.00003 2.06685 R82 2.65350 0.00001 -0.00002 -0.00001 -0.00002 2.65348 R83 2.07035 0.00003 -0.00003 -0.00001 -0.00004 2.07030 A1 1.77862 -0.00276 -0.00000 -0.00046 -0.00047 1.77815 A2 2.66386 0.00291 0.00006 -0.00010 -0.00004 2.66383 A3 1.47655 0.00146 0.00018 0.00014 0.00032 1.47688 A4 1.48201 0.00118 -0.00002 0.00020 0.00017 1.48218 A5 1.51596 -0.00016 0.00013 -0.00021 -0.00008 1.51589 A6 2.04791 -0.00668 -0.00032 0.00044 0.00012 2.04803 A7 1.79768 0.00568 -0.00021 0.00012 -0.00009 1.79759 A8 1.96563 -0.00112 0.00024 -0.00018 0.00006 1.96569 A9 2.15232 0.00018 -0.00013 0.00006 -0.00007 2.15225 A10 2.19532 -0.00003 0.00012 -0.00011 0.00001 2.19533 A11 1.91500 -0.00013 -0.00000 -0.00002 -0.00002 1.91498 A12 1.91213 -0.00007 -0.00003 0.00007 0.00004 1.91217 A13 2.25020 -0.00010 0.00013 -0.00021 -0.00008 2.25013 A14 2.10578 0.00018 -0.00005 0.00004 -0.00000 2.10577 A15 2.13494 -0.00029 -0.00021 -0.00004 -0.00024 2.13470 A16 2.23190 0.00023 0.00017 0.00003 0.00020 2.23210 A17 1.91567 0.00007 0.00003 0.00000 0.00003 1.91570 A18 1.91223 -0.00001 -0.00004 0.00005 0.00001 1.91225 A19 2.25159 -0.00017 0.00013 -0.00018 -0.00005 2.25154 A20 2.11935 0.00018 -0.00009 0.00013 0.00004 2.11939 A21 2.24474 -0.00011 -0.00005 -0.00005 -0.00010 2.24464 A22 2.15940 0.00011 0.00004 0.00004 0.00008 2.15948 A23 1.87850 0.00000 -0.00000 0.00001 0.00000 1.87850 A24 1.88285 -0.00000 0.00002 -0.00001 0.00001 1.88287 A25 2.22828 -0.00002 -0.00005 -0.00003 -0.00008 2.22820 A26 2.16991 0.00002 0.00000 -0.00001 -0.00001 2.16990 A27 1.86764 -0.00013 0.00007 -0.00010 -0.00003 1.86761 A28 1.91283 0.00006 -0.00006 0.00016 0.00010 1.91293 A29 1.93238 -0.00002 0.00019 -0.00031 -0.00013 1.93225 A30 1.86609 0.00005 -0.00023 -0.00001 -0.00024 1.86585 A31 1.94625 -0.00000 -0.00008 0.00019 0.00012 1.94636 A32 1.93621 0.00005 0.00009 0.00008 0.00018 1.93639 A33 1.97369 -0.00045 -0.00028 0.00009 -0.00019 1.97350 A34 2.42883 0.00025 0.00031 -0.00013 0.00019 2.42901 A35 1.85053 0.00016 0.00003 0.00001 0.00003 1.85057 A36 2.13054 -0.00004 0.00004 -0.00012 -0.00008 2.13045 A37 1.87376 0.00002 -0.00004 0.00006 0.00002 1.87378 A38 2.27874 0.00002 0.00000 0.00006 0.00006 2.27881 A39 1.87126 0.00003 0.00000 -0.00008 -0.00008 1.87119 A40 2.13113 -0.00003 -0.00005 -0.00003 -0.00008 2.13105 A41 2.28062 0.00001 0.00005 0.00011 0.00016 2.28078 A42 1.93174 -0.00002 0.00023 -0.00021 0.00002 1.93176 A43 1.91507 -0.00000 -0.00003 0.00007 0.00004 1.91511 A44 1.87980 0.00004 0.00004 -0.00005 -0.00000 1.87980 A45 1.95044 0.00001 -0.00010 -0.00002 -0.00012 1.95033 A46 1.87507 -0.00001 -0.00016 0.00018 0.00003 1.87510 A47 1.90988 -0.00001 0.00001 0.00003 0.00004 1.90992 A48 1.87972 -0.00001 0.00001 -0.00009 -0.00008 1.87963 A49 1.96769 0.00000 -0.00001 0.00002 0.00001 1.96771 A50 1.91632 0.00004 0.00003 0.00024 0.00027 1.91660 A51 1.90035 -0.00000 0.00003 -0.00011 -0.00008 1.90028 A52 1.89343 -0.00001 -0.00002 -0.00001 -0.00003 1.89339 A53 1.90483 -0.00002 -0.00004 -0.00006 -0.00010 1.90473 A54 1.90104 0.00001 0.00002 0.00002 0.00004 1.90108 A55 1.92803 0.00002 0.00002 0.00012 0.00013 1.92816 A56 1.93703 0.00000 0.00001 -0.00000 0.00001 1.93705 A57 1.88593 -0.00001 -0.00005 -0.00002 -0.00006 1.88587 A58 1.90487 -0.00000 -0.00001 -0.00001 -0.00002 1.90485 A59 1.90608 -0.00001 0.00001 -0.00011 -0.00010 1.90598 A60 1.89123 0.00000 0.00005 -0.00005 -0.00000 1.89123 A61 1.93006 0.00000 0.00004 0.00000 0.00004 1.93010 A62 1.96155 0.00004 -0.00011 0.00022 0.00011 1.96165 A63 1.89689 -0.00001 0.00001 0.00000 0.00001 1.89691 A64 1.87956 -0.00003 0.00003 -0.00009 -0.00006 1.87950 A65 1.90286 -0.00002 -0.00001 -0.00009 -0.00010 1.90276 A66 2.04174 0.00017 -0.00001 0.00018 0.00017 2.04191 A67 2.37083 -0.00021 0.00009 -0.00007 0.00002 2.37085 A68 1.85527 0.00006 0.00001 -0.00005 -0.00004 1.85523 A69 2.13248 0.00002 0.00000 -0.00003 -0.00003 2.13246 A70 1.87116 -0.00008 -0.00002 0.00000 -0.00001 1.87115 A71 2.27938 0.00006 0.00002 0.00002 0.00004 2.27942 A72 1.86930 -0.00004 0.00002 -0.00003 -0.00001 1.86929 A73 2.13336 0.00001 -0.00005 0.00001 -0.00004 2.13333 A74 2.28038 0.00004 0.00002 0.00002 0.00005 2.28043 A75 1.95069 -0.00008 0.00013 -0.00051 -0.00038 1.95031 A76 1.89732 0.00001 0.00005 0.00018 0.00022 1.89754 A77 1.88023 0.00006 -0.00002 0.00019 0.00017 1.88040 A78 1.90893 0.00004 -0.00014 0.00035 0.00021 1.90914 A79 1.89598 0.00001 -0.00004 0.00006 0.00002 1.89600 A80 1.93081 -0.00004 0.00002 -0.00028 -0.00026 1.93055 A81 1.87240 0.00003 -0.00004 0.00012 0.00008 1.87248 A82 1.94449 0.00002 0.00009 0.00007 0.00016 1.94464 A83 1.95491 -0.00001 0.00007 -0.00008 -0.00001 1.95490 A84 1.89141 -0.00001 -0.00004 -0.00001 -0.00005 1.89136 A85 1.89402 -0.00001 -0.00001 -0.00009 -0.00010 1.89392 A86 1.90471 -0.00001 -0.00007 -0.00000 -0.00008 1.90464 A87 1.90174 -0.00002 -0.00005 -0.00008 -0.00013 1.90161 A88 1.91910 0.00003 0.00012 0.00014 0.00025 1.91935 A89 1.94594 -0.00000 -0.00008 -0.00000 -0.00008 1.94586 A90 1.90198 -0.00000 -0.00004 -0.00002 -0.00006 1.90191 A91 1.88778 0.00000 0.00004 -0.00007 -0.00003 1.88775 A92 1.90657 -0.00000 0.00001 0.00003 0.00004 1.90662 A93 1.90164 -0.00002 0.00007 -0.00025 -0.00018 1.90145 A94 1.95683 0.00004 -0.00004 0.00032 0.00028 1.95711 A95 1.92388 0.00003 0.00002 0.00016 0.00018 1.92406 A96 1.88445 -0.00002 0.00001 -0.00013 -0.00012 1.88433 A97 1.89664 -0.00001 0.00002 -0.00009 -0.00007 1.89657 A98 1.89913 -0.00003 -0.00007 -0.00003 -0.00010 1.89903 A99 1.91602 -0.00000 0.00002 -0.00003 -0.00001 1.91601 A100 2.17305 0.00001 -0.00002 0.00005 0.00003 2.17308 A101 2.19362 -0.00000 0.00003 -0.00004 -0.00001 2.19361 A102 2.11439 -0.00003 0.00000 -0.00012 -0.00012 2.11427 A103 1.88327 -0.00000 -0.00002 0.00000 -0.00002 1.88325 A104 2.28551 0.00004 0.00001 0.00012 0.00014 2.28565 A105 1.86408 0.00001 -0.00003 0.00003 -0.00000 1.86408 A106 2.12793 -0.00003 -0.00002 -0.00009 -0.00011 2.12782 A107 2.29114 0.00003 0.00005 0.00006 0.00011 2.29125 A108 1.90840 0.00002 0.00001 0.00014 0.00015 1.90855 A109 1.88475 0.00000 0.00002 -0.00001 0.00001 1.88476 A110 1.88436 -0.00002 0.00001 -0.00005 -0.00005 1.88432 A111 1.92445 0.00000 -0.00002 0.00004 0.00001 1.92446 A112 1.92265 -0.00002 -0.00002 -0.00008 -0.00010 1.92255 A113 1.93820 0.00001 0.00000 -0.00002 -0.00002 1.93818 A114 1.88382 -0.00001 -0.00006 -0.00000 -0.00006 1.88376 A115 1.94204 -0.00000 0.00004 -0.00001 0.00002 1.94207 A116 1.94525 0.00003 0.00007 0.00009 0.00016 1.94541 A117 1.89158 -0.00000 -0.00006 0.00006 -0.00000 1.89158 A118 1.88913 -0.00001 0.00002 -0.00012 -0.00009 1.88904 A119 1.91031 -0.00000 -0.00001 -0.00002 -0.00003 1.91028 A120 1.89739 0.00001 0.00000 0.00003 0.00003 1.89742 A121 1.93247 0.00000 0.00004 0.00002 0.00005 1.93252 A122 1.94704 0.00003 0.00005 0.00008 0.00014 1.94717 A123 1.89822 -0.00001 -0.00003 -0.00001 -0.00003 1.89819 A124 1.88519 -0.00002 -0.00006 -0.00006 -0.00012 1.88507 A125 1.90234 -0.00001 -0.00001 -0.00007 -0.00008 1.90226 A126 1.89707 -0.00001 -0.00001 -0.00010 -0.00011 1.89695 A127 1.93970 0.00000 -0.00005 0.00002 -0.00004 1.93966 A128 1.92797 0.00001 -0.00007 0.00019 0.00012 1.92809 A129 1.88953 -0.00000 0.00001 -0.00006 -0.00005 1.88948 A130 1.90798 -0.00000 0.00003 -0.00002 0.00002 1.90800 A131 1.90100 -0.00000 0.00010 -0.00004 0.00006 1.90106 A132 2.06988 0.00000 -0.00003 -0.00002 -0.00005 2.06983 A133 2.16723 0.00002 0.00005 0.00007 0.00011 2.16734 A134 2.04426 -0.00002 -0.00000 -0.00007 -0.00007 2.04419 A135 2.07308 -0.00001 -0.00003 -0.00002 -0.00005 2.07303 A136 2.12750 0.00001 0.00002 0.00005 0.00007 2.12757 A137 2.08259 -0.00001 0.00002 -0.00003 -0.00001 2.08258 A138 2.09715 0.00000 0.00003 0.00001 0.00004 2.09718 A139 2.09058 -0.00000 -0.00002 -0.00001 -0.00004 2.09054 A140 2.09546 0.00000 -0.00001 0.00001 0.00000 2.09546 A141 2.09770 0.00000 -0.00001 0.00001 -0.00000 2.09769 A142 2.08641 -0.00000 0.00002 -0.00002 -0.00000 2.08640 A143 2.09908 0.00000 -0.00001 0.00001 0.00001 2.09908 A144 2.09507 -0.00001 -0.00001 -0.00002 -0.00003 2.09504 A145 2.09580 0.00001 0.00000 0.00003 0.00003 2.09583 A146 2.09231 0.00000 0.00001 -0.00000 0.00000 2.09231 A147 2.12175 0.00001 -0.00001 0.00002 0.00001 2.12177 A148 2.09109 0.00000 -0.00000 0.00004 0.00004 2.09113 A149 2.07032 -0.00001 0.00001 -0.00006 -0.00005 2.07027 A150 3.25517 -0.00131 0.00017 -0.00032 -0.00014 3.25503 A151 3.04626 -0.00052 0.00060 -0.00066 -0.00006 3.04620 D1 -0.94797 -0.00320 -0.00011 -0.00016 -0.00027 -0.94824 D2 -2.73055 -0.00213 -0.00008 0.00039 0.00031 -2.73024 D3 2.28895 -0.00268 -0.00071 0.00050 -0.00021 2.28874 D4 0.35962 -0.00983 0.00017 0.00009 0.00026 0.35989 D5 3.03303 -0.00705 0.00023 -0.00006 0.00017 3.03320 D6 -0.14155 -0.00084 -0.00036 0.00001 -0.00036 -0.14191 D7 2.68919 -0.00104 -0.00012 -0.00013 -0.00025 2.68894 D8 -1.99469 0.00160 -0.00033 0.00069 0.00036 -1.99433 D9 0.83605 0.00140 -0.00009 0.00055 0.00046 0.83651 D10 1.11300 0.00015 0.00028 -0.00002 0.00025 1.11325 D11 -2.33945 -0.00005 0.00052 -0.00016 0.00036 -2.33909 D12 1.71469 0.00198 0.00017 -0.00006 0.00011 1.71480 D13 -1.20889 0.00183 -0.00042 -0.00050 -0.00092 -1.20981 D14 -0.97252 -0.00068 0.00021 0.00002 0.00023 -0.97229 D15 2.38709 -0.00083 -0.00038 -0.00042 -0.00081 2.38628 D16 0.75762 -0.00718 -0.00025 -0.00001 -0.00026 0.75736 D17 -0.54098 -0.00022 -0.00010 0.00002 -0.00008 -0.54106 D18 1.47646 -0.00020 -0.00036 0.00003 -0.00033 1.47613 D19 -2.66527 -0.00012 -0.00016 0.00003 -0.00012 -2.66539 D20 2.36165 -0.00016 -0.00019 -0.00041 -0.00060 2.36106 D21 -1.90408 -0.00014 -0.00045 -0.00040 -0.00085 -1.90493 D22 0.23737 -0.00006 -0.00025 -0.00039 -0.00064 0.23672 D23 -0.47179 -0.00003 -0.00028 -0.00008 -0.00037 -0.47216 D24 2.87944 0.00005 -0.00052 0.00004 -0.00048 2.87896 D25 2.87522 -0.00008 -0.00022 0.00030 0.00008 2.87529 D26 -0.05674 -0.00000 -0.00045 0.00042 -0.00004 -0.05677 D27 0.22626 -0.00006 0.00031 0.00028 0.00060 0.22685 D28 -2.89887 -0.00006 0.00015 0.00023 0.00038 -2.89849 D29 -3.12702 0.00003 0.00021 -0.00008 0.00013 -3.12689 D30 0.03104 0.00002 0.00005 -0.00013 -0.00008 0.03096 D31 -2.78331 0.00024 0.00049 -0.00042 0.00007 -2.78324 D32 0.06117 -0.00002 0.00068 -0.00054 0.00014 0.06131 D33 0.54624 0.00019 0.00016 0.00018 0.00034 0.54658 D34 -2.89247 -0.00007 0.00035 0.00006 0.00041 -2.89205 D35 -0.04321 0.00004 -0.00066 0.00047 -0.00019 -0.04341 D36 3.11591 -0.00000 -0.00047 0.00043 -0.00004 3.11587 D37 2.92860 0.00005 -0.00034 -0.00011 -0.00045 2.92815 D38 -0.19546 0.00001 -0.00015 -0.00015 -0.00029 -0.19576 D39 0.10985 0.00002 -0.00024 -0.00020 -0.00044 0.10941 D40 -2.05070 0.00003 -0.00025 -0.00008 -0.00033 -2.05103 D41 2.15488 0.00001 -0.00028 -0.00012 -0.00040 2.15448 D42 -2.82562 -0.00001 -0.00061 0.00046 -0.00015 -2.82577 D43 1.29702 0.00000 -0.00062 0.00058 -0.00004 1.29698 D44 -0.78059 -0.00001 -0.00065 0.00054 -0.00011 -0.78069 D45 0.72032 0.00002 0.00074 -0.00000 0.00074 0.72106 D46 -1.32808 -0.00001 0.00089 -0.00013 0.00076 -1.32732 D47 2.83586 -0.00010 0.00097 -0.00034 0.00063 2.83649 D48 -2.46489 0.00022 0.00046 -0.00013 0.00033 -2.46456 D49 1.76989 0.00019 0.00060 -0.00025 0.00035 1.77024 D50 -0.34935 0.00010 0.00068 -0.00047 0.00022 -0.34913 D51 0.16677 0.00029 -0.00076 0.00002 -0.00074 0.16602 D52 -3.13247 0.00037 -0.00032 0.00032 0.00000 -3.13247 D53 -2.93825 0.00012 -0.00052 0.00012 -0.00040 -2.93865 D54 0.04570 0.00019 -0.00008 0.00043 0.00034 0.04604 D55 0.02408 -0.00018 -0.00002 0.00002 -0.00000 0.02407 D56 -3.13523 -0.00031 0.00040 -0.00023 0.00017 -3.13506 D57 3.12651 -0.00001 -0.00028 -0.00009 -0.00038 3.12613 D58 -0.03280 -0.00013 0.00014 -0.00034 -0.00021 -0.03300 D59 2.89793 -0.00002 0.00055 0.00008 0.00063 2.89855 D60 -0.04147 -0.00018 0.00000 -0.00035 -0.00035 -0.04182 D61 -0.24794 0.00007 0.00034 0.00092 0.00126 -0.24668 D62 3.09584 -0.00009 -0.00021 0.00049 0.00029 3.09613 D63 0.02192 0.00009 0.00008 0.00015 0.00023 0.02215 D64 -3.13566 0.00005 0.00030 0.00015 0.00045 -3.13521 D65 -3.11578 0.00002 0.00027 -0.00062 -0.00035 -3.11613 D66 0.00983 -0.00003 0.00049 -0.00062 -0.00013 0.00970 D67 -0.07701 -0.00003 0.00054 -0.00039 0.00014 -0.07687 D68 2.03169 -0.00003 0.00047 -0.00016 0.00031 2.03200 D69 -2.15854 -0.00004 0.00051 -0.00029 0.00023 -2.15831 D70 3.05986 0.00006 0.00030 0.00054 0.00085 3.06071 D71 -1.11463 0.00007 0.00024 0.00077 0.00102 -1.11361 D72 0.97833 0.00005 0.00028 0.00065 0.00093 0.97926 D73 0.10388 0.00001 0.00016 0.00087 0.00103 0.10491 D74 2.12232 -0.00009 0.00009 0.00082 0.00091 2.12323 D75 -2.03529 -0.00003 -0.00010 0.00110 0.00101 -2.03429 D76 -2.99758 0.00007 0.00062 0.00100 0.00163 -2.99595 D77 -0.97914 -0.00003 0.00055 0.00096 0.00151 -0.97764 D78 1.14643 0.00003 0.00036 0.00124 0.00160 1.14803 D79 -3.11604 0.00003 -0.00058 0.00020 -0.00038 -3.11641 D80 -0.00675 0.00002 0.00026 -0.00019 0.00007 -0.00668 D81 -0.00947 -0.00002 -0.00097 0.00008 -0.00089 -0.01036 D82 3.09982 -0.00002 -0.00014 -0.00031 -0.00044 3.09938 D83 -0.03239 -0.00003 -0.00017 0.00019 0.00002 -0.03237 D84 3.11429 -0.00003 0.00028 -0.00004 0.00024 3.11453 D85 -3.14108 0.00002 0.00020 0.00030 0.00051 -3.14058 D86 0.00560 0.00002 0.00065 0.00007 0.00073 0.00633 D87 0.00963 0.00002 0.00091 -0.00021 0.00071 0.01034 D88 -3.09919 0.00002 0.00007 0.00019 0.00025 -3.09894 D89 3.08263 -0.00001 0.00055 -0.00094 -0.00039 3.08224 D90 -0.02619 -0.00001 -0.00030 -0.00055 -0.00085 -0.02703 D91 -0.00590 -0.00000 -0.00048 0.00025 -0.00024 -0.00614 D92 3.12849 -0.00002 -0.00031 -0.00026 -0.00057 3.12792 D93 -3.08176 0.00003 -0.00013 0.00095 0.00082 -3.08094 D94 0.05263 0.00001 0.00005 0.00044 0.00049 0.05312 D95 0.10373 0.00001 -0.00020 -0.00022 -0.00042 0.10332 D96 2.19800 0.00002 -0.00021 -0.00011 -0.00031 2.19769 D97 -1.98813 0.00003 -0.00018 -0.00017 -0.00036 -1.98849 D98 -3.11692 -0.00003 -0.00062 -0.00107 -0.00169 -3.11861 D99 -1.02266 -0.00002 -0.00063 -0.00095 -0.00158 -1.02423 D100 1.07440 -0.00001 -0.00061 -0.00102 -0.00162 1.07278 D101 1.14224 -0.00011 0.00056 -0.00155 -0.00099 1.14124 D102 -1.93265 -0.00009 0.00034 -0.00122 -0.00088 -1.93353 D103 -0.93517 0.00008 0.00040 -0.00134 -0.00094 -0.93611 D104 2.27313 0.00009 0.00018 -0.00101 -0.00083 2.27230 D105 -3.01315 -0.00002 0.00068 -0.00151 -0.00083 -3.01399 D106 0.19515 -0.00001 0.00046 -0.00118 -0.00072 0.19443 D107 0.00726 -0.00004 0.00037 -0.00020 0.00016 0.00743 D108 3.12928 0.00001 0.00015 -0.00016 -0.00001 3.12927 D109 -3.11596 -0.00005 0.00019 -0.00026 -0.00007 -3.11604 D110 0.00605 0.00000 -0.00003 -0.00022 -0.00025 0.00581 D111 3.10102 0.00003 -0.00011 0.00095 0.00084 3.10186 D112 -1.08534 0.00002 -0.00007 0.00076 0.00069 -1.08464 D113 1.04252 0.00002 -0.00011 0.00088 0.00077 1.04330 D114 -1.04207 0.00001 -0.00005 0.00087 0.00082 -1.04125 D115 1.05475 -0.00000 -0.00001 0.00069 0.00067 1.05542 D116 -3.10057 0.00001 -0.00005 0.00080 0.00075 -3.09982 D117 1.05308 -0.00000 -0.00020 0.00102 0.00082 1.05390 D118 -3.13328 -0.00001 -0.00016 0.00083 0.00067 -3.13261 D119 -1.00542 -0.00001 -0.00020 0.00095 0.00075 -1.00467 D120 -3.04153 -0.00002 0.00113 0.00068 0.00181 -3.03972 D121 -0.97273 -0.00002 0.00109 0.00074 0.00183 -0.97090 D122 1.14411 -0.00002 0.00113 0.00068 0.00180 1.14591 D123 1.09208 0.00001 0.00093 0.00091 0.00184 1.09392 D124 -3.12230 0.00001 0.00089 0.00098 0.00187 -3.12044 D125 -1.00546 0.00001 0.00093 0.00091 0.00184 -1.00363 D126 -0.98253 0.00002 0.00118 0.00067 0.00185 -0.98068 D127 1.08627 0.00003 0.00114 0.00074 0.00188 1.08815 D128 -3.08007 0.00002 0.00117 0.00067 0.00185 -3.07823 D129 -3.00468 0.00001 0.00133 -0.00055 0.00077 -3.00391 D130 -0.92731 0.00001 0.00139 -0.00058 0.00081 -0.92650 D131 1.20364 0.00001 0.00133 -0.00054 0.00079 1.20442 D132 -0.92316 -0.00000 0.00153 -0.00073 0.00081 -0.92235 D133 1.15421 -0.00001 0.00160 -0.00075 0.00084 1.15505 D134 -2.99802 0.00000 0.00154 -0.00072 0.00082 -2.99721 D135 1.19759 -0.00001 0.00133 -0.00062 0.00070 1.19829 D136 -3.00823 -0.00001 0.00139 -0.00065 0.00074 -3.00749 D137 -0.87728 -0.00000 0.00133 -0.00061 0.00072 -0.87656 D138 0.00650 0.00002 -0.00013 0.00012 -0.00001 0.00648 D139 -3.11727 0.00008 -0.00038 0.00012 -0.00026 -3.11753 D140 3.12835 -0.00012 0.00034 -0.00016 0.00018 3.12853 D141 0.00458 -0.00007 0.00009 -0.00016 -0.00007 0.00451 D142 -3.03758 -0.00002 0.00015 -0.00004 0.00011 -3.03746 D143 -0.97011 -0.00001 0.00013 0.00006 0.00019 -0.96992 D144 1.16898 -0.00002 0.00015 0.00004 0.00019 1.16918 D145 1.14367 -0.00001 0.00011 -0.00017 -0.00006 1.14361 D146 -3.07204 0.00000 0.00008 -0.00007 0.00001 -3.07203 D147 -0.93295 -0.00000 0.00011 -0.00009 0.00002 -0.93293 D148 -0.96538 0.00001 0.00019 -0.00008 0.00011 -0.96527 D149 1.10209 0.00002 0.00017 0.00002 0.00019 1.10227 D150 -3.04200 0.00002 0.00019 0.00000 0.00019 -3.04181 D151 3.11491 0.00004 0.00021 -0.00023 -0.00002 3.11489 D152 -1.08477 0.00004 0.00020 -0.00023 -0.00003 -1.08480 D153 1.03258 0.00005 0.00024 -0.00009 0.00015 1.03272 D154 -1.03404 -0.00003 0.00031 -0.00053 -0.00022 -1.03426 D155 1.04946 -0.00003 0.00031 -0.00053 -0.00022 1.04923 D156 -3.11638 -0.00002 0.00034 -0.00039 -0.00005 -3.11643 D157 1.05369 -0.00002 0.00019 -0.00041 -0.00022 1.05347 D158 3.13719 -0.00002 0.00018 -0.00041 -0.00022 3.13697 D159 -1.02864 -0.00000 0.00022 -0.00027 -0.00005 -1.02869 D160 3.11616 -0.00002 -0.00027 0.00066 0.00039 3.11655 D161 -1.08215 -0.00003 -0.00025 0.00053 0.00029 -1.08186 D162 1.03637 -0.00001 -0.00035 0.00082 0.00048 1.03685 D163 1.00011 0.00003 -0.00040 0.00113 0.00073 1.00084 D164 3.08499 0.00003 -0.00038 0.00100 0.00063 3.08562 D165 -1.07968 0.00004 -0.00047 0.00129 0.00082 -1.07886 D166 -1.09540 0.00000 -0.00022 0.00083 0.00061 -1.09478 D167 0.98948 -0.00001 -0.00019 0.00070 0.00051 0.99000 D168 3.10800 0.00001 -0.00029 0.00099 0.00070 3.10871 D169 0.00020 -0.00001 -0.00010 -0.00020 -0.00030 -0.00010 D170 -3.13326 0.00001 -0.00030 0.00038 0.00008 -3.13319 D171 -3.13562 -0.00001 0.00041 -0.00045 -0.00004 -3.13567 D172 0.01410 0.00000 0.00021 0.00012 0.00033 0.01443 D173 3.12948 0.00001 -0.00050 -0.00011 -0.00061 3.12886 D174 -1.08038 0.00000 -0.00059 -0.00005 -0.00064 -1.08102 D175 1.05727 0.00001 -0.00053 -0.00002 -0.00055 1.05671 D176 1.05975 -0.00001 -0.00052 -0.00020 -0.00072 1.05903 D177 3.13308 -0.00001 -0.00061 -0.00014 -0.00075 3.13233 D178 -1.01246 -0.00000 -0.00055 -0.00011 -0.00066 -1.01312 D179 -1.08554 -0.00001 -0.00050 -0.00014 -0.00064 -1.08618 D180 0.98779 -0.00002 -0.00059 -0.00008 -0.00067 0.98713 D181 3.12544 -0.00000 -0.00053 -0.00005 -0.00058 3.12486 D182 -3.12337 -0.00001 -0.00004 -0.00006 -0.00009 -3.12346 D183 -1.03912 -0.00001 -0.00005 -0.00003 -0.00008 -1.03920 D184 1.08280 -0.00001 0.00000 -0.00005 -0.00005 1.08276 D185 -1.03923 0.00001 -0.00002 0.00013 0.00011 -1.03913 D186 1.04502 0.00001 -0.00003 0.00015 0.00012 1.04513 D187 -3.11625 0.00002 0.00001 0.00014 0.00015 -3.11610 D188 1.09693 -0.00000 -0.00006 0.00003 -0.00003 1.09691 D189 -3.10200 -0.00000 -0.00007 0.00005 -0.00002 -3.10202 D190 -0.98008 0.00000 -0.00002 0.00004 0.00002 -0.98006 D191 -3.12418 0.00001 0.00004 0.00060 0.00064 -3.12354 D192 -1.04646 0.00000 0.00001 0.00047 0.00048 -1.04598 D193 1.06570 0.00001 0.00004 0.00057 0.00061 1.06631 D194 1.07615 0.00000 0.00003 0.00051 0.00054 1.07669 D195 -3.12932 -0.00000 -0.00000 0.00038 0.00038 -3.12894 D196 -1.01715 0.00000 0.00004 0.00048 0.00051 -1.01664 D197 -1.06106 0.00001 0.00007 0.00054 0.00061 -1.06045 D198 1.01666 0.00000 0.00004 0.00041 0.00045 1.01711 D199 3.12882 0.00001 0.00008 0.00050 0.00058 3.12940 D200 0.04501 0.00000 -0.00017 -0.00003 -0.00020 0.04481 D201 -3.09092 0.00000 -0.00006 -0.00016 -0.00021 -3.09114 D202 3.12460 -0.00001 0.00004 -0.00034 -0.00029 3.12430 D203 -0.01134 -0.00001 0.00015 -0.00047 -0.00031 -0.01165 D204 3.08702 -0.00000 0.00008 0.00013 0.00021 3.08723 D205 -0.04867 -0.00000 0.00017 0.00011 0.00029 -0.04838 D206 0.01124 0.00001 -0.00014 0.00046 0.00032 0.01156 D207 -3.12445 0.00001 -0.00004 0.00044 0.00040 -3.12406 D208 -3.14012 0.00000 -0.00006 0.00012 0.00006 -3.14006 D209 0.00369 0.00000 -0.00009 0.00018 0.00009 0.00378 D210 0.00716 0.00000 0.00005 -0.00001 0.00004 0.00720 D211 -3.13221 0.00000 0.00002 0.00005 0.00007 -3.13214 D212 -3.14060 0.00000 0.00003 0.00006 0.00008 -3.14051 D213 0.00445 0.00000 0.00001 0.00013 0.00014 0.00459 D214 0.00322 0.00000 -0.00000 0.00011 0.00011 0.00333 D215 -3.13493 0.00001 -0.00001 0.00018 0.00017 -3.13476 D216 3.13469 -0.00000 -0.00000 -0.00015 -0.00015 3.13454 D217 -0.00452 -0.00000 -0.00001 -0.00013 -0.00014 -0.00465 D218 -0.00345 -0.00000 -0.00001 -0.00008 -0.00009 -0.00355 D219 3.14053 -0.00000 -0.00002 -0.00006 -0.00008 3.14045 D220 -0.00357 -0.00000 0.00007 -0.00017 -0.00010 -0.00367 D221 3.13219 -0.00000 -0.00002 -0.00015 -0.00018 3.13201 D222 3.14041 -0.00000 0.00007 -0.00016 -0.00008 3.14032 D223 -0.00702 -0.00000 -0.00003 -0.00013 -0.00016 -0.00718 Item Value Threshold Converged? Maximum Force 0.009831 0.000450 NO RMS Force 0.000868 0.000300 NO Maximum Displacement 0.006282 0.001800 NO RMS Displacement 0.001397 0.001200 NO Predicted change in Energy=-1.143919D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.777811 -0.648629 0.113598 2 16 0 -1.706576 0.601640 -1.539647 3 16 0 -4.462328 -0.277798 0.015144 4 16 0 -3.686977 0.971661 1.440667 5 16 0 -1.898668 0.070888 1.922866 6 7 0 1.739659 -0.294674 1.160519 7 7 0 0.781709 -1.679857 2.553659 8 7 0 1.615189 -0.657455 -1.322610 9 7 0 0.277837 -2.035798 -2.356832 10 7 0 1.383357 1.694965 -0.426730 11 7 0 0.135219 3.473644 -0.144554 12 5 0 2.138412 0.319128 -0.219345 13 6 0 0.616789 -1.055595 1.348974 14 6 0 2.563327 -0.389235 2.276855 15 1 0 3.504234 0.147513 2.345883 16 6 0 1.968846 -1.244204 3.147542 17 1 0 2.287012 -1.593754 4.123149 18 6 0 0.018769 -2.838414 3.127975 19 6 0 -0.960068 -3.406704 2.095639 20 1 0 -1.461036 -4.274926 2.551847 21 1 0 -1.722268 -2.678162 1.787074 22 1 0 -0.406880 -3.750124 1.205418 23 6 0 -0.700111 -2.400063 4.412841 24 1 0 -1.168045 -3.281773 4.879006 25 1 0 0.019951 -1.975013 5.131931 26 1 0 -1.476225 -1.653513 4.194382 27 6 0 1.036385 -3.951434 3.462654 28 1 0 0.478858 -4.855930 3.750102 29 1 0 1.658544 -4.184699 2.583588 30 1 0 1.691564 -3.681126 4.304058 31 6 0 0.391845 -1.255298 -1.246251 32 6 0 2.240837 -1.017712 -2.509734 33 1 0 3.222522 -0.642856 -2.782915 34 6 0 1.412360 -1.881378 -3.155095 35 1 0 1.533430 -2.406866 -4.096010 36 6 0 -0.836829 -2.951956 -2.753751 37 6 0 -1.914360 -3.039123 -1.667280 38 1 0 -2.637366 -3.807807 -1.984167 39 1 0 -1.486582 -3.343174 -0.700847 40 1 0 -2.449282 -2.088171 -1.540880 41 6 0 -1.466213 -2.428435 -4.056329 42 1 0 -2.269418 -3.115342 -4.366910 43 1 0 -1.895160 -1.427202 -3.891086 44 1 0 -0.725171 -2.376212 -4.870173 45 6 0 -0.237693 -4.355508 -2.966655 46 1 0 -1.046538 -5.052484 -3.234811 47 1 0 0.506012 -4.370259 -3.777933 48 1 0 0.241054 -4.710610 -2.039100 49 6 0 0.611489 2.360247 0.436361 50 1 0 0.384398 2.024728 1.443239 51 6 0 1.391866 2.404115 -1.613700 52 1 0 1.957065 2.053896 -2.473731 53 6 0 0.615676 3.514391 -1.444785 54 1 0 0.358376 4.317838 -2.126123 55 6 0 -0.821924 4.470723 0.434201 56 6 0 -1.096423 4.119466 1.898880 57 1 0 -1.789293 4.871571 2.303298 58 1 0 -1.567953 3.127764 1.990564 59 1 0 -0.172441 4.143495 2.499396 60 6 0 -0.177286 5.861799 0.332349 61 1 0 -0.863144 6.601787 0.771590 62 1 0 0.775618 5.891084 0.883693 63 1 0 0.005914 6.147233 -0.715179 64 6 0 -2.125152 4.404908 -0.379694 65 1 0 -2.831217 5.146933 0.024265 66 1 0 -1.943642 4.642700 -1.440390 67 1 0 -2.572669 3.400197 -0.310181 68 6 0 3.745064 0.519223 -0.315310 69 6 0 4.571000 -0.627637 -0.310324 70 1 0 4.099090 -1.618768 -0.284833 71 6 0 5.965682 -0.533721 -0.330158 72 1 0 6.577572 -1.440262 -0.327120 73 6 0 6.579031 0.728322 -0.351260 74 1 0 7.669294 0.809567 -0.367865 75 6 0 5.786214 1.880540 -0.346628 76 1 0 6.255827 2.868271 -0.356277 77 6 0 4.386425 1.771645 -0.326667 78 1 0 3.788807 2.689764 -0.314232 79 16 0 -3.768468 0.543054 -1.733017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0861804 0.0720438 0.0621462 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7407.2988488525 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187231 LenP2D= 359330. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.46D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000215 -0.000088 -0.000527 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73626348. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2125. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 682 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 319. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3548 2. Error on total polarization charges = 0.02438 SCF Done: E(RMN15L) = -4904.30946587 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187231 LenP2D= 359330. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000267163 0.000711195 -0.000701130 2 16 -0.002026760 0.000459275 -0.000472654 3 16 -0.000692897 0.000840384 -0.002851982 4 16 0.001055026 -0.000919433 -0.000077668 5 16 0.000051161 0.000012439 0.001411285 6 7 0.000003781 -0.000008954 -0.000026077 7 7 -0.000027131 -0.000054165 0.000011418 8 7 -0.000069278 -0.000059468 -0.000018467 9 7 0.000022304 0.000006855 0.000025096 10 7 0.000113066 -0.000006074 0.000005385 11 7 -0.000007073 0.000031772 -0.000034223 12 5 -0.000019195 -0.000015249 0.000012042 13 6 0.000500450 -0.000036206 0.000056533 14 6 0.000001837 -0.000000229 0.000063874 15 1 0.000012276 0.000026880 -0.000040978 16 6 0.000019273 0.000018278 -0.000071645 17 1 -0.000018459 0.000018292 0.000027635 18 6 0.000029560 0.000002039 -0.000013644 19 6 -0.000033240 0.000066869 -0.000046333 20 1 -0.000023275 -0.000018200 0.000051236 21 1 -0.000024380 -0.000021221 -0.000039196 22 1 0.000086456 -0.000019877 0.000009231 23 6 0.000076505 -0.000020197 0.000007919 24 1 -0.000018688 -0.000013860 0.000050476 25 1 -0.000008174 0.000038529 -0.000009868 26 1 -0.000042020 -0.000041019 -0.000059533 27 6 -0.000031357 -0.000046944 -0.000023027 28 1 -0.000009964 -0.000007127 0.000050261 29 1 0.000051363 -0.000007920 -0.000000452 30 1 -0.000009949 0.000060134 0.000016552 31 6 -0.000036444 -0.000163495 0.000149889 32 6 0.000017554 0.000009072 -0.000002853 33 1 0.000018143 0.000050694 -0.000007066 34 6 -0.000039183 0.000007171 -0.000030090 35 1 0.000032620 -0.000028977 0.000023703 36 6 -0.000023993 0.000022670 -0.000018389 37 6 0.000064822 -0.000008824 -0.000036712 38 1 -0.000009949 -0.000050858 0.000041797 39 1 -0.000018106 0.000065319 0.000040237 40 1 -0.000037527 -0.000013116 -0.000053752 41 6 -0.000042759 0.000084469 0.000017135 42 1 -0.000002998 -0.000036802 0.000031669 43 1 -0.000039476 0.000000063 -0.000047094 44 1 0.000054260 -0.000004287 -0.000017198 45 6 -0.000026344 0.000005943 -0.000065954 46 1 0.000001230 -0.000053914 0.000037565 47 1 0.000046948 0.000008029 -0.000016601 48 1 -0.000016761 0.000042699 0.000053175 49 6 -0.000029806 -0.000032706 0.000024021 50 1 -0.000036561 0.000015595 0.000028179 51 6 -0.000073572 0.000026496 -0.000042102 52 1 0.000047974 0.000002261 0.000013957 53 6 0.000034047 0.000005099 0.000050458 54 1 -0.000017187 -0.000018507 -0.000045823 55 6 -0.000002344 0.000008967 -0.000008151 56 6 0.000047446 -0.000026966 -0.000011413 57 1 -0.000049772 -0.000001617 -0.000031222 58 1 0.000001857 -0.000029755 0.000050035 59 1 -0.000006680 0.000056890 0.000000487 60 6 -0.000005820 -0.000040713 0.000062691 61 1 -0.000046925 -0.000005512 -0.000029361 62 1 0.000007680 0.000052306 0.000006432 63 1 0.000042174 -0.000023067 -0.000034544 64 6 0.000010716 0.000046057 0.000049668 65 1 -0.000055595 -0.000011909 -0.000031956 66 1 0.000033278 -0.000036137 -0.000030448 67 1 -0.000007654 -0.000014391 0.000028364 68 6 0.000008400 0.000007392 -0.000007012 69 6 0.000001690 0.000013404 -0.000035982 70 1 0.000000729 -0.000028700 0.000049191 71 6 -0.000020462 -0.000019357 -0.000008874 72 1 0.000025941 0.000013041 0.000036554 73 6 -0.000023693 -0.000013062 -0.000015851 74 1 0.000033161 0.000039994 -0.000012055 75 6 -0.000000051 -0.000011262 0.000028846 76 1 -0.000001742 0.000026364 -0.000046345 77 6 0.000021500 -0.000005987 0.000026934 78 1 -0.000033134 -0.000020347 -0.000042293 79 16 0.000923987 -0.000906527 0.002566087 ------------------------------------------------------------------- Cartesian Forces: Max 0.002851982 RMS 0.000341896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009558107 RMS 0.000837736 Search for a local minimum. Step number 30 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 18 20 21 22 23 24 25 26 27 28 29 30 DE= -1.77D-06 DEPred=-1.14D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 9.93D-03 DXNew= 4.2426D-01 2.9779D-02 Trust test= 1.55D+00 RLast= 9.93D-03 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 1 1 -1 1 1 0 1 -1 1 0 -1 1 -1 0 0 0 ITU= -1 1 -1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00247 0.00296 0.00333 0.00349 0.00392 Eigenvalues --- 0.00424 0.00441 0.00513 0.00520 0.00588 Eigenvalues --- 0.00653 0.00718 0.00901 0.01056 0.01225 Eigenvalues --- 0.01321 0.01377 0.01498 0.01612 0.01749 Eigenvalues --- 0.01791 0.01933 0.01993 0.02129 0.02174 Eigenvalues --- 0.02219 0.02247 0.02279 0.02288 0.02312 Eigenvalues --- 0.02332 0.02368 0.02410 0.02479 0.02517 Eigenvalues --- 0.02522 0.02590 0.02591 0.02608 0.02621 Eigenvalues --- 0.03196 0.03347 0.03821 0.03961 0.04550 Eigenvalues --- 0.04666 0.04894 0.05041 0.05333 0.05362 Eigenvalues --- 0.05410 0.05466 0.05490 0.05511 0.05518 Eigenvalues --- 0.05558 0.05580 0.05614 0.05622 0.05677 Eigenvalues --- 0.05722 0.05774 0.05787 0.05811 0.05849 Eigenvalues --- 0.05857 0.05871 0.05944 0.05979 0.05990 Eigenvalues --- 0.06053 0.06151 0.06297 0.06651 0.07187 Eigenvalues --- 0.08219 0.08855 0.10669 0.11563 0.13249 Eigenvalues --- 0.13603 0.13917 0.14710 0.15118 0.15224 Eigenvalues --- 0.15424 0.15587 0.15751 0.15822 0.15910 Eigenvalues --- 0.15934 0.15974 0.15983 0.15994 0.15995 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16004 0.16005 0.16011 0.16013 Eigenvalues --- 0.16028 0.16035 0.16046 0.16069 0.16070 Eigenvalues --- 0.16181 0.16217 0.16277 0.16376 0.16603 Eigenvalues --- 0.16907 0.16997 0.17606 0.18466 0.18712 Eigenvalues --- 0.19823 0.21360 0.21867 0.22004 0.22025 Eigenvalues --- 0.22737 0.22918 0.23030 0.23432 0.23510 Eigenvalues --- 0.23641 0.24235 0.24340 0.24806 0.25048 Eigenvalues --- 0.25824 0.26334 0.26442 0.27612 0.28762 Eigenvalues --- 0.29120 0.29240 0.29363 0.29442 0.29706 Eigenvalues --- 0.29911 0.30029 0.30118 0.30184 0.31095 Eigenvalues --- 0.31466 0.32311 0.32601 0.33115 0.33185 Eigenvalues --- 0.34608 0.37242 0.40553 0.41313 0.42160 Eigenvalues --- 0.42808 0.44301 0.44418 0.46584 0.46712 Eigenvalues --- 0.47009 0.47999 0.48284 0.48683 0.49314 Eigenvalues --- 0.49714 0.50968 0.51085 0.51103 0.51150 Eigenvalues --- 0.51297 0.51299 0.51317 0.51331 0.51340 Eigenvalues --- 0.51343 0.51359 0.51361 0.51377 0.51386 Eigenvalues --- 0.51389 0.51402 0.51407 0.51431 0.51446 Eigenvalues --- 0.51465 0.51478 0.51495 0.51540 0.51558 Eigenvalues --- 0.51676 0.51745 0.51882 0.53558 0.53815 Eigenvalues --- 0.54719 0.56103 0.56509 0.57250 0.57599 Eigenvalues --- 0.57605 0.57633 0.57640 0.57670 0.57691 Eigenvalues --- 0.57701 0.57725 0.57738 0.57811 0.57859 Eigenvalues --- 0.58601 0.69506 0.90520 1.46991 5.39735 Eigenvalues --- 1462.84891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 RFO step: Lambda=-1.42952052D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97262 0.36131 -0.25380 -0.16033 0.05149 RFO-DIIS coefs: 0.02115 0.00756 Iteration 1 RMS(Cart)= 0.00110410 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29222 -0.00136 -0.00026 -0.00015 -0.00041 4.29180 R2 4.24557 -0.00045 0.00077 0.00001 0.00078 4.24635 R3 3.60372 -0.00018 0.00022 -0.00015 0.00007 3.60379 R4 3.57819 -0.00008 -0.00011 -0.00020 -0.00031 3.57788 R5 3.91507 0.00039 -0.00024 0.00012 -0.00012 3.91495 R6 3.87022 -0.00198 0.00029 -0.00018 0.00012 3.87034 R7 3.89208 0.00114 0.00007 0.00008 0.00015 3.89224 R8 2.95171 0.00029 0.00009 -0.00002 0.00007 2.95179 R9 2.58786 0.00021 0.00002 0.00000 0.00002 2.58788 R10 2.62772 0.00005 -0.00004 0.00004 -0.00000 2.62772 R11 2.58289 -0.00013 -0.00014 -0.00002 -0.00016 2.58273 R12 2.64007 0.00008 0.00001 0.00005 0.00006 2.64012 R13 2.83722 -0.00001 0.00008 -0.00004 0.00004 2.83726 R14 2.95467 -0.00018 0.00002 -0.00013 -0.00010 2.95457 R15 2.57712 -0.00027 0.00004 -0.00004 0.00000 2.57712 R16 2.62562 0.00001 -0.00006 0.00006 -0.00001 2.62561 R17 2.57417 -0.00010 0.00005 -0.00009 -0.00004 2.57413 R18 2.63765 0.00003 0.00001 0.00001 0.00002 2.63767 R19 2.82788 -0.00006 0.00015 -0.00017 -0.00001 2.82787 R20 2.99153 -0.00002 0.00009 -0.00002 0.00007 2.99160 R21 2.52355 0.00006 -0.00004 0.00010 0.00006 2.52361 R22 2.61293 -0.00000 0.00002 -0.00002 0.00000 2.61293 R23 2.53811 0.00001 -0.00006 0.00008 0.00002 2.53813 R24 2.62059 0.00002 -0.00002 0.00002 -0.00000 2.62059 R25 2.83159 0.00001 0.00001 0.00005 0.00006 2.83166 R26 3.06496 0.00001 -0.00006 0.00010 0.00004 3.06500 R27 2.05117 0.00005 -0.00001 -0.00001 -0.00002 2.05115 R28 2.56507 0.00009 0.00003 0.00000 0.00003 2.56511 R29 2.04861 0.00004 -0.00001 -0.00003 -0.00003 2.04857 R30 2.89492 -0.00001 -0.00005 0.00001 -0.00004 2.89488 R31 2.90294 -0.00001 -0.00002 -0.00002 -0.00005 2.90290 R32 2.91922 0.00003 -0.00008 0.00005 -0.00003 2.91919 R33 2.08119 0.00006 -0.00003 0.00003 0.00000 2.08119 R34 2.07606 0.00005 0.00001 -0.00000 0.00001 2.07607 R35 2.08423 0.00009 0.00002 0.00006 0.00008 2.08431 R36 2.08186 0.00006 0.00003 0.00002 0.00004 2.08190 R37 2.08406 0.00004 -0.00003 0.00001 -0.00002 2.08404 R38 2.07648 0.00008 0.00002 0.00005 0.00006 2.07654 R39 2.08005 0.00005 -0.00003 0.00001 -0.00002 2.08003 R40 2.08235 0.00005 -0.00000 0.00001 0.00001 2.08235 R41 2.07895 0.00006 0.00004 0.00003 0.00007 2.07902 R42 2.05177 0.00005 -0.00001 -0.00002 -0.00003 2.05174 R43 2.56946 0.00006 -0.00001 0.00003 0.00002 2.56948 R44 2.04939 0.00005 -0.00003 -0.00001 -0.00004 2.04935 R45 2.89633 0.00000 -0.00006 0.00005 -0.00000 2.89633 R46 2.90730 -0.00003 0.00003 -0.00007 -0.00004 2.90725 R47 2.91180 0.00001 -0.00011 0.00001 -0.00010 2.91171 R48 2.08216 0.00007 -0.00000 0.00003 0.00003 2.08219 R49 2.07821 0.00008 0.00001 0.00006 0.00006 2.07828 R50 2.07563 0.00007 -0.00001 0.00002 0.00001 2.07564 R51 2.08165 0.00005 0.00000 0.00001 0.00002 2.08166 R52 2.08193 0.00006 0.00004 -0.00002 0.00002 2.08196 R53 2.08231 0.00006 -0.00001 0.00004 0.00003 2.08235 R54 2.08034 0.00007 -0.00005 0.00004 -0.00001 2.08034 R55 2.07998 0.00005 0.00000 0.00001 0.00001 2.07998 R56 2.08355 0.00007 0.00003 0.00002 0.00005 2.08360 R57 2.05098 0.00005 -0.00003 -0.00001 -0.00004 2.05094 R58 2.05430 0.00005 -0.00002 -0.00001 -0.00003 2.05426 R59 2.57982 0.00001 0.00006 -0.00007 -0.00001 2.57981 R60 2.04924 0.00005 -0.00003 -0.00001 -0.00003 2.04921 R61 2.89320 0.00001 -0.00004 0.00003 -0.00002 2.89319 R62 2.90368 -0.00001 -0.00002 -0.00002 -0.00004 2.90365 R63 2.90622 0.00002 -0.00002 0.00001 -0.00001 2.90622 R64 2.07808 0.00006 -0.00002 0.00003 0.00001 2.07809 R65 2.08232 0.00006 -0.00001 0.00002 0.00002 2.08234 R66 2.08294 0.00006 0.00001 0.00001 0.00003 2.08297 R67 2.07949 0.00005 -0.00000 0.00002 0.00001 2.07950 R68 2.08116 0.00005 0.00000 0.00002 0.00002 2.08118 R69 2.08072 0.00006 0.00000 0.00002 0.00002 2.08074 R70 2.08068 0.00006 -0.00001 0.00004 0.00003 2.08071 R71 2.08262 0.00006 0.00001 0.00002 0.00004 2.08266 R72 2.08260 0.00003 0.00003 -0.00005 -0.00002 2.08258 R73 2.67079 0.00001 0.00000 0.00002 0.00002 2.67082 R74 2.65910 0.00001 -0.00001 0.00001 -0.00000 2.65910 R75 2.07499 0.00006 -0.00001 0.00000 -0.00001 2.07499 R76 2.64180 0.00002 0.00000 0.00000 0.00000 2.64180 R77 2.06684 0.00005 -0.00001 -0.00001 -0.00002 2.06682 R78 2.65195 0.00004 -0.00001 0.00001 0.00001 2.65195 R79 2.06625 0.00005 -0.00001 -0.00000 -0.00002 2.06623 R80 2.64304 0.00002 -0.00001 0.00001 0.00000 2.64304 R81 2.06685 0.00005 -0.00001 -0.00001 -0.00002 2.06683 R82 2.65348 0.00002 -0.00002 0.00002 0.00000 2.65348 R83 2.07030 0.00006 -0.00001 -0.00001 -0.00002 2.07029 A1 1.77815 -0.00243 -0.00014 -0.00033 -0.00047 1.77768 A2 2.66383 0.00281 -0.00006 0.00017 0.00011 2.66394 A3 1.47688 0.00137 0.00002 0.00037 0.00039 1.47727 A4 1.48218 0.00091 0.00012 -0.00010 0.00002 1.48220 A5 1.51589 -0.00014 0.00007 -0.00008 -0.00001 1.51588 A6 2.04803 -0.00627 -0.00003 -0.00014 -0.00017 2.04787 A7 1.79759 0.00569 -0.00006 -0.00003 -0.00010 1.79750 A8 1.96569 -0.00065 0.00008 -0.00006 0.00002 1.96571 A9 2.15225 0.00016 -0.00007 0.00000 -0.00007 2.15218 A10 2.19533 -0.00001 0.00000 0.00009 0.00009 2.19542 A11 1.91498 -0.00014 0.00002 -0.00006 -0.00004 1.91493 A12 1.91217 -0.00006 0.00008 -0.00006 0.00002 1.91218 A13 2.25013 -0.00012 0.00007 -0.00024 -0.00017 2.24996 A14 2.10577 0.00018 -0.00010 0.00028 0.00018 2.10595 A15 2.13470 -0.00023 -0.00010 -0.00004 -0.00014 2.13456 A16 2.23210 0.00018 0.00007 0.00005 0.00012 2.23222 A17 1.91570 0.00006 0.00001 0.00001 0.00003 1.91573 A18 1.91225 -0.00002 -0.00002 0.00001 -0.00001 1.91223 A19 2.25154 -0.00009 0.00019 -0.00014 0.00006 2.25160 A20 2.11939 0.00011 -0.00017 0.00013 -0.00004 2.11935 A21 2.24464 -0.00008 -0.00018 0.00011 -0.00007 2.24457 A22 2.15948 0.00008 0.00018 -0.00009 0.00008 2.15956 A23 1.87850 -0.00000 0.00002 -0.00003 -0.00001 1.87849 A24 1.88287 -0.00000 0.00003 -0.00002 0.00001 1.88288 A25 2.22820 -0.00000 -0.00012 0.00011 -0.00002 2.22819 A26 2.16990 0.00001 0.00010 -0.00014 -0.00005 2.16985 A27 1.86761 -0.00015 0.00014 -0.00019 -0.00005 1.86756 A28 1.91293 0.00005 -0.00017 0.00024 0.00007 1.91300 A29 1.93225 0.00004 0.00005 0.00002 0.00008 1.93233 A30 1.86585 0.00013 0.00012 -0.00018 -0.00006 1.86579 A31 1.94636 -0.00003 -0.00011 0.00011 0.00000 1.94636 A32 1.93639 -0.00003 -0.00003 -0.00001 -0.00004 1.93635 A33 1.97350 -0.00039 -0.00014 0.00009 -0.00005 1.97345 A34 2.42901 0.00021 0.00018 -0.00019 -0.00001 2.42900 A35 1.85057 0.00014 -0.00004 0.00009 0.00006 1.85062 A36 2.13045 -0.00003 0.00002 -0.00010 -0.00009 2.13037 A37 1.87378 0.00003 -0.00000 0.00002 0.00002 1.87380 A38 2.27881 0.00000 -0.00001 0.00008 0.00007 2.27888 A39 1.87119 0.00004 -0.00007 0.00002 -0.00005 1.87114 A40 2.13105 -0.00003 -0.00003 -0.00006 -0.00010 2.13095 A41 2.28078 -0.00001 0.00010 0.00004 0.00015 2.28093 A42 1.93176 -0.00003 0.00012 -0.00016 -0.00005 1.93171 A43 1.91511 -0.00001 -0.00002 -0.00000 -0.00002 1.91509 A44 1.87980 0.00004 -0.00005 0.00023 0.00018 1.87998 A45 1.95033 -0.00000 -0.00016 -0.00007 -0.00022 1.95010 A46 1.87510 -0.00000 0.00000 0.00005 0.00005 1.87515 A47 1.90992 0.00000 0.00012 -0.00003 0.00008 1.91000 A48 1.87963 0.00000 -0.00004 -0.00000 -0.00004 1.87960 A49 1.96771 -0.00002 -0.00004 -0.00005 -0.00009 1.96761 A50 1.91660 0.00001 0.00012 0.00010 0.00021 1.91681 A51 1.90028 0.00000 0.00002 -0.00008 -0.00006 1.90022 A52 1.89339 -0.00001 0.00001 -0.00004 -0.00003 1.89336 A53 1.90473 0.00000 -0.00007 0.00008 0.00001 1.90474 A54 1.90108 0.00000 0.00004 0.00000 0.00005 1.90112 A55 1.92816 0.00000 0.00008 -0.00002 0.00007 1.92822 A56 1.93705 -0.00000 -0.00001 -0.00000 -0.00001 1.93704 A57 1.88587 0.00000 -0.00005 0.00002 -0.00003 1.88584 A58 1.90485 0.00000 -0.00002 0.00003 0.00001 1.90486 A59 1.90598 -0.00000 -0.00005 -0.00003 -0.00008 1.90590 A60 1.89123 0.00001 0.00004 -0.00001 0.00003 1.89126 A61 1.93010 -0.00000 0.00002 0.00001 0.00003 1.93013 A62 1.96165 0.00002 -0.00006 0.00014 0.00008 1.96173 A63 1.89691 -0.00001 0.00003 -0.00005 -0.00001 1.89689 A64 1.87950 -0.00002 0.00003 -0.00012 -0.00009 1.87942 A65 1.90276 -0.00001 -0.00006 0.00001 -0.00004 1.90271 A66 2.04191 0.00015 0.00006 0.00010 0.00016 2.04207 A67 2.37085 -0.00019 0.00005 -0.00013 -0.00008 2.37077 A68 1.85523 0.00006 -0.00003 0.00003 0.00000 1.85523 A69 2.13246 0.00002 -0.00000 -0.00005 -0.00005 2.13240 A70 1.87115 -0.00008 0.00001 -0.00004 -0.00003 1.87111 A71 2.27942 0.00005 -0.00000 0.00009 0.00009 2.27951 A72 1.86929 -0.00003 0.00001 0.00001 0.00002 1.86931 A73 2.13333 -0.00000 -0.00003 -0.00008 -0.00010 2.13323 A74 2.28043 0.00003 0.00002 0.00006 0.00008 2.28051 A75 1.95031 0.00000 0.00003 -0.00000 0.00002 1.95034 A76 1.89754 -0.00002 0.00017 -0.00018 -0.00002 1.89753 A77 1.88040 0.00001 0.00002 0.00002 0.00003 1.88043 A78 1.90914 -0.00001 -0.00008 0.00014 0.00005 1.90919 A79 1.89600 -0.00000 -0.00005 0.00008 0.00002 1.89603 A80 1.93055 0.00002 -0.00007 -0.00004 -0.00012 1.93044 A81 1.87248 0.00002 -0.00004 0.00015 0.00011 1.87259 A82 1.94464 -0.00001 0.00013 -0.00009 0.00004 1.94468 A83 1.95490 -0.00001 0.00003 -0.00005 -0.00002 1.95488 A84 1.89136 -0.00000 -0.00005 -0.00001 -0.00005 1.89131 A85 1.89392 -0.00000 -0.00003 -0.00006 -0.00009 1.89383 A86 1.90464 0.00001 -0.00006 0.00006 0.00000 1.90464 A87 1.90161 -0.00001 -0.00009 -0.00003 -0.00012 1.90149 A88 1.91935 -0.00000 0.00018 -0.00003 0.00016 1.91951 A89 1.94586 0.00001 -0.00005 0.00004 -0.00001 1.94585 A90 1.90191 0.00001 -0.00008 0.00005 -0.00003 1.90188 A91 1.88775 -0.00000 0.00001 -0.00005 -0.00004 1.88771 A92 1.90662 -0.00000 0.00003 0.00002 0.00005 1.90666 A93 1.90145 0.00000 0.00001 -0.00008 -0.00007 1.90138 A94 1.95711 -0.00000 0.00004 0.00006 0.00010 1.95721 A95 1.92406 0.00001 0.00005 0.00009 0.00015 1.92421 A96 1.88433 -0.00000 -0.00000 -0.00006 -0.00006 1.88426 A97 1.89657 -0.00001 -0.00001 -0.00007 -0.00008 1.89649 A98 1.89903 -0.00000 -0.00009 0.00005 -0.00004 1.89899 A99 1.91601 -0.00001 0.00001 -0.00003 -0.00002 1.91599 A100 2.17308 0.00001 -0.00000 0.00005 0.00005 2.17313 A101 2.19361 -0.00000 -0.00001 -0.00001 -0.00001 2.19359 A102 2.11427 -0.00002 -0.00001 -0.00012 -0.00013 2.11414 A103 1.88325 0.00000 -0.00004 0.00005 0.00001 1.88326 A104 2.28565 0.00002 0.00004 0.00007 0.00012 2.28576 A105 1.86408 0.00001 -0.00001 0.00002 0.00000 1.86408 A106 2.12782 -0.00002 -0.00004 -0.00008 -0.00012 2.12770 A107 2.29125 0.00002 0.00005 0.00006 0.00011 2.29137 A108 1.90855 0.00001 -0.00002 0.00014 0.00011 1.90866 A109 1.88476 -0.00001 -0.00006 0.00003 -0.00003 1.88473 A110 1.88432 0.00001 0.00013 -0.00009 0.00004 1.88436 A111 1.92446 0.00001 0.00000 0.00001 0.00002 1.92448 A112 1.92255 -0.00002 -0.00011 0.00001 -0.00010 1.92244 A113 1.93818 0.00001 0.00006 -0.00009 -0.00003 1.93815 A114 1.88376 -0.00000 -0.00006 -0.00000 -0.00006 1.88370 A115 1.94207 -0.00001 -0.00001 0.00000 -0.00001 1.94206 A116 1.94541 0.00001 0.00012 0.00001 0.00013 1.94553 A117 1.89158 0.00001 0.00002 0.00002 0.00004 1.89162 A118 1.88904 -0.00001 -0.00003 -0.00009 -0.00011 1.88893 A119 1.91028 0.00000 -0.00004 0.00006 0.00001 1.91029 A120 1.89742 0.00001 0.00004 0.00003 0.00007 1.89749 A121 1.93252 -0.00000 0.00005 -0.00003 0.00002 1.93254 A122 1.94717 -0.00000 0.00002 0.00003 0.00006 1.94723 A123 1.89819 -0.00000 -0.00002 -0.00000 -0.00002 1.89817 A124 1.88507 -0.00000 -0.00005 -0.00002 -0.00007 1.88500 A125 1.90226 0.00000 -0.00005 -0.00000 -0.00005 1.90221 A126 1.89695 -0.00000 -0.00007 -0.00003 -0.00010 1.89686 A127 1.93966 0.00002 -0.00000 0.00005 0.00005 1.93970 A128 1.92809 -0.00000 -0.00001 0.00010 0.00009 1.92818 A129 1.88948 -0.00001 -0.00004 -0.00003 -0.00007 1.88941 A130 1.90800 -0.00000 -0.00000 0.00000 -0.00000 1.90800 A131 1.90106 -0.00001 0.00013 -0.00010 0.00002 1.90108 A132 2.06983 0.00002 -0.00002 0.00001 -0.00000 2.06983 A133 2.16734 -0.00003 0.00004 -0.00001 0.00004 2.16738 A134 2.04419 0.00001 0.00000 -0.00002 -0.00002 2.04417 A135 2.07303 0.00000 -0.00004 0.00001 -0.00003 2.07300 A136 2.12757 -0.00001 0.00001 0.00000 0.00002 2.12759 A137 2.08258 0.00000 0.00002 -0.00001 0.00001 2.08259 A138 2.09718 -0.00000 0.00003 -0.00003 0.00001 2.09719 A139 2.09054 0.00000 -0.00003 0.00002 -0.00001 2.09053 A140 2.09546 0.00000 -0.00000 0.00001 0.00001 2.09547 A141 2.09769 0.00000 -0.00001 0.00002 0.00001 2.09770 A142 2.08640 -0.00000 0.00002 -0.00002 -0.00000 2.08640 A143 2.09908 -0.00000 -0.00001 0.00000 -0.00000 2.09908 A144 2.09504 0.00000 -0.00001 -0.00000 -0.00001 2.09503 A145 2.09583 -0.00000 0.00000 0.00000 0.00001 2.09584 A146 2.09231 0.00000 0.00001 -0.00000 0.00001 2.09232 A147 2.12177 0.00000 -0.00001 0.00001 0.00000 2.12177 A148 2.09113 -0.00000 0.00000 0.00001 0.00002 2.09115 A149 2.07027 0.00000 0.00001 -0.00002 -0.00002 2.07025 A150 3.25503 -0.00106 -0.00012 0.00004 -0.00008 3.25495 A151 3.04620 -0.00058 0.00021 -0.00035 -0.00013 3.04606 D1 -0.94824 -0.00328 0.00000 -0.00093 -0.00093 -0.94917 D2 -2.73024 -0.00220 0.00005 -0.00014 -0.00009 -2.73032 D3 2.28874 -0.00270 -0.00021 -0.00058 -0.00079 2.28795 D4 0.35989 -0.00956 0.00005 0.00073 0.00078 0.36067 D5 3.03320 -0.00689 -0.00000 0.00081 0.00080 3.03400 D6 -0.14191 -0.00080 -0.00007 -0.00071 -0.00077 -0.14268 D7 2.68894 -0.00098 -0.00009 -0.00071 -0.00080 2.68813 D8 -1.99433 0.00149 0.00004 0.00015 0.00019 -1.99415 D9 0.83651 0.00131 0.00001 0.00015 0.00016 0.83667 D10 1.11325 0.00011 0.00018 -0.00015 0.00003 1.11328 D11 -2.33909 -0.00007 0.00016 -0.00016 -0.00000 -2.33909 D12 1.71480 0.00196 0.00008 0.00007 0.00015 1.71494 D13 -1.20981 0.00180 -0.00052 0.00008 -0.00044 -1.21026 D14 -0.97229 -0.00062 0.00017 -0.00003 0.00015 -0.97214 D15 2.38628 -0.00078 -0.00042 -0.00002 -0.00044 2.38584 D16 0.75736 -0.00679 -0.00015 -0.00034 -0.00049 0.75687 D17 -0.54106 -0.00020 0.00029 -0.00045 -0.00016 -0.54122 D18 1.47613 -0.00010 0.00042 -0.00063 -0.00021 1.47592 D19 -2.66539 -0.00009 0.00030 -0.00047 -0.00017 -2.66556 D20 2.36106 -0.00014 -0.00003 -0.00026 -0.00029 2.36076 D21 -1.90493 -0.00005 0.00010 -0.00045 -0.00035 -1.90529 D22 0.23672 -0.00003 -0.00002 -0.00029 -0.00031 0.23642 D23 -0.47216 0.00001 -0.00039 0.00037 -0.00002 -0.47218 D24 2.87896 0.00008 -0.00042 0.00043 0.00001 2.87897 D25 2.87529 -0.00005 -0.00012 0.00020 0.00008 2.87538 D26 -0.05677 0.00003 -0.00015 0.00025 0.00011 -0.05667 D27 0.22685 -0.00006 0.00052 -0.00021 0.00032 0.22717 D28 -2.89849 -0.00008 0.00024 -0.00034 -0.00009 -2.89858 D29 -3.12689 0.00002 0.00023 -0.00004 0.00019 -3.12670 D30 0.03096 0.00000 -0.00005 -0.00017 -0.00022 0.03073 D31 -2.78324 0.00019 0.00033 -0.00024 0.00008 -2.78316 D32 0.06131 -0.00005 0.00029 -0.00025 0.00004 0.06136 D33 0.54658 0.00014 0.00009 -0.00020 -0.00011 0.54647 D34 -2.89205 -0.00009 0.00005 -0.00020 -0.00015 -2.89220 D35 -0.04341 0.00005 -0.00033 0.00015 -0.00018 -0.04359 D36 3.11587 0.00000 -0.00031 0.00019 -0.00012 3.11575 D37 2.92815 0.00006 -0.00009 0.00004 -0.00005 2.92810 D38 -0.19576 0.00001 -0.00008 0.00009 0.00001 -0.19575 D39 0.10941 0.00001 0.00037 0.00015 0.00052 0.10993 D40 -2.05103 0.00003 0.00051 0.00035 0.00085 -2.05018 D41 2.15448 0.00001 0.00041 0.00025 0.00066 2.15515 D42 -2.82577 -0.00001 0.00009 0.00024 0.00033 -2.82544 D43 1.29698 0.00001 0.00023 0.00044 0.00066 1.29764 D44 -0.78069 -0.00001 0.00013 0.00035 0.00047 -0.78022 D45 0.72106 -0.00002 0.00018 0.00026 0.00045 0.72150 D46 -1.32732 -0.00006 0.00025 0.00017 0.00042 -1.32691 D47 2.83649 -0.00008 0.00027 0.00024 0.00051 2.83699 D48 -2.46456 0.00020 -0.00009 0.00078 0.00069 -2.46387 D49 1.77024 0.00015 -0.00002 0.00068 0.00066 1.77090 D50 -0.34913 0.00013 0.00000 0.00075 0.00075 -0.34838 D51 0.16602 0.00028 -0.00033 -0.00008 -0.00041 0.16561 D52 -3.13247 0.00036 0.00010 -0.00011 -0.00001 -3.13248 D53 -2.93865 0.00010 -0.00011 -0.00051 -0.00062 -2.93927 D54 0.04604 0.00018 0.00033 -0.00054 -0.00021 0.04582 D55 0.02407 -0.00018 -0.00021 0.00021 0.00001 0.02408 D56 -3.13506 -0.00031 -0.00012 0.00027 0.00015 -3.13491 D57 3.12613 0.00001 -0.00045 0.00067 0.00022 3.12635 D58 -0.03300 -0.00012 -0.00037 0.00073 0.00036 -0.03264 D59 2.89855 -0.00001 0.00039 0.00015 0.00055 2.89910 D60 -0.04182 -0.00017 -0.00017 0.00016 -0.00001 -0.04184 D61 -0.24668 0.00006 0.00028 0.00076 0.00103 -0.24565 D62 3.09613 -0.00009 -0.00029 0.00076 0.00047 3.09660 D63 0.02215 0.00009 -0.00005 0.00029 0.00024 0.02239 D64 -3.13521 0.00003 0.00025 -0.00020 0.00005 -3.13517 D65 -3.11613 0.00003 0.00005 -0.00026 -0.00020 -3.11633 D66 0.00970 -0.00003 0.00035 -0.00075 -0.00040 0.00930 D67 -0.07687 -0.00003 -0.00036 -0.00098 -0.00134 -0.07821 D68 2.03200 -0.00006 -0.00034 -0.00093 -0.00127 2.03073 D69 -2.15831 -0.00004 -0.00032 -0.00108 -0.00140 -2.15971 D70 3.06071 0.00004 -0.00049 -0.00031 -0.00080 3.05990 D71 -1.11361 0.00002 -0.00047 -0.00027 -0.00074 -1.11435 D72 0.97926 0.00004 -0.00045 -0.00041 -0.00087 0.97839 D73 0.10491 0.00003 -0.00027 -0.00038 -0.00065 0.10426 D74 2.12323 -0.00006 -0.00013 -0.00057 -0.00070 2.12253 D75 -2.03429 -0.00003 -0.00021 -0.00056 -0.00077 -2.03505 D76 -2.99595 0.00004 -0.00087 0.00012 -0.00074 -2.99670 D77 -0.97764 -0.00005 -0.00073 -0.00007 -0.00080 -0.97844 D78 1.14803 -0.00002 -0.00080 -0.00006 -0.00086 1.14717 D79 -3.11641 0.00002 -0.00024 -0.00023 -0.00047 -3.11689 D80 -0.00668 0.00001 -0.00032 0.00018 -0.00014 -0.00681 D81 -0.01036 0.00001 0.00028 -0.00067 -0.00039 -0.01075 D82 3.09938 -0.00000 0.00020 -0.00025 -0.00005 3.09933 D83 -0.03237 -0.00001 0.00021 -0.00006 0.00015 -0.03222 D84 3.11453 -0.00002 0.00048 -0.00029 0.00018 3.11472 D85 -3.14058 -0.00000 -0.00027 0.00035 0.00007 -3.14050 D86 0.00633 -0.00001 -0.00001 0.00011 0.00011 0.00644 D87 0.01034 -0.00000 -0.00045 0.00096 0.00051 0.01085 D88 -3.09894 0.00001 -0.00037 0.00054 0.00017 -3.09876 D89 3.08224 -0.00001 -0.00039 0.00009 -0.00030 3.08194 D90 -0.02703 -0.00000 -0.00031 -0.00033 -0.00064 -0.02767 D91 -0.00614 -0.00000 0.00043 -0.00087 -0.00044 -0.00658 D92 3.12792 -0.00000 0.00023 -0.00059 -0.00036 3.12756 D93 -3.08094 0.00001 0.00039 -0.00004 0.00034 -3.08060 D94 0.05312 0.00001 0.00018 0.00023 0.00041 0.05354 D95 0.10332 0.00001 0.00068 0.00128 0.00196 0.10527 D96 2.19769 0.00002 0.00064 0.00138 0.00202 2.19971 D97 -1.98849 0.00003 0.00075 0.00124 0.00199 -1.98649 D98 -3.11861 0.00000 0.00075 0.00028 0.00102 -3.11758 D99 -1.02423 0.00001 0.00070 0.00039 0.00109 -1.02314 D100 1.07278 0.00002 0.00082 0.00024 0.00106 1.07383 D101 1.14124 -0.00008 0.00067 -0.00094 -0.00026 1.14098 D102 -1.93353 -0.00009 0.00015 -0.00068 -0.00053 -1.93406 D103 -0.93611 0.00010 0.00054 -0.00079 -0.00025 -0.93636 D104 2.27230 0.00009 0.00001 -0.00053 -0.00052 2.27178 D105 -3.01399 -0.00002 0.00048 -0.00063 -0.00015 -3.01414 D106 0.19443 -0.00002 -0.00005 -0.00037 -0.00042 0.19401 D107 0.00743 -0.00004 0.00023 0.00001 0.00024 0.00767 D108 3.12927 0.00002 0.00021 -0.00004 0.00017 3.12944 D109 -3.11604 -0.00006 -0.00009 -0.00013 -0.00022 -3.11625 D110 0.00581 -0.00000 -0.00011 -0.00018 -0.00028 0.00552 D111 3.10186 0.00003 0.00034 0.00067 0.00101 3.10287 D112 -1.08464 0.00002 0.00032 0.00053 0.00085 -1.08379 D113 1.04330 0.00003 0.00028 0.00066 0.00095 1.04424 D114 -1.04125 -0.00000 0.00028 0.00050 0.00078 -1.04047 D115 1.05542 -0.00001 0.00026 0.00037 0.00063 1.05605 D116 -3.09982 -0.00001 0.00023 0.00050 0.00072 -3.09910 D117 1.05390 -0.00000 0.00033 0.00045 0.00078 1.05468 D118 -3.13261 -0.00001 0.00031 0.00032 0.00063 -3.13198 D119 -1.00467 -0.00001 0.00028 0.00045 0.00073 -1.00394 D120 -3.03972 -0.00003 0.00161 -0.00057 0.00104 -3.03869 D121 -0.97090 -0.00003 0.00162 -0.00055 0.00107 -0.96983 D122 1.14591 -0.00003 0.00161 -0.00061 0.00101 1.14692 D123 1.09392 0.00001 0.00158 -0.00031 0.00127 1.09519 D124 -3.12044 0.00001 0.00160 -0.00030 0.00130 -3.11913 D125 -1.00363 0.00001 0.00159 -0.00035 0.00124 -1.00239 D126 -0.98068 0.00001 0.00160 -0.00031 0.00129 -0.97939 D127 1.08815 0.00002 0.00162 -0.00029 0.00132 1.08947 D128 -3.07823 0.00001 0.00161 -0.00035 0.00126 -3.07697 D129 -3.00391 0.00001 0.00109 -0.00058 0.00050 -3.00341 D130 -0.92650 0.00000 0.00116 -0.00064 0.00053 -0.92598 D131 1.20442 0.00001 0.00106 -0.00052 0.00055 1.20497 D132 -0.92235 -0.00001 0.00120 -0.00062 0.00057 -0.92178 D133 1.15505 -0.00001 0.00127 -0.00068 0.00060 1.15565 D134 -2.99721 -0.00000 0.00117 -0.00056 0.00062 -2.99659 D135 1.19829 -0.00001 0.00108 -0.00069 0.00038 1.19867 D136 -3.00749 -0.00001 0.00115 -0.00075 0.00041 -3.00708 D137 -0.87656 -0.00000 0.00105 -0.00063 0.00042 -0.87614 D138 0.00648 0.00001 0.00025 -0.00061 -0.00036 0.00612 D139 -3.11753 0.00008 -0.00008 -0.00006 -0.00014 -3.11767 D140 3.12853 -0.00013 0.00034 -0.00055 -0.00020 3.12832 D141 0.00451 -0.00006 0.00001 0.00000 0.00001 0.00453 D142 -3.03746 -0.00001 0.00032 0.00001 0.00033 -3.03713 D143 -0.96992 -0.00001 0.00032 0.00004 0.00036 -0.96956 D144 1.16918 -0.00002 0.00036 0.00002 0.00038 1.16956 D145 1.14361 0.00002 0.00015 0.00015 0.00030 1.14391 D146 -3.07203 0.00002 0.00015 0.00018 0.00033 -3.07170 D147 -0.93293 0.00001 0.00019 0.00016 0.00035 -0.93258 D148 -0.96527 0.00000 0.00032 0.00008 0.00040 -0.96487 D149 1.10227 0.00000 0.00032 0.00011 0.00043 1.10270 D150 -3.04181 -0.00000 0.00036 0.00008 0.00045 -3.04136 D151 3.11489 0.00001 0.00015 -0.00006 0.00010 3.11499 D152 -1.08480 0.00001 0.00011 -0.00003 0.00007 -1.08472 D153 1.03272 0.00001 0.00023 0.00000 0.00023 1.03296 D154 -1.03426 -0.00001 0.00024 -0.00009 0.00015 -1.03412 D155 1.04923 -0.00001 0.00019 -0.00007 0.00012 1.04936 D156 -3.11643 -0.00000 0.00032 -0.00004 0.00028 -3.11615 D157 1.05347 -0.00000 0.00007 0.00006 0.00014 1.05361 D158 3.13697 -0.00000 0.00003 0.00008 0.00011 3.13708 D159 -1.02869 0.00000 0.00015 0.00012 0.00027 -1.02842 D160 3.11655 0.00001 0.00018 0.00074 0.00091 3.11746 D161 -1.08186 0.00001 0.00020 0.00065 0.00085 -1.08101 D162 1.03685 0.00001 0.00015 0.00082 0.00097 1.03782 D163 1.00084 0.00000 0.00017 0.00069 0.00085 1.00169 D164 3.08562 0.00000 0.00019 0.00060 0.00079 3.08641 D165 -1.07886 0.00001 0.00014 0.00077 0.00091 -1.07794 D166 -1.09478 0.00000 0.00035 0.00050 0.00085 -1.09394 D167 0.99000 -0.00000 0.00038 0.00041 0.00078 0.99078 D168 3.10871 0.00000 0.00032 0.00058 0.00091 3.10961 D169 -0.00010 0.00001 -0.00026 0.00046 0.00020 0.00010 D170 -3.13319 0.00001 -0.00003 0.00015 0.00012 -3.13306 D171 -3.13567 -0.00000 0.00004 0.00019 0.00024 -3.13543 D172 0.01443 -0.00000 0.00027 -0.00011 0.00016 0.01459 D173 3.12886 -0.00000 -0.00043 0.00014 -0.00030 3.12856 D174 -1.08102 -0.00000 -0.00045 0.00016 -0.00030 -1.08131 D175 1.05671 0.00000 -0.00043 0.00024 -0.00019 1.05652 D176 1.05903 -0.00000 -0.00035 0.00001 -0.00034 1.05869 D177 3.13233 -0.00000 -0.00037 0.00004 -0.00033 3.13200 D178 -1.01312 0.00001 -0.00035 0.00012 -0.00023 -1.01335 D179 -1.08618 -0.00000 -0.00036 0.00012 -0.00024 -1.08642 D180 0.98713 -0.00000 -0.00038 0.00014 -0.00024 0.98689 D181 3.12486 0.00001 -0.00036 0.00022 -0.00014 3.12472 D182 -3.12346 -0.00000 -0.00033 0.00007 -0.00026 -3.12372 D183 -1.03920 -0.00000 -0.00030 0.00006 -0.00023 -1.03943 D184 1.08276 -0.00000 -0.00030 0.00006 -0.00025 1.08251 D185 -1.03913 0.00001 -0.00039 0.00026 -0.00013 -1.03926 D186 1.04513 0.00001 -0.00036 0.00025 -0.00010 1.04503 D187 -3.11610 0.00000 -0.00037 0.00025 -0.00012 -3.11621 D188 1.09691 -0.00001 -0.00048 0.00021 -0.00027 1.09663 D189 -3.10202 -0.00001 -0.00045 0.00021 -0.00025 -3.10227 D190 -0.98006 -0.00001 -0.00046 0.00020 -0.00026 -0.98032 D191 -3.12354 0.00000 0.00024 0.00033 0.00057 -3.12297 D192 -1.04598 0.00000 0.00014 0.00031 0.00045 -1.04554 D193 1.06631 0.00001 0.00029 0.00028 0.00057 1.06688 D194 1.07669 0.00000 0.00025 0.00021 0.00046 1.07715 D195 -3.12894 0.00000 0.00015 0.00019 0.00034 -3.12859 D196 -1.01664 0.00001 0.00031 0.00016 0.00047 -1.01617 D197 -1.06045 -0.00000 0.00028 0.00025 0.00053 -1.05992 D198 1.01711 -0.00000 0.00018 0.00023 0.00042 1.01752 D199 3.12940 0.00000 0.00033 0.00020 0.00054 3.12994 D200 0.04481 0.00000 -0.00042 0.00017 -0.00025 0.04456 D201 -3.09114 0.00000 -0.00035 0.00013 -0.00022 -3.09135 D202 3.12430 0.00000 0.00007 -0.00007 0.00000 3.12430 D203 -0.01165 0.00000 0.00014 -0.00011 0.00004 -0.01161 D204 3.08723 -0.00000 0.00039 -0.00016 0.00023 3.08746 D205 -0.04838 -0.00000 0.00045 -0.00017 0.00028 -0.04810 D206 0.01156 -0.00000 -0.00013 0.00009 -0.00004 0.01152 D207 -3.12406 -0.00000 -0.00006 0.00008 0.00002 -3.12404 D208 -3.14006 -0.00000 -0.00007 0.00002 -0.00005 -3.14012 D209 0.00378 -0.00000 -0.00008 0.00004 -0.00004 0.00375 D210 0.00720 -0.00000 0.00000 -0.00002 -0.00002 0.00718 D211 -3.13214 0.00000 -0.00001 0.00001 -0.00000 -3.13214 D212 -3.14051 0.00000 0.00006 0.00002 0.00008 -3.14044 D213 0.00459 -0.00000 -0.00000 0.00004 0.00003 0.00462 D214 0.00333 0.00000 0.00005 0.00004 0.00009 0.00342 D215 -3.13476 0.00000 -0.00001 0.00006 0.00005 -3.13470 D216 3.13454 0.00000 0.00003 -0.00004 -0.00001 3.13453 D217 -0.00465 0.00000 0.00001 -0.00005 -0.00004 -0.00469 D218 -0.00355 -0.00000 -0.00003 -0.00002 -0.00005 -0.00360 D219 3.14045 -0.00000 -0.00005 -0.00003 -0.00008 3.14037 D220 -0.00367 0.00000 0.00006 -0.00002 0.00004 -0.00363 D221 3.13201 0.00000 -0.00001 -0.00001 -0.00002 3.13200 D222 3.14032 0.00000 0.00004 -0.00003 0.00001 3.14034 D223 -0.00718 0.00000 -0.00003 -0.00001 -0.00004 -0.00722 Item Value Threshold Converged? Maximum Force 0.009558 0.000450 NO RMS Force 0.000838 0.000300 NO Maximum Displacement 0.005188 0.001800 NO RMS Displacement 0.001104 0.001200 YES Predicted change in Energy=-6.589440D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.777586 -0.648344 0.113288 2 16 0 -1.706110 0.602884 -1.539069 3 16 0 -4.461950 -0.278090 0.014466 4 16 0 -3.687499 0.971522 1.440433 5 16 0 -1.898829 0.071347 1.922759 6 7 0 1.739695 -0.295278 1.160952 7 7 0 0.781060 -1.680693 2.553370 8 7 0 1.615805 -0.657497 -1.322229 9 7 0 0.278257 -2.035287 -2.356912 10 7 0 1.383826 1.694750 -0.426120 11 7 0 0.135764 3.473489 -0.143866 12 5 0 2.138813 0.318832 -0.218715 13 6 0 0.616626 -1.056047 1.348915 14 6 0 2.563102 -0.390474 2.277423 15 1 0 3.504007 0.146199 2.346857 16 6 0 1.968116 -1.245449 3.147788 17 1 0 2.285760 -1.595355 4.123417 18 6 0 0.017437 -2.839188 3.126966 19 6 0 -0.960740 -3.407050 2.093798 20 1 0 -1.462995 -4.274601 2.549870 21 1 0 -1.721982 -2.677930 1.784215 22 1 0 -0.407045 -3.751407 1.204201 23 6 0 -0.702640 -2.400719 4.411092 24 1 0 -1.170247 -3.282530 4.877446 25 1 0 0.016543 -1.974705 5.130476 26 1 0 -1.479173 -1.654829 4.191699 27 6 0 1.034371 -3.952550 3.462500 28 1 0 0.476316 -4.857042 3.748890 29 1 0 1.657630 -4.185622 2.584157 30 1 0 1.688575 -3.682795 4.304889 31 6 0 0.392177 -1.254819 -1.246324 32 6 0 2.241898 -1.018243 -2.508965 33 1 0 3.223944 -0.643967 -2.781585 34 6 0 1.413153 -1.881346 -3.154754 35 1 0 1.534244 -2.406908 -4.095601 36 6 0 -0.836850 -2.950581 -2.754563 37 6 0 -1.914293 -3.038349 -1.668056 38 1 0 -2.637547 -3.806656 -1.985345 39 1 0 -1.486503 -3.343172 -0.701832 40 1 0 -2.449050 -2.087390 -1.540949 41 6 0 -1.466092 -2.425583 -4.056589 42 1 0 -2.269684 -3.111865 -4.367576 43 1 0 -1.894556 -1.424257 -3.890571 44 1 0 -0.725127 -2.373177 -4.870515 45 6 0 -0.238396 -4.354138 -2.968985 46 1 0 -1.047515 -5.050220 -3.238616 47 1 0 0.505805 -4.368331 -3.779823 48 1 0 0.239539 -4.710950 -2.041635 49 6 0 0.611166 2.359528 0.436701 50 1 0 0.383154 2.023456 1.443161 51 6 0 1.393331 2.404585 -1.612674 52 1 0 1.959264 2.054742 -2.472354 53 6 0 0.617070 3.514806 -1.443762 54 1 0 0.360226 4.318642 -2.124783 55 6 0 -0.822072 4.470156 0.434535 56 6 0 -1.096456 4.119380 1.899341 57 1 0 -1.789596 4.871435 2.303400 58 1 0 -1.567638 3.127538 1.991401 59 1 0 -0.172565 4.144036 2.499999 60 6 0 -0.178371 5.861600 0.332081 61 1 0 -0.864776 6.601408 0.770790 62 1 0 0.774431 5.891837 0.883573 63 1 0 0.004852 6.146675 -0.715551 64 6 0 -2.125290 4.403188 -0.379277 65 1 0 -2.831550 5.145343 0.024146 66 1 0 -1.943952 4.640263 -1.440184 67 1 0 -2.572523 3.398418 -0.308963 68 6 0 3.745504 0.518955 -0.314359 69 6 0 4.571463 -0.627902 -0.309147 70 1 0 4.099538 -1.619018 -0.283464 71 6 0 5.966147 -0.533996 -0.328955 72 1 0 6.578033 -1.440526 -0.325688 73 6 0 6.579487 0.728050 -0.350301 74 1 0 7.669740 0.809307 -0.366958 75 6 0 5.786658 1.880263 -0.345895 76 1 0 6.256273 2.867982 -0.355725 77 6 0 4.386868 1.771371 -0.325959 78 1 0 3.789272 2.689495 -0.313689 79 16 0 -3.767854 0.543392 -1.733057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0861935 0.0720436 0.0621473 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7407.4953182824 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187236 LenP2D= 359348. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.46D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000112 0.000101 0.000045 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73507500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3546 2. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 4878 319. Error on total polarization charges = 0.02438 SCF Done: E(RMN15L) = -4904.30946653 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187236 LenP2D= 359348. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000192085 0.000727233 -0.000703609 2 16 -0.002000752 0.000451170 -0.000470590 3 16 -0.000737299 0.000870601 -0.002827837 4 16 0.001068214 -0.000906876 -0.000061365 5 16 0.000080963 -0.000008331 0.001424422 6 7 0.000009014 -0.000012690 -0.000019380 7 7 -0.000038592 -0.000031928 0.000048078 8 7 -0.000068138 -0.000058970 0.000018780 9 7 0.000030443 0.000002551 0.000009176 10 7 0.000066124 0.000005042 0.000023292 11 7 -0.000034488 -0.000001926 0.000000862 12 5 -0.000018963 0.000001603 0.000001374 13 6 0.000524297 -0.000071714 0.000006609 14 6 -0.000032699 -0.000006032 0.000048600 15 1 0.000016451 0.000039680 -0.000036673 16 6 0.000042504 -0.000015119 -0.000057263 17 1 -0.000015326 0.000034039 0.000036441 18 6 0.000012917 -0.000002673 -0.000029892 19 6 -0.000009344 0.000048119 -0.000040611 20 1 -0.000020148 -0.000018344 0.000054877 21 1 -0.000031492 -0.000022926 -0.000034050 22 1 0.000062019 -0.000004022 0.000002466 23 6 0.000034516 -0.000019719 0.000014366 24 1 -0.000012029 -0.000015372 0.000039486 25 1 -0.000000028 0.000052308 -0.000005476 26 1 -0.000026401 -0.000026057 -0.000040413 27 6 -0.000021762 -0.000007497 -0.000038032 28 1 -0.000014525 -0.000015958 0.000051285 29 1 0.000049201 -0.000010030 -0.000000678 30 1 -0.000010283 0.000044198 0.000003681 31 6 -0.000019572 -0.000169086 0.000144485 32 6 -0.000002737 -0.000026846 -0.000024526 33 1 0.000026686 0.000045246 -0.000016467 34 6 -0.000039457 0.000029744 -0.000011744 35 1 0.000046576 -0.000026647 0.000013728 36 6 -0.000023440 0.000031665 -0.000032302 37 6 0.000046574 0.000003268 -0.000026331 38 1 0.000000001 -0.000045233 0.000034320 39 1 -0.000001962 0.000045896 0.000023218 40 1 -0.000034597 -0.000007131 -0.000052598 41 6 -0.000038794 0.000052827 0.000012886 42 1 -0.000000950 -0.000040755 0.000025284 43 1 -0.000030072 0.000010289 -0.000033955 44 1 0.000046961 0.000002246 -0.000017708 45 6 -0.000012415 0.000014164 -0.000019884 46 1 -0.000001839 -0.000055726 0.000041587 47 1 0.000035465 -0.000000219 -0.000011331 48 1 -0.000015797 0.000035602 0.000033584 49 6 0.000005569 0.000015662 -0.000033488 50 1 -0.000047532 0.000027833 0.000034988 51 6 -0.000074819 0.000011585 -0.000016685 52 1 0.000060149 -0.000005991 0.000004123 53 6 0.000026798 0.000019340 0.000049534 54 1 -0.000003014 -0.000021884 -0.000055095 55 6 0.000009656 -0.000007340 -0.000008240 56 6 0.000046718 -0.000008902 -0.000001445 57 1 -0.000051115 -0.000010580 -0.000025015 58 1 -0.000005614 -0.000027320 0.000043639 59 1 0.000010972 0.000047089 0.000002432 60 6 0.000002235 -0.000022425 0.000043325 61 1 -0.000045003 -0.000006277 -0.000018205 62 1 0.000007444 0.000046803 0.000006599 63 1 0.000031367 -0.000021930 -0.000029235 64 6 -0.000001548 0.000031571 0.000026652 65 1 -0.000053462 -0.000013078 -0.000027167 66 1 0.000038098 -0.000026256 -0.000022334 67 1 -0.000000524 -0.000009878 0.000021513 68 6 0.000009847 0.000003121 -0.000002020 69 6 -0.000007998 0.000016017 -0.000038448 70 1 0.000002859 -0.000029432 0.000052236 71 6 -0.000029233 -0.000022938 -0.000017325 72 1 0.000032129 0.000013490 0.000041553 73 6 -0.000026451 -0.000020462 -0.000015151 74 1 0.000034670 0.000046308 -0.000011137 75 6 0.000004293 -0.000014551 0.000035509 76 1 -0.000002631 0.000028321 -0.000052080 77 6 0.000019010 0.000005950 0.000031183 78 1 -0.000034224 -0.000018769 -0.000043988 79 16 0.000964247 -0.000944744 0.002523599 ------------------------------------------------------------------- Cartesian Forces: Max 0.002827837 RMS 0.000340662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009449725 RMS 0.000824052 Search for a local minimum. Step number 31 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 18 20 21 22 23 24 25 26 27 28 29 30 31 DE= -6.54D-07 DEPred=-6.59D-07 R= 9.92D-01 Trust test= 9.92D-01 RLast= 8.77D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 1 1 1 1 -1 1 1 0 1 -1 1 0 -1 1 -1 0 0 ITU= 0 -1 1 -1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00256 0.00320 0.00333 0.00352 0.00386 Eigenvalues --- 0.00425 0.00441 0.00500 0.00537 0.00580 Eigenvalues --- 0.00669 0.00840 0.00893 0.01072 0.01219 Eigenvalues --- 0.01276 0.01368 0.01487 0.01581 0.01732 Eigenvalues --- 0.01801 0.01939 0.02023 0.02118 0.02172 Eigenvalues --- 0.02219 0.02247 0.02271 0.02286 0.02315 Eigenvalues --- 0.02330 0.02349 0.02474 0.02480 0.02518 Eigenvalues --- 0.02541 0.02589 0.02594 0.02620 0.02629 Eigenvalues --- 0.03188 0.03318 0.03807 0.04068 0.04554 Eigenvalues --- 0.04662 0.04894 0.05036 0.05339 0.05362 Eigenvalues --- 0.05407 0.05467 0.05491 0.05511 0.05524 Eigenvalues --- 0.05562 0.05580 0.05613 0.05648 0.05712 Eigenvalues --- 0.05717 0.05773 0.05783 0.05812 0.05848 Eigenvalues --- 0.05857 0.05873 0.05949 0.05986 0.06054 Eigenvalues --- 0.06094 0.06150 0.06401 0.06702 0.07212 Eigenvalues --- 0.08317 0.08835 0.10705 0.11388 0.13108 Eigenvalues --- 0.13626 0.14014 0.14660 0.15139 0.15198 Eigenvalues --- 0.15494 0.15582 0.15799 0.15820 0.15913 Eigenvalues --- 0.15942 0.15974 0.15982 0.15991 0.15994 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16011 0.16018 Eigenvalues --- 0.16033 0.16048 0.16055 0.16076 0.16090 Eigenvalues --- 0.16190 0.16233 0.16249 0.16421 0.16540 Eigenvalues --- 0.16879 0.16980 0.17612 0.18460 0.18716 Eigenvalues --- 0.19803 0.21409 0.21905 0.22004 0.22023 Eigenvalues --- 0.22710 0.22932 0.22993 0.23444 0.23526 Eigenvalues --- 0.23637 0.24223 0.24380 0.24671 0.25084 Eigenvalues --- 0.25794 0.26327 0.26457 0.27646 0.28768 Eigenvalues --- 0.29119 0.29241 0.29330 0.29496 0.29755 Eigenvalues --- 0.29915 0.30046 0.30135 0.30195 0.31107 Eigenvalues --- 0.31530 0.32069 0.32343 0.33053 0.33264 Eigenvalues --- 0.34878 0.37407 0.40223 0.41412 0.42180 Eigenvalues --- 0.42782 0.44304 0.44418 0.46649 0.46779 Eigenvalues --- 0.47043 0.48004 0.48244 0.48499 0.49315 Eigenvalues --- 0.49771 0.50799 0.50993 0.51079 0.51109 Eigenvalues --- 0.51269 0.51301 0.51320 0.51327 0.51336 Eigenvalues --- 0.51343 0.51350 0.51359 0.51383 0.51387 Eigenvalues --- 0.51388 0.51401 0.51422 0.51430 0.51446 Eigenvalues --- 0.51465 0.51482 0.51516 0.51530 0.51567 Eigenvalues --- 0.51656 0.51717 0.51897 0.53561 0.54077 Eigenvalues --- 0.54601 0.56108 0.56533 0.57229 0.57599 Eigenvalues --- 0.57603 0.57632 0.57642 0.57669 0.57691 Eigenvalues --- 0.57702 0.57729 0.57740 0.57810 0.57863 Eigenvalues --- 0.58365 0.65098 0.90442 1.40698 5.37963 Eigenvalues --- 1328.21521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 RFO step: Lambda=-7.53627109D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17678 0.19162 -0.35440 -0.11511 0.11342 RFO-DIIS coefs: -0.00111 -0.00546 -0.00574 Iteration 1 RMS(Cart)= 0.00077807 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29180 -0.00129 -0.00022 -0.00008 -0.00029 4.29151 R2 4.24635 -0.00045 0.00036 -0.00006 0.00030 4.24665 R3 3.60379 -0.00016 0.00007 -0.00009 -0.00002 3.60377 R4 3.57788 -0.00005 -0.00002 -0.00025 -0.00027 3.57761 R5 3.91495 0.00040 -0.00007 0.00010 0.00003 3.91499 R6 3.87034 -0.00202 -0.00006 0.00002 -0.00003 3.87030 R7 3.89224 0.00111 0.00004 0.00005 0.00009 3.89232 R8 2.95179 0.00028 0.00001 0.00001 0.00003 2.95182 R9 2.58788 0.00023 -0.00001 0.00003 0.00002 2.58790 R10 2.62772 0.00005 -0.00001 0.00004 0.00003 2.62775 R11 2.58273 -0.00005 -0.00005 -0.00002 -0.00007 2.58266 R12 2.64012 0.00006 0.00002 0.00004 0.00006 2.64019 R13 2.83726 -0.00003 -0.00001 -0.00000 -0.00001 2.83725 R14 2.95457 -0.00014 -0.00003 0.00001 -0.00001 2.95455 R15 2.57712 -0.00027 0.00000 -0.00003 -0.00003 2.57708 R16 2.62561 0.00002 0.00001 0.00002 0.00002 2.62564 R17 2.57413 -0.00006 -0.00001 -0.00003 -0.00004 2.57409 R18 2.63767 0.00003 -0.00000 0.00004 0.00004 2.63770 R19 2.82787 -0.00004 -0.00002 -0.00000 -0.00002 2.82786 R20 2.99160 -0.00002 0.00003 -0.00005 -0.00001 2.99159 R21 2.52361 0.00004 0.00004 0.00004 0.00007 2.52369 R22 2.61293 0.00000 -0.00001 0.00001 0.00001 2.61294 R23 2.53813 0.00001 0.00000 0.00002 0.00003 2.53816 R24 2.62059 0.00003 -0.00000 0.00002 0.00002 2.62061 R25 2.83166 -0.00000 0.00003 -0.00001 0.00003 2.83168 R26 3.06500 0.00001 0.00006 -0.00002 0.00004 3.06504 R27 2.05115 0.00006 -0.00001 0.00000 -0.00001 2.05115 R28 2.56511 0.00006 0.00001 -0.00001 -0.00000 2.56510 R29 2.04857 0.00005 -0.00002 0.00000 -0.00001 2.04856 R30 2.89488 -0.00001 0.00001 -0.00003 -0.00003 2.89486 R31 2.90290 0.00001 -0.00001 -0.00001 -0.00002 2.90288 R32 2.91919 0.00002 -0.00002 -0.00000 -0.00002 2.91917 R33 2.08119 0.00006 0.00000 0.00003 0.00003 2.08123 R34 2.07607 0.00005 0.00001 0.00001 0.00001 2.07609 R35 2.08431 0.00006 0.00005 0.00002 0.00007 2.08438 R36 2.08190 0.00004 0.00003 0.00000 0.00003 2.08193 R37 2.08404 0.00005 -0.00000 0.00001 0.00001 2.08405 R38 2.07654 0.00006 0.00004 0.00002 0.00005 2.07659 R39 2.08003 0.00006 -0.00001 0.00002 0.00001 2.08004 R40 2.08235 0.00005 0.00001 0.00001 0.00001 2.08237 R41 2.07902 0.00005 0.00004 0.00001 0.00005 2.07907 R42 2.05174 0.00005 -0.00001 0.00000 -0.00001 2.05173 R43 2.56948 0.00004 0.00001 0.00001 0.00002 2.56950 R44 2.04935 0.00005 -0.00002 0.00001 -0.00002 2.04933 R45 2.89633 -0.00001 0.00001 -0.00004 -0.00003 2.89630 R46 2.90725 -0.00002 0.00002 -0.00007 -0.00005 2.90720 R47 2.91171 0.00004 -0.00006 0.00007 0.00001 2.91172 R48 2.08219 0.00006 0.00001 0.00003 0.00004 2.08223 R49 2.07828 0.00005 0.00005 -0.00000 0.00005 2.07832 R50 2.07564 0.00006 0.00002 -0.00000 0.00002 2.07566 R51 2.08166 0.00005 0.00001 0.00001 0.00002 2.08169 R52 2.08196 0.00004 0.00000 0.00000 0.00000 2.08196 R53 2.08235 0.00005 0.00003 0.00000 0.00003 2.08238 R54 2.08034 0.00007 -0.00000 0.00004 0.00004 2.08037 R55 2.07998 0.00004 -0.00000 -0.00000 -0.00000 2.07998 R56 2.08360 0.00005 0.00003 0.00001 0.00004 2.08364 R57 2.05094 0.00006 -0.00002 0.00001 -0.00000 2.05093 R58 2.05426 0.00006 -0.00001 0.00001 -0.00000 2.05426 R59 2.57981 0.00001 -0.00001 -0.00001 -0.00002 2.57979 R60 2.04921 0.00006 -0.00002 0.00001 -0.00001 2.04920 R61 2.89319 0.00001 0.00000 -0.00001 -0.00001 2.89318 R62 2.90365 -0.00000 -0.00002 -0.00001 -0.00003 2.90362 R63 2.90622 0.00002 -0.00001 0.00003 0.00002 2.90624 R64 2.07809 0.00006 0.00001 0.00002 0.00003 2.07812 R65 2.08234 0.00005 0.00002 0.00001 0.00003 2.08236 R66 2.08297 0.00005 0.00002 0.00001 0.00003 2.08299 R67 2.07950 0.00005 0.00001 0.00001 0.00002 2.07952 R68 2.08118 0.00005 0.00002 0.00001 0.00002 2.08120 R69 2.08074 0.00005 0.00001 0.00001 0.00002 2.08076 R70 2.08071 0.00006 0.00002 0.00003 0.00005 2.08076 R71 2.08266 0.00005 0.00003 0.00001 0.00004 2.08270 R72 2.08258 0.00002 -0.00001 -0.00003 -0.00004 2.08254 R73 2.67082 0.00001 0.00002 -0.00000 0.00001 2.67083 R74 2.65910 0.00002 0.00000 -0.00000 -0.00000 2.65910 R75 2.07499 0.00006 -0.00000 0.00001 0.00001 2.07500 R76 2.64180 0.00001 0.00000 -0.00000 0.00000 2.64180 R77 2.06682 0.00006 -0.00001 0.00000 -0.00001 2.06681 R78 2.65195 0.00004 -0.00001 0.00003 0.00002 2.65198 R79 2.06623 0.00006 -0.00001 0.00001 0.00000 2.06624 R80 2.64304 0.00001 -0.00000 0.00001 0.00001 2.64305 R81 2.06683 0.00006 -0.00001 0.00001 0.00000 2.06683 R82 2.65348 0.00002 -0.00000 0.00002 0.00002 2.65350 R83 2.07029 0.00006 -0.00001 0.00001 -0.00000 2.07028 A1 1.77768 -0.00226 -0.00024 -0.00003 -0.00028 1.77740 A2 2.66394 0.00276 -0.00005 0.00026 0.00021 2.66415 A3 1.47727 0.00130 0.00013 0.00016 0.00029 1.47756 A4 1.48220 0.00077 0.00010 -0.00023 -0.00013 1.48207 A5 1.51588 -0.00011 -0.00009 0.00002 -0.00006 1.51582 A6 2.04787 -0.00603 0.00011 -0.00016 -0.00005 2.04782 A7 1.79750 0.00568 0.00002 -0.00006 -0.00004 1.79746 A8 1.96571 -0.00041 -0.00004 -0.00000 -0.00004 1.96567 A9 2.15218 0.00017 -0.00000 -0.00004 -0.00004 2.15214 A10 2.19542 -0.00003 -0.00001 0.00011 0.00009 2.19551 A11 1.91493 -0.00013 -0.00002 -0.00001 -0.00002 1.91491 A12 1.91218 -0.00006 0.00002 -0.00003 -0.00001 1.91217 A13 2.24996 -0.00003 -0.00011 -0.00000 -0.00011 2.24985 A14 2.10595 0.00010 0.00005 0.00011 0.00017 2.10612 A15 2.13456 -0.00021 -0.00005 -0.00004 -0.00009 2.13447 A16 2.23222 0.00016 0.00004 0.00008 0.00012 2.23234 A17 1.91573 0.00005 0.00001 -0.00004 -0.00003 1.91570 A18 1.91223 -0.00002 0.00001 -0.00006 -0.00005 1.91218 A19 2.25160 -0.00009 -0.00005 -0.00002 -0.00007 2.25153 A20 2.11935 0.00012 0.00004 0.00008 0.00012 2.11947 A21 2.24457 -0.00004 -0.00004 -0.00002 -0.00006 2.24451 A22 2.15956 0.00004 0.00004 0.00004 0.00008 2.15964 A23 1.87849 -0.00000 -0.00000 -0.00001 -0.00001 1.87848 A24 1.88288 -0.00000 0.00000 0.00001 0.00002 1.88290 A25 2.22819 -0.00001 -0.00002 -0.00003 -0.00004 2.22815 A26 2.16985 0.00002 -0.00002 0.00002 0.00001 2.16986 A27 1.86756 -0.00014 -0.00005 -0.00001 -0.00006 1.86750 A28 1.91300 0.00005 0.00008 -0.00011 -0.00003 1.91297 A29 1.93233 0.00003 -0.00009 0.00019 0.00010 1.93243 A30 1.86579 0.00014 -0.00003 0.00002 -0.00002 1.86577 A31 1.94636 -0.00003 0.00007 -0.00001 0.00006 1.94642 A32 1.93635 -0.00004 0.00003 -0.00008 -0.00005 1.93630 A33 1.97345 -0.00039 0.00001 0.00000 0.00002 1.97346 A34 2.42900 0.00025 -0.00004 -0.00002 -0.00006 2.42894 A35 1.85062 0.00010 0.00002 0.00002 0.00004 1.85066 A36 2.13037 -0.00003 -0.00007 0.00000 -0.00006 2.13031 A37 1.87380 0.00003 0.00002 -0.00002 -0.00000 1.87380 A38 2.27888 -0.00001 0.00005 0.00002 0.00006 2.27894 A39 1.87114 0.00005 -0.00004 0.00003 -0.00000 1.87113 A40 2.13095 -0.00003 -0.00004 -0.00005 -0.00008 2.13087 A41 2.28093 -0.00002 0.00007 0.00002 0.00009 2.28102 A42 1.93171 -0.00002 -0.00007 0.00006 -0.00000 1.93171 A43 1.91509 0.00001 0.00002 -0.00004 -0.00003 1.91506 A44 1.87998 0.00001 0.00003 0.00010 0.00012 1.88010 A45 1.95010 0.00000 -0.00006 -0.00007 -0.00012 1.94998 A46 1.87515 0.00001 0.00006 -0.00001 0.00005 1.87520 A47 1.91000 -0.00001 0.00003 -0.00004 -0.00001 1.90999 A48 1.87960 0.00001 -0.00004 0.00005 0.00001 1.87960 A49 1.96761 -0.00001 -0.00001 -0.00008 -0.00009 1.96752 A50 1.91681 -0.00000 0.00014 -0.00004 0.00010 1.91691 A51 1.90022 0.00000 -0.00005 -0.00002 -0.00007 1.90014 A52 1.89336 -0.00000 -0.00001 -0.00001 -0.00002 1.89334 A53 1.90474 0.00001 -0.00002 0.00010 0.00008 1.90482 A54 1.90112 -0.00000 0.00002 0.00000 0.00003 1.90115 A55 1.92822 -0.00001 0.00005 -0.00008 -0.00002 1.92820 A56 1.93704 0.00000 -0.00000 -0.00000 -0.00001 1.93703 A57 1.88584 0.00001 -0.00001 0.00003 0.00001 1.88585 A58 1.90486 0.00000 -0.00000 0.00003 0.00003 1.90488 A59 1.90590 0.00000 -0.00006 0.00002 -0.00004 1.90586 A60 1.89126 0.00000 -0.00001 0.00001 -0.00000 1.89126 A61 1.93013 0.00000 0.00001 0.00003 0.00004 1.93017 A62 1.96173 0.00000 0.00009 -0.00005 0.00004 1.96177 A63 1.89689 -0.00000 -0.00000 -0.00001 -0.00002 1.89687 A64 1.87942 -0.00000 -0.00005 -0.00002 -0.00007 1.87935 A65 1.90271 0.00000 -0.00004 0.00005 0.00000 1.90272 A66 2.04207 0.00013 0.00010 0.00002 0.00011 2.04218 A67 2.37077 -0.00016 -0.00005 -0.00005 -0.00010 2.37067 A68 1.85523 0.00005 -0.00001 0.00008 0.00007 1.85530 A69 2.13240 0.00002 -0.00002 -0.00004 -0.00006 2.13234 A70 1.87111 -0.00006 -0.00001 -0.00001 -0.00002 1.87110 A71 2.27951 0.00004 0.00003 0.00004 0.00007 2.27958 A72 1.86931 -0.00004 -0.00001 0.00002 0.00002 1.86933 A73 2.13323 0.00002 -0.00002 -0.00003 -0.00005 2.13318 A74 2.28051 0.00002 0.00003 0.00000 0.00003 2.28054 A75 1.95034 -0.00001 -0.00017 0.00013 -0.00004 1.95030 A76 1.89753 -0.00002 0.00006 -0.00012 -0.00006 1.89747 A77 1.88043 0.00003 0.00008 0.00011 0.00019 1.88063 A78 1.90919 0.00000 0.00012 -0.00012 0.00000 1.90919 A79 1.89603 -0.00001 0.00002 -0.00013 -0.00010 1.89593 A80 1.93044 0.00002 -0.00012 0.00013 0.00001 1.93044 A81 1.87259 0.00001 0.00006 0.00003 0.00009 1.87268 A82 1.94468 -0.00002 0.00004 -0.00011 -0.00007 1.94461 A83 1.95488 -0.00001 -0.00003 0.00001 -0.00002 1.95486 A84 1.89131 0.00001 -0.00002 0.00001 -0.00001 1.89130 A85 1.89383 0.00000 -0.00005 0.00002 -0.00003 1.89381 A86 1.90464 0.00001 -0.00001 0.00004 0.00003 1.90467 A87 1.90149 0.00000 -0.00006 0.00004 -0.00002 1.90147 A88 1.91951 -0.00002 0.00009 -0.00006 0.00004 1.91954 A89 1.94585 0.00000 -0.00000 -0.00003 -0.00003 1.94582 A90 1.90188 0.00001 -0.00002 0.00004 0.00002 1.90190 A91 1.88771 -0.00000 -0.00003 0.00001 -0.00002 1.88768 A92 1.90666 0.00000 0.00002 0.00000 0.00003 1.90669 A93 1.90138 0.00001 -0.00010 0.00006 -0.00004 1.90134 A94 1.95721 0.00000 0.00013 -0.00004 0.00009 1.95730 A95 1.92421 -0.00000 0.00009 -0.00001 0.00008 1.92429 A96 1.88426 -0.00000 -0.00006 -0.00001 -0.00006 1.88420 A97 1.89649 -0.00001 -0.00005 -0.00003 -0.00008 1.89641 A98 1.89899 0.00000 -0.00002 0.00004 0.00001 1.89900 A99 1.91599 -0.00000 -0.00001 -0.00001 -0.00003 1.91597 A100 2.17313 0.00001 0.00003 0.00003 0.00006 2.17318 A101 2.19359 -0.00000 -0.00001 -0.00002 -0.00003 2.19356 A102 2.11414 -0.00001 -0.00008 -0.00002 -0.00010 2.11405 A103 1.88326 0.00000 0.00000 0.00003 0.00003 1.88329 A104 2.28576 0.00000 0.00007 -0.00000 0.00007 2.28583 A105 1.86408 0.00000 0.00001 -0.00001 -0.00001 1.86408 A106 2.12770 -0.00001 -0.00006 -0.00001 -0.00007 2.12764 A107 2.29137 0.00000 0.00005 0.00002 0.00007 2.29144 A108 1.90866 -0.00001 0.00007 -0.00016 -0.00009 1.90858 A109 1.88473 -0.00000 -0.00001 0.00000 -0.00001 1.88472 A110 1.88436 0.00001 -0.00001 0.00012 0.00011 1.88447 A111 1.92448 0.00001 0.00002 0.00003 0.00004 1.92452 A112 1.92244 -0.00000 -0.00005 0.00000 -0.00005 1.92239 A113 1.93815 -0.00000 -0.00002 0.00001 -0.00001 1.93814 A114 1.88370 -0.00000 -0.00002 -0.00002 -0.00003 1.88366 A115 1.94206 -0.00000 -0.00000 0.00000 0.00000 1.94206 A116 1.94553 -0.00001 0.00006 -0.00004 0.00003 1.94556 A117 1.89162 -0.00000 0.00002 -0.00003 -0.00001 1.89161 A118 1.88893 0.00000 -0.00006 0.00004 -0.00002 1.88890 A119 1.91029 0.00001 -0.00000 0.00004 0.00003 1.91033 A120 1.89749 -0.00000 0.00002 -0.00002 0.00000 1.89749 A121 1.93254 -0.00000 0.00001 0.00000 0.00001 1.93256 A122 1.94723 0.00000 0.00005 0.00000 0.00005 1.94728 A123 1.89817 0.00000 -0.00001 -0.00000 -0.00001 1.89815 A124 1.88500 0.00000 -0.00004 0.00000 -0.00004 1.88495 A125 1.90221 0.00000 -0.00004 0.00002 -0.00002 1.90219 A126 1.89686 0.00001 -0.00006 0.00004 -0.00001 1.89684 A127 1.93970 0.00000 0.00001 0.00000 0.00001 1.93972 A128 1.92818 -0.00000 0.00009 -0.00004 0.00004 1.92823 A129 1.88941 -0.00000 -0.00004 0.00002 -0.00002 1.88939 A130 1.90800 -0.00000 -0.00001 0.00001 0.00001 1.90801 A131 1.90108 -0.00000 -0.00000 -0.00003 -0.00004 1.90105 A132 2.06983 0.00000 -0.00001 0.00002 0.00001 2.06983 A133 2.16738 -0.00001 0.00004 -0.00004 -0.00000 2.16738 A134 2.04417 0.00001 -0.00003 0.00003 0.00000 2.04418 A135 2.07300 0.00000 -0.00002 0.00002 0.00000 2.07300 A136 2.12759 -0.00001 0.00002 -0.00003 -0.00001 2.12758 A137 2.08259 0.00000 -0.00001 0.00001 0.00000 2.08259 A138 2.09719 -0.00001 0.00001 -0.00003 -0.00002 2.09717 A139 2.09053 0.00000 -0.00001 0.00002 0.00001 2.09054 A140 2.09547 0.00000 0.00000 0.00001 0.00001 2.09548 A141 2.09770 0.00000 0.00000 0.00001 0.00001 2.09771 A142 2.08640 -0.00000 -0.00001 -0.00000 -0.00001 2.08640 A143 2.09908 -0.00000 0.00000 -0.00001 -0.00001 2.09907 A144 2.09503 0.00000 -0.00001 0.00001 0.00000 2.09503 A145 2.09584 -0.00000 0.00001 -0.00001 -0.00000 2.09584 A146 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A147 2.12177 0.00000 0.00001 -0.00000 0.00000 2.12177 A148 2.09115 -0.00000 0.00002 -0.00002 0.00000 2.09115 A149 2.07025 0.00000 -0.00003 0.00002 -0.00000 2.07025 A150 3.25495 -0.00096 -0.00012 0.00013 0.00002 3.25497 A151 3.04606 -0.00062 -0.00019 -0.00022 -0.00041 3.04566 D1 -0.94917 -0.00333 -0.00019 -0.00052 -0.00071 -0.94988 D2 -2.73032 -0.00223 0.00010 -0.00009 0.00000 -2.73032 D3 2.28795 -0.00271 -0.00000 -0.00030 -0.00030 2.28765 D4 0.36067 -0.00945 0.00017 0.00033 0.00050 0.36117 D5 3.03400 -0.00684 0.00009 0.00053 0.00063 3.03463 D6 -0.14268 -0.00077 -0.00013 -0.00026 -0.00039 -0.14307 D7 2.68813 -0.00094 -0.00016 -0.00027 -0.00042 2.68771 D8 -1.99415 0.00145 0.00023 0.00014 0.00038 -1.99377 D9 0.83667 0.00128 0.00020 0.00014 0.00035 0.83702 D10 1.11328 0.00009 0.00002 -0.00002 0.00000 1.11328 D11 -2.33909 -0.00008 -0.00001 -0.00002 -0.00003 -2.33912 D12 1.71494 0.00194 -0.00003 0.00011 0.00008 1.71502 D13 -1.21026 0.00177 -0.00027 -0.00023 -0.00051 -1.21076 D14 -0.97214 -0.00059 0.00003 -0.00011 -0.00007 -0.97222 D15 2.38584 -0.00075 -0.00021 -0.00045 -0.00066 2.38519 D16 0.75687 -0.00662 -0.00010 -0.00015 -0.00026 0.75662 D17 -0.54122 -0.00018 -0.00003 -0.00010 -0.00013 -0.54135 D18 1.47592 -0.00008 -0.00006 -0.00014 -0.00020 1.47572 D19 -2.66556 -0.00008 -0.00003 -0.00019 -0.00022 -2.66578 D20 2.36076 -0.00013 -0.00021 0.00025 0.00004 2.36080 D21 -1.90529 -0.00002 -0.00024 0.00021 -0.00003 -1.90531 D22 0.23642 -0.00002 -0.00021 0.00016 -0.00005 0.23637 D23 -0.47218 0.00003 -0.00005 0.00014 0.00008 -0.47209 D24 2.87897 0.00008 -0.00002 0.00015 0.00012 2.87909 D25 2.87538 -0.00003 0.00010 -0.00018 -0.00008 2.87529 D26 -0.05667 0.00003 0.00013 -0.00017 -0.00004 -0.05671 D27 0.22717 -0.00007 0.00018 -0.00008 0.00010 0.22727 D28 -2.89858 -0.00008 0.00007 -0.00016 -0.00009 -2.89867 D29 -3.12670 0.00002 0.00003 0.00022 0.00025 -3.12645 D30 0.03073 0.00001 -0.00008 0.00014 0.00006 0.03080 D31 -2.78316 0.00016 -0.00010 0.00013 0.00004 -2.78312 D32 0.06136 -0.00006 -0.00012 0.00013 0.00000 0.06136 D33 0.54647 0.00014 0.00009 -0.00038 -0.00029 0.54618 D34 -2.89220 -0.00008 0.00006 -0.00038 -0.00032 -2.89253 D35 -0.04359 0.00007 0.00008 -0.00004 0.00004 -0.04355 D36 3.11575 0.00001 0.00010 -0.00013 -0.00003 3.11572 D37 2.92810 0.00007 -0.00011 0.00041 0.00030 2.92840 D38 -0.19575 0.00002 -0.00009 0.00032 0.00023 -0.19552 D39 0.10993 -0.00000 -0.00001 0.00026 0.00025 0.11018 D40 -2.05018 0.00000 0.00010 0.00033 0.00043 -2.04975 D41 2.15515 0.00001 0.00004 0.00034 0.00038 2.15553 D42 -2.82544 -0.00002 0.00020 -0.00029 -0.00009 -2.82553 D43 1.29764 -0.00001 0.00030 -0.00022 0.00009 1.29773 D44 -0.78022 -0.00001 0.00025 -0.00020 0.00005 -0.78017 D45 0.72150 -0.00003 0.00012 -0.00002 0.00010 0.72161 D46 -1.32691 -0.00008 0.00008 0.00010 0.00018 -1.32673 D47 2.83699 -0.00009 0.00002 0.00020 0.00022 2.83721 D48 -2.46387 0.00018 0.00008 0.00025 0.00033 -2.46354 D49 1.77090 0.00013 0.00003 0.00038 0.00041 1.77131 D50 -0.34838 0.00011 -0.00003 0.00047 0.00044 -0.34794 D51 0.16561 0.00027 -0.00010 0.00011 0.00001 0.16562 D52 -3.13248 0.00036 0.00007 0.00034 0.00041 -3.13207 D53 -2.93927 0.00009 -0.00006 -0.00012 -0.00019 -2.93946 D54 0.04582 0.00018 0.00010 0.00011 0.00022 0.04604 D55 0.02408 -0.00018 0.00005 -0.00023 -0.00018 0.02390 D56 -3.13491 -0.00031 0.00001 -0.00042 -0.00041 -3.13532 D57 3.12635 -0.00000 0.00001 0.00002 0.00003 3.12638 D58 -0.03264 -0.00013 -0.00004 -0.00017 -0.00021 -0.03285 D59 2.89910 -0.00000 0.00011 0.00030 0.00041 2.89951 D60 -0.04184 -0.00016 -0.00013 -0.00001 -0.00014 -0.04198 D61 -0.24565 0.00007 0.00050 0.00058 0.00107 -0.24457 D62 3.09660 -0.00009 0.00026 0.00027 0.00053 3.09713 D63 0.02239 0.00008 0.00011 -0.00010 0.00001 0.02240 D64 -3.13517 0.00003 0.00006 -0.00001 0.00005 -3.13512 D65 -3.11633 0.00002 -0.00025 -0.00035 -0.00059 -3.11693 D66 0.00930 -0.00003 -0.00030 -0.00026 -0.00056 0.00874 D67 -0.07821 -0.00003 -0.00025 -0.00014 -0.00039 -0.07860 D68 2.03073 -0.00005 -0.00017 -0.00029 -0.00045 2.03028 D69 -2.15971 -0.00003 -0.00023 -0.00014 -0.00036 -2.16008 D70 3.05990 0.00005 0.00018 0.00016 0.00034 3.06024 D71 -1.11435 0.00003 0.00026 0.00002 0.00028 -1.11407 D72 0.97839 0.00005 0.00020 0.00017 0.00037 0.97876 D73 0.10426 0.00004 0.00018 0.00051 0.00069 0.10495 D74 2.12253 -0.00003 0.00014 0.00045 0.00059 2.12312 D75 -2.03505 -0.00001 0.00022 0.00040 0.00062 -2.03443 D76 -2.99670 0.00004 0.00029 0.00014 0.00043 -2.99627 D77 -0.97844 -0.00003 0.00025 0.00008 0.00033 -0.97811 D78 1.14717 -0.00000 0.00033 0.00003 0.00036 1.14753 D79 -3.11689 0.00002 -0.00006 0.00012 0.00006 -3.11683 D80 -0.00681 0.00001 -0.00005 -0.00003 -0.00008 -0.00689 D81 -0.01075 0.00002 -0.00015 0.00044 0.00029 -0.01046 D82 3.09933 0.00000 -0.00014 0.00029 0.00015 3.09948 D83 -0.03222 -0.00001 0.00007 0.00001 0.00008 -0.03214 D84 3.11472 -0.00001 0.00003 0.00003 0.00006 3.11477 D85 -3.14050 -0.00000 0.00016 -0.00029 -0.00013 -3.14064 D86 0.00644 -0.00001 0.00012 -0.00028 -0.00016 0.00628 D87 0.01085 -0.00001 0.00012 -0.00043 -0.00031 0.01054 D88 -3.09876 -0.00000 0.00011 -0.00028 -0.00017 -3.09893 D89 3.08194 -0.00001 -0.00033 -0.00028 -0.00061 3.08133 D90 -0.02767 -0.00000 -0.00034 -0.00013 -0.00047 -0.02814 D91 -0.00658 0.00001 -0.00005 0.00025 0.00020 -0.00637 D92 3.12756 0.00000 -0.00020 0.00026 0.00006 3.12762 D93 -3.08060 0.00001 0.00039 0.00010 0.00049 -3.08011 D94 0.05354 0.00000 0.00024 0.00011 0.00035 0.05389 D95 0.10527 -0.00000 0.00022 -0.00002 0.00021 0.10548 D96 2.19971 0.00000 0.00028 -0.00007 0.00021 2.19992 D97 -1.98649 0.00000 0.00025 0.00000 0.00025 -1.98624 D98 -3.11758 0.00000 -0.00030 0.00016 -0.00014 -3.11772 D99 -1.02314 0.00000 -0.00024 0.00010 -0.00014 -1.02328 D100 1.07383 0.00000 -0.00028 0.00018 -0.00009 1.07374 D101 1.14098 -0.00008 -0.00054 0.00013 -0.00041 1.14057 D102 -1.93406 -0.00008 -0.00046 -0.00010 -0.00056 -1.93462 D103 -0.93636 0.00010 -0.00046 0.00003 -0.00043 -0.93679 D104 2.27178 0.00010 -0.00038 -0.00020 -0.00058 2.27120 D105 -3.01414 -0.00003 -0.00048 0.00007 -0.00042 -3.01455 D106 0.19401 -0.00002 -0.00041 -0.00016 -0.00057 0.19344 D107 0.00767 -0.00005 0.00000 -0.00006 -0.00006 0.00760 D108 3.12944 0.00002 -0.00002 0.00003 0.00001 3.12945 D109 -3.11625 -0.00006 -0.00012 -0.00015 -0.00027 -3.11652 D110 0.00552 0.00000 -0.00014 -0.00005 -0.00020 0.00533 D111 3.10287 0.00001 0.00052 -0.00002 0.00050 3.10337 D112 -1.08379 0.00000 0.00042 -0.00006 0.00036 -1.08343 D113 1.04424 0.00001 0.00049 -0.00001 0.00047 1.04471 D114 -1.04047 0.00000 0.00045 -0.00007 0.00038 -1.04009 D115 1.05605 -0.00000 0.00035 -0.00012 0.00024 1.05629 D116 -3.09910 0.00000 0.00042 -0.00007 0.00035 -3.09875 D117 1.05468 -0.00000 0.00049 -0.00016 0.00032 1.05501 D118 -3.13198 -0.00001 0.00039 -0.00021 0.00018 -3.13180 D119 -1.00394 -0.00001 0.00045 -0.00016 0.00029 -1.00365 D120 -3.03869 -0.00001 0.00049 -0.00043 0.00007 -3.03862 D121 -0.96983 -0.00001 0.00052 -0.00043 0.00009 -0.96974 D122 1.14692 -0.00002 0.00049 -0.00046 0.00002 1.14694 D123 1.09519 0.00001 0.00061 -0.00043 0.00018 1.09537 D124 -3.11913 0.00001 0.00064 -0.00044 0.00020 -3.11894 D125 -1.00239 0.00000 0.00060 -0.00047 0.00013 -1.00226 D126 -0.97939 -0.00000 0.00055 -0.00036 0.00020 -0.97919 D127 1.08947 -0.00000 0.00058 -0.00036 0.00022 1.08969 D128 -3.07697 -0.00000 0.00054 -0.00039 0.00015 -3.07682 D129 -3.00341 0.00000 -0.00004 -0.00027 -0.00031 -3.00372 D130 -0.92598 0.00000 -0.00005 -0.00027 -0.00031 -0.92629 D131 1.20497 0.00001 -0.00003 -0.00022 -0.00025 1.20471 D132 -0.92178 -0.00001 -0.00007 -0.00015 -0.00022 -0.92200 D133 1.15565 -0.00001 -0.00008 -0.00014 -0.00022 1.15543 D134 -2.99659 -0.00000 -0.00006 -0.00010 -0.00016 -2.99675 D135 1.19867 -0.00000 -0.00009 -0.00025 -0.00035 1.19833 D136 -3.00708 -0.00001 -0.00010 -0.00025 -0.00035 -3.00743 D137 -0.87614 -0.00000 -0.00008 -0.00021 -0.00029 -0.87642 D138 0.00612 0.00003 -0.00004 0.00016 0.00012 0.00624 D139 -3.11767 0.00008 0.00002 0.00006 0.00008 -3.11759 D140 3.12832 -0.00012 -0.00009 -0.00005 -0.00015 3.12818 D141 0.00453 -0.00006 -0.00004 -0.00015 -0.00019 0.00434 D142 -3.03713 -0.00002 0.00008 0.00002 0.00010 -3.03704 D143 -0.96956 -0.00002 0.00012 -0.00001 0.00011 -0.96946 D144 1.16956 -0.00002 0.00012 -0.00003 0.00008 1.16964 D145 1.14391 0.00002 0.00003 0.00016 0.00019 1.14411 D146 -3.07170 0.00002 0.00007 0.00013 0.00020 -3.07150 D147 -0.93258 0.00001 0.00007 0.00011 0.00018 -0.93240 D148 -0.96487 0.00000 0.00009 0.00016 0.00025 -0.96463 D149 1.10270 0.00000 0.00013 0.00013 0.00026 1.10295 D150 -3.04136 -0.00000 0.00013 0.00010 0.00023 -3.04113 D151 3.11499 0.00002 0.00000 0.00048 0.00048 3.11547 D152 -1.08472 0.00002 -0.00000 0.00051 0.00051 -1.08421 D153 1.03296 0.00002 0.00009 0.00046 0.00054 1.03350 D154 -1.03412 -0.00001 -0.00010 0.00049 0.00039 -1.03372 D155 1.04936 -0.00000 -0.00010 0.00053 0.00043 1.04979 D156 -3.11615 -0.00001 -0.00001 0.00047 0.00046 -3.11569 D157 1.05361 -0.00001 -0.00006 0.00034 0.00027 1.05388 D158 3.13708 -0.00001 -0.00007 0.00038 0.00031 3.13739 D159 -1.02842 -0.00001 0.00002 0.00032 0.00034 -1.02808 D160 3.11746 -0.00000 0.00049 0.00010 0.00058 3.11804 D161 -1.08101 -0.00000 0.00043 0.00010 0.00053 -1.08048 D162 1.03782 0.00000 0.00055 0.00011 0.00066 1.03848 D163 1.00169 0.00000 0.00063 -0.00006 0.00058 1.00227 D164 3.08641 0.00000 0.00058 -0.00005 0.00053 3.08693 D165 -1.07794 0.00001 0.00070 -0.00005 0.00066 -1.07729 D166 -1.09394 -0.00000 0.00054 0.00009 0.00063 -1.09330 D167 0.99078 -0.00000 0.00049 0.00009 0.00058 0.99136 D168 3.10961 0.00000 0.00061 0.00010 0.00071 3.11033 D169 0.00010 0.00000 -0.00004 0.00002 -0.00003 0.00007 D170 -3.13306 0.00001 0.00013 0.00000 0.00013 -3.13293 D171 -3.13543 -0.00001 -0.00008 0.00003 -0.00006 -3.13548 D172 0.01459 -0.00000 0.00009 0.00002 0.00010 0.01469 D173 3.12856 -0.00000 -0.00014 -0.00024 -0.00038 3.12819 D174 -1.08131 -0.00000 -0.00012 -0.00028 -0.00041 -1.08172 D175 1.05652 -0.00000 -0.00009 -0.00026 -0.00034 1.05618 D176 1.05869 0.00000 -0.00018 -0.00016 -0.00034 1.05835 D177 3.13200 -0.00000 -0.00017 -0.00020 -0.00037 3.13162 D178 -1.01335 0.00000 -0.00013 -0.00018 -0.00031 -1.01366 D179 -1.08642 0.00000 -0.00014 -0.00019 -0.00033 -1.08675 D180 0.98689 0.00000 -0.00012 -0.00023 -0.00036 0.98653 D181 3.12472 0.00000 -0.00008 -0.00021 -0.00029 3.12443 D182 -3.12372 0.00001 -0.00006 0.00021 0.00014 -3.12357 D183 -1.03943 0.00001 -0.00005 0.00019 0.00014 -1.03929 D184 1.08251 0.00001 -0.00005 0.00022 0.00016 1.08267 D185 -1.03926 -0.00000 0.00003 0.00003 0.00006 -1.03920 D186 1.04503 -0.00000 0.00004 0.00001 0.00006 1.04509 D187 -3.11621 -0.00000 0.00004 0.00004 0.00008 -3.11613 D188 1.09663 -0.00000 -0.00003 0.00005 0.00002 1.09665 D189 -3.10227 -0.00000 -0.00002 0.00004 0.00002 -3.10225 D190 -0.98032 -0.00000 -0.00003 0.00007 0.00004 -0.98028 D191 -3.12297 -0.00000 0.00035 0.00005 0.00041 -3.12257 D192 -1.04554 -0.00000 0.00028 0.00010 0.00038 -1.04515 D193 1.06688 -0.00000 0.00034 0.00004 0.00038 1.06726 D194 1.07715 0.00001 0.00030 0.00018 0.00048 1.07763 D195 -3.12859 0.00001 0.00023 0.00023 0.00045 -3.12814 D196 -1.01617 0.00001 0.00029 0.00016 0.00045 -1.01573 D197 -1.05992 -0.00000 0.00033 0.00013 0.00046 -1.05946 D198 1.01752 0.00000 0.00025 0.00018 0.00044 1.01796 D199 3.12994 -0.00000 0.00032 0.00012 0.00043 3.13037 D200 0.04456 0.00000 -0.00005 -0.00005 -0.00011 0.04446 D201 -3.09135 0.00000 -0.00008 0.00001 -0.00007 -3.09143 D202 3.12430 0.00000 -0.00012 0.00016 0.00004 3.12434 D203 -0.01161 0.00000 -0.00015 0.00022 0.00007 -0.01155 D204 3.08746 -0.00000 0.00008 0.00001 0.00008 3.08754 D205 -0.04810 -0.00000 0.00009 0.00001 0.00010 -0.04800 D206 0.01152 -0.00000 0.00015 -0.00022 -0.00007 0.01145 D207 -3.12404 -0.00000 0.00016 -0.00021 -0.00005 -3.12409 D208 -3.14012 -0.00000 0.00003 -0.00008 -0.00005 -3.14017 D209 0.00375 -0.00000 0.00005 -0.00009 -0.00004 0.00371 D210 0.00718 -0.00000 -0.00000 -0.00002 -0.00002 0.00716 D211 -3.13214 -0.00000 0.00002 -0.00003 -0.00001 -3.13215 D212 -3.14044 -0.00000 0.00004 0.00001 0.00005 -3.14039 D213 0.00462 -0.00000 0.00005 -0.00005 0.00001 0.00463 D214 0.00342 -0.00000 0.00006 0.00000 0.00006 0.00348 D215 -3.13470 -0.00000 0.00008 -0.00006 0.00002 -3.13468 D216 3.13453 0.00000 -0.00006 0.00006 0.00001 3.13453 D217 -0.00469 0.00000 -0.00005 0.00005 -0.00000 -0.00469 D218 -0.00360 0.00000 -0.00004 0.00001 -0.00003 -0.00363 D219 3.14037 0.00000 -0.00004 -0.00001 -0.00005 3.14033 D220 -0.00363 0.00000 -0.00005 0.00009 0.00004 -0.00359 D221 3.13200 0.00000 -0.00006 0.00008 0.00002 3.13201 D222 3.14034 0.00000 -0.00005 0.00007 0.00003 3.14036 D223 -0.00722 0.00000 -0.00006 0.00007 0.00001 -0.00721 Item Value Threshold Converged? Maximum Force 0.009450 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.003164 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-3.669429D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.777602 -0.647995 0.112978 2 16 0 -1.705793 0.603231 -1.539354 3 16 0 -4.461669 -0.276980 0.014304 4 16 0 -3.687108 0.973280 1.439618 5 16 0 -1.898459 0.073154 1.922305 6 7 0 1.739615 -0.295783 1.161115 7 7 0 0.780037 -1.680589 2.553499 8 7 0 1.616059 -0.658313 -1.321985 9 7 0 0.278262 -2.036223 -2.356232 10 7 0 1.384536 1.694102 -0.426274 11 7 0 0.137035 3.473297 -0.144226 12 5 0 2.139178 0.318049 -0.218562 13 6 0 0.616189 -1.056075 1.348940 14 6 0 2.562681 -0.391102 2.277849 15 1 0 3.503662 0.145407 2.347480 16 6 0 1.967145 -1.245732 3.148174 17 1 0 2.284299 -1.595646 4.123951 18 6 0 0.015439 -2.838440 3.127089 19 6 0 -0.962709 -3.405908 2.093698 20 1 0 -1.466096 -4.272715 2.549977 21 1 0 -1.723100 -2.676178 1.783438 22 1 0 -0.408934 -3.751333 1.204517 23 6 0 -0.705022 -2.399080 4.410682 24 1 0 -1.173354 -3.280448 4.877180 25 1 0 0.014057 -1.973160 5.130231 26 1 0 -1.481030 -1.652800 4.190612 27 6 0 1.031389 -3.952413 3.463524 28 1 0 0.472532 -4.856317 3.750229 29 1 0 1.654756 -4.186474 2.585512 30 1 0 1.685545 -3.682777 4.306024 31 6 0 0.392191 -1.255107 -1.246127 32 6 0 2.242271 -1.019829 -2.508438 33 1 0 3.224539 -0.646061 -2.780935 34 6 0 1.413412 -1.883082 -3.153901 35 1 0 1.534514 -2.409233 -4.094407 36 6 0 -0.837432 -2.950810 -2.753824 37 6 0 -1.915219 -3.037242 -1.667576 38 1 0 -2.639012 -3.805185 -1.984589 39 1 0 -1.487829 -3.341882 -0.701090 40 1 0 -2.449303 -2.085806 -1.541107 41 6 0 -1.465871 -2.425766 -4.056187 42 1 0 -2.270249 -3.111275 -4.366891 43 1 0 -1.893140 -1.423823 -3.890805 44 1 0 -0.724718 -2.374758 -4.870056 45 6 0 -0.240277 -4.355041 -2.967509 46 1 0 -1.049955 -5.050303 -3.237662 47 1 0 0.504532 -4.370269 -3.777767 48 1 0 0.236500 -4.712299 -2.039709 49 6 0 0.612411 2.359464 0.436638 50 1 0 0.384640 2.023870 1.443309 51 6 0 1.393971 2.403635 -1.613013 52 1 0 1.959610 2.053310 -2.472689 53 6 0 0.618096 3.514133 -1.444240 54 1 0 0.361220 4.317836 -2.125400 55 6 0 -0.820854 4.470071 0.433941 56 6 0 -1.094977 4.119653 1.898878 57 1 0 -1.787854 4.871980 2.302919 58 1 0 -1.566404 3.127941 1.991246 59 1 0 -0.170949 4.144240 2.499354 60 6 0 -0.177302 5.861529 0.330957 61 1 0 -0.863672 6.601409 0.769619 62 1 0 0.775635 5.892017 0.882228 63 1 0 0.005663 6.146389 -0.716791 64 6 0 -2.124245 4.402771 -0.379589 65 1 0 -2.830313 5.145335 0.023487 66 1 0 -1.943082 4.639130 -1.440708 67 1 0 -2.571644 3.398149 -0.308572 68 6 0 3.745938 0.517874 -0.314022 69 6 0 4.571731 -0.629106 -0.308021 70 1 0 4.099657 -1.620143 -0.281773 71 6 0 5.966432 -0.535410 -0.327712 72 1 0 6.578168 -1.442033 -0.323775 73 6 0 6.579969 0.726543 -0.349785 74 1 0 7.670235 0.807640 -0.366399 75 6 0 5.787301 1.878874 -0.346206 76 1 0 6.257055 2.866521 -0.356612 77 6 0 4.387484 1.770190 -0.326377 78 1 0 3.790019 2.688408 -0.314780 79 16 0 -3.767527 0.543685 -1.733604 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0862031 0.0720472 0.0621494 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7407.7031051317 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187237 LenP2D= 359350. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.46D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 0.000069 0.000159 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73537203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2811. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 2829 2513. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2811. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 683 386. Error on total polarization charges = 0.02438 SCF Done: E(RMN15L) = -4904.30946678 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187237 LenP2D= 359350. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000142083 0.000758258 -0.000711839 2 16 -0.001988928 0.000439945 -0.000500464 3 16 -0.000744165 0.000867434 -0.002831818 4 16 0.001066874 -0.000902198 -0.000047750 5 16 0.000087495 -0.000023845 0.001430587 6 7 -0.000000672 -0.000001843 -0.000010661 7 7 -0.000027659 -0.000015370 0.000054850 8 7 -0.000061203 -0.000070130 0.000003173 9 7 0.000046512 0.000007343 -0.000009874 10 7 0.000016363 0.000028524 0.000001434 11 7 -0.000028018 -0.000002542 0.000003492 12 5 -0.000014882 0.000011771 -0.000012653 13 6 0.000541759 -0.000077573 -0.000018113 14 6 -0.000026652 -0.000025034 0.000035827 15 1 0.000022787 0.000045200 -0.000028648 16 6 0.000028117 -0.000039754 -0.000035676 17 1 -0.000015163 0.000042995 0.000036666 18 6 0.000001706 0.000002865 -0.000025595 19 6 0.000005255 0.000035252 -0.000027291 20 1 -0.000013668 -0.000011409 0.000049578 21 1 -0.000027903 -0.000025508 -0.000029688 22 1 0.000038563 0.000003103 -0.000003433 23 6 0.000009341 -0.000014941 0.000008294 24 1 -0.000008419 -0.000013114 0.000030927 25 1 -0.000000403 0.000053408 -0.000001892 26 1 -0.000014545 -0.000015374 -0.000022771 27 6 -0.000015597 0.000011391 -0.000040855 28 1 -0.000013398 -0.000020300 0.000046279 29 1 0.000044597 -0.000007885 -0.000002629 30 1 -0.000007748 0.000030089 -0.000002686 31 6 -0.000028098 -0.000176756 0.000172665 32 6 -0.000010020 -0.000017972 0.000008359 33 1 0.000034067 0.000043552 -0.000018336 34 6 -0.000042488 0.000022209 -0.000011900 35 1 0.000054681 -0.000030918 0.000012747 36 6 -0.000022534 0.000027495 -0.000016755 37 6 0.000021888 0.000003107 -0.000015414 38 1 0.000008785 -0.000034176 0.000026816 39 1 0.000000275 0.000024892 0.000012249 40 1 -0.000023231 -0.000005085 -0.000030733 41 6 -0.000015390 0.000033321 0.000013532 42 1 -0.000000883 -0.000036342 0.000018440 43 1 -0.000029869 0.000011639 -0.000029867 44 1 0.000036480 0.000000050 -0.000018903 45 6 -0.000007516 0.000021345 -0.000012899 46 1 -0.000004639 -0.000046844 0.000032841 47 1 0.000038855 0.000004988 -0.000019956 48 1 -0.000014460 0.000030941 0.000018005 49 6 0.000038240 -0.000031564 -0.000031190 50 1 -0.000041979 0.000022161 0.000039258 51 6 -0.000059982 0.000014606 0.000003375 52 1 0.000061486 -0.000010529 -0.000002831 53 6 0.000002835 0.000011459 0.000056059 54 1 0.000003225 -0.000024029 -0.000056337 55 6 0.000012045 0.000004275 -0.000002929 56 6 0.000022733 -0.000006129 -0.000008671 57 1 -0.000046387 -0.000009624 -0.000019697 58 1 -0.000000480 -0.000016404 0.000031064 59 1 0.000008483 0.000038554 -0.000000531 60 6 -0.000000910 -0.000011321 0.000029018 61 1 -0.000040759 -0.000005197 -0.000015139 62 1 0.000005948 0.000039396 0.000006597 63 1 0.000030425 -0.000021603 -0.000021294 64 6 0.000009044 0.000030231 0.000006045 65 1 -0.000041795 -0.000006712 -0.000018712 66 1 0.000030051 -0.000018522 -0.000019633 67 1 0.000001941 -0.000012080 0.000027940 68 6 0.000007325 -0.000004314 0.000009434 69 6 -0.000011241 0.000016430 -0.000041602 70 1 0.000002845 -0.000029320 0.000050045 71 6 -0.000029612 -0.000021209 -0.000023515 72 1 0.000035803 0.000014771 0.000041241 73 6 -0.000029436 -0.000028092 -0.000011622 74 1 0.000032775 0.000046891 -0.000008691 75 6 0.000005612 -0.000020427 0.000040246 76 1 -0.000002193 0.000027505 -0.000051804 77 6 0.000019433 0.000014426 0.000032120 78 1 -0.000033960 -0.000016355 -0.000043319 79 16 0.000970153 -0.000933479 0.002527416 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831818 RMS 0.000340943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009432658 RMS 0.000823232 Search for a local minimum. Step number 32 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 18 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -2.56D-07 DEPred=-3.67D-07 R= 6.97D-01 Trust test= 6.97D-01 RLast= 4.90D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 1 1 1 1 -1 1 1 0 1 -1 1 0 -1 1 -1 0 ITU= 0 0 -1 1 -1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00258 0.00333 0.00340 0.00353 0.00395 Eigenvalues --- 0.00423 0.00440 0.00492 0.00533 0.00567 Eigenvalues --- 0.00658 0.00781 0.00893 0.01046 0.01239 Eigenvalues --- 0.01329 0.01364 0.01471 0.01556 0.01724 Eigenvalues --- 0.01802 0.01944 0.02008 0.02145 0.02198 Eigenvalues --- 0.02224 0.02247 0.02282 0.02292 0.02318 Eigenvalues --- 0.02332 0.02356 0.02478 0.02486 0.02522 Eigenvalues --- 0.02544 0.02590 0.02593 0.02621 0.02641 Eigenvalues --- 0.03261 0.03328 0.03862 0.04089 0.04558 Eigenvalues --- 0.04671 0.04927 0.05065 0.05347 0.05365 Eigenvalues --- 0.05420 0.05470 0.05503 0.05514 0.05523 Eigenvalues --- 0.05565 0.05580 0.05613 0.05651 0.05707 Eigenvalues --- 0.05753 0.05773 0.05808 0.05812 0.05849 Eigenvalues --- 0.05862 0.05875 0.05951 0.06037 0.06059 Eigenvalues --- 0.06096 0.06158 0.06422 0.06712 0.07232 Eigenvalues --- 0.08266 0.08952 0.10727 0.11705 0.13025 Eigenvalues --- 0.13667 0.14114 0.14666 0.15096 0.15287 Eigenvalues --- 0.15457 0.15587 0.15798 0.15838 0.15905 Eigenvalues --- 0.15939 0.15970 0.15976 0.15989 0.15994 Eigenvalues --- 0.15997 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16005 0.16010 0.16017 0.16033 Eigenvalues --- 0.16039 0.16045 0.16060 0.16087 0.16113 Eigenvalues --- 0.16188 0.16229 0.16276 0.16397 0.16529 Eigenvalues --- 0.16846 0.16991 0.17676 0.18547 0.18754 Eigenvalues --- 0.19927 0.21368 0.21860 0.22002 0.22022 Eigenvalues --- 0.22722 0.22929 0.23030 0.23445 0.23524 Eigenvalues --- 0.23665 0.24269 0.24391 0.24626 0.25152 Eigenvalues --- 0.25967 0.26315 0.26726 0.27683 0.28811 Eigenvalues --- 0.29115 0.29176 0.29306 0.29419 0.29756 Eigenvalues --- 0.29920 0.30081 0.30135 0.30243 0.31079 Eigenvalues --- 0.31359 0.32179 0.32447 0.33093 0.33334 Eigenvalues --- 0.35035 0.37533 0.40487 0.41407 0.42184 Eigenvalues --- 0.42739 0.44315 0.44416 0.46653 0.46780 Eigenvalues --- 0.46962 0.47909 0.48004 0.48467 0.49314 Eigenvalues --- 0.49765 0.50612 0.51054 0.51103 0.51124 Eigenvalues --- 0.51259 0.51303 0.51316 0.51327 0.51338 Eigenvalues --- 0.51347 0.51350 0.51359 0.51384 0.51388 Eigenvalues --- 0.51395 0.51401 0.51419 0.51430 0.51448 Eigenvalues --- 0.51466 0.51477 0.51502 0.51542 0.51568 Eigenvalues --- 0.51684 0.51734 0.51903 0.53574 0.53998 Eigenvalues --- 0.54855 0.56096 0.56523 0.57225 0.57603 Eigenvalues --- 0.57612 0.57630 0.57651 0.57671 0.57693 Eigenvalues --- 0.57704 0.57727 0.57739 0.57811 0.57864 Eigenvalues --- 0.58392 0.68389 0.90527 1.35716 5.39580 Eigenvalues --- 1063.85536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-7.23704016D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.78109 -0.39304 -0.42555 -0.07622 0.06514 RFO-DIIS coefs: 0.10219 -0.05909 0.00826 -0.00278 Iteration 1 RMS(Cart)= 0.00080619 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29151 -0.00127 -0.00026 -0.00006 -0.00032 4.29119 R2 4.24665 -0.00045 0.00019 -0.00001 0.00018 4.24683 R3 3.60377 -0.00015 -0.00006 -0.00001 -0.00006 3.60371 R4 3.57761 -0.00001 -0.00028 0.00001 -0.00026 3.57734 R5 3.91499 0.00038 0.00010 0.00006 0.00016 3.91514 R6 3.87030 -0.00202 -0.00009 0.00005 -0.00003 3.87027 R7 3.89232 0.00111 0.00007 0.00003 0.00010 3.89242 R8 2.95182 0.00027 0.00002 -0.00003 -0.00001 2.95181 R9 2.58790 0.00023 0.00003 -0.00001 0.00002 2.58791 R10 2.62775 0.00003 0.00004 -0.00000 0.00004 2.62779 R11 2.58266 0.00000 -0.00006 0.00001 -0.00004 2.58262 R12 2.64019 0.00003 0.00006 -0.00001 0.00006 2.64024 R13 2.83725 -0.00003 -0.00004 -0.00004 -0.00008 2.83718 R14 2.95455 -0.00015 -0.00005 0.00007 0.00002 2.95458 R15 2.57708 -0.00025 -0.00004 -0.00001 -0.00004 2.57704 R16 2.62564 0.00001 0.00004 0.00001 0.00005 2.62568 R17 2.57409 -0.00001 -0.00007 0.00005 -0.00002 2.57407 R18 2.63770 0.00002 0.00003 0.00001 0.00005 2.63775 R19 2.82786 -0.00004 -0.00009 0.00001 -0.00008 2.82778 R20 2.99159 -0.00000 -0.00002 0.00001 -0.00001 2.99158 R21 2.52369 0.00002 0.00009 -0.00002 0.00008 2.52376 R22 2.61294 -0.00000 -0.00000 -0.00000 -0.00000 2.61293 R23 2.53816 0.00002 0.00005 -0.00002 0.00004 2.53819 R24 2.62061 0.00001 0.00002 0.00000 0.00002 2.62063 R25 2.83168 0.00000 0.00003 0.00001 0.00004 2.83172 R26 3.06504 0.00000 0.00006 -0.00002 0.00003 3.06507 R27 2.05115 0.00006 0.00000 0.00000 0.00000 2.05115 R28 2.56510 0.00005 -0.00000 -0.00001 -0.00002 2.56509 R29 2.04856 0.00006 -0.00001 0.00001 -0.00000 2.04856 R30 2.89486 -0.00000 -0.00000 -0.00003 -0.00004 2.89482 R31 2.90288 0.00002 -0.00002 0.00005 0.00003 2.90291 R32 2.91917 0.00001 0.00000 -0.00002 -0.00002 2.91915 R33 2.08123 0.00005 0.00004 -0.00001 0.00004 2.08126 R34 2.07609 0.00005 0.00001 0.00001 0.00002 2.07611 R35 2.08438 0.00004 0.00008 -0.00003 0.00006 2.08444 R36 2.08193 0.00003 0.00003 -0.00002 0.00001 2.08194 R37 2.08405 0.00005 0.00002 -0.00000 0.00002 2.08406 R38 2.07659 0.00003 0.00006 -0.00002 0.00004 2.07664 R39 2.08004 0.00005 0.00002 0.00000 0.00002 2.08006 R40 2.08237 0.00004 0.00002 -0.00001 0.00001 2.08238 R41 2.07907 0.00003 0.00006 -0.00002 0.00004 2.07911 R42 2.05173 0.00006 -0.00001 -0.00000 -0.00001 2.05172 R43 2.56950 0.00001 0.00003 -0.00003 -0.00000 2.56949 R44 2.04933 0.00006 -0.00001 0.00000 -0.00000 2.04933 R45 2.89630 -0.00001 0.00000 -0.00003 -0.00003 2.89627 R46 2.90720 0.00000 -0.00007 0.00004 -0.00003 2.90718 R47 2.91172 0.00002 0.00003 0.00000 0.00003 2.91175 R48 2.08223 0.00004 0.00005 -0.00001 0.00003 2.08226 R49 2.07832 0.00003 0.00006 -0.00004 0.00002 2.07835 R50 2.07566 0.00004 0.00003 -0.00003 0.00000 2.07567 R51 2.08169 0.00004 0.00003 -0.00001 0.00002 2.08171 R52 2.08196 0.00004 -0.00000 -0.00000 -0.00000 2.08196 R53 2.08238 0.00004 0.00005 -0.00002 0.00003 2.08241 R54 2.08037 0.00006 0.00005 -0.00000 0.00005 2.08042 R55 2.07998 0.00004 0.00001 -0.00001 -0.00000 2.07998 R56 2.08364 0.00004 0.00004 -0.00001 0.00004 2.08368 R57 2.05093 0.00006 0.00000 -0.00000 -0.00000 2.05093 R58 2.05426 0.00006 0.00000 0.00000 0.00001 2.05427 R59 2.57979 0.00000 -0.00005 0.00002 -0.00003 2.57976 R60 2.04920 0.00006 0.00000 0.00000 0.00000 2.04920 R61 2.89318 0.00001 0.00001 0.00001 0.00002 2.89320 R62 2.90362 0.00000 -0.00003 0.00001 -0.00002 2.90360 R63 2.90624 0.00001 0.00002 -0.00002 0.00001 2.90625 R64 2.07812 0.00005 0.00004 -0.00001 0.00003 2.07815 R65 2.08236 0.00003 0.00003 -0.00001 0.00002 2.08238 R66 2.08299 0.00004 0.00003 -0.00001 0.00002 2.08301 R67 2.07952 0.00004 0.00002 -0.00001 0.00002 2.07953 R68 2.08120 0.00004 0.00003 -0.00001 0.00002 2.08122 R69 2.08076 0.00004 0.00003 -0.00001 0.00002 2.08078 R70 2.08076 0.00005 0.00006 -0.00001 0.00005 2.08081 R71 2.08270 0.00004 0.00004 -0.00001 0.00004 2.08273 R72 2.08254 0.00003 -0.00005 -0.00001 -0.00005 2.08249 R73 2.67083 0.00000 0.00002 -0.00000 0.00001 2.67084 R74 2.65910 0.00002 0.00000 0.00000 0.00001 2.65911 R75 2.07500 0.00006 0.00002 -0.00000 0.00001 2.07501 R76 2.64180 0.00001 0.00000 -0.00000 0.00000 2.64181 R77 2.06681 0.00006 -0.00000 -0.00000 -0.00000 2.06681 R78 2.65198 0.00003 0.00003 -0.00000 0.00003 2.65201 R79 2.06624 0.00006 0.00001 -0.00000 0.00000 2.06624 R80 2.64305 0.00001 0.00001 -0.00001 0.00001 2.64306 R81 2.06683 0.00006 0.00001 -0.00000 0.00000 2.06684 R82 2.65350 0.00001 0.00002 -0.00000 0.00002 2.65352 R83 2.07028 0.00006 0.00001 -0.00001 0.00000 2.07029 A1 1.77740 -0.00223 -0.00025 0.00003 -0.00022 1.77718 A2 2.66415 0.00274 0.00031 0.00007 0.00038 2.66453 A3 1.47756 0.00129 0.00034 -0.00004 0.00030 1.47786 A4 1.48207 0.00076 -0.00013 -0.00008 -0.00021 1.48186 A5 1.51582 -0.00010 -0.00010 0.00003 -0.00007 1.51575 A6 2.04782 -0.00605 -0.00002 -0.00001 -0.00003 2.04778 A7 1.79746 0.00570 -0.00006 -0.00008 -0.00014 1.79732 A8 1.96567 -0.00034 -0.00002 -0.00005 -0.00007 1.96560 A9 2.15214 0.00018 -0.00002 -0.00001 -0.00004 2.15211 A10 2.19551 -0.00006 0.00009 -0.00005 0.00004 2.19555 A11 1.91491 -0.00011 -0.00004 0.00003 -0.00002 1.91489 A12 1.91217 -0.00006 -0.00002 0.00003 0.00001 1.91218 A13 2.24985 0.00003 -0.00015 0.00010 -0.00005 2.24980 A14 2.10612 0.00003 0.00019 -0.00012 0.00008 2.10620 A15 2.13447 -0.00019 -0.00009 -0.00004 -0.00013 2.13434 A16 2.23234 0.00012 0.00012 0.00004 0.00016 2.23250 A17 1.91570 0.00007 -0.00002 0.00001 -0.00001 1.91569 A18 1.91218 -0.00002 -0.00003 0.00001 -0.00003 1.91216 A19 2.25153 -0.00001 -0.00011 0.00010 -0.00002 2.25151 A20 2.11947 0.00002 0.00015 -0.00010 0.00004 2.11951 A21 2.24451 0.00002 0.00001 -0.00002 -0.00001 2.24450 A22 2.15964 -0.00001 0.00001 0.00002 0.00003 2.15967 A23 1.87848 -0.00000 -0.00002 -0.00000 -0.00002 1.87846 A24 1.88290 -0.00001 0.00001 -0.00002 -0.00001 1.88288 A25 2.22815 0.00003 0.00001 0.00004 0.00005 2.22819 A26 2.16986 -0.00002 -0.00005 -0.00001 -0.00006 2.16979 A27 1.86750 -0.00014 -0.00012 0.00004 -0.00008 1.86742 A28 1.91297 0.00008 0.00008 -0.00003 0.00005 1.91302 A29 1.93243 0.00002 0.00009 -0.00009 -0.00000 1.93242 A30 1.86577 0.00014 -0.00006 -0.00001 -0.00007 1.86570 A31 1.94642 -0.00004 0.00007 0.00000 0.00007 1.94649 A32 1.93630 -0.00005 -0.00006 0.00008 0.00002 1.93632 A33 1.97346 -0.00040 0.00004 -0.00007 -0.00003 1.97344 A34 2.42894 0.00029 -0.00010 0.00009 -0.00001 2.42892 A35 1.85066 0.00008 0.00006 -0.00003 0.00002 1.85068 A36 2.13031 -0.00002 -0.00008 0.00003 -0.00006 2.13025 A37 1.87380 0.00004 0.00001 0.00000 0.00001 1.87382 A38 2.27894 -0.00002 0.00008 -0.00003 0.00005 2.27899 A39 1.87113 0.00006 0.00001 -0.00002 -0.00001 1.87112 A40 2.13087 -0.00003 -0.00010 0.00003 -0.00007 2.13080 A41 2.28102 -0.00003 0.00009 -0.00001 0.00008 2.28110 A42 1.93171 -0.00001 -0.00005 0.00002 -0.00003 1.93168 A43 1.91506 0.00001 -0.00001 0.00003 0.00001 1.91507 A44 1.88010 -0.00000 0.00013 -0.00012 0.00001 1.88011 A45 1.94998 0.00000 -0.00009 0.00003 -0.00006 1.94992 A46 1.87520 0.00001 0.00008 0.00001 0.00008 1.87528 A47 1.90999 -0.00001 -0.00004 0.00002 -0.00002 1.90997 A48 1.87960 0.00000 0.00001 -0.00002 -0.00001 1.87959 A49 1.96752 -0.00000 -0.00009 0.00003 -0.00006 1.96746 A50 1.91691 -0.00001 0.00011 -0.00007 0.00004 1.91695 A51 1.90014 0.00000 -0.00009 0.00004 -0.00005 1.90010 A52 1.89334 0.00000 -0.00003 0.00001 -0.00003 1.89331 A53 1.90482 0.00001 0.00009 0.00001 0.00010 1.90492 A54 1.90115 -0.00000 0.00002 -0.00000 0.00002 1.90117 A55 1.92820 -0.00001 -0.00003 0.00000 -0.00003 1.92817 A56 1.93703 0.00000 0.00000 -0.00002 -0.00002 1.93701 A57 1.88585 0.00000 0.00002 -0.00000 0.00002 1.88587 A58 1.90488 0.00000 0.00003 -0.00001 0.00003 1.90491 A59 1.90586 0.00001 -0.00004 0.00002 -0.00001 1.90585 A60 1.89126 -0.00000 -0.00001 0.00001 -0.00000 1.89126 A61 1.93017 0.00000 0.00004 0.00001 0.00004 1.93021 A62 1.96177 -0.00000 0.00007 -0.00007 0.00000 1.96177 A63 1.89687 -0.00000 -0.00003 0.00001 -0.00002 1.89685 A64 1.87935 0.00000 -0.00009 0.00005 -0.00004 1.87931 A65 1.90272 0.00000 0.00001 0.00000 0.00001 1.90273 A66 2.04218 0.00010 0.00014 -0.00006 0.00008 2.04226 A67 2.37067 -0.00010 -0.00013 0.00013 -0.00000 2.37067 A68 1.85530 0.00002 0.00006 -0.00003 0.00004 1.85533 A69 2.13234 0.00002 -0.00007 0.00002 -0.00005 2.13229 A70 1.87110 -0.00005 -0.00003 0.00002 -0.00001 1.87109 A71 2.27958 0.00003 0.00009 -0.00004 0.00006 2.27964 A72 1.86933 -0.00003 0.00001 -0.00001 0.00000 1.86933 A73 2.13318 0.00001 -0.00007 0.00003 -0.00003 2.13314 A74 2.28054 0.00001 0.00005 -0.00002 0.00003 2.28057 A75 1.95030 0.00002 -0.00003 0.00003 0.00000 1.95030 A76 1.89747 -0.00002 -0.00013 0.00003 -0.00010 1.89737 A77 1.88063 -0.00001 0.00014 -0.00005 0.00009 1.88072 A78 1.90919 -0.00001 0.00005 -0.00004 0.00001 1.90920 A79 1.89593 -0.00001 -0.00004 -0.00006 -0.00010 1.89582 A80 1.93044 0.00002 0.00001 0.00009 0.00010 1.93054 A81 1.87268 -0.00001 0.00012 -0.00009 0.00003 1.87272 A82 1.94461 -0.00001 -0.00009 0.00001 -0.00008 1.94453 A83 1.95486 -0.00000 -0.00003 0.00004 0.00001 1.95486 A84 1.89130 0.00001 -0.00001 0.00001 0.00001 1.89131 A85 1.89381 0.00001 -0.00004 0.00005 0.00001 1.89382 A86 1.90467 0.00001 0.00005 -0.00002 0.00003 1.90470 A87 1.90147 0.00001 -0.00003 0.00005 0.00003 1.90149 A88 1.91954 -0.00002 0.00001 -0.00006 -0.00005 1.91949 A89 1.94582 0.00001 -0.00001 0.00001 -0.00000 1.94582 A90 1.90190 0.00001 0.00004 -0.00001 0.00003 1.90193 A91 1.88768 -0.00000 -0.00003 0.00002 -0.00001 1.88767 A92 1.90669 0.00000 0.00002 -0.00001 0.00001 1.90670 A93 1.90134 0.00001 -0.00006 0.00003 -0.00002 1.90132 A94 1.95730 -0.00001 0.00008 -0.00002 0.00006 1.95736 A95 1.92429 -0.00001 0.00009 -0.00007 0.00002 1.92431 A96 1.88420 0.00000 -0.00007 0.00004 -0.00002 1.88418 A97 1.89641 0.00000 -0.00009 0.00002 -0.00007 1.89634 A98 1.89900 0.00001 0.00003 -0.00001 0.00003 1.89903 A99 1.91597 0.00000 -0.00004 0.00003 -0.00001 1.91596 A100 2.17318 -0.00000 0.00006 -0.00002 0.00004 2.17322 A101 2.19356 0.00000 -0.00003 0.00000 -0.00003 2.19353 A102 2.11405 -0.00000 -0.00012 0.00005 -0.00007 2.11397 A103 1.88329 0.00000 0.00004 -0.00002 0.00003 1.88332 A104 2.28583 -0.00000 0.00007 -0.00003 0.00004 2.28587 A105 1.86408 0.00001 -0.00000 0.00001 0.00001 1.86409 A106 2.12764 -0.00000 -0.00008 0.00001 -0.00007 2.12757 A107 2.29144 -0.00000 0.00008 -0.00003 0.00005 2.29150 A108 1.90858 0.00000 -0.00001 0.00005 0.00003 1.90861 A109 1.88472 0.00000 0.00001 -0.00002 -0.00002 1.88470 A110 1.88447 -0.00000 0.00003 -0.00001 0.00003 1.88449 A111 1.92452 -0.00000 0.00004 -0.00001 0.00003 1.92455 A112 1.92239 0.00001 -0.00003 -0.00001 -0.00004 1.92235 A113 1.93814 -0.00000 -0.00003 0.00001 -0.00003 1.93811 A114 1.88366 0.00000 -0.00003 0.00002 -0.00001 1.88365 A115 1.94206 -0.00000 0.00000 -0.00003 -0.00003 1.94203 A116 1.94556 -0.00001 0.00002 -0.00001 0.00001 1.94557 A117 1.89161 -0.00000 -0.00000 -0.00001 -0.00001 1.89161 A118 1.88890 0.00000 -0.00005 0.00002 -0.00002 1.88888 A119 1.91033 0.00001 0.00005 0.00000 0.00005 1.91038 A120 1.89749 -0.00000 0.00001 0.00000 0.00001 1.89751 A121 1.93256 -0.00000 -0.00000 0.00002 0.00001 1.93257 A122 1.94728 -0.00001 0.00005 -0.00004 0.00001 1.94729 A123 1.89815 0.00000 -0.00001 0.00000 -0.00001 1.89815 A124 1.88495 0.00000 -0.00004 0.00001 -0.00002 1.88493 A125 1.90219 0.00000 -0.00001 0.00000 -0.00001 1.90219 A126 1.89684 0.00000 -0.00001 -0.00002 -0.00003 1.89681 A127 1.93972 0.00000 0.00003 -0.00003 0.00000 1.93972 A128 1.92823 -0.00000 0.00006 -0.00003 0.00003 1.92826 A129 1.88939 0.00000 -0.00002 0.00002 0.00000 1.88939 A130 1.90801 0.00000 0.00001 0.00002 0.00002 1.90803 A131 1.90105 -0.00000 -0.00007 0.00004 -0.00003 1.90102 A132 2.06983 -0.00001 0.00001 -0.00002 -0.00001 2.06982 A133 2.16738 0.00000 -0.00001 0.00003 0.00002 2.16739 A134 2.04418 0.00001 0.00000 0.00000 0.00000 2.04418 A135 2.07300 0.00000 0.00001 -0.00000 0.00000 2.07300 A136 2.12758 -0.00000 -0.00001 0.00000 -0.00001 2.12758 A137 2.08259 0.00000 -0.00000 0.00000 0.00000 2.08259 A138 2.09717 -0.00000 -0.00003 0.00001 -0.00002 2.09715 A139 2.09054 0.00000 0.00001 -0.00000 0.00001 2.09054 A140 2.09548 0.00000 0.00001 -0.00000 0.00001 2.09549 A141 2.09771 0.00000 0.00002 -0.00001 0.00001 2.09772 A142 2.08640 -0.00000 -0.00001 0.00001 -0.00001 2.08639 A143 2.09907 0.00000 -0.00000 -0.00000 -0.00000 2.09907 A144 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A145 2.09584 -0.00000 -0.00000 -0.00000 -0.00000 2.09584 A146 2.09232 -0.00000 -0.00000 -0.00000 -0.00000 2.09231 A147 2.12177 -0.00000 0.00001 -0.00000 0.00000 2.12178 A148 2.09115 0.00000 0.00000 0.00000 0.00001 2.09116 A149 2.07025 -0.00000 -0.00001 0.00000 -0.00001 2.07024 A150 3.25497 -0.00094 0.00009 -0.00001 0.00008 3.25504 A151 3.04566 -0.00059 -0.00035 -0.00014 -0.00049 3.04517 D1 -0.94988 -0.00332 -0.00047 -0.00016 -0.00062 -0.95051 D2 -2.73032 -0.00224 0.00014 -0.00008 0.00006 -2.73026 D3 2.28765 -0.00272 -0.00011 -0.00002 -0.00013 2.28751 D4 0.36117 -0.00943 0.00034 -0.00006 0.00028 0.36145 D5 3.03463 -0.00684 0.00057 0.00000 0.00057 3.03520 D6 -0.14307 -0.00077 -0.00040 0.00016 -0.00024 -0.14331 D7 2.68771 -0.00093 -0.00038 0.00004 -0.00033 2.68738 D8 -1.99377 0.00143 0.00027 0.00022 0.00049 -1.99328 D9 0.83702 0.00126 0.00029 0.00010 0.00040 0.83741 D10 1.11328 0.00009 -0.00004 0.00008 0.00004 1.11332 D11 -2.33912 -0.00007 -0.00002 -0.00003 -0.00005 -2.33917 D12 1.71502 0.00193 0.00017 0.00001 0.00018 1.71520 D13 -1.21076 0.00176 -0.00037 -0.00027 -0.00063 -1.21140 D14 -0.97222 -0.00058 -0.00008 -0.00007 -0.00015 -0.97237 D15 2.38519 -0.00075 -0.00061 -0.00035 -0.00096 2.38422 D16 0.75662 -0.00661 -0.00018 0.00018 0.00000 0.75662 D17 -0.54135 -0.00018 -0.00024 -0.00001 -0.00025 -0.54160 D18 1.47572 -0.00006 -0.00034 -0.00001 -0.00035 1.47537 D19 -2.66578 -0.00006 -0.00030 0.00002 -0.00029 -2.66607 D20 2.36080 -0.00014 -0.00010 -0.00023 -0.00032 2.36048 D21 -1.90531 -0.00001 -0.00020 -0.00023 -0.00042 -1.90574 D22 0.23637 -0.00002 -0.00016 -0.00020 -0.00036 0.23601 D23 -0.47209 0.00003 0.00017 -0.00003 0.00014 -0.47195 D24 2.87909 0.00007 0.00018 0.00002 0.00021 2.87930 D25 2.87529 -0.00001 0.00003 0.00016 0.00019 2.87549 D26 -0.05671 0.00003 0.00004 0.00022 0.00026 -0.05645 D27 0.22727 -0.00006 0.00004 0.00003 0.00007 0.22734 D28 -2.89867 -0.00007 -0.00006 -0.00008 -0.00014 -2.89881 D29 -3.12645 0.00001 0.00017 -0.00017 0.00000 -3.12645 D30 0.03080 0.00000 0.00007 -0.00027 -0.00021 0.03059 D31 -2.78312 0.00016 -0.00016 0.00004 -0.00013 -2.78324 D32 0.06136 -0.00006 -0.00014 -0.00008 -0.00022 0.06114 D33 0.54618 0.00015 -0.00031 -0.00007 -0.00038 0.54580 D34 -2.89253 -0.00007 -0.00029 -0.00019 -0.00047 -2.89300 D35 -0.04355 0.00006 0.00019 -0.00009 0.00010 -0.04345 D36 3.11572 0.00001 0.00012 0.00003 0.00015 3.11587 D37 2.92840 0.00007 0.00028 0.00004 0.00031 2.92872 D38 -0.19552 0.00002 0.00021 0.00016 0.00037 -0.19515 D39 0.11018 -0.00001 0.00026 0.00012 0.00038 0.11056 D40 -2.04975 -0.00001 0.00042 0.00004 0.00046 -2.04929 D41 2.15553 -0.00000 0.00040 0.00007 0.00047 2.15600 D42 -2.82553 -0.00001 0.00013 -0.00002 0.00011 -2.82542 D43 1.29773 -0.00002 0.00028 -0.00009 0.00019 1.29792 D44 -0.78017 -0.00001 0.00027 -0.00007 0.00020 -0.77998 D45 0.72161 -0.00002 0.00016 0.00002 0.00017 0.72178 D46 -1.32673 -0.00011 0.00016 0.00003 0.00019 -1.32654 D47 2.83721 -0.00011 0.00023 -0.00007 0.00016 2.83737 D48 -2.46354 0.00020 0.00072 0.00013 0.00085 -2.46269 D49 1.77131 0.00011 0.00072 0.00015 0.00087 1.77218 D50 -0.34794 0.00011 0.00079 0.00005 0.00084 -0.34709 D51 0.16562 0.00026 -0.00000 0.00002 0.00002 0.16564 D52 -3.13207 0.00036 0.00036 0.00025 0.00060 -3.13147 D53 -2.93946 0.00007 -0.00048 -0.00007 -0.00055 -2.94001 D54 0.04604 0.00018 -0.00012 0.00015 0.00003 0.04607 D55 0.02390 -0.00019 -0.00019 -0.00028 -0.00047 0.02343 D56 -3.13532 -0.00031 -0.00030 -0.00026 -0.00056 -3.13588 D57 3.12638 0.00000 0.00032 -0.00018 0.00014 3.12652 D58 -0.03285 -0.00012 0.00021 -0.00016 0.00005 -0.03280 D59 2.89951 -0.00000 0.00050 0.00017 0.00067 2.90018 D60 -0.04198 -0.00016 -0.00001 -0.00008 -0.00009 -0.04206 D61 -0.24457 0.00006 0.00122 0.00015 0.00136 -0.24321 D62 3.09713 -0.00011 0.00071 -0.00011 0.00061 3.09774 D63 0.02240 0.00009 0.00013 -0.00001 0.00012 0.02251 D64 -3.13512 0.00003 -0.00003 0.00011 0.00008 -3.13504 D65 -3.11693 0.00004 -0.00052 0.00001 -0.00052 -3.11745 D66 0.00874 -0.00002 -0.00069 0.00013 -0.00056 0.00818 D67 -0.07860 -0.00003 -0.00074 -0.00012 -0.00086 -0.07945 D68 2.03028 -0.00005 -0.00078 -0.00013 -0.00090 2.02937 D69 -2.16008 -0.00003 -0.00075 -0.00003 -0.00079 -2.16087 D70 3.06024 0.00003 0.00006 -0.00014 -0.00008 3.06016 D71 -1.11407 0.00002 0.00002 -0.00015 -0.00013 -1.11420 D72 0.97876 0.00004 0.00004 -0.00006 -0.00002 0.97875 D73 0.10495 0.00004 0.00038 -0.00000 0.00038 0.10533 D74 2.12312 -0.00002 0.00024 0.00003 0.00027 2.12339 D75 -2.03443 -0.00000 0.00025 0.00008 0.00033 -2.03410 D76 -2.99627 0.00004 0.00024 0.00021 0.00046 -2.99581 D77 -0.97811 -0.00002 0.00010 0.00024 0.00035 -0.97776 D78 1.14753 -0.00001 0.00011 0.00029 0.00041 1.14794 D79 -3.11683 -0.00001 0.00002 -0.00016 -0.00014 -3.11697 D80 -0.00689 0.00000 -0.00002 0.00009 0.00007 -0.00682 D81 -0.01046 -0.00001 0.00015 -0.00035 -0.00020 -0.01066 D82 3.09948 0.00000 0.00010 -0.00009 0.00001 3.09948 D83 -0.03214 0.00000 0.00006 -0.00000 0.00006 -0.03209 D84 3.11477 0.00000 -0.00014 0.00030 0.00015 3.11493 D85 -3.14064 0.00000 -0.00006 0.00017 0.00012 -3.14052 D86 0.00628 0.00000 -0.00026 0.00047 0.00022 0.00650 D87 0.01054 0.00001 0.00002 0.00009 0.00011 0.01066 D88 -3.09893 -0.00000 0.00007 -0.00017 -0.00010 -3.09903 D89 3.08133 0.00001 -0.00051 0.00021 -0.00030 3.08103 D90 -0.02814 0.00000 -0.00046 -0.00005 -0.00052 -0.02866 D91 -0.00637 -0.00001 -0.00018 0.00020 0.00002 -0.00635 D92 3.12762 -0.00000 -0.00015 0.00007 -0.00008 3.12754 D93 -3.08011 -0.00001 0.00033 0.00009 0.00042 -3.07969 D94 0.05389 -0.00000 0.00036 -0.00004 0.00031 0.05420 D95 0.10548 0.00000 0.00082 -0.00000 0.00082 0.10630 D96 2.19992 0.00000 0.00087 -0.00000 0.00087 2.20079 D97 -1.98624 -0.00000 0.00085 -0.00001 0.00084 -1.98540 D98 -3.11772 0.00001 0.00021 0.00013 0.00034 -3.11738 D99 -1.02328 0.00000 0.00026 0.00013 0.00039 -1.02289 D100 1.07374 0.00000 0.00024 0.00012 0.00036 1.07410 D101 1.14057 -0.00009 -0.00070 0.00027 -0.00043 1.14014 D102 -1.93462 -0.00009 -0.00075 0.00023 -0.00052 -1.93514 D103 -0.93679 0.00010 -0.00065 0.00027 -0.00038 -0.93717 D104 2.27120 0.00010 -0.00070 0.00023 -0.00047 2.27073 D105 -3.01455 -0.00001 -0.00058 0.00022 -0.00035 -3.01490 D106 0.19344 -0.00001 -0.00063 0.00019 -0.00044 0.19300 D107 0.00760 -0.00004 -0.00015 0.00022 0.00006 0.00767 D108 3.12945 0.00002 -0.00008 0.00008 0.00000 3.12945 D109 -3.11652 -0.00005 -0.00026 0.00010 -0.00016 -3.11669 D110 0.00533 0.00001 -0.00019 -0.00004 -0.00023 0.00510 D111 3.10337 -0.00001 0.00054 -0.00035 0.00019 3.10356 D112 -1.08343 -0.00001 0.00039 -0.00030 0.00009 -1.08334 D113 1.04471 -0.00001 0.00052 -0.00031 0.00021 1.04492 D114 -1.04009 0.00000 0.00043 -0.00028 0.00015 -1.03994 D115 1.05629 0.00000 0.00027 -0.00022 0.00005 1.05634 D116 -3.09875 0.00000 0.00040 -0.00023 0.00017 -3.09859 D117 1.05501 -0.00000 0.00037 -0.00023 0.00014 1.05515 D118 -3.13180 -0.00000 0.00021 -0.00017 0.00004 -3.13176 D119 -1.00365 -0.00000 0.00035 -0.00019 0.00016 -1.00349 D120 -3.03862 -0.00000 -0.00018 -0.00010 -0.00027 -3.03889 D121 -0.96974 -0.00001 -0.00016 -0.00009 -0.00026 -0.96999 D122 1.14694 -0.00000 -0.00023 -0.00008 -0.00031 1.14664 D123 1.09537 0.00000 -0.00004 -0.00017 -0.00021 1.09516 D124 -3.11894 0.00000 -0.00003 -0.00017 -0.00020 -3.11913 D125 -1.00226 0.00000 -0.00009 -0.00015 -0.00024 -1.00250 D126 -0.97919 -0.00001 -0.00006 -0.00021 -0.00026 -0.97946 D127 1.08969 -0.00001 -0.00004 -0.00021 -0.00025 1.08944 D128 -3.07682 -0.00001 -0.00011 -0.00019 -0.00030 -3.07711 D129 -3.00372 0.00000 -0.00054 -0.00006 -0.00060 -3.00432 D130 -0.92629 0.00000 -0.00056 -0.00004 -0.00060 -0.92689 D131 1.20471 0.00000 -0.00047 -0.00008 -0.00055 1.20416 D132 -0.92200 -0.00001 -0.00049 -0.00009 -0.00058 -0.92258 D133 1.15543 -0.00001 -0.00051 -0.00007 -0.00058 1.15485 D134 -2.99675 -0.00001 -0.00042 -0.00011 -0.00053 -2.99728 D135 1.19833 -0.00000 -0.00057 -0.00004 -0.00061 1.19772 D136 -3.00743 -0.00000 -0.00059 -0.00002 -0.00061 -3.00804 D137 -0.87642 -0.00000 -0.00050 -0.00006 -0.00056 -0.87699 D138 0.00624 0.00001 -0.00020 0.00010 -0.00010 0.00614 D139 -3.11759 0.00008 -0.00002 -0.00003 -0.00005 -3.11764 D140 3.12818 -0.00012 -0.00033 0.00013 -0.00020 3.12797 D141 0.00434 -0.00006 -0.00014 -0.00001 -0.00015 0.00419 D142 -3.03704 -0.00000 0.00005 0.00015 0.00020 -3.03683 D143 -0.96946 -0.00001 0.00006 0.00012 0.00018 -0.96927 D144 1.16964 -0.00001 0.00003 0.00013 0.00016 1.16980 D145 1.14411 0.00001 0.00019 0.00012 0.00032 1.14442 D146 -3.07150 0.00001 0.00021 0.00009 0.00030 -3.07120 D147 -0.93240 0.00001 0.00018 0.00010 0.00028 -0.93213 D148 -0.96463 -0.00000 0.00017 0.00008 0.00025 -0.96437 D149 1.10295 -0.00001 0.00019 0.00004 0.00023 1.10319 D150 -3.04113 -0.00001 0.00016 0.00005 0.00021 -3.04092 D151 3.11547 0.00000 0.00039 0.00004 0.00044 3.11590 D152 -1.08421 0.00000 0.00043 0.00003 0.00045 -1.08376 D153 1.03350 -0.00000 0.00045 -0.00002 0.00044 1.03394 D154 -1.03372 0.00000 0.00031 0.00008 0.00038 -1.03334 D155 1.04979 0.00000 0.00034 0.00006 0.00040 1.05019 D156 -3.11569 -0.00000 0.00037 0.00001 0.00038 -3.11530 D157 1.05388 0.00000 0.00029 0.00003 0.00033 1.05421 D158 3.13739 0.00000 0.00033 0.00002 0.00034 3.13773 D159 -1.02808 -0.00000 0.00035 -0.00003 0.00032 -1.02776 D160 3.11804 0.00001 0.00066 -0.00002 0.00064 3.11868 D161 -1.08048 0.00001 0.00059 0.00005 0.00063 -1.07985 D162 1.03848 0.00001 0.00075 -0.00002 0.00073 1.03921 D163 1.00227 -0.00001 0.00064 0.00001 0.00064 1.00291 D164 3.08693 -0.00000 0.00057 0.00007 0.00064 3.08757 D165 -1.07729 -0.00001 0.00073 0.00000 0.00073 -1.07656 D166 -1.09330 -0.00000 0.00059 0.00004 0.00063 -1.09267 D167 0.99136 0.00000 0.00053 0.00010 0.00063 0.99199 D168 3.11033 -0.00000 0.00069 0.00003 0.00072 3.11105 D169 0.00007 0.00000 0.00027 -0.00041 -0.00015 -0.00007 D170 -3.13293 -0.00001 0.00023 -0.00026 -0.00003 -3.13296 D171 -3.13548 0.00001 0.00004 -0.00007 -0.00003 -3.13552 D172 0.01469 -0.00000 0.00001 0.00008 0.00009 0.01478 D173 3.12819 0.00000 -0.00021 -0.00001 -0.00021 3.12797 D174 -1.08172 0.00000 -0.00022 -0.00002 -0.00024 -1.08196 D175 1.05618 0.00000 -0.00014 -0.00004 -0.00018 1.05599 D176 1.05835 0.00000 -0.00023 0.00000 -0.00023 1.05812 D177 3.13162 0.00000 -0.00025 -0.00001 -0.00026 3.13137 D178 -1.01366 0.00000 -0.00017 -0.00003 -0.00020 -1.01386 D179 -1.08675 0.00000 -0.00020 0.00001 -0.00019 -1.08693 D180 0.98653 0.00000 -0.00021 -0.00000 -0.00022 0.98632 D181 3.12443 0.00000 -0.00013 -0.00003 -0.00016 3.12427 D182 -3.12357 -0.00000 0.00013 -0.00014 -0.00001 -3.12359 D183 -1.03929 -0.00000 0.00012 -0.00012 -0.00000 -1.03929 D184 1.08267 -0.00000 0.00014 -0.00013 0.00000 1.08268 D185 -1.03920 -0.00000 0.00014 -0.00010 0.00004 -1.03916 D186 1.04509 -0.00000 0.00013 -0.00009 0.00005 1.04513 D187 -3.11613 -0.00000 0.00015 -0.00010 0.00005 -3.11608 D188 1.09665 0.00000 0.00010 -0.00012 -0.00002 1.09664 D189 -3.10225 0.00000 0.00010 -0.00010 -0.00001 -3.10225 D190 -0.98028 0.00000 0.00011 -0.00011 0.00000 -0.98028 D191 -3.12257 0.00000 0.00037 0.00008 0.00046 -3.12211 D192 -1.04515 0.00000 0.00036 0.00008 0.00045 -1.04470 D193 1.06726 0.00000 0.00034 0.00009 0.00043 1.06770 D194 1.07763 -0.00000 0.00039 0.00004 0.00043 1.07806 D195 -3.12814 -0.00000 0.00038 0.00004 0.00042 -3.12772 D196 -1.01573 -0.00000 0.00036 0.00005 0.00040 -1.01532 D197 -1.05946 -0.00000 0.00038 0.00005 0.00044 -1.05902 D198 1.01796 0.00000 0.00037 0.00005 0.00042 1.01838 D199 3.13037 -0.00000 0.00035 0.00006 0.00041 3.13078 D200 0.04446 0.00000 -0.00003 -0.00004 -0.00007 0.04439 D201 -3.09143 0.00000 -0.00002 -0.00008 -0.00010 -3.09153 D202 3.12434 0.00000 0.00002 -0.00000 0.00001 3.12435 D203 -0.01155 0.00000 0.00003 -0.00005 -0.00002 -0.01156 D204 3.08754 -0.00000 0.00002 0.00009 0.00011 3.08765 D205 -0.04800 -0.00000 0.00002 0.00007 0.00009 -0.04791 D206 0.01145 -0.00000 -0.00003 0.00006 0.00002 0.01147 D207 -3.12409 -0.00000 -0.00003 0.00003 0.00000 -3.12408 D208 -3.14017 0.00000 -0.00004 0.00003 -0.00001 -3.14018 D209 0.00371 0.00000 -0.00002 0.00003 0.00001 0.00372 D210 0.00716 -0.00000 -0.00003 -0.00001 -0.00004 0.00712 D211 -3.13215 -0.00000 -0.00001 -0.00001 -0.00002 -3.13216 D212 -3.14039 -0.00000 0.00004 -0.00004 -0.00000 -3.14039 D213 0.00463 -0.00000 0.00001 -0.00002 -0.00001 0.00461 D214 0.00348 -0.00000 0.00006 -0.00004 0.00002 0.00350 D215 -3.13468 -0.00000 0.00003 -0.00002 0.00001 -3.13467 D216 3.13453 0.00000 -0.00000 -0.00000 -0.00000 3.13453 D217 -0.00469 0.00000 -0.00001 0.00003 0.00002 -0.00467 D218 -0.00363 0.00000 -0.00003 0.00001 -0.00002 -0.00365 D219 3.14033 0.00000 -0.00004 0.00005 0.00001 3.14034 D220 -0.00359 -0.00000 0.00003 -0.00005 -0.00002 -0.00362 D221 3.13201 0.00000 0.00002 -0.00003 -0.00000 3.13201 D222 3.14036 0.00000 0.00001 -0.00002 -0.00000 3.14036 D223 -0.00721 0.00000 0.00001 0.00001 0.00002 -0.00720 Item Value Threshold Converged? Maximum Force 0.009433 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.004159 0.001800 NO RMS Displacement 0.000806 0.001200 YES Predicted change in Energy=-3.566477D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.777382 -0.647866 0.112597 2 16 0 -1.705844 0.602925 -1.539680 3 16 0 -4.461225 -0.277183 0.014649 4 16 0 -3.686645 0.974152 1.438982 5 16 0 -1.897822 0.074359 1.921873 6 7 0 1.739611 -0.295815 1.161204 7 7 0 0.779589 -1.680435 2.553480 8 7 0 1.616505 -0.658472 -1.321830 9 7 0 0.279085 -2.037112 -2.355601 10 7 0 1.384468 1.693935 -0.426406 11 7 0 0.136827 3.473125 -0.144625 12 5 0 2.139338 0.318057 -0.218403 13 6 0 0.616086 -1.056023 1.348845 14 6 0 2.562570 -0.391361 2.278023 15 1 0 3.503592 0.145066 2.347756 16 6 0 1.966748 -1.245825 3.148301 17 1 0 2.283663 -1.595866 4.124108 18 6 0 0.014386 -2.837799 3.127139 19 6 0 -0.963582 -3.405191 2.093564 20 1 0 -1.467607 -4.271573 2.549996 21 1 0 -1.723515 -2.675188 1.782783 22 1 0 -0.409610 -3.751295 1.204733 23 6 0 -0.706477 -2.397767 4.410297 24 1 0 -1.175540 -3.278774 4.876761 25 1 0 0.012507 -1.972084 5.130094 26 1 0 -1.481950 -1.651064 4.189668 27 6 0 1.029805 -3.951993 3.464399 28 1 0 0.470516 -4.855426 3.751784 29 1 0 1.653086 -4.187039 2.586580 30 1 0 1.684075 -3.682052 4.306741 31 6 0 0.392614 -1.255180 -1.246045 32 6 0 2.243188 -1.020851 -2.507801 33 1 0 3.225625 -0.647371 -2.780072 34 6 0 1.414528 -1.884494 -3.152995 35 1 0 1.535925 -2.411284 -4.093103 36 6 0 -0.836786 -2.951391 -2.753253 37 6 0 -1.914806 -3.037306 -1.667218 38 1 0 -2.638694 -3.805231 -1.984125 39 1 0 -1.487588 -3.341749 -0.700579 40 1 0 -2.448733 -2.085732 -1.541120 41 6 0 -1.464742 -2.426216 -4.055778 42 1 0 -2.269606 -3.111208 -4.366404 43 1 0 -1.891266 -1.423920 -3.890621 44 1 0 -0.723481 -2.375940 -4.869616 45 6 0 -0.240169 -4.355930 -2.966528 46 1 0 -1.050018 -5.050763 -3.237370 47 1 0 0.505289 -4.371569 -3.776180 48 1 0 0.235617 -4.713535 -2.038331 49 6 0 0.612291 2.359409 0.436436 50 1 0 0.384687 2.024099 1.443238 51 6 0 1.393600 2.403150 -1.613336 52 1 0 1.959136 2.052591 -2.472989 53 6 0 0.617757 3.513673 -1.444710 54 1 0 0.360700 4.317211 -2.125998 55 6 0 -0.821406 4.469801 0.433193 56 6 0 -1.094972 4.120206 1.898440 57 1 0 -1.787948 4.872601 2.302235 58 1 0 -1.566119 3.128417 1.991537 59 1 0 -0.170764 4.145450 2.498632 60 6 0 -0.178585 5.861502 0.329078 61 1 0 -0.865185 6.601351 0.767453 62 1 0 0.774521 5.892848 0.880029 63 1 0 0.003907 6.145766 -0.718926 64 6 0 -2.125021 4.401351 -0.379888 65 1 0 -2.831145 5.144179 0.022667 66 1 0 -1.944228 4.636687 -1.441318 67 1 0 -2.572151 3.396720 -0.307756 68 6 0 3.746101 0.518155 -0.313551 69 6 0 4.572107 -0.628678 -0.306827 70 1 0 4.100209 -1.619795 -0.280184 71 6 0 5.966794 -0.534729 -0.326327 72 1 0 6.578681 -1.441246 -0.321816 73 6 0 6.580116 0.727334 -0.348921 74 1 0 7.670373 0.808630 -0.365389 75 6 0 5.787232 1.879523 -0.346064 76 1 0 6.256801 2.867256 -0.356875 77 6 0 4.387420 1.770585 -0.326412 78 1 0 3.789789 2.688703 -0.315380 79 16 0 -3.767646 0.542735 -1.733904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0862106 0.0720526 0.0621511 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7407.9168088587 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187243 LenP2D= 359364. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.46D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000099 0.000067 -0.000019 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73507500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3694. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 4865 2809. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3694. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3544 2. Error on total polarization charges = 0.02438 SCF Done: E(RMN15L) = -4904.30946722 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187243 LenP2D= 359364. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000091540 0.000774431 -0.000710768 2 16 -0.001980867 0.000414005 -0.000529213 3 16 -0.000744972 0.000851555 -0.002851002 4 16 0.001068283 -0.000897248 -0.000020905 5 16 0.000080657 -0.000040823 0.001430638 6 7 0.000002080 0.000013975 0.000016161 7 7 -0.000009267 0.000002784 0.000047418 8 7 -0.000037662 -0.000063080 0.000008752 9 7 0.000058330 0.000017791 -0.000041043 10 7 -0.000040401 0.000012925 0.000002970 11 7 -0.000018781 -0.000011536 0.000021775 12 5 -0.000000524 0.000013168 -0.000016845 13 6 0.000531895 -0.000062099 -0.000051406 14 6 -0.000036000 -0.000037518 0.000006547 15 1 0.000021621 0.000046853 -0.000021856 16 6 0.000019672 -0.000062367 -0.000021433 17 1 -0.000015207 0.000047661 0.000026842 18 6 -0.000007253 0.000014943 -0.000014003 19 6 0.000013199 0.000025744 -0.000004216 20 1 -0.000007694 -0.000008117 0.000041639 21 1 -0.000021338 -0.000026075 -0.000025982 22 1 0.000016141 0.000007047 -0.000008992 23 6 0.000002293 -0.000011889 -0.000001586 24 1 -0.000005571 -0.000010703 0.000026193 25 1 0.000000068 0.000051225 -0.000000848 26 1 -0.000005409 -0.000006491 -0.000006578 27 6 -0.000018932 0.000015610 -0.000026108 28 1 -0.000010808 -0.000022452 0.000040831 29 1 0.000039853 -0.000005081 -0.000006746 30 1 -0.000004856 0.000012272 0.000001600 31 6 -0.000018134 -0.000190986 0.000195328 32 6 -0.000030992 -0.000011617 0.000013153 33 1 0.000037542 0.000039453 -0.000022828 34 6 -0.000046392 0.000022721 -0.000001858 35 1 0.000056696 -0.000030556 0.000009146 36 6 -0.000015235 0.000018082 -0.000000246 37 6 0.000008842 0.000003600 -0.000002688 38 1 0.000010643 -0.000024913 0.000019559 39 1 0.000000983 0.000008696 0.000004944 40 1 -0.000021395 -0.000006069 -0.000022511 41 6 0.000002735 0.000014837 0.000020382 42 1 -0.000001048 -0.000032099 0.000014549 43 1 -0.000028500 0.000009012 -0.000027640 44 1 0.000029185 0.000001702 -0.000017693 45 6 -0.000008586 0.000012951 -0.000008131 46 1 -0.000005525 -0.000035054 0.000022703 47 1 0.000037955 0.000004485 -0.000019404 48 1 -0.000009862 0.000026699 0.000005315 49 6 0.000064642 -0.000016939 -0.000056951 50 1 -0.000039532 0.000021889 0.000039533 51 6 -0.000036210 0.000039437 0.000007162 52 1 0.000059078 -0.000009784 -0.000009114 53 6 -0.000016036 0.000000480 0.000053531 54 1 0.000009199 -0.000026586 -0.000051747 55 6 0.000010916 0.000001653 0.000000546 56 6 0.000019924 -0.000003235 -0.000012150 57 1 -0.000037003 -0.000010797 -0.000014540 58 1 -0.000000243 -0.000006438 0.000023692 59 1 0.000009971 0.000031410 0.000002285 60 6 0.000001415 -0.000001025 0.000020233 61 1 -0.000035929 -0.000004849 -0.000010527 62 1 0.000005452 0.000033507 0.000004954 63 1 0.000023134 -0.000017607 -0.000017804 64 6 0.000009471 0.000026992 -0.000018612 65 1 -0.000031058 -0.000004928 -0.000011189 66 1 0.000023310 -0.000011011 -0.000017168 67 1 0.000003819 -0.000016270 0.000033666 68 6 0.000006103 -0.000011109 0.000010647 69 6 -0.000005908 0.000013704 -0.000048146 70 1 0.000001929 -0.000027246 0.000046688 71 6 -0.000031651 -0.000017462 -0.000028933 72 1 0.000037775 0.000016195 0.000040705 73 6 -0.000032175 -0.000035498 -0.000007232 74 1 0.000031902 0.000045423 -0.000007035 75 6 0.000001263 -0.000024622 0.000045855 76 1 -0.000001879 0.000026569 -0.000050458 77 6 0.000025469 0.000016561 0.000033402 78 1 -0.000033809 -0.000017036 -0.000042527 79 16 0.000977659 -0.000898834 0.002547317 ------------------------------------------------------------------- Cartesian Forces: Max 0.002851002 RMS 0.000341566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009447460 RMS 0.000827121 Search for a local minimum. Step number 33 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -4.35D-07 DEPred=-3.57D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 5.70D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 1 1 1 1 -1 1 1 0 1 -1 1 0 -1 1 -1 ITU= 0 0 0 -1 1 -1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00254 0.00333 0.00335 0.00352 0.00410 Eigenvalues --- 0.00424 0.00433 0.00475 0.00528 0.00574 Eigenvalues --- 0.00673 0.00805 0.00905 0.01121 0.01207 Eigenvalues --- 0.01285 0.01356 0.01476 0.01541 0.01736 Eigenvalues --- 0.01826 0.01946 0.02017 0.02139 0.02186 Eigenvalues --- 0.02221 0.02246 0.02254 0.02282 0.02318 Eigenvalues --- 0.02332 0.02339 0.02478 0.02484 0.02521 Eigenvalues --- 0.02550 0.02592 0.02593 0.02621 0.02636 Eigenvalues --- 0.03300 0.03408 0.03850 0.04126 0.04561 Eigenvalues --- 0.04693 0.04922 0.05059 0.05351 0.05366 Eigenvalues --- 0.05439 0.05470 0.05510 0.05512 0.05518 Eigenvalues --- 0.05564 0.05581 0.05616 0.05651 0.05726 Eigenvalues --- 0.05756 0.05774 0.05811 0.05832 0.05846 Eigenvalues --- 0.05862 0.05877 0.05952 0.06052 0.06053 Eigenvalues --- 0.06094 0.06167 0.06419 0.06721 0.07221 Eigenvalues --- 0.08271 0.08968 0.10786 0.11810 0.12758 Eigenvalues --- 0.13662 0.14039 0.14685 0.15221 0.15379 Eigenvalues --- 0.15467 0.15594 0.15792 0.15825 0.15907 Eigenvalues --- 0.15938 0.15958 0.15978 0.15988 0.15995 Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16004 0.16010 0.16014 0.16018 0.16032 Eigenvalues --- 0.16035 0.16049 0.16066 0.16108 0.16110 Eigenvalues --- 0.16196 0.16246 0.16319 0.16391 0.16487 Eigenvalues --- 0.16872 0.17031 0.17643 0.18551 0.18801 Eigenvalues --- 0.19965 0.21333 0.21999 0.22021 0.22123 Eigenvalues --- 0.22750 0.22930 0.23076 0.23450 0.23529 Eigenvalues --- 0.23659 0.24307 0.24403 0.24571 0.25213 Eigenvalues --- 0.26025 0.26285 0.26788 0.27713 0.28804 Eigenvalues --- 0.28958 0.29148 0.29301 0.29416 0.29784 Eigenvalues --- 0.29941 0.30058 0.30130 0.30231 0.30936 Eigenvalues --- 0.31187 0.32273 0.32418 0.33179 0.33399 Eigenvalues --- 0.34850 0.37635 0.40365 0.41357 0.42182 Eigenvalues --- 0.42761 0.44311 0.44422 0.46654 0.46794 Eigenvalues --- 0.47107 0.47962 0.48007 0.48454 0.49321 Eigenvalues --- 0.49755 0.50641 0.51070 0.51113 0.51160 Eigenvalues --- 0.51253 0.51305 0.51314 0.51328 0.51338 Eigenvalues --- 0.51347 0.51353 0.51359 0.51385 0.51390 Eigenvalues --- 0.51396 0.51399 0.51415 0.51431 0.51454 Eigenvalues --- 0.51469 0.51472 0.51506 0.51543 0.51569 Eigenvalues --- 0.51692 0.51784 0.51933 0.53565 0.54077 Eigenvalues --- 0.55005 0.56097 0.56503 0.57285 0.57603 Eigenvalues --- 0.57608 0.57627 0.57647 0.57670 0.57693 Eigenvalues --- 0.57704 0.57727 0.57742 0.57811 0.57871 Eigenvalues --- 0.58649 0.67398 0.93229 1.28148 5.35626 Eigenvalues --- 809.16862 Eigenvalue 231 is 8.09D+02 Eigenvector: D4 D5 D16 A6 A7 1 0.53160 0.38484 0.38237 0.35380 -0.32507 D1 A2 D3 A1 D2 1 0.18032 -0.15389 0.15270 0.13082 0.12513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.68341355D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35342 0.36929 -0.66945 -0.21767 0.06572 RFO-DIIS coefs: 0.11536 0.01994 -0.06693 0.02788 0.00244 Iteration 1 RMS(Cart)= 0.00079819 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29119 -0.00127 -0.00019 -0.00008 -0.00026 4.29093 R2 4.24683 -0.00045 -0.00000 -0.00003 -0.00003 4.24680 R3 3.60371 -0.00012 -0.00009 0.00003 -0.00005 3.60366 R4 3.57734 0.00003 -0.00029 0.00003 -0.00026 3.57708 R5 3.91514 0.00035 0.00021 0.00005 0.00026 3.91540 R6 3.87027 -0.00202 -0.00006 0.00001 -0.00005 3.87021 R7 3.89242 0.00111 0.00006 0.00004 0.00010 3.89253 R8 2.95181 0.00029 0.00002 -0.00001 0.00001 2.95182 R9 2.58791 0.00024 0.00002 -0.00000 0.00002 2.58794 R10 2.62779 0.00001 0.00005 -0.00002 0.00003 2.62783 R11 2.58262 0.00004 -0.00003 0.00002 -0.00000 2.58261 R12 2.64024 0.00001 0.00006 -0.00000 0.00006 2.64030 R13 2.83718 0.00001 -0.00005 -0.00001 -0.00006 2.83712 R14 2.95458 -0.00015 -0.00001 0.00008 0.00007 2.95464 R15 2.57704 -0.00023 -0.00005 -0.00000 -0.00005 2.57699 R16 2.62568 -0.00001 0.00005 -0.00000 0.00005 2.62573 R17 2.57407 0.00003 -0.00007 0.00005 -0.00002 2.57405 R18 2.63775 0.00001 0.00004 0.00001 0.00005 2.63780 R19 2.82778 -0.00000 -0.00008 0.00001 -0.00007 2.82771 R20 2.99158 0.00000 -0.00005 -0.00001 -0.00005 2.99153 R21 2.52376 -0.00001 0.00009 -0.00004 0.00005 2.52381 R22 2.61293 0.00000 0.00000 -0.00001 -0.00001 2.61292 R23 2.53819 0.00001 0.00005 -0.00004 0.00001 2.53820 R24 2.62063 -0.00000 0.00003 0.00000 0.00003 2.62067 R25 2.83172 -0.00001 0.00002 -0.00001 0.00001 2.83173 R26 3.06507 -0.00001 0.00003 0.00000 0.00003 3.06511 R27 2.05115 0.00006 0.00001 -0.00003 -0.00002 2.05113 R28 2.56509 0.00005 -0.00002 -0.00002 -0.00003 2.56505 R29 2.04856 0.00006 0.00000 -0.00003 -0.00003 2.04853 R30 2.89482 0.00000 -0.00001 -0.00004 -0.00005 2.89477 R31 2.90291 0.00002 0.00000 0.00003 0.00004 2.90294 R32 2.91915 0.00001 -0.00001 0.00002 0.00002 2.91917 R33 2.08126 0.00004 0.00005 -0.00003 0.00002 2.08128 R34 2.07611 0.00004 0.00002 -0.00002 -0.00000 2.07611 R35 2.08444 0.00001 0.00007 -0.00005 0.00002 2.08446 R36 2.08194 0.00003 0.00002 -0.00004 -0.00002 2.08193 R37 2.08406 0.00005 0.00003 -0.00003 0.00000 2.08406 R38 2.07664 0.00001 0.00005 -0.00004 0.00001 2.07664 R39 2.08006 0.00005 0.00003 -0.00003 0.00001 2.08007 R40 2.08238 0.00004 0.00002 -0.00003 -0.00001 2.08237 R41 2.07911 0.00001 0.00004 -0.00005 -0.00000 2.07911 R42 2.05172 0.00006 0.00000 -0.00003 -0.00003 2.05170 R43 2.56949 0.00000 0.00002 -0.00003 -0.00001 2.56948 R44 2.04933 0.00006 0.00001 -0.00002 -0.00002 2.04931 R45 2.89627 0.00001 -0.00001 0.00002 0.00001 2.89627 R46 2.90718 0.00001 -0.00007 0.00006 -0.00002 2.90716 R47 2.91175 0.00001 0.00007 -0.00003 0.00004 2.91179 R48 2.08226 0.00003 0.00005 -0.00004 0.00001 2.08227 R49 2.07835 0.00001 0.00004 -0.00006 -0.00002 2.07833 R50 2.07567 0.00003 0.00002 -0.00005 -0.00003 2.07564 R51 2.08171 0.00004 0.00003 -0.00003 -0.00000 2.08170 R52 2.08196 0.00004 0.00000 -0.00002 -0.00002 2.08194 R53 2.08241 0.00003 0.00003 -0.00003 0.00000 2.08241 R54 2.08042 0.00004 0.00006 -0.00003 0.00003 2.08045 R55 2.07998 0.00004 0.00001 -0.00003 -0.00002 2.07996 R56 2.08368 0.00003 0.00004 -0.00003 0.00001 2.08369 R57 2.05093 0.00006 0.00001 -0.00003 -0.00002 2.05091 R58 2.05427 0.00006 0.00002 -0.00003 -0.00001 2.05426 R59 2.57976 -0.00000 -0.00004 0.00001 -0.00003 2.57972 R60 2.04920 0.00006 0.00001 -0.00003 -0.00002 2.04919 R61 2.89320 0.00001 0.00001 0.00001 0.00001 2.89321 R62 2.90360 0.00001 -0.00002 0.00002 -0.00001 2.90360 R63 2.90625 0.00000 0.00002 -0.00001 0.00001 2.90626 R64 2.07815 0.00004 0.00004 -0.00003 0.00001 2.07817 R65 2.08238 0.00002 0.00003 -0.00003 -0.00000 2.08238 R66 2.08301 0.00003 0.00003 -0.00004 -0.00001 2.08301 R67 2.07953 0.00004 0.00003 -0.00003 -0.00001 2.07952 R68 2.08122 0.00003 0.00003 -0.00003 -0.00000 2.08122 R69 2.08078 0.00003 0.00003 -0.00003 -0.00000 2.08077 R70 2.08081 0.00003 0.00006 -0.00004 0.00002 2.08083 R71 2.08273 0.00003 0.00004 -0.00003 0.00001 2.08275 R72 2.08249 0.00004 -0.00005 -0.00002 -0.00006 2.08242 R73 2.67084 -0.00000 0.00001 0.00001 0.00001 2.67086 R74 2.65911 0.00001 0.00001 -0.00001 -0.00000 2.65910 R75 2.07501 0.00005 0.00003 -0.00004 -0.00001 2.07500 R76 2.64181 0.00001 0.00000 -0.00001 -0.00001 2.64180 R77 2.06681 0.00006 0.00001 -0.00003 -0.00002 2.06679 R78 2.65201 0.00002 0.00004 -0.00002 0.00001 2.65202 R79 2.06624 0.00006 0.00002 -0.00003 -0.00002 2.06622 R80 2.64306 0.00000 0.00001 -0.00001 -0.00000 2.64306 R81 2.06684 0.00006 0.00002 -0.00003 -0.00002 2.06682 R82 2.65352 0.00000 0.00003 -0.00001 0.00002 2.65354 R83 2.07029 0.00006 0.00002 -0.00004 -0.00002 2.07026 A1 1.77718 -0.00224 -0.00005 0.00004 -0.00001 1.77718 A2 2.66453 0.00273 0.00038 -0.00001 0.00038 2.66491 A3 1.47786 0.00129 0.00026 -0.00011 0.00015 1.47801 A4 1.48186 0.00079 -0.00017 0.00000 -0.00016 1.48170 A5 1.51575 -0.00010 -0.00011 0.00006 -0.00005 1.51571 A6 2.04778 -0.00615 0.00001 0.00002 0.00003 2.04781 A7 1.79732 0.00578 -0.00011 0.00001 -0.00010 1.79722 A8 1.96560 -0.00031 0.00002 -0.00007 -0.00005 1.96555 A9 2.15211 0.00019 -0.00004 0.00001 -0.00003 2.15208 A10 2.19555 -0.00007 0.00009 -0.00005 0.00004 2.19559 A11 1.91489 -0.00011 -0.00003 0.00001 -0.00002 1.91487 A12 1.91218 -0.00006 -0.00003 0.00001 -0.00002 1.91216 A13 2.24980 0.00006 -0.00006 0.00004 -0.00001 2.24979 A14 2.10620 0.00000 0.00012 -0.00001 0.00011 2.10631 A15 2.13434 -0.00016 -0.00010 -0.00002 -0.00012 2.13422 A16 2.23250 0.00009 0.00015 0.00001 0.00016 2.23266 A17 1.91569 0.00008 -0.00003 0.00001 -0.00002 1.91568 A18 1.91216 -0.00002 -0.00005 0.00001 -0.00004 1.91212 A19 2.25151 0.00004 -0.00009 0.00012 0.00003 2.25155 A20 2.11951 -0.00002 0.00014 -0.00013 0.00001 2.11952 A21 2.24450 0.00006 0.00001 -0.00004 -0.00003 2.24446 A22 2.15967 -0.00007 0.00001 0.00003 0.00004 2.15971 A23 1.87846 0.00000 -0.00002 0.00001 -0.00001 1.87845 A24 1.88288 -0.00000 0.00001 -0.00002 -0.00001 1.88288 A25 2.22819 0.00002 0.00002 -0.00002 0.00000 2.22820 A26 2.16979 -0.00002 -0.00005 0.00003 -0.00002 2.16977 A27 1.86742 -0.00015 -0.00011 0.00009 -0.00002 1.86740 A28 1.91302 0.00011 0.00005 -0.00004 0.00001 1.91302 A29 1.93242 0.00003 0.00012 -0.00008 0.00003 1.93246 A30 1.86570 0.00015 -0.00006 -0.00005 -0.00011 1.86560 A31 1.94649 -0.00004 0.00005 -0.00003 0.00003 1.94652 A32 1.93632 -0.00009 -0.00006 0.00011 0.00005 1.93637 A33 1.97344 -0.00039 0.00002 -0.00009 -0.00007 1.97336 A34 2.42892 0.00030 -0.00004 0.00010 0.00006 2.42899 A35 1.85068 0.00007 0.00004 -0.00002 0.00002 1.85070 A36 2.13025 -0.00002 -0.00006 0.00002 -0.00004 2.13021 A37 1.87382 0.00004 -0.00001 0.00001 0.00001 1.87382 A38 2.27899 -0.00003 0.00006 -0.00004 0.00003 2.27902 A39 1.87112 0.00006 0.00002 -0.00001 0.00001 1.87113 A40 2.13080 -0.00002 -0.00010 0.00006 -0.00004 2.13076 A41 2.28110 -0.00004 0.00007 -0.00004 0.00003 2.28113 A42 1.93168 -0.00001 0.00002 -0.00012 -0.00010 1.93159 A43 1.91507 0.00001 -0.00001 0.00003 0.00002 1.91509 A44 1.88011 0.00000 0.00006 0.00005 0.00011 1.88023 A45 1.94992 0.00001 -0.00005 0.00002 -0.00002 1.94990 A46 1.87528 -0.00000 0.00005 -0.00002 0.00002 1.87531 A47 1.90997 -0.00001 -0.00007 0.00004 -0.00003 1.90994 A48 1.87959 0.00000 0.00002 -0.00002 0.00001 1.87960 A49 1.96746 0.00000 -0.00008 0.00004 -0.00004 1.96743 A50 1.91695 -0.00002 0.00004 -0.00007 -0.00002 1.91692 A51 1.90010 0.00000 -0.00007 0.00005 -0.00002 1.90007 A52 1.89331 0.00001 -0.00003 0.00001 -0.00002 1.89329 A53 1.90492 0.00000 0.00012 -0.00002 0.00009 1.90501 A54 1.90117 -0.00000 0.00001 -0.00002 -0.00000 1.90117 A55 1.92817 -0.00001 -0.00007 0.00003 -0.00004 1.92813 A56 1.93701 0.00000 0.00000 -0.00002 -0.00001 1.93700 A57 1.88587 0.00000 0.00003 0.00000 0.00003 1.88590 A58 1.90491 0.00000 0.00003 -0.00001 0.00002 1.90493 A59 1.90585 0.00001 -0.00001 0.00001 0.00001 1.90585 A60 1.89126 -0.00001 -0.00001 0.00000 -0.00001 1.89125 A61 1.93021 -0.00000 0.00005 -0.00002 0.00002 1.93024 A62 1.96177 0.00000 0.00001 0.00002 0.00003 1.96179 A63 1.89685 0.00000 -0.00003 0.00000 -0.00003 1.89683 A64 1.87931 0.00000 -0.00005 0.00001 -0.00005 1.87927 A65 1.90273 0.00000 0.00003 -0.00001 0.00002 1.90275 A66 2.04226 0.00009 0.00011 -0.00004 0.00007 2.04233 A67 2.37067 -0.00007 -0.00010 0.00010 0.00000 2.37067 A68 1.85533 -0.00000 0.00008 -0.00003 0.00005 1.85539 A69 2.13229 0.00002 -0.00006 0.00003 -0.00004 2.13226 A70 1.87109 -0.00004 -0.00002 0.00002 -0.00000 1.87108 A71 2.27964 0.00002 0.00008 -0.00004 0.00004 2.27968 A72 1.86933 -0.00002 0.00001 -0.00001 0.00001 1.86934 A73 2.13314 0.00001 -0.00005 0.00003 -0.00002 2.13312 A74 2.28057 0.00001 0.00004 -0.00002 0.00001 2.28059 A75 1.95030 0.00002 0.00003 0.00005 0.00009 1.95039 A76 1.89737 -0.00001 -0.00016 0.00003 -0.00012 1.89725 A77 1.88072 -0.00002 0.00014 -0.00012 0.00002 1.88074 A78 1.90920 -0.00002 -0.00003 0.00001 -0.00003 1.90917 A79 1.89582 -0.00000 -0.00010 0.00001 -0.00009 1.89573 A80 1.93054 0.00002 0.00012 0.00001 0.00014 1.93068 A81 1.87272 -0.00001 0.00007 -0.00008 -0.00002 1.87270 A82 1.94453 -0.00000 -0.00011 0.00005 -0.00006 1.94447 A83 1.95486 0.00001 0.00000 0.00003 0.00004 1.95490 A84 1.89131 0.00001 0.00000 -0.00000 0.00000 1.89131 A85 1.89382 0.00000 0.00001 0.00002 0.00003 1.89385 A86 1.90470 0.00000 0.00004 -0.00002 0.00002 1.90472 A87 1.90149 0.00001 0.00002 0.00004 0.00006 1.90155 A88 1.91949 -0.00002 -0.00005 -0.00008 -0.00013 1.91936 A89 1.94582 0.00001 -0.00000 0.00005 0.00005 1.94587 A90 1.90193 0.00000 0.00005 -0.00002 0.00002 1.90195 A91 1.88767 -0.00000 -0.00002 0.00001 -0.00001 1.88766 A92 1.90670 0.00000 0.00001 -0.00000 0.00001 1.90671 A93 1.90132 0.00000 0.00000 -0.00000 0.00000 1.90132 A94 1.95736 -0.00001 0.00003 0.00001 0.00004 1.95741 A95 1.92431 -0.00001 0.00003 -0.00008 -0.00005 1.92425 A96 1.88418 0.00001 -0.00003 0.00004 0.00001 1.88419 A97 1.89634 0.00001 -0.00008 0.00003 -0.00004 1.89630 A98 1.89903 0.00001 0.00004 -0.00001 0.00004 1.89907 A99 1.91596 -0.00000 -0.00003 0.00002 -0.00001 1.91595 A100 2.17322 -0.00000 0.00005 -0.00001 0.00004 2.17326 A101 2.19353 0.00000 -0.00002 -0.00001 -0.00003 2.19350 A102 2.11397 0.00001 -0.00009 0.00005 -0.00004 2.11394 A103 1.88332 0.00000 0.00004 -0.00003 0.00002 1.88334 A104 2.28587 -0.00001 0.00004 -0.00002 0.00002 2.28589 A105 1.86409 -0.00000 -0.00001 0.00001 0.00001 1.86410 A106 2.12757 0.00001 -0.00006 0.00003 -0.00004 2.12753 A107 2.29150 -0.00001 0.00007 -0.00004 0.00003 2.29152 A108 1.90861 -0.00000 -0.00005 0.00003 -0.00002 1.90859 A109 1.88470 0.00001 0.00001 0.00001 0.00002 1.88473 A110 1.88449 -0.00000 0.00004 -0.00005 -0.00001 1.88448 A111 1.92455 -0.00001 0.00004 -0.00002 0.00003 1.92458 A112 1.92235 0.00002 -0.00002 -0.00001 -0.00002 1.92232 A113 1.93811 -0.00000 -0.00002 0.00003 0.00001 1.93813 A114 1.88365 0.00000 -0.00002 0.00003 0.00001 1.88367 A115 1.94203 0.00000 -0.00000 -0.00004 -0.00004 1.94199 A116 1.94557 -0.00001 -0.00001 -0.00001 -0.00002 1.94555 A117 1.89161 -0.00000 -0.00003 0.00002 -0.00001 1.89160 A118 1.88888 0.00001 -0.00001 0.00001 0.00000 1.88888 A119 1.91038 0.00000 0.00006 -0.00001 0.00005 1.91043 A120 1.89751 -0.00001 -0.00000 -0.00000 -0.00000 1.89750 A121 1.93257 0.00000 0.00000 0.00001 0.00002 1.93259 A122 1.94729 -0.00000 0.00003 -0.00002 0.00001 1.94730 A123 1.89815 0.00000 -0.00001 0.00000 -0.00000 1.89815 A124 1.88493 0.00000 -0.00002 0.00001 -0.00002 1.88491 A125 1.90219 0.00000 0.00001 -0.00000 0.00000 1.90219 A126 1.89681 0.00000 0.00001 -0.00003 -0.00001 1.89680 A127 1.93972 -0.00000 0.00001 -0.00003 -0.00002 1.93970 A128 1.92826 -0.00000 0.00001 -0.00000 0.00001 1.92826 A129 1.88939 0.00000 0.00000 0.00002 0.00002 1.88941 A130 1.90803 0.00000 0.00001 0.00001 0.00002 1.90805 A131 1.90102 0.00000 -0.00005 0.00003 -0.00002 1.90100 A132 2.06982 -0.00000 0.00001 -0.00000 0.00001 2.06983 A133 2.16739 -0.00000 -0.00002 0.00002 -0.00000 2.16739 A134 2.04418 0.00001 0.00002 -0.00002 -0.00000 2.04418 A135 2.07300 0.00000 0.00001 -0.00000 0.00001 2.07301 A136 2.12758 -0.00000 -0.00002 0.00001 -0.00001 2.12757 A137 2.08259 0.00000 0.00000 -0.00001 -0.00000 2.08259 A138 2.09715 0.00000 -0.00003 0.00001 -0.00002 2.09713 A139 2.09054 -0.00000 0.00002 -0.00001 0.00001 2.09056 A140 2.09549 0.00000 0.00001 -0.00001 0.00001 2.09549 A141 2.09772 -0.00000 0.00002 -0.00001 0.00001 2.09773 A142 2.08639 -0.00000 -0.00001 0.00000 -0.00001 2.08638 A143 2.09907 0.00000 -0.00001 0.00001 -0.00000 2.09907 A144 2.09503 0.00000 0.00001 -0.00000 0.00001 2.09504 A145 2.09584 -0.00000 -0.00001 0.00001 -0.00000 2.09584 A146 2.09231 -0.00000 -0.00000 -0.00000 -0.00001 2.09231 A147 2.12178 -0.00000 0.00000 0.00000 0.00000 2.12178 A148 2.09116 -0.00000 -0.00000 0.00000 0.00000 2.09116 A149 2.07024 0.00000 0.00000 -0.00001 -0.00000 2.07023 A150 3.25504 -0.00095 0.00021 -0.00007 0.00014 3.25519 A151 3.04517 -0.00055 -0.00023 0.00002 -0.00021 3.04496 D1 -0.95051 -0.00329 -0.00000 -0.00007 -0.00007 -0.95057 D2 -2.73026 -0.00224 0.00024 -0.00015 0.00009 -2.73017 D3 2.28751 -0.00274 0.00023 -0.00008 0.00015 2.28766 D4 0.36145 -0.00945 -0.00008 -0.00015 -0.00023 0.36122 D5 3.03520 -0.00686 0.00027 -0.00015 0.00011 3.03531 D6 -0.14331 -0.00078 -0.00007 0.00019 0.00012 -0.14320 D7 2.68738 -0.00093 0.00001 0.00015 0.00016 2.68754 D8 -1.99328 0.00139 0.00020 0.00010 0.00029 -1.99299 D9 0.83741 0.00124 0.00027 0.00006 0.00033 0.83775 D10 1.11332 0.00009 0.00003 0.00008 0.00011 1.11344 D11 -2.33917 -0.00006 0.00011 0.00005 0.00016 -2.33902 D12 1.71520 0.00193 0.00018 -0.00001 0.00018 1.71537 D13 -1.21140 0.00176 -0.00045 -0.00025 -0.00070 -1.21210 D14 -0.97237 -0.00056 -0.00018 -0.00001 -0.00019 -0.97255 D15 2.38422 -0.00074 -0.00081 -0.00025 -0.00106 2.38316 D16 0.75662 -0.00666 0.00006 0.00026 0.00032 0.75694 D17 -0.54160 -0.00018 -0.00022 0.00019 -0.00003 -0.54163 D18 1.47537 -0.00002 -0.00033 0.00016 -0.00016 1.47520 D19 -2.66607 -0.00004 -0.00029 0.00022 -0.00007 -2.66614 D20 2.36048 -0.00014 -0.00008 0.00002 -0.00006 2.36042 D21 -1.90574 0.00002 -0.00018 -0.00001 -0.00019 -1.90593 D22 0.23601 -0.00001 -0.00014 0.00004 -0.00010 0.23591 D23 -0.47195 0.00002 0.00013 -0.00017 -0.00004 -0.47199 D24 2.87930 0.00005 0.00009 -0.00017 -0.00008 2.87922 D25 2.87549 -0.00001 -0.00000 -0.00001 -0.00002 2.87547 D26 -0.05645 0.00002 -0.00004 -0.00002 -0.00006 -0.05651 D27 0.22734 -0.00006 0.00004 0.00012 0.00016 0.22750 D28 -2.89881 -0.00006 -0.00000 0.00009 0.00009 -2.89871 D29 -3.12645 0.00001 0.00016 -0.00003 0.00013 -3.12632 D30 0.03059 0.00001 0.00012 -0.00006 0.00006 0.03065 D31 -2.78324 0.00015 -0.00012 0.00013 0.00000 -2.78324 D32 0.06114 -0.00005 -0.00005 0.00009 0.00003 0.06118 D33 0.54580 0.00014 -0.00035 -0.00010 -0.00045 0.54535 D34 -2.89300 -0.00005 -0.00028 -0.00014 -0.00042 -2.89342 D35 -0.04345 0.00005 0.00013 -0.00012 0.00000 -0.04345 D36 3.11587 0.00001 0.00009 -0.00008 0.00001 3.11588 D37 2.92872 0.00007 0.00031 0.00009 0.00040 2.92912 D38 -0.19515 0.00002 0.00027 0.00014 0.00041 -0.19474 D39 0.11056 -0.00001 0.00029 0.00006 0.00035 0.11091 D40 -2.04929 -0.00002 0.00034 0.00009 0.00043 -2.04886 D41 2.15600 -0.00001 0.00040 -0.00000 0.00039 2.15639 D42 -2.82542 -0.00001 0.00006 -0.00020 -0.00013 -2.82555 D43 1.29792 -0.00003 0.00011 -0.00016 -0.00005 1.29787 D44 -0.77998 -0.00002 0.00017 -0.00026 -0.00009 -0.78007 D45 0.72178 -0.00002 0.00011 -0.00010 0.00001 0.72179 D46 -1.32654 -0.00015 0.00014 -0.00007 0.00007 -1.32647 D47 2.83737 -0.00011 0.00021 -0.00016 0.00006 2.83743 D48 -2.46269 0.00020 0.00083 0.00009 0.00093 -2.46176 D49 1.77218 0.00007 0.00086 0.00012 0.00099 1.77317 D50 -0.34709 0.00011 0.00094 0.00003 0.00097 -0.34612 D51 0.16564 0.00025 0.00009 0.00002 0.00011 0.16575 D52 -3.13147 0.00036 0.00052 0.00021 0.00073 -3.13073 D53 -2.94001 0.00006 -0.00053 -0.00014 -0.00067 -2.94068 D54 0.04607 0.00017 -0.00009 0.00005 -0.00004 0.04603 D55 0.02343 -0.00019 -0.00039 -0.00031 -0.00070 0.02273 D56 -3.13588 -0.00031 -0.00050 -0.00026 -0.00076 -3.13664 D57 3.12652 0.00000 0.00025 -0.00014 0.00012 3.12663 D58 -0.03280 -0.00012 0.00015 -0.00009 0.00006 -0.03274 D59 2.90018 0.00000 0.00059 0.00022 0.00082 2.90099 D60 -0.04206 -0.00016 0.00000 -0.00000 0.00000 -0.04206 D61 -0.24321 0.00006 0.00124 0.00022 0.00145 -0.24176 D62 3.09774 -0.00011 0.00065 -0.00001 0.00064 3.09837 D63 0.02251 0.00009 0.00009 -0.00005 0.00004 0.02255 D64 -3.13504 0.00003 -0.00001 0.00006 0.00005 -3.13499 D65 -3.11745 0.00005 -0.00050 -0.00004 -0.00054 -3.11799 D66 0.00818 -0.00001 -0.00059 0.00007 -0.00053 0.00766 D67 -0.07945 -0.00003 -0.00042 -0.00010 -0.00052 -0.07997 D68 2.02937 -0.00004 -0.00054 -0.00003 -0.00058 2.02879 D69 -2.16087 -0.00003 -0.00041 -0.00007 -0.00048 -2.16134 D70 3.06016 0.00003 0.00029 -0.00011 0.00018 3.06034 D71 -1.11420 0.00002 0.00016 -0.00004 0.00012 -1.11408 D72 0.97875 0.00003 0.00030 -0.00008 0.00022 0.97897 D73 0.10533 0.00005 0.00053 -0.00011 0.00042 0.10575 D74 2.12339 0.00000 0.00039 -0.00005 0.00034 2.12373 D75 -2.03410 -0.00000 0.00039 -0.00005 0.00034 -2.03376 D76 -2.99581 0.00003 0.00039 -0.00003 0.00036 -2.99545 D77 -0.97776 -0.00002 0.00025 0.00003 0.00028 -0.97747 D78 1.14794 -0.00002 0.00025 0.00003 0.00028 1.14822 D79 -3.11697 -0.00002 0.00005 0.00006 0.00011 -3.11686 D80 -0.00682 -0.00001 0.00005 0.00006 0.00011 -0.00671 D81 -0.01066 -0.00001 0.00017 -0.00001 0.00016 -0.01050 D82 3.09948 0.00001 0.00018 -0.00001 0.00017 3.09965 D83 -0.03209 0.00001 0.00002 -0.00001 0.00000 -0.03208 D84 3.11493 0.00001 -0.00009 -0.00010 -0.00019 3.11474 D85 -3.14052 -0.00000 -0.00010 0.00006 -0.00004 -3.14056 D86 0.00650 -0.00000 -0.00020 -0.00003 -0.00023 0.00626 D87 0.01066 0.00001 -0.00008 0.00005 -0.00003 0.01063 D88 -3.09903 -0.00000 -0.00008 0.00005 -0.00003 -3.09907 D89 3.08103 0.00002 -0.00039 -0.00009 -0.00049 3.08054 D90 -0.02866 0.00000 -0.00040 -0.00010 -0.00049 -0.02916 D91 -0.00635 -0.00002 -0.00005 -0.00007 -0.00012 -0.00647 D92 3.12754 -0.00000 -0.00002 -0.00010 -0.00012 3.12742 D93 -3.07969 -0.00002 0.00025 0.00007 0.00032 -3.07937 D94 0.05420 -0.00001 0.00028 0.00004 0.00032 0.05452 D95 0.10630 0.00000 0.00065 -0.00008 0.00057 0.10687 D96 2.20079 -0.00001 0.00068 -0.00007 0.00060 2.20139 D97 -1.98540 -0.00002 0.00068 -0.00005 0.00062 -1.98478 D98 -3.11738 0.00001 0.00028 -0.00025 0.00004 -3.11734 D99 -1.02289 -0.00000 0.00031 -0.00024 0.00007 -1.02282 D100 1.07410 -0.00001 0.00031 -0.00022 0.00009 1.07419 D101 1.14014 -0.00009 -0.00053 0.00019 -0.00034 1.13980 D102 -1.93514 -0.00010 -0.00063 0.00020 -0.00043 -1.93557 D103 -0.93717 0.00011 -0.00050 0.00015 -0.00035 -0.93752 D104 2.27073 0.00011 -0.00060 0.00016 -0.00044 2.27029 D105 -3.01490 -0.00000 -0.00043 0.00016 -0.00027 -3.01518 D106 0.19300 -0.00000 -0.00053 0.00017 -0.00036 0.19264 D107 0.00767 -0.00004 -0.00015 0.00011 -0.00004 0.00763 D108 3.12945 0.00001 -0.00011 0.00006 -0.00005 3.12940 D109 -3.11669 -0.00004 -0.00019 0.00008 -0.00012 -3.11680 D110 0.00510 0.00001 -0.00016 0.00002 -0.00013 0.00497 D111 3.10356 -0.00001 0.00012 -0.00011 0.00001 3.10357 D112 -1.08334 -0.00001 0.00000 -0.00004 -0.00003 -1.08338 D113 1.04492 -0.00001 0.00012 -0.00008 0.00004 1.04496 D114 -1.03994 0.00000 0.00009 -0.00014 -0.00005 -1.03999 D115 1.05634 0.00001 -0.00003 -0.00007 -0.00010 1.05624 D116 -3.09859 0.00000 0.00010 -0.00012 -0.00002 -3.09861 D117 1.05515 -0.00001 0.00001 -0.00009 -0.00009 1.05506 D118 -3.13176 -0.00000 -0.00011 -0.00002 -0.00013 -3.13189 D119 -1.00349 -0.00001 0.00001 -0.00007 -0.00006 -1.00355 D120 -3.03889 -0.00000 -0.00044 -0.00023 -0.00067 -3.03956 D121 -0.96999 -0.00000 -0.00044 -0.00022 -0.00066 -0.97065 D122 1.14664 -0.00000 -0.00049 -0.00020 -0.00069 1.14595 D123 1.09516 -0.00000 -0.00043 -0.00011 -0.00054 1.09461 D124 -3.11913 -0.00001 -0.00043 -0.00010 -0.00053 -3.11966 D125 -1.00250 -0.00000 -0.00048 -0.00008 -0.00056 -1.00306 D126 -0.97946 0.00000 -0.00041 -0.00012 -0.00054 -0.98000 D127 1.08944 -0.00000 -0.00041 -0.00011 -0.00053 1.08891 D128 -3.07711 0.00000 -0.00047 -0.00009 -0.00056 -3.07767 D129 -3.00432 0.00001 -0.00064 0.00022 -0.00041 -3.00473 D130 -0.92689 0.00000 -0.00065 0.00021 -0.00043 -0.92732 D131 1.20416 0.00001 -0.00057 0.00020 -0.00037 1.20379 D132 -0.92258 -0.00000 -0.00055 0.00010 -0.00045 -0.92303 D133 1.15485 -0.00001 -0.00056 0.00009 -0.00047 1.15438 D134 -2.99728 -0.00000 -0.00048 0.00008 -0.00041 -2.99769 D135 1.19772 0.00000 -0.00062 0.00013 -0.00049 1.19723 D136 -3.00804 0.00000 -0.00063 0.00013 -0.00051 -3.00854 D137 -0.87699 0.00000 -0.00055 0.00011 -0.00044 -0.87743 D138 0.00614 0.00001 -0.00014 0.00008 -0.00006 0.00608 D139 -3.11764 0.00008 -0.00003 -0.00004 -0.00008 -3.11772 D140 3.12797 -0.00012 -0.00026 0.00014 -0.00012 3.12786 D141 0.00419 -0.00006 -0.00015 0.00001 -0.00014 0.00405 D142 -3.03683 0.00000 0.00010 0.00028 0.00038 -3.03645 D143 -0.96927 -0.00000 0.00008 0.00026 0.00034 -0.96894 D144 1.16980 0.00000 0.00005 0.00029 0.00034 1.17014 D145 1.14442 0.00001 0.00030 0.00020 0.00050 1.14492 D146 -3.07120 0.00000 0.00028 0.00017 0.00045 -3.07075 D147 -0.93213 0.00001 0.00025 0.00021 0.00045 -0.93167 D148 -0.96437 -0.00000 0.00023 0.00017 0.00040 -0.96397 D149 1.10319 -0.00001 0.00021 0.00015 0.00036 1.10354 D150 -3.04092 -0.00000 0.00018 0.00018 0.00036 -3.04056 D151 3.11590 -0.00001 0.00063 -0.00021 0.00043 3.11633 D152 -1.08376 -0.00001 0.00067 -0.00026 0.00041 -1.08335 D153 1.03394 -0.00001 0.00065 -0.00028 0.00037 1.03430 D154 -1.03334 0.00001 0.00056 -0.00011 0.00044 -1.03289 D155 1.05019 0.00001 0.00059 -0.00016 0.00043 1.05062 D156 -3.11530 0.00000 0.00057 -0.00018 0.00038 -3.11492 D157 1.05421 0.00001 0.00049 -0.00009 0.00040 1.05461 D158 3.13773 0.00001 0.00053 -0.00014 0.00039 3.13812 D159 -1.02776 0.00000 0.00050 -0.00016 0.00034 -1.02742 D160 3.11868 0.00001 0.00056 0.00009 0.00065 3.11934 D161 -1.07985 0.00001 0.00054 0.00015 0.00070 -1.07915 D162 1.03921 0.00001 0.00064 0.00010 0.00073 1.03995 D163 1.00291 -0.00001 0.00050 0.00009 0.00059 1.00350 D164 3.08757 -0.00001 0.00048 0.00015 0.00063 3.08820 D165 -1.07656 -0.00001 0.00057 0.00010 0.00067 -1.07589 D166 -1.09267 -0.00000 0.00053 0.00007 0.00059 -1.09207 D167 0.99199 0.00000 0.00051 0.00013 0.00064 0.99263 D168 3.11105 -0.00000 0.00060 0.00008 0.00067 3.11172 D169 -0.00007 0.00001 0.00016 0.00006 0.00022 0.00014 D170 -3.13296 -0.00001 0.00012 0.00009 0.00021 -3.13274 D171 -3.13552 0.00001 0.00004 -0.00004 -0.00000 -3.13552 D172 0.01478 -0.00000 0.00000 -0.00001 -0.00000 0.01478 D173 3.12797 0.00000 -0.00022 0.00015 -0.00008 3.12790 D174 -1.08196 0.00000 -0.00027 0.00016 -0.00010 -1.08207 D175 1.05599 -0.00000 -0.00020 0.00012 -0.00008 1.05592 D176 1.05812 0.00000 -0.00023 0.00012 -0.00011 1.05801 D177 3.13137 0.00000 -0.00027 0.00014 -0.00013 3.13123 D178 -1.01386 -0.00000 -0.00020 0.00010 -0.00011 -1.01397 D179 -1.08693 0.00000 -0.00022 0.00010 -0.00012 -1.08705 D180 0.98632 0.00001 -0.00026 0.00011 -0.00015 0.98617 D181 3.12427 0.00000 -0.00019 0.00007 -0.00012 3.12415 D182 -3.12359 0.00000 0.00015 -0.00002 0.00013 -3.12345 D183 -1.03929 0.00000 0.00014 -0.00001 0.00013 -1.03916 D184 1.08268 0.00000 0.00017 -0.00002 0.00015 1.08283 D185 -1.03916 -0.00000 0.00012 0.00001 0.00013 -1.03903 D186 1.04513 -0.00001 0.00011 0.00002 0.00013 1.04527 D187 -3.11608 -0.00000 0.00014 0.00002 0.00015 -3.11593 D188 1.09664 0.00001 0.00011 0.00001 0.00013 1.09676 D189 -3.10225 0.00001 0.00010 0.00003 0.00013 -3.10213 D190 -0.98028 0.00001 0.00013 0.00002 0.00015 -0.98013 D191 -3.12211 -0.00000 0.00030 -0.00001 0.00028 -3.12182 D192 -1.04470 0.00000 0.00032 -0.00003 0.00029 -1.04441 D193 1.06770 -0.00000 0.00026 -0.00001 0.00026 1.06795 D194 1.07806 -0.00000 0.00035 -0.00002 0.00033 1.07839 D195 -3.12772 -0.00000 0.00037 -0.00003 0.00035 -3.12738 D196 -1.01532 -0.00001 0.00032 -0.00001 0.00031 -1.01501 D197 -1.05902 0.00000 0.00032 -0.00001 0.00031 -1.05871 D198 1.01838 0.00000 0.00034 -0.00002 0.00032 1.01871 D199 3.13078 -0.00000 0.00029 -0.00000 0.00029 3.13107 D200 0.04439 0.00000 -0.00002 -0.00004 -0.00006 0.04433 D201 -3.09153 0.00000 0.00001 -0.00009 -0.00008 -3.09161 D202 3.12435 0.00000 0.00007 -0.00005 0.00002 3.12438 D203 -0.01156 0.00000 0.00010 -0.00009 0.00000 -0.01156 D204 3.08765 -0.00000 0.00000 0.00008 0.00008 3.08774 D205 -0.04791 -0.00000 -0.00001 0.00006 0.00006 -0.04785 D206 0.01147 -0.00000 -0.00010 0.00009 -0.00001 0.01147 D207 -3.12408 -0.00000 -0.00010 0.00007 -0.00003 -3.12411 D208 -3.14018 0.00000 -0.00005 0.00005 -0.00000 -3.14018 D209 0.00372 0.00000 -0.00004 0.00005 0.00001 0.00373 D210 0.00712 -0.00000 -0.00003 0.00000 -0.00002 0.00710 D211 -3.13216 -0.00000 -0.00002 0.00001 -0.00001 -3.13217 D212 -3.14039 -0.00000 0.00001 -0.00004 -0.00002 -3.14041 D213 0.00461 -0.00000 -0.00002 -0.00000 -0.00002 0.00459 D214 0.00350 -0.00000 0.00002 -0.00003 -0.00001 0.00350 D215 -3.13467 -0.00000 -0.00001 0.00000 -0.00001 -3.13468 D216 3.13453 0.00000 0.00002 -0.00001 0.00001 3.13454 D217 -0.00467 0.00000 0.00002 0.00000 0.00002 -0.00465 D218 -0.00365 0.00000 -0.00001 0.00002 0.00001 -0.00364 D219 3.14034 0.00000 -0.00001 0.00003 0.00002 3.14036 D220 -0.00362 0.00000 0.00004 -0.00005 -0.00001 -0.00363 D221 3.13201 0.00000 0.00004 -0.00003 0.00002 3.13203 D222 3.14036 0.00000 0.00004 -0.00003 0.00000 3.14036 D223 -0.00720 0.00000 0.00004 -0.00002 0.00003 -0.00717 Item Value Threshold Converged? Maximum Force 0.009447 0.000450 NO RMS Force 0.000827 0.000300 NO Maximum Displacement 0.003935 0.001800 NO RMS Displacement 0.000798 0.001200 YES Predicted change in Energy=-3.373051D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.776977 -0.647862 0.112288 2 16 0 -1.706018 0.602208 -1.540018 3 16 0 -4.460946 -0.278141 0.014905 4 16 0 -3.686378 0.973924 1.438561 5 16 0 -1.897379 0.074406 1.921548 6 7 0 1.739683 -0.295238 1.161292 7 7 0 0.779873 -1.680303 2.553307 8 7 0 1.617028 -0.657911 -1.321775 9 7 0 0.280366 -2.037683 -2.355041 10 7 0 1.383979 1.694318 -0.426412 11 7 0 0.135555 3.473004 -0.144768 12 5 0 2.139406 0.318802 -0.218246 13 6 0 0.616345 -1.055794 1.348729 14 6 0 2.562506 -0.390629 2.278248 15 1 0 3.503290 0.146168 2.348180 16 6 0 1.966846 -1.245373 3.148335 17 1 0 2.283720 -1.595452 4.124125 18 6 0 0.014608 -2.837614 3.126911 19 6 0 -0.963061 -3.405038 2.093108 20 1 0 -1.467222 -4.271410 2.549432 21 1 0 -1.722918 -2.675032 1.782149 22 1 0 -0.408814 -3.751203 1.204456 23 6 0 -0.706658 -2.397469 4.409827 24 1 0 -1.176358 -3.278332 4.875902 25 1 0 0.012223 -1.972261 5.130009 26 1 0 -1.481654 -1.650338 4.188958 27 6 0 1.029882 -3.951818 3.464614 28 1 0 0.470463 -4.855056 3.752375 29 1 0 1.653114 -4.187340 2.586893 30 1 0 1.684182 -3.681668 4.306863 31 6 0 0.393314 -1.254923 -1.246022 32 6 0 2.244272 -1.020993 -2.507262 33 1 0 3.226733 -0.647492 -2.779360 34 6 0 1.416073 -1.885293 -3.152152 35 1 0 1.537919 -2.412682 -4.091855 36 6 0 -0.835401 -2.951990 -2.752787 37 6 0 -1.913937 -3.037489 -1.667226 38 1 0 -2.637495 -3.805769 -1.984041 39 1 0 -1.487074 -3.341302 -0.700244 40 1 0 -2.448120 -2.085972 -1.541903 41 6 0 -1.462719 -2.427061 -4.055707 42 1 0 -2.267845 -3.111745 -4.366320 43 1 0 -1.888757 -1.424501 -3.890958 44 1 0 -0.721225 -2.377426 -4.869373 45 6 0 -0.238850 -4.356701 -2.965242 46 1 0 -1.048576 -5.051421 -3.236809 47 1 0 0.507459 -4.372655 -3.774089 48 1 0 0.235830 -4.714252 -2.036452 49 6 0 0.611679 2.359655 0.436466 50 1 0 0.384456 2.024528 1.443404 51 6 0 1.392655 2.403355 -1.613446 52 1 0 1.958222 2.052866 -2.473103 53 6 0 0.616200 3.513454 -1.444980 54 1 0 0.358511 4.316651 -2.126418 55 6 0 -0.823455 4.469083 0.432804 56 6 0 -1.096381 4.119870 1.898270 57 1 0 -1.789891 4.871857 2.301929 58 1 0 -1.566704 3.127739 1.991850 59 1 0 -0.172043 4.146138 2.498213 60 6 0 -0.181955 5.861332 0.327905 61 1 0 -0.869088 6.600718 0.766219 62 1 0 0.771313 5.893794 0.878507 63 1 0 -0.000106 6.145356 -0.720273 64 6 0 -2.127200 4.399030 -0.379942 65 1 0 -2.833811 5.141612 0.022241 66 1 0 -1.946803 4.633727 -1.441587 67 1 0 -2.573513 3.394130 -0.307009 68 6 0 3.746121 0.519508 -0.313187 69 6 0 4.572593 -0.626994 -0.305952 70 1 0 4.101104 -1.618292 -0.279011 71 6 0 5.967240 -0.532483 -0.325341 72 1 0 6.579476 -1.438748 -0.320426 73 6 0 6.580067 0.729823 -0.348325 74 1 0 7.670284 0.811554 -0.364689 75 6 0 5.786717 1.881691 -0.345994 76 1 0 6.255876 2.869605 -0.357124 77 6 0 4.386937 1.772191 -0.326450 78 1 0 3.788942 2.690063 -0.315849 79 16 0 -3.767953 0.541269 -1.734062 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0862195 0.0720573 0.0621524 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7408.1234279779 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187246 LenP2D= 359376. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.46D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000054 0.000050 -0.000166 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73537203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 321. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 4412 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3966. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3546 2. Error on total polarization charges = 0.02438 SCF Done: E(RMN15L) = -4904.30946871 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187246 LenP2D= 359376. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000055392 0.000775437 -0.000700802 2 16 -0.001984505 0.000384637 -0.000549318 3 16 -0.000750944 0.000839154 -0.002839851 4 16 0.001064116 -0.000882334 0.000002691 5 16 0.000062352 -0.000060685 0.001415892 6 7 -0.000009321 0.000024607 0.000030586 7 7 -0.000002023 0.000027090 0.000027271 8 7 -0.000017580 -0.000044316 0.000024122 9 7 0.000065804 0.000033307 -0.000072145 10 7 -0.000076337 0.000042160 -0.000017101 11 7 -0.000004353 -0.000026678 0.000028274 12 5 0.000016221 0.000009716 -0.000022896 13 6 0.000546363 -0.000047113 -0.000060876 14 6 -0.000024030 -0.000056070 -0.000009726 15 1 0.000026936 0.000054384 -0.000020147 16 6 0.000007155 -0.000087368 -0.000000935 17 1 -0.000020400 0.000056923 0.000031235 18 6 -0.000018172 0.000019015 -0.000002210 19 6 0.000014896 0.000018798 0.000018785 20 1 -0.000004827 -0.000006980 0.000037526 21 1 -0.000016526 -0.000029111 -0.000024766 22 1 0.000008240 0.000003268 -0.000013692 23 6 0.000011488 -0.000006628 -0.000013121 24 1 -0.000006942 -0.000008670 0.000030828 25 1 -0.000002815 0.000051965 -0.000001534 26 1 -0.000003624 -0.000005310 0.000001157 27 6 -0.000021477 0.000012771 -0.000033165 28 1 -0.000010621 -0.000026033 0.000037114 29 1 0.000042662 -0.000002655 -0.000010269 30 1 -0.000004650 0.000013418 -0.000002153 31 6 -0.000011857 -0.000207586 0.000217788 32 6 -0.000053829 -0.000003780 0.000017316 33 1 0.000045241 0.000040825 -0.000029233 34 6 -0.000057155 0.000018962 0.000003611 35 1 0.000062159 -0.000032759 0.000006741 36 6 -0.000004685 0.000006602 0.000018889 37 6 0.000013494 0.000006524 0.000000534 38 1 0.000010928 -0.000022963 0.000017163 39 1 -0.000003721 0.000007259 0.000007609 40 1 -0.000022003 -0.000007253 -0.000020549 41 6 0.000012128 0.000005984 0.000028993 42 1 -0.000002658 -0.000033210 0.000016572 43 1 -0.000030581 0.000002190 -0.000033581 44 1 0.000029026 0.000004538 -0.000017454 45 6 -0.000019208 0.000000631 -0.000011137 46 1 -0.000005750 -0.000027817 0.000016146 47 1 0.000042431 0.000003989 -0.000019481 48 1 -0.000005015 0.000028786 0.000002158 49 6 0.000086090 -0.000035429 -0.000063727 50 1 -0.000039755 0.000021676 0.000046309 51 6 -0.000027522 0.000022888 0.000027025 52 1 0.000062044 -0.000012708 -0.000010500 53 6 -0.000036391 0.000018864 0.000045244 54 1 0.000011969 -0.000026214 -0.000057967 55 6 0.000007063 0.000001034 0.000003612 56 6 0.000017787 -0.000007575 -0.000021522 57 1 -0.000032606 -0.000010751 -0.000013271 58 1 -0.000001697 0.000000247 0.000021819 59 1 0.000009025 0.000033865 0.000005469 60 6 0.000003163 -0.000000379 0.000023037 61 1 -0.000037802 -0.000005398 -0.000011106 62 1 0.000005763 0.000035163 0.000004609 63 1 0.000025590 -0.000017462 -0.000018404 64 6 0.000009634 0.000032562 -0.000037557 65 1 -0.000027028 -0.000003435 -0.000009680 66 1 0.000020698 -0.000008648 -0.000019866 67 1 0.000004364 -0.000021310 0.000040358 68 6 0.000002397 -0.000015942 0.000016132 69 6 -0.000005930 0.000014787 -0.000057671 70 1 0.000000493 -0.000029624 0.000050403 71 6 -0.000035544 -0.000015573 -0.000035924 72 1 0.000043598 0.000019534 0.000045962 73 6 -0.000038048 -0.000044529 -0.000004157 74 1 0.000036095 0.000049478 -0.000007208 75 6 -0.000003117 -0.000032143 0.000054063 76 1 -0.000001652 0.000029651 -0.000055597 77 6 0.000034509 0.000020494 0.000037484 78 1 -0.000039082 -0.000018437 -0.000047642 79 16 0.001004466 -0.000862307 0.002537417 ------------------------------------------------------------------- Cartesian Forces: Max 0.002839851 RMS 0.000340640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009368654 RMS 0.000821900 Search for a local minimum. Step number 34 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -1.49D-06 DEPred=-3.37D-07 R= 4.42D+00 TightC=F SS= 1.41D+00 RLast= 5.51D-03 DXNew= 4.2426D-01 1.6535D-02 Trust test= 4.42D+00 RLast= 5.51D-03 DXMaxT set to 2.52D-01 ITU= 1 0 0 0 1 1 1 1 1 1 -1 1 1 0 1 -1 1 0 -1 1 ITU= -1 0 0 0 -1 1 -1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00253 0.00328 0.00336 0.00352 0.00401 Eigenvalues --- 0.00422 0.00426 0.00491 0.00525 0.00565 Eigenvalues --- 0.00669 0.00807 0.00905 0.01070 0.01253 Eigenvalues --- 0.01331 0.01370 0.01470 0.01526 0.01710 Eigenvalues --- 0.01817 0.01937 0.02024 0.02148 0.02210 Eigenvalues --- 0.02226 0.02247 0.02282 0.02300 0.02320 Eigenvalues --- 0.02336 0.02350 0.02478 0.02490 0.02523 Eigenvalues --- 0.02552 0.02591 0.02599 0.02622 0.02640 Eigenvalues --- 0.03349 0.03439 0.03919 0.04138 0.04566 Eigenvalues --- 0.04683 0.04899 0.05052 0.05349 0.05374 Eigenvalues --- 0.05443 0.05470 0.05503 0.05513 0.05527 Eigenvalues --- 0.05568 0.05582 0.05616 0.05648 0.05719 Eigenvalues --- 0.05751 0.05774 0.05811 0.05817 0.05847 Eigenvalues --- 0.05863 0.05875 0.05953 0.06054 0.06064 Eigenvalues --- 0.06110 0.06184 0.06416 0.06778 0.07222 Eigenvalues --- 0.08359 0.09050 0.10727 0.11792 0.12644 Eigenvalues --- 0.13649 0.14040 0.14719 0.15233 0.15284 Eigenvalues --- 0.15476 0.15587 0.15807 0.15828 0.15928 Eigenvalues --- 0.15942 0.15957 0.15978 0.15989 0.15995 Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16003 Eigenvalues --- 0.16006 0.16010 0.16011 0.16019 0.16030 Eigenvalues --- 0.16035 0.16054 0.16073 0.16099 0.16109 Eigenvalues --- 0.16196 0.16241 0.16308 0.16352 0.16560 Eigenvalues --- 0.16930 0.17066 0.17661 0.18552 0.18831 Eigenvalues --- 0.20131 0.21389 0.21998 0.22019 0.22065 Eigenvalues --- 0.22757 0.22939 0.23066 0.23457 0.23539 Eigenvalues --- 0.23694 0.24336 0.24416 0.24663 0.25171 Eigenvalues --- 0.25986 0.26157 0.26481 0.27693 0.28672 Eigenvalues --- 0.28820 0.29142 0.29298 0.29415 0.29765 Eigenvalues --- 0.29945 0.30061 0.30125 0.30227 0.30752 Eigenvalues --- 0.31153 0.32254 0.32589 0.33236 0.33376 Eigenvalues --- 0.34663 0.37697 0.40562 0.41350 0.42182 Eigenvalues --- 0.42767 0.44315 0.44424 0.46647 0.46784 Eigenvalues --- 0.47112 0.48005 0.48153 0.48563 0.49325 Eigenvalues --- 0.49782 0.50678 0.51079 0.51122 0.51147 Eigenvalues --- 0.51253 0.51304 0.51312 0.51328 0.51340 Eigenvalues --- 0.51349 0.51352 0.51360 0.51385 0.51389 Eigenvalues --- 0.51394 0.51403 0.51410 0.51431 0.51452 Eigenvalues --- 0.51468 0.51470 0.51504 0.51543 0.51568 Eigenvalues --- 0.51683 0.51830 0.51938 0.53566 0.54156 Eigenvalues --- 0.55033 0.56116 0.56493 0.57266 0.57603 Eigenvalues --- 0.57611 0.57629 0.57646 0.57670 0.57693 Eigenvalues --- 0.57705 0.57727 0.57740 0.57811 0.57871 Eigenvalues --- 0.58694 0.67876 0.93547 1.17443 5.50267 Eigenvalues --- 162.00368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-7.08434501D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.91117 -0.93086 -0.13240 -0.05671 RFO-DIIS coefs: 0.04782 0.04409 -0.06585 0.00508 0.00000 Iteration 1 RMS(Cart)= 0.00317492 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29093 -0.00125 -0.00097 -0.00030 -0.00127 4.28966 R2 4.24680 -0.00042 0.00029 0.00012 0.00041 4.24721 R3 3.60366 -0.00010 -0.00016 0.00004 -0.00011 3.60354 R4 3.57708 0.00006 -0.00090 -0.00025 -0.00115 3.57593 R5 3.91540 0.00031 0.00062 0.00025 0.00087 3.91627 R6 3.87021 -0.00201 -0.00007 -0.00009 -0.00016 3.87005 R7 3.89253 0.00110 0.00033 0.00022 0.00054 3.89307 R8 2.95182 0.00030 0.00003 0.00001 0.00004 2.95186 R9 2.58794 0.00025 0.00009 0.00003 0.00012 2.58805 R10 2.62783 -0.00001 0.00010 0.00001 0.00011 2.62794 R11 2.58261 0.00005 -0.00009 0.00000 -0.00008 2.58253 R12 2.64030 -0.00001 0.00018 0.00002 0.00020 2.64050 R13 2.83712 0.00002 -0.00017 -0.00012 -0.00029 2.83683 R14 2.95464 -0.00015 0.00015 0.00005 0.00020 2.95484 R15 2.57699 -0.00020 -0.00014 -0.00006 -0.00020 2.57679 R16 2.62573 -0.00003 0.00013 0.00002 0.00015 2.62588 R17 2.57405 0.00005 -0.00006 -0.00000 -0.00007 2.57398 R18 2.63780 0.00001 0.00017 0.00007 0.00024 2.63805 R19 2.82771 0.00003 -0.00019 -0.00001 -0.00020 2.82751 R20 2.99153 0.00003 -0.00011 -0.00002 -0.00013 2.99140 R21 2.52381 -0.00002 0.00018 -0.00000 0.00017 2.52399 R22 2.61292 0.00000 -0.00002 -0.00000 -0.00002 2.61291 R23 2.53820 0.00002 0.00006 -0.00002 0.00003 2.53823 R24 2.62067 -0.00002 0.00009 0.00002 0.00011 2.62078 R25 2.83173 -0.00000 0.00007 0.00001 0.00008 2.83181 R26 3.06511 -0.00002 0.00008 -0.00003 0.00005 3.06516 R27 2.05113 0.00006 -0.00004 -0.00002 -0.00007 2.05106 R28 2.56505 0.00006 -0.00008 -0.00002 -0.00010 2.56495 R29 2.04853 0.00007 -0.00006 -0.00002 -0.00008 2.04844 R30 2.89477 0.00002 -0.00014 0.00003 -0.00011 2.89466 R31 2.90294 0.00001 0.00010 0.00001 0.00011 2.90306 R32 2.91917 -0.00001 0.00001 -0.00004 -0.00003 2.91914 R33 2.08128 0.00004 0.00007 0.00000 0.00008 2.08136 R34 2.07611 0.00004 0.00002 -0.00001 0.00001 2.07612 R35 2.08446 0.00001 0.00010 0.00000 0.00010 2.08457 R36 2.08193 0.00003 -0.00002 -0.00002 -0.00004 2.08189 R37 2.08406 0.00005 0.00002 -0.00000 0.00001 2.08408 R38 2.07664 0.00000 0.00006 -0.00002 0.00004 2.07668 R39 2.08007 0.00005 0.00003 -0.00001 0.00002 2.08009 R40 2.08237 0.00004 -0.00001 -0.00001 -0.00002 2.08236 R41 2.07911 0.00001 0.00004 -0.00001 0.00003 2.07914 R42 2.05170 0.00007 -0.00006 -0.00003 -0.00009 2.05161 R43 2.56948 -0.00000 -0.00004 -0.00002 -0.00006 2.56942 R44 2.04931 0.00007 -0.00005 -0.00002 -0.00007 2.04924 R45 2.89627 0.00001 -0.00002 0.00007 0.00004 2.89632 R46 2.90716 0.00002 -0.00008 0.00002 -0.00006 2.90710 R47 2.91179 -0.00000 0.00010 -0.00001 0.00010 2.91188 R48 2.08227 0.00003 0.00005 -0.00001 0.00005 2.08232 R49 2.07833 0.00001 -0.00002 -0.00003 -0.00005 2.07827 R50 2.07564 0.00003 -0.00005 -0.00004 -0.00010 2.07555 R51 2.08170 0.00004 0.00001 -0.00001 -0.00000 2.08170 R52 2.08194 0.00005 -0.00003 -0.00002 -0.00005 2.08189 R53 2.08241 0.00003 0.00003 -0.00001 0.00002 2.08244 R54 2.08045 0.00003 0.00010 0.00001 0.00011 2.08055 R55 2.07996 0.00005 -0.00005 -0.00003 -0.00008 2.07988 R56 2.08369 0.00003 0.00005 -0.00000 0.00005 2.08374 R57 2.05091 0.00006 -0.00005 -0.00003 -0.00008 2.05083 R58 2.05426 0.00006 -0.00001 -0.00001 -0.00002 2.05424 R59 2.57972 -0.00000 -0.00009 -0.00001 -0.00010 2.57962 R60 2.04919 0.00006 -0.00004 -0.00002 -0.00006 2.04913 R61 2.89321 0.00000 0.00004 -0.00000 0.00004 2.89325 R62 2.90360 0.00001 -0.00003 -0.00001 -0.00004 2.90355 R63 2.90626 0.00000 0.00002 0.00000 0.00002 2.90628 R64 2.07817 0.00004 0.00006 0.00000 0.00006 2.07823 R65 2.08238 0.00002 0.00001 -0.00002 -0.00001 2.08237 R66 2.08301 0.00004 0.00001 -0.00001 -0.00000 2.08301 R67 2.07952 0.00004 -0.00000 -0.00001 -0.00002 2.07951 R68 2.08122 0.00004 0.00001 -0.00001 -0.00000 2.08122 R69 2.08077 0.00004 0.00001 -0.00001 0.00000 2.08078 R70 2.08083 0.00003 0.00008 0.00001 0.00009 2.08092 R71 2.08275 0.00003 0.00006 0.00000 0.00007 2.08281 R72 2.08242 0.00004 -0.00018 -0.00005 -0.00023 2.08219 R73 2.67086 -0.00001 0.00004 0.00001 0.00005 2.67091 R74 2.65910 0.00001 -0.00000 -0.00002 -0.00002 2.65909 R75 2.07500 0.00006 -0.00001 -0.00002 -0.00003 2.07497 R76 2.64180 0.00001 -0.00001 -0.00001 -0.00002 2.64178 R77 2.06679 0.00007 -0.00005 -0.00003 -0.00008 2.06671 R78 2.65202 0.00001 0.00006 0.00000 0.00006 2.65208 R79 2.06622 0.00006 -0.00003 -0.00002 -0.00006 2.06617 R80 2.64306 0.00000 0.00000 -0.00001 -0.00000 2.64305 R81 2.06682 0.00006 -0.00003 -0.00002 -0.00006 2.06676 R82 2.65354 -0.00000 0.00006 0.00000 0.00007 2.65360 R83 2.07026 0.00006 -0.00005 -0.00003 -0.00007 2.07019 A1 1.77718 -0.00221 -0.00033 -0.00014 -0.00046 1.77671 A2 2.66491 0.00269 0.00129 0.00025 0.00154 2.66645 A3 1.47801 0.00128 0.00073 0.00013 0.00086 1.47887 A4 1.48170 0.00078 -0.00065 -0.00009 -0.00074 1.48096 A5 1.51571 -0.00011 -0.00011 0.00004 -0.00007 1.51564 A6 2.04781 -0.00612 -0.00006 -0.00014 -0.00020 2.04761 A7 1.79722 0.00580 -0.00040 -0.00017 -0.00057 1.79665 A8 1.96555 -0.00022 -0.00016 -0.00005 -0.00022 1.96533 A9 2.15208 0.00020 -0.00012 -0.00004 -0.00016 2.15192 A10 2.19559 -0.00009 0.00016 0.00001 0.00016 2.19575 A11 1.91487 -0.00010 -0.00006 0.00000 -0.00005 1.91482 A12 1.91216 -0.00005 -0.00003 0.00000 -0.00003 1.91213 A13 2.24979 0.00010 -0.00005 0.00009 0.00004 2.24982 A14 2.10631 -0.00004 0.00031 -0.00008 0.00023 2.10653 A15 2.13422 -0.00014 -0.00043 -0.00014 -0.00057 2.13365 A16 2.23266 0.00007 0.00055 0.00016 0.00071 2.23337 A17 1.91568 0.00008 -0.00004 0.00001 -0.00003 1.91565 A18 1.91212 -0.00002 -0.00012 -0.00005 -0.00017 1.91196 A19 2.25155 0.00006 0.00008 0.00004 0.00011 2.25166 A20 2.11952 -0.00004 0.00004 0.00001 0.00006 2.11957 A21 2.24446 0.00012 -0.00009 -0.00005 -0.00014 2.24432 A22 2.15971 -0.00011 0.00013 0.00006 0.00018 2.15990 A23 1.87845 -0.00000 -0.00004 -0.00001 -0.00004 1.87841 A24 1.88288 0.00000 -0.00003 -0.00000 -0.00003 1.88285 A25 2.22820 0.00005 0.00004 -0.00001 0.00003 2.22823 A26 2.16977 -0.00004 -0.00011 -0.00001 -0.00012 2.16965 A27 1.86740 -0.00017 -0.00010 0.00004 -0.00006 1.86733 A28 1.91302 0.00014 0.00003 -0.00000 0.00003 1.91305 A29 1.93246 0.00003 0.00012 0.00004 0.00015 1.93261 A30 1.86560 0.00017 -0.00033 -0.00011 -0.00043 1.86516 A31 1.94652 -0.00004 0.00012 -0.00008 0.00004 1.94656 A32 1.93637 -0.00013 0.00014 0.00011 0.00024 1.93662 A33 1.97336 -0.00038 -0.00024 -0.00020 -0.00044 1.97293 A34 2.42899 0.00031 0.00018 0.00020 0.00038 2.42937 A35 1.85070 0.00005 0.00006 -0.00001 0.00005 1.85076 A36 2.13021 -0.00001 -0.00012 -0.00002 -0.00014 2.13008 A37 1.87382 0.00004 0.00003 -0.00000 0.00003 1.87385 A38 2.27902 -0.00003 0.00010 0.00002 0.00012 2.27914 A39 1.87113 0.00006 0.00001 0.00001 0.00002 1.87115 A40 2.13076 -0.00002 -0.00017 -0.00005 -0.00021 2.13054 A41 2.28113 -0.00004 0.00016 0.00003 0.00019 2.28132 A42 1.93159 0.00001 -0.00019 0.00001 -0.00018 1.93140 A43 1.91509 0.00001 0.00005 0.00000 0.00005 1.91514 A44 1.88023 -0.00001 0.00025 -0.00013 0.00012 1.88035 A45 1.94990 0.00001 -0.00015 0.00004 -0.00010 1.94979 A46 1.87531 -0.00000 0.00013 0.00010 0.00023 1.87554 A47 1.90994 -0.00001 -0.00008 -0.00002 -0.00010 1.90983 A48 1.87960 0.00000 0.00002 0.00005 0.00007 1.87967 A49 1.96743 0.00001 -0.00016 -0.00002 -0.00018 1.96725 A50 1.91692 -0.00001 -0.00001 -0.00001 -0.00002 1.91690 A51 1.90007 -0.00000 -0.00009 -0.00001 -0.00011 1.89997 A52 1.89329 0.00000 -0.00006 -0.00002 -0.00009 1.89321 A53 1.90501 -0.00000 0.00030 0.00001 0.00031 1.90532 A54 1.90117 -0.00000 0.00001 -0.00003 -0.00002 1.90114 A55 1.92813 -0.00001 -0.00011 0.00001 -0.00010 1.92803 A56 1.93700 0.00001 -0.00005 -0.00003 -0.00008 1.93692 A57 1.88590 0.00000 0.00007 0.00002 0.00010 1.88600 A58 1.90493 -0.00000 0.00008 0.00002 0.00010 1.90503 A59 1.90585 0.00000 -0.00000 0.00002 0.00002 1.90587 A60 1.89125 -0.00001 -0.00000 -0.00000 -0.00001 1.89124 A61 1.93024 -0.00000 0.00010 -0.00001 0.00009 1.93033 A62 1.96179 -0.00000 0.00002 0.00000 0.00002 1.96182 A63 1.89683 0.00001 -0.00007 0.00000 -0.00006 1.89677 A64 1.87927 0.00001 -0.00013 0.00001 -0.00012 1.87915 A65 1.90275 0.00000 0.00006 -0.00000 0.00006 1.90281 A66 2.04233 0.00008 0.00023 -0.00003 0.00020 2.04253 A67 2.37067 -0.00004 0.00003 0.00011 0.00014 2.37081 A68 1.85539 -0.00002 0.00015 0.00004 0.00019 1.85557 A69 2.13226 0.00002 -0.00012 -0.00002 -0.00014 2.13212 A70 1.87108 -0.00004 -0.00002 -0.00001 -0.00003 1.87105 A71 2.27968 0.00001 0.00013 0.00003 0.00017 2.27984 A72 1.86934 -0.00002 0.00003 0.00002 0.00004 1.86939 A73 2.13312 0.00001 -0.00008 -0.00001 -0.00009 2.13303 A74 2.28059 0.00000 0.00006 -0.00001 0.00005 2.28063 A75 1.95039 0.00002 0.00021 0.00001 0.00022 1.95061 A76 1.89725 0.00000 -0.00035 -0.00001 -0.00036 1.89689 A77 1.88074 -0.00002 0.00015 0.00001 0.00016 1.88090 A78 1.90917 -0.00002 -0.00006 -0.00002 -0.00007 1.90910 A79 1.89573 0.00000 -0.00031 -0.00005 -0.00037 1.89537 A80 1.93068 0.00001 0.00038 0.00006 0.00044 1.93112 A81 1.87270 -0.00002 0.00001 -0.00002 -0.00002 1.87269 A82 1.94447 0.00000 -0.00022 0.00000 -0.00022 1.94424 A83 1.95490 0.00001 0.00010 0.00003 0.00013 1.95503 A84 1.89131 0.00000 0.00001 -0.00001 -0.00001 1.89130 A85 1.89385 0.00000 0.00006 0.00000 0.00006 1.89391 A86 1.90472 -0.00000 0.00006 -0.00000 0.00006 1.90477 A87 1.90155 0.00001 0.00015 0.00005 0.00020 1.90176 A88 1.91936 -0.00001 -0.00031 -0.00012 -0.00044 1.91892 A89 1.94587 0.00000 0.00007 0.00005 0.00013 1.94600 A90 1.90195 0.00000 0.00007 -0.00000 0.00007 1.90202 A91 1.88766 -0.00000 -0.00002 0.00001 -0.00001 1.88765 A92 1.90671 0.00000 0.00003 0.00001 0.00005 1.90676 A93 1.90132 -0.00000 -0.00001 -0.00002 -0.00004 1.90128 A94 1.95741 -0.00001 0.00016 0.00009 0.00024 1.95765 A95 1.92425 -0.00001 -0.00008 -0.00007 -0.00014 1.92411 A96 1.88419 0.00001 -0.00001 0.00000 -0.00001 1.88418 A97 1.89630 0.00001 -0.00016 -0.00001 -0.00017 1.89613 A98 1.89907 0.00001 0.00010 0.00001 0.00011 1.89918 A99 1.91595 -0.00000 -0.00002 0.00001 -0.00002 1.91593 A100 2.17326 -0.00001 0.00013 0.00001 0.00014 2.17340 A101 2.19350 0.00001 -0.00009 -0.00001 -0.00011 2.19340 A102 2.11394 0.00001 -0.00015 -0.00002 -0.00017 2.11377 A103 1.88334 0.00001 0.00007 0.00001 0.00007 1.88341 A104 2.28589 -0.00001 0.00008 0.00001 0.00010 2.28599 A105 1.86410 -0.00000 0.00002 -0.00001 0.00002 1.86411 A106 2.12753 0.00001 -0.00014 -0.00002 -0.00016 2.12737 A107 2.29152 -0.00001 0.00012 0.00003 0.00014 2.29167 A108 1.90859 0.00000 -0.00003 0.00002 -0.00002 1.90857 A109 1.88473 0.00000 0.00003 -0.00003 -0.00001 1.88472 A110 1.88448 -0.00000 0.00002 0.00004 0.00007 1.88455 A111 1.92458 -0.00001 0.00009 0.00002 0.00010 1.92468 A112 1.92232 0.00002 -0.00011 -0.00009 -0.00020 1.92213 A113 1.93813 -0.00001 0.00000 0.00005 0.00005 1.93818 A114 1.88367 -0.00000 0.00000 -0.00000 -0.00000 1.88366 A115 1.94199 0.00001 -0.00010 -0.00004 -0.00015 1.94185 A116 1.94555 -0.00001 -0.00002 0.00000 -0.00002 1.94554 A117 1.89160 -0.00000 -0.00003 -0.00001 -0.00004 1.89155 A118 1.88888 0.00000 -0.00001 0.00001 -0.00000 1.88888 A119 1.91043 -0.00000 0.00016 0.00004 0.00020 1.91064 A120 1.89750 -0.00001 0.00001 -0.00002 -0.00001 1.89749 A121 1.93259 0.00000 0.00005 0.00002 0.00007 1.93266 A122 1.94730 -0.00000 0.00003 0.00002 0.00005 1.94734 A123 1.89815 0.00000 -0.00001 0.00000 -0.00001 1.89813 A124 1.88491 0.00001 -0.00007 -0.00002 -0.00009 1.88482 A125 1.90219 0.00000 -0.00000 -0.00001 -0.00001 1.90218 A126 1.89680 -0.00000 -0.00006 -0.00005 -0.00010 1.89670 A127 1.93970 -0.00001 -0.00003 -0.00002 -0.00006 1.93964 A128 1.92826 0.00000 0.00003 0.00001 0.00004 1.92830 A129 1.88941 0.00000 0.00005 0.00002 0.00007 1.88948 A130 1.90805 0.00000 0.00008 0.00004 0.00012 1.90817 A131 1.90100 0.00000 -0.00007 0.00001 -0.00006 1.90094 A132 2.06983 -0.00000 0.00000 0.00003 0.00003 2.06986 A133 2.16739 -0.00001 0.00002 -0.00003 -0.00001 2.16738 A134 2.04418 0.00001 0.00000 0.00000 0.00001 2.04419 A135 2.07301 -0.00000 0.00002 0.00000 0.00002 2.07303 A136 2.12757 -0.00000 -0.00002 -0.00000 -0.00002 2.12755 A137 2.08259 0.00000 -0.00000 0.00000 0.00000 2.08259 A138 2.09713 0.00000 -0.00005 -0.00000 -0.00005 2.09708 A139 2.09056 -0.00000 0.00003 0.00000 0.00003 2.09059 A140 2.09549 -0.00000 0.00002 0.00000 0.00002 2.09552 A141 2.09773 -0.00000 0.00003 -0.00000 0.00002 2.09775 A142 2.08638 0.00000 -0.00002 -0.00000 -0.00002 2.08636 A143 2.09907 0.00000 -0.00001 0.00000 -0.00000 2.09907 A144 2.09504 0.00000 0.00002 0.00001 0.00003 2.09507 A145 2.09584 0.00000 -0.00001 0.00000 -0.00000 2.09583 A146 2.09231 -0.00000 -0.00001 -0.00001 -0.00002 2.09229 A147 2.12178 -0.00000 0.00001 -0.00000 0.00001 2.12179 A148 2.09116 0.00000 0.00000 0.00000 0.00001 2.09116 A149 2.07023 0.00000 -0.00001 -0.00000 -0.00001 2.07022 A150 3.25519 -0.00093 0.00040 -0.00001 0.00040 3.25558 A151 3.04496 -0.00053 -0.00100 -0.00014 -0.00114 3.04382 D1 -0.95057 -0.00327 -0.00108 -0.00069 -0.00177 -0.95234 D2 -2.73017 -0.00225 0.00026 -0.00038 -0.00012 -2.73029 D3 2.28766 -0.00274 -0.00008 -0.00055 -0.00063 2.28702 D4 0.36122 -0.00937 0.00003 0.00011 0.00014 0.36136 D5 3.03531 -0.00682 0.00112 0.00032 0.00144 3.03675 D6 -0.14320 -0.00078 -0.00025 -0.00004 -0.00029 -0.14348 D7 2.68754 -0.00091 -0.00025 -0.00007 -0.00032 2.68722 D8 -1.99299 0.00134 0.00118 0.00032 0.00150 -1.99148 D9 0.83775 0.00121 0.00118 0.00029 0.00147 0.83922 D10 1.11344 0.00008 0.00030 0.00016 0.00047 1.11390 D11 -2.33902 -0.00006 0.00030 0.00013 0.00044 -2.33858 D12 1.71537 0.00191 0.00068 -0.00000 0.00068 1.71606 D13 -1.21210 0.00174 -0.00227 -0.00090 -0.00317 -1.21527 D14 -0.97255 -0.00054 -0.00048 -0.00021 -0.00069 -0.97324 D15 2.38316 -0.00072 -0.00344 -0.00111 -0.00454 2.37862 D16 0.75694 -0.00661 0.00054 0.00018 0.00072 0.75767 D17 -0.54163 -0.00017 -0.00036 -0.00009 -0.00046 -0.54209 D18 1.47520 0.00001 -0.00079 -0.00020 -0.00099 1.47422 D19 -2.66614 -0.00003 -0.00052 -0.00004 -0.00056 -2.66670 D20 2.36042 -0.00014 -0.00050 -0.00028 -0.00078 2.35964 D21 -1.90593 0.00004 -0.00092 -0.00039 -0.00131 -1.90724 D22 0.23591 -0.00001 -0.00065 -0.00023 -0.00089 0.23502 D23 -0.47199 0.00002 0.00006 -0.00001 0.00005 -0.47194 D24 2.87922 0.00004 0.00002 -0.00004 -0.00002 2.87920 D25 2.87547 0.00001 0.00015 0.00015 0.00030 2.87577 D26 -0.05651 0.00002 0.00011 0.00012 0.00023 -0.05628 D27 0.22750 -0.00005 0.00046 0.00015 0.00061 0.22811 D28 -2.89871 -0.00005 0.00003 0.00019 0.00022 -2.89850 D29 -3.12632 0.00001 0.00032 -0.00002 0.00030 -3.12601 D30 0.03065 0.00001 -0.00010 0.00001 -0.00009 0.03056 D31 -2.78324 0.00014 -0.00004 -0.00015 -0.00019 -2.78343 D32 0.06118 -0.00004 -0.00008 -0.00021 -0.00028 0.06090 D33 0.54535 0.00014 -0.00141 -0.00024 -0.00165 0.54369 D34 -2.89342 -0.00004 -0.00145 -0.00030 -0.00175 -2.89517 D35 -0.04345 0.00005 0.00002 0.00022 0.00023 -0.04322 D36 3.11588 0.00000 0.00010 0.00025 0.00035 3.11623 D37 2.92912 0.00006 0.00122 0.00032 0.00154 2.93065 D38 -0.19474 0.00002 0.00130 0.00035 0.00165 -0.19309 D39 0.11091 -0.00001 0.00117 0.00006 0.00123 0.11214 D40 -2.04886 -0.00003 0.00145 -0.00000 0.00145 -2.04741 D41 2.15639 -0.00002 0.00137 0.00010 0.00148 2.15787 D42 -2.82555 -0.00001 -0.00030 -0.00005 -0.00035 -2.82591 D43 1.29787 -0.00003 -0.00002 -0.00011 -0.00013 1.29773 D44 -0.78007 -0.00001 -0.00010 -0.00001 -0.00011 -0.78017 D45 0.72179 -0.00002 0.00037 0.00013 0.00051 0.72230 D46 -1.32647 -0.00019 0.00055 0.00017 0.00073 -1.32574 D47 2.83743 -0.00012 0.00053 0.00016 0.00068 2.83811 D48 -2.46176 0.00020 0.00298 0.00104 0.00402 -2.45774 D49 1.77317 0.00003 0.00316 0.00107 0.00424 1.77740 D50 -0.34612 0.00010 0.00314 0.00106 0.00420 -0.34193 D51 0.16575 0.00023 0.00007 0.00003 0.00010 0.16585 D52 -3.13073 0.00035 0.00219 0.00069 0.00288 -3.12785 D53 -2.94068 0.00005 -0.00214 -0.00073 -0.00286 -2.94354 D54 0.04603 0.00017 -0.00001 -0.00007 -0.00008 0.04595 D55 0.02273 -0.00019 -0.00204 -0.00078 -0.00283 0.01990 D56 -3.13664 -0.00031 -0.00219 -0.00065 -0.00284 -3.13948 D57 3.12663 0.00000 0.00029 0.00003 0.00032 3.12695 D58 -0.03274 -0.00011 0.00014 0.00016 0.00030 -0.03244 D59 2.90099 0.00001 0.00264 0.00078 0.00342 2.90441 D60 -0.04206 -0.00016 -0.00011 -0.00005 -0.00016 -0.04222 D61 -0.24176 0.00005 0.00471 0.00161 0.00632 -0.23544 D62 3.09837 -0.00012 0.00196 0.00079 0.00275 3.10112 D63 0.02255 0.00010 0.00020 0.00014 0.00034 0.02289 D64 -3.13499 0.00003 0.00030 0.00016 0.00046 -3.13453 D65 -3.11799 0.00006 -0.00169 -0.00062 -0.00231 -3.12029 D66 0.00766 -0.00001 -0.00159 -0.00059 -0.00218 0.00547 D67 -0.07997 -0.00003 -0.00218 -0.00106 -0.00324 -0.08322 D68 2.02879 -0.00003 -0.00236 -0.00108 -0.00344 2.02536 D69 -2.16134 -0.00003 -0.00201 -0.00101 -0.00302 -2.16437 D70 3.06034 0.00002 0.00011 -0.00014 -0.00003 3.06031 D71 -1.11408 0.00002 -0.00007 -0.00016 -0.00023 -1.11431 D72 0.97897 0.00002 0.00028 -0.00009 0.00019 0.97916 D73 0.10575 0.00005 0.00143 0.00017 0.00160 0.10735 D74 2.12373 0.00002 0.00115 0.00016 0.00130 2.12504 D75 -2.03376 0.00000 0.00117 0.00006 0.00123 -2.03254 D76 -2.99545 0.00002 0.00133 0.00031 0.00164 -2.99381 D77 -0.97747 -0.00001 0.00105 0.00030 0.00135 -0.97613 D78 1.14822 -0.00003 0.00107 0.00020 0.00127 1.14949 D79 -3.11686 -0.00005 -0.00003 0.00004 0.00002 -3.11684 D80 -0.00671 -0.00001 0.00028 0.00020 0.00048 -0.00623 D81 -0.01050 -0.00003 0.00006 -0.00008 -0.00001 -0.01051 D82 3.09965 0.00001 0.00037 0.00008 0.00045 3.10010 D83 -0.03208 0.00003 0.00010 -0.00000 0.00009 -0.03199 D84 3.11474 0.00004 -0.00012 0.00005 -0.00007 3.11467 D85 -3.14056 -0.00000 0.00002 0.00011 0.00013 -3.14043 D86 0.00626 0.00002 -0.00020 0.00017 -0.00003 0.00623 D87 0.01063 0.00003 0.00009 -0.00004 0.00005 0.01068 D88 -3.09907 -0.00001 -0.00022 -0.00020 -0.00042 -3.09949 D89 3.08054 0.00004 -0.00135 -0.00039 -0.00173 3.07881 D90 -0.02916 0.00001 -0.00166 -0.00055 -0.00221 -0.03137 D91 -0.00647 -0.00002 -0.00021 0.00015 -0.00007 -0.00654 D92 3.12742 0.00000 -0.00033 -0.00005 -0.00038 3.12704 D93 -3.07937 -0.00004 0.00116 0.00048 0.00163 -3.07773 D94 0.05452 -0.00002 0.00104 0.00028 0.00133 0.05585 D95 0.10687 -0.00000 0.00215 0.00053 0.00268 0.10955 D96 2.20139 -0.00002 0.00225 0.00054 0.00279 2.20418 D97 -1.98478 -0.00003 0.00228 0.00060 0.00288 -1.98190 D98 -3.11734 0.00002 0.00049 0.00013 0.00062 -3.11672 D99 -1.02282 0.00000 0.00059 0.00014 0.00074 -1.02209 D100 1.07419 -0.00001 0.00063 0.00020 0.00083 1.07502 D101 1.13980 -0.00010 -0.00120 -0.00038 -0.00158 1.13822 D102 -1.93557 -0.00011 -0.00158 -0.00055 -0.00213 -1.93771 D103 -0.93752 0.00011 -0.00123 -0.00041 -0.00163 -0.93916 D104 2.27029 0.00011 -0.00161 -0.00057 -0.00218 2.26810 D105 -3.01518 0.00000 -0.00098 -0.00029 -0.00128 -3.01645 D106 0.19264 0.00000 -0.00137 -0.00046 -0.00183 0.19081 D107 0.00763 -0.00003 0.00005 -0.00014 -0.00009 0.00754 D108 3.12940 0.00001 -0.00005 -0.00017 -0.00022 3.12918 D109 -3.11680 -0.00004 -0.00042 -0.00010 -0.00052 -3.11732 D110 0.00497 0.00001 -0.00053 -0.00013 -0.00066 0.00431 D111 3.10357 -0.00002 0.00029 -0.00016 0.00014 3.10371 D112 -1.08338 -0.00001 0.00009 -0.00015 -0.00006 -1.08344 D113 1.04496 -0.00002 0.00036 -0.00015 0.00021 1.04517 D114 -1.03999 0.00000 0.00011 -0.00012 -0.00000 -1.04000 D115 1.05624 0.00001 -0.00009 -0.00011 -0.00020 1.05604 D116 -3.09861 0.00000 0.00018 -0.00011 0.00007 -3.09854 D117 1.05506 -0.00001 0.00002 -0.00006 -0.00004 1.05502 D118 -3.13189 0.00000 -0.00019 -0.00005 -0.00024 -3.13212 D119 -1.00355 -0.00001 0.00009 -0.00006 0.00003 -1.00352 D120 -3.03956 0.00001 -0.00141 -0.00035 -0.00177 -3.04133 D121 -0.97065 0.00001 -0.00138 -0.00034 -0.00172 -0.97238 D122 1.14595 0.00001 -0.00149 -0.00033 -0.00182 1.14413 D123 1.09461 -0.00001 -0.00110 -0.00040 -0.00150 1.09312 D124 -3.11966 -0.00001 -0.00107 -0.00038 -0.00146 -3.12112 D125 -1.00306 -0.00001 -0.00118 -0.00038 -0.00155 -1.00462 D126 -0.98000 -0.00000 -0.00113 -0.00053 -0.00165 -0.98165 D127 1.08891 -0.00001 -0.00110 -0.00052 -0.00161 1.08730 D128 -3.07767 -0.00000 -0.00120 -0.00051 -0.00171 -3.07938 D129 -3.00473 0.00000 -0.00124 -0.00043 -0.00167 -3.00640 D130 -0.92732 0.00000 -0.00126 -0.00044 -0.00170 -0.92902 D131 1.20379 0.00000 -0.00109 -0.00044 -0.00153 1.20226 D132 -0.92303 0.00000 -0.00125 -0.00044 -0.00169 -0.92473 D133 1.15438 0.00000 -0.00128 -0.00044 -0.00172 1.15265 D134 -2.99769 0.00000 -0.00111 -0.00045 -0.00156 -2.99925 D135 1.19723 0.00001 -0.00140 -0.00035 -0.00174 1.19549 D136 -3.00854 0.00000 -0.00142 -0.00035 -0.00177 -3.01031 D137 -0.87743 0.00000 -0.00125 -0.00036 -0.00160 -0.87903 D138 0.00608 0.00001 -0.00021 -0.00018 -0.00038 0.00570 D139 -3.11772 0.00008 -0.00032 -0.00020 -0.00052 -3.11824 D140 3.12786 -0.00012 -0.00037 -0.00003 -0.00041 3.12745 D141 0.00405 -0.00005 -0.00048 -0.00006 -0.00054 0.00351 D142 -3.03645 0.00001 0.00098 0.00058 0.00156 -3.03489 D143 -0.96894 0.00000 0.00086 0.00055 0.00142 -0.96752 D144 1.17014 0.00001 0.00085 0.00057 0.00142 1.17156 D145 1.14492 -0.00000 0.00133 0.00060 0.00193 1.14685 D146 -3.07075 -0.00000 0.00121 0.00057 0.00178 -3.06897 D147 -0.93167 0.00000 0.00119 0.00059 0.00178 -0.92989 D148 -0.96397 -0.00000 0.00109 0.00057 0.00166 -0.96231 D149 1.10354 -0.00001 0.00097 0.00054 0.00151 1.10506 D150 -3.04056 -0.00000 0.00095 0.00056 0.00152 -3.03905 D151 3.11633 -0.00001 0.00131 0.00040 0.00171 3.11804 D152 -1.08335 -0.00001 0.00131 0.00035 0.00167 -1.08168 D153 1.03430 -0.00002 0.00119 0.00032 0.00152 1.03582 D154 -1.03289 0.00001 0.00131 0.00040 0.00171 -1.03119 D155 1.05062 0.00001 0.00131 0.00035 0.00166 1.05228 D156 -3.11492 0.00000 0.00119 0.00032 0.00151 -3.11341 D157 1.05461 0.00001 0.00113 0.00036 0.00148 1.05609 D158 3.13812 0.00001 0.00112 0.00031 0.00143 3.13955 D159 -1.02742 0.00000 0.00100 0.00028 0.00128 -1.02613 D160 3.11934 0.00000 0.00183 0.00047 0.00230 3.12163 D161 -1.07915 0.00001 0.00190 0.00051 0.00241 -1.07674 D162 1.03995 0.00000 0.00208 0.00054 0.00261 1.04256 D163 1.00350 -0.00001 0.00167 0.00047 0.00215 1.00565 D164 3.08820 -0.00001 0.00174 0.00052 0.00226 3.09046 D165 -1.07589 -0.00001 0.00192 0.00055 0.00247 -1.07342 D166 -1.09207 0.00000 0.00171 0.00049 0.00220 -1.08987 D167 0.99263 0.00000 0.00178 0.00054 0.00232 0.99494 D168 3.11172 -0.00000 0.00196 0.00057 0.00252 3.11424 D169 0.00014 0.00000 0.00025 -0.00019 0.00006 0.00020 D170 -3.13274 -0.00002 0.00038 0.00003 0.00041 -3.13233 D171 -3.13552 0.00002 0.00001 -0.00013 -0.00012 -3.13564 D172 0.01478 -0.00000 0.00014 0.00009 0.00023 0.01501 D173 3.12790 -0.00000 -0.00050 -0.00022 -0.00072 3.12717 D174 -1.08207 -0.00000 -0.00060 -0.00026 -0.00086 -1.08293 D175 1.05592 -0.00001 -0.00048 -0.00024 -0.00071 1.05520 D176 1.05801 0.00000 -0.00057 -0.00020 -0.00077 1.05724 D177 3.13123 0.00000 -0.00066 -0.00024 -0.00091 3.13033 D178 -1.01397 0.00000 -0.00054 -0.00022 -0.00076 -1.01473 D179 -1.08705 0.00001 -0.00056 -0.00021 -0.00077 -1.08782 D180 0.98617 0.00001 -0.00065 -0.00025 -0.00091 0.98526 D181 3.12415 0.00001 -0.00053 -0.00023 -0.00076 3.12339 D182 -3.12345 0.00000 0.00025 0.00019 0.00044 -3.12301 D183 -1.03916 0.00000 0.00027 0.00019 0.00046 -1.03870 D184 1.08283 0.00000 0.00032 0.00021 0.00053 1.08336 D185 -1.03903 -0.00001 0.00028 0.00020 0.00048 -1.03855 D186 1.04527 -0.00001 0.00030 0.00020 0.00050 1.04576 D187 -3.11593 -0.00001 0.00035 0.00022 0.00057 -3.11536 D188 1.09676 0.00001 0.00021 0.00013 0.00033 1.09710 D189 -3.10213 0.00001 0.00022 0.00013 0.00035 -3.10177 D190 -0.98013 0.00001 0.00027 0.00015 0.00042 -0.97971 D191 -3.12182 0.00000 0.00106 0.00052 0.00158 -3.12024 D192 -1.04441 0.00000 0.00107 0.00049 0.00157 -1.04285 D193 1.06795 0.00000 0.00098 0.00050 0.00148 1.06943 D194 1.07839 -0.00001 0.00115 0.00052 0.00167 1.08007 D195 -3.12738 -0.00001 0.00116 0.00050 0.00166 -3.12572 D196 -1.01501 -0.00001 0.00107 0.00050 0.00157 -1.01344 D197 -1.05871 -0.00000 0.00111 0.00053 0.00164 -1.05706 D198 1.01871 -0.00000 0.00112 0.00051 0.00163 1.02033 D199 3.13107 -0.00000 0.00103 0.00051 0.00154 3.13261 D200 0.04433 0.00000 -0.00027 -0.00013 -0.00040 0.04393 D201 -3.09161 0.00000 -0.00033 -0.00014 -0.00047 -3.09207 D202 3.12438 0.00000 0.00009 0.00003 0.00011 3.12449 D203 -0.01156 0.00000 0.00003 0.00001 0.00005 -0.01151 D204 3.08774 -0.00000 0.00035 0.00014 0.00049 3.08823 D205 -0.04785 -0.00000 0.00029 0.00014 0.00043 -0.04742 D206 0.01147 -0.00000 -0.00003 -0.00003 -0.00006 0.01141 D207 -3.12411 -0.00000 -0.00009 -0.00003 -0.00011 -3.12423 D208 -3.14018 0.00000 -0.00004 0.00001 -0.00003 -3.14021 D209 0.00373 -0.00000 0.00001 0.00000 0.00002 0.00375 D210 0.00710 0.00000 -0.00009 -0.00000 -0.00009 0.00700 D211 -3.13217 -0.00000 -0.00004 -0.00001 -0.00005 -3.13222 D212 -3.14041 -0.00000 -0.00004 -0.00001 -0.00005 -3.14046 D213 0.00459 -0.00000 -0.00007 -0.00000 -0.00007 0.00452 D214 0.00350 -0.00000 0.00001 -0.00002 -0.00000 0.00349 D215 -3.13468 -0.00000 -0.00002 -0.00001 -0.00003 -3.13471 D216 3.13454 0.00000 0.00003 0.00001 0.00004 3.13458 D217 -0.00465 0.00000 0.00007 -0.00001 0.00006 -0.00459 D218 -0.00364 0.00000 -0.00000 0.00002 0.00002 -0.00362 D219 3.14036 0.00000 0.00004 -0.00000 0.00004 3.14039 D220 -0.00363 0.00000 -0.00002 0.00003 0.00001 -0.00362 D221 3.13203 0.00000 0.00004 0.00003 0.00006 3.13209 D222 3.14036 0.00000 0.00002 0.00001 0.00003 3.14039 D223 -0.00717 0.00000 0.00008 0.00000 0.00008 -0.00709 Item Value Threshold Converged? Maximum Force 0.009369 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.016897 0.001800 NO RMS Displacement 0.003175 0.001200 NO Predicted change in Energy=-3.036321D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.775265 -0.647618 0.110889 2 16 0 -1.706306 0.600007 -1.541218 3 16 0 -4.459249 -0.282356 0.015863 4 16 0 -3.685517 0.973617 1.436403 5 16 0 -1.895381 0.076056 1.920037 6 7 0 1.739916 -0.293220 1.161827 7 7 0 0.780510 -1.679547 2.552958 8 7 0 1.619302 -0.656223 -1.321336 9 7 0 0.285592 -2.040400 -2.352612 10 7 0 1.381885 1.695377 -0.426531 11 7 0 0.130534 3.472210 -0.145582 12 5 0 2.139666 0.321369 -0.217484 13 6 0 0.617154 -1.054937 1.348458 14 6 0 2.562300 -0.388326 2.279204 15 1 0 3.502371 0.149560 2.349810 16 6 0 1.966981 -1.243848 3.148674 17 1 0 2.283595 -1.594236 4.124389 18 6 0 0.014764 -2.836292 3.126656 19 6 0 -0.962066 -3.404048 2.092333 20 1 0 -1.466931 -4.270062 2.548655 21 1 0 -1.721492 -2.673950 1.780509 22 1 0 -0.407040 -3.750959 1.204391 23 6 0 -0.707730 -2.395229 4.408637 24 1 0 -1.179379 -3.275454 4.873893 25 1 0 0.010818 -1.971147 5.129825 26 1 0 -1.481260 -1.646876 4.186664 27 6 0 1.029552 -3.950350 3.466217 28 1 0 0.469737 -4.852780 3.755787 29 1 0 1.652505 -4.187906 2.588859 30 1 0 1.684098 -3.679025 4.307918 31 6 0 0.396105 -1.254093 -1.245902 32 6 0 2.249002 -1.022474 -2.504639 33 1 0 3.231683 -0.649092 -2.775910 34 6 0 1.422551 -1.889238 -3.148396 35 1 0 1.546210 -2.419063 -4.086447 36 6 0 -0.830023 -2.954456 -2.750951 37 6 0 -1.910192 -3.038676 -1.666881 38 1 0 -2.632719 -3.808091 -1.983381 39 1 0 -1.484420 -3.340503 -0.698829 40 1 0 -2.445203 -2.087365 -1.543987 41 6 0 -1.455212 -2.429817 -4.054973 42 1 0 -2.261555 -3.113075 -4.365570 43 1 0 -1.879187 -1.426235 -3.891309 44 1 0 -0.713020 -2.382471 -4.868157 45 6 0 -0.234139 -4.359848 -2.961137 46 1 0 -1.043686 -5.053790 -3.235435 47 1 0 0.515059 -4.376913 -3.767231 48 1 0 0.236627 -4.717753 -2.030460 49 6 0 0.608913 2.360155 0.436319 50 1 0 0.383131 2.025815 1.443797 51 6 0 1.388579 2.403463 -1.614134 52 1 0 1.954163 2.053059 -2.473801 53 6 0 0.610322 3.512312 -1.446183 54 1 0 0.350494 4.314342 -2.128135 55 6 0 -0.831433 4.466110 0.430929 56 6 0 -1.101787 4.118818 1.897348 57 1 0 -1.796974 4.869628 2.300404 58 1 0 -1.569358 3.125598 1.993087 59 1 0 -0.176865 4.148776 2.496216 60 6 0 -0.194949 5.860367 0.322545 61 1 0 -0.884049 6.598154 0.760442 62 1 0 0.758983 5.897248 0.871714 63 1 0 -0.015613 6.143149 -0.726402 64 6 0 -2.135828 4.389780 -0.380231 65 1 0 -2.843971 5.131902 0.020236 66 1 0 -1.957083 4.621359 -1.442877 67 1 0 -2.579296 3.384036 -0.303520 68 6 0 3.746145 0.524581 -0.311566 69 6 0 4.574558 -0.620533 -0.301863 70 1 0 4.104755 -1.612567 -0.273277 71 6 0 5.969040 -0.523682 -0.320933 72 1 0 6.582744 -1.428889 -0.314058 73 6 0 6.579775 0.739633 -0.346071 74 1 0 7.669828 0.823181 -0.362156 75 6 0 5.784474 1.890154 -0.346270 76 1 0 6.251924 2.878823 -0.359124 77 6 0 4.384841 1.778310 -0.327030 78 1 0 3.785316 2.695159 -0.318493 79 16 0 -3.768559 0.534580 -1.735308 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0862556 0.0720773 0.0621624 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7409.0514580021 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187254 LenP2D= 359407. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.46D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000273 0.000220 -0.000630 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73566912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 145. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3883 2445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1244. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2903 167. Error on total polarization charges = 0.02437 SCF Done: E(RMN15L) = -4904.30947222 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187254 LenP2D= 359407. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000135117 0.000785127 -0.000650052 2 16 -0.001995300 0.000246153 -0.000616858 3 16 -0.000755167 0.000786821 -0.002861686 4 16 0.001090240 -0.000846455 0.000114225 5 16 0.000004364 -0.000139525 0.001394949 6 7 -0.000022512 0.000061970 0.000103042 7 7 0.000039256 0.000107599 -0.000048294 8 7 0.000043933 0.000020634 0.000086927 9 7 0.000105698 0.000066932 -0.000205470 10 7 -0.000209884 0.000081118 -0.000053098 11 7 0.000034216 -0.000075064 0.000051420 12 5 0.000077903 -0.000009800 -0.000046747 13 6 0.000582767 0.000010031 -0.000142545 14 6 -0.000005198 -0.000120426 -0.000076018 15 1 0.000042301 0.000079766 -0.000011813 16 6 -0.000037982 -0.000173012 0.000050775 17 1 -0.000036309 0.000090295 0.000022966 18 6 -0.000048303 0.000040103 0.000043929 19 6 0.000029623 0.000006418 0.000087866 20 1 0.000005539 0.000003865 0.000020921 21 1 0.000000357 -0.000039458 -0.000027409 22 1 -0.000031633 -0.000000104 -0.000030297 23 6 0.000032374 0.000002120 -0.000050003 24 1 -0.000012883 -0.000003252 0.000041221 25 1 -0.000009400 0.000051665 -0.000003349 26 1 0.000002819 0.000002220 0.000028714 27 6 -0.000032370 0.000002042 -0.000010920 28 1 -0.000006670 -0.000036026 0.000029285 29 1 0.000049034 0.000005084 -0.000021945 30 1 -0.000000910 -0.000006518 0.000002385 31 6 0.000029830 -0.000262854 0.000327272 32 6 -0.000136740 0.000012139 0.000018637 33 1 0.000073525 0.000042688 -0.000049932 34 6 -0.000097639 0.000001199 0.000034953 35 1 0.000083858 -0.000041806 0.000000362 36 6 0.000018452 -0.000027173 0.000087598 37 6 0.000027487 0.000019280 0.000017351 38 1 0.000011890 -0.000013240 0.000003593 39 1 -0.000014598 -0.000003051 0.000012182 40 1 -0.000027919 -0.000009160 -0.000020192 41 6 0.000046707 -0.000022407 0.000052867 42 1 -0.000005872 -0.000032698 0.000021715 43 1 -0.000034536 -0.000020124 -0.000049925 44 1 0.000027011 0.000016502 -0.000016694 45 6 -0.000052383 -0.000030693 -0.000009968 46 1 -0.000007262 -0.000000444 -0.000008073 47 1 0.000057306 0.000001077 -0.000022866 48 1 0.000013914 0.000030169 -0.000014522 49 6 0.000159077 -0.000042714 -0.000118693 50 1 -0.000045002 0.000019386 0.000067973 51 6 0.000017333 0.000042320 0.000058253 52 1 0.000073573 -0.000016718 -0.000022039 53 6 -0.000108457 0.000030334 0.000048289 54 1 0.000025287 -0.000036812 -0.000072007 55 6 -0.000001472 0.000005573 0.000013084 56 6 0.000009088 -0.000011547 -0.000049208 57 1 -0.000015897 -0.000011936 -0.000006514 58 1 -0.000002537 0.000032744 0.000010506 59 1 0.000005841 0.000037330 0.000015344 60 6 0.000006310 0.000006777 0.000017946 61 1 -0.000041267 -0.000006293 -0.000011650 62 1 0.000006351 0.000037007 0.000004242 63 1 0.000027038 -0.000015223 -0.000017788 64 6 0.000021514 0.000049012 -0.000119233 65 1 -0.000009287 0.000000830 0.000002467 66 1 0.000010052 0.000002397 -0.000026925 67 1 0.000010328 -0.000038402 0.000054419 68 6 -0.000009879 -0.000030330 0.000024862 69 6 -0.000004207 0.000019423 -0.000090814 70 1 -0.000003675 -0.000035985 0.000061789 71 6 -0.000049520 -0.000010469 -0.000062631 72 1 0.000063982 0.000031058 0.000063794 73 6 -0.000058584 -0.000075929 0.000008293 74 1 0.000049437 0.000063802 -0.000007248 75 6 -0.000015662 -0.000057943 0.000081499 76 1 -0.000000273 0.000040302 -0.000072875 77 6 0.000063903 0.000040745 0.000051224 78 1 -0.000055557 -0.000022958 -0.000063908 79 16 0.001058346 -0.000705511 0.002551065 ------------------------------------------------------------------- Cartesian Forces: Max 0.002861686 RMS 0.000343469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009255996 RMS 0.000822427 Search for a local minimum. Step number 35 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -3.51D-06 DEPred=-3.04D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 4.2426D-01 6.8058D-02 Trust test= 1.16D+00 RLast= 2.27D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 0 0 1 1 1 1 1 1 -1 1 1 0 1 -1 1 0 -1 ITU= 1 -1 0 0 0 -1 1 -1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00250 0.00327 0.00336 0.00353 0.00416 Eigenvalues --- 0.00422 0.00428 0.00497 0.00526 0.00574 Eigenvalues --- 0.00671 0.00803 0.00899 0.01128 0.01232 Eigenvalues --- 0.01308 0.01354 0.01478 0.01523 0.01741 Eigenvalues --- 0.01824 0.01935 0.02012 0.02147 0.02196 Eigenvalues --- 0.02223 0.02247 0.02279 0.02291 0.02318 Eigenvalues --- 0.02335 0.02339 0.02478 0.02487 0.02521 Eigenvalues --- 0.02555 0.02591 0.02596 0.02618 0.02640 Eigenvalues --- 0.03320 0.03488 0.03841 0.04103 0.04560 Eigenvalues --- 0.04699 0.04872 0.05054 0.05351 0.05373 Eigenvalues --- 0.05454 0.05470 0.05499 0.05511 0.05529 Eigenvalues --- 0.05574 0.05581 0.05616 0.05648 0.05717 Eigenvalues --- 0.05752 0.05773 0.05811 0.05814 0.05848 Eigenvalues --- 0.05863 0.05873 0.05955 0.06054 0.06096 Eigenvalues --- 0.06106 0.06166 0.06420 0.06744 0.07191 Eigenvalues --- 0.08397 0.09025 0.10718 0.11799 0.12712 Eigenvalues --- 0.13619 0.14014 0.14700 0.15247 0.15272 Eigenvalues --- 0.15511 0.15592 0.15800 0.15824 0.15926 Eigenvalues --- 0.15943 0.15958 0.15977 0.15989 0.15995 Eigenvalues --- 0.15996 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16003 Eigenvalues --- 0.16005 0.16008 0.16011 0.16020 0.16027 Eigenvalues --- 0.16033 0.16052 0.16072 0.16090 0.16118 Eigenvalues --- 0.16196 0.16238 0.16313 0.16414 0.16524 Eigenvalues --- 0.16953 0.17085 0.17695 0.18602 0.18923 Eigenvalues --- 0.20150 0.21409 0.21994 0.22017 0.22065 Eigenvalues --- 0.22752 0.22944 0.23059 0.23453 0.23541 Eigenvalues --- 0.23699 0.24315 0.24415 0.24685 0.25165 Eigenvalues --- 0.25883 0.26013 0.26396 0.27693 0.28620 Eigenvalues --- 0.28816 0.29142 0.29302 0.29392 0.29777 Eigenvalues --- 0.29946 0.30058 0.30123 0.30219 0.30897 Eigenvalues --- 0.31173 0.32172 0.32452 0.33217 0.33391 Eigenvalues --- 0.34640 0.37686 0.40426 0.41319 0.42184 Eigenvalues --- 0.42751 0.44316 0.44420 0.46650 0.46798 Eigenvalues --- 0.47187 0.48005 0.48175 0.48545 0.49324 Eigenvalues --- 0.49761 0.50691 0.51065 0.51124 0.51157 Eigenvalues --- 0.51255 0.51301 0.51311 0.51329 0.51340 Eigenvalues --- 0.51350 0.51352 0.51359 0.51385 0.51385 Eigenvalues --- 0.51392 0.51405 0.51408 0.51431 0.51453 Eigenvalues --- 0.51467 0.51470 0.51505 0.51545 0.51572 Eigenvalues --- 0.51674 0.51847 0.51928 0.53566 0.54187 Eigenvalues --- 0.55021 0.56127 0.56492 0.57277 0.57603 Eigenvalues --- 0.57611 0.57629 0.57644 0.57670 0.57693 Eigenvalues --- 0.57705 0.57728 0.57740 0.57809 0.57871 Eigenvalues --- 0.58614 0.66857 0.92305 1.12799 5.35276 Eigenvalues --- 109.24028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.92819392D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73281 1.79097 -1.11658 -0.59280 0.18559 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00160542 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28966 -0.00121 -0.00014 0.00023 0.00009 4.28976 R2 4.24721 -0.00040 -0.00014 -0.00036 -0.00050 4.24671 R3 3.60354 -0.00002 -0.00008 -0.00002 -0.00010 3.60344 R4 3.57593 0.00020 -0.00015 0.00004 -0.00010 3.57583 R5 3.91627 0.00015 0.00022 0.00046 0.00068 3.91695 R6 3.87005 -0.00197 -0.00005 -0.00018 -0.00023 3.86982 R7 3.89307 0.00106 0.00004 0.00025 0.00029 3.89335 R8 2.95186 0.00034 -0.00001 -0.00005 -0.00006 2.95180 R9 2.58805 0.00031 0.00001 -0.00007 -0.00007 2.58799 R10 2.62794 -0.00006 0.00003 0.00005 0.00008 2.62802 R11 2.58253 0.00011 0.00001 0.00009 0.00010 2.58263 R12 2.64050 -0.00007 0.00004 -0.00000 0.00004 2.64054 R13 2.83683 0.00010 -0.00004 -0.00009 -0.00012 2.83670 R14 2.95484 -0.00013 0.00006 -0.00001 0.00005 2.95489 R15 2.57679 -0.00010 -0.00004 -0.00009 -0.00013 2.57667 R16 2.62588 -0.00008 0.00004 0.00001 0.00006 2.62594 R17 2.57398 0.00013 -0.00001 0.00004 0.00003 2.57401 R18 2.63805 -0.00004 0.00003 0.00001 0.00004 2.63808 R19 2.82751 0.00011 -0.00008 0.00002 -0.00006 2.82745 R20 2.99140 0.00011 -0.00005 -0.00008 -0.00013 2.99127 R21 2.52399 -0.00005 0.00005 -0.00005 -0.00000 2.52398 R22 2.61291 0.00001 -0.00001 -0.00001 -0.00002 2.61289 R23 2.53823 0.00009 0.00002 -0.00008 -0.00007 2.53817 R24 2.62078 -0.00008 0.00003 0.00001 0.00004 2.62081 R25 2.83181 0.00001 0.00001 -0.00005 -0.00004 2.83176 R26 3.06516 -0.00004 0.00004 -0.00006 -0.00002 3.06513 R27 2.05106 0.00008 -0.00001 -0.00005 -0.00006 2.05100 R28 2.56495 0.00007 -0.00003 -0.00005 -0.00008 2.56488 R29 2.04844 0.00009 -0.00002 -0.00003 -0.00005 2.04840 R30 2.89466 0.00004 -0.00005 0.00006 0.00001 2.89466 R31 2.90306 0.00000 0.00004 -0.00001 0.00003 2.90309 R32 2.91914 -0.00002 0.00003 -0.00013 -0.00010 2.91904 R33 2.08136 0.00002 0.00002 -0.00002 -0.00000 2.08136 R34 2.07612 0.00004 0.00000 -0.00006 -0.00006 2.07606 R35 2.08457 -0.00003 0.00002 0.00001 0.00003 2.08460 R36 2.08189 0.00004 -0.00001 -0.00004 -0.00005 2.08183 R37 2.08408 0.00005 0.00000 -0.00002 -0.00001 2.08406 R38 2.07668 -0.00002 0.00001 -0.00002 -0.00001 2.07667 R39 2.08009 0.00004 0.00001 -0.00003 -0.00002 2.08008 R40 2.08236 0.00005 -0.00000 -0.00002 -0.00003 2.08233 R41 2.07914 -0.00001 -0.00001 -0.00003 -0.00004 2.07910 R42 2.05161 0.00010 -0.00002 -0.00004 -0.00006 2.05155 R43 2.56942 -0.00002 -0.00001 -0.00002 -0.00003 2.56939 R44 2.04924 0.00009 -0.00001 -0.00003 -0.00004 2.04920 R45 2.89632 0.00001 -0.00001 0.00009 0.00008 2.89640 R46 2.90710 0.00005 -0.00001 0.00008 0.00007 2.90717 R47 2.91188 -0.00004 0.00004 -0.00009 -0.00005 2.91183 R48 2.08232 0.00001 0.00001 -0.00002 -0.00001 2.08231 R49 2.07827 0.00001 -0.00002 -0.00005 -0.00007 2.07820 R50 2.07555 0.00004 -0.00002 -0.00005 -0.00006 2.07548 R51 2.08170 0.00004 -0.00000 -0.00003 -0.00003 2.08167 R52 2.08189 0.00006 -0.00001 -0.00001 -0.00002 2.08187 R53 2.08244 0.00003 0.00000 -0.00005 -0.00005 2.08239 R54 2.08055 -0.00000 0.00003 -0.00002 0.00001 2.08056 R55 2.07988 0.00006 -0.00001 -0.00004 -0.00005 2.07984 R56 2.08374 0.00001 0.00001 0.00001 0.00002 2.08376 R57 2.05083 0.00008 -0.00001 -0.00004 -0.00005 2.05078 R58 2.05424 0.00008 -0.00000 -0.00004 -0.00004 2.05420 R59 2.57962 -0.00002 -0.00003 0.00001 -0.00002 2.57961 R60 2.04913 0.00008 -0.00001 -0.00005 -0.00006 2.04907 R61 2.89325 0.00000 0.00002 -0.00004 -0.00002 2.89323 R62 2.90355 0.00002 0.00000 -0.00001 -0.00001 2.90354 R63 2.90628 -0.00001 0.00000 -0.00004 -0.00004 2.90625 R64 2.07823 0.00002 0.00001 -0.00002 -0.00001 2.07822 R65 2.08237 -0.00001 -0.00000 -0.00003 -0.00003 2.08234 R66 2.08301 0.00004 -0.00000 -0.00003 -0.00003 2.08297 R67 2.07951 0.00004 -0.00000 -0.00003 -0.00003 2.07947 R68 2.08122 0.00004 -0.00000 -0.00003 -0.00003 2.08118 R69 2.08078 0.00004 -0.00000 -0.00003 -0.00003 2.08075 R70 2.08092 0.00001 0.00001 -0.00002 -0.00000 2.08091 R71 2.08281 0.00002 0.00001 -0.00003 -0.00002 2.08279 R72 2.08219 0.00006 -0.00005 -0.00003 -0.00007 2.08212 R73 2.67091 -0.00002 0.00001 -0.00002 -0.00001 2.67089 R74 2.65909 0.00000 0.00000 -0.00002 -0.00002 2.65906 R75 2.07497 0.00007 -0.00001 -0.00006 -0.00006 2.07491 R76 2.64178 0.00001 -0.00000 -0.00001 -0.00001 2.64177 R77 2.06671 0.00010 -0.00001 -0.00005 -0.00006 2.06664 R78 2.65208 -0.00001 0.00001 -0.00002 -0.00001 2.65207 R79 2.06617 0.00008 -0.00001 -0.00005 -0.00006 2.06611 R80 2.64305 -0.00000 0.00000 -0.00001 -0.00001 2.64305 R81 2.06676 0.00008 -0.00001 -0.00005 -0.00006 2.06670 R82 2.65360 -0.00002 0.00002 -0.00002 0.00000 2.65360 R83 2.07019 0.00009 -0.00001 -0.00005 -0.00006 2.07012 A1 1.77671 -0.00222 0.00007 0.00038 0.00045 1.77717 A2 2.66645 0.00261 0.00028 -0.00097 -0.00070 2.66575 A3 1.47887 0.00132 0.00007 -0.00053 -0.00046 1.47841 A4 1.48096 0.00089 -0.00011 0.00056 0.00045 1.48141 A5 1.51564 -0.00018 -0.00007 -0.00019 -0.00025 1.51538 A6 2.04761 -0.00629 0.00009 -0.00003 0.00007 2.04768 A7 1.79665 0.00597 -0.00005 0.00000 -0.00004 1.79661 A8 1.96533 -0.00012 -0.00004 0.00001 -0.00004 1.96529 A9 2.15192 0.00022 -0.00001 0.00000 -0.00000 2.15191 A10 2.19575 -0.00014 0.00002 -0.00011 -0.00009 2.19566 A11 1.91482 -0.00008 -0.00002 0.00004 0.00003 1.91485 A12 1.91213 -0.00003 -0.00002 -0.00001 -0.00003 1.91210 A13 2.24982 0.00014 -0.00003 0.00018 0.00015 2.24998 A14 2.10653 -0.00012 0.00010 -0.00025 -0.00015 2.10638 A15 2.13365 -0.00004 -0.00007 0.00009 0.00002 2.13367 A16 2.23337 -0.00004 0.00010 -0.00011 -0.00001 2.23336 A17 1.91565 0.00009 -0.00001 0.00002 0.00000 1.91565 A18 1.91196 0.00000 -0.00001 -0.00002 -0.00004 1.91192 A19 2.25166 0.00013 0.00002 0.00007 0.00009 2.25175 A20 2.11957 -0.00013 -0.00001 -0.00005 -0.00006 2.11951 A21 2.24432 0.00037 -0.00001 -0.00023 -0.00024 2.24408 A22 2.15990 -0.00035 0.00002 0.00021 0.00023 2.16013 A23 1.87841 -0.00002 -0.00001 0.00001 0.00000 1.87841 A24 1.88285 0.00001 -0.00001 0.00002 0.00001 1.88286 A25 2.22823 0.00013 0.00002 -0.00006 -0.00004 2.22819 A26 2.16965 -0.00014 -0.00003 0.00004 0.00000 2.16965 A27 1.86733 -0.00026 -0.00003 0.00009 0.00005 1.86739 A28 1.91305 0.00030 0.00003 -0.00003 0.00000 1.91305 A29 1.93261 0.00004 -0.00001 -0.00005 -0.00006 1.93255 A30 1.86516 0.00027 -0.00007 0.00013 0.00006 1.86522 A31 1.94656 -0.00002 0.00005 -0.00022 -0.00017 1.94639 A32 1.93662 -0.00032 0.00004 0.00008 0.00012 1.93674 A33 1.97293 -0.00028 -0.00001 0.00001 0.00000 1.97293 A34 2.42937 0.00028 -0.00000 0.00001 0.00000 2.42938 A35 1.85076 -0.00000 0.00002 -0.00004 -0.00002 1.85074 A36 2.13008 -0.00000 -0.00003 -0.00004 -0.00007 2.13000 A37 1.87385 0.00005 0.00001 -0.00002 -0.00001 1.87384 A38 2.27914 -0.00005 0.00002 0.00007 0.00009 2.27923 A39 1.87115 0.00006 0.00001 0.00002 0.00002 1.87118 A40 2.13054 0.00000 -0.00002 -0.00004 -0.00006 2.13048 A41 2.28132 -0.00007 0.00001 0.00002 0.00003 2.28135 A42 1.93140 0.00003 -0.00011 0.00024 0.00013 1.93153 A43 1.91514 -0.00001 0.00003 -0.00011 -0.00008 1.91506 A44 1.88035 -0.00001 0.00012 -0.00024 -0.00012 1.88022 A45 1.94979 0.00002 -0.00001 0.00003 0.00002 1.94981 A46 1.87554 -0.00003 -0.00000 0.00002 0.00002 1.87556 A47 1.90983 -0.00000 -0.00002 0.00005 0.00003 1.90986 A48 1.87967 -0.00001 -0.00001 0.00005 0.00004 1.87971 A49 1.96725 0.00003 -0.00002 -0.00000 -0.00002 1.96723 A50 1.91690 -0.00001 -0.00003 0.00005 0.00002 1.91692 A51 1.89997 0.00000 -0.00001 -0.00003 -0.00004 1.89993 A52 1.89321 0.00001 -0.00001 -0.00000 -0.00001 1.89320 A53 1.90532 -0.00002 0.00008 -0.00006 0.00002 1.90535 A54 1.90114 -0.00000 0.00001 0.00004 0.00005 1.90119 A55 1.92803 0.00000 -0.00004 0.00004 -0.00000 1.92803 A56 1.93692 0.00001 -0.00001 -0.00007 -0.00008 1.93684 A57 1.88600 -0.00000 0.00002 0.00003 0.00005 1.88605 A58 1.90503 -0.00001 0.00002 -0.00003 -0.00001 1.90502 A59 1.90587 0.00000 0.00000 -0.00000 0.00000 1.90588 A60 1.89124 -0.00002 -0.00001 -0.00001 -0.00001 1.89123 A61 1.93033 -0.00001 0.00002 -0.00004 -0.00002 1.93031 A62 1.96182 0.00001 0.00003 -0.00003 0.00000 1.96182 A63 1.89677 0.00001 -0.00003 0.00003 0.00000 1.89677 A64 1.87915 0.00001 -0.00004 0.00006 0.00002 1.87917 A65 1.90281 0.00000 0.00002 -0.00002 0.00000 1.90282 A66 2.04253 0.00010 0.00006 -0.00003 0.00003 2.04256 A67 2.37081 0.00001 -0.00002 -0.00012 -0.00014 2.37067 A68 1.85557 -0.00008 0.00003 0.00001 0.00004 1.85561 A69 2.13212 0.00003 -0.00002 -0.00004 -0.00007 2.13206 A70 1.87105 -0.00001 0.00000 -0.00000 -0.00000 1.87105 A71 2.27984 -0.00002 0.00002 0.00004 0.00007 2.27991 A72 1.86939 -0.00001 -0.00000 -0.00000 -0.00000 1.86938 A73 2.13303 0.00002 -0.00001 0.00001 -0.00001 2.13302 A74 2.28063 -0.00001 0.00001 -0.00001 0.00000 2.28063 A75 1.95061 0.00001 0.00009 0.00008 0.00016 1.95077 A76 1.89689 0.00004 -0.00012 0.00011 -0.00001 1.89688 A77 1.88090 -0.00004 -0.00001 -0.00009 -0.00010 1.88079 A78 1.90910 -0.00001 -0.00002 -0.00022 -0.00024 1.90886 A79 1.89537 0.00003 -0.00006 0.00006 -0.00000 1.89537 A80 1.93112 -0.00003 0.00013 0.00007 0.00019 1.93131 A81 1.87269 -0.00002 -0.00002 -0.00010 -0.00013 1.87256 A82 1.94424 0.00003 -0.00006 0.00020 0.00015 1.94439 A83 1.95503 0.00001 0.00003 -0.00001 0.00002 1.95505 A84 1.89130 -0.00000 0.00001 -0.00006 -0.00005 1.89125 A85 1.89391 0.00000 0.00003 0.00001 0.00005 1.89396 A86 1.90477 -0.00001 0.00001 -0.00005 -0.00003 1.90474 A87 1.90176 -0.00000 0.00005 -0.00000 0.00005 1.90180 A88 1.91892 0.00003 -0.00011 -0.00015 -0.00026 1.91866 A89 1.94600 -0.00002 0.00005 0.00018 0.00023 1.94623 A90 1.90202 -0.00001 0.00002 -0.00005 -0.00002 1.90200 A91 1.88765 0.00001 -0.00001 -0.00001 -0.00003 1.88763 A92 1.90676 -0.00001 0.00000 0.00002 0.00003 1.90679 A93 1.90128 -0.00001 0.00001 0.00007 0.00008 1.90136 A94 1.95765 -0.00001 0.00001 0.00001 0.00002 1.95767 A95 1.92411 -0.00001 -0.00005 -0.00013 -0.00017 1.92394 A96 1.88418 0.00001 0.00002 0.00010 0.00012 1.88430 A97 1.89613 0.00002 -0.00003 0.00001 -0.00002 1.89611 A98 1.89918 -0.00000 0.00004 -0.00006 -0.00002 1.89916 A99 1.91593 -0.00001 -0.00001 0.00001 0.00000 1.91593 A100 2.17340 -0.00001 0.00003 -0.00004 -0.00000 2.17340 A101 2.19340 0.00003 -0.00002 0.00003 0.00001 2.19340 A102 2.11377 0.00001 -0.00002 -0.00000 -0.00003 2.11375 A103 1.88341 0.00003 0.00001 -0.00001 0.00000 1.88341 A104 2.28599 -0.00003 0.00001 0.00002 0.00002 2.28601 A105 1.86411 -0.00001 0.00001 -0.00003 -0.00002 1.86409 A106 2.12737 0.00003 -0.00002 -0.00002 -0.00004 2.12733 A107 2.29167 -0.00002 0.00001 0.00005 0.00006 2.29173 A108 1.90857 -0.00000 -0.00000 0.00000 -0.00000 1.90857 A109 1.88472 0.00000 0.00003 -0.00004 -0.00000 1.88472 A110 1.88455 0.00000 -0.00005 0.00003 -0.00002 1.88453 A111 1.92468 -0.00003 0.00002 0.00003 0.00005 1.92473 A112 1.92213 0.00006 0.00001 -0.00008 -0.00007 1.92205 A113 1.93818 -0.00004 -0.00000 0.00006 0.00005 1.93823 A114 1.88366 -0.00001 0.00002 0.00000 0.00002 1.88369 A115 1.94185 0.00003 -0.00003 -0.00003 -0.00006 1.94179 A116 1.94554 -0.00000 -0.00002 -0.00000 -0.00003 1.94551 A117 1.89155 -0.00001 -0.00001 -0.00001 -0.00002 1.89154 A118 1.88888 0.00001 0.00000 0.00003 0.00003 1.88891 A119 1.91064 -0.00002 0.00004 0.00001 0.00005 1.91069 A120 1.89749 -0.00001 0.00000 -0.00001 -0.00001 1.89749 A121 1.93266 0.00000 0.00001 0.00003 0.00003 1.93269 A122 1.94734 -0.00000 -0.00001 -0.00000 -0.00001 1.94733 A123 1.89813 0.00000 -0.00000 0.00000 0.00000 1.89813 A124 1.88482 0.00001 -0.00001 0.00000 -0.00001 1.88482 A125 1.90218 0.00000 0.00001 -0.00002 -0.00001 1.90217 A126 1.89670 -0.00000 0.00000 -0.00003 -0.00003 1.89667 A127 1.93964 -0.00002 -0.00001 -0.00002 -0.00003 1.93961 A128 1.92830 0.00002 0.00000 -0.00003 -0.00003 1.92827 A129 1.88948 0.00000 0.00002 0.00000 0.00002 1.88951 A130 1.90817 -0.00000 0.00001 0.00003 0.00004 1.90821 A131 1.90094 0.00000 -0.00003 0.00006 0.00004 1.90097 A132 2.06986 0.00001 -0.00000 0.00002 0.00002 2.06988 A133 2.16738 -0.00001 0.00001 -0.00005 -0.00005 2.16733 A134 2.04419 0.00000 -0.00000 0.00003 0.00002 2.04421 A135 2.07303 -0.00001 0.00001 0.00001 0.00002 2.07305 A136 2.12755 0.00000 -0.00000 -0.00001 -0.00001 2.12754 A137 2.08259 0.00000 -0.00001 0.00000 -0.00001 2.08258 A138 2.09708 0.00001 -0.00001 0.00001 -0.00001 2.09707 A139 2.09059 -0.00001 0.00001 -0.00001 0.00000 2.09059 A140 2.09552 -0.00000 0.00000 -0.00000 0.00000 2.09552 A141 2.09775 -0.00001 0.00001 -0.00001 -0.00000 2.09775 A142 2.08636 0.00001 -0.00001 0.00001 0.00000 2.08636 A143 2.09907 0.00000 -0.00000 0.00000 0.00000 2.09907 A144 2.09507 -0.00000 0.00001 0.00000 0.00001 2.09508 A145 2.09583 0.00000 -0.00000 0.00000 -0.00000 2.09583 A146 2.09229 -0.00000 -0.00000 -0.00000 -0.00001 2.09228 A147 2.12179 -0.00000 0.00000 -0.00002 -0.00001 2.12177 A148 2.09116 0.00000 0.00000 -0.00000 -0.00000 2.09116 A149 2.07022 0.00000 -0.00001 0.00002 0.00002 2.07024 A150 3.25558 -0.00090 0.00014 -0.00014 -0.00000 3.25558 A151 3.04382 -0.00039 -0.00014 0.00061 0.00047 3.04429 D1 -0.95234 -0.00314 0.00025 0.00048 0.00073 -0.95161 D2 -2.73029 -0.00229 0.00019 -0.00096 -0.00077 -2.73107 D3 2.28702 -0.00275 0.00039 -0.00013 0.00026 2.28728 D4 0.36136 -0.00926 -0.00036 -0.00053 -0.00089 0.36047 D5 3.03675 -0.00675 -0.00009 -0.00130 -0.00139 3.03536 D6 -0.14348 -0.00082 0.00023 0.00120 0.00143 -0.14205 D7 2.68722 -0.00088 0.00027 0.00110 0.00137 2.68859 D8 -1.99148 0.00116 0.00017 -0.00032 -0.00015 -1.99164 D9 0.83922 0.00109 0.00021 -0.00043 -0.00022 0.83900 D10 1.11390 0.00004 0.00007 0.00028 0.00034 1.11425 D11 -2.33858 -0.00003 0.00011 0.00017 0.00028 -2.33830 D12 1.71606 0.00194 0.00014 -0.00116 -0.00102 1.71504 D13 -1.21527 0.00172 -0.00039 -0.00013 -0.00051 -1.21578 D14 -0.97324 -0.00045 -0.00015 -0.00037 -0.00052 -0.97376 D15 2.37862 -0.00067 -0.00067 0.00067 -0.00001 2.37861 D16 0.75767 -0.00665 0.00035 0.00035 0.00070 0.75836 D17 -0.54209 -0.00013 -0.00000 0.00056 0.00056 -0.54153 D18 1.47422 0.00020 -0.00009 0.00075 0.00066 1.47487 D19 -2.66670 0.00003 -0.00003 0.00080 0.00077 -2.66593 D20 2.35964 -0.00015 -0.00002 0.00017 0.00015 2.35979 D21 -1.90724 0.00018 -0.00011 0.00036 0.00025 -1.90699 D22 0.23502 0.00001 -0.00005 0.00042 0.00036 0.23539 D23 -0.47194 0.00001 -0.00002 -0.00046 -0.00048 -0.47242 D24 2.87920 -0.00002 -0.00005 -0.00039 -0.00044 2.87875 D25 2.87577 0.00004 -0.00001 -0.00011 -0.00012 2.87565 D26 -0.05628 0.00002 -0.00004 -0.00004 -0.00008 -0.05636 D27 0.22811 -0.00003 0.00009 0.00038 0.00047 0.22858 D28 -2.89850 -0.00003 0.00004 0.00033 0.00037 -2.89813 D29 -3.12601 -0.00001 0.00007 0.00004 0.00011 -3.12590 D30 0.03056 -0.00001 0.00002 -0.00001 0.00001 0.03057 D31 -2.78343 0.00008 0.00000 0.00018 0.00018 -2.78325 D32 0.06090 -0.00002 0.00004 0.00008 0.00012 0.06102 D33 0.54369 0.00010 -0.00034 0.00071 0.00037 0.54406 D34 -2.89517 0.00000 -0.00030 0.00061 0.00031 -2.89486 D35 -0.04322 0.00002 -0.00003 -0.00009 -0.00012 -0.04333 D36 3.11623 -0.00001 -0.00000 -0.00000 -0.00001 3.11622 D37 2.93065 0.00003 0.00027 -0.00052 -0.00025 2.93040 D38 -0.19309 0.00001 0.00029 -0.00043 -0.00014 -0.19323 D39 0.11214 -0.00001 0.00031 -0.00054 -0.00022 0.11191 D40 -2.04741 -0.00005 0.00038 -0.00066 -0.00028 -2.04769 D41 2.15787 -0.00004 0.00033 -0.00052 -0.00020 2.15767 D42 -2.82591 -0.00000 -0.00005 0.00002 -0.00003 -2.82594 D43 1.29773 -0.00004 0.00002 -0.00011 -0.00009 1.29764 D44 -0.78017 -0.00003 -0.00004 0.00003 -0.00001 -0.78018 D45 0.72230 -0.00004 -0.00006 -0.00068 -0.00074 0.72156 D46 -1.32574 -0.00039 -0.00004 -0.00076 -0.00080 -1.32654 D47 2.83811 -0.00016 -0.00007 -0.00081 -0.00089 2.83723 D48 -2.45774 0.00019 0.00063 -0.00083 -0.00020 -2.45794 D49 1.77740 -0.00016 0.00065 -0.00091 -0.00026 1.77715 D50 -0.34193 0.00007 0.00062 -0.00096 -0.00034 -0.34227 D51 0.16585 0.00019 0.00014 0.00066 0.00080 0.16665 D52 -3.12785 0.00035 0.00052 -0.00010 0.00041 -3.12744 D53 -2.94354 -0.00000 -0.00044 0.00079 0.00035 -2.94319 D54 0.04595 0.00016 -0.00007 0.00003 -0.00004 0.04591 D55 0.01990 -0.00020 -0.00048 0.00025 -0.00023 0.01967 D56 -3.13948 -0.00030 -0.00054 0.00011 -0.00044 -3.13992 D57 3.12695 0.00001 0.00014 0.00011 0.00026 3.12720 D58 -0.03244 -0.00010 0.00008 -0.00003 0.00005 -0.03239 D59 2.90441 0.00005 0.00053 -0.00098 -0.00045 2.90396 D60 -0.04222 -0.00016 0.00004 -0.00001 0.00002 -0.04220 D61 -0.23544 0.00006 0.00088 -0.00094 -0.00006 -0.23550 D62 3.10112 -0.00015 0.00039 0.00002 0.00041 3.10153 D63 0.02289 0.00011 0.00001 -0.00000 0.00001 0.02290 D64 -3.13453 0.00003 -0.00002 -0.00044 -0.00047 -3.13499 D65 -3.12029 0.00010 -0.00031 -0.00003 -0.00034 -3.12064 D66 0.00547 0.00002 -0.00034 -0.00048 -0.00082 0.00466 D67 -0.08322 -0.00001 -0.00020 0.00180 0.00159 -0.08162 D68 2.02536 0.00000 -0.00025 0.00164 0.00139 2.02675 D69 -2.16437 -0.00003 -0.00017 0.00173 0.00156 -2.16280 D70 3.06031 0.00000 0.00019 0.00184 0.00202 3.06233 D71 -1.11431 0.00002 0.00014 0.00168 0.00182 -1.11248 D72 0.97916 -0.00002 0.00022 0.00177 0.00199 0.98115 D73 0.10735 0.00009 0.00024 -0.00161 -0.00137 0.10598 D74 2.12504 0.00009 0.00017 -0.00145 -0.00128 2.12376 D75 -2.03254 0.00005 0.00021 -0.00159 -0.00138 -2.03391 D76 -2.99381 -0.00001 0.00022 -0.00122 -0.00100 -2.99481 D77 -0.97613 -0.00002 0.00015 -0.00106 -0.00090 -0.97703 D78 1.14949 -0.00006 0.00019 -0.00119 -0.00100 1.14848 D79 -3.11684 -0.00016 0.00009 0.00011 0.00020 -3.11664 D80 -0.00623 -0.00005 0.00009 0.00032 0.00040 -0.00582 D81 -0.01051 -0.00008 0.00011 -0.00023 -0.00012 -0.01063 D82 3.10010 0.00003 0.00011 -0.00002 0.00008 3.10018 D83 -0.03199 0.00008 -0.00001 -0.00026 -0.00027 -0.03225 D84 3.11467 0.00014 -0.00021 -0.00003 -0.00025 3.11442 D85 -3.14043 -0.00001 -0.00003 0.00007 0.00005 -3.14038 D86 0.00623 0.00005 -0.00023 0.00030 0.00006 0.00630 D87 0.01068 0.00008 0.00005 0.00007 0.00012 0.01081 D88 -3.09949 -0.00002 0.00005 -0.00014 -0.00008 -3.09957 D89 3.07881 0.00012 -0.00029 0.00004 -0.00025 3.07856 D90 -0.03137 0.00002 -0.00029 -0.00016 -0.00045 -0.03182 D91 -0.00654 -0.00005 -0.00019 0.00011 -0.00008 -0.00662 D92 3.12704 -0.00000 -0.00013 0.00005 -0.00007 3.12697 D93 -3.07773 -0.00010 0.00013 0.00015 0.00028 -3.07745 D94 0.05585 -0.00005 0.00020 0.00008 0.00028 0.05613 D95 0.10955 -0.00002 0.00045 -0.00011 0.00034 0.10988 D96 2.20418 -0.00005 0.00049 -0.00010 0.00039 2.20457 D97 -1.98190 -0.00010 0.00047 -0.00003 0.00044 -1.98146 D98 -3.11672 0.00004 0.00006 -0.00015 -0.00009 -3.11681 D99 -1.02209 0.00000 0.00009 -0.00013 -0.00004 -1.02213 D100 1.07502 -0.00004 0.00008 -0.00007 0.00001 1.07504 D101 1.13822 -0.00016 -0.00020 0.00045 0.00026 1.13848 D102 -1.93771 -0.00016 -0.00019 0.00055 0.00036 -1.93735 D103 -0.93916 0.00015 -0.00018 0.00052 0.00035 -0.93881 D104 2.26810 0.00015 -0.00017 0.00062 0.00044 2.26855 D105 -3.01645 0.00003 -0.00014 0.00044 0.00030 -3.01615 D106 0.19081 0.00003 -0.00014 0.00054 0.00040 0.19121 D107 0.00754 -0.00001 0.00000 0.00006 0.00007 0.00761 D108 3.12918 0.00002 -0.00002 -0.00004 -0.00006 3.12912 D109 -3.11732 -0.00001 -0.00006 0.00001 -0.00005 -3.11737 D110 0.00431 0.00002 -0.00008 -0.00009 -0.00017 0.00414 D111 3.10371 -0.00002 -0.00004 -0.00080 -0.00084 3.10287 D112 -1.08344 -0.00001 -0.00007 -0.00081 -0.00088 -1.08432 D113 1.04517 -0.00003 0.00000 -0.00086 -0.00086 1.04431 D114 -1.04000 0.00000 -0.00009 -0.00075 -0.00084 -1.04084 D115 1.05604 0.00001 -0.00012 -0.00076 -0.00088 1.05516 D116 -3.09854 -0.00000 -0.00005 -0.00081 -0.00086 -3.09939 D117 1.05502 -0.00001 -0.00012 -0.00066 -0.00078 1.05424 D118 -3.13212 0.00000 -0.00015 -0.00067 -0.00082 -3.13294 D119 -1.00352 -0.00001 -0.00008 -0.00071 -0.00079 -1.00431 D120 -3.04133 0.00002 -0.00067 -0.00005 -0.00072 -3.04205 D121 -0.97238 0.00002 -0.00066 0.00003 -0.00064 -0.97301 D122 1.14413 0.00003 -0.00069 0.00000 -0.00069 1.14344 D123 1.09312 -0.00002 -0.00055 -0.00030 -0.00084 1.09227 D124 -3.12112 -0.00003 -0.00054 -0.00022 -0.00075 -3.12188 D125 -1.00462 -0.00002 -0.00056 -0.00024 -0.00081 -1.00542 D126 -0.98165 0.00001 -0.00052 -0.00038 -0.00090 -0.98255 D127 1.08730 0.00000 -0.00052 -0.00030 -0.00081 1.08648 D128 -3.07938 0.00001 -0.00054 -0.00032 -0.00087 -3.08025 D129 -3.00640 0.00000 -0.00037 0.00008 -0.00029 -3.00669 D130 -0.92902 0.00000 -0.00039 0.00009 -0.00030 -0.92932 D131 1.20226 -0.00000 -0.00033 0.00002 -0.00031 1.20195 D132 -0.92473 0.00001 -0.00043 0.00024 -0.00020 -0.92492 D133 1.15265 0.00001 -0.00046 0.00025 -0.00021 1.15245 D134 -2.99925 0.00001 -0.00039 0.00018 -0.00021 -2.99946 D135 1.19549 0.00001 -0.00046 0.00032 -0.00014 1.19535 D136 -3.01031 0.00001 -0.00048 0.00033 -0.00015 -3.01046 D137 -0.87903 0.00001 -0.00042 0.00026 -0.00016 -0.87919 D138 0.00570 -0.00001 -0.00005 0.00002 -0.00004 0.00567 D139 -3.11824 0.00008 -0.00001 0.00051 0.00049 -3.11775 D140 3.12745 -0.00012 -0.00013 -0.00014 -0.00027 3.12718 D141 0.00351 -0.00004 -0.00009 0.00035 0.00026 0.00377 D142 -3.03489 0.00002 0.00023 0.00139 0.00162 -3.03327 D143 -0.96752 0.00002 0.00019 0.00137 0.00156 -0.96596 D144 1.17156 0.00003 0.00019 0.00145 0.00163 1.17319 D145 1.14685 -0.00003 0.00033 0.00135 0.00168 1.14853 D146 -3.06897 -0.00003 0.00029 0.00133 0.00162 -3.06735 D147 -0.92989 -0.00002 0.00029 0.00141 0.00170 -0.92819 D148 -0.96231 -0.00000 0.00023 0.00137 0.00159 -0.96072 D149 1.10506 -0.00000 0.00019 0.00135 0.00153 1.10659 D150 -3.03905 0.00001 0.00018 0.00142 0.00161 -3.03744 D151 3.11804 -0.00003 0.00028 0.00135 0.00163 3.11967 D152 -1.08168 -0.00003 0.00027 0.00121 0.00148 -1.08020 D153 1.03582 -0.00003 0.00023 0.00126 0.00149 1.03731 D154 -1.03119 0.00000 0.00030 0.00138 0.00168 -1.02951 D155 1.05228 0.00000 0.00029 0.00123 0.00152 1.05380 D156 -3.11341 0.00000 0.00025 0.00128 0.00154 -3.11187 D157 1.05609 0.00001 0.00030 0.00135 0.00165 1.05774 D158 3.13955 0.00001 0.00029 0.00121 0.00149 3.14105 D159 -1.02613 0.00001 0.00025 0.00126 0.00150 -1.02463 D160 3.12163 -0.00000 0.00054 0.00152 0.00206 3.12369 D161 -1.07674 -0.00001 0.00058 0.00170 0.00227 -1.07447 D162 1.04256 -0.00002 0.00059 0.00154 0.00214 1.04470 D163 1.00565 -0.00001 0.00048 0.00145 0.00192 1.00757 D164 3.09046 -0.00001 0.00052 0.00162 0.00214 3.09260 D165 -1.07342 -0.00002 0.00053 0.00147 0.00200 -1.07142 D166 -1.08987 0.00000 0.00046 0.00164 0.00210 -1.08777 D167 0.99494 0.00000 0.00050 0.00182 0.00231 0.99726 D168 3.11424 -0.00001 0.00052 0.00166 0.00217 3.11642 D169 0.00020 0.00000 0.00026 -0.00025 0.00001 0.00021 D170 -3.13233 -0.00006 0.00018 -0.00018 0.00000 -3.13233 D171 -3.13564 0.00007 0.00003 0.00000 0.00003 -3.13561 D172 0.01501 0.00001 -0.00005 0.00007 0.00002 0.01503 D173 3.12717 -0.00002 0.00006 -0.00003 0.00003 3.12720 D174 -1.08293 -0.00001 0.00005 -0.00006 -0.00001 -1.08294 D175 1.05520 -0.00002 0.00006 -0.00007 -0.00001 1.05519 D176 1.05724 -0.00000 0.00001 -0.00001 0.00001 1.05725 D177 3.13033 0.00001 0.00000 -0.00004 -0.00004 3.13029 D178 -1.01473 -0.00000 0.00002 -0.00005 -0.00003 -1.01476 D179 -1.08782 0.00002 0.00000 -0.00005 -0.00004 -1.08787 D180 0.98526 0.00003 -0.00001 -0.00008 -0.00008 0.98518 D181 3.12339 0.00002 0.00001 -0.00008 -0.00008 3.12331 D182 -3.12301 0.00000 0.00005 0.00015 0.00020 -3.12281 D183 -1.03870 -0.00000 0.00006 0.00016 0.00022 -1.03848 D184 1.08336 -0.00000 0.00007 0.00016 0.00022 1.08358 D185 -1.03855 -0.00002 0.00008 0.00015 0.00022 -1.03833 D186 1.04576 -0.00002 0.00008 0.00016 0.00024 1.04600 D187 -3.11536 -0.00002 0.00009 0.00015 0.00024 -3.11512 D188 1.09710 0.00002 0.00009 0.00010 0.00020 1.09729 D189 -3.10177 0.00002 0.00010 0.00012 0.00021 -3.10156 D190 -0.97971 0.00002 0.00011 0.00011 0.00022 -0.97950 D191 -3.12024 0.00002 0.00012 0.00035 0.00047 -3.11977 D192 -1.04285 0.00001 0.00014 0.00032 0.00046 -1.04239 D193 1.06943 0.00001 0.00010 0.00036 0.00046 1.06989 D194 1.08007 -0.00002 0.00015 0.00038 0.00053 1.08060 D195 -3.12572 -0.00003 0.00017 0.00035 0.00052 -3.12520 D196 -1.01344 -0.00003 0.00013 0.00039 0.00052 -1.01292 D197 -1.05706 -0.00000 0.00013 0.00036 0.00049 -1.05658 D198 1.02033 -0.00001 0.00015 0.00033 0.00048 1.02081 D199 3.13261 -0.00001 0.00011 0.00037 0.00048 3.13309 D200 0.04393 -0.00000 0.00001 0.00013 0.00013 0.04406 D201 -3.09207 -0.00000 -0.00002 0.00014 0.00012 -3.09196 D202 3.12449 0.00000 0.00001 0.00003 0.00004 3.12453 D203 -0.01151 0.00000 -0.00002 0.00005 0.00003 -0.01149 D204 3.08823 0.00000 0.00003 -0.00015 -0.00013 3.08810 D205 -0.04742 0.00000 -0.00001 -0.00015 -0.00016 -0.04757 D206 0.01141 -0.00000 0.00003 -0.00006 -0.00003 0.01138 D207 -3.12423 -0.00000 -0.00001 -0.00005 -0.00006 -3.12429 D208 -3.14021 0.00000 0.00001 -0.00000 0.00001 -3.14020 D209 0.00375 -0.00000 0.00002 -0.00002 0.00001 0.00375 D210 0.00700 0.00000 -0.00002 0.00001 -0.00001 0.00699 D211 -3.13222 -0.00000 -0.00001 -0.00000 -0.00001 -3.13223 D212 -3.14046 -0.00000 -0.00003 0.00000 -0.00003 -3.14049 D213 0.00452 -0.00000 -0.00003 -0.00001 -0.00003 0.00449 D214 0.00349 -0.00000 -0.00001 -0.00002 -0.00003 0.00347 D215 -3.13471 -0.00000 -0.00001 -0.00002 -0.00003 -3.13474 D216 3.13458 0.00000 0.00001 0.00003 0.00003 3.13461 D217 -0.00459 -0.00000 0.00003 -0.00000 0.00003 -0.00457 D218 -0.00362 0.00000 0.00001 0.00002 0.00003 -0.00359 D219 3.14039 0.00000 0.00003 -0.00001 0.00002 3.14042 D220 -0.00362 0.00000 -0.00003 0.00004 0.00001 -0.00361 D221 3.13209 0.00000 0.00000 0.00003 0.00004 3.13212 D222 3.14039 0.00000 -0.00001 0.00001 -0.00000 3.14039 D223 -0.00709 -0.00000 0.00003 0.00000 0.00003 -0.00706 Item Value Threshold Converged? Maximum Force 0.009256 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.010382 0.001800 NO RMS Displacement 0.001605 0.001200 NO Predicted change in Energy=-1.917771D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.774489 -0.648673 0.111290 2 16 0 -1.706267 0.598254 -1.540997 3 16 0 -4.459122 -0.286582 0.015431 4 16 0 -3.686538 0.969132 1.436650 5 16 0 -1.895935 0.072215 1.920397 6 7 0 1.740410 -0.290608 1.161471 7 7 0 0.783805 -1.679069 2.552399 8 7 0 1.619499 -0.653285 -1.321769 9 7 0 0.287696 -2.039709 -2.352475 10 7 0 1.379612 1.697841 -0.426318 11 7 0 0.125388 3.472468 -0.144464 12 5 0 2.138984 0.324705 -0.217823 13 6 0 0.618995 -1.054230 1.348156 14 6 0 2.563317 -0.384709 2.278601 15 1 0 3.502421 0.154817 2.349065 16 6 0 1.969703 -1.241494 3.147932 17 1 0 2.287175 -1.591730 4.123393 18 6 0 0.020569 -2.837475 3.125915 19 6 0 -0.955725 -3.406766 2.091923 20 1 0 -1.458037 -4.274459 2.547874 21 1 0 -1.717247 -2.678322 1.781461 22 1 0 -0.400603 -3.751485 1.203168 23 6 0 -0.702053 -2.398260 4.408477 24 1 0 -1.172468 -3.279362 4.873254 25 1 0 0.016194 -1.973753 5.129703 26 1 0 -1.476580 -1.650733 4.187230 27 6 0 1.037747 -3.949589 3.464461 28 1 0 0.479900 -4.853175 3.754191 29 1 0 1.660520 -4.185692 2.586600 30 1 0 1.692356 -3.677191 4.305740 31 6 0 0.397466 -1.253307 -1.245740 32 6 0 2.249241 -1.018332 -2.505456 33 1 0 3.231188 -0.643335 -2.777035 34 6 0 1.423975 -1.886458 -3.148865 35 1 0 1.548239 -2.416277 -4.086815 36 6 0 -0.826658 -2.955346 -2.750601 37 6 0 -1.907662 -3.039687 -1.667313 38 1 0 -2.628079 -3.811428 -1.982936 39 1 0 -1.482271 -3.338517 -0.698206 40 1 0 -2.444938 -2.089368 -1.546951 41 6 0 -1.451669 -2.432589 -4.055507 42 1 0 -2.258195 -3.116067 -4.365082 43 1 0 -1.875412 -1.428711 -3.893142 44 1 0 -0.709599 -2.386524 -4.868843 45 6 0 -0.229017 -4.360249 -2.958851 46 1 0 -1.037191 -5.055043 -3.235054 47 1 0 0.522421 -4.376853 -3.762835 48 1 0 0.239542 -4.717359 -2.026741 49 6 0 0.605089 2.360627 0.436671 50 1 0 0.379340 2.025087 1.443730 51 6 0 1.385848 2.406967 -1.613293 52 1 0 1.952442 2.058179 -2.472922 53 6 0 0.605795 3.514461 -1.444798 54 1 0 0.345061 4.316689 -2.126124 55 6 0 -0.838667 4.464156 0.432313 56 6 0 -1.109257 4.115142 1.898270 57 1 0 -1.806032 4.864342 2.301567 58 1 0 -1.575121 3.121026 1.992826 59 1 0 -0.184737 4.146236 2.497668 60 6 0 -0.204629 5.859634 0.325411 61 1 0 -0.895195 6.595785 0.763707 62 1 0 0.749033 5.897751 0.874931 63 1 0 -0.025437 6.143666 -0.723207 64 6 0 -2.142475 4.386070 -0.379588 65 1 0 -2.851986 5.126931 0.020786 66 1 0 -1.963475 4.618341 -1.442029 67 1 0 -2.584350 3.379621 -0.303490 68 6 0 3.745214 0.529556 -0.312388 69 6 0 4.574783 -0.614721 -0.303560 70 1 0 4.106024 -1.607225 -0.275426 71 6 0 5.969152 -0.516431 -0.322952 72 1 0 6.583759 -1.420989 -0.316763 73 6 0 6.578589 0.747516 -0.347531 74 1 0 7.668521 0.832179 -0.363836 75 6 0 5.782119 1.897224 -0.346891 76 1 0 6.248536 2.886351 -0.359335 77 6 0 4.382606 1.783943 -0.327344 78 1 0 3.782152 2.700135 -0.318183 79 16 0 -3.768786 0.531256 -1.735579 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0862610 0.0720822 0.0621632 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7409.1650045565 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187260 LenP2D= 359426. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.46D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000114 -0.000087 -0.000687 Ang= -0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73566912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 4382 625. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 321. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 4878 321. Error on total polarization charges = 0.02437 SCF Done: E(RMN15L) = -4904.30947604 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187260 LenP2D= 359426. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000077075 0.000762463 -0.000642133 2 16 -0.002061194 0.000154488 -0.000588651 3 16 -0.000722181 0.000754853 -0.002861280 4 16 0.001119802 -0.000809908 0.000139973 5 16 -0.000038781 -0.000159386 0.001380789 6 7 -0.000011507 0.000079795 0.000100625 7 7 0.000055970 0.000113659 -0.000105117 8 7 0.000067163 0.000049957 0.000097270 9 7 0.000105647 0.000074748 -0.000233249 10 7 -0.000227032 0.000096025 -0.000054471 11 7 0.000038560 -0.000091955 0.000038541 12 5 0.000110817 -0.000021337 -0.000045080 13 6 0.000523182 0.000025851 -0.000081950 14 6 0.000003180 -0.000159755 -0.000101447 15 1 0.000051030 0.000100018 -0.000017722 16 6 -0.000040276 -0.000196047 0.000060082 17 1 -0.000041647 0.000108461 0.000023111 18 6 -0.000069466 0.000042353 0.000050927 19 6 0.000035126 0.000018447 0.000085150 20 1 0.000002888 0.000007119 0.000018054 21 1 0.000000263 -0.000046739 -0.000052294 22 1 -0.000030276 -0.000005460 -0.000030923 23 6 0.000051689 -0.000009304 -0.000061830 24 1 -0.000018475 -0.000004308 0.000057648 25 1 -0.000012274 0.000051691 -0.000004949 26 1 -0.000006371 -0.000003765 0.000023628 27 6 -0.000031702 -0.000006846 0.000021774 28 1 -0.000005540 -0.000033569 0.000037838 29 1 0.000058269 0.000004471 -0.000022624 30 1 -0.000001230 -0.000002156 0.000009786 31 6 0.000036192 -0.000322181 0.000326585 32 6 -0.000169124 0.000023274 0.000025597 33 1 0.000091116 0.000049098 -0.000062248 34 6 -0.000119172 0.000008203 0.000058115 35 1 0.000097410 -0.000054377 -0.000004372 36 6 0.000007967 -0.000040594 0.000103428 37 6 0.000052702 0.000012973 0.000013648 38 1 0.000005526 -0.000021654 0.000003684 39 1 -0.000017691 0.000019913 0.000026482 40 1 -0.000035379 -0.000007048 -0.000034570 41 6 0.000041804 0.000004052 0.000060384 42 1 -0.000007487 -0.000034754 0.000031611 43 1 -0.000045778 -0.000032882 -0.000068726 44 1 0.000033977 0.000023532 -0.000019517 45 6 -0.000070965 -0.000032893 0.000001670 46 1 -0.000006987 0.000001842 -0.000007172 47 1 0.000070729 -0.000005271 -0.000031117 48 1 0.000020776 0.000034661 -0.000011524 49 6 0.000169688 -0.000027679 -0.000132841 50 1 -0.000059993 0.000021860 0.000082931 51 6 0.000014292 0.000041011 0.000066849 52 1 0.000090580 -0.000019784 -0.000024537 53 6 -0.000129509 0.000037385 0.000068024 54 1 0.000030455 -0.000046534 -0.000091328 55 6 -0.000004670 0.000009741 0.000010106 56 6 0.000011953 -0.000012063 -0.000054038 57 1 -0.000017291 -0.000011452 -0.000010390 58 1 -0.000002950 0.000043130 0.000007967 59 1 0.000003286 0.000049825 0.000019008 60 6 0.000006293 -0.000000934 0.000023885 61 1 -0.000051314 -0.000008137 -0.000017974 62 1 0.000006873 0.000046579 0.000007910 63 1 0.000035973 -0.000019175 -0.000023968 64 6 0.000020252 0.000056122 -0.000142774 65 1 -0.000012504 -0.000002914 0.000002888 66 1 0.000012604 -0.000003103 -0.000033311 67 1 0.000009419 -0.000047145 0.000066297 68 6 -0.000016188 -0.000029764 0.000013020 69 6 -0.000007483 0.000030295 -0.000105042 70 1 -0.000006258 -0.000044938 0.000079151 71 6 -0.000059866 -0.000013860 -0.000074814 72 1 0.000078029 0.000038333 0.000080491 73 6 -0.000069715 -0.000087908 0.000007881 74 1 0.000063201 0.000079703 -0.000010922 75 6 -0.000017680 -0.000067920 0.000094696 76 1 0.000000356 0.000051808 -0.000090920 77 6 0.000081127 0.000051535 0.000063465 78 1 -0.000069735 -0.000024487 -0.000078416 79 16 0.001076599 -0.000609287 0.002543271 ------------------------------------------------------------------- Cartesian Forces: Max 0.002861280 RMS 0.000343885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009259212 RMS 0.000825005 Search for a local minimum. Step number 36 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -3.82D-06 DEPred=-1.92D-06 R= 1.99D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 4.2426D-01 3.6888D-02 Trust test= 1.99D+00 RLast= 1.23D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 0 0 1 1 1 1 1 1 -1 1 1 0 1 -1 1 0 ITU= -1 1 -1 0 0 0 -1 1 -1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00255 0.00323 0.00335 0.00350 0.00413 Eigenvalues --- 0.00422 0.00428 0.00500 0.00529 0.00573 Eigenvalues --- 0.00670 0.00801 0.00891 0.01070 0.01242 Eigenvalues --- 0.01321 0.01364 0.01484 0.01514 0.01733 Eigenvalues --- 0.01815 0.01929 0.02032 0.02146 0.02200 Eigenvalues --- 0.02224 0.02247 0.02281 0.02290 0.02323 Eigenvalues --- 0.02334 0.02344 0.02478 0.02487 0.02521 Eigenvalues --- 0.02551 0.02591 0.02595 0.02620 0.02641 Eigenvalues --- 0.03307 0.03431 0.03825 0.04112 0.04560 Eigenvalues --- 0.04685 0.04842 0.05050 0.05351 0.05376 Eigenvalues --- 0.05456 0.05470 0.05501 0.05514 0.05532 Eigenvalues --- 0.05572 0.05582 0.05617 0.05654 0.05720 Eigenvalues --- 0.05746 0.05773 0.05810 0.05818 0.05853 Eigenvalues --- 0.05861 0.05869 0.05957 0.06053 0.06106 Eigenvalues --- 0.06121 0.06168 0.06424 0.06772 0.07197 Eigenvalues --- 0.08496 0.09034 0.10621 0.11638 0.12678 Eigenvalues --- 0.13530 0.14082 0.14692 0.15250 0.15331 Eigenvalues --- 0.15569 0.15585 0.15790 0.15823 0.15924 Eigenvalues --- 0.15953 0.15963 0.15977 0.15990 0.15995 Eigenvalues --- 0.15995 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16003 Eigenvalues --- 0.16004 0.16007 0.16012 0.16020 0.16026 Eigenvalues --- 0.16032 0.16052 0.16073 0.16091 0.16141 Eigenvalues --- 0.16205 0.16242 0.16316 0.16477 0.16534 Eigenvalues --- 0.17001 0.17104 0.17677 0.18649 0.19175 Eigenvalues --- 0.20163 0.21496 0.21999 0.22021 0.22143 Eigenvalues --- 0.22804 0.22939 0.23062 0.23458 0.23538 Eigenvalues --- 0.23693 0.24305 0.24448 0.24844 0.24992 Eigenvalues --- 0.25797 0.25985 0.26372 0.27755 0.28368 Eigenvalues --- 0.28834 0.29151 0.29296 0.29408 0.29784 Eigenvalues --- 0.29949 0.30059 0.30101 0.30203 0.30916 Eigenvalues --- 0.31180 0.32174 0.32450 0.33176 0.33345 Eigenvalues --- 0.34906 0.37764 0.40454 0.41303 0.42187 Eigenvalues --- 0.42751 0.44321 0.44420 0.46646 0.46790 Eigenvalues --- 0.47230 0.48005 0.48263 0.48588 0.49325 Eigenvalues --- 0.49760 0.50722 0.51050 0.51131 0.51199 Eigenvalues --- 0.51268 0.51308 0.51320 0.51332 0.51341 Eigenvalues --- 0.51350 0.51354 0.51362 0.51385 0.51389 Eigenvalues --- 0.51395 0.51408 0.51425 0.51432 0.51455 Eigenvalues --- 0.51466 0.51472 0.51508 0.51555 0.51609 Eigenvalues --- 0.51673 0.51914 0.51976 0.53566 0.54203 Eigenvalues --- 0.55087 0.56170 0.56493 0.57275 0.57602 Eigenvalues --- 0.57613 0.57630 0.57642 0.57670 0.57694 Eigenvalues --- 0.57706 0.57730 0.57739 0.57810 0.57878 Eigenvalues --- 0.58588 0.66051 0.91049 1.07672 4.80981 Eigenvalues --- 44.03843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.77143497D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.80654 0.08946 -0.23497 -0.04795 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00431302 RMS(Int)= 0.00000734 Iteration 2 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28976 -0.00124 -0.00015 0.00021 0.00007 4.28983 R2 4.24671 -0.00042 -0.00092 -0.00071 -0.00164 4.24507 R3 3.60344 -0.00001 -0.00024 0.00005 -0.00019 3.60326 R4 3.57583 0.00018 -0.00052 0.00027 -0.00025 3.57558 R5 3.91695 0.00006 0.00161 0.00074 0.00235 3.91930 R6 3.86982 -0.00193 -0.00051 -0.00074 -0.00125 3.86857 R7 3.89335 0.00101 0.00071 0.00054 0.00125 3.89460 R8 2.95180 0.00037 -0.00010 -0.00015 -0.00025 2.95155 R9 2.58799 0.00035 -0.00010 -0.00007 -0.00017 2.58781 R10 2.62802 -0.00008 0.00019 0.00003 0.00023 2.62824 R11 2.58263 0.00005 0.00018 0.00025 0.00042 2.58305 R12 2.64054 -0.00007 0.00014 -0.00003 0.00011 2.64065 R13 2.83670 0.00012 -0.00033 -0.00012 -0.00045 2.83626 R14 2.95489 -0.00011 0.00015 0.00012 0.00027 2.95516 R15 2.57667 -0.00007 -0.00031 -0.00013 -0.00044 2.57623 R16 2.62594 -0.00009 0.00016 0.00007 0.00023 2.62617 R17 2.57401 0.00009 0.00004 0.00007 0.00011 2.57412 R18 2.63808 -0.00005 0.00014 0.00002 0.00016 2.63824 R19 2.82745 0.00010 -0.00017 -0.00008 -0.00025 2.82720 R20 2.99127 0.00015 -0.00029 -0.00012 -0.00041 2.99087 R21 2.52398 -0.00002 0.00004 -0.00006 -0.00002 2.52397 R22 2.61289 0.00002 -0.00004 -0.00001 -0.00005 2.61284 R23 2.53817 0.00013 -0.00013 -0.00008 -0.00021 2.53796 R24 2.62081 -0.00010 0.00010 0.00004 0.00014 2.62096 R25 2.83176 0.00003 -0.00006 -0.00005 -0.00011 2.83165 R26 3.06513 -0.00002 -0.00003 -0.00004 -0.00006 3.06507 R27 2.05100 0.00011 -0.00014 -0.00007 -0.00021 2.05080 R28 2.56488 0.00010 -0.00018 -0.00009 -0.00027 2.56461 R29 2.04840 0.00011 -0.00012 -0.00006 -0.00018 2.04821 R30 2.89466 0.00003 -0.00002 -0.00002 -0.00004 2.89462 R31 2.90309 -0.00000 0.00009 0.00006 0.00015 2.90324 R32 2.91904 0.00002 -0.00020 -0.00007 -0.00027 2.91877 R33 2.08136 0.00001 0.00002 -0.00002 -0.00000 2.08136 R34 2.07606 0.00006 -0.00012 -0.00009 -0.00021 2.07586 R35 2.08460 -0.00003 0.00009 -0.00009 -0.00000 2.08459 R36 2.08183 0.00006 -0.00012 -0.00010 -0.00022 2.08161 R37 2.08406 0.00005 -0.00002 -0.00002 -0.00005 2.08402 R38 2.07667 -0.00001 -0.00001 -0.00008 -0.00010 2.07657 R39 2.08008 0.00005 -0.00002 -0.00001 -0.00004 2.08004 R40 2.08233 0.00006 -0.00006 -0.00003 -0.00009 2.08224 R41 2.07910 -0.00000 -0.00007 -0.00013 -0.00020 2.07889 R42 2.05155 0.00012 -0.00014 -0.00007 -0.00021 2.05134 R43 2.56939 0.00000 -0.00008 -0.00006 -0.00013 2.56926 R44 2.04920 0.00011 -0.00010 -0.00003 -0.00013 2.04907 R45 2.89640 0.00000 0.00017 0.00007 0.00024 2.89664 R46 2.90717 0.00003 0.00012 0.00011 0.00023 2.90740 R47 2.91183 -0.00003 -0.00008 -0.00007 -0.00015 2.91169 R48 2.08231 0.00002 -0.00001 -0.00006 -0.00007 2.08224 R49 2.07820 0.00004 -0.00015 -0.00013 -0.00028 2.07792 R50 2.07548 0.00005 -0.00015 -0.00010 -0.00026 2.07523 R51 2.08167 0.00005 -0.00007 -0.00006 -0.00012 2.08155 R52 2.08187 0.00008 -0.00006 -0.00008 -0.00014 2.08173 R53 2.08239 0.00004 -0.00008 -0.00005 -0.00014 2.08225 R54 2.08056 -0.00000 0.00005 -0.00001 0.00004 2.08060 R55 2.07984 0.00007 -0.00011 -0.00009 -0.00020 2.07964 R56 2.08376 0.00002 0.00006 -0.00005 0.00001 2.08377 R57 2.05078 0.00010 -0.00012 -0.00005 -0.00017 2.05061 R58 2.05420 0.00009 -0.00009 -0.00005 -0.00014 2.05406 R59 2.57961 -0.00001 -0.00006 -0.00002 -0.00008 2.57953 R60 2.04907 0.00010 -0.00013 -0.00005 -0.00018 2.04889 R61 2.89323 0.00001 -0.00003 -0.00003 -0.00006 2.89317 R62 2.90354 0.00002 -0.00003 0.00001 -0.00002 2.90352 R63 2.90625 -0.00000 -0.00006 -0.00002 -0.00008 2.90617 R64 2.07822 0.00002 0.00000 -0.00003 -0.00003 2.07819 R65 2.08234 -0.00001 -0.00006 -0.00008 -0.00014 2.08219 R66 2.08297 0.00005 -0.00007 -0.00006 -0.00013 2.08285 R67 2.07947 0.00005 -0.00007 -0.00006 -0.00013 2.07934 R68 2.08118 0.00005 -0.00006 -0.00006 -0.00012 2.08106 R69 2.08075 0.00005 -0.00006 -0.00005 -0.00011 2.08063 R70 2.08091 0.00001 0.00002 -0.00004 -0.00002 2.08090 R71 2.08279 0.00003 -0.00002 -0.00006 -0.00008 2.08272 R72 2.08212 0.00008 -0.00021 -0.00006 -0.00027 2.08185 R73 2.67089 -0.00001 -0.00001 -0.00004 -0.00005 2.67085 R74 2.65906 0.00001 -0.00005 -0.00003 -0.00008 2.65899 R75 2.07491 0.00009 -0.00013 -0.00008 -0.00022 2.07469 R76 2.64177 0.00002 -0.00003 -0.00001 -0.00005 2.64172 R77 2.06664 0.00012 -0.00015 -0.00007 -0.00022 2.06642 R78 2.65207 -0.00001 -0.00000 -0.00003 -0.00003 2.65204 R79 2.06611 0.00010 -0.00013 -0.00007 -0.00021 2.06590 R80 2.64305 -0.00000 -0.00001 -0.00002 -0.00003 2.64301 R81 2.06670 0.00010 -0.00014 -0.00007 -0.00021 2.06649 R82 2.65360 -0.00002 0.00002 -0.00001 0.00001 2.65362 R83 2.07012 0.00011 -0.00015 -0.00008 -0.00023 2.06989 A1 1.77717 -0.00229 0.00081 -0.00002 0.00080 1.77797 A2 2.66575 0.00264 -0.00097 -0.00113 -0.00210 2.66365 A3 1.47841 0.00137 -0.00069 -0.00062 -0.00131 1.47710 A4 1.48141 0.00097 0.00069 0.00068 0.00137 1.48278 A5 1.51538 -0.00021 -0.00054 -0.00001 -0.00055 1.51483 A6 2.04768 -0.00635 0.00010 -0.00024 -0.00014 2.04754 A7 1.79661 0.00597 -0.00023 -0.00001 -0.00024 1.79637 A8 1.96529 -0.00033 -0.00014 -0.00034 -0.00048 1.96481 A9 2.15191 0.00022 -0.00005 0.00017 0.00012 2.15203 A10 2.19566 -0.00013 -0.00014 -0.00020 -0.00034 2.19532 A11 1.91485 -0.00010 0.00004 0.00010 0.00014 1.91498 A12 1.91210 -0.00002 -0.00006 -0.00003 -0.00010 1.91201 A13 2.24998 0.00004 0.00030 0.00023 0.00054 2.25051 A14 2.10638 -0.00003 -0.00023 -0.00014 -0.00036 2.10602 A15 2.13367 -0.00002 -0.00011 0.00021 0.00009 2.13376 A16 2.23336 -0.00004 0.00017 -0.00021 -0.00004 2.23332 A17 1.91565 0.00007 -0.00001 0.00001 0.00001 1.91565 A18 1.91192 0.00001 -0.00011 -0.00000 -0.00012 1.91180 A19 2.25175 0.00008 0.00022 -0.00003 0.00019 2.25194 A20 2.11951 -0.00008 -0.00010 0.00003 -0.00008 2.11944 A21 2.24408 0.00044 -0.00052 -0.00007 -0.00060 2.24348 A22 2.16013 -0.00040 0.00051 0.00004 0.00055 2.16067 A23 1.87841 -0.00003 -0.00001 0.00002 0.00001 1.87842 A24 1.88286 0.00000 0.00001 -0.00001 0.00001 1.88286 A25 2.22819 0.00016 -0.00007 0.00004 -0.00003 2.22816 A26 2.16965 -0.00016 -0.00003 -0.00006 -0.00009 2.16957 A27 1.86739 -0.00030 0.00008 0.00017 0.00025 1.86764 A28 1.91305 0.00033 0.00001 0.00012 0.00013 1.91318 A29 1.93255 0.00006 -0.00008 -0.00016 -0.00024 1.93231 A30 1.86522 0.00031 0.00000 -0.00003 -0.00003 1.86520 A31 1.94639 -0.00001 -0.00032 -0.00022 -0.00054 1.94585 A32 1.93674 -0.00038 0.00031 0.00013 0.00043 1.93717 A33 1.97293 -0.00024 -0.00010 -0.00018 -0.00028 1.97265 A34 2.42938 0.00023 0.00010 0.00021 0.00031 2.42969 A35 1.85074 0.00001 -0.00002 -0.00011 -0.00014 1.85060 A36 2.13000 0.00000 -0.00019 -0.00003 -0.00022 2.12978 A37 1.87384 0.00005 -0.00001 -0.00004 -0.00006 1.87378 A38 2.27923 -0.00005 0.00021 0.00007 0.00028 2.27950 A39 1.87118 0.00006 0.00006 0.00006 0.00012 1.87130 A40 2.13048 0.00002 -0.00018 0.00008 -0.00009 2.13039 A41 2.28135 -0.00007 0.00012 -0.00015 -0.00003 2.28132 A42 1.93153 -0.00001 0.00019 -0.00002 0.00017 1.93170 A43 1.91506 -0.00000 -0.00015 -0.00000 -0.00015 1.91491 A44 1.88022 0.00002 -0.00019 0.00006 -0.00013 1.88010 A45 1.94981 0.00003 0.00002 0.00013 0.00015 1.94996 A46 1.87556 -0.00003 0.00010 -0.00024 -0.00014 1.87542 A47 1.90986 -0.00001 0.00003 0.00007 0.00010 1.90996 A48 1.87971 -0.00001 0.00009 0.00008 0.00017 1.87988 A49 1.96723 0.00002 -0.00009 0.00010 0.00001 1.96724 A50 1.91692 0.00000 0.00002 -0.00023 -0.00020 1.91671 A51 1.89993 0.00001 -0.00011 0.00007 -0.00004 1.89988 A52 1.89320 0.00001 -0.00005 -0.00001 -0.00005 1.89314 A53 1.90535 -0.00003 0.00014 -0.00002 0.00012 1.90547 A54 1.90119 -0.00000 0.00009 0.00002 0.00011 1.90130 A55 1.92803 0.00000 -0.00004 0.00001 -0.00003 1.92800 A56 1.93684 0.00002 -0.00018 -0.00009 -0.00027 1.93657 A57 1.88605 -0.00001 0.00013 0.00006 0.00019 1.88623 A58 1.90502 -0.00001 -0.00000 -0.00005 -0.00005 1.90496 A59 1.90588 -0.00000 0.00001 0.00004 0.00005 1.90593 A60 1.89123 -0.00001 -0.00003 -0.00004 -0.00007 1.89116 A61 1.93031 -0.00001 -0.00000 -0.00009 -0.00009 1.93022 A62 1.96182 0.00001 0.00001 0.00007 0.00009 1.96190 A63 1.89677 0.00001 -0.00001 -0.00001 -0.00002 1.89675 A64 1.87917 0.00000 0.00001 0.00003 0.00004 1.87921 A65 1.90282 -0.00000 0.00002 0.00003 0.00005 1.90287 A66 2.04256 0.00013 0.00012 -0.00030 -0.00018 2.04238 A67 2.37067 -0.00003 -0.00025 0.00018 -0.00008 2.37059 A68 1.85561 -0.00007 0.00013 -0.00000 0.00013 1.85574 A69 2.13206 0.00003 -0.00017 -0.00003 -0.00020 2.13186 A70 1.87105 -0.00001 -0.00002 0.00001 -0.00000 1.87104 A71 2.27991 -0.00002 0.00018 0.00001 0.00019 2.28010 A72 1.86938 -0.00001 0.00001 -0.00002 -0.00001 1.86937 A73 2.13302 0.00002 -0.00004 0.00007 0.00003 2.13306 A74 2.28063 -0.00001 0.00002 -0.00006 -0.00004 2.28059 A75 1.95077 -0.00000 0.00039 -0.00010 0.00029 1.95106 A76 1.89688 0.00004 -0.00013 0.00017 0.00004 1.89692 A77 1.88079 -0.00003 -0.00016 -0.00009 -0.00025 1.88054 A78 1.90886 -0.00000 -0.00050 -0.00011 -0.00060 1.90826 A79 1.89537 0.00003 -0.00010 0.00008 -0.00003 1.89534 A80 1.93131 -0.00004 0.00052 0.00006 0.00057 1.93188 A81 1.87256 -0.00001 -0.00026 -0.00006 -0.00031 1.87225 A82 1.94439 0.00002 0.00023 0.00004 0.00027 1.94466 A83 1.95505 0.00000 0.00007 -0.00008 -0.00001 1.95504 A84 1.89125 -0.00000 -0.00011 0.00006 -0.00005 1.89120 A85 1.89396 -0.00000 0.00011 0.00004 0.00015 1.89411 A86 1.90474 -0.00001 -0.00005 -0.00001 -0.00006 1.90468 A87 1.90180 -0.00002 0.00015 0.00004 0.00020 1.90200 A88 1.91866 0.00005 -0.00064 -0.00019 -0.00084 1.91783 A89 1.94623 -0.00003 0.00050 0.00011 0.00061 1.94684 A90 1.90200 -0.00001 -0.00002 -0.00001 -0.00003 1.90197 A91 1.88763 0.00002 -0.00006 0.00003 -0.00002 1.88760 A92 1.90679 -0.00001 0.00007 0.00002 0.00009 1.90688 A93 1.90136 -0.00001 0.00015 -0.00001 0.00014 1.90150 A94 1.95767 -0.00002 0.00009 -0.00003 0.00006 1.95773 A95 1.92394 0.00001 -0.00039 -0.00009 -0.00048 1.92346 A96 1.88430 0.00001 0.00024 0.00008 0.00032 1.88462 A97 1.89611 0.00001 -0.00008 0.00004 -0.00004 1.89607 A98 1.89916 -0.00000 -0.00001 0.00002 0.00001 1.89916 A99 1.91593 -0.00002 0.00000 0.00002 0.00002 1.91596 A100 2.17340 -0.00001 0.00003 -0.00006 -0.00003 2.17336 A101 2.19340 0.00003 -0.00002 0.00004 0.00003 2.19343 A102 2.11375 0.00001 -0.00010 0.00004 -0.00005 2.11369 A103 1.88341 0.00004 0.00002 -0.00002 0.00000 1.88342 A104 2.28601 -0.00004 0.00007 -0.00002 0.00005 2.28606 A105 1.86409 0.00000 -0.00003 -0.00001 -0.00004 1.86405 A106 2.12733 0.00002 -0.00013 0.00000 -0.00013 2.12720 A107 2.29173 -0.00003 0.00017 0.00001 0.00017 2.29191 A108 1.90857 -0.00000 -0.00001 0.00004 0.00003 1.90859 A109 1.88472 0.00000 -0.00000 -0.00003 -0.00003 1.88469 A110 1.88453 0.00001 -0.00003 -0.00002 -0.00005 1.88448 A111 1.92473 -0.00004 0.00012 0.00003 0.00015 1.92488 A112 1.92205 0.00008 -0.00020 -0.00013 -0.00032 1.92173 A113 1.93823 -0.00005 0.00012 0.00011 0.00023 1.93846 A114 1.88369 -0.00001 0.00005 0.00001 0.00006 1.88375 A115 1.94179 0.00004 -0.00016 -0.00008 -0.00024 1.94154 A116 1.94551 0.00000 -0.00006 -0.00002 -0.00008 1.94543 A117 1.89154 -0.00000 -0.00005 -0.00000 -0.00005 1.89149 A118 1.88891 0.00000 0.00006 0.00005 0.00012 1.88903 A119 1.91069 -0.00003 0.00016 0.00004 0.00021 1.91090 A120 1.89749 -0.00001 -0.00002 -0.00002 -0.00003 1.89745 A121 1.93269 -0.00000 0.00008 -0.00000 0.00008 1.93277 A122 1.94733 -0.00000 -0.00001 -0.00004 -0.00005 1.94728 A123 1.89813 0.00000 -0.00000 0.00002 0.00001 1.89815 A124 1.88482 0.00001 -0.00004 0.00004 -0.00000 1.88482 A125 1.90217 0.00000 -0.00002 0.00001 -0.00002 1.90215 A126 1.89667 -0.00000 -0.00009 -0.00006 -0.00015 1.89652 A127 1.93961 -0.00002 -0.00008 -0.00002 -0.00011 1.93950 A128 1.92827 0.00002 -0.00005 -0.00004 -0.00009 1.92819 A129 1.88951 0.00000 0.00007 0.00003 0.00010 1.88961 A130 1.90821 -0.00000 0.00011 0.00006 0.00017 1.90838 A131 1.90097 -0.00000 0.00005 0.00003 0.00008 1.90105 A132 2.06988 0.00001 0.00004 0.00005 0.00009 2.06997 A133 2.16733 -0.00000 -0.00009 -0.00009 -0.00018 2.16715 A134 2.04421 -0.00000 0.00005 0.00002 0.00007 2.04428 A135 2.07305 -0.00001 0.00005 0.00000 0.00005 2.07311 A136 2.12754 0.00001 -0.00003 -0.00002 -0.00005 2.12748 A137 2.08258 0.00000 -0.00001 0.00002 0.00000 2.08258 A138 2.09707 0.00001 -0.00003 -0.00000 -0.00004 2.09703 A139 2.09059 -0.00001 0.00002 0.00001 0.00003 2.09062 A140 2.09552 -0.00000 0.00001 -0.00001 0.00001 2.09553 A141 2.09775 -0.00001 -0.00000 -0.00002 -0.00002 2.09773 A142 2.08636 0.00001 -0.00000 0.00000 0.00000 2.08637 A143 2.09907 0.00000 0.00000 0.00002 0.00002 2.09909 A144 2.09508 -0.00000 0.00003 0.00001 0.00004 2.09511 A145 2.09583 0.00000 -0.00000 -0.00001 -0.00001 2.09582 A146 2.09228 0.00000 -0.00002 -0.00001 -0.00003 2.09225 A147 2.12177 0.00000 -0.00002 -0.00001 -0.00003 2.12174 A148 2.09116 0.00000 -0.00001 0.00000 -0.00001 2.09115 A149 2.07024 -0.00000 0.00003 0.00001 0.00004 2.07028 A150 3.25558 -0.00093 0.00012 -0.00063 -0.00051 3.25507 A151 3.04429 -0.00033 0.00064 0.00031 0.00095 3.04523 D1 -0.95161 -0.00306 0.00107 -0.00102 0.00005 -0.95156 D2 -2.73107 -0.00226 -0.00154 -0.00182 -0.00336 -2.73442 D3 2.28728 -0.00273 0.00043 -0.00133 -0.00089 2.28639 D4 0.36047 -0.00926 -0.00181 -0.00031 -0.00212 0.35835 D5 3.03536 -0.00672 -0.00245 -0.00130 -0.00375 3.03161 D6 -0.14205 -0.00085 0.00283 0.00085 0.00368 -0.13837 D7 2.68859 -0.00090 0.00270 0.00040 0.00310 2.69169 D8 -1.99164 0.00111 0.00009 0.00006 0.00015 -1.99148 D9 0.83900 0.00106 -0.00004 -0.00039 -0.00042 0.83858 D10 1.11425 0.00003 0.00081 0.00020 0.00101 1.11526 D11 -2.33830 -0.00002 0.00068 -0.00025 0.00043 -2.33787 D12 1.71504 0.00198 -0.00185 -0.00159 -0.00344 1.71159 D13 -1.21578 0.00174 -0.00186 -0.00062 -0.00248 -1.21826 D14 -0.97376 -0.00044 -0.00122 -0.00060 -0.00182 -0.97558 D15 2.37861 -0.00067 -0.00124 0.00037 -0.00086 2.37775 D16 0.75836 -0.00672 0.00162 0.00088 0.00250 0.76086 D17 -0.54153 -0.00012 0.00100 0.00059 0.00160 -0.53993 D18 1.47487 0.00025 0.00106 0.00071 0.00177 1.47664 D19 -2.66593 0.00004 0.00140 0.00084 0.00224 -2.66369 D20 2.35979 -0.00015 0.00012 0.00102 0.00113 2.36092 D21 -1.90699 0.00022 0.00017 0.00114 0.00131 -1.90569 D22 0.23539 0.00000 0.00051 0.00127 0.00178 0.23716 D23 -0.47242 0.00000 -0.00096 -0.00026 -0.00122 -0.47364 D24 2.87875 -0.00002 -0.00090 -0.00002 -0.00092 2.87783 D25 2.87565 0.00004 -0.00018 -0.00058 -0.00076 2.87489 D26 -0.05636 0.00002 -0.00012 -0.00035 -0.00047 -0.05682 D27 0.22858 -0.00002 0.00111 -0.00031 0.00080 0.22938 D28 -2.89813 -0.00002 0.00080 -0.00015 0.00065 -2.89748 D29 -3.12590 -0.00001 0.00032 0.00008 0.00040 -3.12551 D30 0.03057 -0.00001 0.00001 0.00024 0.00025 0.03082 D31 -2.78325 0.00006 0.00032 0.00076 0.00108 -2.78217 D32 0.06102 -0.00002 0.00018 0.00032 0.00051 0.06152 D33 0.54406 0.00007 0.00027 0.00040 0.00066 0.54472 D34 -2.89486 -0.00002 0.00013 -0.00005 0.00009 -2.89477 D35 -0.04333 0.00002 -0.00018 -0.00018 -0.00037 -0.04370 D36 3.11622 -0.00000 0.00006 -0.00002 0.00005 3.11627 D37 2.93040 0.00002 -0.00007 0.00019 0.00012 2.93052 D38 -0.19323 -0.00000 0.00017 0.00036 0.00054 -0.19269 D39 0.11191 -0.00002 -0.00009 -0.00046 -0.00055 0.11136 D40 -2.04769 -0.00004 -0.00013 -0.00061 -0.00075 -2.04844 D41 2.15767 -0.00005 0.00003 -0.00073 -0.00070 2.15697 D42 -2.82594 -0.00001 -0.00017 -0.00088 -0.00105 -2.82699 D43 1.29764 -0.00004 -0.00021 -0.00103 -0.00124 1.29640 D44 -0.78018 -0.00004 -0.00005 -0.00115 -0.00120 -0.78138 D45 0.72156 -0.00005 -0.00138 -0.00104 -0.00242 0.71914 D46 -1.32654 -0.00043 -0.00143 -0.00125 -0.00268 -1.32922 D47 2.83723 -0.00017 -0.00162 -0.00126 -0.00287 2.83435 D48 -2.45794 0.00019 0.00068 -0.00064 0.00004 -2.45790 D49 1.77715 -0.00019 0.00062 -0.00085 -0.00022 1.77692 D50 -0.34227 0.00007 0.00044 -0.00086 -0.00042 -0.34269 D51 0.16665 0.00019 0.00165 0.00106 0.00271 0.16936 D52 -3.12744 0.00036 0.00162 0.00039 0.00201 -3.12543 D53 -2.94319 -0.00001 -0.00007 0.00073 0.00066 -2.94253 D54 0.04591 0.00016 -0.00011 0.00006 -0.00005 0.04585 D55 0.01967 -0.00021 -0.00123 -0.00015 -0.00138 0.01829 D56 -3.13992 -0.00031 -0.00167 -0.00040 -0.00207 3.14119 D57 3.12720 0.00001 0.00061 0.00022 0.00083 3.12804 D58 -0.03239 -0.00009 0.00018 -0.00004 0.00014 -0.03225 D59 2.90396 0.00007 0.00002 -0.00099 -0.00097 2.90299 D60 -0.04220 -0.00017 0.00001 -0.00006 -0.00005 -0.04225 D61 -0.23550 0.00008 0.00157 0.00015 0.00172 -0.23377 D62 3.10153 -0.00016 0.00156 0.00108 0.00264 3.10417 D63 0.02290 0.00012 0.00010 0.00004 0.00014 0.02303 D64 -3.13499 0.00004 -0.00082 -0.00051 -0.00134 -3.13633 D65 -3.12064 0.00011 -0.00131 -0.00100 -0.00232 -3.12295 D66 0.00466 0.00003 -0.00223 -0.00155 -0.00379 0.00087 D67 -0.08162 -0.00002 0.00237 -0.00081 0.00156 -0.08006 D68 2.02675 0.00000 0.00192 -0.00090 0.00102 2.02777 D69 -2.16280 -0.00004 0.00237 -0.00079 0.00158 -2.16123 D70 3.06233 -0.00001 0.00408 0.00045 0.00453 3.06686 D71 -1.11248 0.00001 0.00363 0.00036 0.00399 -1.10849 D72 0.98115 -0.00003 0.00408 0.00047 0.00455 0.98570 D73 0.10598 0.00012 -0.00230 -0.00180 -0.00409 0.10189 D74 2.12376 0.00011 -0.00219 -0.00155 -0.00374 2.12002 D75 -2.03391 0.00008 -0.00240 -0.00176 -0.00416 -2.03808 D76 -2.99481 0.00001 -0.00155 -0.00113 -0.00268 -2.99749 D77 -0.97703 -0.00001 -0.00145 -0.00089 -0.00233 -0.97937 D78 1.14848 -0.00004 -0.00166 -0.00109 -0.00275 1.14573 D79 -3.11664 -0.00019 0.00044 0.00068 0.00112 -3.11552 D80 -0.00582 -0.00006 0.00094 0.00069 0.00163 -0.00419 D81 -0.01063 -0.00009 -0.00020 0.00010 -0.00010 -0.01073 D82 3.10018 0.00003 0.00030 0.00011 0.00042 3.10060 D83 -0.03225 0.00010 -0.00051 -0.00042 -0.00093 -0.03319 D84 3.11442 0.00016 -0.00055 -0.00075 -0.00130 3.11312 D85 -3.14038 -0.00001 0.00011 0.00012 0.00024 -3.14014 D86 0.00630 0.00005 0.00007 -0.00020 -0.00013 0.00617 D87 0.01081 0.00010 0.00025 0.00003 0.00028 0.01109 D88 -3.09957 -0.00002 -0.00026 0.00002 -0.00024 -3.09981 D89 3.07856 0.00015 -0.00098 -0.00030 -0.00128 3.07728 D90 -0.03182 0.00002 -0.00149 -0.00031 -0.00180 -0.03362 D91 -0.00662 -0.00007 -0.00020 -0.00015 -0.00035 -0.00697 D92 3.12697 -0.00000 -0.00026 -0.00007 -0.00032 3.12664 D93 -3.07745 -0.00013 0.00098 0.00016 0.00114 -3.07631 D94 0.05613 -0.00006 0.00093 0.00024 0.00117 0.05730 D95 0.10988 -0.00001 0.00139 0.00019 0.00158 0.11146 D96 2.20457 -0.00005 0.00153 0.00023 0.00175 2.20632 D97 -1.98146 -0.00010 0.00165 0.00033 0.00198 -1.97948 D98 -3.11681 0.00006 -0.00003 -0.00019 -0.00022 -3.11703 D99 -1.02213 0.00001 0.00010 -0.00015 -0.00004 -1.02217 D100 1.07504 -0.00004 0.00023 -0.00005 0.00018 1.07522 D101 1.13848 -0.00017 0.00010 0.00027 0.00037 1.13885 D102 -1.93735 -0.00017 0.00015 0.00060 0.00075 -1.93660 D103 -0.93881 0.00016 0.00026 0.00031 0.00056 -0.93825 D104 2.26855 0.00016 0.00031 0.00063 0.00095 2.26949 D105 -3.01615 0.00003 0.00026 0.00040 0.00066 -3.01549 D106 0.19121 0.00002 0.00032 0.00073 0.00105 0.19225 D107 0.00761 -0.00000 0.00011 -0.00003 0.00008 0.00769 D108 3.12912 0.00002 -0.00017 -0.00022 -0.00039 3.12873 D109 -3.11737 -0.00000 -0.00023 0.00015 -0.00008 -3.11745 D110 0.00414 0.00002 -0.00052 -0.00003 -0.00055 0.00359 D111 3.10287 -0.00001 -0.00164 -0.00083 -0.00247 3.10040 D112 -1.08432 0.00001 -0.00178 -0.00062 -0.00240 -1.08672 D113 1.04431 -0.00001 -0.00165 -0.00074 -0.00239 1.04192 D114 -1.04084 0.00000 -0.00169 -0.00076 -0.00244 -1.04328 D115 1.05516 0.00002 -0.00183 -0.00055 -0.00238 1.05278 D116 -3.09939 -0.00000 -0.00170 -0.00067 -0.00237 -3.10176 D117 1.05424 -0.00001 -0.00158 -0.00075 -0.00233 1.05192 D118 -3.13294 0.00000 -0.00172 -0.00054 -0.00226 -3.13520 D119 -1.00431 -0.00002 -0.00159 -0.00066 -0.00225 -1.00656 D120 -3.04205 0.00000 -0.00199 -0.00183 -0.00382 -3.04587 D121 -0.97301 -0.00001 -0.00180 -0.00173 -0.00354 -0.97655 D122 1.14344 0.00000 -0.00194 -0.00173 -0.00366 1.13978 D123 1.09227 -0.00001 -0.00214 -0.00189 -0.00403 1.08825 D124 -3.12188 -0.00001 -0.00195 -0.00179 -0.00374 -3.12562 D125 -1.00542 -0.00000 -0.00208 -0.00178 -0.00387 -1.00929 D126 -0.98255 0.00003 -0.00229 -0.00172 -0.00401 -0.98656 D127 1.08648 0.00002 -0.00210 -0.00162 -0.00372 1.08276 D128 -3.08025 0.00003 -0.00224 -0.00161 -0.00385 -3.08410 D129 -3.00669 0.00002 -0.00105 -0.00021 -0.00126 -3.00796 D130 -0.92932 0.00002 -0.00109 -0.00029 -0.00138 -0.93070 D131 1.20195 0.00001 -0.00105 -0.00027 -0.00132 1.20063 D132 -0.92492 0.00000 -0.00087 -0.00033 -0.00121 -0.92613 D133 1.15245 0.00000 -0.00091 -0.00042 -0.00132 1.15112 D134 -2.99946 0.00000 -0.00087 -0.00039 -0.00126 -3.00073 D135 1.19535 0.00001 -0.00078 -0.00028 -0.00106 1.19429 D136 -3.01046 0.00001 -0.00081 -0.00036 -0.00118 -3.01164 D137 -0.87919 0.00001 -0.00078 -0.00034 -0.00112 -0.88030 D138 0.00567 -0.00002 -0.00017 -0.00000 -0.00017 0.00550 D139 -3.11775 0.00007 0.00086 0.00061 0.00147 -3.11627 D140 3.12718 -0.00012 -0.00066 -0.00029 -0.00095 3.12623 D141 0.00377 -0.00004 0.00037 0.00033 0.00069 0.00446 D142 -3.03327 0.00001 0.00366 0.00187 0.00553 -3.02774 D143 -0.96596 0.00001 0.00349 0.00194 0.00543 -0.96053 D144 1.17319 0.00002 0.00364 0.00190 0.00555 1.17874 D145 1.14853 -0.00003 0.00390 0.00180 0.00570 1.15423 D146 -3.06735 -0.00003 0.00373 0.00187 0.00560 -3.06175 D147 -0.92819 -0.00002 0.00388 0.00183 0.00571 -0.92248 D148 -0.96072 -0.00000 0.00363 0.00175 0.00538 -0.95534 D149 1.10659 -0.00000 0.00347 0.00182 0.00528 1.11187 D150 -3.03744 0.00001 0.00362 0.00178 0.00540 -3.03205 D151 3.11967 -0.00002 0.00373 0.00087 0.00460 3.12428 D152 -1.08020 -0.00002 0.00342 0.00077 0.00419 -1.07602 D153 1.03731 -0.00002 0.00340 0.00074 0.00413 1.04144 D154 -1.02951 -0.00000 0.00383 0.00079 0.00462 -1.02489 D155 1.05380 -0.00000 0.00351 0.00069 0.00420 1.05800 D156 -3.11187 -0.00000 0.00349 0.00065 0.00414 -3.10773 D157 1.05774 0.00001 0.00371 0.00085 0.00456 1.06229 D158 3.14105 0.00001 0.00339 0.00075 0.00414 -3.13800 D159 -1.02463 0.00001 0.00337 0.00071 0.00408 -1.02054 D160 3.12369 -0.00001 0.00478 0.00147 0.00625 3.12994 D161 -1.07447 -0.00001 0.00524 0.00154 0.00678 -1.06769 D162 1.04470 -0.00002 0.00502 0.00147 0.00649 1.05119 D163 1.00757 -0.00001 0.00446 0.00160 0.00606 1.01363 D164 3.09260 -0.00001 0.00492 0.00166 0.00659 3.09919 D165 -1.07142 -0.00002 0.00470 0.00160 0.00630 -1.06512 D166 -1.08777 0.00000 0.00482 0.00165 0.00647 -1.08130 D167 0.99726 -0.00000 0.00528 0.00171 0.00700 1.00425 D168 3.11642 -0.00001 0.00506 0.00165 0.00671 3.12313 D169 0.00021 0.00001 0.00008 0.00021 0.00029 0.00051 D170 -3.13233 -0.00006 0.00014 0.00012 0.00026 -3.13207 D171 -3.13561 0.00008 0.00003 -0.00015 -0.00012 -3.13573 D172 0.01503 0.00000 0.00009 -0.00025 -0.00015 0.01488 D173 3.12720 -0.00002 -0.00011 0.00011 -0.00000 3.12720 D174 -1.08294 -0.00001 -0.00024 0.00007 -0.00017 -1.08311 D175 1.05519 -0.00002 -0.00018 0.00005 -0.00013 1.05506 D176 1.05725 -0.00000 -0.00018 0.00010 -0.00007 1.05718 D177 3.13029 0.00001 -0.00030 0.00006 -0.00024 3.13005 D178 -1.01476 0.00000 -0.00025 0.00004 -0.00020 -1.01496 D179 -1.08787 0.00003 -0.00027 0.00004 -0.00024 -1.08810 D180 0.98518 0.00004 -0.00040 -0.00001 -0.00040 0.98477 D181 3.12331 0.00003 -0.00034 -0.00003 -0.00037 3.12294 D182 -3.12281 0.00000 0.00053 0.00036 0.00089 -3.12192 D183 -1.03848 0.00000 0.00057 0.00037 0.00094 -1.03754 D184 1.08358 -0.00000 0.00059 0.00035 0.00094 1.08452 D185 -1.03833 -0.00002 0.00058 0.00041 0.00099 -1.03734 D186 1.04600 -0.00002 0.00062 0.00042 0.00104 1.04704 D187 -3.11512 -0.00002 0.00064 0.00040 0.00104 -3.11408 D188 1.09729 0.00002 0.00049 0.00034 0.00084 1.09813 D189 -3.10156 0.00002 0.00053 0.00035 0.00088 -3.10068 D190 -0.97950 0.00002 0.00055 0.00033 0.00089 -0.97861 D191 -3.11977 0.00002 0.00135 0.00066 0.00201 -3.11776 D192 -1.04239 0.00001 0.00133 0.00065 0.00198 -1.04041 D193 1.06989 0.00001 0.00130 0.00064 0.00194 1.07184 D194 1.08060 -0.00003 0.00150 0.00070 0.00220 1.08279 D195 -3.12520 -0.00004 0.00147 0.00069 0.00216 -3.12304 D196 -1.01292 -0.00003 0.00145 0.00068 0.00213 -1.01079 D197 -1.05658 -0.00000 0.00140 0.00068 0.00208 -1.05450 D198 1.02081 -0.00001 0.00138 0.00067 0.00204 1.02285 D199 3.13309 -0.00001 0.00135 0.00066 0.00201 3.13510 D200 0.04406 -0.00000 0.00017 0.00029 0.00046 0.04451 D201 -3.09196 -0.00000 0.00012 0.00025 0.00037 -3.09159 D202 3.12453 -0.00000 0.00011 -0.00002 0.00009 3.12462 D203 -0.01149 0.00000 0.00006 -0.00006 0.00000 -0.01148 D204 3.08810 0.00000 -0.00013 -0.00027 -0.00040 3.08770 D205 -0.04757 0.00000 -0.00021 -0.00029 -0.00049 -0.04806 D206 0.01138 -0.00000 -0.00007 0.00005 -0.00003 0.01135 D207 -3.12429 0.00000 -0.00015 0.00004 -0.00011 -3.12440 D208 -3.14020 0.00000 0.00000 0.00006 0.00006 -3.14014 D209 0.00375 -0.00000 0.00002 0.00005 0.00006 0.00382 D210 0.00699 0.00000 -0.00005 0.00002 -0.00003 0.00697 D211 -3.13223 0.00000 -0.00003 0.00001 -0.00003 -3.13226 D212 -3.14049 0.00000 -0.00007 -0.00007 -0.00014 -3.14063 D213 0.00449 0.00000 -0.00008 -0.00002 -0.00011 0.00439 D214 0.00347 -0.00000 -0.00006 -0.00008 -0.00014 0.00333 D215 -3.13474 -0.00000 -0.00007 -0.00004 -0.00011 -3.13484 D216 3.13461 -0.00000 0.00007 -0.00001 0.00007 3.13468 D217 -0.00457 -0.00000 0.00007 0.00001 0.00008 -0.00449 D218 -0.00359 0.00000 0.00006 0.00004 0.00010 -0.00349 D219 3.14042 -0.00000 0.00006 0.00006 0.00012 3.14053 D220 -0.00361 0.00000 0.00001 -0.00003 -0.00001 -0.00363 D221 3.13212 -0.00000 0.00009 -0.00002 0.00007 3.13220 D222 3.14039 0.00000 0.00001 -0.00001 -0.00000 3.14039 D223 -0.00706 -0.00000 0.00008 0.00000 0.00008 -0.00697 Item Value Threshold Converged? Maximum Force 0.009259 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.023524 0.001800 NO RMS Displacement 0.004314 0.001200 NO Predicted change in Energy=-8.828693D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.771402 -0.652406 0.112593 2 16 0 -1.706223 0.592649 -1.539438 3 16 0 -4.457736 -0.302051 0.015059 4 16 0 -3.689094 0.954504 1.436719 5 16 0 -1.896547 0.060508 1.921487 6 7 0 1.742378 -0.282236 1.160191 7 7 0 0.795410 -1.677597 2.550796 8 7 0 1.620232 -0.643181 -1.323490 9 7 0 0.295418 -2.037638 -2.352294 10 7 0 1.371586 1.705931 -0.425376 11 7 0 0.107140 3.472750 -0.140776 12 5 0 2.136691 0.335924 -0.218907 13 6 0 0.625544 -1.052288 1.347248 14 6 0 2.566976 -0.372428 2.276545 15 1 0 3.502741 0.172729 2.346407 16 6 0 1.979286 -1.233375 3.145566 17 1 0 2.299871 -1.582789 4.120196 18 6 0 0.040097 -2.840782 3.124512 19 6 0 -0.935002 -3.414785 2.092032 20 1 0 -1.429547 -4.287362 2.547149 21 1 0 -1.702760 -2.691347 1.785637 22 1 0 -0.379790 -3.753149 1.200896 23 6 0 -0.682242 -2.406883 4.409139 24 1 0 -1.150035 -3.290251 4.871984 25 1 0 0.035717 -1.982421 5.130641 26 1 0 -1.458804 -1.660769 4.190523 27 6 0 1.064345 -3.947242 3.459606 28 1 0 0.512337 -4.853934 3.750740 29 1 0 1.685591 -4.179651 2.579740 30 1 0 1.720005 -3.671550 4.298850 31 6 0 0.402249 -1.250631 -1.245629 32 6 0 2.250433 -1.004267 -2.508288 33 1 0 3.229861 -0.623714 -2.780787 34 6 0 1.429502 -1.877231 -3.150549 35 1 0 1.556099 -2.407018 -4.088124 36 6 0 -0.815128 -2.957713 -2.750329 37 6 0 -1.897167 -3.044973 -1.668126 38 1 0 -2.610971 -3.823800 -1.981239 39 1 0 -1.471295 -3.335768 -0.696957 40 1 0 -2.441825 -2.098334 -1.553305 41 6 0 -1.441393 -2.438370 -4.056141 42 1 0 -2.248283 -3.122426 -4.363247 43 1 0 -1.864949 -1.434282 -3.895098 44 1 0 -0.700512 -2.393902 -4.870550 45 6 0 -0.211875 -4.360484 -2.956190 46 1 0 -1.015980 -5.057523 -3.238627 47 1 0 0.545303 -4.373818 -3.754688 48 1 0 0.251151 -4.716935 -2.021064 49 6 0 0.592079 2.362150 0.438130 50 1 0 0.367051 2.022956 1.444030 51 6 0 1.375622 2.418094 -1.610512 52 1 0 1.945250 2.074542 -2.470151 53 6 0 0.589015 3.520649 -1.440442 54 1 0 0.324516 4.323006 -2.120011 55 6 0 -0.864405 4.456686 0.436553 56 6 0 -1.134909 4.102828 1.901330 57 1 0 -1.837312 4.846456 2.305137 58 1 0 -1.594351 3.105525 1.992821 59 1 0 -0.211537 4.138771 2.502101 60 6 0 -0.239675 5.856617 0.333291 61 1 0 -0.935404 6.587028 0.772852 62 1 0 0.713355 5.899914 0.883393 63 1 0 -0.061836 6.144245 -0.714514 64 6 0 -2.166548 4.371078 -0.377179 65 1 0 -2.880828 5.107774 0.022373 66 1 0 -1.987305 4.604554 -1.439272 67 1 0 -2.602476 3.362140 -0.301820 68 6 0 3.742022 0.546698 -0.315146 69 6 0 4.575811 -0.594493 -0.308972 70 1 0 4.110854 -1.588693 -0.282122 71 6 0 5.969758 -0.490937 -0.329502 72 1 0 6.587662 -1.393115 -0.325432 73 6 0 6.574452 0.775298 -0.352492 74 1 0 7.663939 0.864021 -0.369539 75 6 0 5.773714 1.922011 -0.349272 76 1 0 6.236345 2.912807 -0.360528 77 6 0 4.374646 1.803465 -0.328636 78 1 0 3.770811 2.717263 -0.317519 79 16 0 -3.769478 0.517404 -1.736425 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0862845 0.0720963 0.0621775 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7409.8293752281 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187278 LenP2D= 359463. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.46D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000365 -0.000319 -0.002396 Ang= -0.28 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73359075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 320. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3340 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 320. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3545 2303. Error on total polarization charges = 0.02437 SCF Done: E(RMN15L) = -4904.30949086 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187278 LenP2D= 359463. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000119788 0.000680876 -0.000618769 2 16 -0.002287763 -0.000198340 -0.000474142 3 16 -0.000625628 0.000607978 -0.002824644 4 16 0.001185428 -0.000620734 0.000256202 5 16 -0.000210857 -0.000260430 0.001333082 6 7 -0.000006548 0.000131702 0.000079324 7 7 0.000089498 0.000143544 -0.000315416 8 7 0.000162507 0.000180279 0.000142052 9 7 0.000095537 0.000096074 -0.000354272 10 7 -0.000272815 0.000173655 -0.000077721 11 7 0.000067734 -0.000155636 -0.000008690 12 5 0.000237622 -0.000081350 -0.000035249 13 6 0.000353739 0.000108958 0.000125049 14 6 0.000053634 -0.000292528 -0.000175930 15 1 0.000081326 0.000168724 -0.000038442 16 6 -0.000053326 -0.000268660 0.000112268 17 1 -0.000072302 0.000167094 0.000048356 18 6 -0.000128626 0.000020986 0.000095201 19 6 0.000041050 0.000041301 0.000094101 20 1 -0.000007231 0.000015322 0.000005007 21 1 -0.000001212 -0.000079415 -0.000128909 22 1 -0.000011414 -0.000040700 -0.000034160 23 6 0.000154950 -0.000030219 -0.000118388 24 1 -0.000039852 -0.000004683 0.000122601 25 1 -0.000027394 0.000050857 -0.000015567 26 1 -0.000046436 -0.000035330 -0.000005701 27 6 -0.000029101 -0.000044114 0.000093181 28 1 -0.000001679 -0.000027635 0.000059058 29 1 0.000090776 0.000006221 -0.000026147 30 1 -0.000008416 0.000047363 0.000018960 31 6 0.000051484 -0.000492329 0.000351206 32 6 -0.000289295 0.000069543 0.000049064 33 1 0.000152476 0.000078160 -0.000104149 34 6 -0.000196700 0.000018771 0.000127845 35 1 0.000133748 -0.000102402 -0.000029715 36 6 -0.000011938 -0.000082029 0.000168420 37 6 0.000165089 -0.000006179 -0.000000444 38 1 -0.000021909 -0.000053869 0.000006708 39 1 -0.000041249 0.000105188 0.000097208 40 1 -0.000093250 -0.000001312 -0.000108887 41 6 0.000029761 0.000099595 0.000093031 42 1 -0.000013072 -0.000048499 0.000069765 43 1 -0.000080671 -0.000076913 -0.000137384 44 1 0.000068390 0.000050957 -0.000025907 45 6 -0.000148035 -0.000065156 0.000030065 46 1 -0.000004541 0.000014437 -0.000004412 47 1 0.000124597 -0.000026581 -0.000048435 48 1 0.000046208 0.000058047 0.000003894 49 6 0.000191894 0.000003698 -0.000172166 50 1 -0.000112606 0.000029168 0.000130036 51 6 0.000000896 0.000003067 0.000100432 52 1 0.000145434 -0.000025128 -0.000031833 53 6 -0.000203985 0.000079117 0.000118406 54 1 0.000044592 -0.000073978 -0.000153274 55 6 -0.000020626 0.000022331 0.000001965 56 6 0.000029852 -0.000013863 -0.000078948 57 1 -0.000024050 -0.000009822 -0.000023277 58 1 -0.000005350 0.000079714 0.000006770 59 1 -0.000004538 0.000098902 0.000033175 60 6 0.000007285 -0.000035384 0.000055917 61 1 -0.000087270 -0.000015484 -0.000042902 62 1 0.000009554 0.000084233 0.000017397 63 1 0.000067762 -0.000032576 -0.000049470 64 6 0.000018339 0.000091146 -0.000226390 65 1 -0.000027379 -0.000014839 0.000002196 66 1 0.000025972 -0.000021251 -0.000065601 67 1 0.000008226 -0.000070755 0.000090306 68 6 -0.000048771 -0.000025978 -0.000029832 69 6 -0.000010716 0.000060971 -0.000157463 70 1 -0.000012749 -0.000076699 0.000141145 71 6 -0.000094398 -0.000027314 -0.000112041 72 1 0.000126146 0.000064416 0.000139041 73 6 -0.000108520 -0.000129383 0.000009951 74 1 0.000111973 0.000134177 -0.000024967 75 6 -0.000030303 -0.000104797 0.000141380 76 1 0.000002674 0.000091686 -0.000153789 77 6 0.000147271 0.000091627 0.000100804 78 1 -0.000120247 -0.000034538 -0.000132089 79 16 0.001199556 -0.000263050 0.002494951 ------------------------------------------------------------------- Cartesian Forces: Max 0.002824644 RMS 0.000351177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009152373 RMS 0.000827492 Search for a local minimum. Step number 37 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -1.48D-05 DEPred=-8.83D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 3.80D-02 DXNew= 4.2426D-01 1.1398D-01 Trust test= 1.68D+00 RLast= 3.80D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 0 0 0 1 1 1 1 1 1 -1 1 1 0 1 -1 1 ITU= 0 -1 1 -1 0 0 0 -1 1 -1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00264 0.00323 0.00335 0.00354 0.00408 Eigenvalues --- 0.00423 0.00429 0.00506 0.00528 0.00575 Eigenvalues --- 0.00653 0.00790 0.00884 0.01100 0.01256 Eigenvalues --- 0.01326 0.01350 0.01473 0.01503 0.01736 Eigenvalues --- 0.01812 0.01918 0.02038 0.02148 0.02203 Eigenvalues --- 0.02224 0.02247 0.02282 0.02305 0.02323 Eigenvalues --- 0.02336 0.02354 0.02479 0.02489 0.02521 Eigenvalues --- 0.02556 0.02591 0.02597 0.02622 0.02645 Eigenvalues --- 0.03308 0.03449 0.03810 0.04125 0.04563 Eigenvalues --- 0.04679 0.04805 0.05046 0.05351 0.05376 Eigenvalues --- 0.05451 0.05470 0.05503 0.05515 0.05538 Eigenvalues --- 0.05573 0.05584 0.05619 0.05658 0.05721 Eigenvalues --- 0.05747 0.05773 0.05810 0.05824 0.05858 Eigenvalues --- 0.05863 0.05871 0.05962 0.06053 0.06103 Eigenvalues --- 0.06129 0.06178 0.06416 0.06811 0.07206 Eigenvalues --- 0.08389 0.08990 0.10405 0.11542 0.12561 Eigenvalues --- 0.13390 0.14046 0.14669 0.15262 0.15294 Eigenvalues --- 0.15568 0.15595 0.15788 0.15819 0.15924 Eigenvalues --- 0.15952 0.15974 0.15979 0.15990 0.15995 Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16003 Eigenvalues --- 0.16004 0.16010 0.16011 0.16020 0.16028 Eigenvalues --- 0.16033 0.16057 0.16073 0.16096 0.16146 Eigenvalues --- 0.16195 0.16252 0.16320 0.16461 0.16549 Eigenvalues --- 0.17042 0.17120 0.17659 0.18616 0.19184 Eigenvalues --- 0.20010 0.21442 0.21999 0.22020 0.22115 Eigenvalues --- 0.22817 0.22931 0.23061 0.23461 0.23551 Eigenvalues --- 0.23702 0.24237 0.24445 0.24792 0.25095 Eigenvalues --- 0.25946 0.26052 0.26412 0.27789 0.28069 Eigenvalues --- 0.28875 0.29152 0.29300 0.29435 0.29838 Eigenvalues --- 0.29951 0.30059 0.30131 0.30206 0.30814 Eigenvalues --- 0.31157 0.32224 0.32361 0.33168 0.33341 Eigenvalues --- 0.34708 0.37806 0.40539 0.41174 0.42189 Eigenvalues --- 0.42741 0.44331 0.44424 0.46623 0.46764 Eigenvalues --- 0.47265 0.48007 0.48340 0.48748 0.49326 Eigenvalues --- 0.49770 0.50782 0.51034 0.51131 0.51191 Eigenvalues --- 0.51274 0.51308 0.51320 0.51332 0.51341 Eigenvalues --- 0.51350 0.51354 0.51362 0.51383 0.51388 Eigenvalues --- 0.51396 0.51408 0.51432 0.51438 0.51457 Eigenvalues --- 0.51467 0.51482 0.51505 0.51552 0.51616 Eigenvalues --- 0.51676 0.51924 0.52048 0.53565 0.54187 Eigenvalues --- 0.55077 0.56184 0.56505 0.57283 0.57603 Eigenvalues --- 0.57612 0.57633 0.57641 0.57670 0.57694 Eigenvalues --- 0.57705 0.57732 0.57739 0.57813 0.57879 Eigenvalues --- 0.58656 0.66651 0.90673 1.07329 4.96099 Eigenvalues --- 27.76846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.30388522D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.99097 -2.00000 2.17174 -0.98787 0.82516 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00444013 RMS(Int)= 0.00000634 Iteration 2 RMS(Cart)= 0.00001041 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28983 -0.00130 -0.00018 0.00008 -0.00010 4.28972 R2 4.24507 -0.00042 0.00112 -0.00223 -0.00112 4.24396 R3 3.60326 -0.00001 0.00023 -0.00033 -0.00010 3.60316 R4 3.57558 0.00013 0.00024 -0.00013 0.00011 3.57569 R5 3.91930 -0.00030 -0.00146 0.00311 0.00165 3.92095 R6 3.86857 -0.00175 0.00049 -0.00248 -0.00199 3.86658 R7 3.89460 0.00084 -0.00058 0.00222 0.00163 3.89624 R8 2.95155 0.00047 0.00011 -0.00051 -0.00039 2.95116 R9 2.58781 0.00051 0.00014 -0.00015 -0.00001 2.58780 R10 2.62824 -0.00013 -0.00017 0.00031 0.00014 2.62838 R11 2.58305 -0.00018 -0.00021 0.00070 0.00050 2.58355 R12 2.64065 -0.00009 -0.00010 0.00002 -0.00007 2.64057 R13 2.83626 0.00017 0.00025 -0.00082 -0.00057 2.83569 R14 2.95516 -0.00005 -0.00011 0.00046 0.00035 2.95551 R15 2.57623 0.00008 0.00027 -0.00058 -0.00031 2.57592 R16 2.62617 -0.00012 -0.00013 0.00041 0.00029 2.62645 R17 2.57412 -0.00006 -0.00005 0.00015 0.00010 2.57422 R18 2.63824 -0.00010 -0.00008 0.00021 0.00013 2.63837 R19 2.82720 0.00011 0.00014 -0.00053 -0.00040 2.82680 R20 2.99087 0.00032 0.00028 -0.00043 -0.00015 2.99072 R21 2.52397 0.00010 -0.00000 0.00001 0.00001 2.52398 R22 2.61284 0.00005 0.00004 0.00001 0.00005 2.61289 R23 2.53796 0.00029 0.00014 -0.00022 -0.00008 2.53788 R24 2.62096 -0.00016 -0.00008 0.00024 0.00016 2.62111 R25 2.83165 0.00009 0.00009 -0.00012 -0.00003 2.83162 R26 3.06507 0.00003 0.00003 -0.00004 -0.00001 3.06506 R27 2.05080 0.00018 0.00013 -0.00023 -0.00010 2.05070 R28 2.56461 0.00022 0.00016 -0.00033 -0.00017 2.56444 R29 2.04821 0.00017 0.00011 -0.00019 -0.00008 2.04813 R30 2.89462 0.00006 0.00001 0.00012 0.00013 2.89475 R31 2.90324 -0.00004 -0.00007 0.00019 0.00012 2.90336 R32 2.91877 0.00012 0.00018 -0.00028 -0.00009 2.91868 R33 2.08136 0.00000 -0.00000 0.00006 0.00006 2.08142 R34 2.07586 0.00013 0.00012 -0.00025 -0.00013 2.07573 R35 2.08459 -0.00000 -0.00006 -0.00017 -0.00023 2.08436 R36 2.08161 0.00013 0.00012 -0.00032 -0.00020 2.08141 R37 2.08402 0.00006 0.00003 0.00000 0.00003 2.08405 R38 2.07657 0.00005 0.00003 -0.00018 -0.00015 2.07642 R39 2.08004 0.00006 0.00003 0.00003 0.00006 2.08010 R40 2.08224 0.00009 0.00006 -0.00009 -0.00003 2.08221 R41 2.07889 0.00005 0.00009 -0.00032 -0.00023 2.07866 R42 2.05134 0.00019 0.00013 -0.00023 -0.00011 2.05123 R43 2.56926 0.00009 0.00006 -0.00018 -0.00011 2.56915 R44 2.04907 0.00016 0.00008 -0.00012 -0.00004 2.04903 R45 2.89664 -0.00001 -0.00017 0.00032 0.00015 2.89679 R46 2.90740 -0.00002 -0.00013 0.00021 0.00008 2.90747 R47 2.91169 -0.00001 0.00010 0.00003 0.00013 2.91181 R48 2.08224 0.00005 0.00002 -0.00010 -0.00007 2.08217 R49 2.07792 0.00015 0.00015 -0.00032 -0.00017 2.07775 R50 2.07523 0.00014 0.00014 -0.00027 -0.00013 2.07509 R51 2.08155 0.00008 0.00007 -0.00013 -0.00006 2.08149 R52 2.08173 0.00016 0.00005 -0.00033 -0.00028 2.08145 R53 2.08225 0.00008 0.00010 -0.00007 0.00002 2.08228 R54 2.08060 -0.00001 -0.00003 0.00013 0.00010 2.08070 R55 2.07964 0.00013 0.00010 -0.00027 -0.00018 2.07946 R56 2.08377 0.00004 -0.00004 -0.00014 -0.00018 2.08359 R57 2.05061 0.00017 0.00010 -0.00015 -0.00005 2.05057 R58 2.05406 0.00015 0.00009 -0.00013 -0.00003 2.05402 R59 2.57953 -0.00001 0.00004 -0.00013 -0.00009 2.57944 R60 2.04889 0.00017 0.00012 -0.00018 -0.00007 2.04883 R61 2.89317 0.00003 0.00003 -0.00006 -0.00003 2.89314 R62 2.90352 0.00002 0.00002 0.00001 0.00003 2.90355 R63 2.90617 0.00003 0.00007 -0.00006 0.00001 2.90618 R64 2.07819 0.00003 0.00001 0.00002 0.00003 2.07822 R65 2.08219 -0.00003 0.00007 -0.00016 -0.00009 2.08210 R66 2.08285 0.00010 0.00007 -0.00016 -0.00009 2.08276 R67 2.07934 0.00010 0.00007 -0.00015 -0.00007 2.07927 R68 2.08106 0.00009 0.00007 -0.00015 -0.00008 2.08098 R69 2.08063 0.00009 0.00006 -0.00013 -0.00006 2.08057 R70 2.08090 0.00002 0.00001 0.00001 0.00001 2.08091 R71 2.08272 0.00006 0.00004 -0.00010 -0.00006 2.08265 R72 2.08185 0.00011 0.00017 -0.00034 -0.00018 2.08167 R73 2.67085 0.00001 0.00002 -0.00005 -0.00003 2.67082 R74 2.65899 0.00005 0.00004 -0.00010 -0.00006 2.65893 R75 2.07469 0.00016 0.00013 -0.00023 -0.00010 2.07459 R76 2.64172 0.00004 0.00003 -0.00005 -0.00002 2.64171 R77 2.06642 0.00020 0.00014 -0.00025 -0.00011 2.06631 R78 2.65204 0.00002 0.00002 0.00000 0.00002 2.65206 R79 2.06590 0.00018 0.00013 -0.00023 -0.00010 2.06580 R80 2.64301 0.00001 0.00001 -0.00003 -0.00001 2.64300 R81 2.06649 0.00018 0.00013 -0.00023 -0.00010 2.06639 R82 2.65362 -0.00002 -0.00001 0.00006 0.00005 2.65367 R83 2.06989 0.00018 0.00014 -0.00026 -0.00012 2.06977 A1 1.77797 -0.00242 -0.00099 -0.00086 -0.00185 1.77612 A2 2.66365 0.00271 0.00136 -0.00173 -0.00037 2.66328 A3 1.47710 0.00153 0.00094 -0.00090 0.00004 1.47715 A4 1.48278 0.00115 -0.00089 0.00097 0.00007 1.48285 A5 1.51483 -0.00034 0.00054 0.00002 0.00057 1.51540 A6 2.04754 -0.00643 -0.00019 -0.00180 -0.00199 2.04555 A7 1.79637 0.00600 0.00007 -0.00037 -0.00029 1.79607 A8 1.96481 -0.00068 0.00009 -0.00075 -0.00066 1.96415 A9 2.15203 0.00022 0.00000 0.00042 0.00042 2.15246 A10 2.19532 -0.00008 0.00018 -0.00031 -0.00013 2.19519 A11 1.91498 -0.00016 -0.00005 0.00024 0.00019 1.91517 A12 1.91201 0.00005 0.00007 -0.00012 -0.00005 1.91196 A13 2.25051 -0.00025 -0.00029 0.00077 0.00048 2.25099 A14 2.10602 0.00020 0.00026 -0.00041 -0.00016 2.10586 A15 2.13376 0.00008 -0.00004 0.00037 0.00034 2.13410 A16 2.23332 -0.00007 -0.00000 -0.00026 -0.00027 2.23306 A17 1.91565 0.00000 0.00000 -0.00002 -0.00002 1.91564 A18 1.91180 0.00004 0.00008 -0.00015 -0.00007 1.91173 A19 2.25194 -0.00011 -0.00020 -0.00013 -0.00033 2.25161 A20 2.11944 0.00008 0.00012 0.00025 0.00037 2.11980 A21 2.24348 0.00073 0.00050 -0.00038 0.00012 2.24360 A22 2.16067 -0.00064 -0.00047 0.00037 -0.00010 2.16057 A23 1.87842 -0.00008 -0.00001 -0.00004 -0.00005 1.87837 A24 1.88286 -0.00001 -0.00002 -0.00010 -0.00011 1.88275 A25 2.22816 0.00027 0.00008 0.00006 0.00014 2.22831 A26 2.16957 -0.00026 -0.00001 -0.00007 -0.00007 2.16949 A27 1.86764 -0.00046 -0.00010 0.00041 0.00031 1.86795 A28 1.91318 0.00047 -0.00000 0.00003 0.00003 1.91321 A29 1.93231 0.00014 0.00012 -0.00030 -0.00018 1.93213 A30 1.86520 0.00050 -0.00010 0.00004 -0.00006 1.86514 A31 1.94585 0.00003 0.00034 -0.00063 -0.00030 1.94555 A32 1.93717 -0.00065 -0.00025 0.00046 0.00020 1.93738 A33 1.97265 -0.00004 -0.00002 -0.00057 -0.00058 1.97207 A34 2.42969 -0.00000 -0.00000 0.00048 0.00047 2.43016 A35 1.85060 0.00004 0.00004 -0.00024 -0.00021 1.85039 A36 2.12978 0.00002 0.00016 -0.00021 -0.00005 2.12974 A37 1.87378 0.00005 0.00002 -0.00013 -0.00011 1.87367 A38 2.27950 -0.00007 -0.00018 0.00034 0.00016 2.27966 A39 1.87130 0.00002 -0.00006 0.00025 0.00020 1.87149 A40 2.13039 0.00005 0.00012 -0.00006 0.00006 2.13045 A41 2.28132 -0.00007 -0.00006 -0.00021 -0.00027 2.28105 A42 1.93170 -0.00007 -0.00021 0.00033 0.00012 1.93183 A43 1.91491 0.00000 0.00016 -0.00028 -0.00012 1.91479 A44 1.88010 0.00008 0.00017 -0.00029 -0.00012 1.87998 A45 1.94996 0.00002 -0.00004 0.00050 0.00045 1.95041 A46 1.87542 -0.00001 -0.00002 -0.00023 -0.00026 1.87516 A47 1.90996 -0.00001 -0.00005 -0.00005 -0.00011 1.90986 A48 1.87988 -0.00002 -0.00007 0.00024 0.00017 1.88005 A49 1.96724 -0.00000 0.00005 0.00032 0.00037 1.96761 A50 1.91671 0.00005 -0.00001 -0.00067 -0.00068 1.91603 A51 1.89988 0.00003 0.00009 0.00001 0.00009 1.89998 A52 1.89314 0.00000 0.00003 -0.00014 -0.00011 1.89303 A53 1.90547 -0.00005 -0.00007 0.00023 0.00015 1.90562 A54 1.90130 -0.00000 -0.00010 0.00003 -0.00007 1.90123 A55 1.92800 0.00002 0.00002 -0.00012 -0.00009 1.92791 A56 1.93657 0.00003 0.00016 -0.00036 -0.00020 1.93637 A57 1.88623 -0.00002 -0.00011 0.00030 0.00019 1.88643 A58 1.90496 -0.00002 0.00003 -0.00001 0.00001 1.90498 A59 1.90593 -0.00002 -0.00001 0.00017 0.00016 1.90609 A60 1.89116 0.00001 0.00003 -0.00013 -0.00010 1.89106 A61 1.93022 -0.00001 0.00003 -0.00021 -0.00018 1.93004 A62 1.96190 0.00002 -0.00002 0.00019 0.00017 1.96207 A63 1.89675 0.00000 0.00000 -0.00008 -0.00008 1.89667 A64 1.87921 -0.00001 -0.00003 0.00009 0.00006 1.87927 A65 1.90287 -0.00001 -0.00002 0.00015 0.00013 1.90300 A66 2.04238 0.00027 -0.00008 -0.00105 -0.00113 2.04124 A67 2.37059 -0.00019 0.00031 0.00069 0.00100 2.37158 A68 1.85574 -0.00003 -0.00009 0.00017 0.00007 1.85582 A69 2.13186 0.00005 0.00014 -0.00024 -0.00009 2.13177 A70 1.87104 -0.00001 0.00001 -0.00001 -0.00001 1.87103 A71 2.28010 -0.00004 -0.00014 0.00023 0.00009 2.28019 A72 1.86937 -0.00001 0.00000 -0.00002 -0.00001 1.86936 A73 2.13306 0.00002 0.00002 0.00006 0.00008 2.13313 A74 2.28059 -0.00001 -0.00001 -0.00008 -0.00009 2.28051 A75 1.95106 -0.00006 -0.00037 -0.00017 -0.00054 1.95053 A76 1.89692 0.00003 0.00006 -0.00003 0.00003 1.89695 A77 1.88054 0.00002 0.00022 0.00006 0.00028 1.88082 A78 1.90826 0.00004 0.00049 -0.00008 0.00041 1.90867 A79 1.89534 0.00004 0.00001 -0.00013 -0.00012 1.89522 A80 1.93188 -0.00007 -0.00043 0.00036 -0.00007 1.93181 A81 1.87225 0.00003 0.00027 -0.00013 0.00013 1.87238 A82 1.94466 0.00001 -0.00028 -0.00023 -0.00051 1.94415 A83 1.95504 -0.00001 -0.00004 0.00003 -0.00002 1.95502 A84 1.89120 -0.00001 0.00011 0.00008 0.00019 1.89139 A85 1.89411 -0.00001 -0.00010 0.00016 0.00006 1.89417 A86 1.90468 -0.00000 0.00006 0.00011 0.00017 1.90485 A87 1.90200 -0.00006 -0.00011 0.00040 0.00029 1.90229 A88 1.91783 0.00013 0.00057 -0.00096 -0.00040 1.91743 A89 1.94684 -0.00007 -0.00049 0.00027 -0.00022 1.94662 A90 1.90197 -0.00003 0.00004 0.00016 0.00019 1.90216 A91 1.88760 0.00005 0.00006 0.00006 0.00012 1.88772 A92 1.90688 -0.00002 -0.00006 0.00009 0.00003 1.90691 A93 1.90150 -0.00000 -0.00017 -0.00003 -0.00020 1.90130 A94 1.95773 -0.00003 -0.00003 0.00019 0.00016 1.95789 A95 1.92346 0.00004 0.00037 -0.00044 -0.00007 1.92339 A96 1.88462 -0.00000 -0.00026 0.00016 -0.00010 1.88452 A97 1.89607 0.00000 0.00004 -0.00003 0.00001 1.89608 A98 1.89916 -0.00001 0.00003 0.00016 0.00019 1.89935 A99 1.91596 -0.00003 -0.00000 0.00011 0.00011 1.91607 A100 2.17336 0.00001 -0.00000 -0.00005 -0.00005 2.17332 A101 2.19343 0.00003 -0.00001 -0.00003 -0.00004 2.19339 A102 2.11369 -0.00002 0.00005 -0.00002 0.00004 2.11373 A103 1.88342 0.00009 -0.00001 0.00000 -0.00000 1.88342 A104 2.28606 -0.00007 -0.00005 0.00002 -0.00003 2.28603 A105 1.86405 0.00003 0.00004 0.00002 0.00005 1.86410 A106 2.12720 0.00002 0.00009 -0.00014 -0.00004 2.12715 A107 2.29191 -0.00005 -0.00013 0.00012 -0.00001 2.29190 A108 1.90859 -0.00001 0.00002 -0.00010 -0.00008 1.90851 A109 1.88469 0.00000 -0.00001 0.00001 -0.00000 1.88469 A110 1.88448 0.00003 0.00006 0.00015 0.00021 1.88469 A111 1.92488 -0.00006 -0.00010 0.00023 0.00013 1.92501 A112 1.92173 0.00013 0.00014 -0.00053 -0.00039 1.92134 A113 1.93846 -0.00009 -0.00011 0.00026 0.00014 1.93860 A114 1.88375 -0.00003 -0.00006 0.00014 0.00008 1.88383 A115 1.94154 0.00008 0.00013 -0.00046 -0.00033 1.94121 A116 1.94543 0.00002 0.00006 -0.00017 -0.00010 1.94533 A117 1.89149 -0.00001 0.00004 -0.00000 0.00004 1.89152 A118 1.88903 -0.00000 -0.00007 0.00019 0.00012 1.88915 A119 1.91090 -0.00006 -0.00012 0.00032 0.00021 1.91110 A120 1.89745 0.00000 0.00001 -0.00005 -0.00004 1.89741 A121 1.93277 -0.00001 -0.00007 0.00004 -0.00003 1.93274 A122 1.94728 0.00000 0.00003 -0.00012 -0.00010 1.94719 A123 1.89815 0.00000 -0.00000 0.00004 0.00004 1.89819 A124 1.88482 0.00000 0.00002 0.00006 0.00008 1.88490 A125 1.90215 0.00000 0.00002 0.00004 0.00005 1.90221 A126 1.89652 0.00001 0.00006 -0.00025 -0.00019 1.89633 A127 1.93950 -0.00001 0.00007 -0.00007 0.00001 1.93951 A128 1.92819 0.00004 0.00006 -0.00009 -0.00003 1.92816 A129 1.88961 -0.00001 -0.00006 0.00016 0.00011 1.88971 A130 1.90838 -0.00002 -0.00008 0.00027 0.00019 1.90857 A131 1.90105 -0.00001 -0.00006 -0.00001 -0.00007 1.90098 A132 2.06997 -0.00000 -0.00004 0.00023 0.00019 2.07016 A133 2.16715 0.00003 0.00009 -0.00038 -0.00029 2.16686 A134 2.04428 -0.00002 -0.00004 0.00013 0.00008 2.04436 A135 2.07311 -0.00002 -0.00005 0.00011 0.00006 2.07317 A136 2.12748 0.00001 0.00003 -0.00012 -0.00009 2.12739 A137 2.08258 0.00000 0.00002 0.00001 0.00003 2.08261 A138 2.09703 0.00002 0.00002 -0.00008 -0.00006 2.09698 A139 2.09062 -0.00001 -0.00001 0.00007 0.00006 2.09068 A140 2.09553 -0.00000 -0.00001 0.00001 -0.00000 2.09553 A141 2.09773 -0.00001 0.00001 -0.00003 -0.00003 2.09770 A142 2.08637 0.00001 -0.00000 -0.00000 -0.00001 2.08636 A143 2.09909 -0.00000 -0.00000 0.00004 0.00003 2.09912 A144 2.09511 -0.00001 -0.00002 0.00008 0.00006 2.09517 A145 2.09582 0.00000 0.00000 -0.00004 -0.00003 2.09579 A146 2.09225 0.00001 0.00002 -0.00004 -0.00003 2.09222 A147 2.12174 0.00001 0.00002 -0.00004 -0.00001 2.12173 A148 2.09115 -0.00000 0.00001 -0.00003 -0.00002 2.09114 A149 2.07028 -0.00001 -0.00003 0.00006 0.00003 2.07031 A150 3.25507 -0.00088 -0.00005 -0.00176 -0.00181 3.25326 A151 3.04523 -0.00014 -0.00096 -0.00119 -0.00215 3.04309 D1 -0.95156 -0.00282 -0.00170 -0.00672 -0.00842 -0.95998 D2 -2.73442 -0.00224 0.00149 -0.00610 -0.00462 -2.73904 D3 2.28639 -0.00268 -0.00074 -0.00554 -0.00627 2.28012 D4 0.35835 -0.00915 0.00203 0.00123 0.00326 0.36161 D5 3.03161 -0.00652 0.00297 -0.00048 0.00249 3.03410 D6 -0.13837 -0.00095 -0.00306 0.00118 -0.00188 -0.14025 D7 2.69169 -0.00091 -0.00296 -0.00059 -0.00355 2.68814 D8 -1.99148 0.00087 0.00031 0.00196 0.00227 -1.98922 D9 0.83858 0.00091 0.00040 0.00019 0.00060 0.83917 D10 1.11526 -0.00003 -0.00072 0.00036 -0.00036 1.11490 D11 -2.33787 0.00001 -0.00062 -0.00140 -0.00203 -2.33989 D12 1.71159 0.00214 0.00205 -0.00441 -0.00236 1.70923 D13 -1.21826 0.00180 0.00111 -0.00298 -0.00187 -1.22013 D14 -0.97558 -0.00034 0.00109 -0.00287 -0.00177 -0.97736 D15 2.37775 -0.00068 0.00016 -0.00144 -0.00128 2.37647 D16 0.76086 -0.00682 -0.00157 0.00151 -0.00006 0.76081 D17 -0.53993 -0.00007 -0.00118 0.00062 -0.00057 -0.54050 D18 1.47664 0.00052 -0.00136 0.00091 -0.00045 1.47619 D19 -2.66369 0.00011 -0.00160 0.00130 -0.00030 -2.66399 D20 2.36092 -0.00017 -0.00039 0.00262 0.00224 2.36316 D21 -1.90569 0.00041 -0.00057 0.00292 0.00235 -1.90334 D22 0.23716 0.00001 -0.00081 0.00331 0.00251 0.23967 D23 -0.47364 -0.00000 0.00102 0.00059 0.00161 -0.47203 D24 2.87783 -0.00003 0.00096 0.00163 0.00259 2.88042 D25 2.87489 0.00008 0.00031 -0.00106 -0.00075 2.87414 D26 -0.05682 0.00006 0.00025 -0.00003 0.00022 -0.05660 D27 0.22938 -0.00000 -0.00099 -0.00186 -0.00285 0.22653 D28 -2.89748 -0.00001 -0.00079 -0.00187 -0.00266 -2.90014 D29 -3.12551 -0.00005 -0.00029 -0.00005 -0.00034 -3.12584 D30 0.03082 -0.00006 -0.00008 -0.00006 -0.00014 0.03068 D31 -2.78217 -0.00007 -0.00040 0.00184 0.00144 -2.78073 D32 0.06152 -0.00004 -0.00032 0.00010 -0.00021 0.06131 D33 0.54472 -0.00008 -0.00064 0.00038 -0.00027 0.54446 D34 -2.89477 -0.00005 -0.00055 -0.00136 -0.00192 -2.89669 D35 -0.04370 0.00001 0.00027 -0.00016 0.00012 -0.04358 D36 3.11627 0.00001 0.00006 0.00071 0.00077 3.11704 D37 2.93052 -0.00004 0.00042 0.00131 0.00173 2.93225 D38 -0.19269 -0.00004 0.00021 0.00218 0.00238 -0.19031 D39 0.11136 -0.00004 0.00036 -0.00045 -0.00009 0.11127 D40 -2.04844 -0.00002 0.00045 -0.00112 -0.00067 -2.04911 D41 2.15697 -0.00005 0.00032 -0.00072 -0.00041 2.15656 D42 -2.82699 -0.00002 0.00013 -0.00211 -0.00198 -2.82897 D43 1.29640 -0.00001 0.00021 -0.00277 -0.00256 1.29384 D44 -0.78138 -0.00004 0.00008 -0.00238 -0.00229 -0.78368 D45 0.71914 -0.00009 0.00159 -0.00339 -0.00180 0.71734 D46 -1.32922 -0.00066 0.00169 -0.00365 -0.00196 -1.33118 D47 2.83435 -0.00020 0.00187 -0.00387 -0.00200 2.83236 D48 -2.45790 0.00018 0.00029 0.00026 0.00055 -2.45735 D49 1.77692 -0.00039 0.00040 -0.00001 0.00039 1.77731 D50 -0.34269 0.00007 0.00058 -0.00023 0.00035 -0.34234 D51 0.16936 0.00017 -0.00171 0.00439 0.00268 0.17205 D52 -3.12543 0.00038 -0.00098 0.00347 0.00249 -3.12295 D53 -2.94253 -0.00006 -0.00062 0.00135 0.00072 -2.94181 D54 0.04585 0.00016 0.00011 0.00042 0.00053 0.04638 D55 0.01829 -0.00024 0.00060 -0.00210 -0.00150 0.01679 D56 3.14119 -0.00031 0.00106 -0.00294 -0.00188 3.13931 D57 3.12804 0.00001 -0.00057 0.00118 0.00061 3.12865 D58 -0.03225 -0.00007 -0.00010 0.00034 0.00023 -0.03201 D59 2.90299 0.00015 0.00080 -0.00246 -0.00166 2.90133 D60 -0.04225 -0.00019 -0.00007 -0.00102 -0.00109 -0.04334 D61 -0.23377 0.00014 -0.00006 0.00380 0.00374 -0.23004 D62 3.10417 -0.00020 -0.00092 0.00524 0.00431 3.10848 D63 0.02303 0.00015 0.00001 0.00123 0.00124 0.02428 D64 -3.13633 0.00005 0.00098 -0.00079 0.00019 -3.13613 D65 -3.12295 0.00016 0.00078 -0.00446 -0.00368 -3.12663 D66 0.00087 0.00007 0.00176 -0.00648 -0.00472 -0.00386 D67 -0.08006 -0.00002 -0.00331 -0.00421 -0.00752 -0.08758 D68 2.02777 0.00001 -0.00289 -0.00443 -0.00732 2.02044 D69 -2.16123 -0.00004 -0.00325 -0.00398 -0.00724 -2.16846 D70 3.06686 -0.00003 -0.00426 0.00270 -0.00156 3.06531 D71 -1.10849 -0.00000 -0.00383 0.00248 -0.00136 -1.10985 D72 0.98570 -0.00006 -0.00420 0.00293 -0.00127 0.98443 D73 0.10189 0.00026 0.00271 -0.00375 -0.00105 0.10084 D74 2.12002 0.00023 0.00253 -0.00323 -0.00070 2.11932 D75 -2.03808 0.00020 0.00272 -0.00370 -0.00098 -2.03905 D76 -2.99749 0.00005 0.00200 -0.00205 -0.00005 -2.99754 D77 -0.97937 0.00002 0.00182 -0.00152 0.00030 -0.97906 D78 1.14573 -0.00001 0.00201 -0.00199 0.00002 1.14575 D79 -3.11552 -0.00034 -0.00051 0.00105 0.00055 -3.11497 D80 -0.00419 -0.00011 -0.00084 0.00220 0.00135 -0.00284 D81 -0.01073 -0.00017 0.00010 -0.00043 -0.00033 -0.01105 D82 3.10060 0.00005 -0.00024 0.00072 0.00048 3.10108 D83 -0.03319 0.00017 0.00055 -0.00082 -0.00027 -0.03345 D84 3.11312 0.00028 0.00065 -0.00129 -0.00064 3.11248 D85 -3.14014 -0.00002 -0.00004 0.00059 0.00055 -3.13959 D86 0.00617 0.00009 0.00006 0.00012 0.00018 0.00635 D87 0.01109 0.00019 -0.00022 0.00056 0.00035 0.01143 D88 -3.09981 -0.00004 0.00012 -0.00059 -0.00047 -3.10028 D89 3.07728 0.00027 0.00063 -0.00094 -0.00031 3.07696 D90 -0.03362 0.00005 0.00097 -0.00210 -0.00113 -0.03475 D91 -0.00697 -0.00013 0.00025 -0.00048 -0.00023 -0.00720 D92 3.12664 -0.00000 0.00019 -0.00028 -0.00009 3.12655 D93 -3.07631 -0.00024 -0.00057 0.00096 0.00039 -3.07592 D94 0.05730 -0.00012 -0.00063 0.00116 0.00053 0.05783 D95 0.11146 0.00001 -0.00072 0.00111 0.00039 0.11185 D96 2.20632 -0.00007 -0.00084 0.00133 0.00050 2.20682 D97 -1.97948 -0.00016 -0.00094 0.00173 0.00078 -1.97869 D98 -3.11703 0.00013 0.00025 -0.00063 -0.00038 -3.11741 D99 -1.02217 0.00005 0.00014 -0.00040 -0.00026 -1.02243 D100 1.07522 -0.00004 0.00003 -0.00001 0.00002 1.07524 D101 1.13885 -0.00024 -0.00050 -0.00069 -0.00119 1.13766 D102 -1.93660 -0.00024 -0.00071 -0.00020 -0.00091 -1.93751 D103 -0.93825 0.00023 -0.00067 -0.00059 -0.00127 -0.93952 D104 2.26949 0.00024 -0.00089 -0.00011 -0.00099 2.26850 D105 -3.01549 0.00001 -0.00060 -0.00054 -0.00113 -3.01662 D106 0.19225 0.00001 -0.00081 -0.00005 -0.00086 0.19139 D107 0.00769 0.00002 -0.00012 0.00014 0.00002 0.00771 D108 3.12873 0.00002 0.00013 -0.00082 -0.00070 3.12803 D109 -3.11745 0.00001 0.00011 0.00013 0.00024 -3.11721 D110 0.00359 0.00001 0.00035 -0.00083 -0.00048 0.00311 D111 3.10040 0.00003 0.00172 -0.00340 -0.00168 3.09872 D112 -1.08672 0.00005 0.00181 -0.00304 -0.00122 -1.08794 D113 1.04192 0.00001 0.00174 -0.00300 -0.00126 1.04066 D114 -1.04328 0.00000 0.00175 -0.00317 -0.00142 -1.04470 D115 1.05278 0.00002 0.00184 -0.00281 -0.00096 1.05182 D116 -3.10176 -0.00002 0.00177 -0.00277 -0.00100 -3.10276 D117 1.05192 -0.00001 0.00165 -0.00309 -0.00145 1.05047 D118 -3.13520 0.00001 0.00174 -0.00273 -0.00099 -3.13620 D119 -1.00656 -0.00003 0.00166 -0.00270 -0.00103 -1.00759 D120 -3.04587 -0.00004 0.00175 -0.00735 -0.00560 -3.05146 D121 -0.97655 -0.00005 0.00157 -0.00703 -0.00546 -0.98201 D122 1.13978 -0.00004 0.00168 -0.00713 -0.00545 1.13433 D123 1.08825 0.00004 0.00193 -0.00792 -0.00599 1.08226 D124 -3.12562 0.00003 0.00175 -0.00760 -0.00585 -3.13147 D125 -1.00929 0.00004 0.00187 -0.00770 -0.00583 -1.01513 D126 -0.98656 0.00005 0.00203 -0.00790 -0.00588 -0.99244 D127 1.08276 0.00004 0.00184 -0.00758 -0.00574 1.07702 D128 -3.08410 0.00005 0.00196 -0.00768 -0.00573 -3.08982 D129 -3.00796 0.00004 0.00067 -0.00324 -0.00257 -3.01052 D130 -0.93070 0.00004 0.00071 -0.00354 -0.00284 -0.93354 D131 1.20063 0.00004 0.00069 -0.00337 -0.00268 1.19795 D132 -0.92613 -0.00001 0.00050 -0.00313 -0.00263 -0.92876 D133 1.15112 -0.00001 0.00054 -0.00343 -0.00289 1.14823 D134 -3.00073 -0.00002 0.00053 -0.00326 -0.00274 -3.00346 D135 1.19429 0.00000 0.00040 -0.00270 -0.00230 1.19200 D136 -3.01164 0.00000 0.00044 -0.00300 -0.00256 -3.01420 D137 -0.88030 -0.00000 0.00043 -0.00283 -0.00241 -0.88271 D138 0.00550 -0.00005 0.00006 -0.00094 -0.00089 0.00461 D139 -3.11627 0.00006 -0.00102 0.00131 0.00028 -3.11599 D140 3.12623 -0.00013 0.00058 -0.00189 -0.00131 3.12492 D141 0.00446 -0.00003 -0.00050 0.00036 -0.00015 0.00431 D142 -3.02774 -0.00002 -0.00336 0.00466 0.00130 -3.02644 D143 -0.96053 -0.00001 -0.00323 0.00454 0.00131 -0.95922 D144 1.17874 -0.00001 -0.00338 0.00453 0.00115 1.17989 D145 1.15423 -0.00004 -0.00353 0.00485 0.00132 1.15555 D146 -3.06175 -0.00003 -0.00339 0.00473 0.00134 -3.06041 D147 -0.92248 -0.00004 -0.00355 0.00472 0.00118 -0.92130 D148 -0.95534 -0.00000 -0.00331 0.00455 0.00124 -0.95410 D149 1.11187 0.00001 -0.00317 0.00443 0.00126 1.11312 D150 -3.03205 0.00000 -0.00332 0.00442 0.00109 -3.03095 D151 3.12428 -0.00001 -0.00339 0.00444 0.00105 3.12533 D152 -1.07602 -0.00000 -0.00307 0.00430 0.00122 -1.07479 D153 1.04144 0.00002 -0.00309 0.00393 0.00085 1.04229 D154 -1.02489 -0.00004 -0.00350 0.00417 0.00067 -1.02423 D155 1.05800 -0.00003 -0.00318 0.00403 0.00084 1.05884 D156 -3.10773 -0.00002 -0.00319 0.00366 0.00047 -3.10726 D157 1.06229 -0.00001 -0.00344 0.00417 0.00073 1.06303 D158 -3.13800 -0.00001 -0.00312 0.00403 0.00091 -3.13709 D159 -1.02054 0.00001 -0.00313 0.00367 0.00053 -1.02001 D160 3.12994 -0.00003 -0.00436 0.00539 0.00103 3.13097 D161 -1.06769 -0.00005 -0.00481 0.00569 0.00088 -1.06681 D162 1.05119 -0.00005 -0.00453 0.00571 0.00118 1.05237 D163 1.01363 0.00002 -0.00406 0.00564 0.00158 1.01521 D164 3.09919 -0.00000 -0.00450 0.00593 0.00143 3.10062 D165 -1.06512 -0.00001 -0.00422 0.00595 0.00173 -1.06339 D166 -1.08130 -0.00001 -0.00441 0.00560 0.00120 -1.08011 D167 1.00425 -0.00003 -0.00486 0.00590 0.00104 1.00529 D168 3.12313 -0.00004 -0.00458 0.00592 0.00134 3.12447 D169 0.00051 0.00002 -0.00019 0.00022 0.00003 0.00054 D170 -3.13207 -0.00012 -0.00012 -0.00000 -0.00012 -3.13219 D171 -3.13573 0.00014 -0.00008 -0.00032 -0.00039 -3.13613 D172 0.01488 0.00000 -0.00001 -0.00054 -0.00054 0.01433 D173 3.12720 -0.00005 -0.00011 0.00037 0.00025 3.12746 D174 -1.08311 -0.00003 -0.00002 0.00018 0.00016 -1.08295 D175 1.05506 -0.00004 -0.00004 0.00015 0.00011 1.05518 D176 1.05718 -0.00001 -0.00005 0.00028 0.00023 1.05740 D177 3.13005 0.00001 0.00004 0.00009 0.00013 3.13018 D178 -1.01496 0.00000 0.00003 0.00006 0.00009 -1.01488 D179 -1.08810 0.00006 0.00006 0.00016 0.00022 -1.08788 D180 0.98477 0.00008 0.00015 -0.00002 0.00012 0.98489 D181 3.12294 0.00007 0.00014 -0.00005 0.00008 3.12302 D182 -3.12192 0.00001 -0.00045 0.00179 0.00134 -3.12058 D183 -1.03754 0.00001 -0.00049 0.00183 0.00134 -1.03620 D184 1.08452 0.00001 -0.00050 0.00182 0.00133 1.08585 D185 -1.03734 -0.00004 -0.00049 0.00180 0.00132 -1.03602 D186 1.04704 -0.00004 -0.00052 0.00184 0.00132 1.04836 D187 -3.11408 -0.00005 -0.00053 0.00183 0.00130 -3.11278 D188 1.09813 0.00002 -0.00045 0.00146 0.00101 1.09913 D189 -3.10068 0.00002 -0.00049 0.00150 0.00101 -3.09967 D190 -0.97861 0.00002 -0.00050 0.00149 0.00099 -0.97762 D191 -3.11776 0.00003 -0.00094 0.00294 0.00200 -3.11576 D192 -1.04041 0.00001 -0.00093 0.00294 0.00201 -1.03840 D193 1.07184 0.00003 -0.00092 0.00282 0.00190 1.07374 D194 1.08279 -0.00005 -0.00109 0.00328 0.00220 1.08499 D195 -3.12304 -0.00007 -0.00108 0.00329 0.00221 -3.12083 D196 -1.01079 -0.00006 -0.00106 0.00316 0.00210 -1.00869 D197 -1.05450 -0.00000 -0.00099 0.00319 0.00220 -1.05230 D198 1.02285 -0.00002 -0.00097 0.00319 0.00222 1.02507 D199 3.13510 -0.00001 -0.00096 0.00307 0.00211 3.13721 D200 0.04451 -0.00000 -0.00029 0.00077 0.00049 0.04500 D201 -3.09159 0.00000 -0.00025 0.00059 0.00034 -3.09125 D202 3.12462 -0.00001 -0.00008 0.00030 0.00022 3.12484 D203 -0.01148 -0.00000 -0.00005 0.00011 0.00007 -0.01142 D204 3.08770 -0.00000 0.00027 -0.00065 -0.00038 3.08731 D205 -0.04806 0.00000 0.00034 -0.00090 -0.00056 -0.04862 D206 0.01135 0.00000 0.00006 -0.00017 -0.00011 0.01124 D207 -3.12440 0.00001 0.00013 -0.00042 -0.00029 -3.12470 D208 -3.14014 0.00000 -0.00001 0.00010 0.00009 -3.14005 D209 0.00382 -0.00000 -0.00002 0.00009 0.00008 0.00389 D210 0.00697 0.00000 0.00003 -0.00009 -0.00006 0.00691 D211 -3.13226 0.00000 0.00002 -0.00009 -0.00008 -3.13233 D212 -3.14063 0.00000 0.00007 -0.00026 -0.00019 -3.14082 D213 0.00439 0.00000 0.00007 -0.00025 -0.00017 0.00421 D214 0.00333 0.00000 0.00006 -0.00027 -0.00021 0.00312 D215 -3.13484 0.00000 0.00007 -0.00025 -0.00019 -3.13503 D216 3.13468 -0.00000 -0.00007 0.00021 0.00014 3.13482 D217 -0.00449 -0.00000 -0.00006 0.00019 0.00013 -0.00436 D218 -0.00349 -0.00000 -0.00006 0.00023 0.00016 -0.00333 D219 3.14053 -0.00000 -0.00006 0.00020 0.00015 3.14068 D220 -0.00363 -0.00000 -0.00001 0.00003 0.00002 -0.00361 D221 3.13220 -0.00001 -0.00008 0.00027 0.00020 3.13239 D222 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 D223 -0.00697 -0.00001 -0.00007 0.00025 0.00018 -0.00679 Item Value Threshold Converged? Maximum Force 0.009152 0.000450 NO RMS Force 0.000827 0.000300 NO Maximum Displacement 0.020420 0.001800 NO RMS Displacement 0.004441 0.001200 NO Predicted change in Energy=-1.108149D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.770617 -0.653119 0.113301 2 16 0 -1.705085 0.590372 -1.540032 3 16 0 -4.455520 -0.304021 0.016955 4 16 0 -3.687241 0.959961 1.430691 5 16 0 -1.893466 0.068585 1.919400 6 7 0 1.742869 -0.281287 1.159543 7 7 0 0.796107 -1.672371 2.554619 8 7 0 1.619108 -0.644527 -1.323998 9 7 0 0.296496 -2.043534 -2.349393 10 7 0 1.370748 1.705236 -0.427436 11 7 0 0.105346 3.471653 -0.144166 12 5 0 2.136053 0.335543 -0.220239 13 6 0 0.626102 -1.050879 1.348818 14 6 0 2.567628 -0.367936 2.276150 15 1 0 3.503402 0.177346 2.344084 16 6 0 1.979993 -1.226146 3.147775 17 1 0 2.301099 -1.572813 4.123167 18 6 0 0.040135 -2.832181 3.133493 19 6 0 -0.937080 -3.408924 2.104445 20 1 0 -1.430971 -4.280223 2.562784 21 1 0 -1.705175 -2.686405 1.796967 22 1 0 -0.383010 -3.749961 1.213770 23 6 0 -0.679349 -2.392566 4.417853 24 1 0 -1.152546 -3.272516 4.881462 25 1 0 0.041408 -1.971831 5.138774 26 1 0 -1.451239 -1.641975 4.198419 27 6 0 1.063406 -3.938750 3.470975 28 1 0 0.510577 -4.842829 3.768730 29 1 0 1.680965 -4.177011 2.590101 30 1 0 1.722482 -3.660024 4.306372 31 6 0 0.402370 -1.253881 -1.244457 32 6 0 2.249347 -1.006583 -2.508658 33 1 0 3.228161 -0.625208 -2.781986 34 6 0 1.429462 -1.881784 -3.149081 35 1 0 1.556577 -2.413005 -4.085751 36 6 0 -0.814922 -2.962398 -2.747005 37 6 0 -1.893622 -3.052356 -1.661582 38 1 0 -2.607850 -3.831132 -1.973722 39 1 0 -1.464071 -3.344491 -0.692543 40 1 0 -2.438494 -2.106341 -1.543369 41 6 0 -1.444650 -2.439489 -4.049774 42 1 0 -2.253079 -3.121941 -4.356291 43 1 0 -1.866512 -1.435486 -3.884801 44 1 0 -0.705940 -2.393665 -4.866094 45 6 0 -0.212579 -4.364826 -2.958295 46 1 0 -1.017636 -5.060508 -3.241570 47 1 0 0.543101 -4.376170 -3.758112 48 1 0 0.251674 -4.724375 -2.025079 49 6 0 0.590930 2.361800 0.435535 50 1 0 0.366718 2.023679 1.441951 51 6 0 1.373996 2.416220 -1.613313 52 1 0 1.943261 2.071992 -2.472900 53 6 0 0.586820 3.518446 -1.444111 54 1 0 0.321726 4.319984 -2.124358 55 6 0 -0.866949 4.455408 0.432164 56 6 0 -1.137086 4.102737 1.897280 57 1 0 -1.840274 4.846003 2.300427 58 1 0 -1.595548 3.105095 1.989393 59 1 0 -0.213711 4.140134 2.497869 60 6 0 -0.243368 5.855755 0.327326 61 1 0 -0.939062 6.585840 0.767386 62 1 0 0.710307 5.900011 0.876146 63 1 0 -0.067134 6.142833 -0.720865 64 6 0 -2.169363 4.367773 -0.380927 65 1 0 -2.883202 5.105868 0.016849 66 1 0 -1.990390 4.598104 -1.443718 67 1 0 -2.605409 3.359216 -0.302582 68 6 0 3.741345 0.546020 -0.317695 69 6 0 4.575279 -0.595036 -0.309615 70 1 0 4.110540 -1.589228 -0.280982 71 6 0 5.969190 -0.491210 -0.330652 72 1 0 6.587209 -1.393231 -0.325154 73 6 0 6.573678 0.775088 -0.356009 74 1 0 7.663099 0.863924 -0.373282 75 6 0 5.772748 1.921663 -0.354830 76 1 0 6.235127 2.912495 -0.368071 77 6 0 4.373681 1.802869 -0.333716 78 1 0 3.769666 2.716493 -0.324422 79 16 0 -3.768464 0.504590 -1.740576 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0862849 0.0720933 0.0622168 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7410.5351072855 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187286 LenP2D= 359481. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.46D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000892 -0.000085 -0.000135 Ang= 0.10 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73388748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3811 2673. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2528 330. Error on total polarization charges = 0.02437 SCF Done: E(RMN15L) = -4904.30951176 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187286 LenP2D= 359481. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000244216 0.000600294 -0.000651117 2 16 -0.002529692 -0.000510722 -0.000363759 3 16 -0.000566493 0.000455109 -0.002686088 4 16 0.001195380 -0.000392028 0.000309464 5 16 -0.000407855 -0.000417473 0.001404917 6 7 -0.000031900 0.000188341 0.000130839 7 7 0.000166567 0.000129262 -0.000558717 8 7 0.000286768 0.000326310 0.000159103 9 7 0.000047349 0.000079708 -0.000550774 10 7 -0.000273863 0.000126630 -0.000105999 11 7 0.000145656 -0.000238184 -0.000024934 12 5 0.000350295 -0.000164144 -0.000003721 13 6 0.000255318 0.000276609 0.000233166 14 6 0.000089597 -0.000406018 -0.000244402 15 1 0.000084290 0.000199958 -0.000053485 16 6 -0.000062884 -0.000261260 0.000175894 17 1 -0.000101739 0.000183994 0.000057875 18 6 -0.000142556 0.000000801 0.000190106 19 6 0.000024293 0.000088951 0.000123005 20 1 -0.000014808 0.000029786 -0.000025155 21 1 -0.000006687 -0.000107850 -0.000197431 22 1 0.000019420 -0.000088126 -0.000035926 23 6 0.000254375 -0.000034325 -0.000164143 24 1 -0.000067597 0.000008204 0.000180656 25 1 -0.000045938 0.000026375 -0.000031409 26 1 -0.000090667 -0.000075957 -0.000040210 27 6 -0.000023695 -0.000147429 0.000165889 28 1 0.000011564 -0.000014351 0.000054410 29 1 0.000106037 0.000023370 -0.000023724 30 1 -0.000022362 0.000100661 0.000025225 31 6 0.000028519 -0.000526450 0.000437711 32 6 -0.000396329 0.000097878 0.000040320 33 1 0.000181034 0.000093172 -0.000133722 34 6 -0.000209212 0.000036917 0.000228720 35 1 0.000132444 -0.000125119 -0.000045805 36 6 0.000019832 -0.000129978 0.000262597 37 6 0.000298547 -0.000012387 -0.000018992 38 1 -0.000041547 -0.000070889 0.000009755 39 1 -0.000085020 0.000170426 0.000152007 40 1 -0.000158840 0.000000564 -0.000173754 41 6 0.000038577 0.000145915 0.000131399 42 1 -0.000015757 -0.000059718 0.000093382 43 1 -0.000099596 -0.000115292 -0.000190600 44 1 0.000082924 0.000063304 -0.000020079 45 6 -0.000242599 -0.000125913 0.000013203 46 1 -0.000001676 0.000046638 -0.000019374 47 1 0.000166234 -0.000028198 -0.000056897 48 1 0.000067174 0.000087698 0.000033384 49 6 0.000179151 0.000114975 -0.000176844 50 1 -0.000118441 0.000023382 0.000126211 51 6 -0.000005162 -0.000008222 0.000099678 52 1 0.000159227 -0.000014711 -0.000033667 53 6 -0.000247080 0.000102349 0.000107288 54 1 0.000043150 -0.000090232 -0.000174040 55 6 -0.000066864 0.000030579 0.000011107 56 6 0.000031573 -0.000026613 -0.000112228 57 1 -0.000012271 -0.000002315 -0.000029592 58 1 -0.000016875 0.000120743 -0.000002942 59 1 -0.000018905 0.000134747 0.000049846 60 6 0.000018703 -0.000071584 0.000099531 61 1 -0.000102592 -0.000020991 -0.000059491 62 1 0.000011505 0.000110057 0.000016541 63 1 0.000087870 -0.000034653 -0.000073465 64 6 0.000055176 0.000127877 -0.000291434 65 1 -0.000027688 -0.000027634 0.000012674 66 1 0.000031249 -0.000029351 -0.000100603 67 1 0.000015870 -0.000091443 0.000114861 68 6 -0.000094509 -0.000025241 -0.000075936 69 6 0.000000016 0.000062587 -0.000203716 70 1 -0.000019894 -0.000095052 0.000173646 71 6 -0.000110978 -0.000037779 -0.000129523 72 1 0.000149643 0.000081603 0.000167890 73 6 -0.000134909 -0.000155612 0.000016730 74 1 0.000137300 0.000158476 -0.000033777 75 6 -0.000038196 -0.000134523 0.000170510 76 1 0.000005451 0.000113443 -0.000182835 77 6 0.000204887 0.000130992 0.000114620 78 1 -0.000147356 -0.000026275 -0.000155580 79 16 0.001373851 0.000045360 0.002361728 ------------------------------------------------------------------- Cartesian Forces: Max 0.002686088 RMS 0.000364496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008792015 RMS 0.000805668 Search for a local minimum. Step number 38 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -2.09D-05 DEPred=-1.11D-05 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 4.2426D-01 9.7444D-02 Trust test= 1.89D+00 RLast= 3.25D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 1 0 0 0 1 1 1 1 1 1 -1 1 1 0 1 -1 ITU= 1 0 -1 1 -1 0 0 0 -1 1 -1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00268 0.00329 0.00336 0.00354 0.00407 Eigenvalues --- 0.00424 0.00430 0.00504 0.00539 0.00566 Eigenvalues --- 0.00630 0.00797 0.00866 0.01107 0.01221 Eigenvalues --- 0.01300 0.01354 0.01457 0.01506 0.01708 Eigenvalues --- 0.01817 0.01913 0.02024 0.02149 0.02206 Eigenvalues --- 0.02225 0.02247 0.02281 0.02293 0.02324 Eigenvalues --- 0.02335 0.02340 0.02478 0.02488 0.02521 Eigenvalues --- 0.02556 0.02590 0.02595 0.02621 0.02643 Eigenvalues --- 0.03313 0.03522 0.03765 0.04108 0.04565 Eigenvalues --- 0.04654 0.04828 0.05037 0.05352 0.05378 Eigenvalues --- 0.05440 0.05471 0.05506 0.05521 0.05533 Eigenvalues --- 0.05578 0.05586 0.05623 0.05649 0.05725 Eigenvalues --- 0.05752 0.05774 0.05811 0.05835 0.05855 Eigenvalues --- 0.05865 0.05872 0.05964 0.06053 0.06100 Eigenvalues --- 0.06151 0.06174 0.06432 0.06935 0.07194 Eigenvalues --- 0.08270 0.08755 0.10262 0.11488 0.12414 Eigenvalues --- 0.13486 0.13872 0.14662 0.15262 0.15279 Eigenvalues --- 0.15587 0.15609 0.15795 0.15818 0.15934 Eigenvalues --- 0.15954 0.15975 0.15983 0.15993 0.15995 Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16003 Eigenvalues --- 0.16007 0.16009 0.16011 0.16020 0.16026 Eigenvalues --- 0.16036 0.16058 0.16070 0.16098 0.16149 Eigenvalues --- 0.16198 0.16275 0.16326 0.16483 0.16654 Eigenvalues --- 0.17016 0.17182 0.17674 0.18684 0.18876 Eigenvalues --- 0.19952 0.21379 0.22006 0.22022 0.22152 Eigenvalues --- 0.22792 0.22928 0.23069 0.23460 0.23553 Eigenvalues --- 0.23711 0.24079 0.24422 0.24784 0.25096 Eigenvalues --- 0.25934 0.26319 0.26390 0.27845 0.27887 Eigenvalues --- 0.29006 0.29153 0.29304 0.29490 0.29940 Eigenvalues --- 0.29956 0.30062 0.30167 0.30209 0.30656 Eigenvalues --- 0.31152 0.32243 0.32384 0.33214 0.33367 Eigenvalues --- 0.34947 0.37914 0.40604 0.41216 0.42196 Eigenvalues --- 0.42726 0.44338 0.44432 0.46606 0.46770 Eigenvalues --- 0.47273 0.48007 0.48383 0.48901 0.49329 Eigenvalues --- 0.49787 0.50863 0.51025 0.51131 0.51172 Eigenvalues --- 0.51277 0.51306 0.51325 0.51338 0.51342 Eigenvalues --- 0.51350 0.51356 0.51361 0.51383 0.51393 Eigenvalues --- 0.51399 0.51409 0.51432 0.51445 0.51454 Eigenvalues --- 0.51468 0.51500 0.51516 0.51549 0.51625 Eigenvalues --- 0.51683 0.51921 0.52145 0.53577 0.54158 Eigenvalues --- 0.55079 0.56186 0.56524 0.57295 0.57604 Eigenvalues --- 0.57612 0.57635 0.57645 0.57670 0.57694 Eigenvalues --- 0.57704 0.57735 0.57742 0.57817 0.57881 Eigenvalues --- 0.58676 0.67524 0.90394 1.11124 4.80140 Eigenvalues --- 17.87970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-5.05217275D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97316 0.08231 -2.00000 2.06830 -0.72670 RFO-DIIS coefs: 0.60293 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00934660 RMS(Int)= 0.00002892 Iteration 2 RMS(Cart)= 0.00004760 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28972 -0.00128 -0.00018 -0.00005 -0.00022 4.28950 R2 4.24396 -0.00029 0.00099 -0.00274 -0.00176 4.24220 R3 3.60316 -0.00000 0.00021 -0.00038 -0.00018 3.60298 R4 3.57569 0.00012 0.00020 0.00004 0.00024 3.57592 R5 3.92095 -0.00065 -0.00129 0.00322 0.00194 3.92289 R6 3.86658 -0.00156 0.00044 -0.00421 -0.00377 3.86281 R7 3.89624 0.00067 -0.00053 0.00362 0.00309 3.89933 R8 2.95116 0.00062 0.00011 -0.00048 -0.00038 2.95078 R9 2.58780 0.00060 0.00012 0.00004 0.00016 2.58796 R10 2.62838 -0.00017 -0.00015 0.00029 0.00013 2.62852 R11 2.58355 -0.00045 -0.00019 0.00091 0.00072 2.58427 R12 2.64057 -0.00009 -0.00008 -0.00008 -0.00015 2.64042 R13 2.83569 0.00025 0.00023 -0.00079 -0.00055 2.83514 R14 2.95551 -0.00007 -0.00010 0.00056 0.00046 2.95597 R15 2.57592 0.00024 0.00023 -0.00058 -0.00035 2.57557 R16 2.62645 -0.00018 -0.00011 0.00062 0.00051 2.62696 R17 2.57422 -0.00014 -0.00005 0.00012 0.00007 2.57430 R18 2.63837 -0.00015 -0.00007 0.00031 0.00024 2.63861 R19 2.82680 0.00014 0.00012 -0.00097 -0.00085 2.82596 R20 2.99072 0.00043 0.00024 -0.00048 -0.00024 2.99047 R21 2.52398 0.00017 -0.00000 0.00002 0.00002 2.52400 R22 2.61289 0.00007 0.00003 0.00010 0.00013 2.61302 R23 2.53788 0.00044 0.00012 -0.00018 -0.00006 2.53782 R24 2.62111 -0.00023 -0.00007 0.00030 0.00023 2.62134 R25 2.83162 0.00011 0.00008 -0.00017 -0.00010 2.83152 R26 3.06506 0.00005 0.00003 0.00012 0.00015 3.06521 R27 2.05070 0.00021 0.00011 -0.00034 -0.00023 2.05047 R28 2.56444 0.00033 0.00014 -0.00037 -0.00023 2.56421 R29 2.04813 0.00020 0.00009 -0.00031 -0.00021 2.04792 R30 2.89475 0.00006 -0.00000 0.00003 0.00003 2.89478 R31 2.90336 -0.00007 -0.00006 0.00030 0.00024 2.90360 R32 2.91868 0.00017 0.00017 -0.00017 -0.00000 2.91868 R33 2.08142 -0.00003 -0.00000 -0.00000 -0.00000 2.08141 R34 2.07573 0.00020 0.00011 -0.00036 -0.00025 2.07548 R35 2.08436 0.00003 -0.00005 -0.00053 -0.00059 2.08378 R36 2.08141 0.00019 0.00010 -0.00048 -0.00038 2.08103 R37 2.08405 0.00004 0.00002 -0.00005 -0.00003 2.08402 R38 2.07642 0.00012 0.00002 -0.00038 -0.00035 2.07607 R39 2.08010 0.00005 0.00003 0.00003 0.00005 2.08016 R40 2.08221 0.00010 0.00005 -0.00018 -0.00014 2.08207 R41 2.07866 0.00010 0.00007 -0.00055 -0.00048 2.07818 R42 2.05123 0.00023 0.00011 -0.00036 -0.00025 2.05098 R43 2.56915 0.00013 0.00006 -0.00032 -0.00027 2.56888 R44 2.04903 0.00017 0.00007 -0.00021 -0.00014 2.04889 R45 2.89679 -0.00003 -0.00015 0.00008 -0.00007 2.89672 R46 2.90747 -0.00003 -0.00012 0.00011 -0.00001 2.90746 R47 2.91181 -0.00003 0.00008 0.00026 0.00035 2.91216 R48 2.08217 0.00006 0.00002 -0.00022 -0.00020 2.08197 R49 2.07775 0.00024 0.00013 -0.00048 -0.00035 2.07740 R50 2.07509 0.00023 0.00012 -0.00034 -0.00022 2.07487 R51 2.08149 0.00010 0.00006 -0.00023 -0.00017 2.08132 R52 2.08145 0.00021 0.00005 -0.00060 -0.00056 2.08090 R53 2.08228 0.00009 0.00008 -0.00010 -0.00002 2.08226 R54 2.08070 -0.00005 -0.00002 0.00009 0.00007 2.08077 R55 2.07946 0.00017 0.00008 -0.00043 -0.00035 2.07912 R56 2.08359 0.00007 -0.00004 -0.00042 -0.00045 2.08313 R57 2.05057 0.00017 0.00009 -0.00028 -0.00019 2.05037 R58 2.05402 0.00016 0.00008 -0.00021 -0.00013 2.05390 R59 2.57944 -0.00006 0.00003 -0.00030 -0.00026 2.57918 R60 2.04883 0.00020 0.00010 -0.00027 -0.00017 2.04866 R61 2.89314 0.00005 0.00003 0.00001 0.00004 2.89318 R62 2.90355 0.00001 0.00002 0.00002 0.00003 2.90359 R63 2.90618 0.00003 0.00006 0.00001 0.00007 2.90625 R64 2.07822 0.00002 0.00001 -0.00004 -0.00003 2.07820 R65 2.08210 -0.00006 0.00006 -0.00032 -0.00026 2.08184 R66 2.08276 0.00014 0.00006 -0.00029 -0.00023 2.08253 R67 2.07927 0.00012 0.00006 -0.00026 -0.00019 2.07908 R68 2.08098 0.00011 0.00006 -0.00027 -0.00021 2.08077 R69 2.08057 0.00012 0.00006 -0.00022 -0.00016 2.08040 R70 2.08091 0.00002 0.00001 -0.00007 -0.00007 2.08084 R71 2.08265 0.00009 0.00003 -0.00022 -0.00018 2.08247 R72 2.08167 0.00014 0.00014 -0.00042 -0.00027 2.08140 R73 2.67082 0.00001 0.00002 -0.00005 -0.00004 2.67078 R74 2.65893 0.00009 0.00004 -0.00010 -0.00006 2.65887 R75 2.07459 0.00020 0.00011 -0.00036 -0.00024 2.07435 R76 2.64171 0.00005 0.00002 -0.00009 -0.00007 2.64164 R77 2.06631 0.00024 0.00012 -0.00036 -0.00024 2.06607 R78 2.65206 0.00001 0.00001 -0.00004 -0.00002 2.65204 R79 2.06580 0.00021 0.00011 -0.00034 -0.00023 2.06557 R80 2.64300 0.00001 0.00001 -0.00007 -0.00006 2.64294 R81 2.06639 0.00021 0.00011 -0.00034 -0.00023 2.06617 R82 2.65367 -0.00002 -0.00000 0.00009 0.00009 2.65376 R83 2.06977 0.00021 0.00012 -0.00039 -0.00027 2.06950 A1 1.77612 -0.00231 -0.00084 -0.00400 -0.00485 1.77126 A2 2.66328 0.00262 0.00121 -0.00168 -0.00048 2.66280 A3 1.47715 0.00169 0.00083 0.00080 0.00163 1.47878 A4 1.48285 0.00120 -0.00079 0.00095 0.00015 1.48301 A5 1.51540 -0.00053 0.00047 0.00089 0.00136 1.51676 A6 2.04555 -0.00613 -0.00013 -0.00410 -0.00423 2.04133 A7 1.79607 0.00590 0.00007 -0.00101 -0.00095 1.79512 A8 1.96415 -0.00060 0.00007 -0.00213 -0.00206 1.96209 A9 2.15246 0.00019 0.00000 0.00094 0.00094 2.15339 A10 2.19519 -0.00001 0.00016 -0.00042 -0.00026 2.19493 A11 1.91517 -0.00021 -0.00004 0.00020 0.00015 1.91532 A12 1.91196 0.00011 0.00006 -0.00024 -0.00019 1.91177 A13 2.25099 -0.00053 -0.00027 0.00105 0.00078 2.25177 A14 2.10586 0.00042 0.00024 -0.00006 0.00018 2.10604 A15 2.13410 0.00015 -0.00004 0.00065 0.00061 2.13472 A16 2.23306 -0.00012 0.00001 -0.00048 -0.00047 2.23259 A17 1.91564 -0.00003 0.00000 -0.00006 -0.00006 1.91557 A18 1.91173 0.00008 0.00007 -0.00005 0.00001 1.91174 A19 2.25161 -0.00024 -0.00017 -0.00073 -0.00091 2.25069 A20 2.11980 0.00016 0.00010 0.00070 0.00080 2.12060 A21 2.24360 0.00106 0.00044 0.00038 0.00082 2.24443 A22 2.16057 -0.00094 -0.00042 -0.00044 -0.00086 2.15971 A23 1.87837 -0.00011 -0.00001 -0.00005 -0.00005 1.87832 A24 1.88275 0.00003 -0.00002 -0.00011 -0.00013 1.88262 A25 2.22831 0.00040 0.00007 0.00046 0.00053 2.22884 A26 2.16949 -0.00043 -0.00001 -0.00051 -0.00052 2.16897 A27 1.86795 -0.00063 -0.00009 0.00087 0.00078 1.86873 A28 1.91321 0.00072 0.00001 0.00082 0.00082 1.91403 A29 1.93213 0.00018 0.00011 -0.00041 -0.00030 1.93183 A30 1.86514 0.00059 -0.00011 -0.00124 -0.00134 1.86380 A31 1.94555 0.00008 0.00030 -0.00074 -0.00044 1.94511 A32 1.93738 -0.00090 -0.00022 0.00071 0.00049 1.93786 A33 1.97207 0.00022 -0.00002 -0.00139 -0.00140 1.97066 A34 2.43016 -0.00030 0.00000 0.00101 0.00101 2.43117 A35 1.85039 0.00010 0.00003 -0.00025 -0.00022 1.85018 A36 2.12974 0.00003 0.00014 -0.00014 0.00000 2.12974 A37 1.87367 0.00005 0.00002 -0.00015 -0.00013 1.87354 A38 2.27966 -0.00008 -0.00016 0.00028 0.00011 2.27977 A39 1.87149 -0.00004 -0.00005 0.00042 0.00037 1.87186 A40 2.13045 0.00008 0.00011 0.00004 0.00015 2.13060 A41 2.28105 -0.00003 -0.00005 -0.00048 -0.00054 2.28051 A42 1.93183 -0.00012 -0.00021 0.00033 0.00012 1.93195 A43 1.91479 -0.00001 0.00015 -0.00028 -0.00013 1.91466 A44 1.87998 0.00013 0.00018 0.00027 0.00045 1.88042 A45 1.95041 0.00001 -0.00005 0.00060 0.00055 1.95097 A46 1.87516 -0.00000 -0.00003 -0.00065 -0.00068 1.87448 A47 1.90986 -0.00000 -0.00004 -0.00029 -0.00034 1.90952 A48 1.88005 -0.00004 -0.00006 0.00025 0.00018 1.88023 A49 1.96761 -0.00003 0.00003 0.00055 0.00058 1.96819 A50 1.91603 0.00011 -0.00001 -0.00131 -0.00132 1.91471 A51 1.89998 0.00004 0.00008 0.00022 0.00030 1.90027 A52 1.89303 -0.00000 0.00002 -0.00011 -0.00009 1.89294 A53 1.90562 -0.00008 -0.00006 0.00039 0.00033 1.90595 A54 1.90123 0.00001 -0.00009 0.00007 -0.00001 1.90122 A55 1.92791 0.00004 0.00002 -0.00032 -0.00030 1.92762 A56 1.93637 0.00004 0.00014 -0.00040 -0.00026 1.93611 A57 1.88643 -0.00003 -0.00010 0.00036 0.00027 1.88669 A58 1.90498 -0.00002 0.00002 0.00002 0.00004 1.90502 A59 1.90609 -0.00004 -0.00001 0.00029 0.00028 1.90637 A60 1.89106 0.00003 0.00003 -0.00008 -0.00005 1.89101 A61 1.93004 0.00001 0.00003 -0.00026 -0.00023 1.92981 A62 1.96207 0.00002 -0.00001 0.00015 0.00013 1.96221 A63 1.89667 -0.00001 -0.00000 -0.00018 -0.00018 1.89649 A64 1.87927 -0.00002 -0.00003 0.00007 0.00004 1.87931 A65 1.90300 -0.00002 -0.00001 0.00029 0.00028 1.90328 A66 2.04124 0.00046 -0.00005 -0.00183 -0.00189 2.03936 A67 2.37158 -0.00035 0.00026 0.00171 0.00197 2.37356 A68 1.85582 -0.00005 -0.00008 0.00010 0.00002 1.85584 A69 2.13177 0.00005 0.00013 -0.00023 -0.00010 2.13166 A70 1.87103 -0.00000 0.00001 0.00002 0.00003 1.87106 A71 2.28019 -0.00005 -0.00012 0.00017 0.00005 2.28024 A72 1.86936 -0.00001 0.00000 -0.00009 -0.00008 1.86928 A73 2.13313 0.00001 0.00002 0.00014 0.00016 2.13329 A74 2.28051 -0.00000 -0.00001 -0.00008 -0.00009 2.28042 A75 1.95053 -0.00012 -0.00031 -0.00095 -0.00126 1.94927 A76 1.89695 0.00007 0.00005 -0.00019 -0.00014 1.89680 A77 1.88082 0.00005 0.00018 0.00056 0.00074 1.88156 A78 1.90867 0.00006 0.00042 0.00059 0.00102 1.90969 A79 1.89522 0.00006 0.00001 -0.00031 -0.00030 1.89493 A80 1.93181 -0.00012 -0.00037 0.00030 -0.00007 1.93174 A81 1.87238 0.00005 0.00023 0.00013 0.00036 1.87274 A82 1.94415 0.00003 -0.00024 -0.00114 -0.00139 1.94276 A83 1.95502 -0.00002 -0.00004 0.00016 0.00012 1.95514 A84 1.89139 -0.00002 0.00010 0.00031 0.00041 1.89179 A85 1.89417 -0.00002 -0.00009 0.00020 0.00011 1.89428 A86 1.90485 -0.00002 0.00005 0.00038 0.00043 1.90528 A87 1.90229 -0.00009 -0.00010 0.00066 0.00056 1.90286 A88 1.91743 0.00020 0.00049 -0.00093 -0.00044 1.91700 A89 1.94662 -0.00010 -0.00043 -0.00032 -0.00075 1.94587 A90 1.90216 -0.00004 0.00003 0.00038 0.00041 1.90257 A91 1.88772 0.00006 0.00005 0.00020 0.00025 1.88798 A92 1.90691 -0.00003 -0.00005 0.00004 -0.00001 1.90690 A93 1.90130 -0.00000 -0.00015 -0.00017 -0.00032 1.90098 A94 1.95789 -0.00003 -0.00003 0.00019 0.00017 1.95806 A95 1.92339 0.00008 0.00032 -0.00021 0.00011 1.92350 A96 1.88452 -0.00000 -0.00022 -0.00006 -0.00028 1.88424 A97 1.89608 -0.00001 0.00004 -0.00000 0.00003 1.89612 A98 1.89935 -0.00003 0.00003 0.00025 0.00028 1.89963 A99 1.91607 -0.00010 -0.00000 0.00010 0.00009 1.91616 A100 2.17332 0.00005 0.00000 -0.00002 -0.00002 2.17329 A101 2.19339 0.00006 -0.00001 -0.00008 -0.00009 2.19330 A102 2.11373 -0.00005 0.00005 0.00006 0.00010 2.11383 A103 1.88342 0.00015 -0.00001 0.00002 0.00001 1.88343 A104 2.28603 -0.00010 -0.00004 -0.00007 -0.00011 2.28592 A105 1.86410 0.00003 0.00003 0.00006 0.00009 1.86419 A106 2.12715 0.00002 0.00008 -0.00012 -0.00003 2.12712 A107 2.29190 -0.00005 -0.00011 0.00005 -0.00007 2.29183 A108 1.90851 0.00001 0.00002 0.00035 0.00037 1.90888 A109 1.88469 0.00000 -0.00001 -0.00010 -0.00011 1.88458 A110 1.88469 0.00001 0.00004 -0.00028 -0.00024 1.88445 A111 1.92501 -0.00010 -0.00009 0.00037 0.00028 1.92529 A112 1.92134 0.00020 0.00013 -0.00074 -0.00062 1.92072 A113 1.93860 -0.00012 -0.00010 0.00041 0.00031 1.93891 A114 1.88383 -0.00005 -0.00005 0.00017 0.00012 1.88395 A115 1.94121 0.00012 0.00012 -0.00070 -0.00058 1.94063 A116 1.94533 0.00004 0.00006 -0.00015 -0.00010 1.94523 A117 1.89152 -0.00001 0.00003 0.00003 0.00007 1.89159 A118 1.88915 -0.00001 -0.00006 0.00021 0.00015 1.88930 A119 1.91110 -0.00009 -0.00010 0.00046 0.00035 1.91146 A120 1.89741 0.00001 0.00001 -0.00007 -0.00006 1.89736 A121 1.93274 -0.00001 -0.00006 -0.00001 -0.00007 1.93267 A122 1.94719 0.00002 0.00002 -0.00022 -0.00019 1.94699 A123 1.89819 0.00000 -0.00000 0.00009 0.00008 1.89827 A124 1.88490 -0.00001 0.00001 0.00015 0.00017 1.88506 A125 1.90221 -0.00000 0.00001 0.00007 0.00008 1.90229 A126 1.89633 0.00002 0.00005 -0.00025 -0.00020 1.89613 A127 1.93951 -0.00001 0.00006 -0.00006 0.00001 1.93952 A128 1.92816 0.00004 0.00005 -0.00026 -0.00021 1.92795 A129 1.88971 -0.00002 -0.00005 0.00025 0.00020 1.88991 A130 1.90857 -0.00003 -0.00007 0.00050 0.00043 1.90900 A131 1.90098 -0.00000 -0.00006 -0.00015 -0.00020 1.90077 A132 2.07016 -0.00007 -0.00003 0.00024 0.00020 2.07037 A133 2.16686 0.00012 0.00009 -0.00035 -0.00026 2.16659 A134 2.04436 -0.00004 -0.00004 0.00009 0.00004 2.04441 A135 2.07317 -0.00003 -0.00004 0.00013 0.00009 2.07325 A136 2.12739 0.00003 0.00003 -0.00012 -0.00009 2.12731 A137 2.08261 -0.00000 0.00001 -0.00001 0.00000 2.08261 A138 2.09698 0.00003 0.00002 -0.00010 -0.00008 2.09689 A139 2.09068 -0.00002 -0.00001 0.00012 0.00011 2.09079 A140 2.09553 -0.00000 -0.00001 -0.00002 -0.00002 2.09550 A141 2.09770 -0.00000 0.00001 -0.00004 -0.00004 2.09766 A142 2.08636 0.00001 -0.00000 -0.00003 -0.00003 2.08633 A143 2.09912 -0.00000 -0.00000 0.00007 0.00007 2.09919 A144 2.09517 -0.00002 -0.00002 0.00010 0.00008 2.09525 A145 2.09579 0.00001 0.00000 -0.00005 -0.00005 2.09574 A146 2.09222 0.00001 0.00001 -0.00005 -0.00003 2.09219 A147 2.12173 0.00001 0.00002 -0.00001 0.00001 2.12174 A148 2.09114 0.00001 0.00001 -0.00001 -0.00001 2.09113 A149 2.07031 -0.00002 -0.00003 0.00003 -0.00001 2.07030 A150 3.25326 -0.00062 -0.00002 -0.00321 -0.00322 3.25004 A151 3.04309 0.00009 -0.00082 -0.00211 -0.00293 3.04016 D1 -0.95998 -0.00257 -0.00137 -0.01814 -0.01951 -0.97950 D2 -2.73904 -0.00226 0.00137 -0.01117 -0.00980 -2.74884 D3 2.28012 -0.00265 -0.00056 -0.01603 -0.01659 2.26353 D4 0.36161 -0.00879 0.00169 0.00457 0.00625 0.36786 D5 3.03410 -0.00621 0.00254 0.00222 0.00477 3.03887 D6 -0.14025 -0.00105 -0.00264 -0.00468 -0.00732 -0.14757 D7 2.68814 -0.00091 -0.00253 -0.00804 -0.01056 2.67758 D8 -1.98922 0.00049 0.00025 0.00310 0.00336 -1.98586 D9 0.83917 0.00063 0.00036 -0.00025 0.00011 0.83928 D10 1.11490 -0.00009 -0.00061 0.00011 -0.00050 1.11440 D11 -2.33989 0.00006 -0.00050 -0.00324 -0.00375 -2.34364 D12 1.70923 0.00220 0.00184 -0.00582 -0.00399 1.70524 D13 -1.22013 0.00175 0.00093 -0.00560 -0.00467 -1.22481 D14 -0.97736 -0.00020 0.00098 -0.00351 -0.00253 -0.97988 D15 2.37647 -0.00065 0.00007 -0.00329 -0.00321 2.37325 D16 0.76081 -0.00651 -0.00132 0.00309 0.00177 0.76258 D17 -0.54050 0.00001 -0.00102 0.00113 0.00011 -0.54039 D18 1.47619 0.00074 -0.00119 0.00056 -0.00063 1.47556 D19 -2.66399 0.00021 -0.00139 0.00173 0.00034 -2.66365 D20 2.36316 -0.00018 -0.00035 0.00527 0.00492 2.36808 D21 -1.90334 0.00054 -0.00052 0.00470 0.00418 -1.89916 D22 0.23967 0.00001 -0.00072 0.00587 0.00515 0.24482 D23 -0.47203 -0.00008 0.00086 0.00096 0.00182 -0.47022 D24 2.88042 -0.00010 0.00078 0.00291 0.00369 2.88411 D25 2.87414 0.00007 0.00026 -0.00251 -0.00225 2.87188 D26 -0.05660 0.00006 0.00018 -0.00056 -0.00038 -0.05698 D27 0.22653 0.00006 -0.00082 -0.00398 -0.00480 0.22173 D28 -2.90014 0.00006 -0.00064 -0.00328 -0.00391 -2.90405 D29 -3.12584 -0.00007 -0.00023 -0.00020 -0.00043 -3.12627 D30 0.03068 -0.00007 -0.00005 0.00050 0.00045 0.03113 D31 -2.78073 -0.00018 -0.00035 0.00377 0.00342 -2.77731 D32 0.06131 -0.00002 -0.00025 0.00042 0.00016 0.06147 D33 0.54446 -0.00022 -0.00060 -0.00088 -0.00148 0.54298 D34 -2.89669 -0.00006 -0.00050 -0.00423 -0.00474 -2.90142 D35 -0.04358 -0.00002 0.00023 -0.00013 0.00010 -0.04349 D36 3.11704 0.00000 0.00003 0.00098 0.00101 3.11805 D37 2.93225 -0.00010 0.00040 0.00420 0.00460 2.93685 D38 -0.19031 -0.00007 0.00019 0.00532 0.00551 -0.18480 D39 0.11127 -0.00005 0.00034 -0.00098 -0.00064 0.11063 D40 -2.04911 0.00002 0.00044 -0.00177 -0.00133 -2.05044 D41 2.15656 -0.00004 0.00030 -0.00142 -0.00112 2.15544 D42 -2.82897 -0.00005 0.00009 -0.00608 -0.00599 -2.83496 D43 1.29384 0.00002 0.00019 -0.00688 -0.00669 1.28716 D44 -0.78368 -0.00004 0.00005 -0.00652 -0.00647 -0.79015 D45 0.71734 -0.00012 0.00141 -0.00467 -0.00326 0.71408 D46 -1.33118 -0.00093 0.00151 -0.00543 -0.00392 -1.33511 D47 2.83236 -0.00026 0.00167 -0.00506 -0.00339 2.82896 D48 -2.45735 0.00018 0.00032 0.00012 0.00043 -2.45692 D49 1.77731 -0.00063 0.00041 -0.00064 -0.00023 1.77708 D50 -0.34234 0.00004 0.00057 -0.00027 0.00030 -0.34204 D51 0.17205 0.00011 -0.00153 0.00545 0.00392 0.17597 D52 -3.12295 0.00038 -0.00084 0.00556 0.00472 -3.11822 D53 -2.94181 -0.00014 -0.00061 0.00145 0.00084 -2.94097 D54 0.04638 0.00013 0.00008 0.00156 0.00164 0.04802 D55 0.01679 -0.00025 0.00049 -0.00359 -0.00310 0.01370 D56 3.13931 -0.00031 0.00089 -0.00516 -0.00426 3.13505 D57 3.12865 0.00002 -0.00050 0.00073 0.00023 3.12888 D58 -0.03201 -0.00004 -0.00010 -0.00084 -0.00094 -0.03295 D59 2.90133 0.00030 0.00080 -0.00209 -0.00129 2.90004 D60 -0.04334 -0.00017 -0.00003 -0.00170 -0.00173 -0.04507 D61 -0.23004 0.00022 0.00003 0.00755 0.00757 -0.22246 D62 3.10848 -0.00024 -0.00081 0.00794 0.00713 3.11561 D63 0.02428 0.00015 -0.00002 0.00120 0.00118 0.02545 D64 -3.13613 0.00005 0.00085 -0.00024 0.00061 -3.13552 D65 -3.12663 0.00021 0.00068 -0.00759 -0.00692 -3.13355 D66 -0.00386 0.00011 0.00155 -0.00903 -0.00748 -0.01134 D67 -0.08758 0.00003 -0.00290 -0.01112 -0.01401 -0.10160 D68 2.02044 0.00007 -0.00254 -0.01110 -0.01364 2.00681 D69 -2.16846 -0.00000 -0.00284 -0.01053 -0.01338 -2.18184 D70 3.06531 -0.00005 -0.00375 -0.00046 -0.00421 3.06109 D71 -1.10985 -0.00001 -0.00339 -0.00045 -0.00384 -1.11369 D72 0.98443 -0.00008 -0.00370 0.00012 -0.00358 0.98085 D73 0.10084 0.00038 0.00241 -0.00357 -0.00116 0.09968 D74 2.11932 0.00032 0.00225 -0.00280 -0.00056 2.11876 D75 -2.03905 0.00026 0.00242 -0.00408 -0.00167 -2.04072 D76 -2.99754 0.00009 0.00178 0.00002 0.00180 -2.99574 D77 -0.97906 0.00003 0.00161 0.00079 0.00240 -0.97666 D78 1.14575 -0.00002 0.00178 -0.00049 0.00129 1.14704 D79 -3.11497 -0.00043 -0.00041 0.00429 0.00388 -3.11109 D80 -0.00284 -0.00015 -0.00074 0.00398 0.00324 0.00040 D81 -0.01105 -0.00020 0.00013 0.00115 0.00128 -0.00978 D82 3.10108 0.00008 -0.00020 0.00083 0.00064 3.10171 D83 -0.03345 0.00023 0.00048 -0.00222 -0.00173 -0.03519 D84 3.11248 0.00037 0.00053 -0.00344 -0.00291 3.10958 D85 -3.13959 -0.00004 -0.00005 0.00072 0.00067 -3.13892 D86 0.00635 0.00010 0.00000 -0.00051 -0.00051 0.00584 D87 0.01143 0.00023 -0.00021 -0.00134 -0.00155 0.00989 D88 -3.10028 -0.00006 0.00012 -0.00102 -0.00090 -3.10118 D89 3.07696 0.00034 0.00050 -0.00374 -0.00324 3.07372 D90 -0.03475 0.00005 0.00083 -0.00342 -0.00259 -0.03734 D91 -0.00720 -0.00016 0.00020 0.00099 0.00119 -0.00601 D92 3.12655 -0.00000 0.00015 0.00018 0.00033 3.12688 D93 -3.07592 -0.00031 -0.00048 0.00324 0.00276 -3.07316 D94 0.05783 -0.00015 -0.00053 0.00243 0.00190 0.05973 D95 0.11185 0.00003 -0.00059 0.00408 0.00350 0.11535 D96 2.20682 -0.00008 -0.00069 0.00467 0.00399 2.21081 D97 -1.97869 -0.00021 -0.00078 0.00495 0.00417 -1.97452 D98 -3.11741 0.00018 0.00023 0.00134 0.00157 -3.11584 D99 -1.02243 0.00007 0.00013 0.00193 0.00206 -1.02037 D100 1.07524 -0.00006 0.00003 0.00221 0.00224 1.07748 D101 1.13766 -0.00033 -0.00044 -0.00091 -0.00135 1.13631 D102 -1.93751 -0.00033 -0.00063 -0.00045 -0.00107 -1.93858 D103 -0.93952 0.00029 -0.00060 -0.00125 -0.00184 -0.94136 D104 2.26850 0.00029 -0.00078 -0.00078 -0.00157 2.26693 D105 -3.01662 0.00009 -0.00051 0.00033 -0.00018 -3.01681 D106 0.19139 0.00009 -0.00070 0.00079 0.00009 0.19149 D107 0.00771 0.00004 -0.00011 -0.00021 -0.00032 0.00739 D108 3.12803 0.00002 0.00011 -0.00144 -0.00133 3.12670 D109 -3.11721 0.00004 0.00008 0.00058 0.00067 -3.11655 D110 0.00311 0.00001 0.00031 -0.00065 -0.00034 0.00277 D111 3.09872 0.00008 0.00155 -0.00384 -0.00228 3.09644 D112 -1.08794 0.00009 0.00163 -0.00306 -0.00143 -1.08937 D113 1.04066 0.00005 0.00157 -0.00312 -0.00155 1.03911 D114 -1.04470 -0.00000 0.00157 -0.00354 -0.00197 -1.04668 D115 1.05182 0.00001 0.00164 -0.00276 -0.00112 1.05070 D116 -3.10276 -0.00004 0.00158 -0.00283 -0.00124 -3.10401 D117 1.05047 -0.00001 0.00147 -0.00396 -0.00249 1.04798 D118 -3.13620 0.00000 0.00154 -0.00318 -0.00164 -3.13783 D119 -1.00759 -0.00004 0.00148 -0.00324 -0.00176 -1.00935 D120 -3.05146 -0.00007 0.00153 -0.01074 -0.00921 -3.06067 D121 -0.98201 -0.00008 0.00137 -0.01044 -0.00907 -0.99108 D122 1.13433 -0.00007 0.00147 -0.01056 -0.00909 1.12524 D123 1.08226 0.00008 0.00172 -0.01137 -0.00965 1.07261 D124 -3.13147 0.00007 0.00156 -0.01107 -0.00951 -3.14098 D125 -1.01513 0.00008 0.00166 -0.01119 -0.00953 -1.02466 D126 -0.99244 0.00008 0.00181 -0.01075 -0.00894 -1.00137 D127 1.07702 0.00007 0.00165 -0.01045 -0.00880 1.06823 D128 -3.08982 0.00008 0.00175 -0.01057 -0.00882 -3.09864 D129 -3.01052 0.00006 0.00061 -0.00386 -0.00325 -3.01377 D130 -0.93354 0.00006 0.00064 -0.00428 -0.00364 -0.93718 D131 1.19795 0.00005 0.00064 -0.00399 -0.00335 1.19460 D132 -0.92876 -0.00001 0.00045 -0.00368 -0.00323 -0.93199 D133 1.14823 -0.00001 0.00048 -0.00410 -0.00362 1.14461 D134 -3.00346 -0.00002 0.00047 -0.00381 -0.00334 -3.00680 D135 1.19200 -0.00001 0.00035 -0.00352 -0.00317 1.18883 D136 -3.01420 0.00000 0.00038 -0.00394 -0.00356 -3.01776 D137 -0.88271 -0.00001 0.00037 -0.00365 -0.00327 -0.88598 D138 0.00461 -0.00006 0.00007 -0.00022 -0.00015 0.00446 D139 -3.11599 0.00005 -0.00090 0.00139 0.00048 -3.11551 D140 3.12492 -0.00013 0.00053 -0.00198 -0.00145 3.12347 D141 0.00431 -0.00002 -0.00045 -0.00037 -0.00082 0.00349 D142 -3.02644 -0.00002 -0.00291 0.00276 -0.00015 -3.02660 D143 -0.95922 -0.00000 -0.00279 0.00257 -0.00022 -0.95944 D144 1.17989 -0.00002 -0.00293 0.00234 -0.00059 1.17930 D145 1.15555 -0.00007 -0.00305 0.00321 0.00016 1.15571 D146 -3.06041 -0.00005 -0.00293 0.00302 0.00009 -3.06032 D147 -0.92130 -0.00006 -0.00307 0.00279 -0.00028 -0.92158 D148 -0.95410 -0.00000 -0.00287 0.00268 -0.00018 -0.95429 D149 1.11312 0.00002 -0.00274 0.00249 -0.00025 1.11287 D150 -3.03095 0.00001 -0.00288 0.00226 -0.00062 -3.03157 D151 3.12533 0.00000 -0.00299 0.00476 0.00178 3.12711 D152 -1.07479 0.00002 -0.00272 0.00508 0.00236 -1.07243 D153 1.04229 0.00005 -0.00272 0.00428 0.00156 1.04385 D154 -1.02423 -0.00007 -0.00308 0.00385 0.00077 -1.02346 D155 1.05884 -0.00005 -0.00281 0.00416 0.00135 1.06019 D156 -3.10726 -0.00003 -0.00281 0.00337 0.00055 -3.10671 D157 1.06303 -0.00003 -0.00302 0.00403 0.00100 1.06403 D158 -3.13709 -0.00001 -0.00275 0.00434 0.00159 -3.13551 D159 -1.02001 0.00001 -0.00276 0.00355 0.00079 -1.01923 D160 3.13097 -0.00005 -0.00380 0.00322 -0.00058 3.13039 D161 -1.06681 -0.00008 -0.00419 0.00316 -0.00103 -1.06785 D162 1.05237 -0.00008 -0.00394 0.00345 -0.00049 1.05188 D163 1.01521 0.00004 -0.00354 0.00421 0.00067 1.01589 D164 3.10062 0.00001 -0.00393 0.00415 0.00022 3.10083 D165 -1.06339 0.00000 -0.00368 0.00445 0.00076 -1.06263 D166 -1.08011 -0.00001 -0.00384 0.00350 -0.00034 -1.08045 D167 1.00529 -0.00004 -0.00423 0.00343 -0.00080 1.00449 D168 3.12447 -0.00004 -0.00399 0.00373 -0.00026 3.12422 D169 0.00054 0.00004 -0.00012 -0.00030 -0.00042 0.00012 D170 -3.13219 -0.00014 -0.00007 0.00062 0.00055 -3.13164 D171 -3.13613 0.00019 -0.00007 -0.00169 -0.00175 -3.13788 D172 0.01433 0.00001 -0.00001 -0.00077 -0.00078 0.01355 D173 3.12746 -0.00007 -0.00011 0.00060 0.00050 3.12795 D174 -1.08295 -0.00004 -0.00003 0.00035 0.00032 -1.08264 D175 1.05518 -0.00004 -0.00004 0.00033 0.00029 1.05546 D176 1.05740 -0.00002 -0.00006 0.00029 0.00023 1.05764 D177 3.13018 0.00001 0.00002 0.00003 0.00005 3.13023 D178 -1.01488 0.00001 0.00001 0.00001 0.00003 -1.01485 D179 -1.08788 0.00007 0.00004 0.00003 0.00006 -1.08782 D180 0.98489 0.00009 0.00012 -0.00023 -0.00012 0.98478 D181 3.12302 0.00009 0.00011 -0.00025 -0.00015 3.12288 D182 -3.12058 -0.00001 -0.00040 0.00188 0.00148 -3.11911 D183 -1.03620 -0.00001 -0.00044 0.00194 0.00150 -1.03470 D184 1.08585 -0.00001 -0.00044 0.00187 0.00143 1.08728 D185 -1.03602 -0.00005 -0.00043 0.00246 0.00203 -1.03400 D186 1.04836 -0.00006 -0.00047 0.00251 0.00205 1.05041 D187 -3.11278 -0.00006 -0.00047 0.00245 0.00198 -3.11080 D188 1.09913 0.00005 -0.00040 0.00205 0.00165 1.10079 D189 -3.09967 0.00005 -0.00043 0.00210 0.00168 -3.09799 D190 -0.97762 0.00004 -0.00043 0.00204 0.00160 -0.97601 D191 -3.11576 0.00005 -0.00083 0.00281 0.00198 -3.11378 D192 -1.03840 0.00003 -0.00082 0.00292 0.00210 -1.03630 D193 1.07374 0.00004 -0.00081 0.00252 0.00171 1.07545 D194 1.08499 -0.00008 -0.00096 0.00299 0.00203 1.08702 D195 -3.12083 -0.00010 -0.00095 0.00310 0.00215 -3.11868 D196 -1.00869 -0.00009 -0.00094 0.00270 0.00176 -1.00693 D197 -1.05230 -0.00001 -0.00087 0.00276 0.00188 -1.05041 D198 1.02507 -0.00003 -0.00086 0.00287 0.00200 1.02707 D199 3.13721 -0.00002 -0.00085 0.00246 0.00161 3.13882 D200 0.04500 -0.00001 -0.00026 0.00089 0.00064 0.04564 D201 -3.09125 -0.00001 -0.00023 0.00060 0.00037 -3.09088 D202 3.12484 -0.00001 -0.00008 0.00044 0.00036 3.12520 D203 -0.01142 -0.00000 -0.00005 0.00015 0.00010 -0.01131 D204 3.08731 0.00000 0.00024 -0.00065 -0.00041 3.08690 D205 -0.04862 0.00001 0.00031 -0.00103 -0.00072 -0.04935 D206 0.01124 0.00000 0.00006 -0.00020 -0.00014 0.01110 D207 -3.12470 0.00002 0.00012 -0.00058 -0.00046 -3.12515 D208 -3.14005 -0.00000 -0.00001 0.00016 0.00015 -3.13990 D209 0.00389 -0.00000 -0.00001 0.00015 0.00013 0.00403 D210 0.00691 0.00000 0.00002 -0.00013 -0.00011 0.00680 D211 -3.13233 0.00000 0.00002 -0.00015 -0.00013 -3.13246 D212 -3.14082 0.00001 0.00006 -0.00046 -0.00040 -3.14122 D213 0.00421 0.00001 0.00007 -0.00040 -0.00034 0.00388 D214 0.00312 0.00000 0.00006 -0.00047 -0.00042 0.00270 D215 -3.13503 0.00001 0.00006 -0.00041 -0.00035 -3.13539 D216 3.13482 -0.00001 -0.00006 0.00030 0.00023 3.13506 D217 -0.00436 -0.00001 -0.00005 0.00035 0.00030 -0.00406 D218 -0.00333 -0.00001 -0.00006 0.00036 0.00030 -0.00303 D219 3.14068 -0.00000 -0.00005 0.00041 0.00036 3.14104 D220 -0.00361 -0.00000 -0.00001 -0.00005 -0.00006 -0.00367 D221 3.13239 -0.00001 -0.00007 0.00033 0.00025 3.13265 D222 3.14039 0.00000 0.00000 0.00001 0.00001 3.14040 D223 -0.00679 -0.00001 -0.00006 0.00038 0.00032 -0.00647 Item Value Threshold Converged? Maximum Force 0.008792 0.000450 NO RMS Force 0.000806 0.000300 NO Maximum Displacement 0.039861 0.001800 NO RMS Displacement 0.009349 0.001200 NO Predicted change in Energy=-2.419217D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.767993 -0.653985 0.113543 2 16 0 -1.704471 0.595512 -1.533954 3 16 0 -4.450343 -0.314465 0.021416 4 16 0 -3.684762 0.960035 1.424244 5 16 0 -1.888016 0.073587 1.917886 6 7 0 1.744496 -0.282092 1.158879 7 7 0 0.799005 -1.672099 2.556192 8 7 0 1.618430 -0.639844 -1.326112 9 7 0 0.300134 -2.043074 -2.351082 10 7 0 1.370013 1.706969 -0.425131 11 7 0 0.099737 3.470082 -0.142654 12 5 0 2.136014 0.337517 -0.219904 13 6 0 0.628385 -1.052570 1.349033 14 6 0 2.568986 -0.365705 2.276005 15 1 0 3.504211 0.180386 2.343078 16 6 0 1.982201 -1.223317 3.148601 17 1 0 2.304292 -1.568477 4.124078 18 6 0 0.041478 -2.828028 3.140013 19 6 0 -0.940645 -3.404421 2.115426 20 1 0 -1.434058 -4.274580 2.576436 21 1 0 -1.708581 -2.681371 1.809269 22 1 0 -0.389421 -3.747316 1.224083 23 6 0 -0.671961 -2.383237 4.426115 24 1 0 -1.154311 -3.258760 4.888192 25 1 0 0.054287 -1.971969 5.146963 26 1 0 -1.435613 -1.623933 4.208786 27 6 0 1.061856 -3.937529 3.476624 28 1 0 0.506761 -4.837911 3.781384 29 1 0 1.673033 -4.182358 2.593193 30 1 0 1.726753 -3.658182 4.306853 31 6 0 0.403759 -1.252860 -1.246287 32 6 0 2.248753 -0.998616 -2.512041 33 1 0 3.226150 -0.614146 -2.785579 34 6 0 1.431525 -1.876283 -3.152184 35 1 0 1.559808 -2.406460 -4.089199 36 6 0 -0.812532 -2.958615 -2.751174 37 6 0 -1.884364 -3.058066 -1.659842 38 1 0 -2.600735 -3.833929 -1.973935 39 1 0 -1.447447 -3.358765 -0.696943 40 1 0 -2.428131 -2.113140 -1.529532 41 6 0 -1.448969 -2.424167 -4.045968 42 1 0 -2.259914 -3.102753 -4.354096 43 1 0 -1.867994 -1.421166 -3.869996 44 1 0 -0.714170 -2.372397 -4.865441 45 6 0 -0.211648 -4.359434 -2.978054 46 1 0 -1.018709 -5.052230 -3.262830 47 1 0 0.539097 -4.364239 -3.782320 48 1 0 0.257597 -4.727235 -2.050855 49 6 0 0.589063 2.362294 0.437776 50 1 0 0.366280 2.024419 1.444481 51 6 0 1.371466 2.417562 -1.611325 52 1 0 1.940638 2.073980 -2.471145 53 6 0 0.581628 3.517775 -1.442541 54 1 0 0.314235 4.318067 -2.123217 55 6 0 -0.877718 4.449981 0.431376 56 6 0 -1.145925 4.100059 1.897526 57 1 0 -1.853443 4.840336 2.298552 58 1 0 -1.598680 3.100178 1.991889 59 1 0 -0.222840 4.144412 2.497868 60 6 0 -0.261949 5.853456 0.322042 61 1 0 -0.960719 6.580674 0.761718 62 1 0 0.692437 5.904091 0.868843 63 1 0 -0.089350 6.138789 -0.727140 64 6 0 -2.180054 4.352212 -0.380757 65 1 0 -2.897096 5.088804 0.013932 66 1 0 -2.002613 4.578182 -1.444639 67 1 0 -2.610842 3.341946 -0.297516 68 6 0 3.741322 0.548018 -0.318355 69 6 0 4.575439 -0.592890 -0.311766 70 1 0 4.111017 -1.587119 -0.284182 71 6 0 5.969278 -0.488689 -0.333293 72 1 0 6.587381 -1.390505 -0.329099 73 6 0 6.573567 0.777714 -0.357481 74 1 0 7.662855 0.866681 -0.374747 75 6 0 5.772448 1.924119 -0.355066 76 1 0 6.234517 2.914971 -0.367611 77 6 0 4.373369 1.804986 -0.333521 78 1 0 3.769230 2.718351 -0.323499 79 16 0 -3.766624 0.482619 -1.744074 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0863301 0.0720759 0.0622911 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7412.3200596510 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187298 LenP2D= 359520. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.46D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 -0.000092 -0.000639 Ang= 0.07 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73240443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 4645 964. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3546. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3371 1917. Error on total polarization charges = 0.02437 SCF Done: E(RMN15L) = -4904.30955130 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187298 LenP2D= 359520. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000423594 0.000464698 -0.000666993 2 16 -0.002781806 -0.001088927 -0.000015816 3 16 -0.000492153 0.000164617 -0.002490665 4 16 0.001181773 0.000098892 0.000463291 5 16 -0.000773578 -0.000694792 0.001338713 6 7 -0.000135336 0.000222388 0.000154804 7 7 0.000206097 0.000099272 -0.000905717 8 7 0.000498260 0.000495363 0.000213682 9 7 -0.000021126 0.000068564 -0.000799282 10 7 -0.000308062 0.000214866 -0.000224354 11 7 0.000289490 -0.000105146 -0.000136743 12 5 0.000543384 -0.000296664 0.000037473 13 6 0.000197429 0.000485442 0.000389932 14 6 0.000206561 -0.000574714 -0.000280014 15 1 0.000103943 0.000270660 -0.000095183 16 6 -0.000078712 -0.000249257 0.000317650 17 1 -0.000164764 0.000236792 0.000135453 18 6 -0.000165488 -0.000052304 0.000358939 19 6 -0.000007028 0.000147361 0.000137177 20 1 -0.000029326 0.000038783 -0.000048894 21 1 0.000001121 -0.000175300 -0.000278410 22 1 0.000124088 -0.000192419 -0.000025287 23 6 0.000458716 0.000004257 -0.000268777 24 1 -0.000103465 0.000017680 0.000290225 25 1 -0.000102941 0.000012506 -0.000057044 26 1 -0.000180631 -0.000160228 -0.000120615 27 6 -0.000008162 -0.000275403 0.000137042 28 1 0.000014307 -0.000003724 0.000043698 29 1 0.000158136 0.000044626 -0.000025420 30 1 -0.000037683 0.000265709 0.000000747 31 6 0.000009695 -0.000447283 0.000571084 32 6 -0.000567433 0.000228821 0.000149054 33 1 0.000248001 0.000155364 -0.000173171 34 6 -0.000281566 -0.000014680 0.000283368 35 1 0.000152347 -0.000185395 -0.000074337 36 6 0.000108722 -0.000205661 0.000436567 37 6 0.000478188 -0.000009122 -0.000051590 38 1 -0.000080411 -0.000116101 0.000033598 39 1 -0.000197711 0.000282006 0.000263960 40 1 -0.000252559 0.000006865 -0.000268972 41 6 0.000088227 0.000217756 0.000224143 42 1 -0.000020963 -0.000106657 0.000136078 43 1 -0.000168630 -0.000171801 -0.000297271 44 1 0.000132803 0.000069191 -0.000030383 45 6 -0.000387034 -0.000236836 -0.000100454 46 1 -0.000001587 0.000068645 -0.000035680 47 1 0.000263113 -0.000020554 -0.000081171 48 1 0.000073715 0.000166119 0.000100461 49 6 0.000153840 0.000000281 -0.000151081 50 1 -0.000176066 0.000030561 0.000172697 51 6 -0.000010807 -0.000017984 0.000136249 52 1 0.000205521 0.000018452 -0.000042675 53 6 -0.000374108 0.000027183 0.000161065 54 1 0.000038485 -0.000132908 -0.000211893 55 6 -0.000134047 0.000012735 -0.000036654 56 6 0.000127236 -0.000046516 -0.000177159 57 1 -0.000010101 -0.000004577 -0.000045803 58 1 -0.000048960 0.000147123 0.000042987 59 1 -0.000016197 0.000220174 0.000089650 60 6 0.000013246 -0.000133732 0.000196268 61 1 -0.000148400 -0.000034528 -0.000101159 62 1 0.000018876 0.000183063 0.000009998 63 1 0.000104665 -0.000038746 -0.000128480 64 6 0.000029368 0.000183308 -0.000345520 65 1 -0.000062461 -0.000033202 -0.000009304 66 1 0.000090555 -0.000044895 -0.000173513 67 1 0.000001125 -0.000101213 0.000043407 68 6 -0.000169366 -0.000021594 -0.000126978 69 6 -0.000004410 0.000063890 -0.000281035 70 1 -0.000031743 -0.000138459 0.000246384 71 6 -0.000140604 -0.000050655 -0.000159039 72 1 0.000200614 0.000114184 0.000233874 73 6 -0.000181786 -0.000204947 0.000023338 74 1 0.000196140 0.000213731 -0.000053663 75 6 -0.000069571 -0.000192841 0.000231611 76 1 0.000007067 0.000158138 -0.000251762 77 6 0.000305767 0.000168628 0.000154780 78 1 -0.000219208 -0.000046273 -0.000220088 79 16 0.001691776 0.000537348 0.002108602 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781806 RMS 0.000400641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008302010 RMS 0.000790816 Search for a local minimum. Step number 39 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -3.95D-05 DEPred=-2.42D-05 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 6.02D-02 DXNew= 4.2426D-01 1.8050D-01 Trust test= 1.63D+00 RLast= 6.02D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 -1 1 1 0 1 ITU= -1 1 0 -1 1 -1 0 0 0 -1 1 -1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00262 0.00325 0.00335 0.00354 0.00409 Eigenvalues --- 0.00422 0.00429 0.00494 0.00535 0.00576 Eigenvalues --- 0.00644 0.00801 0.00900 0.01091 0.01237 Eigenvalues --- 0.01273 0.01350 0.01451 0.01506 0.01737 Eigenvalues --- 0.01837 0.01888 0.02013 0.02148 0.02204 Eigenvalues --- 0.02225 0.02247 0.02280 0.02291 0.02318 Eigenvalues --- 0.02332 0.02338 0.02479 0.02491 0.02521 Eigenvalues --- 0.02565 0.02590 0.02597 0.02624 0.02680 Eigenvalues --- 0.03309 0.03524 0.03742 0.04274 0.04570 Eigenvalues --- 0.04698 0.04816 0.05026 0.05351 0.05382 Eigenvalues --- 0.05434 0.05475 0.05505 0.05517 0.05539 Eigenvalues --- 0.05580 0.05590 0.05625 0.05648 0.05716 Eigenvalues --- 0.05753 0.05775 0.05812 0.05840 0.05859 Eigenvalues --- 0.05865 0.05876 0.05963 0.06045 0.06078 Eigenvalues --- 0.06141 0.06234 0.06438 0.06836 0.07190 Eigenvalues --- 0.07994 0.08580 0.09954 0.11536 0.12268 Eigenvalues --- 0.13664 0.13853 0.14646 0.15247 0.15399 Eigenvalues --- 0.15589 0.15594 0.15794 0.15820 0.15937 Eigenvalues --- 0.15956 0.15973 0.15983 0.15994 0.15994 Eigenvalues --- 0.15995 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16003 0.16005 Eigenvalues --- 0.16007 0.16009 0.16011 0.16020 0.16028 Eigenvalues --- 0.16043 0.16058 0.16069 0.16102 0.16147 Eigenvalues --- 0.16205 0.16290 0.16346 0.16497 0.16653 Eigenvalues --- 0.17015 0.17190 0.17707 0.18587 0.18734 Eigenvalues --- 0.19943 0.21315 0.22006 0.22020 0.22135 Eigenvalues --- 0.22776 0.22920 0.23070 0.23459 0.23555 Eigenvalues --- 0.23704 0.24262 0.24434 0.24757 0.25096 Eigenvalues --- 0.25873 0.26365 0.26503 0.27671 0.28014 Eigenvalues --- 0.29143 0.29154 0.29301 0.29582 0.29952 Eigenvalues --- 0.30005 0.30047 0.30184 0.30324 0.30661 Eigenvalues --- 0.31143 0.32205 0.32537 0.33204 0.33393 Eigenvalues --- 0.34951 0.38005 0.40666 0.41230 0.42198 Eigenvalues --- 0.42719 0.44345 0.44425 0.46582 0.46747 Eigenvalues --- 0.47307 0.48006 0.48405 0.49018 0.49330 Eigenvalues --- 0.49794 0.50904 0.51025 0.51143 0.51159 Eigenvalues --- 0.51278 0.51307 0.51325 0.51339 0.51341 Eigenvalues --- 0.51349 0.51360 0.51362 0.51381 0.51393 Eigenvalues --- 0.51398 0.51407 0.51432 0.51443 0.51453 Eigenvalues --- 0.51468 0.51499 0.51533 0.51551 0.51654 Eigenvalues --- 0.51677 0.51931 0.52108 0.53586 0.54111 Eigenvalues --- 0.55077 0.56180 0.56541 0.57286 0.57607 Eigenvalues --- 0.57612 0.57637 0.57650 0.57670 0.57694 Eigenvalues --- 0.57704 0.57735 0.57741 0.57815 0.57887 Eigenvalues --- 0.58608 0.67483 0.90138 1.12306 4.32131 Eigenvalues --- 14.32900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-5.46882327D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.04538 0.95428 -0.62454 -1.02195 0.64683 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00512405 RMS(Int)= 0.00000932 Iteration 2 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28950 -0.00129 -0.00015 0.00028 0.00013 4.28964 R2 4.24220 0.00000 -0.00149 -0.00098 -0.00247 4.23973 R3 3.60298 -0.00001 -0.00011 0.00003 -0.00008 3.60290 R4 3.57592 0.00004 0.00010 -0.00032 -0.00023 3.57570 R5 3.92289 -0.00122 0.00218 -0.00033 0.00185 3.92474 R6 3.86281 -0.00124 -0.00248 -0.00021 -0.00269 3.86012 R7 3.89933 0.00033 0.00206 0.00015 0.00220 3.90153 R8 2.95078 0.00076 -0.00046 0.00002 -0.00045 2.95034 R9 2.58796 0.00072 -0.00003 0.00021 0.00018 2.58814 R10 2.62852 -0.00018 0.00018 0.00001 0.00019 2.62871 R11 2.58427 -0.00084 0.00062 -0.00012 0.00050 2.58477 R12 2.64042 -0.00014 -0.00007 -0.00000 -0.00007 2.64035 R13 2.83514 0.00018 -0.00068 -0.00002 -0.00070 2.83444 R14 2.95597 -0.00002 0.00044 0.00003 0.00047 2.95645 R15 2.57557 0.00046 -0.00041 0.00008 -0.00034 2.57523 R16 2.62696 -0.00028 0.00036 0.00001 0.00037 2.62733 R17 2.57430 -0.00025 0.00013 -0.00011 0.00002 2.57431 R18 2.63861 -0.00021 0.00017 0.00010 0.00028 2.63889 R19 2.82596 0.00022 -0.00049 -0.00005 -0.00054 2.82541 R20 2.99047 0.00077 -0.00023 0.00019 -0.00005 2.99043 R21 2.52400 0.00033 0.00001 0.00002 0.00003 2.52403 R22 2.61302 0.00011 0.00005 0.00001 0.00006 2.61308 R23 2.53782 0.00067 -0.00011 0.00004 -0.00008 2.53774 R24 2.62134 -0.00035 0.00020 -0.00001 0.00019 2.62153 R25 2.83152 0.00026 -0.00005 -0.00001 -0.00006 2.83146 R26 3.06521 0.00002 -0.00001 -0.00004 -0.00005 3.06517 R27 2.05047 0.00030 -0.00015 0.00013 -0.00002 2.05045 R28 2.56421 0.00045 -0.00023 0.00002 -0.00021 2.56400 R29 2.04792 0.00031 -0.00013 0.00015 0.00002 2.04794 R30 2.89478 0.00016 0.00011 0.00008 0.00019 2.89497 R31 2.90360 -0.00010 0.00017 0.00005 0.00021 2.90381 R32 2.91868 0.00019 -0.00013 0.00014 0.00001 2.91868 R33 2.08141 -0.00004 0.00006 0.00002 0.00007 2.08149 R34 2.07548 0.00029 -0.00018 0.00006 -0.00012 2.07537 R35 2.08378 0.00015 -0.00028 0.00003 -0.00025 2.08352 R36 2.08103 0.00030 -0.00026 0.00004 -0.00022 2.08081 R37 2.08402 0.00004 0.00002 0.00007 0.00009 2.08411 R38 2.07607 0.00026 -0.00019 0.00002 -0.00017 2.07590 R39 2.08016 0.00004 0.00006 0.00007 0.00014 2.08030 R40 2.08207 0.00015 -0.00006 0.00005 -0.00001 2.08206 R41 2.07818 0.00027 -0.00030 0.00002 -0.00028 2.07791 R42 2.05098 0.00033 -0.00016 0.00014 -0.00002 2.05096 R43 2.56888 0.00025 -0.00015 -0.00001 -0.00016 2.56871 R44 2.04889 0.00022 -0.00007 0.00014 0.00007 2.04896 R45 2.89672 0.00003 0.00018 0.00008 0.00026 2.89698 R46 2.90746 -0.00002 0.00012 0.00007 0.00019 2.90765 R47 2.91216 -0.00013 0.00012 0.00007 0.00019 2.91235 R48 2.08197 0.00011 -0.00010 0.00004 -0.00005 2.08191 R49 2.07740 0.00042 -0.00025 0.00004 -0.00021 2.07719 R50 2.07487 0.00037 -0.00020 0.00008 -0.00012 2.07476 R51 2.08132 0.00016 -0.00009 0.00006 -0.00003 2.08129 R52 2.08090 0.00034 -0.00034 0.00010 -0.00024 2.08066 R53 2.08226 0.00014 0.00000 0.00000 0.00000 2.08226 R54 2.08077 -0.00008 0.00011 0.00003 0.00014 2.08091 R55 2.07912 0.00027 -0.00024 0.00011 -0.00012 2.07899 R56 2.08313 0.00017 -0.00021 0.00003 -0.00019 2.08294 R57 2.05037 0.00024 -0.00009 0.00014 0.00005 2.05042 R58 2.05390 0.00020 -0.00006 0.00013 0.00007 2.05397 R59 2.57918 -0.00002 -0.00012 0.00002 -0.00010 2.57909 R60 2.04866 0.00025 -0.00010 0.00014 0.00003 2.04870 R61 2.89318 0.00004 -0.00004 0.00003 -0.00001 2.89317 R62 2.90359 0.00001 0.00003 0.00003 0.00007 2.90365 R63 2.90625 0.00002 0.00001 0.00004 0.00005 2.90630 R64 2.07820 0.00003 0.00002 0.00005 0.00008 2.07827 R65 2.08184 -0.00002 -0.00014 0.00001 -0.00013 2.08171 R66 2.08253 0.00023 -0.00013 0.00004 -0.00009 2.08244 R67 2.07908 0.00018 -0.00011 0.00006 -0.00005 2.07903 R68 2.08077 0.00018 -0.00012 0.00004 -0.00008 2.08069 R69 2.08040 0.00016 -0.00010 0.00005 -0.00004 2.08036 R70 2.08084 0.00006 0.00001 0.00004 0.00004 2.08089 R71 2.08247 0.00018 -0.00009 0.00005 -0.00004 2.08243 R72 2.08140 0.00008 -0.00024 0.00006 -0.00018 2.08122 R73 2.67078 0.00001 -0.00004 -0.00002 -0.00006 2.67073 R74 2.65887 0.00010 -0.00008 0.00003 -0.00005 2.65882 R75 2.07435 0.00028 -0.00016 0.00011 -0.00005 2.07430 R76 2.64164 0.00008 -0.00003 -0.00001 -0.00003 2.64160 R77 2.06607 0.00033 -0.00016 0.00013 -0.00003 2.06604 R78 2.65204 0.00004 0.00001 0.00004 0.00005 2.65209 R79 2.06557 0.00029 -0.00015 0.00013 -0.00003 2.06554 R80 2.64294 0.00003 -0.00002 0.00001 -0.00001 2.64293 R81 2.06617 0.00030 -0.00015 0.00012 -0.00002 2.06614 R82 2.65376 -0.00004 0.00006 0.00001 0.00007 2.65383 R83 2.06950 0.00031 -0.00018 0.00013 -0.00004 2.06946 A1 1.77126 -0.00202 -0.00207 -0.00007 -0.00215 1.76912 A2 2.66280 0.00254 -0.00073 -0.00021 -0.00095 2.66185 A3 1.47878 0.00183 -0.00008 -0.00019 -0.00026 1.47851 A4 1.48301 0.00115 0.00031 0.00054 0.00084 1.48384 A5 1.51676 -0.00079 0.00059 -0.00013 0.00046 1.51722 A6 2.04133 -0.00551 -0.00227 0.00026 -0.00201 2.03931 A7 1.79512 0.00593 -0.00040 -0.00005 -0.00045 1.79467 A8 1.96209 -0.00002 -0.00090 -0.00058 -0.00148 1.96061 A9 2.15339 0.00019 0.00051 0.00014 0.00065 2.15404 A10 2.19493 0.00002 -0.00021 -0.00010 -0.00032 2.19461 A11 1.91532 -0.00026 0.00023 -0.00002 0.00021 1.91553 A12 1.91177 0.00032 -0.00008 0.00011 0.00002 1.91179 A13 2.25177 -0.00078 0.00062 -0.00021 0.00041 2.25217 A14 2.10604 0.00045 -0.00019 0.00017 -0.00002 2.10602 A15 2.13472 0.00030 0.00039 -0.00002 0.00036 2.13507 A16 2.23259 -0.00021 -0.00030 0.00013 -0.00017 2.23242 A17 1.91557 -0.00008 -0.00002 -0.00006 -0.00009 1.91549 A18 1.91174 0.00011 -0.00009 0.00001 -0.00010 1.91164 A19 2.25069 -0.00037 -0.00036 -0.00018 -0.00057 2.25013 A20 2.12060 0.00026 0.00041 0.00018 0.00056 2.12116 A21 2.24443 0.00148 0.00009 0.00010 0.00020 2.24463 A22 2.15971 -0.00125 -0.00008 -0.00005 -0.00013 2.15958 A23 1.87832 -0.00022 -0.00005 -0.00006 -0.00011 1.87821 A24 1.88262 0.00003 -0.00012 -0.00005 -0.00018 1.88244 A25 2.22884 0.00053 0.00018 0.00005 0.00023 2.22906 A26 2.16897 -0.00055 -0.00013 0.00000 -0.00013 2.16884 A27 1.86873 -0.00091 0.00041 -0.00011 0.00030 1.86903 A28 1.91403 0.00100 0.00011 -0.00035 -0.00024 1.91378 A29 1.93183 0.00031 -0.00025 0.00023 -0.00002 1.93181 A30 1.86380 0.00103 -0.00017 0.00050 0.00033 1.86413 A31 1.94511 0.00009 -0.00041 -0.00013 -0.00054 1.94457 A32 1.93786 -0.00145 0.00031 -0.00013 0.00018 1.93804 A33 1.97066 0.00063 -0.00075 -0.00027 -0.00102 1.96964 A34 2.43117 -0.00066 0.00063 0.00028 0.00091 2.43208 A35 1.85018 0.00008 -0.00025 -0.00006 -0.00031 1.84987 A36 2.12974 0.00003 -0.00008 0.00018 0.00010 2.12984 A37 1.87354 0.00005 -0.00013 0.00000 -0.00013 1.87341 A38 2.27977 -0.00008 0.00021 -0.00018 0.00002 2.27980 A39 1.87186 -0.00018 0.00024 -0.00002 0.00022 1.87209 A40 2.13060 0.00011 0.00007 0.00011 0.00018 2.13078 A41 2.28051 0.00007 -0.00033 -0.00008 -0.00041 2.28010 A42 1.93195 -0.00010 0.00011 -0.00025 -0.00014 1.93180 A43 1.91466 -0.00002 -0.00013 -0.00010 -0.00023 1.91443 A44 1.88042 0.00006 -0.00007 0.00003 -0.00004 1.88038 A45 1.95097 -0.00003 0.00052 0.00007 0.00059 1.95156 A46 1.87448 0.00005 -0.00035 0.00025 -0.00011 1.87438 A47 1.90952 0.00005 -0.00010 0.00001 -0.00009 1.90943 A48 1.88023 -0.00007 0.00022 0.00009 0.00031 1.88054 A49 1.96819 -0.00002 0.00042 -0.00020 0.00022 1.96841 A50 1.91471 0.00024 -0.00083 -0.00001 -0.00083 1.91387 A51 1.90027 0.00005 0.00012 0.00013 0.00024 1.90052 A52 1.89294 -0.00003 -0.00013 0.00012 -0.00002 1.89293 A53 1.90595 -0.00016 0.00020 -0.00011 0.00008 1.90604 A54 1.90122 0.00001 -0.00006 -0.00004 -0.00010 1.90112 A55 1.92762 0.00012 -0.00011 -0.00003 -0.00014 1.92748 A56 1.93611 0.00004 -0.00026 0.00005 -0.00021 1.93591 A57 1.88669 -0.00007 0.00024 0.00001 0.00025 1.88694 A58 1.90502 -0.00003 0.00001 -0.00002 -0.00001 1.90500 A59 1.90637 -0.00008 0.00020 0.00003 0.00022 1.90660 A60 1.89101 0.00004 -0.00012 0.00005 -0.00007 1.89094 A61 1.92981 0.00003 -0.00022 -0.00001 -0.00023 1.92958 A62 1.96221 0.00000 0.00021 -0.00021 -0.00001 1.96220 A63 1.89649 -0.00002 -0.00010 0.00004 -0.00006 1.89643 A64 1.87931 -0.00001 0.00006 0.00010 0.00016 1.87948 A65 1.90328 -0.00004 0.00016 0.00004 0.00021 1.90348 A66 2.03936 0.00073 -0.00131 -0.00013 -0.00144 2.03792 A67 2.37356 -0.00061 0.00115 0.00011 0.00125 2.37481 A68 1.85584 -0.00004 0.00010 0.00007 0.00017 1.85601 A69 2.13166 0.00005 -0.00013 0.00009 -0.00004 2.13163 A70 1.87106 0.00001 -0.00001 0.00006 0.00005 1.87111 A71 2.28024 -0.00006 0.00012 -0.00014 -0.00002 2.28022 A72 1.86928 -0.00001 -0.00002 -0.00004 -0.00005 1.86922 A73 2.13329 -0.00001 0.00010 0.00008 0.00018 2.13346 A74 2.28042 0.00001 -0.00011 -0.00003 -0.00014 2.28028 A75 1.94927 -0.00021 -0.00059 0.00001 -0.00058 1.94869 A76 1.89680 0.00013 0.00005 -0.00012 -0.00007 1.89673 A77 1.88156 0.00006 0.00028 -0.00017 0.00011 1.88167 A78 1.90969 0.00009 0.00039 -0.00002 0.00036 1.91005 A79 1.89493 0.00011 -0.00014 0.00006 -0.00008 1.89484 A80 1.93174 -0.00019 0.00001 0.00025 0.00026 1.93199 A81 1.87274 0.00009 0.00011 -0.00014 -0.00003 1.87271 A82 1.94276 0.00013 -0.00057 -0.00007 -0.00064 1.94212 A83 1.95514 -0.00005 -0.00002 0.00015 0.00012 1.95526 A84 1.89179 -0.00007 0.00022 -0.00003 0.00019 1.89199 A85 1.89428 -0.00004 0.00009 0.00007 0.00016 1.89445 A86 1.90528 -0.00007 0.00019 0.00001 0.00020 1.90549 A87 1.90286 -0.00012 0.00036 0.00022 0.00058 1.90343 A88 1.91700 0.00029 -0.00056 -0.00024 -0.00080 1.91619 A89 1.94587 -0.00012 -0.00017 0.00007 -0.00011 1.94576 A90 1.90257 -0.00007 0.00021 -0.00000 0.00021 1.90279 A91 1.88798 0.00007 0.00014 0.00003 0.00017 1.88815 A92 1.90690 -0.00005 0.00005 -0.00008 -0.00003 1.90687 A93 1.90098 -0.00002 -0.00021 0.00022 0.00001 1.90099 A94 1.95806 -0.00003 0.00018 -0.00026 -0.00007 1.95798 A95 1.92350 0.00012 -0.00013 -0.00023 -0.00035 1.92315 A96 1.88424 -0.00001 -0.00007 0.00015 0.00008 1.88432 A97 1.89612 -0.00002 0.00001 0.00015 0.00016 1.89628 A98 1.89963 -0.00005 0.00022 -0.00002 0.00019 1.89982 A99 1.91616 -0.00012 0.00012 0.00006 0.00018 1.91634 A100 2.17329 0.00007 -0.00006 -0.00001 -0.00007 2.17323 A101 2.19330 0.00006 -0.00004 -0.00003 -0.00007 2.19323 A102 2.11383 -0.00011 0.00004 0.00018 0.00021 2.11405 A103 1.88343 0.00025 -0.00000 0.00003 0.00002 1.88345 A104 2.28592 -0.00014 -0.00003 -0.00020 -0.00023 2.28569 A105 1.86419 0.00005 0.00006 0.00002 0.00008 1.86427 A106 2.12712 0.00000 -0.00007 0.00013 0.00006 2.12718 A107 2.29183 -0.00005 0.00001 -0.00015 -0.00013 2.29170 A108 1.90888 -0.00008 -0.00005 -0.00015 -0.00020 1.90868 A109 1.88458 0.00002 -0.00001 0.00002 0.00001 1.88459 A110 1.88445 0.00011 0.00019 0.00002 0.00021 1.88466 A111 1.92529 -0.00010 0.00017 -0.00001 0.00016 1.92545 A112 1.92072 0.00031 -0.00049 0.00005 -0.00044 1.92028 A113 1.93891 -0.00026 0.00021 0.00006 0.00027 1.93918 A114 1.88395 -0.00008 0.00010 0.00005 0.00014 1.88409 A115 1.94063 0.00019 -0.00041 -0.00007 -0.00048 1.94015 A116 1.94523 0.00007 -0.00012 -0.00008 -0.00020 1.94504 A117 1.89159 -0.00002 0.00003 -0.00004 -0.00001 1.89158 A118 1.88930 -0.00001 0.00015 0.00015 0.00030 1.88960 A119 1.91146 -0.00015 0.00027 0.00000 0.00027 1.91173 A120 1.89736 0.00001 -0.00005 -0.00007 -0.00012 1.89724 A121 1.93267 -0.00000 -0.00002 0.00000 -0.00002 1.93265 A122 1.94699 0.00006 -0.00012 -0.00007 -0.00018 1.94681 A123 1.89827 -0.00001 0.00005 0.00003 0.00008 1.89835 A124 1.88506 -0.00004 0.00009 0.00006 0.00015 1.88521 A125 1.90229 -0.00002 0.00006 0.00004 0.00010 1.90239 A126 1.89613 0.00001 -0.00023 0.00006 -0.00017 1.89596 A127 1.93952 -0.00006 -0.00001 -0.00013 -0.00014 1.93938 A128 1.92795 0.00012 -0.00005 -0.00017 -0.00022 1.92773 A129 1.88991 -0.00002 0.00014 0.00011 0.00025 1.89016 A130 1.90900 -0.00005 0.00025 0.00007 0.00031 1.90931 A131 1.90077 -0.00001 -0.00008 0.00007 -0.00001 1.90077 A132 2.07037 -0.00012 0.00023 -0.00002 0.00021 2.07058 A133 2.16659 0.00015 -0.00034 -0.00001 -0.00035 2.16625 A134 2.04441 -0.00003 0.00010 0.00003 0.00013 2.04453 A135 2.07325 -0.00004 0.00007 0.00005 0.00012 2.07338 A136 2.12731 0.00003 -0.00010 -0.00003 -0.00013 2.12718 A137 2.08261 0.00001 0.00003 -0.00003 0.00001 2.08262 A138 2.09689 0.00004 -0.00007 -0.00001 -0.00008 2.09682 A139 2.09079 -0.00004 0.00007 0.00002 0.00009 2.09087 A140 2.09550 0.00000 -0.00000 -0.00001 -0.00001 2.09549 A141 2.09766 -0.00000 -0.00003 -0.00000 -0.00004 2.09763 A142 2.08633 0.00001 -0.00001 0.00000 -0.00001 2.08632 A143 2.09919 -0.00001 0.00004 -0.00000 0.00004 2.09923 A144 2.09525 -0.00002 0.00007 0.00002 0.00009 2.09534 A145 2.09574 0.00001 -0.00004 -0.00002 -0.00006 2.09568 A146 2.09219 0.00001 -0.00003 -0.00000 -0.00003 2.09216 A147 2.12174 0.00001 -0.00001 -0.00000 -0.00002 2.12172 A148 2.09113 0.00000 -0.00002 -0.00005 -0.00007 2.09106 A149 2.07030 -0.00002 0.00003 0.00006 0.00009 2.07039 A150 3.25004 -0.00019 -0.00215 -0.00026 -0.00241 3.24763 A151 3.04016 0.00023 -0.00223 0.00040 -0.00182 3.03834 D1 -0.97950 -0.00228 -0.00976 -0.00082 -0.01058 -0.99007 D2 -2.74884 -0.00232 -0.00582 -0.00177 -0.00760 -2.75644 D3 2.26353 -0.00251 -0.00753 -0.00123 -0.00876 2.25477 D4 0.36786 -0.00830 0.00333 -0.00332 0.00000 0.36787 D5 3.03887 -0.00576 0.00220 -0.00340 -0.00119 3.03768 D6 -0.14757 -0.00106 -0.00176 0.00076 -0.00100 -0.14856 D7 2.67758 -0.00074 -0.00375 0.00049 -0.00326 2.67432 D8 -1.98586 0.00004 0.00257 -0.00006 0.00251 -1.98335 D9 0.83928 0.00035 0.00058 -0.00033 0.00025 0.83953 D10 1.11440 -0.00021 -0.00022 0.00019 -0.00003 1.11437 D11 -2.34364 0.00010 -0.00221 -0.00008 -0.00229 -2.34593 D12 1.70524 0.00238 -0.00318 -0.00098 -0.00415 1.70109 D13 -1.22481 0.00177 -0.00269 -0.00132 -0.00401 -1.22882 D14 -0.97988 0.00003 -0.00224 -0.00086 -0.00309 -0.98297 D15 2.37325 -0.00058 -0.00175 -0.00120 -0.00295 2.37031 D16 0.76258 -0.00606 0.00051 0.00378 0.00430 0.76687 D17 -0.54039 0.00010 -0.00032 -0.00008 -0.00041 -0.54080 D18 1.47556 0.00132 -0.00024 0.00027 0.00002 1.47558 D19 -2.66365 0.00038 0.00006 0.00002 0.00008 -2.66358 D20 2.36808 -0.00023 0.00279 0.00007 0.00285 2.37093 D21 -1.89916 0.00099 0.00287 0.00041 0.00328 -1.89588 D22 0.24482 0.00005 0.00317 0.00016 0.00333 0.24815 D23 -0.47022 -0.00011 0.00155 0.00017 0.00172 -0.46849 D24 2.88411 -0.00015 0.00269 0.00027 0.00297 2.88708 D25 2.87188 0.00015 -0.00106 0.00006 -0.00100 2.87088 D26 -0.05698 0.00011 0.00008 0.00017 0.00024 -0.05674 D27 0.22173 0.00013 -0.00308 -0.00030 -0.00337 0.21836 D28 -2.90405 0.00008 -0.00283 -0.00015 -0.00298 -2.90703 D29 -3.12627 -0.00012 -0.00028 -0.00015 -0.00043 -3.12670 D30 0.03113 -0.00016 -0.00004 -0.00001 -0.00004 0.03109 D31 -2.77731 -0.00040 0.00188 0.00003 0.00192 -2.77539 D32 0.06147 -0.00002 -0.00009 -0.00026 -0.00035 0.06112 D33 0.54298 -0.00037 -0.00032 -0.00046 -0.00078 0.54220 D34 -2.90142 0.00000 -0.00229 -0.00075 -0.00304 -2.90447 D35 -0.04349 -0.00007 0.00006 0.00026 0.00032 -0.04317 D36 3.11805 0.00002 0.00084 0.00001 0.00084 3.11889 D37 2.93685 -0.00024 0.00215 0.00065 0.00280 2.93965 D38 -0.18480 -0.00015 0.00292 0.00040 0.00332 -0.18147 D39 0.11063 -0.00005 -0.00019 0.00163 0.00145 0.11208 D40 -2.05044 0.00008 -0.00083 0.00178 0.00095 -2.04949 D41 2.15544 -0.00001 -0.00059 0.00181 0.00121 2.15665 D42 -2.83496 0.00001 -0.00262 0.00111 -0.00152 -2.83648 D43 1.28716 0.00014 -0.00327 0.00126 -0.00201 1.28514 D44 -0.79015 0.00004 -0.00303 0.00128 -0.00175 -0.79190 D45 0.71408 -0.00018 -0.00237 -0.00051 -0.00289 0.71119 D46 -1.33511 -0.00139 -0.00263 -0.00029 -0.00292 -1.33803 D47 2.82896 -0.00034 -0.00265 -0.00038 -0.00304 2.82593 D48 -2.45692 0.00020 0.00071 0.00159 0.00230 -2.45462 D49 1.77708 -0.00101 0.00046 0.00181 0.00226 1.77934 D50 -0.34204 0.00005 0.00043 0.00172 0.00215 -0.33989 D51 0.17597 0.00005 0.00336 0.00093 0.00429 0.18026 D52 -3.11822 0.00038 0.00319 0.00119 0.00438 -3.11384 D53 -2.94097 -0.00027 0.00078 -0.00083 -0.00006 -2.94103 D54 0.04802 0.00007 0.00061 -0.00057 0.00003 0.04806 D55 0.01370 -0.00028 -0.00201 -0.00182 -0.00383 0.00987 D56 3.13505 -0.00029 -0.00257 -0.00147 -0.00403 3.13102 D57 3.12888 0.00006 0.00077 0.00007 0.00084 3.12971 D58 -0.03295 0.00006 0.00021 0.00041 0.00063 -0.03232 D59 2.90004 0.00047 -0.00179 0.00082 -0.00096 2.89908 D60 -0.04507 -0.00016 -0.00120 0.00052 -0.00068 -0.04575 D61 -0.22246 0.00033 0.00477 0.00019 0.00496 -0.21751 D62 3.11561 -0.00031 0.00536 -0.00011 0.00524 3.12085 D63 0.02545 0.00020 0.00134 -0.00027 0.00107 0.02652 D64 -3.13552 0.00006 0.00002 -0.00002 0.00000 -3.13552 D65 -3.13355 0.00032 -0.00464 0.00029 -0.00435 -3.13790 D66 -0.01134 0.00018 -0.00595 0.00054 -0.00542 -0.01676 D67 -0.10160 0.00008 -0.00860 0.00116 -0.00744 -0.10904 D68 2.00681 0.00015 -0.00846 0.00106 -0.00740 1.99941 D69 -2.18184 0.00003 -0.00826 0.00119 -0.00707 -2.18891 D70 3.06109 -0.00007 -0.00135 0.00047 -0.00088 3.06021 D71 -1.11369 -0.00001 -0.00121 0.00037 -0.00085 -1.11453 D72 0.98085 -0.00013 -0.00101 0.00050 -0.00051 0.98034 D73 0.09968 0.00054 -0.00175 0.00145 -0.00030 0.09938 D74 2.11876 0.00052 -0.00130 0.00141 0.00011 2.11887 D75 -2.04072 0.00044 -0.00172 0.00149 -0.00023 -2.04095 D76 -2.99574 0.00003 -0.00033 0.00148 0.00115 -2.99459 D77 -0.97666 0.00001 0.00012 0.00144 0.00156 -0.97510 D78 1.14704 -0.00008 -0.00030 0.00152 0.00122 1.14826 D79 -3.11109 -0.00085 0.00101 -0.00017 0.00084 -3.11025 D80 0.00040 -0.00028 0.00185 0.00056 0.00240 0.00280 D81 -0.00978 -0.00043 -0.00023 -0.00020 -0.00043 -0.01020 D82 3.10171 0.00014 0.00061 0.00053 0.00114 3.10285 D83 -0.03519 0.00042 -0.00052 -0.00022 -0.00075 -0.03593 D84 3.10958 0.00069 -0.00110 -0.00034 -0.00144 3.10814 D85 -3.13892 -0.00005 0.00064 -0.00020 0.00044 -3.13849 D86 0.00584 0.00022 0.00006 -0.00032 -0.00025 0.00559 D87 0.00989 0.00048 0.00030 0.00063 0.00093 0.01082 D88 -3.10118 -0.00010 -0.00055 -0.00011 -0.00066 -3.10183 D89 3.07372 0.00064 -0.00078 0.00057 -0.00021 3.07351 D90 -0.03734 0.00006 -0.00163 -0.00017 -0.00180 -0.03914 D91 -0.00601 -0.00033 -0.00026 -0.00081 -0.00106 -0.00707 D92 3.12688 -0.00004 -0.00015 -0.00030 -0.00045 3.12643 D93 -3.07316 -0.00055 0.00077 -0.00075 0.00001 -3.07314 D94 0.05973 -0.00025 0.00087 -0.00024 0.00062 0.06036 D95 0.11535 -0.00001 0.00092 -0.00050 0.00042 0.11577 D96 2.21081 -0.00017 0.00109 -0.00058 0.00051 2.21132 D97 -1.97452 -0.00041 0.00143 -0.00049 0.00095 -1.97358 D98 -3.11584 0.00022 -0.00033 -0.00057 -0.00089 -3.11673 D99 -1.02037 0.00006 -0.00016 -0.00065 -0.00081 -1.02118 D100 1.07748 -0.00018 0.00019 -0.00055 -0.00037 1.07711 D101 1.13631 -0.00044 -0.00128 -0.00001 -0.00128 1.13503 D102 -1.93858 -0.00045 -0.00091 -0.00014 -0.00105 -1.93963 D103 -0.94136 0.00045 -0.00136 0.00007 -0.00130 -0.94265 D104 2.26693 0.00044 -0.00099 -0.00007 -0.00106 2.26587 D105 -3.01681 0.00005 -0.00109 -0.00039 -0.00148 -3.01829 D106 0.19149 0.00004 -0.00072 -0.00053 -0.00125 0.19024 D107 0.00739 0.00012 -0.00001 -0.00015 -0.00016 0.00723 D108 3.12670 0.00002 -0.00087 0.00013 -0.00074 3.12596 D109 -3.11655 0.00007 0.00027 0.00000 0.00027 -3.11627 D110 0.00277 -0.00002 -0.00059 0.00029 -0.00031 0.00246 D111 3.09644 0.00010 -0.00216 -0.00059 -0.00275 3.09368 D112 -1.08937 0.00010 -0.00162 -0.00049 -0.00211 -1.09148 D113 1.03911 0.00006 -0.00168 -0.00078 -0.00245 1.03665 D114 -1.04668 -0.00002 -0.00188 -0.00085 -0.00274 -1.04941 D115 1.05070 -0.00002 -0.00134 -0.00076 -0.00209 1.04861 D116 -3.10401 -0.00007 -0.00139 -0.00104 -0.00243 -3.10644 D117 1.04798 0.00006 -0.00193 -0.00063 -0.00256 1.04541 D118 -3.13783 0.00006 -0.00138 -0.00054 -0.00192 -3.13975 D119 -1.00935 0.00001 -0.00144 -0.00082 -0.00226 -1.01162 D120 -3.06067 -0.00004 -0.00698 -0.00045 -0.00743 -3.06810 D121 -0.99108 -0.00005 -0.00678 -0.00048 -0.00726 -0.99834 D122 1.12524 -0.00004 -0.00679 -0.00043 -0.00722 1.11802 D123 1.07261 0.00013 -0.00739 -0.00010 -0.00749 1.06512 D124 -3.14098 0.00012 -0.00719 -0.00013 -0.00733 3.13488 D125 -1.02466 0.00013 -0.00720 -0.00008 -0.00728 -1.03194 D126 -1.00137 0.00005 -0.00720 -0.00047 -0.00767 -1.00904 D127 1.06823 0.00005 -0.00700 -0.00050 -0.00750 1.06072 D128 -3.09864 0.00006 -0.00701 -0.00045 -0.00746 -3.10610 D129 -3.01377 0.00004 -0.00300 0.00041 -0.00259 -3.01636 D130 -0.93718 0.00006 -0.00332 0.00048 -0.00284 -0.94002 D131 1.19460 0.00003 -0.00312 0.00038 -0.00274 1.19186 D132 -0.93199 -0.00002 -0.00310 0.00026 -0.00284 -0.93483 D133 1.14461 0.00000 -0.00342 0.00033 -0.00309 1.14152 D134 -3.00680 -0.00003 -0.00322 0.00023 -0.00299 -3.00979 D135 1.18883 -0.00000 -0.00275 0.00051 -0.00224 1.18659 D136 -3.01776 0.00002 -0.00307 0.00058 -0.00249 -3.02025 D137 -0.88598 -0.00001 -0.00287 0.00048 -0.00239 -0.88838 D138 0.00446 -0.00015 -0.00093 -0.00008 -0.00102 0.00345 D139 -3.11551 0.00001 0.00053 -0.00036 0.00017 -3.11535 D140 3.12347 -0.00015 -0.00156 0.00031 -0.00125 3.12222 D141 0.00349 0.00000 -0.00009 0.00003 -0.00006 0.00343 D142 -3.02660 -0.00003 0.00232 -0.00093 0.00138 -3.02521 D143 -0.95944 0.00001 0.00233 -0.00109 0.00124 -0.95820 D144 1.17930 -0.00001 0.00215 -0.00102 0.00113 1.18043 D145 1.15571 -0.00012 0.00238 -0.00078 0.00160 1.15731 D146 -3.06032 -0.00007 0.00239 -0.00094 0.00146 -3.05886 D147 -0.92158 -0.00010 0.00221 -0.00086 0.00135 -0.92023 D148 -0.95429 -0.00001 0.00222 -0.00110 0.00112 -0.95317 D149 1.11287 0.00004 0.00223 -0.00126 0.00098 1.11385 D150 -3.03157 0.00001 0.00205 -0.00118 0.00087 -3.03071 D151 3.12711 0.00001 0.00180 0.00106 0.00286 3.12997 D152 -1.07243 0.00003 0.00195 0.00105 0.00299 -1.06944 D153 1.04385 0.00008 0.00151 0.00083 0.00234 1.04619 D154 -1.02346 -0.00011 0.00135 0.00098 0.00233 -1.02112 D155 1.06019 -0.00009 0.00149 0.00097 0.00246 1.06266 D156 -3.10671 -0.00004 0.00105 0.00076 0.00181 -3.10490 D157 1.06403 -0.00003 0.00142 0.00120 0.00262 1.06665 D158 -3.13551 -0.00002 0.00157 0.00118 0.00275 -3.13275 D159 -1.01923 0.00004 0.00113 0.00097 0.00210 -1.01713 D160 3.13039 -0.00008 0.00202 -0.00123 0.00078 3.13117 D161 -1.06785 -0.00012 0.00190 -0.00106 0.00084 -1.06701 D162 1.05188 -0.00012 0.00221 -0.00142 0.00079 1.05267 D163 1.01589 0.00007 0.00264 -0.00118 0.00146 1.01734 D164 3.10083 0.00003 0.00253 -0.00101 0.00151 3.10235 D165 -1.06263 0.00002 0.00283 -0.00137 0.00146 -1.06117 D166 -1.08045 0.00000 0.00225 -0.00134 0.00091 -1.07955 D167 1.00449 -0.00003 0.00213 -0.00117 0.00097 1.00546 D168 3.12422 -0.00004 0.00244 -0.00153 0.00091 3.12513 D169 0.00012 0.00007 0.00012 0.00069 0.00080 0.00092 D170 -3.13164 -0.00026 0.00000 0.00011 0.00011 -3.13153 D171 -3.13788 0.00037 -0.00054 0.00056 0.00002 -3.13786 D172 0.01355 0.00004 -0.00065 -0.00002 -0.00067 0.01288 D173 3.12795 -0.00014 0.00026 0.00003 0.00029 3.12824 D174 -1.08264 -0.00010 0.00012 -0.00003 0.00009 -1.08255 D175 1.05546 -0.00011 0.00008 -0.00013 -0.00005 1.05541 D176 1.05764 -0.00005 0.00020 0.00010 0.00030 1.05794 D177 3.13023 -0.00001 0.00006 0.00004 0.00010 3.13033 D178 -1.01485 -0.00002 0.00003 -0.00007 -0.00004 -1.01489 D179 -1.08782 0.00014 0.00016 -0.00001 0.00015 -1.08766 D180 0.98478 0.00018 0.00002 -0.00006 -0.00004 0.98473 D181 3.12288 0.00017 -0.00001 -0.00017 -0.00018 3.12270 D182 -3.11911 0.00004 0.00161 0.00010 0.00171 -3.11740 D183 -1.03470 0.00004 0.00162 0.00010 0.00172 -1.03298 D184 1.08728 0.00004 0.00160 0.00011 0.00171 1.08898 D185 -1.03400 -0.00011 0.00163 -0.00007 0.00156 -1.03243 D186 1.05041 -0.00011 0.00165 -0.00007 0.00158 1.05199 D187 -3.11080 -0.00010 0.00163 -0.00006 0.00157 -3.10923 D188 1.10079 0.00004 0.00127 0.00003 0.00129 1.10208 D189 -3.09799 0.00004 0.00128 0.00003 0.00131 -3.09668 D190 -0.97601 0.00004 0.00126 0.00004 0.00130 -0.97472 D191 -3.11378 0.00007 0.00254 -0.00092 0.00161 -3.11217 D192 -1.03630 0.00002 0.00255 -0.00083 0.00172 -1.03457 D193 1.07545 0.00005 0.00241 -0.00094 0.00147 1.07692 D194 1.08702 -0.00008 0.00277 -0.00079 0.00198 1.08901 D195 -3.11868 -0.00013 0.00279 -0.00069 0.00210 -3.11658 D196 -1.00693 -0.00010 0.00264 -0.00080 0.00184 -1.00509 D197 -1.05041 0.00001 0.00275 -0.00085 0.00190 -1.04851 D198 1.02707 -0.00004 0.00277 -0.00075 0.00202 1.02909 D199 3.13882 -0.00001 0.00263 -0.00087 0.00176 3.14058 D200 0.04564 -0.00002 0.00060 -0.00001 0.00059 0.04623 D201 -3.09088 -0.00002 0.00042 -0.00002 0.00039 -3.09049 D202 3.12520 -0.00001 0.00024 0.00012 0.00036 3.12556 D203 -0.01131 -0.00000 0.00006 0.00010 0.00016 -0.01116 D204 3.08690 0.00001 -0.00047 0.00003 -0.00044 3.08646 D205 -0.04935 0.00003 -0.00068 -0.00006 -0.00073 -0.05008 D206 0.01110 0.00000 -0.00011 -0.00010 -0.00021 0.01089 D207 -3.12515 0.00002 -0.00032 -0.00019 -0.00051 -3.12566 D208 -3.13990 -0.00000 0.00012 0.00004 0.00015 -3.13975 D209 0.00403 -0.00001 0.00010 -0.00002 0.00008 0.00411 D210 0.00680 0.00000 -0.00007 0.00002 -0.00005 0.00675 D211 -3.13246 -0.00000 -0.00008 -0.00003 -0.00012 -3.13258 D212 -3.14122 0.00001 -0.00025 -0.00009 -0.00034 -3.14156 D213 0.00388 0.00001 -0.00021 -0.00007 -0.00027 0.00360 D214 0.00270 0.00001 -0.00026 -0.00014 -0.00040 0.00230 D215 -3.13539 0.00001 -0.00022 -0.00012 -0.00034 -3.13573 D216 3.13506 -0.00001 0.00016 0.00009 0.00024 3.13530 D217 -0.00406 -0.00001 0.00015 0.00007 0.00022 -0.00384 D218 -0.00303 -0.00001 0.00020 0.00011 0.00030 -0.00272 D219 3.14104 -0.00001 0.00019 0.00009 0.00028 3.14132 D220 -0.00367 0.00000 0.00001 0.00002 0.00003 -0.00364 D221 3.13265 -0.00002 0.00021 0.00011 0.00032 3.13297 D222 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D223 -0.00647 -0.00002 0.00021 0.00009 0.00030 -0.00618 Item Value Threshold Converged? Maximum Force 0.008302 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.028640 0.001800 NO RMS Displacement 0.005128 0.001200 NO Predicted change in Energy=-2.143379D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.766570 -0.656120 0.115209 2 16 0 -1.703177 0.589064 -1.535575 3 16 0 -4.448799 -0.316741 0.022504 4 16 0 -3.681190 0.968427 1.412358 5 16 0 -1.885634 0.081571 1.914407 6 7 0 1.745167 -0.277867 1.157815 7 7 0 0.802574 -1.662898 2.562062 8 7 0 1.616862 -0.640799 -1.326604 9 7 0 0.303565 -2.053915 -2.344400 10 7 0 1.366184 1.707581 -0.428954 11 7 0 0.093145 3.469138 -0.148302 12 5 0 2.134141 0.339444 -0.222451 13 6 0 0.630316 -1.049394 1.351763 14 6 0 2.570365 -0.354921 2.275015 15 1 0 3.504861 0.192754 2.339088 16 6 0 1.985368 -1.209463 3.151641 17 1 0 2.309046 -1.549866 4.128275 18 6 0 0.045633 -2.814813 3.153577 19 6 0 -0.937485 -3.397317 2.133259 20 1 0 -1.428776 -4.266374 2.598683 21 1 0 -1.706871 -2.676886 1.824793 22 1 0 -0.386585 -3.743120 1.243005 23 6 0 -0.665934 -2.361799 4.437979 24 1 0 -1.154380 -3.232823 4.901873 25 1 0 0.062568 -1.953282 5.158189 26 1 0 -1.424377 -1.598255 4.217746 27 6 0 1.066201 -3.922426 3.495797 28 1 0 0.511253 -4.820014 3.809211 29 1 0 1.674278 -4.174589 2.612296 30 1 0 1.733765 -3.637094 4.321643 31 6 0 0.404843 -1.258195 -1.243334 32 6 0 2.247955 -1.002543 -2.511448 33 1 0 3.223991 -0.616051 -2.786956 34 6 0 1.433528 -1.885662 -3.147465 35 1 0 1.563444 -2.419430 -4.082257 36 6 0 -0.808691 -2.970674 -2.741765 37 6 0 -1.877178 -3.071309 -1.647073 38 1 0 -2.592809 -3.848965 -1.958307 39 1 0 -1.436221 -3.370281 -0.685607 40 1 0 -2.422413 -2.127432 -1.515812 41 6 0 -1.449147 -2.436654 -4.034869 42 1 0 -2.262032 -3.114235 -4.340016 43 1 0 -1.866000 -1.433124 -3.857540 44 1 0 -0.716980 -2.385978 -4.856765 45 6 0 -0.206713 -4.370898 -2.970115 46 1 0 -1.013589 -5.064489 -3.253764 47 1 0 0.542662 -4.374587 -3.775574 48 1 0 0.264328 -4.738144 -2.043724 49 6 0 0.585357 2.363482 0.433653 50 1 0 0.365795 2.028102 1.441928 51 6 0 1.364114 2.415347 -1.616871 52 1 0 1.932118 2.070829 -2.477137 53 6 0 0.572089 3.514136 -1.449480 54 1 0 0.301803 4.312080 -2.131796 55 6 0 -0.885328 4.448504 0.424821 56 6 0 -1.150386 4.101430 1.892215 57 1 0 -1.858985 4.840982 2.292781 58 1 0 -1.600836 3.100825 1.989109 59 1 0 -0.226314 4.149037 2.490700 60 6 0 -0.272542 5.852964 0.310975 61 1 0 -0.971354 6.579559 0.751548 62 1 0 0.683439 5.906366 0.854638 63 1 0 -0.103876 6.136519 -0.739303 64 6 0 -2.189133 4.345863 -0.384398 65 1 0 -2.906177 5.083289 0.008794 66 1 0 -2.013848 4.567589 -1.449508 67 1 0 -2.618256 3.335417 -0.296167 68 6 0 3.739069 0.551464 -0.323397 69 6 0 4.574719 -0.588267 -0.314166 70 1 0 4.111797 -1.583078 -0.283482 71 6 0 5.968366 -0.482063 -0.337163 72 1 0 6.587732 -1.382983 -0.330993 73 6 0 6.570878 0.785132 -0.365457 74 1 0 7.660020 0.875533 -0.383575 75 6 0 5.768151 1.930407 -0.365959 76 1 0 6.228720 2.921893 -0.381940 77 6 0 4.369228 1.809292 -0.342963 78 1 0 3.763686 2.721726 -0.335595 79 16 0 -3.764681 0.460448 -1.752572 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0863136 0.0720961 0.0623324 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7413.2334603217 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187315 LenP2D= 359541. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.46D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.001643 -0.000156 -0.000703 Ang= 0.21 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73181163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3867. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 4372 627. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 387. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3808 2673. Error on total polarization charges = 0.02437 SCF Done: E(RMN15L) = -4904.30957453 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187315 LenP2D= 359541. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000633656 0.000346740 -0.000708012 2 16 -0.003076732 -0.001502783 0.000124205 3 16 -0.000432019 -0.000059527 -0.002229796 4 16 0.001160835 0.000415245 0.000644962 5 16 -0.001076220 -0.000946951 0.001277893 6 7 -0.000172269 0.000297860 0.000259450 7 7 0.000300366 0.000092120 -0.001155523 8 7 0.000645033 0.000687698 0.000273292 9 7 -0.000047291 0.000084530 -0.001011940 10 7 -0.000273704 0.000119977 -0.000264596 11 7 0.000402170 -0.000292753 -0.000126387 12 5 0.000662046 -0.000410231 0.000066842 13 6 0.000083893 0.000749548 0.000421283 14 6 0.000272101 -0.000698970 -0.000357537 15 1 0.000106932 0.000269702 -0.000105176 16 6 -0.000134835 -0.000204106 0.000405682 17 1 -0.000189094 0.000218260 0.000127528 18 6 -0.000183041 -0.000068463 0.000475721 19 6 -0.000041785 0.000234465 0.000170313 20 1 -0.000041382 0.000049908 -0.000095457 21 1 -0.000001781 -0.000205749 -0.000334456 22 1 0.000168179 -0.000251107 -0.000016452 23 6 0.000594571 0.000005296 -0.000293212 24 1 -0.000141924 0.000035997 0.000358001 25 1 -0.000117908 -0.000031007 -0.000079492 26 1 -0.000230967 -0.000200685 -0.000158201 27 6 -0.000019383 -0.000433720 0.000194392 28 1 0.000030433 0.000024158 0.000014333 29 1 0.000164469 0.000065154 -0.000014640 30 1 -0.000045271 0.000330459 0.000021012 31 6 0.000004013 -0.000494512 0.000622830 32 6 -0.000659103 0.000271768 0.000085023 33 1 0.000248327 0.000148402 -0.000185721 34 6 -0.000295594 -0.000039826 0.000393884 35 1 0.000111277 -0.000195603 -0.000090951 36 6 0.000147368 -0.000284740 0.000557949 37 6 0.000659107 -0.000016586 -0.000060123 38 1 -0.000116037 -0.000130753 0.000029616 39 1 -0.000244960 0.000345206 0.000327986 40 1 -0.000322236 0.000005009 -0.000339482 41 6 0.000074955 0.000298380 0.000261757 42 1 -0.000022424 -0.000096986 0.000165941 43 1 -0.000187408 -0.000239020 -0.000351720 44 1 0.000154103 0.000089836 -0.000022065 45 6 -0.000494284 -0.000313696 -0.000162656 46 1 0.000005327 0.000113566 -0.000062417 47 1 0.000295279 -0.000030929 -0.000073022 48 1 0.000098955 0.000190650 0.000151809 49 6 0.000112008 0.000171828 -0.000117151 50 1 -0.000151259 -0.000005092 0.000149769 51 6 0.000010826 -0.000066448 0.000128122 52 1 0.000181495 0.000026939 -0.000017238 53 6 -0.000393242 0.000139614 0.000074033 54 1 0.000021688 -0.000124514 -0.000203343 55 6 -0.000203704 0.000023708 -0.000016804 56 6 0.000126746 -0.000065407 -0.000234949 57 1 0.000018633 0.000014938 -0.000045323 58 1 -0.000067608 0.000197878 0.000052000 59 1 -0.000050227 0.000255211 0.000108133 60 6 0.000022303 -0.000189491 0.000254910 61 1 -0.000153234 -0.000037580 -0.000122750 62 1 0.000018654 0.000206291 0.000005941 63 1 0.000120055 -0.000033275 -0.000153966 64 6 0.000110215 0.000245016 -0.000418872 65 1 -0.000049838 -0.000050399 0.000006358 66 1 0.000079121 -0.000057405 -0.000214592 67 1 0.000023586 -0.000120590 0.000023985 68 6 -0.000237279 -0.000010087 -0.000185719 69 6 0.000009405 0.000078761 -0.000307246 70 1 -0.000045604 -0.000144415 0.000258529 71 6 -0.000131218 -0.000041739 -0.000163524 72 1 0.000204533 0.000127475 0.000242374 73 6 -0.000197499 -0.000215595 0.000036149 74 1 0.000208519 0.000213565 -0.000060727 75 6 -0.000083895 -0.000217540 0.000239652 76 1 0.000011121 0.000169101 -0.000256237 77 6 0.000359755 0.000196291 0.000157856 78 1 -0.000232349 -0.000023180 -0.000225688 79 16 0.001902552 0.000994910 0.001873652 ------------------------------------------------------------------- Cartesian Forces: Max 0.003076732 RMS 0.000441309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007400837 RMS 0.000766327 Search for a local minimum. Step number 40 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -2.32D-05 DEPred=-2.14D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-02 DXNew= 4.2426D-01 1.2271D-01 Trust test= 1.08D+00 RLast= 4.09D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 -1 1 1 0 ITU= 1 -1 1 0 -1 1 -1 0 0 0 -1 1 -1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00269 0.00326 0.00335 0.00361 0.00403 Eigenvalues --- 0.00428 0.00434 0.00501 0.00544 0.00565 Eigenvalues --- 0.00609 0.00825 0.00879 0.01110 0.01245 Eigenvalues --- 0.01321 0.01373 0.01432 0.01503 0.01721 Eigenvalues --- 0.01830 0.01916 0.02019 0.02148 0.02205 Eigenvalues --- 0.02226 0.02247 0.02282 0.02292 0.02323 Eigenvalues --- 0.02337 0.02349 0.02479 0.02493 0.02521 Eigenvalues --- 0.02562 0.02589 0.02598 0.02623 0.02671 Eigenvalues --- 0.03318 0.03583 0.03667 0.04231 0.04575 Eigenvalues --- 0.04661 0.04802 0.05018 0.05346 0.05370 Eigenvalues --- 0.05419 0.05476 0.05510 0.05527 0.05544 Eigenvalues --- 0.05588 0.05593 0.05628 0.05637 0.05707 Eigenvalues --- 0.05762 0.05776 0.05812 0.05836 0.05852 Eigenvalues --- 0.05864 0.05878 0.05963 0.06015 0.06074 Eigenvalues --- 0.06142 0.06230 0.06423 0.06711 0.07201 Eigenvalues --- 0.07855 0.08538 0.10096 0.11512 0.12216 Eigenvalues --- 0.13763 0.13936 0.14610 0.15257 0.15393 Eigenvalues --- 0.15580 0.15611 0.15793 0.15833 0.15945 Eigenvalues --- 0.15961 0.15978 0.15983 0.15993 0.15996 Eigenvalues --- 0.15997 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16003 0.16006 Eigenvalues --- 0.16008 0.16009 0.16013 0.16021 0.16031 Eigenvalues --- 0.16038 0.16058 0.16068 0.16106 0.16149 Eigenvalues --- 0.16206 0.16295 0.16361 0.16502 0.16756 Eigenvalues --- 0.16986 0.17177 0.17745 0.18448 0.18831 Eigenvalues --- 0.19906 0.21270 0.22005 0.22021 0.22228 Eigenvalues --- 0.22766 0.22907 0.23082 0.23462 0.23555 Eigenvalues --- 0.23753 0.24126 0.24434 0.24881 0.25080 Eigenvalues --- 0.25870 0.26357 0.26635 0.27743 0.27946 Eigenvalues --- 0.29152 0.29170 0.29319 0.29663 0.29934 Eigenvalues --- 0.29975 0.30079 0.30175 0.30446 0.30469 Eigenvalues --- 0.31150 0.32232 0.32470 0.33225 0.33419 Eigenvalues --- 0.35112 0.38136 0.40749 0.41298 0.42212 Eigenvalues --- 0.42732 0.44342 0.44428 0.46589 0.46759 Eigenvalues --- 0.47297 0.48005 0.48403 0.49038 0.49329 Eigenvalues --- 0.49835 0.50914 0.51028 0.51127 0.51158 Eigenvalues --- 0.51277 0.51308 0.51326 0.51339 0.51340 Eigenvalues --- 0.51349 0.51357 0.51361 0.51384 0.51393 Eigenvalues --- 0.51402 0.51412 0.51432 0.51447 0.51452 Eigenvalues --- 0.51468 0.51498 0.51535 0.51553 0.51670 Eigenvalues --- 0.51681 0.51926 0.52052 0.53594 0.54126 Eigenvalues --- 0.55070 0.56178 0.56545 0.57278 0.57606 Eigenvalues --- 0.57612 0.57635 0.57653 0.57671 0.57694 Eigenvalues --- 0.57704 0.57735 0.57744 0.57816 0.57884 Eigenvalues --- 0.58594 0.67819 0.90699 1.14326 3.40437 Eigenvalues --- 13.24312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-6.02011099D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.85631 -0.73502 -1.18945 1.48011 -0.41196 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00416578 RMS(Int)= 0.00000760 Iteration 2 RMS(Cart)= 0.00001198 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28964 -0.00126 0.00023 0.00117 0.00139 4.29103 R2 4.23973 0.00024 -0.00181 -0.00140 -0.00320 4.23653 R3 3.60290 0.00004 -0.00006 0.00006 -0.00000 3.60290 R4 3.57570 0.00009 -0.00038 -0.00039 -0.00077 3.57492 R5 3.92474 -0.00172 0.00102 -0.00030 0.00073 3.92546 R6 3.86012 -0.00094 -0.00115 -0.00018 -0.00133 3.85879 R7 3.90153 0.00006 0.00103 0.00018 0.00122 3.90275 R8 2.95034 0.00095 -0.00011 -0.00009 -0.00020 2.95014 R9 2.58814 0.00076 0.00012 0.00014 0.00025 2.58839 R10 2.62871 -0.00025 0.00012 0.00003 0.00015 2.62885 R11 2.58477 -0.00107 0.00016 -0.00007 0.00009 2.58486 R12 2.64035 -0.00016 0.00005 -0.00008 -0.00004 2.64031 R13 2.83444 0.00030 -0.00025 -0.00017 -0.00041 2.83402 R14 2.95645 -0.00003 0.00020 -0.00004 0.00016 2.95661 R15 2.57523 0.00069 -0.00018 0.00007 -0.00011 2.57512 R16 2.62733 -0.00035 0.00017 0.00004 0.00021 2.62753 R17 2.57431 -0.00033 -0.00004 -0.00030 -0.00034 2.57397 R18 2.63889 -0.00030 0.00020 0.00001 0.00021 2.63909 R19 2.82541 0.00028 -0.00025 -0.00007 -0.00032 2.82510 R20 2.99043 0.00087 -0.00007 0.00011 0.00003 2.99046 R21 2.52403 0.00040 0.00001 -0.00008 -0.00007 2.52396 R22 2.61308 0.00013 -0.00001 0.00002 0.00002 2.61309 R23 2.53774 0.00087 -0.00008 -0.00005 -0.00013 2.53762 R24 2.62153 -0.00047 0.00008 -0.00001 0.00007 2.62161 R25 2.83146 0.00027 -0.00008 -0.00013 -0.00021 2.83125 R26 3.06517 0.00007 -0.00004 0.00010 0.00005 3.06522 R27 2.05045 0.00030 -0.00002 0.00010 0.00008 2.05053 R28 2.56400 0.00057 -0.00014 0.00003 -0.00011 2.56389 R29 2.04794 0.00030 0.00000 0.00014 0.00014 2.04808 R30 2.89497 0.00014 0.00001 0.00018 0.00020 2.89517 R31 2.90381 -0.00015 0.00015 -0.00008 0.00007 2.90389 R32 2.91868 0.00021 -0.00000 0.00007 0.00006 2.91874 R33 2.08149 -0.00009 -0.00000 -0.00002 -0.00002 2.08147 R34 2.07537 0.00035 -0.00008 0.00000 -0.00008 2.07529 R35 2.08352 0.00021 -0.00004 0.00008 0.00004 2.08356 R36 2.08081 0.00036 -0.00011 0.00005 -0.00007 2.08074 R37 2.08411 0.00000 0.00002 0.00005 0.00007 2.08418 R38 2.07590 0.00033 -0.00007 0.00000 -0.00007 2.07583 R39 2.08030 -0.00000 0.00004 0.00004 0.00008 2.08038 R40 2.08206 0.00016 -0.00003 0.00004 0.00001 2.08207 R41 2.07791 0.00033 -0.00013 0.00002 -0.00011 2.07779 R42 2.05096 0.00034 -0.00002 0.00012 0.00010 2.05107 R43 2.56871 0.00031 -0.00011 0.00007 -0.00004 2.56868 R44 2.04896 0.00018 0.00003 0.00013 0.00016 2.04912 R45 2.89698 -0.00001 0.00015 0.00024 0.00039 2.89737 R46 2.90765 -0.00007 0.00017 -0.00005 0.00012 2.90777 R47 2.91235 -0.00018 0.00001 0.00002 0.00003 2.91238 R48 2.08191 0.00012 -0.00002 0.00003 0.00001 2.08192 R49 2.07719 0.00052 -0.00015 0.00005 -0.00011 2.07708 R50 2.07476 0.00046 -0.00009 0.00006 -0.00003 2.07472 R51 2.08129 0.00017 -0.00004 0.00002 -0.00002 2.08127 R52 2.08066 0.00040 -0.00003 0.00018 0.00015 2.08081 R53 2.08226 0.00016 -0.00008 -0.00004 -0.00012 2.08214 R54 2.08091 -0.00013 0.00004 0.00001 0.00005 2.08096 R55 2.07899 0.00030 -0.00004 0.00013 0.00009 2.07908 R56 2.08294 0.00022 -0.00002 0.00004 0.00002 2.08297 R57 2.05042 0.00020 0.00001 0.00013 0.00014 2.05056 R58 2.05397 0.00018 0.00002 0.00010 0.00012 2.05409 R59 2.57909 -0.00013 -0.00006 0.00007 0.00001 2.57910 R60 2.04870 0.00024 0.00000 0.00011 0.00011 2.04881 R61 2.89317 0.00007 0.00000 0.00002 0.00002 2.89319 R62 2.90365 -0.00001 0.00002 0.00002 0.00004 2.90369 R63 2.90630 0.00000 0.00001 -0.00004 -0.00003 2.90627 R64 2.07827 0.00000 0.00002 0.00002 0.00004 2.07831 R65 2.08171 -0.00004 -0.00010 0.00003 -0.00008 2.08163 R66 2.08244 0.00026 -0.00006 0.00002 -0.00004 2.08240 R67 2.07903 0.00019 -0.00004 0.00006 0.00001 2.07904 R68 2.08069 0.00021 -0.00006 0.00002 -0.00004 2.08065 R69 2.08036 0.00019 -0.00003 0.00004 0.00000 2.08036 R70 2.08089 0.00005 0.00001 -0.00001 -0.00000 2.08089 R71 2.08243 0.00020 -0.00002 0.00000 -0.00002 2.08241 R72 2.08122 0.00007 -0.00011 0.00011 -0.00000 2.08121 R73 2.67073 0.00002 -0.00004 -0.00001 -0.00005 2.67068 R74 2.65882 0.00013 -0.00002 0.00005 0.00003 2.65885 R75 2.07430 0.00030 -0.00005 0.00008 0.00004 2.07434 R76 2.64160 0.00009 -0.00004 0.00002 -0.00002 2.64159 R77 2.06604 0.00034 -0.00003 0.00011 0.00008 2.06612 R78 2.65209 0.00002 0.00001 0.00001 0.00003 2.65212 R79 2.06554 0.00030 -0.00003 0.00010 0.00007 2.06561 R80 2.64293 0.00003 -0.00002 0.00000 -0.00001 2.64292 R81 2.06614 0.00030 -0.00003 0.00010 0.00007 2.06621 R82 2.65383 -0.00006 0.00002 0.00000 0.00003 2.65385 R83 2.06946 0.00032 -0.00004 0.00009 0.00005 2.06951 A1 1.76912 -0.00182 -0.00012 0.00018 0.00007 1.76918 A2 2.66185 0.00236 -0.00134 -0.00068 -0.00201 2.65983 A3 1.47851 0.00204 -0.00061 -0.00052 -0.00114 1.47737 A4 1.48384 0.00121 0.00122 0.00138 0.00261 1.48646 A5 1.51722 -0.00106 -0.00028 -0.00003 -0.00031 1.51691 A6 2.03931 -0.00499 -0.00017 0.00015 -0.00002 2.03929 A7 1.79467 0.00577 -0.00028 0.00019 -0.00010 1.79458 A8 1.96061 0.00035 -0.00101 0.00002 -0.00100 1.95962 A9 2.15404 0.00018 0.00027 0.00029 0.00056 2.15461 A10 2.19461 0.00005 -0.00031 -0.00038 -0.00068 2.19393 A11 1.91553 -0.00030 0.00005 -0.00002 0.00003 1.91556 A12 1.91179 0.00038 0.00001 0.00015 0.00017 1.91196 A13 2.25217 -0.00103 0.00015 -0.00017 -0.00002 2.25216 A14 2.10602 0.00064 0.00002 -0.00012 -0.00010 2.10592 A15 2.13507 0.00038 0.00006 0.00005 0.00011 2.13518 A16 2.23242 -0.00026 0.00007 0.00010 0.00017 2.23259 A17 1.91549 -0.00011 -0.00006 -0.00016 -0.00023 1.91526 A18 1.91164 0.00017 -0.00006 0.00001 -0.00004 1.91160 A19 2.25013 -0.00049 -0.00017 -0.00037 -0.00053 2.24960 A20 2.12116 0.00032 0.00015 0.00036 0.00053 2.12168 A21 2.24463 0.00199 -0.00011 -0.00020 -0.00031 2.24432 A22 2.15958 -0.00173 0.00011 0.00016 0.00028 2.15986 A23 1.87821 -0.00024 -0.00004 -0.00001 -0.00005 1.87816 A24 1.88244 0.00009 -0.00004 -0.00000 -0.00005 1.88240 A25 2.22906 0.00074 0.00009 -0.00009 0.00001 2.22907 A26 2.16884 -0.00081 -0.00013 0.00016 0.00003 2.16887 A27 1.86903 -0.00112 0.00012 0.00013 0.00025 1.86928 A28 1.91378 0.00143 -0.00009 -0.00063 -0.00072 1.91307 A29 1.93181 0.00028 0.00004 -0.00010 -0.00006 1.93175 A30 1.86413 0.00107 0.00018 0.00055 0.00073 1.86485 A31 1.94457 0.00024 -0.00042 0.00004 -0.00038 1.94419 A32 1.93804 -0.00182 0.00017 0.00002 0.00019 1.93824 A33 1.96964 0.00099 -0.00054 -0.00008 -0.00062 1.96902 A34 2.43208 -0.00105 0.00052 0.00021 0.00074 2.43282 A35 1.84987 0.00012 -0.00013 -0.00008 -0.00021 1.84965 A36 2.12984 0.00002 0.00004 0.00006 0.00011 2.12994 A37 1.87341 0.00006 -0.00003 0.00004 0.00001 1.87342 A38 2.27980 -0.00008 -0.00002 -0.00011 -0.00012 2.27967 A39 1.87209 -0.00026 0.00008 -0.00008 -0.00000 1.87208 A40 2.13078 0.00013 0.00007 0.00005 0.00011 2.13089 A41 2.28010 0.00012 -0.00014 0.00003 -0.00012 2.27998 A42 1.93180 -0.00013 -0.00017 -0.00017 -0.00034 1.93147 A43 1.91443 -0.00004 -0.00015 -0.00013 -0.00028 1.91415 A44 1.88038 0.00012 0.00010 -0.00031 -0.00021 1.88017 A45 1.95156 -0.00005 0.00015 0.00021 0.00036 1.95192 A46 1.87438 0.00004 0.00004 0.00032 0.00036 1.87474 A47 1.90943 0.00006 0.00004 0.00007 0.00010 1.90953 A48 1.88054 -0.00009 0.00018 0.00013 0.00031 1.88085 A49 1.96841 -0.00004 -0.00013 -0.00012 -0.00025 1.96816 A50 1.91387 0.00032 -0.00023 0.00009 -0.00014 1.91373 A51 1.90052 0.00005 0.00013 0.00008 0.00021 1.90073 A52 1.89293 -0.00005 0.00008 0.00007 0.00014 1.89307 A53 1.90604 -0.00019 -0.00000 -0.00024 -0.00025 1.90579 A54 1.90112 0.00004 0.00003 -0.00002 0.00001 1.90113 A55 1.92748 0.00014 -0.00007 -0.00004 -0.00011 1.92736 A56 1.93591 0.00005 -0.00010 0.00007 -0.00004 1.93587 A57 1.88694 -0.00009 0.00012 -0.00002 0.00011 1.88705 A58 1.90500 -0.00004 -0.00004 -0.00004 -0.00008 1.90492 A59 1.90660 -0.00010 0.00007 0.00005 0.00012 1.90671 A60 1.89094 0.00005 0.00002 0.00005 0.00007 1.89101 A61 1.92958 0.00005 -0.00007 -0.00005 -0.00012 1.92947 A62 1.96220 0.00002 -0.00014 -0.00018 -0.00032 1.96188 A63 1.89643 -0.00003 0.00001 0.00004 0.00005 1.89648 A64 1.87948 -0.00003 0.00010 0.00012 0.00021 1.87969 A65 1.90348 -0.00007 0.00009 0.00003 0.00012 1.90361 A66 2.03792 0.00102 -0.00033 0.00015 -0.00017 2.03775 A67 2.37481 -0.00084 0.00021 -0.00050 -0.00028 2.37453 A68 1.85601 -0.00008 0.00013 0.00014 0.00027 1.85628 A69 2.13163 0.00005 -0.00003 0.00006 0.00003 2.13166 A70 1.87111 0.00002 0.00006 0.00004 0.00010 1.87121 A71 2.28022 -0.00007 -0.00003 -0.00009 -0.00012 2.28011 A72 1.86922 -0.00000 -0.00005 -0.00006 -0.00012 1.86911 A73 2.13346 -0.00003 0.00010 -0.00004 0.00006 2.13352 A74 2.28028 0.00003 -0.00006 0.00009 0.00003 2.28031 A75 1.94869 -0.00026 0.00005 0.00019 0.00024 1.94893 A76 1.89673 0.00015 -0.00010 -0.00037 -0.00047 1.89626 A77 1.88167 0.00010 -0.00022 -0.00011 -0.00033 1.88134 A78 1.91005 0.00012 -0.00026 -0.00036 -0.00062 1.90944 A79 1.89484 0.00013 0.00001 0.00031 0.00032 1.89517 A80 1.93199 -0.00025 0.00053 0.00036 0.00089 1.93288 A81 1.87271 0.00013 -0.00025 -0.00014 -0.00040 1.87231 A82 1.94212 0.00017 -0.00005 0.00028 0.00023 1.94235 A83 1.95526 -0.00007 0.00014 0.00002 0.00016 1.95542 A84 1.89199 -0.00010 -0.00000 -0.00013 -0.00013 1.89186 A85 1.89445 -0.00006 0.00015 0.00001 0.00016 1.89460 A86 1.90549 -0.00008 0.00002 -0.00005 -0.00003 1.90545 A87 1.90343 -0.00018 0.00034 -0.00005 0.00029 1.90372 A88 1.91619 0.00041 -0.00066 -0.00014 -0.00080 1.91539 A89 1.94576 -0.00016 0.00030 0.00030 0.00060 1.94636 A90 1.90279 -0.00009 0.00001 -0.00017 -0.00016 1.90263 A91 1.88815 0.00010 0.00004 0.00005 0.00009 1.88824 A92 1.90687 -0.00007 -0.00002 0.00001 -0.00001 1.90686 A93 1.90099 -0.00003 0.00024 0.00036 0.00060 1.90159 A94 1.95798 -0.00002 -0.00019 -0.00037 -0.00056 1.95742 A95 1.92315 0.00018 -0.00042 -0.00031 -0.00073 1.92242 A96 1.88432 -0.00002 0.00027 0.00018 0.00045 1.88476 A97 1.89628 -0.00004 0.00011 0.00016 0.00027 1.89656 A98 1.89982 -0.00009 0.00000 0.00001 0.00002 1.89984 A99 1.91634 -0.00023 0.00006 0.00005 0.00011 1.91645 A100 2.17323 0.00013 -0.00002 -0.00010 -0.00013 2.17310 A101 2.19323 0.00012 -0.00002 0.00006 0.00005 2.19327 A102 2.11405 -0.00018 0.00013 0.00010 0.00024 2.11428 A103 1.88345 0.00033 0.00003 -0.00003 0.00000 1.88345 A104 2.28569 -0.00016 -0.00016 -0.00008 -0.00024 2.28545 A105 1.86427 0.00004 -0.00000 -0.00002 -0.00002 1.86425 A106 2.12718 -0.00001 0.00004 0.00008 0.00013 2.12731 A107 2.29170 -0.00003 -0.00004 -0.00007 -0.00011 2.29159 A108 1.90868 -0.00005 -0.00003 -0.00021 -0.00024 1.90844 A109 1.88459 0.00003 -0.00002 0.00014 0.00012 1.88471 A110 1.88466 0.00007 -0.00009 -0.00009 -0.00018 1.88448 A111 1.92545 -0.00015 0.00009 -0.00001 0.00008 1.92553 A112 1.92028 0.00041 -0.00017 0.00013 -0.00003 1.92024 A113 1.93918 -0.00031 0.00021 0.00004 0.00024 1.93942 A114 1.88409 -0.00011 0.00007 0.00007 0.00014 1.88424 A115 1.94015 0.00026 -0.00023 -0.00000 -0.00023 1.93992 A116 1.94504 0.00011 -0.00010 -0.00005 -0.00015 1.94488 A117 1.89158 -0.00003 -0.00005 -0.00005 -0.00010 1.89148 A118 1.88960 -0.00004 0.00019 0.00009 0.00028 1.88988 A119 1.91173 -0.00020 0.00014 -0.00005 0.00008 1.91181 A120 1.89724 0.00003 -0.00008 -0.00002 -0.00009 1.89715 A121 1.93265 -0.00000 0.00004 -0.00004 0.00000 1.93265 A122 1.94681 0.00008 -0.00010 -0.00007 -0.00016 1.94665 A123 1.89835 -0.00002 0.00004 0.00000 0.00005 1.89840 A124 1.88521 -0.00006 0.00006 0.00006 0.00012 1.88533 A125 1.90239 -0.00004 0.00003 0.00006 0.00009 1.90249 A126 1.89596 0.00003 -0.00003 0.00011 0.00008 1.89604 A127 1.93938 -0.00005 -0.00017 -0.00003 -0.00019 1.93918 A128 1.92773 0.00015 -0.00022 -0.00027 -0.00049 1.92724 A129 1.89016 -0.00004 0.00016 0.00002 0.00018 1.89034 A130 1.90931 -0.00007 0.00019 0.00005 0.00024 1.90955 A131 1.90077 -0.00002 0.00008 0.00012 0.00020 1.90096 A132 2.07058 -0.00017 0.00003 -0.00011 -0.00007 2.07050 A133 2.16625 0.00024 -0.00009 0.00010 0.00000 2.16625 A134 2.04453 -0.00007 0.00005 -0.00003 0.00003 2.04456 A135 2.07338 -0.00006 0.00007 -0.00000 0.00007 2.07345 A136 2.12718 0.00006 -0.00005 0.00001 -0.00004 2.12714 A137 2.08262 0.00000 -0.00002 -0.00001 -0.00003 2.08259 A138 2.09682 0.00005 -0.00003 0.00002 -0.00001 2.09681 A139 2.09087 -0.00005 0.00004 0.00000 0.00004 2.09091 A140 2.09549 0.00000 -0.00001 -0.00002 -0.00003 2.09546 A141 2.09763 -0.00000 -0.00001 -0.00001 -0.00002 2.09761 A142 2.08632 0.00002 -0.00000 -0.00000 -0.00000 2.08632 A143 2.09923 -0.00001 0.00002 0.00001 0.00002 2.09925 A144 2.09534 -0.00004 0.00004 -0.00000 0.00004 2.09537 A145 2.09568 0.00002 -0.00002 -0.00001 -0.00003 2.09565 A146 2.09216 0.00001 -0.00002 0.00001 -0.00001 2.09215 A147 2.12172 0.00002 -0.00002 0.00002 0.00000 2.12172 A148 2.09106 0.00002 -0.00004 0.00000 -0.00004 2.09102 A149 2.07039 -0.00004 0.00006 -0.00002 0.00004 2.07043 A150 3.24763 0.00022 -0.00073 -0.00034 -0.00107 3.24656 A151 3.03834 0.00060 0.00077 0.00240 0.00317 3.04151 D1 -0.99007 -0.00184 -0.00241 -0.00089 -0.00330 -0.99337 D2 -2.75644 -0.00231 -0.00415 -0.00396 -0.00810 -2.76455 D3 2.25477 -0.00244 -0.00318 -0.00329 -0.00647 2.24831 D4 0.36787 -0.00740 -0.00360 -0.00397 -0.00756 0.36031 D5 3.03768 -0.00498 -0.00465 -0.00426 -0.00892 3.02876 D6 -0.14856 -0.00121 0.00178 0.00062 0.00241 -0.14616 D7 2.67432 -0.00073 0.00100 0.00082 0.00182 2.67613 D8 -1.98335 -0.00059 0.00020 -0.00220 -0.00200 -1.98535 D9 0.83953 -0.00011 -0.00058 -0.00201 -0.00259 0.83694 D10 1.11437 -0.00031 0.00071 -0.00017 0.00054 1.11491 D11 -2.34593 0.00017 -0.00008 0.00003 -0.00005 -2.34598 D12 1.70109 0.00247 -0.00293 -0.00103 -0.00396 1.69713 D13 -1.22882 0.00169 -0.00302 0.00041 -0.00261 -1.23142 D14 -0.98297 0.00028 -0.00181 -0.00048 -0.00229 -0.98527 D15 2.37031 -0.00050 -0.00190 0.00095 -0.00094 2.36936 D16 0.76687 -0.00539 0.00498 0.00411 0.00910 0.77597 D17 -0.54080 0.00024 0.00093 0.00071 0.00164 -0.53916 D18 1.47558 0.00162 0.00116 0.00110 0.00226 1.47784 D19 -2.66358 0.00049 0.00134 0.00063 0.00198 -2.66160 D20 2.37093 -0.00023 0.00112 0.00002 0.00114 2.37207 D21 -1.89588 0.00115 0.00134 0.00042 0.00177 -1.89411 D22 0.24815 0.00001 0.00153 -0.00005 0.00148 0.24963 D23 -0.46849 -0.00025 -0.00053 -0.00012 -0.00065 -0.46914 D24 2.88708 -0.00029 -0.00015 -0.00031 -0.00046 2.88661 D25 2.87088 0.00013 -0.00064 0.00051 -0.00013 2.87076 D26 -0.05674 0.00009 -0.00027 0.00033 0.00006 -0.05667 D27 0.21836 0.00022 -0.00009 -0.00013 -0.00022 0.21814 D28 -2.90703 0.00020 0.00008 0.00012 0.00020 -2.90683 D29 -3.12670 -0.00015 0.00010 -0.00069 -0.00059 -3.12729 D30 0.03109 -0.00017 0.00028 -0.00044 -0.00016 0.03093 D31 -2.77539 -0.00054 0.00097 -0.00027 0.00069 -2.77470 D32 0.06112 0.00003 0.00016 -0.00009 0.00006 0.06119 D33 0.54220 -0.00055 -0.00029 0.00063 0.00034 0.54254 D34 -2.90447 0.00002 -0.00110 0.00081 -0.00029 -2.90476 D35 -0.04317 -0.00013 0.00001 -0.00018 -0.00017 -0.04334 D36 3.11889 0.00000 0.00005 0.00006 0.00010 3.11899 D37 2.93965 -0.00032 0.00115 -0.00100 0.00015 2.93980 D38 -0.18147 -0.00018 0.00119 -0.00077 0.00043 -0.18105 D39 0.11208 -0.00006 0.00103 0.00134 0.00237 0.11445 D40 -2.04949 0.00012 0.00107 0.00128 0.00234 -2.04715 D41 2.15665 -0.00001 0.00105 0.00145 0.00250 2.15916 D42 -2.83648 -0.00002 -0.00035 0.00231 0.00196 -2.83452 D43 1.28514 0.00015 -0.00031 0.00224 0.00193 1.28707 D44 -0.79190 0.00003 -0.00033 0.00242 0.00209 -0.78981 D45 0.71119 -0.00022 -0.00194 -0.00125 -0.00319 0.70800 D46 -1.33803 -0.00185 -0.00199 -0.00086 -0.00285 -1.34088 D47 2.82593 -0.00045 -0.00207 -0.00127 -0.00333 2.82259 D48 -2.45462 0.00019 0.00145 -0.00161 -0.00015 -2.45477 D49 1.77934 -0.00144 0.00141 -0.00122 0.00019 1.77953 D50 -0.33989 -0.00004 0.00133 -0.00162 -0.00029 -0.34018 D51 0.18026 -0.00007 0.00240 0.00112 0.00352 0.18378 D52 -3.11384 0.00036 0.00249 0.00001 0.00250 -3.11134 D53 -2.94103 -0.00041 -0.00045 0.00142 0.00097 -2.94006 D54 0.04806 0.00002 -0.00036 0.00030 -0.00005 0.04800 D55 0.00987 -0.00029 -0.00262 -0.00020 -0.00282 0.00705 D56 3.13102 -0.00027 -0.00282 0.00066 -0.00216 3.12886 D57 3.12971 0.00008 0.00043 -0.00052 -0.00009 3.12963 D58 -0.03232 0.00011 0.00023 0.00035 0.00058 -0.03175 D59 2.89908 0.00069 0.00039 -0.00216 -0.00177 2.89731 D60 -0.04575 -0.00014 0.00035 -0.00083 -0.00048 -0.04623 D61 -0.21751 0.00048 0.00188 -0.00203 -0.00015 -0.21766 D62 3.12085 -0.00035 0.00184 -0.00071 0.00113 3.12199 D63 0.02652 0.00022 -0.00021 0.00105 0.00083 0.02735 D64 -3.13552 0.00006 -0.00068 0.00047 -0.00021 -3.13573 D65 -3.13790 0.00039 -0.00159 0.00092 -0.00066 -3.13856 D66 -0.01676 0.00024 -0.00206 0.00035 -0.00170 -0.01846 D67 -0.10904 0.00013 0.00060 -0.00036 0.00025 -0.10879 D68 1.99941 0.00021 0.00025 -0.00093 -0.00068 1.99872 D69 -2.18891 0.00006 0.00070 -0.00078 -0.00008 -2.18899 D70 3.06021 -0.00010 0.00226 -0.00021 0.00205 3.06226 D71 -1.11453 -0.00002 0.00191 -0.00079 0.00112 -1.11342 D72 0.98034 -0.00017 0.00236 -0.00064 0.00172 0.98206 D73 0.09938 0.00062 -0.00096 -0.00112 -0.00209 0.09730 D74 2.11887 0.00060 -0.00077 -0.00099 -0.00176 2.11711 D75 -2.04095 0.00050 -0.00107 -0.00057 -0.00164 -2.04260 D76 -2.99459 -0.00002 0.00015 0.00020 0.00035 -2.99424 D77 -0.97510 -0.00004 0.00034 0.00033 0.00067 -0.97443 D78 1.14826 -0.00014 0.00004 0.00075 0.00079 1.14905 D79 -3.11025 -0.00100 0.00107 0.00016 0.00123 -3.10902 D80 0.00280 -0.00036 0.00168 0.00051 0.00219 0.00499 D81 -0.01020 -0.00049 0.00010 -0.00098 -0.00089 -0.01109 D82 3.10285 0.00015 0.00071 -0.00064 0.00007 3.10292 D83 -0.03593 0.00053 -0.00095 -0.00063 -0.00158 -0.03752 D84 3.10814 0.00087 -0.00143 0.00047 -0.00096 3.10718 D85 -3.13849 -0.00006 -0.00004 0.00046 0.00042 -3.13807 D86 0.00559 0.00029 -0.00052 0.00156 0.00104 0.00663 D87 0.01082 0.00051 0.00035 0.00004 0.00039 0.01121 D88 -3.10183 -0.00014 -0.00027 -0.00031 -0.00058 -3.10241 D89 3.07351 0.00071 -0.00077 0.00101 0.00024 3.07375 D90 -0.03914 0.00006 -0.00139 0.00066 -0.00073 -0.03987 D91 -0.00707 -0.00032 -0.00067 0.00093 0.00026 -0.00680 D92 3.12643 -0.00002 -0.00038 0.00032 -0.00006 3.12637 D93 -3.07314 -0.00060 0.00039 0.00002 0.00041 -3.07273 D94 0.06036 -0.00030 0.00068 -0.00060 0.00008 0.06044 D95 0.11577 -0.00002 0.00102 -0.00144 -0.00042 0.11535 D96 2.21132 -0.00021 0.00111 -0.00150 -0.00039 2.21093 D97 -1.97358 -0.00053 0.00129 -0.00143 -0.00013 -1.97371 D98 -3.11673 0.00027 -0.00027 -0.00033 -0.00060 -3.11733 D99 -1.02118 0.00007 -0.00018 -0.00039 -0.00057 -1.02175 D100 1.07711 -0.00024 0.00001 -0.00032 -0.00031 1.07680 D101 1.13503 -0.00059 0.00016 0.00140 0.00156 1.13659 D102 -1.93963 -0.00060 0.00025 0.00211 0.00236 -1.93727 D103 -0.94265 0.00048 0.00025 0.00128 0.00153 -0.94112 D104 2.26587 0.00047 0.00035 0.00198 0.00233 2.26821 D105 -3.01829 0.00017 0.00020 0.00054 0.00074 -3.01755 D106 0.19024 0.00016 0.00029 0.00125 0.00154 0.19178 D107 0.00723 0.00016 -0.00017 0.00037 0.00020 0.00742 D108 3.12596 0.00001 -0.00021 0.00011 -0.00010 3.12586 D109 -3.11627 0.00013 0.00003 0.00064 0.00067 -3.11561 D110 0.00246 -0.00002 -0.00001 0.00038 0.00037 0.00283 D111 3.09368 0.00016 -0.00186 -0.00076 -0.00262 3.09106 D112 -1.09148 0.00014 -0.00167 -0.00064 -0.00230 -1.09379 D113 1.03665 0.00010 -0.00193 -0.00096 -0.00289 1.03377 D114 -1.04941 -0.00001 -0.00207 -0.00089 -0.00296 -1.05238 D115 1.04861 -0.00003 -0.00188 -0.00077 -0.00265 1.04596 D116 -3.10644 -0.00008 -0.00214 -0.00110 -0.00324 -3.10968 D117 1.04541 0.00006 -0.00191 -0.00048 -0.00239 1.04302 D118 -3.13975 0.00005 -0.00171 -0.00036 -0.00208 3.14136 D119 -1.01162 -0.00000 -0.00198 -0.00069 -0.00266 -1.01428 D120 -3.06810 -0.00007 -0.00307 0.00017 -0.00290 -3.07100 D121 -0.99834 -0.00007 -0.00295 0.00012 -0.00283 -1.00117 D122 1.11802 -0.00007 -0.00297 0.00019 -0.00278 1.11524 D123 1.06512 0.00016 -0.00285 0.00033 -0.00252 1.06260 D124 3.13488 0.00016 -0.00272 0.00028 -0.00245 3.13243 D125 -1.03194 0.00016 -0.00275 0.00035 -0.00240 -1.03434 D126 -1.00904 0.00010 -0.00302 -0.00024 -0.00326 -1.01230 D127 1.06072 0.00009 -0.00290 -0.00030 -0.00319 1.05753 D128 -3.10610 0.00009 -0.00292 -0.00022 -0.00314 -3.10924 D129 -3.01636 0.00005 -0.00039 0.00033 -0.00006 -3.01642 D130 -0.94002 0.00008 -0.00041 0.00038 -0.00003 -0.94004 D131 1.19186 0.00005 -0.00044 0.00026 -0.00017 1.19168 D132 -0.93483 -0.00002 -0.00052 0.00014 -0.00037 -0.93520 D133 1.14152 0.00001 -0.00054 0.00020 -0.00034 1.14118 D134 -3.00979 -0.00002 -0.00056 0.00008 -0.00049 -3.01028 D135 1.18659 -0.00001 -0.00029 0.00063 0.00035 1.18693 D136 -3.02025 0.00001 -0.00031 0.00068 0.00037 -3.01987 D137 -0.88838 -0.00002 -0.00034 0.00056 0.00023 -0.88815 D138 0.00345 -0.00018 -0.00001 -0.00083 -0.00084 0.00261 D139 -3.11535 -0.00001 0.00051 -0.00019 0.00032 -3.11502 D140 3.12222 -0.00015 -0.00023 0.00013 -0.00010 3.12212 D141 0.00343 0.00003 0.00029 0.00078 0.00106 0.00449 D142 -3.02521 -0.00005 0.00206 -0.00126 0.00080 -3.02442 D143 -0.95820 0.00001 0.00187 -0.00134 0.00053 -0.95767 D144 1.18043 -0.00002 0.00195 -0.00119 0.00076 1.18119 D145 1.15731 -0.00015 0.00232 -0.00067 0.00165 1.15896 D146 -3.05886 -0.00009 0.00213 -0.00076 0.00138 -3.05748 D147 -0.92023 -0.00012 0.00222 -0.00060 0.00161 -0.91861 D148 -0.95317 0.00000 0.00183 -0.00109 0.00074 -0.95243 D149 1.11385 0.00006 0.00164 -0.00117 0.00047 1.11432 D150 -3.03071 0.00003 0.00172 -0.00101 0.00071 -3.03000 D151 3.12997 0.00002 0.00344 -0.00034 0.00310 3.13307 D152 -1.06944 0.00003 0.00327 -0.00066 0.00261 -1.06683 D153 1.04619 0.00011 0.00299 -0.00055 0.00244 1.04862 D154 -1.02112 -0.00014 0.00328 -0.00056 0.00272 -1.01840 D155 1.06266 -0.00012 0.00310 -0.00088 0.00222 1.06488 D156 -3.10490 -0.00004 0.00282 -0.00077 0.00205 -3.10285 D157 1.06665 -0.00006 0.00346 -0.00018 0.00328 1.06993 D158 -3.13275 -0.00004 0.00328 -0.00050 0.00278 -3.12998 D159 -1.01713 0.00004 0.00300 -0.00039 0.00261 -1.01452 D160 3.13117 -0.00010 0.00207 -0.00065 0.00142 3.13259 D161 -1.06701 -0.00015 0.00245 -0.00042 0.00202 -1.06498 D162 1.05267 -0.00014 0.00203 -0.00088 0.00115 1.05382 D163 1.01734 0.00009 0.00214 -0.00100 0.00114 1.01848 D164 3.10235 0.00003 0.00251 -0.00077 0.00174 3.10409 D165 -1.06117 0.00004 0.00210 -0.00123 0.00087 -1.06030 D166 -1.07955 0.00001 0.00212 -0.00097 0.00115 -1.07839 D167 1.00546 -0.00004 0.00250 -0.00074 0.00176 1.00721 D168 3.12513 -0.00004 0.00208 -0.00120 0.00088 3.12601 D169 0.00092 0.00002 0.00073 -0.00152 -0.00080 0.00012 D170 -3.13153 -0.00032 0.00040 -0.00082 -0.00043 -3.13195 D171 -3.13786 0.00042 0.00018 -0.00027 -0.00009 -3.13795 D172 0.01288 0.00007 -0.00015 0.00043 0.00027 0.01316 D173 3.12824 -0.00015 0.00003 0.00063 0.00067 3.12891 D174 -1.08255 -0.00010 -0.00012 0.00062 0.00050 -1.08205 D175 1.05541 -0.00010 -0.00018 0.00051 0.00033 1.05574 D176 1.05794 -0.00007 0.00002 0.00060 0.00062 1.05856 D177 3.13033 -0.00002 -0.00014 0.00059 0.00045 3.13078 D178 -1.01489 -0.00001 -0.00020 0.00048 0.00028 -1.01461 D179 -1.08766 0.00015 -0.00019 0.00047 0.00028 -1.08738 D180 0.98473 0.00020 -0.00035 0.00046 0.00011 0.98484 D181 3.12270 0.00020 -0.00041 0.00035 -0.00006 3.12264 D182 -3.11740 0.00000 0.00058 -0.00018 0.00040 -3.11700 D183 -1.03298 -0.00000 0.00060 -0.00021 0.00040 -1.03258 D184 1.08898 0.00001 0.00061 -0.00020 0.00041 1.08939 D185 -1.03243 -0.00013 0.00059 -0.00036 0.00022 -1.03221 D186 1.05199 -0.00013 0.00061 -0.00039 0.00022 1.05221 D187 -3.10923 -0.00012 0.00062 -0.00038 0.00023 -3.10900 D188 1.10208 0.00008 0.00058 -0.00018 0.00040 1.10248 D189 -3.09668 0.00008 0.00061 -0.00020 0.00040 -3.09628 D190 -0.97472 0.00009 0.00061 -0.00020 0.00041 -0.97431 D191 -3.11217 0.00010 0.00032 -0.00190 -0.00158 -3.11375 D192 -1.03457 0.00003 0.00040 -0.00182 -0.00142 -1.03599 D193 1.07692 0.00007 0.00024 -0.00186 -0.00163 1.07529 D194 1.08901 -0.00012 0.00050 -0.00166 -0.00116 1.08784 D195 -3.11658 -0.00019 0.00058 -0.00158 -0.00100 -3.11758 D196 -1.00509 -0.00015 0.00042 -0.00163 -0.00121 -1.00630 D197 -1.04851 -0.00001 0.00036 -0.00176 -0.00141 -1.04991 D198 1.02909 -0.00007 0.00044 -0.00168 -0.00125 1.02784 D199 3.14058 -0.00003 0.00028 -0.00173 -0.00145 3.13913 D200 0.04623 -0.00004 0.00025 0.00051 0.00076 0.04699 D201 -3.09049 -0.00003 0.00017 0.00043 0.00061 -3.08988 D202 3.12556 -0.00001 0.00016 -0.00014 0.00001 3.12557 D203 -0.01116 -0.00000 0.00008 -0.00022 -0.00014 -0.01130 D204 3.08646 0.00002 -0.00018 -0.00049 -0.00067 3.08579 D205 -0.05008 0.00004 -0.00032 -0.00048 -0.00080 -0.05088 D206 0.01089 0.00001 -0.00009 0.00021 0.00013 0.01101 D207 -3.12566 0.00003 -0.00022 0.00022 -0.00000 -3.12566 D208 -3.13975 -0.00001 0.00008 0.00015 0.00023 -3.13952 D209 0.00411 -0.00001 0.00003 0.00010 0.00014 0.00425 D210 0.00675 0.00000 -0.00000 0.00007 0.00007 0.00682 D211 -3.13258 0.00000 -0.00005 0.00003 -0.00002 -3.13260 D212 -3.14156 0.00002 -0.00019 -0.00012 -0.00030 3.14132 D213 0.00360 0.00002 -0.00013 0.00003 -0.00011 0.00350 D214 0.00230 0.00002 -0.00023 -0.00017 -0.00040 0.00190 D215 -3.13573 0.00002 -0.00018 -0.00002 -0.00020 -3.13593 D216 3.13530 -0.00002 0.00011 -0.00006 0.00005 3.13535 D217 -0.00384 -0.00001 0.00012 -0.00003 0.00009 -0.00375 D218 -0.00272 -0.00002 0.00017 0.00008 0.00025 -0.00248 D219 3.14132 -0.00001 0.00018 0.00011 0.00029 -3.14158 D220 -0.00364 -0.00000 -0.00001 -0.00009 -0.00010 -0.00374 D221 3.13297 -0.00002 0.00012 -0.00010 0.00002 3.13299 D222 3.14040 0.00000 -0.00000 -0.00006 -0.00006 3.14034 D223 -0.00618 -0.00002 0.00013 -0.00007 0.00006 -0.00612 Item Value Threshold Converged? Maximum Force 0.007401 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.029061 0.001800 NO RMS Displacement 0.004166 0.001200 NO Predicted change in Energy=-2.943348D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.765193 -0.658256 0.117996 2 16 0 -1.703557 0.584345 -1.534750 3 16 0 -4.452005 -0.318697 0.021781 4 16 0 -3.679936 0.968576 1.406175 5 16 0 -1.888676 0.074940 1.914161 6 7 0 1.746960 -0.271520 1.155313 7 7 0 0.811731 -1.657496 2.563500 8 7 0 1.614577 -0.637244 -1.328707 9 7 0 0.304258 -2.057784 -2.340039 10 7 0 1.361789 1.711858 -0.431386 11 7 0 0.084572 3.470023 -0.148473 12 5 0 2.132224 0.344885 -0.226279 13 6 0 0.634847 -1.046381 1.352606 14 6 0 2.574743 -0.344403 2.270977 15 1 0 3.507936 0.205889 2.332251 16 6 0 1.994205 -1.199382 3.150048 17 1 0 2.321115 -1.537357 4.126533 18 6 0 0.059719 -2.810598 3.158428 19 6 0 -0.921465 -3.399461 2.139743 20 1 0 -1.407497 -4.270905 2.606202 21 1 0 -1.694917 -2.683327 1.831586 22 1 0 -0.369636 -3.742626 1.249016 23 6 0 -0.652876 -2.356481 4.441917 24 1 0 -1.140264 -3.227390 4.907053 25 1 0 0.074955 -1.945760 5.161609 26 1 0 -1.412340 -1.594439 4.220179 27 6 0 1.085092 -3.912992 3.503273 28 1 0 0.534092 -4.812077 3.819505 29 1 0 1.693756 -4.164993 2.620122 30 1 0 1.751729 -3.622212 4.327888 31 6 0 0.405394 -1.259448 -1.241079 32 6 0 2.243941 -0.999007 -2.514593 33 1 0 3.217667 -0.609113 -2.793673 34 6 0 1.431115 -1.886196 -3.146943 35 1 0 1.560706 -2.421466 -4.081022 36 6 0 -0.806273 -2.978532 -2.732345 37 6 0 -1.872234 -3.079497 -1.634936 38 1 0 -2.585626 -3.860611 -1.942648 39 1 0 -1.428509 -3.374272 -0.673513 40 1 0 -2.420485 -2.137173 -1.505238 41 6 0 -1.451670 -2.448335 -4.024640 42 1 0 -2.265648 -3.126719 -4.325019 43 1 0 -1.868204 -1.444522 -3.847676 44 1 0 -0.722941 -2.399085 -4.849589 45 6 0 -0.200432 -4.377411 -2.958819 46 1 0 -1.005170 -5.074414 -3.240265 47 1 0 0.548371 -4.379656 -3.764879 48 1 0 0.272831 -4.740753 -2.032006 49 6 0 0.580556 2.365588 0.432444 50 1 0 0.364098 2.029794 1.441331 51 6 0 1.355166 2.419218 -1.619539 52 1 0 1.922240 2.076197 -2.481096 53 6 0 0.561038 3.516254 -1.450560 54 1 0 0.287569 4.313522 -2.132492 55 6 0 -0.895308 4.446770 0.426427 56 6 0 -1.157184 4.098186 1.894043 57 1 0 -1.867480 4.835313 2.296131 58 1 0 -1.604558 3.096237 1.990835 59 1 0 -0.232268 4.148053 2.490997 60 6 0 -0.286170 5.852814 0.312307 61 1 0 -0.986029 6.577358 0.754609 62 1 0 0.670649 5.908240 0.854251 63 1 0 -0.120187 6.137252 -0.738162 64 6 0 -2.200053 4.340889 -0.380831 65 1 0 -2.919032 5.075243 0.014568 66 1 0 -2.027016 4.564681 -1.445867 67 1 0 -2.625145 3.328695 -0.293150 68 6 0 3.736688 0.558963 -0.330648 69 6 0 4.573676 -0.579772 -0.323868 70 1 0 4.112037 -1.575207 -0.293432 71 6 0 5.967142 -0.471858 -0.349155 72 1 0 6.587622 -1.372076 -0.345070 73 6 0 6.568127 0.796084 -0.377182 74 1 0 7.657174 0.887765 -0.396794 75 6 0 5.764058 1.940406 -0.375249 76 1 0 6.223413 2.932499 -0.391049 77 6 0 4.365309 1.817581 -0.349987 78 1 0 3.758632 2.729277 -0.340759 79 16 0 -3.763921 0.444214 -1.759006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0863137 0.0721111 0.0623294 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7413.4020282603 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187303 LenP2D= 359532. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.46D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000635 -0.000597 -0.001104 Ang= 0.16 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73299747. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3548. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3835 1894. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3548. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3569 1121. Error on total polarization charges = 0.02437 SCF Done: E(RMN15L) = -4904.30963516 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187303 LenP2D= 359532. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000870372 0.000180112 -0.000652181 2 16 -0.003315155 -0.001698267 0.000282850 3 16 -0.000372719 -0.000151286 -0.001996313 4 16 0.001231250 0.000578311 0.000805982 5 16 -0.001311380 -0.001082834 0.000977344 6 7 -0.000148948 0.000347983 0.000390150 7 7 0.000324739 0.000082220 -0.001231252 8 7 0.000696756 0.000751712 0.000320809 9 7 -0.000042596 0.000106487 -0.001051983 10 7 -0.000184788 -0.000078550 -0.000225305 11 7 0.000478695 -0.000324691 -0.000178131 12 5 0.000697862 -0.000455595 0.000058565 13 6 -0.000002185 0.000896308 0.000347109 14 6 0.000291964 -0.000720233 -0.000390458 15 1 0.000093209 0.000239129 -0.000110205 16 6 -0.000149789 -0.000142699 0.000420322 17 1 -0.000175813 0.000172689 0.000075724 18 6 -0.000198258 -0.000081276 0.000513094 19 6 -0.000045990 0.000332117 0.000170564 20 1 -0.000058921 0.000048487 -0.000108772 21 1 -0.000007114 -0.000218951 -0.000335367 22 1 0.000158710 -0.000235116 0.000010695 23 6 0.000650550 -0.000001578 -0.000244892 24 1 -0.000163104 0.000043356 0.000383915 25 1 -0.000113839 -0.000058466 -0.000093444 26 1 -0.000251786 -0.000210434 -0.000170764 27 6 -0.000050881 -0.000544760 0.000226991 28 1 0.000032767 0.000046119 -0.000010839 29 1 0.000159938 0.000072212 -0.000003689 30 1 -0.000037174 0.000339321 0.000068271 31 6 0.000007906 -0.000447777 0.000572073 32 6 -0.000673013 0.000276754 -0.000035967 33 1 0.000222371 0.000132629 -0.000160106 34 6 -0.000285051 -0.000046549 0.000503346 35 1 0.000057966 -0.000171983 -0.000104178 36 6 0.000126586 -0.000380111 0.000525566 37 6 0.000802419 0.000032675 -0.000027280 38 1 -0.000145610 -0.000143301 0.000013287 39 1 -0.000220980 0.000355004 0.000333422 40 1 -0.000337993 -0.000008640 -0.000375226 41 6 0.000001086 0.000285330 0.000256758 42 1 -0.000009439 -0.000094044 0.000186588 43 1 -0.000136387 -0.000277689 -0.000323869 44 1 0.000195771 0.000127573 -0.000015659 45 6 -0.000529805 -0.000307965 -0.000244970 46 1 0.000003044 0.000127368 -0.000087281 47 1 0.000275241 -0.000059935 -0.000023243 48 1 0.000127929 0.000172644 0.000188887 49 6 0.000036458 0.000270074 -0.000044039 50 1 -0.000123387 -0.000042870 0.000128003 51 6 0.000061865 0.000061456 0.000048544 52 1 0.000140779 0.000045984 0.000006023 53 6 -0.000396745 0.000095806 0.000068677 54 1 0.000001217 -0.000113589 -0.000164949 55 6 -0.000258403 0.000043517 -0.000022883 56 6 0.000122274 -0.000084831 -0.000272121 57 1 0.000038503 0.000033224 -0.000044053 58 1 -0.000080385 0.000209587 0.000079163 59 1 -0.000075538 0.000267899 0.000113859 60 6 0.000015915 -0.000227404 0.000286064 61 1 -0.000143815 -0.000038075 -0.000132282 62 1 0.000018157 0.000216475 0.000002682 63 1 0.000118802 -0.000024303 -0.000162960 64 6 0.000145722 0.000273539 -0.000418013 65 1 -0.000042960 -0.000059739 0.000006912 66 1 0.000071364 -0.000070597 -0.000224607 67 1 0.000029303 -0.000141510 -0.000043091 68 6 -0.000274592 0.000000054 -0.000209998 69 6 0.000024739 0.000081228 -0.000289359 70 1 -0.000052432 -0.000130850 0.000242578 71 6 -0.000103930 -0.000019652 -0.000150670 72 1 0.000180483 0.000125318 0.000225241 73 6 -0.000188181 -0.000193339 0.000049385 74 1 0.000201859 0.000185821 -0.000063624 75 6 -0.000100898 -0.000215249 0.000216654 76 1 0.000011111 0.000160068 -0.000232541 77 6 0.000366980 0.000165837 0.000147991 78 1 -0.000228487 -0.000026483 -0.000217507 79 16 0.001945815 0.001348790 0.001639978 ------------------------------------------------------------------- Cartesian Forces: Max 0.003315155 RMS 0.000459283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006519134 RMS 0.000728840 Search for a local minimum. Step number 41 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 19 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -6.06D-05 DEPred=-2.94D-05 R= 2.06D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-02 DXNew= 4.2426D-01 8.8398D-02 Trust test= 2.06D+00 RLast= 2.95D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 -1 1 1 ITU= 0 1 -1 1 0 -1 1 -1 0 0 0 -1 1 -1 0 1 0 0 -1 1 ITU= 0 Eigenvalues --- 0.00277 0.00334 0.00337 0.00363 0.00410 Eigenvalues --- 0.00426 0.00439 0.00502 0.00548 0.00579 Eigenvalues --- 0.00631 0.00817 0.00893 0.01119 0.01221 Eigenvalues --- 0.01258 0.01344 0.01482 0.01521 0.01725 Eigenvalues --- 0.01848 0.01860 0.02021 0.02151 0.02208 Eigenvalues --- 0.02235 0.02248 0.02260 0.02285 0.02321 Eigenvalues --- 0.02332 0.02338 0.02479 0.02494 0.02521 Eigenvalues --- 0.02539 0.02582 0.02594 0.02619 0.02676 Eigenvalues --- 0.02946 0.03339 0.03589 0.04268 0.04470 Eigenvalues --- 0.04607 0.04747 0.04971 0.05203 0.05360 Eigenvalues --- 0.05400 0.05477 0.05515 0.05525 0.05544 Eigenvalues --- 0.05568 0.05597 0.05601 0.05633 0.05681 Eigenvalues --- 0.05766 0.05777 0.05792 0.05821 0.05859 Eigenvalues --- 0.05866 0.05889 0.05908 0.05969 0.06063 Eigenvalues --- 0.06137 0.06244 0.06358 0.06543 0.07248 Eigenvalues --- 0.07525 0.08556 0.09875 0.11632 0.12125 Eigenvalues --- 0.13817 0.14206 0.14643 0.15253 0.15378 Eigenvalues --- 0.15579 0.15600 0.15790 0.15845 0.15944 Eigenvalues --- 0.15958 0.15976 0.15983 0.15992 0.15996 Eigenvalues --- 0.15997 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16003 0.16006 Eigenvalues --- 0.16008 0.16009 0.16016 0.16021 0.16028 Eigenvalues --- 0.16040 0.16060 0.16068 0.16113 0.16148 Eigenvalues --- 0.16212 0.16316 0.16323 0.16532 0.16775 Eigenvalues --- 0.17034 0.17184 0.17723 0.18127 0.18938 Eigenvalues --- 0.19930 0.21183 0.22005 0.22021 0.22306 Eigenvalues --- 0.22745 0.22906 0.23081 0.23472 0.23568 Eigenvalues --- 0.23784 0.24079 0.24461 0.24895 0.24974 Eigenvalues --- 0.25636 0.26288 0.26949 0.27248 0.28021 Eigenvalues --- 0.29153 0.29224 0.29310 0.29686 0.29817 Eigenvalues --- 0.29959 0.30094 0.30169 0.30351 0.31109 Eigenvalues --- 0.31592 0.32258 0.32531 0.33203 0.33437 Eigenvalues --- 0.36316 0.38244 0.40808 0.41738 0.42294 Eigenvalues --- 0.42908 0.44342 0.44422 0.46603 0.46739 Eigenvalues --- 0.47202 0.48003 0.48435 0.49065 0.49325 Eigenvalues --- 0.49914 0.50911 0.51045 0.51076 0.51165 Eigenvalues --- 0.51274 0.51308 0.51327 0.51340 0.51341 Eigenvalues --- 0.51350 0.51357 0.51361 0.51384 0.51394 Eigenvalues --- 0.51406 0.51410 0.51432 0.51445 0.51453 Eigenvalues --- 0.51468 0.51496 0.51534 0.51560 0.51673 Eigenvalues --- 0.51771 0.51928 0.52004 0.53604 0.54202 Eigenvalues --- 0.55094 0.56175 0.56605 0.57250 0.57606 Eigenvalues --- 0.57612 0.57636 0.57665 0.57674 0.57695 Eigenvalues --- 0.57704 0.57734 0.57747 0.57812 0.57895 Eigenvalues --- 0.58566 0.67509 0.90700 1.05226 2.33747 Eigenvalues --- 10.75310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.04689860D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.11412 -0.70541 -0.42946 0.48638 RFO-DIIS coefs: -0.23738 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01636496 RMS(Int)= 0.00014779 Iteration 2 RMS(Cart)= 0.00021315 RMS(Int)= 0.00000674 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29103 -0.00133 0.00291 0.00081 0.00373 4.29476 R2 4.23653 0.00034 -0.00902 -0.00179 -0.01081 4.22572 R3 3.60290 0.00012 -0.00013 0.00078 0.00067 3.60356 R4 3.57492 0.00024 -0.00179 0.00131 -0.00049 3.57444 R5 3.92546 -0.00205 0.00359 -0.00275 0.00083 3.92629 R6 3.85879 -0.00075 -0.00552 -0.00290 -0.00842 3.85037 R7 3.90275 -0.00022 0.00484 0.00024 0.00508 3.90783 R8 2.95014 0.00099 -0.00082 0.00003 -0.00079 2.94935 R9 2.58839 0.00070 0.00066 -0.00016 0.00051 2.58890 R10 2.62885 -0.00031 0.00051 -0.00017 0.00033 2.62919 R11 2.58486 -0.00103 0.00073 -0.00005 0.00068 2.58554 R12 2.64031 -0.00013 -0.00012 -0.00010 -0.00022 2.64010 R13 2.83402 0.00047 -0.00151 0.00035 -0.00116 2.83287 R14 2.95661 -0.00008 0.00081 -0.00068 0.00012 2.95673 R15 2.57512 0.00078 -0.00061 -0.00005 -0.00067 2.57446 R16 2.62753 -0.00039 0.00081 -0.00012 0.00069 2.62822 R17 2.57397 -0.00022 -0.00065 -0.00003 -0.00068 2.57329 R18 2.63909 -0.00035 0.00071 -0.00010 0.00061 2.63970 R19 2.82510 0.00036 -0.00123 0.00008 -0.00114 2.82396 R20 2.99046 0.00090 -0.00008 0.00034 0.00026 2.99073 R21 2.52396 0.00049 -0.00011 -0.00014 -0.00025 2.52372 R22 2.61309 0.00012 0.00008 -0.00003 0.00005 2.61314 R23 2.53762 0.00101 -0.00036 -0.00004 -0.00040 2.53721 R24 2.62161 -0.00052 0.00035 -0.00008 0.00027 2.62188 R25 2.83125 0.00033 -0.00050 0.00010 -0.00040 2.83086 R26 3.06522 0.00005 0.00008 -0.00003 0.00005 3.06527 R27 2.05053 0.00028 0.00007 -0.00000 0.00007 2.05060 R28 2.56389 0.00057 -0.00047 0.00017 -0.00030 2.56359 R29 2.04808 0.00023 0.00024 -0.00000 0.00024 2.04832 R30 2.89517 0.00004 0.00053 0.00009 0.00062 2.89578 R31 2.90389 -0.00017 0.00039 -0.00003 0.00035 2.90424 R32 2.91874 0.00021 0.00009 -0.00007 0.00002 2.91876 R33 2.08147 -0.00009 0.00001 -0.00018 -0.00017 2.08130 R34 2.07529 0.00036 -0.00032 -0.00002 -0.00034 2.07495 R35 2.08356 0.00019 -0.00019 -0.00016 -0.00034 2.08322 R36 2.08074 0.00039 -0.00040 0.00001 -0.00039 2.08035 R37 2.08418 -0.00002 0.00019 -0.00007 0.00013 2.08430 R38 2.07583 0.00036 -0.00033 0.00001 -0.00033 2.07550 R39 2.08038 -0.00004 0.00027 -0.00010 0.00017 2.08055 R40 2.08207 0.00015 -0.00002 -0.00004 -0.00007 2.08201 R41 2.07779 0.00034 -0.00055 -0.00012 -0.00066 2.07713 R42 2.05107 0.00030 0.00012 0.00004 0.00016 2.05123 R43 2.56868 0.00030 -0.00027 0.00001 -0.00025 2.56842 R44 2.04912 0.00013 0.00034 -0.00002 0.00032 2.04944 R45 2.89737 -0.00013 0.00102 -0.00020 0.00081 2.89819 R46 2.90777 -0.00008 0.00043 0.00015 0.00059 2.90836 R47 2.91238 -0.00021 0.00023 -0.00039 -0.00016 2.91222 R48 2.08192 0.00012 -0.00007 -0.00010 -0.00017 2.08175 R49 2.07708 0.00052 -0.00049 0.00007 -0.00042 2.07666 R50 2.07472 0.00050 -0.00024 0.00015 -0.00009 2.07463 R51 2.08127 0.00018 -0.00011 -0.00002 -0.00014 2.08113 R52 2.08081 0.00034 0.00003 -0.00008 -0.00005 2.08076 R53 2.08214 0.00019 -0.00028 -0.00003 -0.00031 2.08183 R54 2.08096 -0.00015 0.00021 -0.00019 0.00003 2.08098 R55 2.07908 0.00026 0.00000 -0.00004 -0.00004 2.07904 R56 2.08297 0.00022 -0.00015 -0.00006 -0.00021 2.08276 R57 2.05056 0.00015 0.00026 0.00002 0.00028 2.05084 R58 2.05409 0.00013 0.00026 -0.00004 0.00021 2.05430 R59 2.57910 -0.00018 -0.00010 0.00011 0.00001 2.57911 R60 2.04881 0.00020 0.00020 -0.00002 0.00018 2.04899 R61 2.89319 0.00010 0.00002 -0.00002 0.00001 2.89319 R62 2.90369 -0.00002 0.00012 -0.00001 0.00011 2.90380 R63 2.90627 0.00002 -0.00002 -0.00009 -0.00011 2.90616 R64 2.07831 -0.00002 0.00013 -0.00012 0.00001 2.07833 R65 2.08163 -0.00002 -0.00033 -0.00014 -0.00047 2.08116 R66 2.08240 0.00027 -0.00021 -0.00003 -0.00024 2.08215 R67 2.07904 0.00019 -0.00006 -0.00004 -0.00011 2.07893 R68 2.08065 0.00022 -0.00019 -0.00004 -0.00023 2.08043 R69 2.08036 0.00019 -0.00007 -0.00003 -0.00010 2.08026 R70 2.08089 0.00004 0.00002 -0.00013 -0.00011 2.08077 R71 2.08241 0.00020 -0.00011 -0.00010 -0.00021 2.08221 R72 2.08121 0.00002 -0.00024 0.00004 -0.00020 2.08101 R73 2.67068 0.00004 -0.00016 -0.00009 -0.00025 2.67042 R74 2.65885 0.00011 0.00001 -0.00004 -0.00004 2.65882 R75 2.07434 0.00028 -0.00004 -0.00005 -0.00009 2.07424 R76 2.64159 0.00010 -0.00008 -0.00002 -0.00010 2.64149 R77 2.06612 0.00031 0.00007 0.00001 0.00008 2.06620 R78 2.65212 0.00001 0.00009 -0.00011 -0.00003 2.65209 R79 2.06561 0.00028 0.00005 -0.00002 0.00003 2.06564 R80 2.64292 0.00003 -0.00005 -0.00003 -0.00008 2.64284 R81 2.06621 0.00028 0.00005 -0.00002 0.00004 2.06625 R82 2.65385 -0.00007 0.00012 -0.00010 0.00002 2.65387 R83 2.06951 0.00031 -0.00001 -0.00001 -0.00002 2.06949 A1 1.76918 -0.00192 -0.00200 -0.00385 -0.00581 1.76337 A2 2.65983 0.00221 -0.00536 -0.00446 -0.00983 2.65000 A3 1.47737 0.00212 -0.00254 0.00023 -0.00231 1.47506 A4 1.48646 0.00138 0.00630 0.00512 0.01146 1.49791 A5 1.51691 -0.00116 -0.00025 -0.00005 -0.00030 1.51661 A6 2.03929 -0.00455 -0.00213 0.00103 -0.00109 2.03820 A7 1.79458 0.00539 -0.00075 0.00029 -0.00046 1.79412 A8 1.95962 0.00010 -0.00363 -0.00243 -0.00606 1.95356 A9 2.15461 0.00021 0.00180 0.00057 0.00236 2.15696 A10 2.19393 0.00000 -0.00174 -0.00024 -0.00199 2.19195 A11 1.91556 -0.00029 0.00026 0.00008 0.00034 1.91590 A12 1.91196 0.00033 0.00032 0.00007 0.00038 1.91235 A13 2.25216 -0.00104 0.00047 -0.00046 0.00001 2.25216 A14 2.10592 0.00070 -0.00023 0.00050 0.00027 2.10619 A15 2.13518 0.00041 0.00058 0.00039 0.00092 2.13610 A16 2.23259 -0.00033 0.00016 -0.00052 -0.00037 2.23221 A17 1.91526 -0.00008 -0.00053 0.00010 -0.00044 1.91483 A18 1.91160 0.00018 -0.00017 0.00013 -0.00006 1.91154 A19 2.24960 -0.00041 -0.00159 -0.00078 -0.00240 2.24720 A20 2.12168 0.00023 0.00158 0.00066 0.00221 2.12389 A21 2.24432 0.00222 -0.00047 0.00023 -0.00025 2.24407 A22 2.15986 -0.00195 0.00044 -0.00025 0.00018 2.16004 A23 1.87816 -0.00024 -0.00019 0.00008 -0.00012 1.87804 A24 1.88240 0.00011 -0.00024 0.00001 -0.00024 1.88216 A25 2.22907 0.00087 0.00027 0.00033 0.00060 2.22967 A26 2.16887 -0.00096 -0.00016 -0.00022 -0.00038 2.16848 A27 1.86928 -0.00118 0.00090 0.00020 0.00109 1.87037 A28 1.91307 0.00165 -0.00148 -0.00020 -0.00168 1.91139 A29 1.93175 0.00023 -0.00021 0.00020 -0.00000 1.93174 A30 1.86485 0.00104 0.00151 0.00075 0.00227 1.86712 A31 1.94419 0.00034 -0.00137 -0.00044 -0.00182 1.94238 A32 1.93824 -0.00199 0.00069 -0.00047 0.00022 1.93846 A33 1.96902 0.00110 -0.00232 -0.00024 -0.00256 1.96646 A34 2.43282 -0.00118 0.00241 0.00005 0.00245 2.43527 A35 1.84965 0.00015 -0.00072 -0.00003 -0.00075 1.84891 A36 2.12994 0.00000 0.00026 0.00010 0.00036 2.13030 A37 1.87342 0.00007 -0.00010 -0.00003 -0.00013 1.87329 A38 2.27967 -0.00007 -0.00018 -0.00008 -0.00027 2.27941 A39 1.87208 -0.00026 0.00024 -0.00009 0.00015 1.87223 A40 2.13089 0.00013 0.00038 0.00037 0.00074 2.13163 A41 2.27998 0.00012 -0.00064 -0.00026 -0.00090 2.27908 A42 1.93147 -0.00013 -0.00077 -0.00006 -0.00083 1.93063 A43 1.91415 -0.00005 -0.00079 -0.00038 -0.00118 1.91297 A44 1.88017 0.00019 -0.00038 0.00067 0.00029 1.88046 A45 1.95192 -0.00004 0.00127 0.00000 0.00127 1.95319 A46 1.87474 -0.00001 0.00054 -0.00036 0.00018 1.87492 A47 1.90953 0.00006 0.00012 0.00017 0.00029 1.90982 A48 1.88085 -0.00010 0.00092 -0.00002 0.00090 1.88175 A49 1.96816 -0.00002 -0.00029 0.00038 0.00009 1.96825 A50 1.91373 0.00031 -0.00114 0.00004 -0.00110 1.91263 A51 1.90073 0.00004 0.00065 -0.00005 0.00060 1.90133 A52 1.89307 -0.00005 0.00027 0.00012 0.00039 1.89346 A53 1.90579 -0.00018 -0.00037 -0.00046 -0.00083 1.90496 A54 1.90113 0.00006 -0.00003 0.00039 0.00037 1.90149 A55 1.92736 0.00013 -0.00038 -0.00002 -0.00040 1.92696 A56 1.93587 0.00006 -0.00032 -0.00005 -0.00037 1.93550 A57 1.88705 -0.00009 0.00048 -0.00000 0.00048 1.88753 A58 1.90492 -0.00005 -0.00018 -0.00019 -0.00037 1.90455 A59 1.90671 -0.00011 0.00045 -0.00014 0.00031 1.90703 A60 1.89101 0.00004 0.00007 -0.00007 0.00001 1.89101 A61 1.92947 0.00006 -0.00045 -0.00000 -0.00046 1.92901 A62 1.96188 0.00008 -0.00064 0.00016 -0.00047 1.96141 A63 1.89648 -0.00003 0.00002 0.00006 0.00009 1.89656 A64 1.87969 -0.00007 0.00057 -0.00001 0.00057 1.88026 A65 1.90361 -0.00009 0.00046 -0.00015 0.00031 1.90392 A66 2.03775 0.00109 -0.00172 -0.00047 -0.00222 2.03552 A67 2.37453 -0.00082 0.00063 0.00013 0.00076 2.37529 A68 1.85628 -0.00016 0.00070 -0.00016 0.00055 1.85683 A69 2.13166 0.00005 -0.00001 0.00014 0.00013 2.13179 A70 1.87121 0.00002 0.00026 -0.00003 0.00022 1.87144 A71 2.28011 -0.00007 -0.00022 -0.00012 -0.00034 2.27976 A72 1.86911 0.00003 -0.00029 -0.00007 -0.00036 1.86875 A73 2.13352 -0.00005 0.00029 0.00015 0.00044 2.13396 A74 2.28031 0.00002 -0.00007 -0.00009 -0.00016 2.28015 A75 1.94893 -0.00032 -0.00005 -0.00130 -0.00135 1.94758 A76 1.89626 0.00018 -0.00104 0.00071 -0.00033 1.89593 A77 1.88134 0.00016 -0.00056 0.00064 0.00009 1.88143 A78 1.90944 0.00018 -0.00097 0.00054 -0.00044 1.90900 A79 1.89517 0.00012 0.00054 0.00004 0.00058 1.89575 A80 1.93288 -0.00033 0.00214 -0.00066 0.00149 1.93437 A81 1.87231 0.00018 -0.00086 0.00032 -0.00054 1.87178 A82 1.94235 0.00013 -0.00017 0.00009 -0.00008 1.94227 A83 1.95542 -0.00008 0.00045 -0.00025 0.00020 1.95563 A84 1.89186 -0.00010 -0.00007 0.00010 0.00002 1.89188 A85 1.89460 -0.00008 0.00050 -0.00024 0.00026 1.89486 A86 1.90545 -0.00006 0.00014 -0.00001 0.00013 1.90558 A87 1.90372 -0.00021 0.00117 -0.00007 0.00110 1.90482 A88 1.91539 0.00049 -0.00250 0.00059 -0.00191 1.91348 A89 1.94636 -0.00024 0.00117 -0.00057 0.00060 1.94696 A90 1.90263 -0.00010 -0.00010 -0.00015 -0.00025 1.90238 A91 1.88824 0.00012 0.00034 0.00017 0.00051 1.88875 A92 1.90686 -0.00007 -0.00004 0.00001 -0.00003 1.90682 A93 1.90159 -0.00008 0.00124 -0.00028 0.00097 1.90256 A94 1.95742 0.00004 -0.00119 0.00005 -0.00114 1.95628 A95 1.92242 0.00025 -0.00185 0.00034 -0.00150 1.92092 A96 1.88476 -0.00004 0.00101 -0.00013 0.00088 1.88564 A97 1.89656 -0.00006 0.00069 0.00015 0.00084 1.89739 A98 1.89984 -0.00013 0.00021 -0.00014 0.00007 1.89991 A99 1.91645 -0.00030 0.00037 -0.00000 0.00036 1.91681 A100 2.17310 0.00017 -0.00031 -0.00013 -0.00045 2.17265 A101 2.19327 0.00015 0.00003 0.00017 0.00020 2.19347 A102 2.11428 -0.00023 0.00066 0.00018 0.00084 2.11513 A103 1.88345 0.00038 0.00003 -0.00009 -0.00006 1.88339 A104 2.28545 -0.00016 -0.00069 -0.00009 -0.00078 2.28467 A105 1.86425 0.00005 0.00002 -0.00000 0.00002 1.86427 A106 2.12731 -0.00003 0.00028 0.00015 0.00043 2.12773 A107 2.29159 -0.00002 -0.00031 -0.00012 -0.00043 2.29116 A108 1.90844 -0.00003 -0.00057 0.00029 -0.00028 1.90817 A109 1.88471 0.00003 0.00022 -0.00028 -0.00006 1.88465 A110 1.88448 0.00006 -0.00028 -0.00003 -0.00031 1.88417 A111 1.92553 -0.00017 0.00036 -0.00024 0.00012 1.92566 A112 1.92024 0.00046 -0.00055 0.00035 -0.00020 1.92004 A113 1.93942 -0.00035 0.00080 -0.00010 0.00070 1.94012 A114 1.88424 -0.00012 0.00042 0.00003 0.00046 1.88469 A115 1.93992 0.00029 -0.00098 0.00020 -0.00078 1.93914 A116 1.94488 0.00014 -0.00049 0.00003 -0.00046 1.94442 A117 1.89148 -0.00003 -0.00021 0.00004 -0.00017 1.89131 A118 1.88988 -0.00006 0.00085 -0.00002 0.00083 1.89071 A119 1.91181 -0.00023 0.00047 -0.00028 0.00018 1.91199 A120 1.89715 0.00004 -0.00030 0.00002 -0.00028 1.89687 A121 1.93265 -0.00000 0.00000 0.00002 0.00002 1.93267 A122 1.94665 0.00010 -0.00051 -0.00002 -0.00053 1.94612 A123 1.89840 -0.00002 0.00017 -0.00001 0.00017 1.89857 A124 1.88533 -0.00007 0.00038 0.00007 0.00045 1.88577 A125 1.90249 -0.00005 0.00028 -0.00008 0.00020 1.90269 A126 1.89604 0.00003 -0.00002 -0.00004 -0.00005 1.89599 A127 1.93918 -0.00005 -0.00054 -0.00004 -0.00057 1.93861 A128 1.92724 0.00022 -0.00122 -0.00016 -0.00138 1.92586 A129 1.89034 -0.00006 0.00062 -0.00015 0.00046 1.89080 A130 1.90955 -0.00009 0.00082 0.00009 0.00092 1.91047 A131 1.90096 -0.00005 0.00039 0.00029 0.00068 1.90164 A132 2.07050 -0.00011 0.00005 -0.00024 -0.00020 2.07031 A133 2.16625 0.00018 -0.00032 0.00024 -0.00008 2.16617 A134 2.04456 -0.00007 0.00017 0.00000 0.00018 2.04474 A135 2.07345 -0.00006 0.00027 -0.00005 0.00022 2.07367 A136 2.12714 0.00006 -0.00019 0.00005 -0.00015 2.12699 A137 2.08259 0.00001 -0.00007 -0.00000 -0.00007 2.08251 A138 2.09681 0.00006 -0.00009 0.00010 0.00001 2.09682 A139 2.09091 -0.00006 0.00017 -0.00006 0.00010 2.09102 A140 2.09546 0.00000 -0.00007 -0.00004 -0.00011 2.09535 A141 2.09761 -0.00000 -0.00008 -0.00004 -0.00012 2.09749 A142 2.08632 0.00002 -0.00002 0.00002 0.00001 2.08633 A143 2.09925 -0.00002 0.00009 0.00002 0.00011 2.09936 A144 2.09537 -0.00004 0.00016 -0.00003 0.00012 2.09550 A145 2.09565 0.00003 -0.00011 0.00003 -0.00008 2.09558 A146 2.09215 0.00002 -0.00005 0.00000 -0.00005 2.09211 A147 2.12172 0.00002 -0.00002 -0.00004 -0.00006 2.12167 A148 2.09102 0.00001 -0.00014 0.00002 -0.00012 2.09091 A149 2.07043 -0.00003 0.00016 0.00002 0.00017 2.07060 A150 3.24656 0.00021 -0.00453 -0.00363 -0.00812 3.23843 A151 3.04151 0.00075 0.00495 0.00456 0.00954 3.05105 D1 -0.99337 -0.00149 -0.01738 -0.01267 -0.03003 -1.02340 D2 -2.76455 -0.00207 -0.02436 -0.01380 -0.03816 -2.80271 D3 2.24831 -0.00224 -0.02234 -0.01722 -0.03957 2.20873 D4 0.36031 -0.00652 -0.01529 -0.00796 -0.02326 0.33705 D5 3.02876 -0.00424 -0.01955 -0.01199 -0.03153 2.99723 D6 -0.14616 -0.00131 0.00395 -0.00406 -0.00012 -0.14628 D7 2.67613 -0.00080 0.00046 -0.00518 -0.00474 2.67140 D8 -1.98535 -0.00077 -0.00170 -0.00365 -0.00530 -1.99065 D9 0.83694 -0.00026 -0.00519 -0.00477 -0.00992 0.82703 D10 1.11491 -0.00034 0.00130 -0.00067 0.00060 1.11552 D11 -2.34598 0.00018 -0.00220 -0.00179 -0.00401 -2.34999 D12 1.69713 0.00243 -0.01254 -0.00565 -0.01819 1.67894 D13 -1.23142 0.00161 -0.00973 -0.00201 -0.01175 -1.24317 D14 -0.98527 0.00040 -0.00777 -0.00091 -0.00866 -0.99393 D15 2.36936 -0.00042 -0.00496 0.00274 -0.00222 2.36714 D16 0.77597 -0.00481 0.02292 0.01405 0.03697 0.81294 D17 -0.53916 0.00027 0.00346 -0.00021 0.00324 -0.53591 D18 1.47784 0.00170 0.00497 0.00067 0.00564 1.48348 D19 -2.66160 0.00046 0.00469 0.00008 0.00478 -2.65682 D20 2.37207 -0.00024 0.00541 0.00218 0.00758 2.37966 D21 -1.89411 0.00119 0.00692 0.00307 0.00998 -1.88413 D22 0.24963 -0.00005 0.00664 0.00248 0.00912 0.25875 D23 -0.46914 -0.00032 -0.00014 0.00088 0.00076 -0.46838 D24 2.88661 -0.00035 0.00151 0.00161 0.00312 2.88973 D25 2.87076 0.00009 -0.00154 -0.00113 -0.00265 2.86810 D26 -0.05667 0.00006 0.00011 -0.00040 -0.00030 -0.05697 D27 0.21814 0.00026 -0.00340 -0.00199 -0.00538 0.21276 D28 -2.90683 0.00024 -0.00213 -0.00140 -0.00351 -2.91034 D29 -3.12729 -0.00014 -0.00145 0.00019 -0.00126 -3.12855 D30 0.03093 -0.00016 -0.00018 0.00078 0.00060 0.03153 D31 -2.77470 -0.00057 0.00360 0.00098 0.00459 -2.77011 D32 0.06119 0.00006 0.00002 -0.00012 -0.00009 0.06110 D33 0.54254 -0.00061 -0.00006 0.00017 0.00012 0.54266 D34 -2.90476 0.00002 -0.00363 -0.00093 -0.00456 -2.90932 D35 -0.04334 -0.00014 -0.00017 0.00060 0.00044 -0.04291 D36 3.11899 -0.00001 0.00095 -0.00028 0.00067 3.11967 D37 2.93980 -0.00031 0.00321 0.00123 0.00444 2.94424 D38 -0.18105 -0.00018 0.00433 0.00035 0.00468 -0.17637 D39 0.11445 -0.00005 0.00581 0.00327 0.00907 0.12352 D40 -2.04715 0.00012 0.00528 0.00357 0.00885 -2.03830 D41 2.15916 -0.00003 0.00581 0.00319 0.00900 2.16816 D42 -2.83452 -0.00004 0.00174 0.00243 0.00416 -2.83035 D43 1.28707 0.00014 0.00121 0.00273 0.00394 1.29101 D44 -0.78981 -0.00002 0.00174 0.00235 0.00409 -0.78572 D45 0.70800 -0.00020 -0.00966 -0.00141 -0.01108 0.69693 D46 -1.34088 -0.00204 -0.00915 -0.00166 -0.01081 -1.35169 D47 2.82259 -0.00047 -0.01015 -0.00130 -0.01146 2.81113 D48 -2.45477 0.00020 0.00169 -0.00340 -0.00172 -2.45649 D49 1.77953 -0.00164 0.00219 -0.00365 -0.00146 1.77807 D50 -0.34018 -0.00007 0.00119 -0.00329 -0.00211 -0.34229 D51 0.18378 -0.00015 0.01153 0.00179 0.01332 0.19710 D52 -3.11134 0.00032 0.00959 -0.00079 0.00881 -3.10253 D53 -2.94006 -0.00048 0.00202 0.00347 0.00547 -2.93458 D54 0.04800 -0.00001 0.00008 0.00089 0.00097 0.04897 D55 0.00705 -0.00028 -0.00954 0.00107 -0.00846 -0.00141 D56 3.12886 -0.00024 -0.00868 0.00063 -0.00804 3.12082 D57 3.12963 0.00009 0.00066 -0.00071 -0.00006 3.12957 D58 -0.03175 0.00012 0.00151 -0.00115 0.00036 -0.03138 D59 2.89731 0.00078 -0.00444 -0.00372 -0.00817 2.88914 D60 -0.04623 -0.00010 -0.00162 -0.00031 -0.00193 -0.04816 D61 -0.21766 0.00056 0.00493 -0.00398 0.00094 -0.21672 D62 3.12199 -0.00032 0.00775 -0.00056 0.00717 3.12916 D63 0.02735 0.00018 0.00255 -0.00039 0.00215 0.02950 D64 -3.13573 0.00005 -0.00067 -0.00049 -0.00116 -3.13690 D65 -3.13856 0.00037 -0.00606 -0.00019 -0.00627 3.13835 D66 -0.01846 0.00024 -0.00928 -0.00028 -0.00958 -0.02804 D67 -0.10879 0.00013 -0.00638 0.00027 -0.00611 -0.11491 D68 1.99872 0.00028 -0.00832 0.00059 -0.00773 1.99099 D69 -2.18899 0.00007 -0.00666 0.00057 -0.00609 -2.19508 D70 3.06226 -0.00011 0.00401 -0.00001 0.00401 3.06626 D71 -1.11342 0.00003 0.00208 0.00032 0.00239 -1.11102 D72 0.98206 -0.00017 0.00373 0.00030 0.00403 0.98609 D73 0.09730 0.00058 -0.00536 -0.00371 -0.00906 0.08823 D74 2.11711 0.00059 -0.00423 -0.00317 -0.00741 2.10970 D75 -2.04260 0.00050 -0.00454 -0.00351 -0.00806 -2.05065 D76 -2.99424 -0.00014 0.00141 -0.00544 -0.00402 -2.99826 D77 -0.97443 -0.00013 0.00254 -0.00490 -0.00237 -0.97679 D78 1.14905 -0.00022 0.00223 -0.00524 -0.00301 1.14604 D79 -3.10902 -0.00108 0.00403 -0.00125 0.00278 -3.10624 D80 0.00499 -0.00042 0.00714 0.00023 0.00737 0.01236 D81 -0.01109 -0.00051 -0.00186 0.00025 -0.00161 -0.01270 D82 3.10292 0.00016 0.00125 0.00172 0.00297 3.10590 D83 -0.03752 0.00059 -0.00429 0.00008 -0.00422 -0.04174 D84 3.10718 0.00095 -0.00387 -0.00057 -0.00444 3.10274 D85 -3.13807 -0.00008 0.00127 -0.00134 -0.00008 -3.13814 D86 0.00663 0.00029 0.00169 -0.00199 -0.00030 0.00633 D87 0.01121 0.00054 0.00131 0.00156 0.00287 0.01408 D88 -3.10241 -0.00014 -0.00184 0.00007 -0.00177 -3.10418 D89 3.07375 0.00074 -0.00052 0.00312 0.00260 3.07635 D90 -0.03987 0.00006 -0.00367 0.00163 -0.00204 -0.04191 D91 -0.00680 -0.00035 -0.00022 -0.00275 -0.00298 -0.00978 D92 3.12637 -0.00002 -0.00052 -0.00010 -0.00062 3.12575 D93 -3.07273 -0.00064 0.00150 -0.00428 -0.00278 -3.07551 D94 0.06044 -0.00032 0.00121 -0.00163 -0.00042 0.06002 D95 0.11535 -0.00004 0.00044 -0.00378 -0.00333 0.11202 D96 2.21093 -0.00024 0.00068 -0.00406 -0.00338 2.20755 D97 -1.97371 -0.00061 0.00160 -0.00435 -0.00275 -1.97646 D98 -3.11733 0.00026 -0.00166 -0.00196 -0.00362 -3.12095 D99 -1.02175 0.00006 -0.00142 -0.00225 -0.00367 -1.02542 D100 1.07680 -0.00031 -0.00051 -0.00254 -0.00304 1.07376 D101 1.13659 -0.00066 0.00212 0.00345 0.00558 1.14216 D102 -1.93727 -0.00068 0.00401 0.00340 0.00741 -1.92986 D103 -0.94112 0.00045 0.00203 0.00336 0.00539 -0.93573 D104 2.26821 0.00043 0.00392 0.00331 0.00723 2.27543 D105 -3.01755 0.00023 0.00057 0.00302 0.00359 -3.01396 D106 0.19178 0.00021 0.00246 0.00297 0.00542 0.19721 D107 0.00742 0.00016 0.00021 -0.00083 -0.00062 0.00680 D108 3.12586 0.00001 -0.00102 0.00017 -0.00086 3.12500 D109 -3.11561 0.00014 0.00162 -0.00017 0.00146 -3.11415 D110 0.00283 -0.00001 0.00039 0.00083 0.00122 0.00405 D111 3.09106 0.00019 -0.00825 0.00070 -0.00756 3.08351 D112 -1.09379 0.00017 -0.00700 0.00086 -0.00614 -1.09993 D113 1.03377 0.00014 -0.00848 0.00055 -0.00793 1.02583 D114 -1.05238 0.00000 -0.00894 0.00016 -0.00878 -1.06115 D115 1.04596 -0.00002 -0.00768 0.00032 -0.00736 1.03859 D116 -3.10968 -0.00005 -0.00917 0.00001 -0.00915 -3.11883 D117 1.04302 0.00004 -0.00769 0.00014 -0.00755 1.03547 D118 3.14136 0.00002 -0.00644 0.00030 -0.00614 3.13522 D119 -1.01428 -0.00001 -0.00792 -0.00001 -0.00793 -1.02221 D120 -3.07100 -0.00008 -0.01355 0.00064 -0.01291 -3.08391 D121 -1.00117 -0.00009 -0.01321 0.00087 -0.01234 -1.01351 D122 1.11524 -0.00010 -0.01311 0.00065 -0.01246 1.10278 D123 1.06260 0.00015 -0.01287 0.00099 -0.01188 1.05072 D124 3.13243 0.00015 -0.01253 0.00122 -0.01131 3.12112 D125 -1.03434 0.00014 -0.01243 0.00100 -0.01143 -1.04577 D126 -1.01230 0.00015 -0.01441 0.00133 -0.01309 -1.02539 D127 1.05753 0.00015 -0.01407 0.00155 -0.01252 1.04501 D128 -3.10924 0.00014 -0.01397 0.00133 -0.01264 -3.12188 D129 -3.01642 0.00005 -0.00265 0.00123 -0.00142 -3.01785 D130 -0.94004 0.00007 -0.00285 0.00126 -0.00158 -0.94163 D131 1.19168 0.00006 -0.00303 0.00119 -0.00184 1.18984 D132 -0.93520 -0.00001 -0.00347 0.00132 -0.00215 -0.93735 D133 1.14118 0.00001 -0.00367 0.00135 -0.00231 1.13887 D134 -3.01028 0.00000 -0.00385 0.00128 -0.00257 -3.01285 D135 1.18693 -0.00003 -0.00154 0.00121 -0.00034 1.18659 D136 -3.01987 -0.00001 -0.00174 0.00124 -0.00050 -3.02037 D137 -0.88815 -0.00002 -0.00192 0.00116 -0.00076 -0.88890 D138 0.00261 -0.00017 -0.00242 0.00092 -0.00150 0.00111 D139 -3.11502 -0.00002 0.00116 0.00103 0.00218 -3.11284 D140 3.12212 -0.00013 -0.00146 0.00043 -0.00102 3.12110 D141 0.00449 0.00002 0.00212 0.00054 0.00266 0.00715 D142 -3.02442 -0.00006 0.00378 -0.00309 0.00069 -3.02373 D143 -0.95767 0.00001 0.00307 -0.00273 0.00035 -0.95733 D144 1.18119 -0.00003 0.00345 -0.00285 0.00060 1.18179 D145 1.15896 -0.00020 0.00577 -0.00351 0.00226 1.16122 D146 -3.05748 -0.00013 0.00506 -0.00314 0.00192 -3.05557 D147 -0.91861 -0.00017 0.00543 -0.00327 0.00217 -0.91645 D148 -0.95243 0.00002 0.00341 -0.00305 0.00036 -0.95207 D149 1.11432 0.00009 0.00270 -0.00269 0.00001 1.11433 D150 -3.03000 0.00005 0.00308 -0.00281 0.00026 -3.02974 D151 3.13307 0.00001 0.00989 -0.00098 0.00891 -3.14120 D152 -1.06683 0.00005 0.00898 -0.00084 0.00813 -1.05870 D153 1.04862 0.00014 0.00800 -0.00080 0.00719 1.05582 D154 -1.01840 -0.00016 0.00857 -0.00179 0.00678 -1.01163 D155 1.06488 -0.00012 0.00765 -0.00166 0.00600 1.07087 D156 -3.10285 -0.00003 0.00667 -0.00162 0.00506 -3.09780 D157 1.06993 -0.00010 0.00995 -0.00181 0.00814 1.07807 D158 -3.12998 -0.00006 0.00904 -0.00167 0.00736 -3.12261 D159 -1.01452 0.00003 0.00805 -0.00163 0.00642 -1.00810 D160 3.13259 -0.00011 0.00466 -0.00121 0.00344 3.13604 D161 -1.06498 -0.00019 0.00599 -0.00153 0.00446 -1.06052 D162 1.05382 -0.00015 0.00416 -0.00143 0.00273 1.05655 D163 1.01848 0.00011 0.00473 -0.00005 0.00468 1.02316 D164 3.10409 0.00003 0.00607 -0.00037 0.00570 3.10979 D165 -1.06030 0.00008 0.00424 -0.00028 0.00397 -1.05633 D166 -1.07839 0.00001 0.00428 -0.00034 0.00395 -1.07445 D167 1.00721 -0.00007 0.00562 -0.00065 0.00497 1.01218 D168 3.12601 -0.00002 0.00379 -0.00056 0.00323 3.12925 D169 0.00012 0.00004 -0.00089 0.00289 0.00200 0.00212 D170 -3.13195 -0.00033 -0.00057 -0.00010 -0.00067 -3.13262 D171 -3.13795 0.00045 -0.00042 0.00216 0.00174 -3.13621 D172 0.01316 0.00008 -0.00009 -0.00083 -0.00092 0.01223 D173 3.12891 -0.00017 0.00161 0.00041 0.00202 3.13093 D174 -1.08205 -0.00011 0.00105 0.00059 0.00164 -1.08041 D175 1.05574 -0.00010 0.00060 0.00039 0.00100 1.05674 D176 1.05856 -0.00008 0.00147 0.00072 0.00219 1.06075 D177 3.13078 -0.00003 0.00091 0.00090 0.00181 3.13259 D178 -1.01461 -0.00001 0.00046 0.00070 0.00116 -1.01345 D179 -1.08738 0.00016 0.00060 0.00077 0.00136 -1.08602 D180 0.98484 0.00022 0.00003 0.00095 0.00098 0.98582 D181 3.12264 0.00023 -0.00041 0.00075 0.00034 3.12297 D182 -3.11700 -0.00001 0.00245 -0.00135 0.00110 -3.11591 D183 -1.03258 -0.00002 0.00248 -0.00134 0.00114 -1.03144 D184 1.08939 -0.00001 0.00248 -0.00143 0.00105 1.09044 D185 -1.03221 -0.00013 0.00210 -0.00131 0.00080 -1.03141 D186 1.05221 -0.00014 0.00213 -0.00129 0.00084 1.05305 D187 -3.10900 -0.00013 0.00213 -0.00139 0.00075 -3.10825 D188 1.10248 0.00010 0.00219 -0.00109 0.00110 1.10359 D189 -3.09628 0.00009 0.00222 -0.00108 0.00115 -3.09513 D190 -0.97431 0.00010 0.00223 -0.00117 0.00105 -0.97325 D191 -3.11375 0.00012 -0.00140 -0.00239 -0.00379 -3.11754 D192 -1.03599 0.00004 -0.00097 -0.00263 -0.00360 -1.03959 D193 1.07529 0.00009 -0.00166 -0.00239 -0.00405 1.07124 D194 1.08784 -0.00014 -0.00022 -0.00293 -0.00316 1.08469 D195 -3.11758 -0.00022 0.00021 -0.00317 -0.00296 -3.12055 D196 -1.00630 -0.00018 -0.00048 -0.00293 -0.00342 -1.00971 D197 -1.04991 -0.00001 -0.00084 -0.00281 -0.00365 -1.05356 D198 1.02784 -0.00009 -0.00041 -0.00304 -0.00346 1.02439 D199 3.13913 -0.00004 -0.00110 -0.00281 -0.00391 3.13522 D200 0.04699 -0.00004 0.00215 0.00006 0.00221 0.04920 D201 -3.08988 -0.00002 0.00163 0.00016 0.00179 -3.08809 D202 3.12557 -0.00002 0.00037 0.00012 0.00049 3.12606 D203 -0.01130 -0.00000 -0.00014 0.00022 0.00007 -0.01123 D204 3.08579 0.00002 -0.00181 -0.00013 -0.00194 3.08385 D205 -0.05088 0.00004 -0.00235 0.00001 -0.00234 -0.05322 D206 0.01101 0.00001 0.00006 -0.00017 -0.00011 0.01090 D207 -3.12566 0.00003 -0.00049 -0.00003 -0.00052 -3.12618 D208 -3.13952 -0.00001 0.00061 -0.00005 0.00056 -3.13895 D209 0.00425 -0.00001 0.00037 -0.00020 0.00017 0.00442 D210 0.00682 0.00001 0.00009 0.00005 0.00014 0.00696 D211 -3.13260 0.00000 -0.00016 -0.00010 -0.00025 -3.13285 D212 3.14132 0.00003 -0.00096 0.00025 -0.00071 3.14062 D213 0.00350 0.00002 -0.00050 0.00012 -0.00037 0.00312 D214 0.00190 0.00002 -0.00121 0.00011 -0.00110 0.00080 D215 -3.13593 0.00002 -0.00074 -0.00002 -0.00077 -3.13669 D216 3.13535 -0.00002 0.00034 0.00004 0.00037 3.13572 D217 -0.00375 -0.00002 0.00042 -0.00008 0.00033 -0.00342 D218 -0.00248 -0.00002 0.00081 -0.00009 0.00071 -0.00176 D219 -3.14158 -0.00002 0.00088 -0.00021 0.00067 -3.14091 D220 -0.00374 -0.00000 -0.00020 0.00011 -0.00008 -0.00382 D221 3.13299 -0.00002 0.00034 -0.00003 0.00031 3.13330 D222 3.14034 -0.00000 -0.00012 -0.00001 -0.00013 3.14021 D223 -0.00612 -0.00002 0.00042 -0.00015 0.00027 -0.00584 Item Value Threshold Converged? Maximum Force 0.006519 0.000450 NO RMS Force 0.000729 0.000300 NO Maximum Displacement 0.134982 0.001800 NO RMS Displacement 0.016389 0.001200 NO Predicted change in Energy=-1.408032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.760807 -0.667191 0.130128 2 16 0 -1.701136 0.574254 -1.525078 3 16 0 -4.462595 -0.319886 0.017813 4 16 0 -3.671470 0.981667 1.371183 5 16 0 -1.900403 0.060709 1.911103 6 7 0 1.753447 -0.254968 1.147790 7 7 0 0.840698 -1.637454 2.573865 8 7 0 1.604907 -0.629978 -1.334664 9 7 0 0.305424 -2.075440 -2.324176 10 7 0 1.347206 1.721740 -0.439147 11 7 0 0.058511 3.470514 -0.150149 12 5 0 2.124953 0.358075 -0.238585 13 6 0 0.649576 -1.038461 1.358679 14 6 0 2.589136 -0.310336 2.258775 15 1 0 3.518158 0.248139 2.309065 16 6 0 2.022644 -1.163482 3.148481 17 1 0 2.360181 -1.490111 4.125352 18 6 0 0.100721 -2.788564 3.185948 19 6 0 -0.876844 -3.399650 2.176424 20 1 0 -1.349166 -4.273879 2.651469 21 1 0 -1.660590 -2.696658 1.864687 22 1 0 -0.323305 -3.741836 1.286607 23 6 0 -0.612691 -2.321622 4.464597 24 1 0 -1.102825 -3.186923 4.936766 25 1 0 0.115393 -1.905913 5.181265 26 1 0 -1.370149 -1.560226 4.234775 27 6 0 1.136472 -3.876997 3.543925 28 1 0 0.594048 -4.776042 3.875066 29 1 0 1.744332 -4.136606 2.662468 30 1 0 1.802787 -3.567890 4.361636 31 6 0 0.405858 -1.268494 -1.231906 32 6 0 2.227641 -0.990088 -2.524972 33 1 0 3.193067 -0.588368 -2.816188 34 6 0 1.421106 -1.891805 -3.144406 35 1 0 1.550012 -2.431877 -4.076008 36 6 0 -0.800968 -3.006727 -2.700676 37 6 0 -1.853215 -3.111181 -1.589838 38 1 0 -2.563189 -3.899849 -1.885638 39 1 0 -1.395672 -3.397645 -0.632641 40 1 0 -2.407900 -2.172976 -1.458041 41 6 0 -1.466231 -2.485283 -3.986815 42 1 0 -2.283847 -3.165793 -4.271850 43 1 0 -1.881447 -1.481327 -3.807740 44 1 0 -0.749999 -2.438399 -4.822558 45 6 0 -0.185871 -4.401257 -2.928438 46 1 0 -0.986521 -5.106100 -3.201966 47 1 0 0.557167 -4.398152 -3.739787 48 1 0 0.297608 -4.756765 -2.003998 49 6 0 0.564046 2.369009 0.427598 50 1 0 0.356399 2.032281 1.438182 51 6 0 1.330395 2.429297 -1.627112 52 1 0 1.896768 2.091769 -2.491439 53 6 0 0.527773 3.519635 -1.454897 54 1 0 0.245839 4.314947 -2.135814 55 6 0 -0.923977 4.441515 0.429462 56 6 0 -1.179959 4.088322 1.897019 57 1 0 -1.894001 4.819805 2.302781 58 1 0 -1.620836 3.083597 1.992002 59 1 0 -0.253566 4.142107 2.491098 60 6 0 -0.321302 5.850516 0.316683 61 1 0 -1.022764 6.570632 0.763510 62 1 0 0.637217 5.908680 0.855083 63 1 0 -0.160660 6.137808 -0.733783 64 6 0 -2.230503 4.330600 -0.374120 65 1 0 -2.953146 5.058046 0.027159 66 1 0 -2.061792 4.560632 -1.438408 67 1 0 -2.647023 3.314715 -0.289361 68 6 0 3.727677 0.578155 -0.356680 69 6 0 4.568467 -0.557624 -0.359704 70 1 0 4.110672 -1.554783 -0.329428 71 6 0 5.961264 -0.444675 -0.394947 72 1 0 6.584956 -1.342723 -0.398846 73 6 0 6.557667 0.825408 -0.423176 74 1 0 7.646261 0.920794 -0.449874 75 6 0 5.749734 1.966899 -0.411911 76 1 0 6.205437 2.960690 -0.428144 77 6 0 4.351638 1.839058 -0.376752 78 1 0 3.741688 2.748457 -0.360632 79 16 0 -3.752186 0.377932 -1.792494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0862642 0.0721581 0.0623686 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7414.3673249844 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187312 LenP2D= 359549. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.46D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002837 -0.001823 -0.003060 Ang= 0.52 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73270092. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 4050. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3945 2210. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 4050. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 4844 2969. Error on total polarization charges = 0.02438 SCF Done: E(RMN15L) = -4904.30977321 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187312 LenP2D= 359549. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.002038212 -0.000394652 -0.000545742 2 16 -0.004070673 -0.002884692 0.000847360 3 16 0.000467235 -0.000976174 -0.002058061 4 16 0.001441716 0.001217836 0.001715187 5 16 -0.002116604 -0.001494357 -0.000048042 6 7 -0.000161936 0.000482772 0.000610775 7 7 0.000494162 0.000034472 -0.001473574 8 7 0.000913650 0.001027234 0.000373180 9 7 -0.000071196 0.000076772 -0.001217076 10 7 0.000176202 -0.000369729 -0.000204532 11 7 0.000654771 -0.000697206 -0.000253755 12 5 0.000831912 -0.000625345 0.000053741 13 6 -0.000505559 0.001271921 0.000330379 14 6 0.000440817 -0.000851829 -0.000386712 15 1 0.000098329 0.000200495 -0.000143349 16 6 -0.000258606 0.000054829 0.000462025 17 1 -0.000185440 0.000076560 0.000016470 18 6 -0.000275498 -0.000158567 0.000637889 19 6 -0.000094678 0.000618396 0.000090321 20 1 -0.000124169 0.000033560 -0.000131408 21 1 -0.000065411 -0.000264102 -0.000383141 22 1 0.000254031 -0.000271445 0.000088262 23 6 0.000903848 -0.000015252 -0.000172400 24 1 -0.000232885 0.000062850 0.000518601 25 1 -0.000115528 -0.000120951 -0.000149883 26 1 -0.000368051 -0.000300781 -0.000250926 27 6 -0.000088887 -0.000870616 0.000247205 28 1 0.000038387 0.000105658 -0.000067005 29 1 0.000180491 0.000092988 0.000038126 30 1 -0.000057567 0.000497344 0.000161293 31 6 -0.000056221 -0.000378320 0.000448398 32 6 -0.000718585 0.000320806 -0.000248769 33 1 0.000179793 0.000112381 -0.000097697 34 6 -0.000285105 -0.000121796 0.000763258 35 1 -0.000067172 -0.000195844 -0.000137142 36 6 0.000038744 -0.000580920 0.000547936 37 6 0.001211214 0.000077499 0.000005047 38 1 -0.000248509 -0.000217689 0.000004323 39 1 -0.000182472 0.000449225 0.000427094 40 1 -0.000468280 -0.000032536 -0.000523865 41 6 -0.000180651 0.000499781 0.000265126 42 1 0.000011633 -0.000088528 0.000262009 43 1 -0.000076662 -0.000391009 -0.000359416 44 1 0.000326105 0.000202366 -0.000015279 45 6 -0.000652665 -0.000283979 -0.000455407 46 1 0.000003249 0.000150423 -0.000106695 47 1 0.000316904 -0.000120064 0.000037288 48 1 0.000193624 0.000172063 0.000324298 49 6 -0.000235006 0.000712326 0.000083967 50 1 -0.000106606 -0.000181664 0.000097026 51 6 0.000063975 -0.000009964 -0.000055442 52 1 0.000058566 0.000032562 0.000117962 53 6 -0.000328248 0.000406604 -0.000100106 54 1 -0.000055616 -0.000072951 -0.000120307 55 6 -0.000397060 0.000084126 -0.000040819 56 6 0.000202682 -0.000125611 -0.000379762 57 1 0.000069437 0.000083076 -0.000065590 58 1 -0.000106028 0.000265413 0.000192002 59 1 -0.000149672 0.000350761 0.000137547 60 6 0.000005772 -0.000365566 0.000395133 61 1 -0.000163097 -0.000042439 -0.000186908 62 1 0.000020421 0.000288895 0.000004386 63 1 0.000140087 -0.000016356 -0.000216645 64 6 0.000282118 0.000403710 -0.000452685 65 1 -0.000058162 -0.000111717 -0.000000929 66 1 0.000064051 -0.000132054 -0.000288683 67 1 0.000103327 -0.000190012 -0.000270370 68 6 -0.000406567 0.000025798 -0.000308865 69 6 0.000023403 0.000156098 -0.000236191 70 1 -0.000074675 -0.000113776 0.000251205 71 6 -0.000041717 0.000023848 -0.000123511 72 1 0.000145635 0.000131798 0.000219174 73 6 -0.000173268 -0.000147243 0.000074361 74 1 0.000214223 0.000158958 -0.000085983 75 6 -0.000142112 -0.000225280 0.000164444 76 1 0.000013628 0.000167490 -0.000215751 77 6 0.000415166 0.000148101 0.000146739 78 1 -0.000252023 -0.000013137 -0.000227043 79 16 0.001381347 0.003176358 0.001645929 ------------------------------------------------------------------- Cartesian Forces: Max 0.004070673 RMS 0.000618512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007502221 RMS 0.000972705 Search for a local minimum. Step number 42 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= -1.38D-04 DEPred=-1.41D-04 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 4.2426D-01 3.5141D-01 Trust test= 9.80D-01 RLast= 1.17D-01 DXMaxT set to 3.51D-01 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 -1 1 ITU= 1 0 1 -1 1 0 -1 1 -1 0 0 0 -1 1 -1 0 1 0 0 -1 ITU= 1 0 Eigenvalues --- 0.00285 0.00333 0.00336 0.00364 0.00415 Eigenvalues --- 0.00426 0.00443 0.00500 0.00544 0.00576 Eigenvalues --- 0.00627 0.00822 0.00899 0.01109 0.01238 Eigenvalues --- 0.01311 0.01347 0.01480 0.01518 0.01739 Eigenvalues --- 0.01836 0.01888 0.02037 0.02149 0.02211 Eigenvalues --- 0.02234 0.02248 0.02282 0.02308 0.02322 Eigenvalues --- 0.02337 0.02373 0.02474 0.02480 0.02510 Eigenvalues --- 0.02525 0.02573 0.02594 0.02614 0.02663 Eigenvalues --- 0.02846 0.03334 0.03625 0.04308 0.04537 Eigenvalues --- 0.04737 0.04834 0.04970 0.05203 0.05365 Eigenvalues --- 0.05401 0.05481 0.05519 0.05536 0.05547 Eigenvalues --- 0.05575 0.05604 0.05605 0.05638 0.05687 Eigenvalues --- 0.05761 0.05779 0.05788 0.05821 0.05859 Eigenvalues --- 0.05866 0.05887 0.05917 0.05971 0.06064 Eigenvalues --- 0.06139 0.06251 0.06335 0.06546 0.07302 Eigenvalues --- 0.07536 0.08625 0.09837 0.11536 0.12133 Eigenvalues --- 0.13792 0.14188 0.14681 0.15254 0.15373 Eigenvalues --- 0.15576 0.15608 0.15785 0.15848 0.15945 Eigenvalues --- 0.15959 0.15976 0.15982 0.15991 0.15996 Eigenvalues --- 0.15997 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16003 0.16006 Eigenvalues --- 0.16007 0.16010 0.16017 0.16020 0.16029 Eigenvalues --- 0.16041 0.16059 0.16067 0.16111 0.16149 Eigenvalues --- 0.16215 0.16301 0.16322 0.16535 0.16719 Eigenvalues --- 0.17087 0.17134 0.17709 0.18035 0.18958 Eigenvalues --- 0.19953 0.21084 0.22003 0.22020 0.22290 Eigenvalues --- 0.22747 0.22898 0.23061 0.23469 0.23562 Eigenvalues --- 0.23778 0.24004 0.24450 0.24914 0.24955 Eigenvalues --- 0.25547 0.26256 0.26836 0.27192 0.28022 Eigenvalues --- 0.29155 0.29189 0.29304 0.29624 0.29827 Eigenvalues --- 0.29966 0.30103 0.30171 0.30368 0.31106 Eigenvalues --- 0.31465 0.32238 0.32627 0.33206 0.33548 Eigenvalues --- 0.36317 0.38304 0.40753 0.41756 0.42336 Eigenvalues --- 0.42821 0.44339 0.44424 0.46573 0.46731 Eigenvalues --- 0.47143 0.48003 0.48429 0.48933 0.49322 Eigenvalues --- 0.49918 0.50859 0.51031 0.51048 0.51161 Eigenvalues --- 0.51273 0.51308 0.51326 0.51339 0.51341 Eigenvalues --- 0.51351 0.51355 0.51361 0.51384 0.51394 Eigenvalues --- 0.51405 0.51411 0.51433 0.51443 0.51452 Eigenvalues --- 0.51468 0.51495 0.51531 0.51557 0.51670 Eigenvalues --- 0.51775 0.51824 0.51985 0.53592 0.54144 Eigenvalues --- 0.55109 0.56173 0.56588 0.57244 0.57606 Eigenvalues --- 0.57611 0.57635 0.57662 0.57673 0.57695 Eigenvalues --- 0.57703 0.57733 0.57744 0.57812 0.57899 Eigenvalues --- 0.58548 0.67171 0.90279 0.98867 2.04818 Eigenvalues --- 10.64506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.50559160D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.33080 -0.17663 -1.80807 1.23407 1.15813 RFO-DIIS coefs: -2.00000 1.26169 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01093422 RMS(Int)= 0.00004396 Iteration 2 RMS(Cart)= 0.00006704 RMS(Int)= 0.00000840 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29476 -0.00230 0.00116 0.00087 0.00202 4.29678 R2 4.22572 0.00002 0.00199 -0.00271 -0.00072 4.22500 R3 3.60356 0.00030 0.00058 0.00108 0.00165 3.60521 R4 3.57444 0.00047 0.00039 0.00168 0.00208 3.57651 R5 3.92629 -0.00329 -0.00523 -0.00138 -0.00661 3.91969 R6 3.85037 0.00025 0.00315 -0.00529 -0.00214 3.84823 R7 3.90783 -0.00096 -0.00345 0.00166 -0.00179 3.90604 R8 2.94935 0.00124 0.00063 -0.00020 0.00043 2.94978 R9 2.58890 0.00080 0.00005 -0.00022 -0.00017 2.58873 R10 2.62919 -0.00044 -0.00042 0.00011 -0.00030 2.62888 R11 2.58554 -0.00116 -0.00106 0.00044 -0.00062 2.58492 R12 2.64010 -0.00007 -0.00009 -0.00013 -0.00023 2.63987 R13 2.83287 0.00074 0.00109 -0.00039 0.00070 2.83356 R14 2.95673 -0.00010 -0.00100 -0.00027 -0.00127 2.95546 R15 2.57446 0.00126 0.00079 -0.00024 0.00056 2.57502 R16 2.62822 -0.00045 -0.00064 0.00029 -0.00034 2.62788 R17 2.57329 -0.00019 -0.00040 -0.00002 -0.00043 2.57287 R18 2.63970 -0.00055 -0.00043 -0.00013 -0.00057 2.63913 R19 2.82396 0.00035 0.00085 -0.00100 -0.00015 2.82381 R20 2.99073 0.00111 0.00067 -0.00011 0.00056 2.99128 R21 2.52372 0.00087 -0.00013 -0.00011 -0.00024 2.52348 R22 2.61314 0.00014 -0.00003 0.00021 0.00017 2.61332 R23 2.53721 0.00156 0.00021 -0.00032 -0.00012 2.53710 R24 2.62188 -0.00075 -0.00037 0.00010 -0.00027 2.62161 R25 2.83086 0.00041 0.00010 -0.00033 -0.00024 2.83062 R26 3.06527 0.00012 0.00011 0.00027 0.00039 3.06565 R27 2.05060 0.00027 0.00035 -0.00027 0.00008 2.05068 R28 2.56359 0.00065 0.00055 -0.00014 0.00041 2.56400 R29 2.04832 0.00013 0.00033 -0.00028 0.00005 2.04838 R30 2.89578 -0.00018 0.00005 -0.00002 0.00003 2.89581 R31 2.90424 -0.00026 -0.00044 0.00010 -0.00034 2.90390 R32 2.91876 0.00022 0.00027 -0.00021 0.00006 2.91882 R33 2.08130 -0.00009 -0.00013 -0.00006 -0.00019 2.08111 R34 2.07495 0.00044 0.00034 -0.00025 0.00009 2.07504 R35 2.08322 0.00029 0.00039 -0.00023 0.00016 2.08338 R36 2.08035 0.00053 0.00051 -0.00013 0.00039 2.08074 R37 2.08430 -0.00008 0.00000 -0.00004 -0.00004 2.08427 R38 2.07550 0.00051 0.00033 -0.00011 0.00022 2.07572 R39 2.08055 -0.00011 -0.00009 -0.00004 -0.00013 2.08042 R40 2.08201 0.00017 0.00014 -0.00006 0.00008 2.08209 R41 2.07713 0.00050 0.00051 -0.00023 0.00029 2.07742 R42 2.05123 0.00023 0.00039 -0.00027 0.00012 2.05135 R43 2.56842 0.00037 0.00038 -0.00012 0.00026 2.56868 R44 2.04944 0.00003 0.00021 -0.00019 0.00002 2.04946 R45 2.89819 -0.00034 -0.00026 -0.00005 -0.00031 2.89788 R46 2.90836 -0.00024 -0.00032 -0.00027 -0.00060 2.90776 R47 2.91222 -0.00025 -0.00024 -0.00022 -0.00046 2.91177 R48 2.08175 0.00018 0.00015 -0.00010 0.00005 2.08180 R49 2.07666 0.00064 0.00057 -0.00001 0.00056 2.07722 R50 2.07463 0.00070 0.00047 0.00015 0.00063 2.07526 R51 2.08113 0.00021 0.00019 -0.00009 0.00010 2.08123 R52 2.08076 0.00033 0.00060 -0.00053 0.00007 2.08083 R53 2.08183 0.00032 0.00007 0.00008 0.00016 2.08199 R54 2.08098 -0.00018 -0.00022 -0.00002 -0.00024 2.08075 R55 2.07904 0.00028 0.00047 -0.00012 0.00035 2.07940 R56 2.08276 0.00028 0.00029 -0.00023 0.00006 2.08282 R57 2.05084 0.00007 0.00028 -0.00020 0.00009 2.05092 R58 2.05430 0.00005 0.00018 -0.00027 -0.00009 2.05421 R59 2.57911 -0.00044 0.00031 -0.00001 0.00031 2.57942 R60 2.04899 0.00014 0.00027 -0.00027 -0.00001 2.04898 R61 2.89319 0.00015 0.00006 -0.00024 -0.00017 2.89302 R62 2.90380 -0.00005 -0.00003 -0.00002 -0.00005 2.90375 R63 2.90616 0.00005 -0.00004 -0.00009 -0.00013 2.90603 R64 2.07833 -0.00004 -0.00005 -0.00008 -0.00013 2.07820 R65 2.08116 0.00006 0.00027 -0.00008 0.00019 2.08135 R66 2.08215 0.00034 0.00025 -0.00008 0.00016 2.08232 R67 2.07893 0.00023 0.00024 -0.00008 0.00016 2.07910 R68 2.08043 0.00029 0.00023 -0.00007 0.00016 2.08059 R69 2.08026 0.00023 0.00020 -0.00011 0.00009 2.08035 R70 2.08077 0.00007 -0.00005 -0.00007 -0.00012 2.08065 R71 2.08221 0.00026 0.00012 -0.00010 0.00002 2.08223 R72 2.08101 -0.00016 0.00056 -0.00016 0.00040 2.08142 R73 2.67042 0.00013 0.00005 -0.00003 0.00003 2.67045 R74 2.65882 0.00013 0.00015 -0.00003 0.00013 2.65894 R75 2.07424 0.00028 0.00035 -0.00023 0.00012 2.07436 R76 2.64149 0.00016 0.00009 -0.00002 0.00007 2.64156 R77 2.06620 0.00029 0.00039 -0.00025 0.00014 2.06634 R78 2.65209 0.00003 -0.00003 -0.00008 -0.00012 2.65197 R79 2.06564 0.00027 0.00035 -0.00024 0.00011 2.06575 R80 2.64284 0.00007 0.00005 -0.00007 -0.00002 2.64281 R81 2.06625 0.00027 0.00035 -0.00023 0.00012 2.06637 R82 2.65387 -0.00007 -0.00012 -0.00001 -0.00013 2.65374 R83 2.06949 0.00033 0.00039 -0.00026 0.00014 2.06963 A1 1.76337 -0.00411 0.00130 -0.00615 -0.00484 1.75853 A2 2.65000 0.00293 0.00059 -0.00055 0.00003 2.65003 A3 1.47506 0.00339 0.00049 0.00189 0.00237 1.47743 A4 1.49791 0.00358 0.00107 0.00552 0.00661 1.50453 A5 1.51661 -0.00196 -0.00036 0.00053 0.00018 1.51679 A6 2.03820 -0.00750 0.00345 0.00057 0.00402 2.04222 A7 1.79412 0.00551 0.00106 0.00255 0.00361 1.79773 A8 1.95356 -0.00362 0.00128 0.00088 0.00215 1.95571 A9 2.15696 0.00031 -0.00044 0.00112 0.00068 2.15764 A10 2.19195 -0.00014 0.00021 -0.00086 -0.00065 2.19129 A11 1.91590 -0.00030 -0.00032 0.00034 0.00002 1.91592 A12 1.91235 0.00036 0.00027 0.00022 0.00050 1.91285 A13 2.25216 -0.00122 -0.00132 0.00027 -0.00103 2.25113 A14 2.10619 0.00086 0.00037 -0.00004 0.00035 2.10654 A15 2.13610 0.00050 -0.00040 0.00036 0.00004 2.13613 A16 2.23221 -0.00039 0.00023 -0.00053 -0.00026 2.23195 A17 1.91483 -0.00010 -0.00003 0.00020 0.00019 1.91502 A18 1.91154 0.00032 0.00023 0.00038 0.00065 1.91219 A19 2.24720 -0.00039 -0.00003 -0.00050 -0.00047 2.24673 A20 2.12389 0.00007 -0.00007 -0.00001 -0.00002 2.12387 A21 2.24407 0.00335 0.00004 -0.00000 0.00005 2.24413 A22 2.16004 -0.00297 -0.00008 -0.00008 -0.00014 2.15989 A23 1.87804 -0.00034 0.00011 0.00001 0.00012 1.87816 A24 1.88216 0.00022 0.00017 0.00021 0.00038 1.88255 A25 2.22967 0.00128 -0.00026 -0.00040 -0.00066 2.22902 A26 2.16848 -0.00147 0.00036 0.00019 0.00056 2.16904 A27 1.87037 -0.00178 -0.00051 0.00087 0.00037 1.87074 A28 1.91139 0.00274 -0.00075 0.00006 -0.00068 1.91071 A29 1.93174 0.00008 0.00032 -0.00103 -0.00072 1.93102 A30 1.86712 0.00125 0.00086 0.00064 0.00150 1.86862 A31 1.94238 0.00080 0.00088 -0.00027 0.00061 1.94299 A32 1.93846 -0.00296 -0.00080 -0.00018 -0.00098 1.93748 A33 1.96646 0.00180 0.00127 -0.00042 0.00085 1.96731 A34 2.43527 -0.00185 -0.00105 0.00072 -0.00031 2.43496 A35 1.84891 0.00015 0.00034 -0.00046 -0.00012 1.84878 A36 2.13030 -0.00006 0.00021 -0.00042 -0.00021 2.13009 A37 1.87329 0.00010 0.00021 -0.00010 0.00012 1.87341 A38 2.27941 -0.00004 -0.00043 0.00051 0.00008 2.27949 A39 1.87223 -0.00032 -0.00048 -0.00006 -0.00055 1.87169 A40 2.13163 0.00013 0.00007 0.00002 0.00009 2.13172 A41 2.27908 0.00019 0.00044 0.00001 0.00046 2.27954 A42 1.93063 -0.00016 -0.00026 -0.00000 -0.00026 1.93037 A43 1.91297 -0.00004 0.00011 0.00021 0.00031 1.91329 A44 1.88046 0.00029 0.00001 0.00041 0.00043 1.88088 A45 1.95319 -0.00008 -0.00058 0.00053 -0.00005 1.95313 A46 1.87492 -0.00003 0.00056 -0.00095 -0.00038 1.87454 A47 1.90982 0.00005 0.00020 -0.00023 -0.00003 1.90979 A48 1.88175 -0.00013 -0.00033 -0.00020 -0.00054 1.88121 A49 1.96825 -0.00005 -0.00036 0.00105 0.00069 1.96894 A50 1.91263 0.00038 0.00130 -0.00040 0.00090 1.91353 A51 1.90133 0.00003 -0.00017 -0.00021 -0.00038 1.90095 A52 1.89346 -0.00006 0.00020 -0.00026 -0.00006 1.89340 A53 1.90496 -0.00017 -0.00063 -0.00001 -0.00064 1.90432 A54 1.90149 0.00010 0.00010 0.00037 0.00047 1.90196 A55 1.92696 0.00011 0.00017 -0.00034 -0.00017 1.92679 A56 1.93550 0.00012 0.00051 0.00028 0.00079 1.93629 A57 1.88753 -0.00011 -0.00045 0.00003 -0.00043 1.88710 A58 1.90455 -0.00009 -0.00005 -0.00042 -0.00047 1.90408 A59 1.90703 -0.00014 -0.00031 0.00009 -0.00022 1.90681 A60 1.89101 0.00003 0.00016 -0.00038 -0.00022 1.89079 A61 1.92901 0.00012 0.00028 0.00034 0.00063 1.92964 A62 1.96141 0.00020 -0.00023 0.00060 0.00037 1.96178 A63 1.89656 -0.00006 0.00017 -0.00030 -0.00013 1.89643 A64 1.88026 -0.00014 -0.00007 -0.00036 -0.00044 1.87982 A65 1.90392 -0.00015 -0.00030 0.00004 -0.00026 1.90366 A66 2.03552 0.00179 0.00181 -0.00069 0.00115 2.03667 A67 2.37529 -0.00129 -0.00186 0.00091 -0.00096 2.37433 A68 1.85683 -0.00033 -0.00018 -0.00033 -0.00054 1.85629 A69 2.13179 0.00004 0.00034 -0.00035 -0.00001 2.13178 A70 1.87144 0.00003 -0.00001 -0.00008 -0.00010 1.87134 A71 2.27976 -0.00006 -0.00029 0.00040 0.00011 2.27988 A72 1.86875 0.00009 -0.00001 -0.00017 -0.00019 1.86856 A73 2.13396 -0.00015 -0.00018 -0.00055 -0.00072 2.13325 A74 2.28015 0.00006 0.00022 0.00070 0.00093 2.28108 A75 1.94758 -0.00040 0.00030 -0.00125 -0.00094 1.94664 A76 1.89593 0.00013 -0.00002 0.00012 0.00010 1.89603 A77 1.88143 0.00029 0.00001 0.00004 0.00004 1.88147 A78 1.90900 0.00033 -0.00020 0.00197 0.00177 1.91077 A79 1.89575 0.00009 0.00045 -0.00000 0.00045 1.89620 A80 1.93437 -0.00046 -0.00054 -0.00095 -0.00149 1.93288 A81 1.87178 0.00032 0.00015 0.00067 0.00082 1.87260 A82 1.94227 0.00004 0.00093 -0.00099 -0.00007 1.94220 A83 1.95563 -0.00010 -0.00017 0.00039 0.00022 1.95585 A84 1.89188 -0.00011 -0.00031 0.00022 -0.00009 1.89179 A85 1.89486 -0.00014 -0.00035 -0.00031 -0.00067 1.89420 A86 1.90558 -0.00001 -0.00028 0.00004 -0.00024 1.90534 A87 1.90482 -0.00031 -0.00082 0.00010 -0.00072 1.90410 A88 1.91348 0.00074 0.00152 0.00084 0.00236 1.91584 A89 1.94696 -0.00039 -0.00015 -0.00119 -0.00134 1.94562 A90 1.90238 -0.00014 -0.00045 0.00031 -0.00014 1.90224 A91 1.88875 0.00019 -0.00009 0.00006 -0.00003 1.88872 A92 1.90682 -0.00010 -0.00005 -0.00011 -0.00016 1.90667 A93 1.90256 -0.00015 0.00020 -0.00056 -0.00036 1.90220 A94 1.95628 0.00012 -0.00037 0.00019 -0.00018 1.95609 A95 1.92092 0.00044 0.00048 0.00086 0.00135 1.92226 A96 1.88564 -0.00009 -0.00012 -0.00040 -0.00053 1.88512 A97 1.89739 -0.00013 0.00009 -0.00018 -0.00009 1.89730 A98 1.89991 -0.00021 -0.00028 0.00006 -0.00022 1.89968 A99 1.91681 -0.00059 -0.00015 -0.00003 -0.00018 1.91663 A100 2.17265 0.00035 -0.00004 0.00003 -0.00001 2.17265 A101 2.19347 0.00026 0.00016 -0.00000 0.00017 2.19363 A102 2.11513 -0.00044 0.00001 -0.00046 -0.00044 2.11468 A103 1.88339 0.00063 -0.00007 -0.00003 -0.00010 1.88328 A104 2.28467 -0.00019 0.00005 0.00048 0.00054 2.28520 A105 1.86427 0.00008 -0.00006 -0.00016 -0.00023 1.86404 A106 2.12773 -0.00010 0.00020 -0.00043 -0.00023 2.12750 A107 2.29116 0.00003 -0.00014 0.00059 0.00045 2.29161 A108 1.90817 -0.00006 -0.00005 -0.00069 -0.00074 1.90743 A109 1.88465 0.00009 0.00007 0.00055 0.00061 1.88526 A110 1.88417 0.00003 -0.00016 -0.00041 -0.00056 1.88361 A111 1.92566 -0.00023 -0.00042 0.00005 -0.00038 1.92528 A112 1.92004 0.00071 0.00104 0.00006 0.00110 1.92114 A113 1.94012 -0.00054 -0.00048 0.00042 -0.00006 1.94006 A114 1.88469 -0.00017 -0.00012 -0.00008 -0.00020 1.88449 A115 1.93914 0.00041 0.00081 0.00001 0.00082 1.93996 A116 1.94442 0.00021 0.00021 0.00018 0.00040 1.94482 A117 1.89131 -0.00004 -0.00000 0.00004 0.00004 1.89134 A118 1.89071 -0.00012 -0.00030 -0.00014 -0.00043 1.89027 A119 1.91199 -0.00032 -0.00063 -0.00003 -0.00065 1.91134 A120 1.89687 0.00008 0.00012 -0.00003 0.00009 1.89696 A121 1.93267 -0.00001 -0.00005 0.00017 0.00012 1.93279 A122 1.94612 0.00014 0.00017 0.00020 0.00037 1.94649 A123 1.89857 -0.00004 -0.00009 -0.00016 -0.00025 1.89832 A124 1.88577 -0.00011 -0.00009 -0.00019 -0.00028 1.88549 A125 1.90269 -0.00007 -0.00006 -0.00001 -0.00007 1.90262 A126 1.89599 0.00007 0.00041 0.00013 0.00054 1.89653 A127 1.93861 -0.00003 0.00015 0.00004 0.00019 1.93880 A128 1.92586 0.00039 0.00001 -0.00009 -0.00008 1.92578 A129 1.89080 -0.00012 -0.00036 -0.00033 -0.00069 1.89011 A130 1.91047 -0.00016 -0.00044 0.00027 -0.00017 1.91030 A131 1.90164 -0.00016 0.00020 -0.00001 0.00019 1.90184 A132 2.07031 0.00001 -0.00048 -0.00013 -0.00061 2.06970 A133 2.16617 0.00010 0.00068 0.00015 0.00082 2.16699 A134 2.04474 -0.00011 -0.00019 -0.00009 -0.00028 2.04445 A135 2.07367 -0.00007 -0.00018 -0.00006 -0.00024 2.07344 A136 2.12699 0.00007 0.00020 0.00007 0.00027 2.12726 A137 2.08251 0.00001 -0.00002 -0.00001 -0.00003 2.08248 A138 2.09682 0.00006 0.00016 0.00004 0.00020 2.09702 A139 2.09102 -0.00007 -0.00014 -0.00002 -0.00016 2.09086 A140 2.09535 0.00001 -0.00002 -0.00002 -0.00004 2.09531 A141 2.09749 0.00001 0.00004 -0.00000 0.00004 2.09752 A142 2.08633 0.00002 0.00002 -0.00001 0.00001 2.08633 A143 2.09936 -0.00003 -0.00006 0.00001 -0.00005 2.09932 A144 2.09550 -0.00006 -0.00014 0.00000 -0.00014 2.09536 A145 2.09558 0.00004 0.00007 0.00002 0.00009 2.09566 A146 2.09211 0.00002 0.00007 -0.00002 0.00005 2.09216 A147 2.12167 0.00005 0.00004 0.00003 0.00007 2.12173 A148 2.09091 -0.00000 0.00007 0.00014 0.00021 2.09112 A149 2.07060 -0.00005 -0.00011 -0.00017 -0.00028 2.07032 A150 3.23843 -0.00072 0.00180 -0.00427 -0.00247 3.23596 A151 3.05105 0.00200 0.00511 0.00512 0.01020 3.06125 D1 -1.02340 0.00064 0.00896 -0.01119 -0.00225 -1.02565 D2 -2.80271 -0.00097 0.00364 -0.01102 -0.00737 -2.81008 D3 2.20873 -0.00136 0.00385 -0.01631 -0.01245 2.19628 D4 0.33705 -0.00620 -0.00641 -0.01141 -0.01784 0.31921 D5 2.99723 -0.00302 -0.00527 -0.01175 -0.01700 2.98023 D6 -0.14628 -0.00216 -0.00098 -0.00731 -0.00829 -0.15457 D7 2.67140 -0.00142 0.00200 -0.00824 -0.00623 2.66516 D8 -1.99065 -0.00145 -0.00615 -0.00434 -0.01051 -2.00116 D9 0.82703 -0.00071 -0.00317 -0.00527 -0.00845 0.81858 D10 1.11552 -0.00043 -0.00100 -0.00173 -0.00270 1.11282 D11 -2.34999 0.00032 0.00199 -0.00265 -0.00064 -2.35063 D12 1.67894 0.00337 0.00451 -0.00302 0.00149 1.68043 D13 -1.24317 0.00218 0.00605 -0.00214 0.00392 -1.23925 D14 -0.99393 0.00071 0.00394 -0.00169 0.00224 -0.99169 D15 2.36714 -0.00048 0.00548 -0.00081 0.00467 2.37181 D16 0.81294 -0.00681 0.00259 0.01505 0.01764 0.83058 D17 -0.53591 0.00044 -0.00048 -0.00000 -0.00048 -0.53639 D18 1.48348 0.00235 -0.00013 0.00126 0.00114 1.48462 D19 -2.65682 0.00053 -0.00143 0.00039 -0.00103 -2.65785 D20 2.37966 -0.00037 -0.00387 0.00364 -0.00022 2.37944 D21 -1.88413 0.00155 -0.00352 0.00491 0.00140 -1.88273 D22 0.25875 -0.00027 -0.00482 0.00404 -0.00077 0.25798 D23 -0.46838 -0.00068 -0.00073 0.00204 0.00129 -0.46710 D24 2.88973 -0.00068 -0.00243 0.00244 0.00001 2.88974 D25 2.86810 0.00001 0.00211 -0.00094 0.00116 2.86926 D26 -0.05697 0.00001 0.00042 -0.00055 -0.00012 -0.05709 D27 0.21276 0.00046 0.00266 -0.00395 -0.00130 0.21145 D28 -2.91034 0.00046 0.00266 -0.00352 -0.00088 -2.91123 D29 -3.12855 -0.00018 -0.00037 -0.00062 -0.00099 -3.12954 D30 0.03153 -0.00018 -0.00037 -0.00018 -0.00056 0.03097 D31 -2.77011 -0.00078 -0.00329 0.00198 -0.00132 -2.77143 D32 0.06110 0.00016 -0.00031 0.00108 0.00077 0.06187 D33 0.54266 -0.00090 0.00096 -0.00107 -0.00012 0.54254 D34 -2.90932 0.00004 0.00395 -0.00198 0.00197 -2.90735 D35 -0.04291 -0.00027 0.00011 -0.00123 -0.00112 -0.04403 D36 3.11967 -0.00005 -0.00108 0.00002 -0.00106 3.11861 D37 2.94424 -0.00039 -0.00394 0.00156 -0.00237 2.94187 D38 -0.17637 -0.00018 -0.00512 0.00281 -0.00231 -0.17868 D39 0.12352 -0.00006 0.00187 0.00389 0.00575 0.12928 D40 -2.03830 0.00019 0.00272 0.00307 0.00578 -2.03251 D41 2.16816 -0.00002 0.00241 0.00299 0.00540 2.17355 D42 -2.83035 -0.00012 0.00657 0.00051 0.00708 -2.82327 D43 1.29101 0.00013 0.00742 -0.00031 0.00711 1.29812 D44 -0.78572 -0.00007 0.00711 -0.00039 0.00673 -0.77900 D45 0.69693 -0.00022 0.00371 -0.00357 0.00015 0.69708 D46 -1.35169 -0.00314 0.00440 -0.00441 -0.00000 -1.35170 D47 2.81113 -0.00079 0.00430 -0.00444 -0.00013 2.81100 D48 -2.45649 0.00035 -0.00422 0.00074 -0.00347 -2.45996 D49 1.77807 -0.00257 -0.00353 -0.00010 -0.00363 1.77445 D50 -0.34229 -0.00022 -0.00363 -0.00012 -0.00376 -0.34605 D51 0.19710 -0.00026 -0.00523 0.00398 -0.00124 0.19585 D52 -3.10253 0.00039 -0.00662 0.00352 -0.00311 -3.10564 D53 -2.93458 -0.00073 0.00141 0.00037 0.00180 -2.93278 D54 0.04897 -0.00008 0.00002 -0.00009 -0.00007 0.04890 D55 -0.00141 -0.00036 0.00503 -0.00244 0.00258 0.00117 D56 3.12082 -0.00030 0.00669 -0.00371 0.00297 3.12379 D57 3.12957 0.00016 -0.00211 0.00143 -0.00067 3.12890 D58 -0.03138 0.00022 -0.00044 0.00016 -0.00028 -0.03166 D59 2.88914 0.00123 -0.00084 -0.00089 -0.00173 2.88742 D60 -0.04816 -0.00008 0.00040 -0.00002 0.00038 -0.04778 D61 -0.21672 0.00097 -0.01051 0.00316 -0.00732 -0.22404 D62 3.12916 -0.00034 -0.00926 0.00402 -0.00522 3.12394 D63 0.02950 0.00023 -0.00067 0.00013 -0.00054 0.02896 D64 -3.13690 0.00006 0.00115 -0.00068 0.00047 -3.13643 D65 3.13835 0.00045 0.00813 -0.00359 0.00458 -3.14025 D66 -0.02804 0.00028 0.00996 -0.00440 0.00558 -0.02246 D67 -0.11491 0.00013 0.00869 -0.00930 -0.00061 -0.11552 D68 1.99099 0.00038 0.00861 -0.00754 0.00107 1.99206 D69 -2.19508 0.00007 0.00795 -0.00858 -0.00063 -2.19571 D70 3.06626 -0.00016 -0.00199 -0.00482 -0.00682 3.05945 D71 -1.11102 0.00009 -0.00207 -0.00307 -0.00514 -1.11616 D72 0.98609 -0.00022 -0.00273 -0.00411 -0.00684 0.97925 D73 0.08823 0.00065 0.00205 -0.00578 -0.00373 0.08450 D74 2.10970 0.00064 0.00154 -0.00438 -0.00283 2.10686 D75 -2.05065 0.00066 0.00270 -0.00441 -0.00171 -2.05236 D76 -2.99826 -0.00040 -0.00058 -0.00395 -0.00454 -3.00279 D77 -0.97679 -0.00042 -0.00110 -0.00254 -0.00364 -0.98043 D78 1.14604 -0.00040 0.00006 -0.00257 -0.00251 1.14353 D79 -3.10624 -0.00152 -0.00292 0.00062 -0.00230 -3.10854 D80 0.01236 -0.00068 -0.00362 0.00041 -0.00321 0.00915 D81 -0.01270 -0.00069 -0.00062 -0.00098 -0.00160 -0.01431 D82 3.10590 0.00015 -0.00133 -0.00119 -0.00252 3.10338 D83 -0.04174 0.00091 0.00130 -0.00004 0.00127 -0.04047 D84 3.10274 0.00149 0.00315 0.00055 0.00370 3.10643 D85 -3.13814 -0.00008 -0.00085 0.00147 0.00061 -3.13753 D86 0.00633 0.00050 0.00099 0.00205 0.00304 0.00937 D87 0.01408 0.00062 0.00002 -0.00044 -0.00042 0.01366 D88 -3.10418 -0.00023 0.00074 -0.00023 0.00051 -3.10367 D89 3.07635 0.00091 0.00400 -0.00033 0.00367 3.08002 D90 -0.04191 0.00006 0.00472 -0.00012 0.00460 -0.03731 D91 -0.00978 -0.00030 0.00059 0.00171 0.00230 -0.00748 D92 3.12575 0.00002 0.00073 0.00030 0.00103 3.12678 D93 -3.07551 -0.00072 -0.00318 0.00164 -0.00155 -3.07706 D94 0.06002 -0.00040 -0.00305 0.00023 -0.00281 0.05721 D95 0.11202 -0.00013 -0.00504 -0.00318 -0.00821 0.10380 D96 2.20755 -0.00038 -0.00554 -0.00320 -0.00873 2.19881 D97 -1.97646 -0.00096 -0.00617 -0.00261 -0.00878 -1.98524 D98 -3.12095 0.00030 -0.00047 -0.00305 -0.00352 -3.12447 D99 -1.02542 0.00004 -0.00097 -0.00307 -0.00404 -1.02946 D100 1.07376 -0.00053 -0.00160 -0.00249 -0.00409 1.06967 D101 1.14216 -0.00113 0.00343 0.00105 0.00448 1.14665 D102 -1.92986 -0.00111 0.00338 0.00238 0.00577 -1.92409 D103 -0.93573 0.00053 0.00329 0.00081 0.00410 -0.93163 D104 2.27543 0.00054 0.00324 0.00215 0.00538 2.28082 D105 -3.01396 0.00039 0.00215 0.00030 0.00246 -3.01150 D106 0.19721 0.00040 0.00210 0.00164 0.00374 0.20095 D107 0.00680 0.00025 0.00014 0.00085 0.00100 0.00780 D108 3.12500 0.00001 0.00146 -0.00054 0.00092 3.12592 D109 -3.11415 0.00025 0.00013 0.00135 0.00147 -3.11267 D110 0.00405 0.00001 0.00145 -0.00005 0.00139 0.00544 D111 3.08351 0.00028 0.00449 -0.00203 0.00246 3.08596 D112 -1.09993 0.00021 0.00383 -0.00179 0.00205 -1.09789 D113 1.02583 0.00022 0.00372 -0.00138 0.00234 1.02817 D114 -1.06115 0.00005 0.00403 -0.00140 0.00263 -1.05852 D115 1.03859 -0.00002 0.00337 -0.00115 0.00222 1.04082 D116 -3.11883 -0.00001 0.00327 -0.00074 0.00252 -3.11631 D117 1.03547 0.00004 0.00429 -0.00198 0.00231 1.03778 D118 3.13522 -0.00004 0.00363 -0.00173 0.00190 3.13712 D119 -1.02221 -0.00002 0.00352 -0.00132 0.00220 -1.02000 D120 -3.08391 -0.00010 0.01212 -0.00156 0.01056 -3.07335 D121 -1.01351 -0.00011 0.01173 -0.00151 0.01023 -1.00329 D122 1.10278 -0.00014 0.01180 -0.00145 0.01036 1.11314 D123 1.05072 0.00019 0.01278 -0.00207 0.01071 1.06143 D124 3.12112 0.00018 0.01239 -0.00202 0.01038 3.13149 D125 -1.04577 0.00016 0.01246 -0.00196 0.01051 -1.03527 D126 -1.02539 0.00025 0.01231 -0.00107 0.01124 -1.01415 D127 1.04501 0.00025 0.01193 -0.00102 0.01091 1.05592 D128 -3.12188 0.00022 0.01200 -0.00096 0.01104 -3.11084 D129 -3.01785 0.00006 0.00486 -0.00008 0.00478 -3.01306 D130 -0.94163 0.00008 0.00534 -0.00048 0.00486 -0.93676 D131 1.18984 0.00010 0.00499 0.00025 0.00524 1.19508 D132 -0.93735 0.00001 0.00487 -0.00037 0.00449 -0.93286 D133 1.13887 0.00003 0.00534 -0.00077 0.00457 1.14344 D134 -3.01285 0.00005 0.00500 -0.00004 0.00495 -3.00790 D135 1.18659 -0.00008 0.00462 -0.00044 0.00418 1.19077 D136 -3.02037 -0.00007 0.00509 -0.00084 0.00426 -3.01611 D137 -0.88890 -0.00004 0.00475 -0.00011 0.00464 -0.88427 D138 0.00111 -0.00025 0.00067 -0.00018 0.00050 0.00161 D139 -3.11284 -0.00006 -0.00136 0.00075 -0.00059 -3.11343 D140 3.12110 -0.00019 0.00254 -0.00160 0.00094 3.12204 D141 0.00715 0.00001 0.00051 -0.00067 -0.00015 0.00700 D142 -3.02373 -0.00013 -0.00789 -0.00252 -0.01040 -3.03413 D143 -0.95733 -0.00004 -0.00764 -0.00240 -0.01005 -0.96737 D144 1.18179 -0.00010 -0.00745 -0.00279 -0.01024 1.17155 D145 1.16122 -0.00026 -0.00792 -0.00318 -0.01110 1.15012 D146 -3.05557 -0.00017 -0.00768 -0.00307 -0.01075 -3.06631 D147 -0.91645 -0.00023 -0.00749 -0.00345 -0.01094 -0.92739 D148 -0.95207 0.00005 -0.00741 -0.00322 -0.01063 -0.96271 D149 1.11433 0.00013 -0.00717 -0.00311 -0.01028 1.10405 D150 -3.02974 0.00008 -0.00698 -0.00349 -0.01047 -3.04021 D151 -3.14120 -0.00001 -0.00709 0.00173 -0.00536 3.13663 D152 -1.05870 0.00007 -0.00723 0.00268 -0.00455 -1.06325 D153 1.05582 0.00019 -0.00635 0.00233 -0.00403 1.05179 D154 -1.01163 -0.00022 -0.00685 0.00150 -0.00536 -1.01698 D155 1.07087 -0.00013 -0.00699 0.00244 -0.00455 1.06633 D156 -3.09780 -0.00001 -0.00612 0.00209 -0.00403 -3.10182 D157 1.07807 -0.00018 -0.00676 0.00217 -0.00460 1.07347 D158 -3.12261 -0.00009 -0.00690 0.00311 -0.00379 -3.12640 D159 -1.00810 0.00003 -0.00603 0.00276 -0.00327 -1.01137 D160 3.13604 -0.00010 -0.00682 0.00084 -0.00598 3.13006 D161 -1.06052 -0.00023 -0.00707 0.00008 -0.00699 -1.06750 D162 1.05655 -0.00012 -0.00734 0.00089 -0.00645 1.05009 D163 1.02316 0.00016 -0.00744 0.00232 -0.00513 1.01804 D164 3.10979 0.00002 -0.00770 0.00156 -0.00613 3.10366 D165 -1.05633 0.00014 -0.00797 0.00237 -0.00560 -1.06193 D166 -1.07445 -0.00003 -0.00715 0.00047 -0.00668 -1.08113 D167 1.01218 -0.00017 -0.00740 -0.00029 -0.00769 1.00449 D168 3.12925 -0.00005 -0.00768 0.00052 -0.00716 3.12209 D169 0.00212 -0.00012 -0.00096 -0.00229 -0.00326 -0.00113 D170 -3.13262 -0.00048 -0.00112 -0.00070 -0.00182 -3.13444 D171 -3.13621 0.00054 0.00113 -0.00163 -0.00050 -3.13671 D172 0.01223 0.00018 0.00097 -0.00003 0.00094 0.01317 D173 3.13093 -0.00021 0.00028 0.00151 0.00178 3.13271 D174 -1.08041 -0.00012 0.00067 0.00151 0.00218 -1.07823 D175 1.05674 -0.00009 0.00059 0.00161 0.00221 1.05894 D176 1.06075 -0.00015 0.00048 0.00123 0.00171 1.06246 D177 3.13259 -0.00006 0.00087 0.00124 0.00211 3.13470 D178 -1.01345 -0.00002 0.00080 0.00134 0.00214 -1.01131 D179 -1.08602 0.00021 0.00067 0.00063 0.00130 -1.08472 D180 0.98582 0.00030 0.00107 0.00063 0.00170 0.98752 D181 3.12297 0.00033 0.00099 0.00073 0.00172 3.12470 D182 -3.11591 -0.00004 -0.00315 0.00031 -0.00284 -3.11875 D183 -1.03144 -0.00005 -0.00322 0.00020 -0.00302 -1.03446 D184 1.09044 -0.00004 -0.00322 0.00045 -0.00277 1.08766 D185 -1.03141 -0.00020 -0.00342 -0.00017 -0.00359 -1.03500 D186 1.05305 -0.00020 -0.00349 -0.00028 -0.00377 1.04929 D187 -3.10825 -0.00020 -0.00349 -0.00003 -0.00352 -3.11178 D188 1.10359 0.00017 -0.00272 0.00022 -0.00250 1.10109 D189 -3.09513 0.00017 -0.00279 0.00012 -0.00267 -3.09781 D190 -0.97325 0.00018 -0.00279 0.00036 -0.00243 -0.97568 D191 -3.11754 0.00017 -0.00606 -0.00254 -0.00860 -3.12614 D192 -1.03959 0.00005 -0.00615 -0.00284 -0.00900 -1.04859 D193 1.07124 0.00008 -0.00579 -0.00290 -0.00868 1.06256 D194 1.08469 -0.00018 -0.00651 -0.00149 -0.00800 1.07669 D195 -3.12055 -0.00030 -0.00660 -0.00180 -0.00839 -3.12894 D196 -1.00971 -0.00026 -0.00623 -0.00185 -0.00808 -1.01779 D197 -1.05356 -0.00001 -0.00636 -0.00188 -0.00823 -1.06180 D198 1.02439 -0.00013 -0.00645 -0.00218 -0.00863 1.01576 D199 3.13522 -0.00010 -0.00608 -0.00223 -0.00832 3.12690 D200 0.04920 -0.00005 -0.00062 0.00089 0.00027 0.04947 D201 -3.08809 -0.00002 -0.00034 0.00079 0.00045 -3.08764 D202 3.12606 -0.00005 -0.00054 -0.00034 -0.00088 3.12518 D203 -0.01123 -0.00002 -0.00026 -0.00044 -0.00070 -0.01193 D204 3.08385 0.00002 0.00038 -0.00083 -0.00045 3.08340 D205 -0.05322 0.00004 0.00083 -0.00079 0.00003 -0.05319 D206 0.01090 0.00003 0.00034 0.00049 0.00083 0.01173 D207 -3.12618 0.00005 0.00079 0.00052 0.00131 -3.12487 D208 -3.13895 -0.00002 -0.00011 0.00013 0.00003 -3.13893 D209 0.00442 -0.00002 -0.00014 0.00014 -0.00000 0.00442 D210 0.00696 0.00001 0.00017 0.00003 0.00020 0.00717 D211 -3.13285 0.00002 0.00014 0.00004 0.00018 -3.13267 D212 3.14062 0.00004 0.00047 0.00001 0.00048 3.14109 D213 0.00312 0.00004 0.00046 0.00014 0.00060 0.00372 D214 0.00080 0.00005 0.00044 0.00001 0.00045 0.00125 D215 -3.13669 0.00004 0.00043 0.00015 0.00057 -3.13612 D216 3.13572 -0.00003 -0.00035 -0.00021 -0.00056 3.13517 D217 -0.00342 -0.00003 -0.00038 -0.00010 -0.00047 -0.00389 D218 -0.00176 -0.00003 -0.00036 -0.00007 -0.00044 -0.00220 D219 -3.14091 -0.00003 -0.00039 0.00004 -0.00035 -3.14126 D220 -0.00382 -0.00001 -0.00003 -0.00023 -0.00026 -0.00408 D221 3.13330 -0.00003 -0.00047 -0.00026 -0.00074 3.13257 D222 3.14021 -0.00001 -0.00006 -0.00012 -0.00018 3.14004 D223 -0.00584 -0.00003 -0.00050 -0.00016 -0.00065 -0.00650 Item Value Threshold Converged? Maximum Force 0.007502 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.060899 0.001800 NO RMS Displacement 0.010928 0.001200 NO Predicted change in Energy=-9.128409D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.764004 -0.665243 0.134398 2 16 0 -1.708080 0.579724 -1.517497 3 16 0 -4.485616 -0.289568 0.015299 4 16 0 -3.671674 0.999846 1.365049 5 16 0 -1.915718 0.055369 1.910052 6 7 0 1.755748 -0.260442 1.145323 7 7 0 0.840505 -1.634931 2.576852 8 7 0 1.600818 -0.638973 -1.336190 9 7 0 0.291511 -2.076854 -2.322944 10 7 0 1.356539 1.716274 -0.443081 11 7 0 0.079527 3.472983 -0.152564 12 5 0 2.127222 0.348151 -0.243275 13 6 0 0.648765 -1.038029 1.361102 14 6 0 2.594129 -0.317169 2.254008 15 1 0 3.526401 0.236332 2.299824 16 6 0 2.025656 -1.164983 3.147870 17 1 0 2.363530 -1.490345 4.125079 18 6 0 0.097203 -2.782880 3.191738 19 6 0 -0.877880 -3.396912 2.181579 20 1 0 -1.354296 -4.266940 2.660006 21 1 0 -1.658904 -2.694125 1.862458 22 1 0 -0.322430 -3.745898 1.295500 23 6 0 -0.619673 -2.310188 4.466113 24 1 0 -1.103248 -3.174902 4.946529 25 1 0 0.105352 -1.882755 5.178946 26 1 0 -1.383227 -1.556545 4.230440 27 6 0 1.130119 -3.871545 3.557252 28 1 0 0.584966 -4.769826 3.885746 29 1 0 1.743812 -4.132708 2.680254 30 1 0 1.791418 -3.562521 4.379259 31 6 0 0.398734 -1.271854 -1.230165 32 6 0 2.218111 -1.000812 -2.528593 33 1 0 3.184341 -0.602937 -2.822646 34 6 0 1.405377 -1.898376 -3.146258 35 1 0 1.527713 -2.438341 -4.078821 36 6 0 -0.817784 -3.006825 -2.693797 37 6 0 -1.861808 -3.111868 -1.575508 38 1 0 -2.581287 -3.891862 -1.871444 39 1 0 -1.398795 -3.410057 -0.624201 40 1 0 -2.407839 -2.170050 -1.431176 41 6 0 -1.489701 -2.484198 -3.975611 42 1 0 -2.305838 -3.167310 -4.258863 43 1 0 -1.907961 -1.481786 -3.794739 44 1 0 -0.776055 -2.434127 -4.813489 45 6 0 -0.205093 -4.401042 -2.928234 46 1 0 -1.008914 -5.105925 -3.191663 47 1 0 0.527439 -4.398113 -3.749330 48 1 0 0.290454 -4.756974 -2.010332 49 6 0 0.576695 2.367047 0.423835 50 1 0 0.364777 2.029300 1.433241 51 6 0 1.344525 2.425090 -1.630461 52 1 0 1.909156 2.084461 -2.494652 53 6 0 0.551100 3.522037 -1.456328 54 1 0 0.276036 4.321342 -2.135372 55 6 0 -0.893803 4.451309 0.429850 56 6 0 -1.158070 4.090932 1.894092 57 1 0 -1.866535 4.826492 2.302067 58 1 0 -1.608397 3.089641 1.981900 59 1 0 -0.233467 4.132374 2.492097 60 6 0 -0.275287 5.854317 0.329139 61 1 0 -0.971805 6.579516 0.775696 62 1 0 0.680316 5.899198 0.874122 63 1 0 -0.104712 6.146303 -0.718512 64 6 0 -2.198045 4.360277 -0.379782 65 1 0 -2.917640 5.086740 0.028518 66 1 0 -2.024206 4.604200 -1.440157 67 1 0 -2.621604 3.345895 -0.310560 68 6 0 3.730950 0.561020 -0.363755 69 6 0 4.565713 -0.579196 -0.370852 70 1 0 4.102428 -1.573936 -0.342289 71 6 0 5.959104 -0.473905 -0.407767 72 1 0 6.578003 -1.375333 -0.414850 73 6 0 6.562302 0.792947 -0.433610 74 1 0 7.651402 0.882554 -0.462051 75 6 0 5.760612 1.938759 -0.417580 76 1 0 6.221848 2.930101 -0.431402 77 6 0 4.361955 1.818533 -0.380630 78 1 0 3.757297 2.731457 -0.360067 79 16 0 -3.753256 0.377265 -1.797871 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0862247 0.0720377 0.0622614 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7410.5970385955 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187252 LenP2D= 359403. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 107 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.46D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.000494 -0.000499 0.002356 Ang= 0.28 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73596627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2170. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2509 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2541 1274. Error on total polarization charges = 0.02439 SCF Done: E(RMN15L) = -4904.31001661 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 187252 LenP2D= 359403. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.002257184 -0.000788427 -0.000452894 2 16 -0.003745004 -0.002172095 0.000949844 3 16 0.000250810 -0.000661252 -0.000948301 4 16 0.001372069 0.001390687 0.001209844 5 16 -0.001959694 -0.001314622 -0.000359767 6 7 -0.000059074 0.000407838 0.000492613 7 7 0.000234091 -0.000060255 -0.001051706 8 7 0.000716592 0.000834556 0.000288491 9 7 -0.000105932 0.000039822 -0.000907851 10 7 0.000365689 -0.000760559 -0.000018643 11 7 0.000542922 -0.000469865 -0.000380541 12 5 0.000621999 -0.000350351 0.000024609 13 6 -0.000534032 0.000914627 0.000177622 14 6 0.000273621 -0.000658962 -0.000250301 15 1 0.000033192 0.000196057 -0.000138614 16 6 -0.000049208 0.000074569 0.000295673 17 1 -0.000133627 0.000063166 0.000013906 18 6 -0.000190027 -0.000194034 0.000497334 19 6 -0.000084454 0.000513043 0.000054846 20 1 -0.000137280 -0.000015642 -0.000055324 21 1 -0.000080811 -0.000161474 -0.000287569 22 1 0.000219211 -0.000167562 0.000088499 23 6 0.000694204 -0.000009062 -0.000080978 24 1 -0.000152446 0.000040823 0.000415727 25 1 -0.000084219 -0.000082599 -0.000131442 26 1 -0.000285621 -0.000222875 -0.000225521 27 6 -0.000064155 -0.000690947 0.000230940 28 1 0.000019665 0.000085801 -0.000043271 29 1 0.000135667 0.000067143 0.000009989 30 1 -0.000069230 0.000433958 0.000115165 31 6 -0.000199723 -0.000074494 0.000147026 32 6 -0.000562211 0.000201221 -0.000253355 33 1 0.000157445 0.000086895 -0.000065755 34 6 -0.000215879 -0.000032510 0.000615826 35 1 -0.000041589 -0.000101236 -0.000177670 36 6 -0.000036793 -0.000407182 0.000403208 37 6 0.000976767 0.000052308 0.000031467 38 1 -0.000179154 -0.000187271 0.000016450 39 1 -0.000073299 0.000310916 0.000301134 40 1 -0.000384288 -0.000076554 -0.000427563 41 6 -0.000174751 0.000300157 0.000219300 42 1 0.000028858 -0.000106802 0.000194038 43 1 -0.000065730 -0.000271754 -0.000260502 44 1 0.000278763 0.000150311 -0.000026093 45 6 -0.000452742 -0.000253871 -0.000301799 46 1 -0.000004720 0.000074405 -0.000046157 47 1 0.000200655 -0.000130122 0.000081859 48 1 0.000133452 0.000146299 0.000253608 49 6 -0.000235398 0.000720734 0.000157362 50 1 -0.000088059 -0.000140960 0.000098014 51 6 -0.000014151 0.000289620 -0.000100648 52 1 0.000090562 0.000045370 0.000061226 53 6 -0.000282442 0.000121195 0.000108646 54 1 -0.000019484 -0.000087561 -0.000133873 55 6 -0.000341624 0.000121241 -0.000008437 56 6 0.000044403 -0.000117518 -0.000313237 57 1 0.000014711 0.000077700 -0.000062220 58 1 -0.000082547 0.000189026 0.000153040 59 1 -0.000109689 0.000278318 0.000083932 60 6 -0.000003115 -0.000311257 0.000298216 61 1 -0.000140328 -0.000040079 -0.000139032 62 1 0.000022309 0.000234829 0.000028209 63 1 0.000155957 -0.000033034 -0.000158429 64 6 0.000209004 0.000299377 -0.000361067 65 1 -0.000076147 -0.000092885 -0.000004578 66 1 0.000060575 -0.000113772 -0.000215133 67 1 -0.000006034 -0.000169230 -0.000226985 68 6 -0.000305598 0.000016723 -0.000245293 69 6 0.000023513 0.000127815 -0.000154775 70 1 -0.000049966 -0.000082371 0.000214891 71 6 -0.000039745 0.000009751 -0.000100990 72 1 0.000109392 0.000099846 0.000189033 73 6 -0.000123706 -0.000085415 0.000062658 74 1 0.000183394 0.000136629 -0.000076310 75 6 -0.000124448 -0.000167203 0.000119093 76 1 0.000005047 0.000136359 -0.000183466 77 6 0.000314025 0.000066547 0.000126675 78 1 -0.000219361 -0.000059761 -0.000203668 79 16 0.001641788 0.002567744 0.000749747 ------------------------------------------------------------------- Cartesian Forces: Max 0.003745004 RMS 0.000521411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003316397 RMS 0.000608513 Search for a local minimum. Step number 43 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= -2.43D-04 DEPred=-9.13D-06 R= 2.67D+01 TightC=F SS= 1.41D+00 RLast= 8.10D-02 DXNew= 5.9100D-01 2.4313D-01 Trust test= 2.67D+01 RLast= 8.10D-02 DXMaxT set to 3.51D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 -1 ITU= 1 1 0 1 -1 1 0 -1 1 -1 0 0 0 -1 1 -1 0 1 0 0 ITU= -1 1 0 Eigenvalues --- 0.00261 0.00313 0.00337 0.00339 0.00402 Eigenvalues --- 0.00422 0.00439 0.00509 0.00527 0.00571 Eigenvalues --- 0.00588 0.00786 0.00911 0.01040 0.01198 Eigenvalues --- 0.01270 0.01374 0.01485 0.01534 0.01660 Eigenvalues --- 0.01776 0.01852 0.01994 0.02074 0.02154 Eigenvalues --- 0.02218 0.02246 0.02265 0.02282 0.02320 Eigenvalues --- 0.02326 0.02339 0.02478 0.02496 0.02515 Eigenvalues --- 0.02529 0.02577 0.02594 0.02601 0.02664 Eigenvalues --- 0.02711 0.03329 0.03615 0.04290 0.04473 Eigenvalues --- 0.04675 0.04760 0.04926 0.05050 0.05360 Eigenvalues --- 0.05392 0.05458 0.05479 0.05530 0.05542 Eigenvalues --- 0.05559 0.05597 0.05607 0.05639 0.05691 Eigenvalues --- 0.05751 0.05770 0.05778 0.05816 0.05858 Eigenvalues --- 0.05875 0.05899 0.05943 0.05977 0.06063 Eigenvalues --- 0.06135 0.06191 0.06294 0.06477 0.07301 Eigenvalues --- 0.07613 0.08598 0.09796 0.11686 0.11928 Eigenvalues --- 0.13279 0.13950 0.14589 0.15331 0.15368 Eigenvalues --- 0.15571 0.15633 0.15747 0.15853 0.15936 Eigenvalues --- 0.15948 0.15972 0.15980 0.15992 0.15995 Eigenvalues --- 0.15996 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16006 Eigenvalues --- 0.16008 0.16012 0.16014 0.16022 0.16025 Eigenvalues --- 0.16033 0.16057 0.16072 0.16103 0.16155 Eigenvalues --- 0.16193 0.16216 0.16329 0.16487 0.16730 Eigenvalues --- 0.17022 0.17132 0.17724 0.17995 0.18911 Eigenvalues --- 0.19944 0.20728 0.21928 0.22014 0.22067 Eigenvalues --- 0.22699 0.22875 0.23029 0.23120 0.23479 Eigenvalues --- 0.23608 0.23835 0.24325 0.24623 0.24989 Eigenvalues --- 0.25255 0.26040 0.26533 0.27570 0.28001 Eigenvalues --- 0.28956 0.29157 0.29270 0.29351 0.29832 Eigenvalues --- 0.29964 0.30076 0.30154 0.30288 0.30856 Eigenvalues --- 0.31135 0.32154 0.32518 0.33283 0.33849 Eigenvalues --- 0.35221 0.38383 0.40768 0.41404 0.42206 Eigenvalues --- 0.42788 0.44345 0.44424 0.46603 0.46727 Eigenvalues --- 0.47271 0.48005 0.48356 0.48779 0.49328 Eigenvalues --- 0.49862 0.50758 0.51010 0.51071 0.51158 Eigenvalues --- 0.51274 0.51306 0.51326 0.51338 0.51340 Eigenvalues --- 0.51350 0.51360 0.51364 0.51386 0.51393 Eigenvalues --- 0.51405 0.51419 0.51432 0.51449 0.51463 Eigenvalues --- 0.51472 0.51492 0.51503 0.51541 0.51622 Eigenvalues --- 0.51695 0.51820 0.51988 0.53572 0.54086 Eigenvalues --- 0.55018 0.56168 0.56524 0.57311 0.57604 Eigenvalues --- 0.57618 0.57634 0.57644 0.57671 0.57695 Eigenvalues --- 0.57709 0.57732 0.57742 0.57816 0.57896 Eigenvalues --- 0.58647 0.68566 0.84490 1.01192 1.26622 Eigenvalues --- 9.92770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.08208365D-03. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.70435 -0.89209 0.00000 -1.78228 1.26889 RFO-DIIS coefs: 2.70113 -2.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05700171 RMS(Int)= 0.00179227 Iteration 2 RMS(Cart)= 0.00242037 RMS(Int)= 0.00007077 Iteration 3 RMS(Cart)= 0.00001369 RMS(Int)= 0.00007040 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29678 -0.00171 0.00015 -0.00398 -0.00383 4.29295 R2 4.22500 0.00026 0.00598 0.00044 0.00641 4.23141 R3 3.60521 0.00026 0.00111 0.00654 0.00754 3.61276 R4 3.57651 0.00013 0.00220 0.00362 0.00574 3.58226 R5 3.91969 -0.00297 -0.00665 -0.03843 -0.04508 3.87461 R6 3.84823 0.00031 0.00429 -0.02119 -0.01690 3.83133 R7 3.90604 -0.00146 -0.00569 -0.00170 -0.00739 3.89865 R8 2.94978 0.00091 0.00085 0.00068 0.00168 2.95145 R9 2.58873 0.00060 -0.00076 0.00022 -0.00049 2.58824 R10 2.62888 -0.00034 -0.00049 -0.00142 -0.00189 2.62699 R11 2.58492 -0.00070 -0.00108 -0.00135 -0.00246 2.58246 R12 2.63987 0.00003 -0.00002 -0.00099 -0.00102 2.63885 R13 2.83356 0.00066 0.00142 0.00182 0.00324 2.83681 R14 2.95546 -0.00012 -0.00152 -0.00580 -0.00726 2.94820 R15 2.57502 0.00087 0.00083 0.00107 0.00186 2.57688 R16 2.62788 -0.00037 -0.00092 -0.00060 -0.00151 2.62637 R17 2.57287 0.00002 0.00001 -0.00074 -0.00074 2.57213 R18 2.63913 -0.00033 -0.00102 -0.00041 -0.00144 2.63769 R19 2.82381 0.00057 0.00104 -0.00039 0.00065 2.82445 R20 2.99128 0.00086 0.00029 0.00541 0.00570 2.99699 R21 2.52348 0.00088 -0.00017 0.00023 0.00007 2.52355 R22 2.61332 0.00001 0.00001 0.00036 0.00037 2.61368 R23 2.53710 0.00139 0.00006 0.00128 0.00134 2.53844 R24 2.62161 -0.00052 -0.00047 -0.00066 -0.00114 2.62047 R25 2.83062 0.00057 0.00007 0.00241 0.00248 2.83310 R26 3.06565 0.00005 0.00023 0.00020 0.00043 3.06608 R27 2.05068 0.00024 0.00003 0.00075 0.00078 2.05145 R28 2.56400 0.00042 0.00061 0.00160 0.00223 2.56623 R29 2.04838 0.00010 -0.00008 0.00058 0.00049 2.04887 R30 2.89581 -0.00022 -0.00027 0.00108 0.00080 2.89662 R31 2.90390 -0.00022 -0.00068 -0.00047 -0.00115 2.90275 R32 2.91882 0.00018 -0.00017 0.00061 0.00043 2.91925 R33 2.08111 -0.00000 -0.00013 -0.00040 -0.00053 2.08058 R34 2.07504 0.00032 0.00029 0.00069 0.00099 2.07603 R35 2.08338 0.00024 0.00061 -0.00103 -0.00042 2.08296 R36 2.08074 0.00042 0.00066 0.00090 0.00157 2.08230 R37 2.08427 -0.00004 -0.00015 0.00006 -0.00009 2.08417 R38 2.07572 0.00041 0.00051 0.00061 0.00112 2.07684 R39 2.08042 -0.00008 -0.00032 -0.00020 -0.00052 2.07990 R40 2.08209 0.00013 0.00011 0.00019 0.00031 2.08240 R41 2.07742 0.00044 0.00077 0.00066 0.00143 2.07885 R42 2.05135 0.00018 0.00003 0.00083 0.00086 2.05221 R43 2.56868 0.00027 0.00052 0.00040 0.00093 2.56962 R44 2.04946 -0.00001 -0.00019 0.00025 0.00006 2.04952 R45 2.89788 -0.00034 -0.00061 -0.00124 -0.00184 2.89603 R46 2.90776 -0.00012 -0.00076 -0.00069 -0.00145 2.90631 R47 2.91177 -0.00010 -0.00067 -0.00114 -0.00181 2.90996 R48 2.08180 0.00016 0.00017 -0.00014 0.00004 2.08184 R49 2.07722 0.00043 0.00081 0.00180 0.00260 2.07983 R50 2.07526 0.00058 0.00058 0.00261 0.00319 2.07846 R51 2.08123 0.00019 0.00017 0.00055 0.00072 2.08196 R52 2.08083 0.00025 0.00034 -0.00073 -0.00040 2.08044 R53 2.08199 0.00027 0.00025 0.00110 0.00135 2.08334 R54 2.08075 -0.00008 -0.00031 -0.00061 -0.00092 2.07983 R55 2.07940 0.00015 0.00037 0.00047 0.00084 2.08024 R56 2.08282 0.00024 0.00040 -0.00081 -0.00041 2.08241 R57 2.05092 0.00007 -0.00008 0.00052 0.00044 2.05136 R58 2.05421 0.00008 -0.00024 0.00028 0.00003 2.05425 R59 2.57942 -0.00030 0.00041 0.00077 0.00117 2.58059 R60 2.04898 0.00016 -0.00014 0.00056 0.00042 2.04940 R61 2.89302 0.00018 -0.00019 0.00025 0.00006 2.89308 R62 2.90375 -0.00009 -0.00015 -0.00041 -0.00056 2.90319 R63 2.90603 0.00012 -0.00020 0.00062 0.00043 2.90645 R64 2.07820 0.00000 -0.00018 -0.00026 -0.00043 2.07776 R65 2.08135 0.00005 0.00049 0.00022 0.00071 2.08206 R66 2.08232 0.00027 0.00032 0.00047 0.00079 2.08311 R67 2.07910 0.00019 0.00022 0.00042 0.00065 2.07974 R68 2.08059 0.00024 0.00030 0.00049 0.00079 2.08137 R69 2.08035 0.00022 0.00015 0.00050 0.00065 2.08100 R70 2.08065 0.00008 -0.00008 -0.00027 -0.00035 2.08030 R71 2.08223 0.00021 0.00014 -0.00005 0.00009 2.08232 R72 2.08142 -0.00013 0.00052 0.00087 0.00139 2.08280 R73 2.67045 0.00014 0.00016 -0.00013 0.00003 2.67048 R74 2.65894 0.00007 0.00011 0.00003 0.00014 2.65908 R75 2.07436 0.00023 0.00014 0.00058 0.00073 2.07509 R76 2.64156 0.00013 0.00015 0.00017 0.00032 2.64188 R77 2.06634 0.00024 0.00007 0.00078 0.00086 2.06720 R78 2.65197 0.00007 -0.00014 -0.00020 -0.00034 2.65163 R79 2.06575 0.00023 0.00007 0.00064 0.00071 2.06646 R80 2.64281 0.00009 0.00004 0.00008 0.00012 2.64293 R81 2.06637 0.00023 0.00008 0.00066 0.00073 2.06710 R82 2.65374 -0.00003 -0.00020 -0.00027 -0.00046 2.65328 R83 2.06963 0.00030 0.00013 0.00083 0.00096 2.07059 A1 1.75853 -0.00250 0.00159 -0.05691 -0.05568 1.70284 A2 2.65003 0.00172 0.00371 -0.01334 -0.01049 2.63954 A3 1.47743 0.00219 0.00178 0.02496 0.02736 1.50479 A4 1.50453 0.00208 0.00041 0.02529 0.02543 1.52995 A5 1.51679 -0.00126 -0.00047 0.00775 0.00749 1.52428 A6 2.04222 -0.00332 0.00600 -0.00261 0.00339 2.04561 A7 1.79773 0.00293 0.00361 0.00514 0.00875 1.80648 A8 1.95571 -0.00255 0.00589 -0.01495 -0.00907 1.94665 A9 2.15764 0.00018 -0.00116 0.00432 0.00313 2.16077 A10 2.19129 -0.00007 0.00060 -0.00010 0.00039 2.19168 A11 1.91592 -0.00019 -0.00020 0.00056 0.00027 1.91619 A12 1.91285 0.00017 0.00022 0.00147 0.00166 1.91451 A13 2.25113 -0.00070 -0.00110 -0.00319 -0.00427 2.24686 A14 2.10654 0.00053 -0.00019 0.00312 0.00296 2.10950 A15 2.13613 0.00037 -0.00062 0.00037 -0.00030 2.13583 A16 2.23195 -0.00028 -0.00001 -0.00120 -0.00128 2.23067 A17 1.91502 -0.00009 0.00044 0.00070 0.00111 1.91613 A18 1.91219 0.00009 0.00052 0.00101 0.00150 1.91369 A19 2.24673 -0.00020 0.00132 -0.00677 -0.00547 2.24126 A20 2.12387 0.00011 -0.00145 0.00560 0.00413 2.12801 A21 2.24413 0.00244 -0.00058 0.00531 0.00464 2.24876 A22 2.15989 -0.00214 0.00048 -0.00425 -0.00388 2.15602 A23 1.87816 -0.00027 0.00027 -0.00022 0.00000 1.87816 A24 1.88255 0.00005 0.00053 -0.00031 0.00018 1.88272 A25 2.22902 0.00116 -0.00111 0.00314 0.00192 2.23093 A26 2.16904 -0.00119 0.00094 -0.00157 -0.00074 2.16830 A27 1.87074 -0.00119 -0.00050 0.00246 0.00206 1.87280 A28 1.91071 0.00195 -0.00007 -0.00108 -0.00120 1.90951 A29 1.93102 0.00006 -0.00061 0.00060 -0.00004 1.93098 A30 1.86862 0.00081 0.00066 0.00237 0.00301 1.87163 A31 1.94299 0.00059 0.00162 -0.00026 0.00132 1.94431 A32 1.93748 -0.00214 -0.00105 -0.00384 -0.00487 1.93261 A33 1.96731 0.00124 0.00303 -0.00356 -0.00077 1.96654 A34 2.43496 -0.00128 -0.00237 0.00230 0.00009 2.43505 A35 1.84878 0.00011 0.00045 -0.00070 -0.00018 1.84861 A36 2.13009 -0.00002 -0.00052 0.00109 0.00055 2.13065 A37 1.87341 0.00008 0.00022 -0.00012 0.00015 1.87355 A38 2.27949 -0.00005 0.00032 -0.00104 -0.00074 2.27876 A39 1.87169 -0.00017 -0.00072 -0.00100 -0.00172 1.86997 A40 2.13172 0.00007 -0.00043 0.00170 0.00126 2.13299 A41 2.27954 0.00010 0.00116 -0.00062 0.00053 2.28007 A42 1.93037 -0.00009 0.00048 -0.00038 0.00010 1.93047 A43 1.91329 -0.00005 0.00080 -0.00153 -0.00072 1.91257 A44 1.88088 0.00022 -0.00019 0.00289 0.00269 1.88358 A45 1.95313 -0.00008 -0.00099 -0.00024 -0.00123 1.95190 A46 1.87454 -0.00001 -0.00020 0.00027 0.00007 1.87461 A47 1.90979 0.00002 0.00010 -0.00085 -0.00075 1.90904 A48 1.88121 -0.00006 -0.00100 -0.00090 -0.00190 1.87931 A49 1.96894 -0.00010 0.00042 0.00206 0.00248 1.97142 A50 1.91353 0.00025 0.00207 0.00139 0.00346 1.91699 A51 1.90095 0.00002 -0.00092 -0.00115 -0.00207 1.89887 A52 1.89340 -0.00004 -0.00028 0.00025 -0.00004 1.89336 A53 1.90432 -0.00007 -0.00034 -0.00169 -0.00204 1.90228 A54 1.90196 0.00004 0.00034 0.00082 0.00115 1.90311 A55 1.92679 0.00008 0.00028 -0.00041 -0.00013 1.92666 A56 1.93629 0.00009 0.00081 0.00144 0.00225 1.93854 A57 1.88710 -0.00006 -0.00071 -0.00045 -0.00116 1.88594 A58 1.90408 -0.00004 -0.00022 -0.00082 -0.00104 1.90304 A59 1.90681 -0.00012 -0.00054 -0.00062 -0.00116 1.90564 A60 1.89079 0.00003 -0.00020 0.00020 0.00000 1.89080 A61 1.92964 0.00007 0.00080 0.00117 0.00197 1.93161 A62 1.96178 0.00014 0.00067 -0.00014 0.00053 1.96231 A63 1.89643 -0.00003 -0.00003 0.00012 0.00009 1.89652 A64 1.87982 -0.00011 -0.00069 -0.00065 -0.00134 1.87848 A65 1.90366 -0.00010 -0.00060 -0.00073 -0.00133 1.90233 A66 2.03667 0.00125 0.00315 -0.00335 -0.00028 2.03639 A67 2.37433 -0.00098 -0.00262 0.00312 0.00049 2.37483 A68 1.85629 -0.00016 -0.00075 -0.00121 -0.00191 1.85439 A69 2.13178 0.00004 -0.00007 0.00089 0.00081 2.13259 A70 1.87134 0.00004 -0.00027 -0.00044 -0.00069 1.87065 A71 2.27988 -0.00007 0.00035 -0.00044 -0.00010 2.27978 A72 1.86856 0.00012 0.00009 -0.00024 -0.00015 1.86841 A73 2.13325 -0.00006 -0.00090 -0.00027 -0.00118 2.13207 A74 2.28108 -0.00006 0.00085 0.00060 0.00145 2.28252 A75 1.94664 -0.00027 0.00049 -0.01005 -0.00957 1.93706 A76 1.89603 0.00007 0.00053 0.00185 0.00241 1.89844 A77 1.88147 0.00030 -0.00011 0.00627 0.00616 1.88763 A78 1.91077 0.00024 0.00085 0.00987 0.01073 1.92150 A79 1.89620 -0.00002 0.00027 -0.00088 -0.00058 1.89562 A80 1.93288 -0.00033 -0.00210 -0.00738 -0.00948 1.92340 A81 1.87260 0.00023 0.00082 0.00513 0.00595 1.87854 A82 1.94220 -0.00003 0.00113 -0.00435 -0.00322 1.93898 A83 1.95585 -0.00006 -0.00027 0.00065 0.00038 1.95623 A84 1.89179 -0.00006 -0.00033 0.00101 0.00068 1.89247 A85 1.89420 -0.00012 -0.00083 -0.00363 -0.00446 1.88973 A86 1.90534 0.00003 -0.00054 0.00124 0.00070 1.90604 A87 1.90410 -0.00019 -0.00172 0.00085 -0.00090 1.90321 A88 1.91584 0.00051 0.00326 0.00668 0.00995 1.92579 A89 1.94562 -0.00029 -0.00087 -0.00832 -0.00919 1.93644 A90 1.90224 -0.00010 -0.00034 0.00042 0.00007 1.90231 A91 1.88872 0.00012 -0.00041 0.00130 0.00086 1.88958 A92 1.90667 -0.00006 0.00003 -0.00086 -0.00081 1.90586 A93 1.90220 -0.00012 -0.00074 -0.00331 -0.00405 1.89815 A94 1.95609 0.00015 0.00055 0.00110 0.00163 1.95773 A95 1.92226 0.00031 0.00185 0.00521 0.00706 1.92932 A96 1.88512 -0.00010 -0.00077 -0.00329 -0.00406 1.88105 A97 1.89730 -0.00010 -0.00059 0.00030 -0.00028 1.89702 A98 1.89968 -0.00016 -0.00038 -0.00020 -0.00060 1.89909 A99 1.91663 -0.00045 -0.00042 0.00021 -0.00016 1.91647 A100 2.17265 0.00026 0.00016 -0.00066 -0.00053 2.17212 A101 2.19363 0.00021 0.00019 0.00056 0.00073 2.19437 A102 2.11468 -0.00034 -0.00093 0.00003 -0.00092 2.11376 A103 1.88328 0.00051 -0.00012 -0.00003 -0.00014 1.88315 A104 2.28520 -0.00017 0.00104 -0.00002 0.00100 2.28621 A105 1.86404 0.00016 -0.00026 0.00037 0.00012 1.86417 A106 2.12750 -0.00010 -0.00046 0.00036 -0.00012 2.12738 A107 2.29161 -0.00005 0.00071 -0.00066 0.00003 2.29164 A108 1.90743 0.00005 -0.00045 0.00282 0.00235 1.90978 A109 1.88526 -0.00006 0.00048 -0.00321 -0.00272 1.88254 A110 1.88361 0.00011 -0.00014 0.00285 0.00271 1.88631 A111 1.92528 -0.00015 -0.00056 -0.00159 -0.00215 1.92313 A112 1.92114 0.00046 0.00134 0.00141 0.00274 1.92388 A113 1.94006 -0.00041 -0.00068 -0.00217 -0.00285 1.93722 A114 1.88449 -0.00010 -0.00045 -0.00012 -0.00057 1.88392 A115 1.93996 0.00032 0.00147 0.00172 0.00319 1.94314 A116 1.94482 0.00013 0.00065 0.00069 0.00133 1.94615 A117 1.89134 -0.00003 0.00011 0.00068 0.00079 1.89213 A118 1.89027 -0.00010 -0.00097 -0.00123 -0.00220 1.88808 A119 1.91134 -0.00023 -0.00087 -0.00179 -0.00266 1.90868 A120 1.89696 0.00006 0.00032 0.00009 0.00041 1.89737 A121 1.93279 -0.00003 0.00011 -0.00025 -0.00014 1.93266 A122 1.94649 0.00007 0.00069 -0.00001 0.00067 1.94716 A123 1.89832 -0.00002 -0.00035 -0.00005 -0.00041 1.89791 A124 1.88549 -0.00006 -0.00055 0.00043 -0.00012 1.88537 A125 1.90262 -0.00003 -0.00026 -0.00019 -0.00044 1.90217 A126 1.89653 0.00003 0.00048 -0.00044 0.00004 1.89657 A127 1.93880 -0.00001 0.00056 0.00080 0.00136 1.94016 A128 1.92578 0.00036 0.00082 0.00048 0.00129 1.92707 A129 1.89011 -0.00009 -0.00102 -0.00202 -0.00305 1.88707 A130 1.91030 -0.00017 -0.00088 -0.00023 -0.00111 1.90919 A131 1.90184 -0.00014 -0.00002 0.00135 0.00133 1.90316 A132 2.06970 0.00012 -0.00054 -0.00205 -0.00260 2.06710 A133 2.16699 -0.00007 0.00088 0.00229 0.00317 2.17016 A134 2.04445 -0.00005 -0.00035 -0.00016 -0.00051 2.04394 A135 2.07344 -0.00002 -0.00041 -0.00043 -0.00084 2.07259 A136 2.12726 0.00002 0.00037 0.00031 0.00067 2.12793 A137 2.08248 0.00000 0.00004 0.00013 0.00016 2.08265 A138 2.09702 0.00002 0.00023 0.00042 0.00065 2.09767 A139 2.09086 -0.00004 -0.00027 -0.00029 -0.00056 2.09030 A140 2.09531 0.00002 0.00003 -0.00013 -0.00009 2.09522 A141 2.09752 0.00002 0.00009 -0.00004 0.00005 2.09758 A142 2.08633 0.00000 0.00003 0.00004 0.00006 2.08640 A143 2.09932 -0.00002 -0.00012 0.00000 -0.00012 2.09920 A144 2.09536 -0.00004 -0.00024 -0.00025 -0.00049 2.09487 A145 2.09566 0.00002 0.00016 0.00016 0.00031 2.09598 A146 2.09216 0.00002 0.00008 0.00009 0.00017 2.09233 A147 2.12173 0.00004 0.00006 -0.00005 0.00001 2.12175 A148 2.09112 -0.00003 0.00028 0.00023 0.00051 2.09163 A149 2.07032 -0.00001 -0.00035 -0.00018 -0.00053 2.06979 A150 3.23596 -0.00031 0.00337 -0.03195 -0.02833 3.20763 A151 3.06125 0.00112 0.00615 0.01207 0.01834 3.07959 D1 -1.02565 -0.00005 0.02235 -0.15862 -0.13605 -1.16171 D2 -2.81008 -0.00078 0.01611 -0.09521 -0.07942 -2.88950 D3 2.19628 -0.00118 0.01620 -0.17069 -0.15439 2.04189 D4 0.31921 -0.00321 -0.00464 -0.03018 -0.03474 0.28447 D5 2.98023 -0.00138 -0.00039 -0.04947 -0.04993 2.93030 D6 -0.15457 -0.00162 -0.00293 -0.09306 -0.09593 -0.25050 D7 2.66516 -0.00108 0.00289 -0.10310 -0.10016 2.56500 D8 -2.00116 -0.00098 -0.00881 -0.01219 -0.02087 -2.02203 D9 0.81858 -0.00044 -0.00299 -0.02222 -0.02510 0.79348 D10 1.11282 -0.00036 -0.00242 -0.01395 -0.01640 1.09642 D11 -2.35063 0.00018 0.00340 -0.02398 -0.02063 -2.37126 D12 1.68043 0.00212 0.01145 -0.02249 -0.01064 1.66979 D13 -1.23925 0.00131 0.01288 -0.01220 0.00100 -1.23825 D14 -0.99169 0.00059 0.00795 0.00153 0.00945 -0.98224 D15 2.37181 -0.00022 0.00938 0.01183 0.02110 2.39291 D16 0.83058 -0.00318 -0.00604 0.09373 0.08769 0.91826 D17 -0.53639 0.00035 -0.00166 -0.01405 -0.01576 -0.55215 D18 1.48462 0.00167 -0.00119 -0.01048 -0.01170 1.47292 D19 -2.65785 0.00034 -0.00297 -0.01564 -0.01865 -2.67650 D20 2.37944 -0.00020 -0.00638 0.01511 0.00874 2.38817 D21 -1.88273 0.00112 -0.00591 0.01868 0.01279 -1.86994 D22 0.25798 -0.00020 -0.00769 0.01352 0.00584 0.26382 D23 -0.46710 -0.00043 -0.00056 0.02034 0.01985 -0.44725 D24 2.88974 -0.00045 -0.00376 0.02629 0.02259 2.91232 D25 2.86926 0.00003 0.00338 -0.00465 -0.00123 2.86802 D26 -0.05709 0.00001 0.00019 0.00130 0.00150 -0.05559 D27 0.21145 0.00034 0.00443 -0.02744 -0.02304 0.18842 D28 -2.91123 0.00033 0.00330 -0.02441 -0.02115 -2.93238 D29 -3.12954 -0.00010 0.00013 -0.00125 -0.00112 -3.13065 D30 0.03097 -0.00011 -0.00101 0.00179 0.00077 0.03174 D31 -2.77143 -0.00058 -0.00523 0.00617 0.00097 -2.77046 D32 0.06187 0.00009 0.00069 -0.00382 -0.00315 0.05871 D33 0.54254 -0.00066 0.00187 -0.00373 -0.00183 0.54070 D34 -2.90735 0.00001 0.00779 -0.01373 -0.00596 -2.91331 D35 -0.04403 -0.00015 -0.00130 0.00499 0.00371 -0.04032 D36 3.11861 -0.00004 -0.00173 0.00163 -0.00009 3.11852 D37 2.94187 -0.00022 -0.00780 0.01322 0.00544 2.94730 D38 -0.17868 -0.00011 -0.00823 0.00987 0.00164 -0.17704 D39 0.12928 -0.00006 -0.00068 0.01914 0.01845 0.14773 D40 -2.03251 0.00013 -0.00032 0.02076 0.02044 -2.01207 D41 2.17355 0.00000 -0.00078 0.02095 0.02017 2.19373 D42 -2.82327 -0.00010 0.00707 0.00851 0.01558 -2.80769 D43 1.29812 0.00009 0.00744 0.01013 0.01757 1.31570 D44 -0.77900 -0.00003 0.00698 0.01032 0.01731 -0.76169 D45 0.69708 -0.00012 0.00716 0.00251 0.00963 0.70671 D46 -1.35170 -0.00220 0.00715 0.00132 0.00844 -1.34326 D47 2.81100 -0.00045 0.00705 0.00467 0.01169 2.82269 D48 -2.45996 0.00019 -0.00583 -0.00850 -0.01433 -2.47430 D49 1.77445 -0.00188 -0.00584 -0.00969 -0.01552 1.75893 D50 -0.34605 -0.00014 -0.00594 -0.00634 -0.01227 -0.35831 D51 0.19585 -0.00027 -0.00987 0.00028 -0.00959 0.18627 D52 -3.10564 0.00015 -0.01128 -0.00649 -0.01773 -3.12337 D53 -2.93278 -0.00053 0.00103 0.00953 0.01055 -2.92224 D54 0.04890 -0.00011 -0.00038 0.00275 0.00241 0.05131 D55 0.00117 -0.00018 0.01064 0.00802 0.01863 0.01980 D56 3.12379 -0.00011 0.01118 0.00873 0.01985 -3.13954 D57 3.12890 0.00010 -0.00103 -0.00185 -0.00288 3.12602 D58 -0.03166 0.00017 -0.00049 -0.00115 -0.00166 -0.03332 D59 2.88742 0.00090 0.00014 -0.01316 -0.01298 2.87443 D60 -0.04778 0.00001 0.00110 -0.00333 -0.00227 -0.05005 D61 -0.22404 0.00072 -0.01290 -0.00704 -0.01987 -0.24391 D62 3.12394 -0.00017 -0.01194 0.00279 -0.00915 3.11479 D63 0.02896 0.00010 -0.00138 0.00270 0.00134 0.03031 D64 -3.13643 0.00005 0.00055 0.00622 0.00676 -3.12967 D65 -3.14025 0.00026 0.01059 -0.00315 0.00751 -3.13275 D66 -0.02246 0.00020 0.01252 0.00037 0.01293 -0.00953 D67 -0.11552 0.00011 0.01011 -0.04282 -0.03271 -0.14823 D68 1.99206 0.00029 0.01183 -0.03561 -0.02380 1.96826 D69 -2.19571 0.00010 0.00955 -0.03979 -0.03024 -2.22595 D70 3.05945 -0.00009 -0.00436 -0.03594 -0.04029 3.01916 D71 -1.11616 0.00010 -0.00264 -0.02873 -0.03138 -1.14753 D72 0.97925 -0.00009 -0.00492 -0.03291 -0.03781 0.94144 D73 0.08450 0.00056 -0.00123 0.01177 0.01051 0.09501 D74 2.10686 0.00060 -0.00150 0.01540 0.01395 2.12082 D75 -2.05236 0.00057 0.00029 0.01430 0.01458 -2.03778 D76 -3.00279 -0.00031 -0.00613 -0.01077 -0.01694 -3.01973 D77 -0.98043 -0.00026 -0.00640 -0.00714 -0.01350 -0.99392 D78 1.14353 -0.00030 -0.00461 -0.00824 -0.01287 1.13066 D79 -3.10854 -0.00117 -0.00565 -0.01736 -0.02308 -3.13161 D80 0.00915 -0.00052 -0.00836 -0.01263 -0.02103 -0.01189 D81 -0.01431 -0.00048 -0.00137 0.00217 0.00080 -0.01351 D82 3.10338 0.00017 -0.00407 0.00690 0.00284 3.10622 D83 -0.04047 0.00069 0.00414 0.01183 0.01591 -0.02456 D84 3.10643 0.00106 0.00721 0.01449 0.02162 3.12805 D85 -3.13753 -0.00011 0.00014 -0.00685 -0.00668 3.13897 D86 0.00937 0.00026 0.00321 -0.00418 -0.00097 0.00840 D87 0.01366 0.00051 -0.00096 0.00065 -0.00032 0.01334 D88 -3.10367 -0.00014 0.00178 -0.00413 -0.00237 -3.10604 D89 3.08002 0.00075 0.00411 0.01892 0.02305 3.10307 D90 -0.03731 0.00009 0.00686 0.01414 0.02100 -0.01631 D91 -0.00748 -0.00034 0.00293 -0.00323 -0.00029 -0.00777 D92 3.12678 0.00001 0.00132 0.00532 0.00663 3.13341 D93 -3.07706 -0.00069 -0.00182 -0.02096 -0.02276 -3.09981 D94 0.05721 -0.00034 -0.00343 -0.01242 -0.01583 0.04137 D95 0.10380 -0.00007 -0.00759 -0.03200 -0.03959 0.06421 D96 2.19881 -0.00025 -0.00825 -0.03419 -0.04244 2.15637 D97 -1.98524 -0.00071 -0.00886 -0.03698 -0.04585 -2.03109 D98 -3.12447 0.00027 -0.00178 -0.01085 -0.01262 -3.13709 D99 -1.02946 0.00009 -0.00243 -0.01305 -0.01547 -1.04494 D100 1.06967 -0.00037 -0.00305 -0.01584 -0.01888 1.05079 D101 1.14665 -0.00080 0.00292 0.00447 0.00743 1.15408 D102 -1.92409 -0.00079 0.00322 0.00313 0.00640 -1.91769 D103 -0.93163 0.00027 0.00289 0.00117 0.00402 -0.92761 D104 2.28082 0.00028 0.00320 -0.00017 0.00299 2.28380 D105 -3.01150 0.00027 0.00169 0.00090 0.00259 -3.00892 D106 0.20095 0.00027 0.00200 -0.00044 0.00155 0.20250 D107 0.00780 0.00015 0.00137 -0.00408 -0.00271 0.00509 D108 3.12592 0.00002 0.00182 -0.00030 0.00154 3.12746 D109 -3.11267 0.00013 0.00011 -0.00072 -0.00063 -3.11330 D110 0.00544 0.00001 0.00056 0.00306 0.00362 0.00906 D111 3.08596 0.00024 0.00731 0.01269 0.02000 3.10596 D112 -1.09789 0.00017 0.00574 0.01192 0.01766 -1.08023 D113 1.02817 0.00018 0.00708 0.01214 0.01922 1.04740 D114 -1.05852 0.00007 0.00799 0.01028 0.01828 -1.04024 D115 1.04082 -0.00001 0.00642 0.00951 0.01593 1.05675 D116 -3.11631 0.00001 0.00776 0.00974 0.01750 -3.09880 D117 1.03778 0.00003 0.00740 0.00927 0.01667 1.05445 D118 3.13712 -0.00004 0.00583 0.00850 0.01433 -3.13174 D119 -1.02000 -0.00003 0.00717 0.00873 0.01590 -1.00411 D120 -3.07335 -0.00006 0.02030 0.01811 0.03841 -3.03494 D121 -1.00329 -0.00007 0.01981 0.01781 0.03762 -0.96567 D122 1.11314 -0.00010 0.01985 0.01771 0.03756 1.15070 D123 1.06143 0.00013 0.01980 0.01985 0.03964 1.10107 D124 3.13149 0.00013 0.01930 0.01955 0.03885 -3.11284 D125 -1.03527 0.00010 0.01935 0.01945 0.03879 -0.99647 D126 -1.01415 0.00019 0.02060 0.02021 0.04081 -0.97333 D127 1.05592 0.00018 0.02010 0.01992 0.04002 1.09594 D128 -3.11084 0.00015 0.02015 0.01981 0.03996 -3.07088 D129 -3.01306 0.00002 0.00590 0.00682 0.01271 -3.00035 D130 -0.93676 0.00004 0.00620 0.00778 0.01398 -0.92279 D131 1.19508 0.00005 0.00647 0.00758 0.01405 1.20913 D132 -0.93286 0.00003 0.00625 0.00807 0.01432 -0.91854 D133 1.14344 0.00005 0.00655 0.00903 0.01559 1.15902 D134 -3.00790 0.00006 0.00682 0.00883 0.01566 -2.99224 D135 1.19077 -0.00006 0.00499 0.00745 0.01243 1.20321 D136 -3.01611 -0.00004 0.00529 0.00841 0.01370 -3.00241 D137 -0.88427 -0.00003 0.00556 0.00821 0.01377 -0.87049 D138 0.00161 -0.00016 0.00112 -0.00092 0.00021 0.00182 D139 -3.11343 -0.00009 -0.00099 -0.00482 -0.00579 -3.11922 D140 3.12204 -0.00008 0.00172 -0.00011 0.00159 3.12362 D141 0.00700 -0.00001 -0.00040 -0.00402 -0.00442 0.00258 D142 -3.03413 -0.00012 -0.00763 -0.03671 -0.04436 -3.07849 D143 -0.96737 -0.00007 -0.00690 -0.03481 -0.04173 -1.00910 D144 1.17155 -0.00008 -0.00698 -0.03590 -0.04289 1.12866 D145 1.15012 -0.00019 -0.00917 -0.03915 -0.04831 1.10181 D146 -3.06631 -0.00014 -0.00844 -0.03724 -0.04568 -3.11199 D147 -0.92739 -0.00016 -0.00852 -0.03833 -0.04684 -0.97423 D148 -0.96271 0.00008 -0.00729 -0.03558 -0.04287 -1.00558 D149 1.10405 0.00013 -0.00656 -0.03368 -0.04024 1.06381 D150 -3.04021 0.00011 -0.00664 -0.03477 -0.04141 -3.08162 D151 3.13663 0.00001 -0.01082 -0.01116 -0.02199 3.11464 D152 -1.06325 0.00008 -0.01032 -0.00612 -0.01645 -1.07969 D153 1.05179 0.00016 -0.00865 -0.00816 -0.01683 1.03496 D154 -1.01698 -0.00012 -0.00936 -0.01623 -0.02557 -1.04255 D155 1.06633 -0.00005 -0.00886 -0.01119 -0.02002 1.04630 D156 -3.10182 0.00003 -0.00719 -0.01323 -0.02041 -3.12223 D157 1.07347 -0.00020 -0.00978 -0.01562 -0.02541 1.04807 D158 -3.12640 -0.00013 -0.00929 -0.01058 -0.01987 3.13692 D159 -1.01137 -0.00005 -0.00761 -0.01262 -0.02025 -1.03162 D160 3.13006 -0.00008 -0.00420 -0.02973 -0.03394 3.09612 D161 -1.06750 -0.00019 -0.00531 -0.03533 -0.04065 -1.10815 D162 1.05009 -0.00008 -0.00413 -0.03120 -0.03532 1.01477 D163 1.01804 0.00007 -0.00488 -0.02081 -0.02569 0.99235 D164 3.10366 -0.00003 -0.00600 -0.02641 -0.03240 3.07126 D165 -1.06193 0.00008 -0.00481 -0.02228 -0.02708 -1.08901 D166 -1.08113 -0.00001 -0.00482 -0.02791 -0.03274 -1.11387 D167 1.00449 -0.00011 -0.00593 -0.03350 -0.03945 0.96504 D168 3.12209 -0.00000 -0.00475 -0.02937 -0.03412 3.08796 D169 -0.00113 0.00005 -0.00374 0.00452 0.00077 -0.00036 D170 -3.13444 -0.00034 -0.00192 -0.00515 -0.00705 -3.14150 D171 -3.13671 0.00047 -0.00026 0.00753 0.00725 -3.12945 D172 0.01317 0.00008 0.00157 -0.00213 -0.00057 0.01260 D173 3.13271 -0.00024 0.00034 -0.00241 -0.00207 3.13064 D174 -1.07823 -0.00015 0.00105 -0.00065 0.00040 -1.07783 D175 1.05894 -0.00013 0.00143 -0.00124 0.00019 1.05913 D176 1.06246 -0.00011 0.00037 0.00074 0.00112 1.06358 D177 3.13470 -0.00003 0.00108 0.00251 0.00359 3.13829 D178 -1.01131 0.00000 0.00146 0.00192 0.00338 -1.00793 D179 -1.08472 0.00020 0.00070 0.00361 0.00431 -1.08041 D180 0.98752 0.00028 0.00141 0.00537 0.00678 0.99430 D181 3.12470 0.00030 0.00179 0.00478 0.00657 3.13127 D182 -3.11875 -0.00005 -0.00400 -0.00873 -0.01273 -3.13148 D183 -1.03446 -0.00004 -0.00416 -0.00889 -0.01305 -1.04752 D184 1.08766 -0.00005 -0.00394 -0.00931 -0.01325 1.07441 D185 -1.03500 -0.00011 -0.00459 -0.00819 -0.01277 -1.04778 D186 1.04929 -0.00010 -0.00475 -0.00835 -0.01310 1.03619 D187 -3.11178 -0.00011 -0.00453 -0.00877 -0.01330 -3.12507 D188 1.10109 0.00009 -0.00374 -0.00898 -0.01272 1.08837 D189 -3.09781 0.00010 -0.00390 -0.00914 -0.01304 -3.11085 D190 -0.97568 0.00008 -0.00368 -0.00956 -0.01324 -0.98892 D191 -3.12614 0.00021 -0.00562 -0.00974 -0.01536 -3.14150 D192 -1.04859 0.00012 -0.00624 -0.01202 -0.01826 -1.06685 D193 1.06256 0.00018 -0.00534 -0.00947 -0.01481 1.04775 D194 1.07669 -0.00018 -0.00576 -0.01567 -0.02143 1.05526 D195 -3.12894 -0.00027 -0.00638 -0.01795 -0.02433 3.12991 D196 -1.01779 -0.00021 -0.00548 -0.01540 -0.02088 -1.03868 D197 -1.06180 -0.00003 -0.00551 -0.01314 -0.01866 -1.08046 D198 1.01576 -0.00012 -0.00613 -0.01543 -0.02156 0.99420 D199 3.12690 -0.00006 -0.00523 -0.01287 -0.01810 3.10880 D200 0.04947 -0.00003 -0.00100 -0.00132 -0.00232 0.04715 D201 -3.08764 0.00000 -0.00049 -0.00094 -0.00143 -3.08907 D202 3.12518 -0.00004 -0.00124 0.00003 -0.00121 3.12398 D203 -0.01193 -0.00001 -0.00073 0.00042 -0.00031 -0.01224 D204 3.08340 0.00001 0.00056 0.00114 0.00170 3.08510 D205 -0.05319 0.00002 0.00144 0.00186 0.00330 -0.04989 D206 0.01173 0.00002 0.00087 -0.00011 0.00076 0.01249 D207 -3.12487 0.00002 0.00175 0.00061 0.00236 -3.12251 D208 -3.13893 -0.00002 -0.00036 -0.00043 -0.00079 -3.13971 D209 0.00442 -0.00001 -0.00016 -0.00086 -0.00102 0.00340 D210 0.00717 0.00001 0.00016 -0.00004 0.00011 0.00728 D211 -3.13267 0.00002 0.00035 -0.00047 -0.00012 -3.13279 D212 3.14109 0.00004 0.00108 0.00164 0.00272 -3.13938 D213 0.00372 0.00003 0.00094 0.00097 0.00191 0.00563 D214 0.00125 0.00004 0.00127 0.00121 0.00248 0.00373 D215 -3.13612 0.00004 0.00113 0.00054 0.00167 -3.13445 D216 3.13517 -0.00001 -0.00083 -0.00023 -0.00106 3.13410 D217 -0.00389 -0.00002 -0.00080 -0.00067 -0.00147 -0.00536 D218 -0.00220 -0.00002 -0.00097 -0.00090 -0.00187 -0.00407 D219 -3.14126 -0.00003 -0.00094 -0.00133 -0.00228 3.13965 D220 -0.00408 -0.00000 -0.00012 0.00024 0.00011 -0.00397 D221 3.13257 -0.00001 -0.00099 -0.00047 -0.00146 3.13111 D222 3.14004 -0.00001 -0.00009 -0.00020 -0.00029 3.13975 D223 -0.00650 -0.00001 -0.00096 -0.00090 -0.00186 -0.00836 Item Value Threshold Converged? Maximum Force 0.003316 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.318431 0.001800 NO RMS Displacement 0.056758 0.001200 NO Predicted change in Energy=-6.206221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.788792 -0.653568 0.156539 2 16 0 -1.715545 0.659597 -1.448920 3 16 0 -4.555046 -0.093159 0.020682 4 16 0 -3.616675 1.194139 1.274829 5 16 0 -1.956511 0.138156 1.895351 6 7 0 1.756887 -0.334952 1.140233 7 7 0 0.793257 -1.624005 2.616665 8 7 0 1.565690 -0.736676 -1.334611 9 7 0 0.187023 -2.116623 -2.307128 10 7 0 1.411175 1.638391 -0.468189 11 7 0 0.234988 3.465379 -0.181790 12 5 0 2.134347 0.242201 -0.261113 13 6 0 0.618870 -1.056417 1.385821 14 6 0 2.600500 -0.396615 2.243419 15 1 0 3.557344 0.115628 2.266816 16 6 0 2.002986 -1.194117 3.165973 17 1 0 2.333683 -1.505406 4.150483 18 6 0 -0.003667 -2.716336 3.268773 19 6 0 -0.997968 -3.326091 2.274232 20 1 0 -1.527948 -4.142247 2.789214 21 1 0 -1.736638 -2.600337 1.907435 22 1 0 -0.454293 -3.750341 1.414350 23 6 0 -0.709418 -2.164151 4.516379 24 1 0 -1.200949 -2.994516 5.048442 25 1 0 0.023534 -1.705611 5.201145 26 1 0 -1.466203 -1.415434 4.243357 27 6 0 0.976324 -3.834847 3.687058 28 1 0 0.388488 -4.699180 4.031702 29 1 0 1.596488 -4.148575 2.831910 30 1 0 1.634620 -3.528747 4.513572 31 6 0 0.338280 -1.318586 -1.214936 32 6 0 2.153081 -1.119949 -2.534469 33 1 0 3.130944 -0.760306 -2.840733 34 6 0 1.296293 -1.982395 -3.143657 35 1 0 1.381275 -2.521777 -4.080733 36 6 0 -0.962964 -3.005371 -2.655834 37 6 0 -1.956205 -3.099597 -1.492565 38 1 0 -2.742446 -3.814863 -1.782190 39 1 0 -1.464728 -3.472899 -0.581297 40 1 0 -2.432721 -2.132187 -1.276308 41 6 0 -1.663016 -2.442154 -3.904038 42 1 0 -2.494747 -3.109243 -4.181543 43 1 0 -2.063029 -1.437420 -3.697822 44 1 0 -0.965471 -2.386809 -4.755964 45 6 0 -0.410584 -4.413245 -2.945667 46 1 0 -1.254112 -5.087574 -3.157936 47 1 0 0.257683 -4.425323 -3.820346 48 1 0 0.139681 -4.799980 -2.072759 49 6 0 0.675206 2.337310 0.399660 50 1 0 0.454781 2.019235 1.413872 51 6 0 1.429662 2.338947 -1.660602 52 1 0 1.973375 1.963922 -2.523986 53 6 0 0.698343 3.479325 -1.488705 54 1 0 0.467288 4.290972 -2.169858 55 6 0 -0.657259 4.515940 0.408001 56 6 0 -0.953837 4.170011 1.869569 57 1 0 -1.598868 4.959981 2.280416 58 1 0 -1.484702 3.208266 1.954075 59 1 0 -0.030916 4.132056 2.471165 60 6 0 0.078036 5.862012 0.320473 61 1 0 -0.561243 6.642736 0.759804 62 1 0 1.026464 5.825288 0.879267 63 1 0 0.288062 6.141322 -0.723822 64 6 0 -1.961554 4.546540 -0.406502 65 1 0 -2.624524 5.315629 0.018753 66 1 0 -1.766936 4.806031 -1.459594 67 1 0 -2.464045 3.566475 -0.364574 68 6 0 3.742996 0.402583 -0.399098 69 6 0 4.537615 -0.765982 -0.406056 70 1 0 4.039522 -1.743675 -0.363389 71 6 0 5.933522 -0.710394 -0.459122 72 1 0 6.520941 -1.633194 -0.464901 73 6 0 6.579946 0.534242 -0.503166 74 1 0 7.671387 0.585643 -0.546882 75 6 0 5.818906 1.707513 -0.486603 76 1 0 6.314872 2.682104 -0.513561 77 6 0 4.417657 1.636966 -0.432791 78 1 0 3.846057 2.571509 -0.410813 79 16 0 -3.698172 0.359159 -1.876556 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0857676 0.0717714 0.0621613 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7401.3755563341 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186979 LenP2D= 358843. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 108 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.43D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999747 0.007213 -0.001808 0.021212 Ang= 2.58 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73418427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 4627. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 4402 1308. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 4332. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3951 946. EnCoef did 7 forward-backward iterations Error on total polarization charges = 0.02444 SCF Done: E(RMN15L) = -4904.31021652 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186979 LenP2D= 358843. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.002184207 -0.001363435 -0.000737642 2 16 -0.001314425 -0.002523528 0.001114416 3 16 0.003881868 -0.001879926 -0.005305302 4 16 0.002376829 -0.000150575 0.002078123 5 16 -0.001086547 0.000124620 -0.001079765 6 7 -0.000009150 0.000037326 -0.000334377 7 7 -0.000023653 -0.000228427 0.000794202 8 7 0.000026027 -0.000058274 0.000039271 9 7 0.000024883 -0.000529866 -0.000043940 10 7 0.000981202 -0.000816907 0.000144670 11 7 -0.000389429 -0.000514505 0.000048018 12 5 -0.000468541 0.000502567 -0.000103526 13 6 -0.000652243 -0.000644460 -0.000124469 14 6 -0.000096277 0.000290632 0.000598366 15 1 -0.000098866 0.000002488 -0.000016729 16 6 0.000176505 0.000353114 -0.000497014 17 1 -0.000044696 -0.000093897 -0.000009860 18 6 0.000286077 -0.000161669 -0.000120570 19 6 -0.000192554 0.000209472 -0.000251772 20 1 -0.000124081 -0.000108404 0.000210834 21 1 -0.000070514 0.000261697 0.000004776 22 1 0.000279238 0.000046053 0.000005633 23 6 -0.000110862 -0.000063321 0.000179133 24 1 0.000057609 -0.000052967 -0.000057486 25 1 0.000042287 0.000053996 -0.000028369 26 1 -0.000028708 0.000078821 -0.000090657 27 6 0.000074971 0.000000077 -0.000180815 28 1 -0.000032128 -0.000051835 0.000052467 29 1 -0.000023904 -0.000056057 -0.000035018 30 1 -0.000057754 0.000108183 -0.000041796 31 6 -0.000692331 0.000720401 -0.000650652 32 6 0.000227644 -0.000450877 -0.000171392 33 1 -0.000047349 -0.000077210 0.000118638 34 6 0.000316752 0.000043894 0.000265327 35 1 0.000053043 0.000058348 -0.000004836 36 6 -0.000258260 0.000305821 -0.000071206 37 6 -0.000236963 -0.000093483 -0.000014409 38 1 0.000138146 -0.000106460 0.000072893 39 1 0.000097618 -0.000034702 -0.000180888 40 1 -0.000094501 0.000012145 0.000014737 41 6 0.000052411 0.000311033 -0.000341798 42 1 0.000006777 -0.000026170 -0.000087028 43 1 0.000251143 0.000173441 0.000101220 44 1 0.000001028 -0.000176477 0.000022005 45 6 0.000394860 0.000182697 0.000134729 46 1 -0.000055158 -0.000145192 0.000218206 47 1 -0.000003835 0.000024228 -0.000077080 48 1 -0.000142257 0.000141470 0.000085286 49 6 -0.000524246 0.001081932 -0.000059267 50 1 -0.000197096 -0.000265686 0.000024159 51 6 -0.000477953 0.000205909 -0.000211696 52 1 0.000014058 -0.000176572 0.000059279 53 6 0.000413222 0.000232892 0.000001998 54 1 0.000011649 -0.000147662 0.000098106 55 6 0.000077631 0.000166080 -0.000088090 56 6 0.000259916 0.000125734 0.000229270 57 1 -0.000096113 -0.000065434 -0.000061357 58 1 0.000117472 -0.000062922 0.000181227 59 1 0.000026715 -0.000025266 -0.000081264 60 6 -0.000125705 0.000110036 -0.000289253 61 1 -0.000020266 0.000028290 -0.000027294 62 1 0.000013643 -0.000046797 0.000021880 63 1 0.000013170 -0.000055549 0.000096782 64 6 0.000408741 0.000124278 0.000221074 65 1 -0.000142662 -0.000008287 0.000057083 66 1 0.000050381 0.000035597 -0.000056246 67 1 0.000011940 0.000234392 -0.000494906 68 6 -0.000062289 0.000063838 -0.000057065 69 6 -0.000034648 0.000098490 0.000212564 70 1 0.000045016 0.000064468 0.000006744 71 6 0.000028668 -0.000089255 0.000100914 72 1 -0.000077186 -0.000051349 -0.000025102 73 6 0.000096623 0.000136918 -0.000036963 74 1 -0.000036601 0.000001374 -0.000019459 75 6 0.000045200 0.000090434 -0.000131025 76 1 -0.000013471 -0.000020275 0.000022658 77 6 -0.000133905 0.000029390 -0.000034311 78 1 0.000002461 -0.000046132 0.000008255 79 16 -0.005270501 0.004597233 0.004686749 ------------------------------------------------------------------- Cartesian Forces: Max 0.005305302 RMS 0.000818334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027215675 RMS 0.002709298 Search for a local minimum. Step number 44 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= -2.00D-04 DEPred=-6.21D-04 R= 3.22D-01 Trust test= 3.22D-01 RLast= 4.15D-01 DXMaxT set to 3.51D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 ITU= -1 1 1 0 1 -1 1 0 -1 1 -1 0 0 0 -1 1 -1 0 1 0 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00321 0.00336 0.00340 0.00407 Eigenvalues --- 0.00420 0.00439 0.00509 0.00533 0.00573 Eigenvalues --- 0.00732 0.00831 0.00911 0.01083 0.01218 Eigenvalues --- 0.01300 0.01409 0.01484 0.01524 0.01683 Eigenvalues --- 0.01758 0.01960 0.02035 0.02115 0.02171 Eigenvalues --- 0.02219 0.02245 0.02257 0.02282 0.02321 Eigenvalues --- 0.02333 0.02351 0.02477 0.02490 0.02509 Eigenvalues --- 0.02529 0.02569 0.02592 0.02608 0.02660 Eigenvalues --- 0.02685 0.03363 0.03637 0.04234 0.04389 Eigenvalues --- 0.04655 0.04773 0.05020 0.05349 0.05357 Eigenvalues --- 0.05421 0.05457 0.05479 0.05504 0.05547 Eigenvalues --- 0.05559 0.05580 0.05588 0.05630 0.05668 Eigenvalues --- 0.05744 0.05775 0.05790 0.05809 0.05856 Eigenvalues --- 0.05868 0.05890 0.05931 0.05965 0.06053 Eigenvalues --- 0.06135 0.06201 0.06387 0.06486 0.07401 Eigenvalues --- 0.07684 0.08584 0.09785 0.11622 0.11852 Eigenvalues --- 0.13370 0.13859 0.14584 0.15321 0.15365 Eigenvalues --- 0.15533 0.15627 0.15748 0.15859 0.15930 Eigenvalues --- 0.15949 0.15973 0.15981 0.15992 0.15995 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16008 0.16011 0.16014 0.16021 0.16026 Eigenvalues --- 0.16033 0.16055 0.16068 0.16100 0.16154 Eigenvalues --- 0.16190 0.16220 0.16330 0.16487 0.16699 Eigenvalues --- 0.17025 0.17217 0.17729 0.18047 0.18916 Eigenvalues --- 0.19943 0.20613 0.21954 0.22014 0.22100 Eigenvalues --- 0.22700 0.22889 0.23011 0.23283 0.23499 Eigenvalues --- 0.23604 0.23833 0.24273 0.24605 0.24979 Eigenvalues --- 0.25285 0.26087 0.26518 0.27576 0.27946 Eigenvalues --- 0.28892 0.29162 0.29262 0.29329 0.29743 Eigenvalues --- 0.29957 0.30069 0.30175 0.30272 0.30767 Eigenvalues --- 0.31134 0.32153 0.32661 0.33331 0.33859 Eigenvalues --- 0.35115 0.38368 0.40772 0.41414 0.42202 Eigenvalues --- 0.42781 0.44350 0.44427 0.46573 0.46706 Eigenvalues --- 0.47278 0.48005 0.48358 0.48812 0.49330 Eigenvalues --- 0.49851 0.50769 0.50979 0.51065 0.51152 Eigenvalues --- 0.51279 0.51306 0.51325 0.51337 0.51341 Eigenvalues --- 0.51350 0.51359 0.51364 0.51386 0.51393 Eigenvalues --- 0.51404 0.51417 0.51433 0.51452 0.51462 Eigenvalues --- 0.51470 0.51496 0.51498 0.51540 0.51619 Eigenvalues --- 0.51692 0.51838 0.52024 0.53573 0.54035 Eigenvalues --- 0.55049 0.56176 0.56515 0.57306 0.57604 Eigenvalues --- 0.57618 0.57634 0.57643 0.57670 0.57695 Eigenvalues --- 0.57709 0.57733 0.57741 0.57812 0.57896 Eigenvalues --- 0.58687 0.68335 0.84557 1.00722 1.22014 Eigenvalues --- 11.28752 RFO step: Lambda=-6.20895988D-04 EMin= 2.79833850D-03 Quartic linear search produced a step of -0.38683. Iteration 1 RMS(Cart)= 0.03083594 RMS(Int)= 0.00029796 Iteration 2 RMS(Cart)= 0.00049076 RMS(Int)= 0.00002450 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00002450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29295 -0.00609 0.00148 -0.00562 -0.00414 4.28881 R2 4.23141 -0.00542 -0.00248 -0.00090 -0.00338 4.22803 R3 3.61276 0.00026 -0.00292 0.00608 0.00319 3.61595 R4 3.58226 0.00038 -0.00222 0.00303 0.00085 3.58310 R5 3.87461 -0.00148 0.01744 -0.02464 -0.00720 3.86741 R6 3.83133 0.00100 0.00654 -0.00699 -0.00045 3.83088 R7 3.89865 0.00027 0.00286 -0.01079 -0.00793 3.89072 R8 2.95145 -0.00010 -0.00065 0.00049 -0.00022 2.95123 R9 2.58824 0.00083 0.00019 0.00077 0.00093 2.58917 R10 2.62699 0.00032 0.00073 -0.00103 -0.00031 2.62668 R11 2.58246 0.00041 0.00095 -0.00024 0.00073 2.58319 R12 2.63885 0.00026 0.00039 -0.00044 -0.00005 2.63880 R13 2.83681 -0.00042 -0.00126 0.00106 -0.00019 2.83662 R14 2.94820 0.00001 0.00281 -0.00114 0.00166 2.94986 R15 2.57688 0.00029 -0.00072 0.00168 0.00102 2.57790 R16 2.62637 0.00031 0.00058 -0.00091 -0.00033 2.62604 R17 2.57213 0.00048 0.00029 0.00015 0.00046 2.57259 R18 2.63769 0.00004 0.00056 -0.00028 0.00026 2.63796 R19 2.82445 -0.00055 -0.00025 0.00131 0.00106 2.82551 R20 2.99699 -0.00011 -0.00221 0.00054 -0.00167 2.99532 R21 2.52355 0.00056 -0.00003 -0.00003 -0.00005 2.52349 R22 2.61368 -0.00009 -0.00014 -0.00042 -0.00056 2.61313 R23 2.53844 0.00020 -0.00052 0.00059 0.00007 2.53851 R24 2.62047 0.00006 0.00044 -0.00045 -0.00002 2.62046 R25 2.83310 -0.00047 -0.00096 0.00022 -0.00074 2.83236 R26 3.06608 0.00011 -0.00017 0.00053 0.00036 3.06644 R27 2.05145 -0.00002 -0.00030 0.00030 0.00000 2.05146 R28 2.56623 -0.00047 -0.00086 0.00023 -0.00065 2.56558 R29 2.04887 -0.00006 -0.00019 0.00010 -0.00009 2.04878 R30 2.89662 -0.00042 -0.00031 -0.00088 -0.00119 2.89542 R31 2.90275 0.00004 0.00044 -0.00053 -0.00008 2.90267 R32 2.91925 -0.00016 -0.00017 0.00077 0.00061 2.91986 R33 2.08058 0.00026 0.00020 -0.00024 -0.00004 2.08055 R34 2.07603 -0.00013 -0.00038 -0.00004 -0.00042 2.07561 R35 2.08296 0.00027 0.00016 -0.00040 -0.00023 2.08273 R36 2.08230 -0.00006 -0.00061 0.00039 -0.00022 2.08209 R37 2.08417 0.00005 0.00004 -0.00010 -0.00007 2.08411 R38 2.07684 0.00003 -0.00043 -0.00007 -0.00051 2.07633 R39 2.07990 0.00007 0.00020 -0.00025 -0.00004 2.07986 R40 2.08240 -0.00002 -0.00012 -0.00012 -0.00023 2.08216 R41 2.07885 0.00012 -0.00055 0.00021 -0.00034 2.07851 R42 2.05221 -0.00013 -0.00033 0.00024 -0.00010 2.05211 R43 2.56962 -0.00032 -0.00036 0.00004 -0.00035 2.56927 R44 2.04952 0.00001 -0.00002 0.00001 -0.00002 2.04950 R45 2.89603 0.00006 0.00071 -0.00042 0.00029 2.89633 R46 2.90631 0.00002 0.00056 -0.00104 -0.00048 2.90583 R47 2.90996 0.00040 0.00070 0.00087 0.00157 2.91152 R48 2.08184 0.00013 -0.00001 -0.00016 -0.00017 2.08167 R49 2.07983 -0.00015 -0.00101 0.00036 -0.00065 2.07918 R50 2.07846 0.00006 -0.00123 0.00133 0.00009 2.07855 R51 2.08196 -0.00002 -0.00028 0.00005 -0.00023 2.08173 R52 2.08044 -0.00025 0.00015 -0.00057 -0.00041 2.08002 R53 2.08334 -0.00002 -0.00052 0.00023 -0.00029 2.08305 R54 2.07983 0.00025 0.00035 -0.00041 -0.00006 2.07977 R55 2.08024 0.00002 -0.00032 0.00030 -0.00003 2.08021 R56 2.08241 0.00018 0.00016 -0.00041 -0.00026 2.08215 R57 2.05136 0.00006 -0.00017 0.00040 0.00023 2.05160 R58 2.05425 0.00004 -0.00001 0.00016 0.00014 2.05439 R59 2.58059 -0.00039 -0.00045 0.00034 -0.00011 2.58048 R60 2.04940 -0.00003 -0.00016 0.00029 0.00013 2.04952 R61 2.89308 -0.00007 -0.00002 0.00018 0.00016 2.89323 R62 2.90319 0.00019 0.00022 0.00021 0.00043 2.90362 R63 2.90645 -0.00039 -0.00017 -0.00053 -0.00069 2.90576 R64 2.07776 0.00012 0.00017 -0.00032 -0.00015 2.07761 R65 2.08206 0.00018 -0.00027 0.00019 -0.00008 2.08197 R66 2.08311 -0.00003 -0.00031 0.00002 -0.00029 2.08282 R67 2.07974 0.00003 -0.00025 0.00017 -0.00008 2.07967 R68 2.08137 -0.00004 -0.00030 0.00006 -0.00025 2.08113 R69 2.08100 -0.00003 -0.00025 0.00004 -0.00021 2.08079 R70 2.08030 0.00010 0.00014 -0.00044 -0.00030 2.08000 R71 2.08232 0.00005 -0.00003 -0.00018 -0.00022 2.08210 R72 2.08280 -0.00055 -0.00054 0.00013 -0.00041 2.08239 R73 2.67048 0.00015 -0.00001 0.00036 0.00034 2.67082 R74 2.65908 0.00008 -0.00006 0.00014 0.00008 2.65917 R75 2.07509 -0.00002 -0.00028 0.00035 0.00007 2.07516 R76 2.64188 -0.00002 -0.00012 -0.00004 -0.00016 2.64171 R77 2.06720 -0.00008 -0.00033 0.00038 0.00005 2.06725 R78 2.65163 0.00017 0.00013 -0.00006 0.00007 2.65170 R79 2.06646 -0.00002 -0.00027 0.00034 0.00006 2.06653 R80 2.64293 0.00008 -0.00004 0.00006 0.00002 2.64295 R81 2.06710 -0.00003 -0.00028 0.00033 0.00005 2.06715 R82 2.65328 0.00012 0.00018 -0.00011 0.00007 2.65335 R83 2.07059 0.00000 -0.00037 0.00046 0.00009 2.07068 A1 1.70284 -0.01554 0.02154 -0.01387 0.00768 1.71052 A2 2.63954 0.00748 0.00406 0.01112 0.01548 2.65502 A3 1.50479 0.00597 -0.01058 0.00831 -0.00239 1.50240 A4 1.52995 0.01327 -0.00984 0.00909 -0.00080 1.52915 A5 1.52428 -0.00283 -0.00290 0.00178 -0.00114 1.52314 A6 2.04561 -0.02664 -0.00131 0.01987 0.01855 2.06416 A7 1.80648 0.00821 -0.00338 0.01558 0.01220 1.81867 A8 1.94665 -0.02722 0.00351 -0.00025 0.00326 1.94990 A9 2.16077 0.00014 -0.00121 0.00029 -0.00091 2.15987 A10 2.19168 -0.00026 -0.00015 0.00001 -0.00010 2.19158 A11 1.91619 0.00005 -0.00010 0.00050 0.00043 1.91662 A12 1.91451 0.00014 -0.00064 0.00092 0.00029 1.91480 A13 2.24686 0.00005 0.00165 -0.00023 0.00141 2.24827 A14 2.10950 -0.00018 -0.00115 0.00041 -0.00076 2.10874 A15 2.13583 -0.00016 0.00012 -0.00183 -0.00169 2.13415 A16 2.23067 0.00009 0.00049 0.00186 0.00228 2.23296 A17 1.91613 0.00009 -0.00043 0.00020 -0.00021 1.91591 A18 1.91369 0.00030 -0.00058 0.00049 -0.00005 1.91363 A19 2.24126 0.00038 0.00212 0.00069 0.00278 2.24404 A20 2.12801 -0.00068 -0.00160 -0.00094 -0.00257 2.12544 A21 2.24876 0.00028 -0.00179 0.00065 -0.00113 2.24763 A22 2.15602 -0.00021 0.00150 -0.00075 0.00077 2.15679 A23 1.87816 -0.00006 -0.00000 0.00054 0.00055 1.87871 A24 1.88272 0.00013 -0.00007 0.00007 0.00001 1.88273 A25 2.23093 -0.00023 -0.00074 -0.00043 -0.00114 2.22980 A26 2.16830 0.00011 0.00029 0.00106 0.00139 2.16969 A27 1.87280 -0.00183 -0.00079 0.00024 -0.00055 1.87224 A28 1.90951 0.00134 0.00046 -0.00389 -0.00342 1.90609 A29 1.93098 0.00011 0.00002 0.00051 0.00052 1.93150 A30 1.87163 0.00146 -0.00117 0.00212 0.00094 1.87257 A31 1.94431 0.00037 -0.00051 0.00282 0.00231 1.94662 A32 1.93261 -0.00140 0.00188 -0.00180 0.00008 1.93269 A33 1.96654 0.00103 0.00030 0.00016 0.00052 1.96706 A34 2.43505 -0.00065 -0.00004 0.00237 0.00228 2.43733 A35 1.84861 -0.00044 0.00007 -0.00113 -0.00109 1.84751 A36 2.13065 0.00000 -0.00021 0.00149 0.00128 2.13193 A37 1.87355 0.00007 -0.00006 0.00009 0.00002 1.87358 A38 2.27876 -0.00007 0.00028 -0.00162 -0.00133 2.27743 A39 1.86997 0.00017 0.00066 -0.00054 0.00012 1.87009 A40 2.13299 -0.00016 -0.00049 0.00117 0.00069 2.13368 A41 2.28007 -0.00001 -0.00021 -0.00060 -0.00080 2.27927 A42 1.93047 -0.00005 -0.00004 -0.00164 -0.00167 1.92880 A43 1.91257 0.00004 0.00028 0.00032 0.00060 1.91316 A44 1.88358 -0.00005 -0.00104 0.00145 0.00041 1.88398 A45 1.95190 -0.00002 0.00048 0.00111 0.00158 1.95349 A46 1.87461 0.00010 -0.00003 -0.00013 -0.00016 1.87445 A47 1.90904 -0.00003 0.00029 -0.00110 -0.00081 1.90822 A48 1.87931 0.00013 0.00073 0.00044 0.00117 1.88048 A49 1.97142 -0.00035 -0.00096 -0.00016 -0.00112 1.97030 A50 1.91699 -0.00005 -0.00134 0.00001 -0.00133 1.91566 A51 1.89887 0.00007 0.00080 -0.00060 0.00020 1.89907 A52 1.89336 0.00002 0.00001 0.00088 0.00090 1.89426 A53 1.90228 0.00019 0.00079 -0.00051 0.00027 1.90256 A54 1.90311 -0.00005 -0.00044 -0.00029 -0.00074 1.90238 A55 1.92666 -0.00009 0.00005 -0.00118 -0.00113 1.92554 A56 1.93854 0.00007 -0.00087 0.00230 0.00143 1.93997 A57 1.88594 0.00007 0.00045 -0.00001 0.00044 1.88638 A58 1.90304 0.00003 0.00040 -0.00028 0.00012 1.90316 A59 1.90564 -0.00002 0.00045 -0.00059 -0.00014 1.90550 A60 1.89080 -0.00002 -0.00000 -0.00057 -0.00057 1.89023 A61 1.93161 -0.00008 -0.00076 0.00053 -0.00023 1.93138 A62 1.96231 -0.00004 -0.00020 0.00028 0.00008 1.96239 A63 1.89652 0.00004 -0.00004 0.00020 0.00016 1.89669 A64 1.87848 0.00004 0.00052 -0.00046 0.00005 1.87853 A65 1.90233 0.00007 0.00052 -0.00001 0.00050 1.90283 A66 2.03639 0.00151 0.00011 0.00179 0.00188 2.03828 A67 2.37483 -0.00095 -0.00019 0.00228 0.00195 2.37678 A68 1.85439 -0.00046 0.00074 -0.00081 -0.00012 1.85426 A69 2.13259 -0.00002 -0.00031 0.00120 0.00088 2.13347 A70 1.87065 0.00013 0.00027 0.00015 0.00042 1.87107 A71 2.27978 -0.00012 0.00004 -0.00135 -0.00131 2.27847 A72 1.86841 -0.00009 0.00006 0.00006 0.00011 1.86852 A73 2.13207 0.00011 0.00046 0.00033 0.00078 2.13285 A74 2.28252 -0.00003 -0.00056 -0.00020 -0.00076 2.28176 A75 1.93706 0.00028 0.00370 0.00056 0.00427 1.94134 A76 1.89844 -0.00039 -0.00093 -0.00149 -0.00244 1.89600 A77 1.88763 -0.00003 -0.00238 0.00053 -0.00185 1.88578 A78 1.92150 0.00007 -0.00415 0.00528 0.00113 1.92263 A79 1.89562 -0.00017 0.00022 -0.00183 -0.00161 1.89401 A80 1.92340 0.00025 0.00367 -0.00319 0.00047 1.92387 A81 1.87854 -0.00018 -0.00230 0.00074 -0.00156 1.87698 A82 1.93898 -0.00017 0.00125 -0.00295 -0.00171 1.93727 A83 1.95623 0.00018 -0.00015 0.00236 0.00221 1.95844 A84 1.89247 0.00014 -0.00026 0.00097 0.00070 1.89317 A85 1.88973 0.00005 0.00173 -0.00140 0.00033 1.89006 A86 1.90604 -0.00001 -0.00027 0.00029 0.00003 1.90607 A87 1.90321 0.00013 0.00035 0.00053 0.00088 1.90409 A88 1.92579 -0.00016 -0.00385 0.00361 -0.00024 1.92555 A89 1.93644 0.00019 0.00355 -0.00385 -0.00030 1.93614 A90 1.90231 0.00004 -0.00003 0.00066 0.00064 1.90295 A91 1.88958 -0.00015 -0.00033 0.00018 -0.00015 1.88944 A92 1.90586 -0.00006 0.00031 -0.00111 -0.00081 1.90505 A93 1.89815 0.00010 0.00157 -0.00130 0.00027 1.89842 A94 1.95773 -0.00007 -0.00063 0.00004 -0.00058 1.95714 A95 1.92932 -0.00016 -0.00273 0.00184 -0.00089 1.92843 A96 1.88105 0.00004 0.00157 -0.00140 0.00017 1.88123 A97 1.89702 -0.00002 0.00011 0.00011 0.00022 1.89724 A98 1.89909 0.00011 0.00023 0.00063 0.00086 1.89995 A99 1.91647 -0.00030 0.00006 -0.00048 -0.00043 1.91604 A100 2.17212 0.00033 0.00020 0.00034 0.00055 2.17267 A101 2.19437 -0.00003 -0.00028 0.00015 -0.00013 2.19424 A102 2.11376 -0.00010 0.00036 0.00058 0.00094 2.11470 A103 1.88315 0.00024 0.00005 -0.00030 -0.00025 1.88290 A104 2.28621 -0.00014 -0.00039 -0.00026 -0.00065 2.28556 A105 1.86417 -0.00001 -0.00005 0.00017 0.00011 1.86428 A106 2.12738 0.00004 0.00005 0.00074 0.00080 2.12817 A107 2.29164 -0.00003 -0.00001 -0.00091 -0.00091 2.29073 A108 1.90978 -0.00039 -0.00091 -0.00104 -0.00195 1.90783 A109 1.88254 0.00028 0.00105 0.00034 0.00139 1.88393 A110 1.88631 -0.00001 -0.00105 -0.00085 -0.00189 1.88442 A111 1.92313 0.00012 0.00083 -0.00036 0.00047 1.92360 A112 1.92388 0.00032 -0.00106 0.00265 0.00159 1.92547 A113 1.93722 -0.00032 0.00110 -0.00083 0.00027 1.93749 A114 1.88392 -0.00000 0.00022 0.00024 0.00046 1.88438 A115 1.94314 -0.00008 -0.00123 0.00124 0.00000 1.94315 A116 1.94615 -0.00009 -0.00052 -0.00037 -0.00089 1.94526 A117 1.89213 0.00007 -0.00031 0.00049 0.00018 1.89232 A118 1.88808 0.00005 0.00085 -0.00051 0.00034 1.88842 A119 1.90868 0.00006 0.00103 -0.00108 -0.00005 1.90862 A120 1.89737 0.00009 -0.00016 0.00040 0.00024 1.89760 A121 1.93266 -0.00003 0.00005 -0.00034 -0.00029 1.93237 A122 1.94716 -0.00016 -0.00026 -0.00085 -0.00112 1.94604 A123 1.89791 -0.00000 0.00016 0.00012 0.00027 1.89819 A124 1.88537 0.00005 0.00005 0.00058 0.00062 1.88600 A125 1.90217 0.00007 0.00017 0.00015 0.00032 1.90249 A126 1.89657 -0.00002 -0.00002 0.00069 0.00067 1.89724 A127 1.94016 -0.00008 -0.00053 0.00035 -0.00017 1.93999 A128 1.92707 0.00006 -0.00050 -0.00011 -0.00061 1.92646 A129 1.88707 0.00006 0.00118 -0.00070 0.00048 1.88755 A130 1.90919 -0.00004 0.00043 -0.00139 -0.00096 1.90823 A131 1.90316 0.00001 -0.00051 0.00110 0.00059 1.90375 A132 2.06710 0.00012 0.00100 -0.00039 0.00062 2.06772 A133 2.17016 -0.00013 -0.00123 0.00094 -0.00028 2.16988 A134 2.04394 0.00001 0.00020 -0.00047 -0.00027 2.04367 A135 2.07259 0.00010 0.00033 -0.00008 0.00024 2.07284 A136 2.12793 -0.00004 -0.00026 0.00033 0.00007 2.12800 A137 2.08265 -0.00005 -0.00006 -0.00025 -0.00031 2.08233 A138 2.09767 -0.00009 -0.00025 -0.00002 -0.00027 2.09740 A139 2.09030 0.00007 0.00022 -0.00008 0.00013 2.09043 A140 2.09522 0.00002 0.00004 0.00010 0.00014 2.09535 A141 2.09758 0.00005 -0.00002 0.00018 0.00016 2.09773 A142 2.08640 -0.00003 -0.00003 -0.00008 -0.00011 2.08629 A143 2.09920 -0.00002 0.00004 -0.00009 -0.00005 2.09915 A144 2.09487 0.00003 0.00019 -0.00007 0.00012 2.09499 A145 2.09598 -0.00003 -0.00012 0.00012 -0.00000 2.09597 A146 2.09233 0.00000 -0.00007 -0.00005 -0.00012 2.09222 A147 2.12175 0.00003 -0.00000 0.00018 0.00018 2.12192 A148 2.09163 -0.00005 -0.00020 0.00007 -0.00013 2.09150 A149 2.06979 0.00003 0.00021 -0.00025 -0.00004 2.06975 A150 3.20763 -0.00958 0.01096 -0.00556 0.00529 3.21292 A151 3.07959 0.00397 -0.00709 0.01226 0.00515 3.08474 D1 -1.16171 0.00741 0.05263 0.00687 0.05945 -1.10226 D2 -2.88950 0.00510 0.03072 0.00877 0.03956 -2.84993 D3 2.04189 0.00344 0.05972 -0.00540 0.05430 2.09619 D4 0.28447 -0.01629 0.01344 -0.06128 -0.04790 0.23657 D5 2.93030 -0.00843 0.01932 -0.05029 -0.03092 2.89938 D6 -0.25050 -0.00310 0.03711 -0.02189 0.01523 -0.23527 D7 2.56500 -0.00334 0.03874 -0.01546 0.02331 2.58831 D8 -2.02203 0.00258 0.00807 -0.01318 -0.00517 -2.02720 D9 0.79348 0.00234 0.00971 -0.00675 0.00291 0.79638 D10 1.09642 0.00083 0.00634 -0.00600 0.00036 1.09679 D11 -2.37126 0.00059 0.00798 0.00043 0.00844 -2.36282 D12 1.66979 0.00572 0.00412 0.01539 0.01935 1.68913 D13 -1.23825 0.00502 -0.00039 -0.00593 -0.00648 -1.24473 D14 -0.98224 -0.00127 -0.00365 0.00624 0.00261 -0.97964 D15 2.39291 -0.00197 -0.00816 -0.01509 -0.02322 2.36968 D16 0.91826 -0.02390 -0.03392 0.05932 0.02540 0.94366 D17 -0.55215 -0.00048 0.00610 -0.00854 -0.00243 -0.55458 D18 1.47292 0.00094 0.00453 -0.00793 -0.00339 1.46953 D19 -2.67650 0.00016 0.00721 -0.01245 -0.00522 -2.68172 D20 2.38817 -0.00093 -0.00338 -0.00293 -0.00630 2.38188 D21 -1.86994 0.00049 -0.00495 -0.00232 -0.00726 -1.87720 D22 0.26382 -0.00029 -0.00226 -0.00684 -0.00909 0.25473 D23 -0.44725 -0.00084 -0.00768 0.00731 -0.00039 -0.44764 D24 2.91232 -0.00054 -0.00874 0.00241 -0.00633 2.90599 D25 2.86802 -0.00041 0.00048 0.00251 0.00298 2.87100 D26 -0.05559 -0.00012 -0.00058 -0.00239 -0.00296 -0.05855 D27 0.18842 0.00037 0.00891 -0.00468 0.00423 0.19264 D28 -2.93238 0.00045 0.00818 -0.00319 0.00498 -2.92740 D29 -3.13065 -0.00001 0.00043 0.00026 0.00069 -3.12997 D30 0.03174 0.00007 -0.00030 0.00174 0.00144 0.03318 D31 -2.77046 0.00018 -0.00038 -0.00410 -0.00449 -2.77495 D32 0.05871 0.00013 0.00122 0.00217 0.00339 0.06210 D33 0.54070 0.00009 0.00071 -0.01166 -0.01097 0.52974 D34 -2.91331 0.00004 0.00231 -0.00539 -0.00309 -2.91640 D35 -0.04032 -0.00011 -0.00144 -0.00118 -0.00261 -0.04294 D36 3.11852 -0.00007 0.00003 -0.00309 -0.00305 3.11546 D37 2.94730 -0.00001 -0.00210 0.00561 0.00349 2.95080 D38 -0.17704 0.00003 -0.00063 0.00369 0.00305 -0.17399 D39 0.14773 -0.00005 -0.00714 0.01478 0.00764 0.15537 D40 -2.01207 -0.00002 -0.00791 0.01427 0.00636 -2.00572 D41 2.19373 0.00001 -0.00780 0.01456 0.00676 2.20048 D42 -2.80769 -0.00018 -0.00603 0.00644 0.00042 -2.80727 D43 1.31570 -0.00015 -0.00680 0.00593 -0.00086 1.31483 D44 -0.76169 -0.00011 -0.00669 0.00623 -0.00047 -0.76215 D45 0.70671 0.00015 -0.00372 0.00955 0.00584 0.71255 D46 -1.34326 -0.00122 -0.00327 0.01287 0.00962 -1.33363 D47 2.82269 -0.00067 -0.00452 0.01202 0.00752 2.83021 D48 -2.47430 0.00115 0.00554 0.01808 0.02362 -2.45068 D49 1.75893 -0.00022 0.00600 0.02140 0.02740 1.78633 D50 -0.35831 0.00033 0.00475 0.02056 0.02530 -0.33302 D51 0.18627 0.00102 0.00371 -0.00882 -0.00512 0.18114 D52 -3.12337 0.00137 0.00686 0.00683 0.01363 -3.10974 D53 -2.92224 0.00019 -0.00408 -0.01602 -0.02008 -2.94232 D54 0.05131 0.00054 -0.00093 -0.00038 -0.00133 0.04998 D55 0.01980 -0.00080 -0.00721 -0.01013 -0.01734 0.00246 D56 -3.13954 -0.00136 -0.00768 -0.01027 -0.01794 3.12570 D57 3.12602 0.00009 0.00111 -0.00252 -0.00140 3.12462 D58 -0.03332 -0.00047 0.00064 -0.00266 -0.00200 -0.03532 D59 2.87443 0.00042 0.00502 0.02325 0.02827 2.90270 D60 -0.05005 -0.00043 0.00088 0.00323 0.00412 -0.04593 D61 -0.24391 0.00053 0.00769 0.01103 0.01869 -0.22522 D62 3.11479 -0.00032 0.00354 -0.00899 -0.00546 3.10933 D63 0.03031 0.00016 -0.00052 -0.00487 -0.00540 0.02491 D64 -3.12967 0.00003 -0.00261 0.00519 0.00258 -3.12709 D65 -3.13275 0.00007 -0.00290 0.00643 0.00349 -3.12926 D66 -0.00953 -0.00005 -0.00500 0.01649 0.01147 0.00194 D67 -0.14823 0.00018 0.01265 0.00460 0.01726 -0.13097 D68 1.96826 0.00019 0.00921 0.01055 0.01976 1.98802 D69 -2.22595 0.00025 0.01170 0.00617 0.01787 -2.20807 D70 3.01916 0.00029 0.01558 -0.00897 0.00661 3.02577 D71 -1.14753 0.00029 0.01214 -0.00303 0.00911 -1.13843 D72 0.94144 0.00036 0.01463 -0.00740 0.00722 0.94866 D73 0.09501 0.00068 -0.00407 0.02096 0.01689 0.11190 D74 2.12082 0.00001 -0.00540 0.02039 0.01498 2.13580 D75 -2.03778 0.00056 -0.00564 0.02410 0.01847 -2.01932 D76 -3.01973 0.00015 0.00655 -0.00368 0.00287 -3.01686 D77 -0.99392 -0.00052 0.00522 -0.00426 0.00096 -0.99296 D78 1.13066 0.00003 0.00498 -0.00054 0.00445 1.13511 D79 -3.13161 -0.00067 0.00893 -0.01965 -0.01069 3.14088 D80 -0.01189 -0.00045 0.00814 -0.01917 -0.01101 -0.02290 D81 -0.01351 -0.00021 -0.00031 0.00188 0.00158 -0.01193 D82 3.10622 0.00001 -0.00110 0.00236 0.00126 3.10747 D83 -0.02456 0.00048 -0.00615 0.01755 0.01143 -0.01314 D84 3.12805 0.00059 -0.00836 0.01557 0.00725 3.13530 D85 3.13897 0.00004 0.00258 -0.00259 -0.00002 3.13896 D86 0.00840 0.00016 0.00038 -0.00457 -0.00419 0.00421 D87 0.01334 0.00019 0.00012 0.00148 0.00161 0.01494 D88 -3.10604 -0.00004 0.00092 0.00099 0.00192 -3.10412 D89 3.10307 0.00030 -0.00892 0.01638 0.00745 3.11052 D90 -0.01631 0.00007 -0.00812 0.01589 0.00777 -0.00855 D91 -0.00777 -0.00009 0.00011 -0.00428 -0.00417 -0.01194 D92 3.13341 -0.00008 -0.00257 0.00032 -0.00224 3.13118 D93 -3.09981 -0.00018 0.00880 -0.01846 -0.00968 -3.10949 D94 0.04137 -0.00018 0.00612 -0.01386 -0.00774 0.03363 D95 0.06421 -0.00026 0.01531 -0.02522 -0.00990 0.05431 D96 2.15637 -0.00017 0.01642 -0.02604 -0.00962 2.14675 D97 -2.03109 -0.00041 0.01774 -0.02732 -0.00958 -2.04067 D98 -3.13709 -0.00013 0.00488 -0.00810 -0.00322 -3.14031 D99 -1.04494 -0.00005 0.00599 -0.00893 -0.00294 -1.04788 D100 1.05079 -0.00028 0.00730 -0.01020 -0.00290 1.04789 D101 1.15408 -0.00103 -0.00287 -0.00779 -0.01067 1.14341 D102 -1.91769 -0.00095 -0.00248 -0.00933 -0.01181 -1.92950 D103 -0.92761 0.00096 -0.00156 -0.01027 -0.01182 -0.93944 D104 2.28380 0.00103 -0.00116 -0.01181 -0.01297 2.27084 D105 -3.00892 -0.00020 -0.00100 -0.01357 -0.01457 -3.02349 D106 0.20250 -0.00013 -0.00060 -0.01512 -0.01572 0.18678 D107 0.00509 0.00002 0.00105 -0.00035 0.00070 0.00579 D108 3.12746 -0.00003 -0.00059 0.00181 0.00121 3.12866 D109 -3.11330 0.00011 0.00024 0.00125 0.00149 -3.11181 D110 0.00906 0.00006 -0.00140 0.00341 0.00201 0.01107 D111 3.10596 0.00003 -0.00774 0.00913 0.00139 3.10735 D112 -1.08023 -0.00001 -0.00683 0.00857 0.00174 -1.07849 D113 1.04740 -0.00004 -0.00744 0.00781 0.00037 1.04777 D114 -1.04024 0.00004 -0.00707 0.00914 0.00207 -1.03817 D115 1.05675 -0.00000 -0.00616 0.00859 0.00242 1.05917 D116 -3.09880 -0.00004 -0.00677 0.00782 0.00105 -3.09775 D117 1.05445 0.00006 -0.00645 0.00836 0.00191 1.05636 D118 -3.13174 0.00002 -0.00554 0.00780 0.00226 -3.12948 D119 -1.00411 -0.00001 -0.00615 0.00704 0.00089 -1.00322 D120 -3.03494 -0.00002 -0.01486 0.01468 -0.00017 -3.03511 D121 -0.96567 -0.00002 -0.01455 0.01380 -0.00076 -0.96643 D122 1.15070 -0.00006 -0.01453 0.01379 -0.00074 1.14996 D123 1.10107 0.00003 -0.01533 0.01579 0.00045 1.10153 D124 -3.11284 0.00003 -0.01503 0.01490 -0.00013 -3.11297 D125 -0.99647 -0.00001 -0.01501 0.01490 -0.00011 -0.99658 D126 -0.97333 -0.00007 -0.01579 0.01598 0.00019 -0.97314 D127 1.09594 -0.00007 -0.01548 0.01509 -0.00039 1.09555 D128 -3.07088 -0.00011 -0.01546 0.01509 -0.00037 -3.07125 D129 -3.00035 0.00002 -0.00492 0.00680 0.00189 -2.99846 D130 -0.92279 0.00001 -0.00541 0.00701 0.00160 -0.92118 D131 1.20913 0.00001 -0.00544 0.00758 0.00214 1.21128 D132 -0.91854 -0.00002 -0.00554 0.00558 0.00004 -0.91850 D133 1.15902 -0.00003 -0.00603 0.00579 -0.00024 1.15878 D134 -2.99224 -0.00003 -0.00606 0.00636 0.00030 -2.99194 D135 1.20321 0.00001 -0.00481 0.00620 0.00139 1.20460 D136 -3.00241 -0.00000 -0.00530 0.00641 0.00111 -3.00131 D137 -0.87049 -0.00000 -0.00533 0.00697 0.00165 -0.86885 D138 0.00182 0.00019 -0.00008 0.00451 0.00442 0.00624 D139 -3.11922 0.00033 0.00224 -0.00675 -0.00451 -3.12374 D140 3.12362 -0.00043 -0.00061 0.00439 0.00379 3.12741 D141 0.00258 -0.00029 0.00171 -0.00686 -0.00515 -0.00257 D142 -3.07849 -0.00004 0.01716 -0.02163 -0.00446 -3.08295 D143 -1.00910 -0.00008 0.01614 -0.02169 -0.00554 -1.01464 D144 1.12866 -0.00009 0.01659 -0.02176 -0.00516 1.12350 D145 1.10181 0.00022 0.01869 -0.02362 -0.00494 1.09687 D146 -3.11199 0.00018 0.01767 -0.02368 -0.00601 -3.11800 D147 -0.97423 0.00017 0.01812 -0.02375 -0.00564 -0.97987 D148 -1.00558 -0.00002 0.01658 -0.02178 -0.00519 -1.01077 D149 1.06381 -0.00006 0.01557 -0.02184 -0.00627 1.05754 D150 -3.08162 -0.00007 0.01602 -0.02191 -0.00590 -3.08751 D151 3.11464 -0.00003 0.00851 -0.01309 -0.00458 3.11006 D152 -1.07969 0.00001 0.00636 -0.00975 -0.00339 -1.08308 D153 1.03496 -0.00004 0.00651 -0.01129 -0.00477 1.03019 D154 -1.04255 0.00011 0.00989 -0.01003 -0.00015 -1.04270 D155 1.04630 0.00015 0.00775 -0.00670 0.00103 1.04733 D156 -3.12223 0.00010 0.00790 -0.00824 -0.00035 -3.12258 D157 1.04807 0.00010 0.00983 -0.01097 -0.00114 1.04693 D158 3.13692 0.00013 0.00768 -0.00764 0.00005 3.13696 D159 -1.03162 0.00008 0.00783 -0.00917 -0.00133 -1.03295 D160 3.09612 0.00014 0.01313 -0.03029 -0.01716 3.07897 D161 -1.10815 0.00022 0.01572 -0.03285 -0.01712 -1.12528 D162 1.01477 0.00019 0.01366 -0.03072 -0.01705 0.99771 D163 0.99235 -0.00007 0.00994 -0.03022 -0.02028 0.97206 D164 3.07126 0.00000 0.01253 -0.03278 -0.02025 3.05100 D165 -1.08901 -0.00002 0.01048 -0.03065 -0.02018 -1.10919 D166 -1.11387 -0.00020 0.01266 -0.03361 -0.02094 -1.13481 D167 0.96504 -0.00012 0.01526 -0.03617 -0.02091 0.94413 D168 3.08796 -0.00015 0.01320 -0.03404 -0.02084 3.06712 D169 -0.00036 -0.00004 -0.00030 0.00540 0.00510 0.00474 D170 -3.14150 -0.00005 0.00273 0.00020 0.00292 -3.13858 D171 -3.12945 0.00009 -0.00281 0.00315 0.00036 -3.12910 D172 0.01260 0.00008 0.00022 -0.00205 -0.00183 0.01077 D173 3.13064 0.00011 0.00080 0.00738 0.00818 3.13882 D174 -1.07783 0.00014 -0.00015 0.00885 0.00869 -1.06914 D175 1.05913 0.00010 -0.00007 0.00806 0.00799 1.06712 D176 1.06358 -0.00006 -0.00043 0.00781 0.00737 1.07095 D177 3.13829 -0.00003 -0.00139 0.00927 0.00789 -3.13701 D178 -1.00793 -0.00007 -0.00131 0.00849 0.00719 -1.00074 D179 -1.08041 0.00005 -0.00167 0.00730 0.00563 -1.07478 D180 0.99430 0.00009 -0.00262 0.00877 0.00614 1.00044 D181 3.13127 0.00004 -0.00254 0.00799 0.00544 3.13671 D182 -3.13148 0.00007 0.00492 -0.00943 -0.00451 -3.13598 D183 -1.04752 0.00010 0.00505 -0.00924 -0.00419 -1.05171 D184 1.07441 0.00006 0.00513 -0.00988 -0.00475 1.06966 D185 -1.04778 -0.00017 0.00494 -0.01069 -0.00575 -1.05352 D186 1.03619 -0.00013 0.00507 -0.01050 -0.00544 1.03075 D187 -3.12507 -0.00018 0.00514 -0.01114 -0.00599 -3.13106 D188 1.08837 0.00010 0.00492 -0.00813 -0.00321 1.08516 D189 -3.11085 0.00013 0.00505 -0.00795 -0.00290 -3.11375 D190 -0.98892 0.00008 0.00512 -0.00858 -0.00346 -0.99238 D191 -3.14150 -0.00019 0.00594 -0.01744 -0.01150 3.13018 D192 -1.06685 -0.00018 0.00706 -0.01766 -0.01059 -1.07744 D193 1.04775 -0.00017 0.00573 -0.01611 -0.01038 1.03737 D194 1.05526 0.00010 0.00829 -0.01721 -0.00892 1.04634 D195 3.12991 0.00012 0.00941 -0.01743 -0.00801 3.12190 D196 -1.03868 0.00012 0.00808 -0.01587 -0.00780 -1.04647 D197 -1.08046 -0.00005 0.00722 -0.01802 -0.01081 -1.09126 D198 0.99420 -0.00003 0.00834 -0.01824 -0.00990 0.98430 D199 3.10880 -0.00003 0.00700 -0.01668 -0.00968 3.09912 D200 0.04715 0.00004 0.00090 -0.00274 -0.00184 0.04531 D201 -3.08907 0.00004 0.00055 -0.00196 -0.00140 -3.09048 D202 3.12398 -0.00003 0.00047 -0.00125 -0.00079 3.12319 D203 -0.01224 -0.00003 0.00012 -0.00047 -0.00035 -0.01259 D204 3.08510 -0.00004 -0.00066 0.00216 0.00150 3.08660 D205 -0.04989 -0.00005 -0.00128 0.00249 0.00121 -0.04868 D206 0.01249 0.00003 -0.00030 0.00063 0.00034 0.01283 D207 -3.12251 0.00001 -0.00091 0.00096 0.00005 -3.12246 D208 -3.13971 -0.00000 0.00030 -0.00046 -0.00016 -3.13987 D209 0.00340 0.00002 0.00039 -0.00020 0.00019 0.00359 D210 0.00728 0.00000 -0.00004 0.00033 0.00028 0.00756 D211 -3.13279 0.00002 0.00005 0.00059 0.00063 -3.13216 D212 -3.13938 -0.00002 -0.00105 0.00093 -0.00012 -3.13950 D213 0.00563 -0.00000 -0.00074 0.00073 -0.00001 0.00562 D214 0.00373 0.00000 -0.00096 0.00119 0.00023 0.00396 D215 -3.13445 0.00002 -0.00065 0.00098 0.00034 -3.13411 D216 3.13410 -0.00001 0.00041 -0.00053 -0.00012 3.13399 D217 -0.00536 0.00000 0.00057 -0.00057 0.00000 -0.00536 D218 -0.00407 0.00000 0.00072 -0.00073 -0.00001 -0.00408 D219 3.13965 0.00002 0.00088 -0.00077 0.00011 3.13976 D220 -0.00397 -0.00002 -0.00004 -0.00013 -0.00018 -0.00414 D221 3.13111 -0.00000 0.00056 -0.00045 0.00011 3.13122 D222 3.13975 -0.00001 0.00011 -0.00017 -0.00005 3.13969 D223 -0.00836 0.00001 0.00072 -0.00049 0.00023 -0.00813 Item Value Threshold Converged? Maximum Force 0.027216 0.000450 NO RMS Force 0.002709 0.000300 NO Maximum Displacement 0.150114 0.001800 NO RMS Displacement 0.030841 0.001200 NO Predicted change in Energy=-4.939852D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.786645 -0.660860 0.151987 2 16 0 -1.741445 0.594802 -1.479726 3 16 0 -4.589081 -0.057769 0.012664 4 16 0 -3.606457 1.204791 1.257649 5 16 0 -1.968061 0.125354 1.881718 6 7 0 1.755550 -0.307807 1.139450 7 7 0 0.804559 -1.597252 2.623414 8 7 0 1.575866 -0.740743 -1.331090 9 7 0 0.218890 -2.158124 -2.281196 10 7 0 1.388186 1.641099 -0.487592 11 7 0 0.204922 3.464505 -0.210141 12 5 0 2.130263 0.257941 -0.267143 13 6 0 0.623357 -1.037816 1.389401 14 6 0 2.598831 -0.353352 2.243464 15 1 0 3.550912 0.167770 2.265059 16 6 0 2.008999 -1.150458 3.170788 17 1 0 2.342414 -1.450385 4.157853 18 6 0 0.017360 -2.690347 3.285742 19 6 0 -0.967658 -3.318806 2.294584 20 1 0 -1.493113 -4.134306 2.815172 21 1 0 -1.710345 -2.602527 1.918073 22 1 0 -0.416130 -3.745928 1.441310 23 6 0 -0.695147 -2.133137 4.527206 24 1 0 -1.178988 -2.963524 5.066003 25 1 0 0.033513 -1.661891 5.207858 26 1 0 -1.458541 -1.393927 4.247840 27 6 0 1.007221 -3.795598 3.717019 28 1 0 0.426344 -4.662124 4.067824 29 1 0 1.632439 -4.111048 2.866355 30 1 0 1.659923 -3.475772 4.542529 31 6 0 0.351502 -1.329794 -1.209016 32 6 0 2.179928 -1.152482 -2.512900 33 1 0 3.157611 -0.792887 -2.819618 34 6 0 1.338831 -2.040775 -3.106196 35 1 0 1.438841 -2.602803 -4.028351 36 6 0 -0.915475 -3.071863 -2.618700 37 6 0 -1.935008 -3.136370 -1.476130 38 1 0 -2.707615 -3.867901 -1.761436 39 1 0 -1.460767 -3.476149 -0.543283 40 1 0 -2.425001 -2.167333 -1.300916 41 6 0 -1.590586 -2.563227 -3.903239 42 1 0 -2.407560 -3.249593 -4.177066 43 1 0 -2.005879 -1.556394 -3.743987 44 1 0 -0.872574 -2.530215 -4.738963 45 6 0 -0.340812 -4.483834 -2.842065 46 1 0 -1.173057 -5.179606 -3.027859 47 1 0 0.332360 -4.524834 -3.712073 48 1 0 0.209744 -4.821832 -1.949502 49 6 0 0.655552 2.344669 0.379276 50 1 0 0.444427 2.035797 1.398432 51 6 0 1.395463 2.330289 -1.686390 52 1 0 1.934434 1.950130 -2.550597 53 6 0 0.656153 3.466448 -1.521356 54 1 0 0.413928 4.268345 -2.210238 55 6 0 -0.680830 4.519704 0.380170 56 6 0 -0.965001 4.180384 1.845833 57 1 0 -1.612473 4.968112 2.256933 58 1 0 -1.488267 3.215396 1.939666 59 1 0 -0.037312 4.152221 2.440311 60 6 0 0.054196 5.865270 0.279596 61 1 0 -0.583249 6.649470 0.715279 62 1 0 1.004693 5.832420 0.834846 63 1 0 0.259954 6.135415 -0.767838 64 6 0 -1.990204 4.545197 -0.425622 65 1 0 -2.655222 5.308944 0.005607 66 1 0 -1.803608 4.807972 -1.479233 67 1 0 -2.486778 3.562437 -0.382039 68 6 0 3.737068 0.440202 -0.401651 69 6 0 4.550491 -0.715371 -0.378796 70 1 0 4.068267 -1.699856 -0.314499 71 6 0 5.945425 -0.638595 -0.428676 72 1 0 6.547326 -1.551890 -0.410877 73 6 0 6.572192 0.614873 -0.499457 74 1 0 7.662856 0.682820 -0.540753 75 6 0 5.792449 1.775854 -0.512498 76 1 0 6.272776 2.757482 -0.560310 77 6 0 4.392284 1.684079 -0.461550 78 1 0 3.805763 2.609645 -0.463153 79 16 0 -3.736369 0.338455 -1.857755 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0855767 0.0717759 0.0618861 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7395.7225992777 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186917 LenP2D= 358647. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 108 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.42D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999977 0.005396 0.000582 -0.004086 Ang= 0.78 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73656075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3164 629. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3167 604. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.02443 SCF Done: E(RMN15L) = -4904.31056399 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186917 LenP2D= 358647. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.002097804 -0.001702748 0.000202714 2 16 -0.000388788 0.000730284 -0.000110422 3 16 0.000066976 -0.000520011 0.000846085 4 16 -0.000227960 0.001215976 0.000103844 5 16 -0.000839099 -0.000270054 -0.000914359 6 7 -0.000051628 -0.000066418 -0.000059968 7 7 -0.000458522 -0.000353562 0.000591203 8 7 -0.000173445 -0.000244495 -0.000085697 9 7 -0.000243327 -0.000280552 -0.000003252 10 7 0.001151487 -0.000556971 -0.000011909 11 7 -0.000230571 -0.000568304 0.000108620 12 5 -0.000682892 0.000301450 -0.000180334 13 6 -0.000030230 -0.000218977 -0.000287764 14 6 -0.000022571 0.000389148 0.000538430 15 1 -0.000084981 -0.000103447 -0.000095276 16 6 0.000142094 0.000332758 -0.000354261 17 1 -0.000055254 -0.000125241 0.000077078 18 6 0.000418597 -0.000015506 -0.000100284 19 6 -0.000380418 0.000166445 -0.000202754 20 1 -0.000078957 -0.000106125 0.000211783 21 1 -0.000076327 0.000146896 0.000033422 22 1 0.000451246 -0.000113553 0.000022284 23 6 0.000053927 0.000030167 0.000231330 24 1 -0.000029046 -0.000042355 -0.000011794 25 1 -0.000035658 0.000051783 -0.000002726 26 1 -0.000063737 -0.000069511 -0.000209634 27 6 -0.000018497 -0.000165659 -0.000337636 28 1 -0.000022892 -0.000047081 0.000069302 29 1 0.000045050 -0.000028897 -0.000021174 30 1 -0.000061787 0.000215511 -0.000039983 31 6 -0.000494965 0.001053105 -0.000101247 32 6 0.000420853 -0.000093131 0.000089346 33 1 -0.000111226 0.000009671 0.000095720 34 6 0.000147133 -0.000214882 -0.000210795 35 1 0.000018837 0.000038018 0.000122466 36 6 0.000027495 0.000393573 0.000021988 37 6 -0.000181563 -0.000132393 -0.000369774 38 1 0.000148601 -0.000044419 0.000180469 39 1 -0.000146745 0.000057233 -0.000016516 40 1 0.000018075 -0.000042594 0.000037908 41 6 0.000064617 0.000154928 0.000051495 42 1 -0.000019477 -0.000054337 -0.000062272 43 1 -0.000414919 0.000109104 -0.000263549 44 1 -0.000050547 -0.000305781 -0.000041056 45 6 0.000241764 -0.000034274 -0.000189812 46 1 0.000010636 -0.000188724 0.000207210 47 1 0.000064350 0.000195858 -0.000124035 48 1 -0.000189122 0.000174023 0.000180873 49 6 -0.000310407 0.000907548 0.000037681 50 1 0.000014183 -0.000226946 -0.000051529 51 6 -0.000606521 -0.000479613 0.000034674 52 1 -0.000026682 -0.000149578 0.000166367 53 6 0.000439062 0.000601631 -0.000410291 54 1 -0.000078797 -0.000020348 0.000081490 55 6 0.000071303 0.000077712 0.000093370 56 6 0.000170629 -0.000006887 0.000037237 57 1 -0.000135904 -0.000032480 -0.000076418 58 1 -0.000016416 -0.000115640 0.000162474 59 1 0.000001419 0.000048811 -0.000044337 60 6 -0.000041724 -0.000019917 0.000005376 61 1 -0.000049961 0.000021019 -0.000013430 62 1 0.000036190 0.000026694 -0.000001766 63 1 0.000035402 -0.000062928 -0.000000874 64 6 0.000337873 0.000102238 0.000193653 65 1 -0.000174082 -0.000065653 -0.000033182 66 1 0.000046012 -0.000003976 -0.000095069 67 1 0.000060262 0.000108743 -0.000308806 68 6 0.000012009 -0.000014350 0.000054232 69 6 -0.000022696 -0.000030874 0.000122809 70 1 0.000020308 0.000006614 -0.000014423 71 6 0.000073707 -0.000027857 0.000111822 72 1 -0.000077683 -0.000045739 -0.000051474 73 6 0.000069098 0.000132027 -0.000073832 74 1 -0.000047560 -0.000019082 0.000000829 75 6 0.000047664 0.000079790 -0.000097155 76 1 -0.000009714 -0.000026614 0.000045507 77 6 -0.000166813 -0.000043596 -0.000031115 78 1 0.000068819 0.000062603 0.000050102 79 16 0.000536636 0.000160714 0.000490787 ------------------------------------------------------------------- Cartesian Forces: Max 0.002097804 RMS 0.000318272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002211062 RMS 0.000305032 Search for a local minimum. Step number 45 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= -3.47D-04 DEPred=-4.94D-04 R= 7.03D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 5.9100D-01 5.1957D-01 Trust test= 7.03D-01 RLast= 1.73D-01 DXMaxT set to 5.20D-01 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 ITU= 1 -1 1 1 0 1 -1 1 0 -1 1 -1 0 0 0 -1 1 -1 0 1 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00306 0.00335 0.00337 0.00406 Eigenvalues --- 0.00421 0.00439 0.00508 0.00534 0.00571 Eigenvalues --- 0.00742 0.00834 0.00947 0.01188 0.01254 Eigenvalues --- 0.01325 0.01407 0.01513 0.01546 0.01650 Eigenvalues --- 0.01777 0.01967 0.02036 0.02119 0.02189 Eigenvalues --- 0.02218 0.02246 0.02269 0.02283 0.02321 Eigenvalues --- 0.02344 0.02381 0.02478 0.02489 0.02516 Eigenvalues --- 0.02534 0.02564 0.02592 0.02621 0.02664 Eigenvalues --- 0.02688 0.03378 0.03650 0.04221 0.04369 Eigenvalues --- 0.04660 0.04788 0.05017 0.05322 0.05354 Eigenvalues --- 0.05409 0.05454 0.05484 0.05516 0.05549 Eigenvalues --- 0.05559 0.05587 0.05594 0.05626 0.05672 Eigenvalues --- 0.05747 0.05775 0.05788 0.05814 0.05860 Eigenvalues --- 0.05876 0.05892 0.05929 0.05960 0.06051 Eigenvalues --- 0.06134 0.06208 0.06349 0.06512 0.07441 Eigenvalues --- 0.07712 0.08639 0.09794 0.11564 0.11687 Eigenvalues --- 0.13607 0.14332 0.14841 0.15368 0.15373 Eigenvalues --- 0.15546 0.15630 0.15733 0.15854 0.15945 Eigenvalues --- 0.15950 0.15976 0.15987 0.15992 0.15996 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16002 0.16003 0.16004 0.16007 Eigenvalues --- 0.16008 0.16013 0.16017 0.16021 0.16026 Eigenvalues --- 0.16033 0.16056 0.16067 0.16098 0.16158 Eigenvalues --- 0.16204 0.16279 0.16355 0.16495 0.16714 Eigenvalues --- 0.17040 0.17292 0.17792 0.18306 0.18989 Eigenvalues --- 0.20294 0.21006 0.21856 0.22012 0.22047 Eigenvalues --- 0.22745 0.22887 0.22957 0.23196 0.23489 Eigenvalues --- 0.23626 0.23836 0.24295 0.24601 0.25065 Eigenvalues --- 0.25323 0.26021 0.26550 0.27524 0.28001 Eigenvalues --- 0.29140 0.29253 0.29289 0.29517 0.29714 Eigenvalues --- 0.29958 0.30055 0.30170 0.30249 0.31077 Eigenvalues --- 0.31219 0.32211 0.32551 0.33326 0.33826 Eigenvalues --- 0.35146 0.38386 0.40774 0.41409 0.42200 Eigenvalues --- 0.42785 0.44349 0.44426 0.46576 0.46704 Eigenvalues --- 0.47261 0.48004 0.48387 0.48879 0.49328 Eigenvalues --- 0.49974 0.50798 0.50993 0.51077 0.51162 Eigenvalues --- 0.51278 0.51306 0.51326 0.51340 0.51342 Eigenvalues --- 0.51351 0.51360 0.51365 0.51386 0.51394 Eigenvalues --- 0.51410 0.51429 0.51439 0.51457 0.51464 Eigenvalues --- 0.51475 0.51497 0.51525 0.51544 0.51621 Eigenvalues --- 0.51687 0.51836 0.52063 0.53577 0.54033 Eigenvalues --- 0.55148 0.56180 0.56529 0.57297 0.57604 Eigenvalues --- 0.57617 0.57636 0.57642 0.57670 0.57695 Eigenvalues --- 0.57709 0.57733 0.57741 0.57811 0.57895 Eigenvalues --- 0.58651 0.68601 0.84070 0.97205 1.18608 Eigenvalues --- 10.89397 RFO step: Lambda=-1.92145655D-04 EMin= 2.35216629D-03 Quartic linear search produced a step of -0.21154. Iteration 1 RMS(Cart)= 0.01792761 RMS(Int)= 0.00012136 Iteration 2 RMS(Cart)= 0.00020228 RMS(Int)= 0.00001536 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28881 -0.00086 0.00088 -0.00282 -0.00194 4.28687 R2 4.22803 0.00104 0.00072 0.00609 0.00681 4.23483 R3 3.61595 -0.00034 -0.00068 -0.00064 -0.00130 3.61464 R4 3.58310 -0.00108 -0.00018 -0.00374 -0.00391 3.57919 R5 3.86741 -0.00031 0.00152 -0.00564 -0.00411 3.86329 R6 3.83088 0.00078 0.00010 0.00221 0.00230 3.83318 R7 3.89072 -0.00093 0.00168 -0.00246 -0.00078 3.88994 R8 2.95123 0.00029 0.00005 0.00005 0.00009 2.95132 R9 2.58917 0.00005 -0.00020 0.00027 0.00008 2.58924 R10 2.62668 0.00039 0.00007 0.00060 0.00066 2.62734 R11 2.58319 0.00009 -0.00015 -0.00053 -0.00068 2.58251 R12 2.63880 0.00020 0.00001 0.00004 0.00005 2.63885 R13 2.83662 -0.00040 0.00004 -0.00122 -0.00118 2.83544 R14 2.94986 0.00021 -0.00035 -0.00036 -0.00072 2.94913 R15 2.57790 -0.00026 -0.00022 0.00043 0.00020 2.57810 R16 2.62604 0.00041 0.00007 0.00064 0.00071 2.62675 R17 2.57259 -0.00049 -0.00010 -0.00072 -0.00082 2.57177 R18 2.63796 0.00008 -0.00006 0.00014 0.00008 2.63804 R19 2.82551 -0.00040 -0.00022 -0.00130 -0.00152 2.82399 R20 2.99532 -0.00013 0.00035 -0.00000 0.00035 2.99567 R21 2.52349 0.00033 0.00001 0.00010 0.00011 2.52361 R22 2.61313 -0.00008 0.00012 0.00020 0.00032 2.61344 R23 2.53851 0.00030 -0.00001 0.00001 -0.00000 2.53851 R24 2.62046 -0.00003 0.00000 0.00013 0.00013 2.62059 R25 2.83236 -0.00028 0.00016 -0.00109 -0.00094 2.83142 R26 3.06644 0.00001 -0.00008 -0.00017 -0.00025 3.06619 R27 2.05146 -0.00006 -0.00000 -0.00004 -0.00004 2.05142 R28 2.56558 -0.00017 0.00014 -0.00007 0.00007 2.56566 R29 2.04878 -0.00003 0.00002 0.00001 0.00003 2.04881 R30 2.89542 -0.00010 0.00025 -0.00016 0.00009 2.89552 R31 2.90267 0.00007 0.00002 -0.00010 -0.00008 2.90259 R32 2.91986 -0.00027 -0.00013 -0.00026 -0.00039 2.91947 R33 2.08055 0.00024 0.00001 0.00040 0.00041 2.08096 R34 2.07561 -0.00008 0.00009 -0.00010 -0.00001 2.07560 R35 2.08273 0.00046 0.00005 0.00051 0.00056 2.08329 R36 2.08209 0.00001 0.00005 0.00017 0.00021 2.08230 R37 2.08411 0.00006 0.00001 0.00011 0.00013 2.08423 R38 2.07633 0.00021 0.00011 0.00012 0.00023 2.07656 R39 2.07986 0.00009 0.00001 0.00022 0.00023 2.08009 R40 2.08216 0.00005 0.00005 0.00009 0.00014 2.08230 R41 2.07851 0.00022 0.00007 0.00049 0.00056 2.07907 R42 2.05211 -0.00011 0.00002 -0.00011 -0.00009 2.05203 R43 2.56927 0.00011 0.00007 0.00000 0.00008 2.56935 R44 2.04950 0.00001 0.00000 0.00007 0.00007 2.04957 R45 2.89633 0.00010 -0.00006 0.00054 0.00047 2.89680 R46 2.90583 0.00018 0.00010 -0.00027 -0.00017 2.90567 R47 2.91152 0.00014 -0.00033 0.00071 0.00037 2.91190 R48 2.08167 0.00014 0.00004 0.00022 0.00026 2.08193 R49 2.07918 0.00007 0.00014 0.00044 0.00058 2.07975 R50 2.07855 -0.00003 -0.00002 0.00012 0.00010 2.07865 R51 2.08173 0.00001 0.00005 0.00009 0.00014 2.08187 R52 2.08002 0.00047 0.00009 0.00029 0.00038 2.08040 R53 2.08305 -0.00005 0.00006 0.00005 0.00011 2.08316 R54 2.07977 0.00027 0.00001 0.00037 0.00038 2.08015 R55 2.08021 0.00010 0.00001 0.00046 0.00047 2.08068 R56 2.08215 0.00027 0.00005 0.00010 0.00016 2.08231 R57 2.05160 -0.00012 -0.00005 -0.00018 -0.00023 2.05136 R58 2.05439 -0.00001 -0.00003 -0.00004 -0.00007 2.05432 R59 2.58048 -0.00034 0.00002 -0.00008 -0.00006 2.58042 R60 2.04952 -0.00007 -0.00003 -0.00005 -0.00008 2.04945 R61 2.89323 -0.00001 -0.00003 -0.00019 -0.00023 2.89301 R62 2.90362 -0.00001 -0.00009 0.00002 -0.00007 2.90355 R63 2.90576 -0.00015 0.00015 -0.00055 -0.00040 2.90536 R64 2.07761 0.00016 0.00003 0.00021 0.00024 2.07786 R65 2.08197 0.00020 0.00002 0.00063 0.00065 2.08262 R66 2.08282 0.00004 0.00006 0.00008 0.00014 2.08296 R67 2.07967 0.00005 0.00002 0.00022 0.00024 2.07990 R68 2.08113 0.00003 0.00005 0.00005 0.00010 2.08123 R69 2.08079 0.00005 0.00004 0.00013 0.00018 2.08097 R70 2.08000 0.00018 0.00006 0.00013 0.00019 2.08019 R71 2.08210 0.00009 0.00005 0.00010 0.00014 2.08224 R72 2.08239 -0.00032 0.00009 0.00020 0.00029 2.08268 R73 2.67082 0.00005 -0.00007 0.00016 0.00008 2.67091 R74 2.65917 0.00006 -0.00002 0.00010 0.00008 2.65925 R75 2.07516 -0.00002 -0.00002 0.00012 0.00010 2.07526 R76 2.64171 0.00002 0.00003 0.00004 0.00007 2.64179 R77 2.06725 -0.00010 -0.00001 -0.00005 -0.00006 2.06719 R78 2.65170 0.00013 -0.00002 0.00026 0.00025 2.65195 R79 2.06653 -0.00004 -0.00001 0.00002 0.00001 2.06653 R80 2.64295 0.00003 -0.00000 0.00007 0.00007 2.64301 R81 2.06715 -0.00005 -0.00001 0.00002 0.00001 2.06716 R82 2.65335 0.00010 -0.00002 0.00020 0.00018 2.65353 R83 2.07068 -0.00010 -0.00002 0.00010 0.00008 2.07076 A1 1.71052 0.00087 -0.00162 -0.00907 -0.01054 1.69998 A2 2.65502 0.00024 -0.00327 0.01237 0.00901 2.66403 A3 1.50240 0.00012 0.00051 0.00817 0.00853 1.51093 A4 1.52915 -0.00106 0.00017 -0.00597 -0.00566 1.52349 A5 1.52314 -0.00012 0.00024 0.00289 0.00307 1.52622 A6 2.06416 -0.00132 -0.00393 -0.00530 -0.00923 2.05494 A7 1.81867 -0.00122 -0.00258 -0.00027 -0.00285 1.81583 A8 1.94990 0.00221 -0.00069 0.00456 0.00387 1.95378 A9 2.15987 -0.00017 0.00019 -0.00001 0.00017 2.16004 A10 2.19158 0.00022 0.00002 0.00032 0.00034 2.19192 A11 1.91662 -0.00007 -0.00009 -0.00008 -0.00017 1.91646 A12 1.91480 0.00001 -0.00006 0.00059 0.00053 1.91533 A13 2.24827 0.00002 -0.00030 -0.00054 -0.00084 2.24743 A14 2.10874 -0.00003 0.00016 0.00000 0.00016 2.10891 A15 2.13415 -0.00021 0.00036 -0.00160 -0.00124 2.13290 A16 2.23296 0.00036 -0.00048 0.00158 0.00112 2.23408 A17 1.91591 -0.00015 0.00005 0.00004 0.00009 1.91600 A18 1.91363 0.00017 0.00001 0.00097 0.00098 1.91461 A19 2.24404 -0.00041 -0.00059 -0.00016 -0.00074 2.24329 A20 2.12544 0.00025 0.00054 -0.00078 -0.00023 2.12521 A21 2.24763 0.00038 0.00024 -0.00136 -0.00112 2.24652 A22 2.15679 -0.00028 -0.00016 0.00139 0.00123 2.15802 A23 1.87871 -0.00009 -0.00012 0.00002 -0.00010 1.87861 A24 1.88273 0.00013 -0.00000 0.00056 0.00056 1.88329 A25 2.22980 0.00021 0.00024 -0.00113 -0.00089 2.22891 A26 2.16969 -0.00034 -0.00029 0.00072 0.00043 2.17012 A27 1.87224 -0.00010 0.00012 0.00154 0.00163 1.87387 A28 1.90609 0.00070 0.00072 0.00073 0.00147 1.90756 A29 1.93150 -0.00025 -0.00011 -0.00170 -0.00180 1.92970 A30 1.87257 -0.00032 -0.00020 -0.00239 -0.00258 1.86999 A31 1.94662 0.00030 -0.00049 0.00118 0.00070 1.94732 A32 1.93269 -0.00032 -0.00002 0.00065 0.00063 1.93332 A33 1.96706 0.00055 -0.00011 0.00005 -0.00004 1.96702 A34 2.43733 -0.00053 -0.00048 0.00014 -0.00036 2.43697 A35 1.84751 0.00001 0.00023 -0.00027 -0.00004 1.84747 A36 2.13193 -0.00011 -0.00027 -0.00038 -0.00065 2.13128 A37 1.87358 0.00003 -0.00001 0.00005 0.00004 1.87362 A38 2.27743 0.00008 0.00028 0.00037 0.00065 2.27808 A39 1.87009 0.00002 -0.00003 -0.00036 -0.00038 1.86971 A40 2.13368 -0.00017 -0.00015 -0.00111 -0.00126 2.13242 A41 2.27927 0.00015 0.00017 0.00143 0.00160 2.28087 A42 1.92880 0.00008 0.00035 -0.00030 0.00006 1.92885 A43 1.91316 0.00004 -0.00013 0.00032 0.00020 1.91336 A44 1.88398 -0.00016 -0.00009 -0.00082 -0.00090 1.88308 A45 1.95349 -0.00014 -0.00034 0.00012 -0.00022 1.95327 A46 1.87445 0.00011 0.00003 0.00039 0.00043 1.87488 A47 1.90822 0.00007 0.00017 0.00025 0.00042 1.90865 A48 1.88048 0.00009 -0.00025 0.00026 0.00001 1.88049 A49 1.97030 -0.00023 0.00024 -0.00067 -0.00043 1.96987 A50 1.91566 0.00012 0.00028 0.00031 0.00059 1.91625 A51 1.89907 0.00002 -0.00004 0.00029 0.00024 1.89932 A52 1.89426 -0.00005 -0.00019 -0.00032 -0.00051 1.89375 A53 1.90256 0.00006 -0.00006 0.00014 0.00008 1.90264 A54 1.90238 0.00004 0.00016 -0.00013 0.00002 1.90240 A55 1.92554 0.00004 0.00024 -0.00013 0.00011 1.92565 A56 1.93997 -0.00007 -0.00030 0.00050 0.00019 1.94016 A57 1.88638 -0.00001 -0.00009 -0.00030 -0.00039 1.88598 A58 1.90316 0.00002 -0.00003 0.00017 0.00015 1.90331 A59 1.90550 -0.00002 0.00003 -0.00013 -0.00010 1.90541 A60 1.89023 -0.00000 0.00012 0.00028 0.00040 1.89063 A61 1.93138 -0.00004 0.00005 0.00010 0.00015 1.93152 A62 1.96239 -0.00003 -0.00002 -0.00043 -0.00045 1.96194 A63 1.89669 0.00001 -0.00003 -0.00028 -0.00032 1.89637 A64 1.87853 0.00003 -0.00001 0.00005 0.00004 1.87857 A65 1.90283 0.00003 -0.00011 0.00029 0.00018 1.90301 A66 2.03828 0.00088 -0.00040 0.00217 0.00179 2.04007 A67 2.37678 -0.00107 -0.00041 -0.00128 -0.00167 2.37511 A68 1.85426 0.00021 0.00003 -0.00038 -0.00036 1.85391 A69 2.13347 -0.00006 -0.00019 -0.00057 -0.00075 2.13272 A70 1.87107 -0.00002 -0.00009 0.00008 -0.00001 1.87106 A71 2.27847 0.00009 0.00028 0.00049 0.00077 2.27924 A72 1.86852 -0.00019 -0.00002 -0.00050 -0.00052 1.86800 A73 2.13285 0.00006 -0.00016 -0.00088 -0.00104 2.13181 A74 2.28176 0.00012 0.00016 0.00140 0.00156 2.28332 A75 1.94134 0.00027 -0.00090 0.00098 0.00008 1.94141 A76 1.89600 -0.00004 0.00052 -0.00094 -0.00043 1.89558 A77 1.88578 -0.00029 0.00039 -0.00198 -0.00159 1.88420 A78 1.92263 -0.00050 -0.00024 -0.00002 -0.00026 1.92237 A79 1.89401 0.00010 0.00034 0.00057 0.00091 1.89492 A80 1.92387 0.00046 -0.00010 0.00138 0.00128 1.92515 A81 1.87698 -0.00019 0.00033 -0.00058 -0.00025 1.87673 A82 1.93727 0.00017 0.00036 -0.00013 0.00023 1.93750 A83 1.95844 0.00003 -0.00047 0.00124 0.00077 1.95921 A84 1.89317 -0.00001 -0.00015 -0.00003 -0.00018 1.89300 A85 1.89006 0.00009 -0.00007 -0.00007 -0.00014 1.88992 A86 1.90607 -0.00009 -0.00001 -0.00046 -0.00046 1.90561 A87 1.90409 0.00007 -0.00019 0.00040 0.00021 1.90430 A88 1.92555 -0.00037 0.00005 -0.00028 -0.00023 1.92532 A89 1.93614 0.00049 0.00006 0.00100 0.00107 1.93721 A90 1.90295 0.00004 -0.00014 -0.00018 -0.00031 1.90264 A91 1.88944 -0.00021 0.00003 -0.00080 -0.00077 1.88867 A92 1.90505 -0.00002 0.00017 -0.00018 -0.00000 1.90504 A93 1.89842 0.00016 -0.00006 0.00084 0.00079 1.89920 A94 1.95714 -0.00011 0.00012 -0.00084 -0.00072 1.95642 A95 1.92843 -0.00015 0.00019 -0.00029 -0.00011 1.92833 A96 1.88123 0.00006 -0.00004 0.00028 0.00024 1.88147 A97 1.89724 -0.00004 -0.00005 -0.00039 -0.00044 1.89680 A98 1.89995 0.00008 -0.00018 0.00043 0.00025 1.90020 A99 1.91604 -0.00025 0.00009 -0.00034 -0.00026 1.91578 A100 2.17267 0.00019 -0.00012 0.00047 0.00035 2.17302 A101 2.19424 0.00006 0.00003 -0.00028 -0.00026 2.19398 A102 2.11470 -0.00024 -0.00020 -0.00098 -0.00118 2.11352 A103 1.88290 0.00029 0.00005 0.00028 0.00033 1.88323 A104 2.28556 -0.00006 0.00014 0.00069 0.00083 2.28639 A105 1.86428 -0.00008 -0.00002 -0.00043 -0.00047 1.86381 A106 2.12817 -0.00003 -0.00017 -0.00056 -0.00074 2.12744 A107 2.29073 0.00011 0.00019 0.00100 0.00118 2.29191 A108 1.90783 -0.00005 0.00041 -0.00063 -0.00022 1.90761 A109 1.88393 0.00010 -0.00029 0.00112 0.00083 1.88476 A110 1.88442 -0.00009 0.00040 -0.00134 -0.00094 1.88348 A111 1.92360 0.00003 -0.00010 0.00125 0.00115 1.92475 A112 1.92547 0.00017 -0.00034 -0.00002 -0.00036 1.92511 A113 1.93749 -0.00017 -0.00006 -0.00042 -0.00048 1.93700 A114 1.88438 -0.00002 -0.00010 -0.00048 -0.00058 1.88380 A115 1.94315 0.00000 -0.00000 -0.00009 -0.00009 1.94305 A116 1.94526 -0.00003 0.00019 0.00050 0.00069 1.94595 A117 1.89232 -0.00000 -0.00004 0.00004 -0.00000 1.89232 A118 1.88842 0.00001 -0.00007 -0.00041 -0.00048 1.88794 A119 1.90862 0.00004 0.00001 0.00041 0.00042 1.90905 A120 1.89760 0.00002 -0.00005 0.00047 0.00042 1.89802 A121 1.93237 0.00002 0.00006 0.00006 0.00012 1.93249 A122 1.94604 -0.00008 0.00024 -0.00068 -0.00044 1.94560 A123 1.89819 -0.00001 -0.00006 -0.00010 -0.00016 1.89802 A124 1.88600 0.00003 -0.00013 0.00006 -0.00007 1.88592 A125 1.90249 0.00002 -0.00007 0.00020 0.00014 1.90263 A126 1.89724 0.00006 -0.00014 0.00027 0.00013 1.89737 A127 1.93999 -0.00006 0.00004 0.00029 0.00033 1.94031 A128 1.92646 0.00007 0.00013 -0.00005 0.00008 1.92654 A129 1.88755 -0.00001 -0.00010 -0.00048 -0.00058 1.88696 A130 1.90823 -0.00004 0.00020 -0.00062 -0.00041 1.90782 A131 1.90375 -0.00002 -0.00012 0.00056 0.00044 1.90419 A132 2.06772 -0.00010 -0.00013 -0.00021 -0.00035 2.06737 A133 2.16988 0.00009 0.00006 -0.00000 0.00006 2.16993 A134 2.04367 0.00001 0.00006 0.00006 0.00011 2.04378 A135 2.07284 0.00002 -0.00005 0.00007 0.00002 2.07286 A136 2.12800 -0.00001 -0.00001 -0.00011 -0.00012 2.12788 A137 2.08233 -0.00001 0.00007 0.00004 0.00010 2.08244 A138 2.09740 -0.00005 0.00006 -0.00015 -0.00009 2.09731 A139 2.09043 0.00003 -0.00003 0.00009 0.00006 2.09049 A140 2.09535 0.00002 -0.00003 0.00006 0.00003 2.09538 A141 2.09773 0.00003 -0.00003 0.00011 0.00008 2.09781 A142 2.08629 -0.00003 0.00002 -0.00001 0.00001 2.08630 A143 2.09915 0.00000 0.00001 -0.00010 -0.00009 2.09907 A144 2.09499 0.00001 -0.00003 0.00004 0.00002 2.09501 A145 2.09597 0.00000 0.00000 -0.00007 -0.00007 2.09591 A146 2.09222 -0.00001 0.00002 0.00002 0.00005 2.09226 A147 2.12192 0.00000 -0.00004 0.00004 0.00000 2.12192 A148 2.09150 0.00004 0.00003 0.00005 0.00008 2.09158 A149 2.06975 -0.00005 0.00001 -0.00009 -0.00008 2.06967 A150 3.21292 0.00099 -0.00112 -0.00090 -0.00201 3.21091 A151 3.08474 -0.00067 -0.00109 -0.00885 -0.00993 3.07481 D1 -1.10226 -0.00105 -0.01258 -0.01686 -0.02947 -1.13172 D2 -2.84993 -0.00054 -0.00837 0.00791 -0.00040 -2.85033 D3 2.09619 -0.00039 -0.01149 -0.00801 -0.01954 2.07665 D4 0.23657 0.00154 0.01013 -0.00093 0.00912 0.24569 D5 2.89938 0.00170 0.00654 0.00878 0.01541 2.91478 D6 -0.23527 -0.00029 -0.00322 -0.02064 -0.02390 -0.25917 D7 2.58831 -0.00006 -0.00493 -0.02111 -0.02608 2.56223 D8 -2.02720 -0.00023 0.00109 0.00583 0.00696 -2.02024 D9 0.79638 0.00001 -0.00062 0.00537 0.00478 0.80116 D10 1.09679 -0.00039 -0.00008 -0.00333 -0.00339 1.09339 D11 -2.36282 -0.00015 -0.00179 -0.00379 -0.00557 -2.36839 D12 1.68913 0.00068 -0.00409 0.01467 0.01060 1.69974 D13 -1.24473 0.00052 0.00137 0.01087 0.01228 -1.23245 D14 -0.97964 0.00043 -0.00055 0.00458 0.00401 -0.97563 D15 2.36968 0.00027 0.00491 0.00078 0.00568 2.37537 D16 0.94366 0.00196 -0.00537 0.00559 0.00022 0.94388 D17 -0.55458 0.00037 0.00051 -0.00011 0.00040 -0.55418 D18 1.46953 0.00030 0.00072 -0.00172 -0.00100 1.46853 D19 -2.68172 0.00021 0.00111 -0.00152 -0.00041 -2.68214 D20 2.38188 0.00019 0.00133 0.00142 0.00274 2.38461 D21 -1.87720 0.00013 0.00154 -0.00019 0.00134 -1.87587 D22 0.25473 0.00004 0.00192 0.00000 0.00192 0.25665 D23 -0.44764 -0.00007 0.00008 0.00147 0.00154 -0.44610 D24 2.90599 -0.00009 0.00134 0.00172 0.00305 2.90905 D25 2.87100 0.00005 -0.00063 0.00012 -0.00052 2.87048 D26 -0.05855 0.00003 0.00063 0.00037 0.00099 -0.05756 D27 0.19264 0.00016 -0.00089 -0.00193 -0.00282 0.18982 D28 -2.92740 0.00010 -0.00105 -0.00356 -0.00461 -2.93200 D29 -3.12997 -0.00001 -0.00015 -0.00059 -0.00073 -3.13070 D30 0.03318 -0.00008 -0.00031 -0.00222 -0.00252 0.03066 D31 -2.77495 -0.00026 0.00095 0.00203 0.00299 -2.77197 D32 0.06210 0.00004 -0.00072 0.00162 0.00091 0.06301 D33 0.52974 -0.00019 0.00232 0.00166 0.00398 0.53372 D34 -2.91640 0.00011 0.00065 0.00125 0.00190 -2.91450 D35 -0.04294 -0.00008 0.00055 -0.00301 -0.00246 -0.04540 D36 3.11546 -0.00001 0.00065 -0.00097 -0.00032 3.11514 D37 2.95080 -0.00014 -0.00074 -0.00274 -0.00348 2.94732 D38 -0.17399 -0.00006 -0.00065 -0.00069 -0.00134 -0.17533 D39 0.15537 -0.00013 -0.00162 -0.00475 -0.00636 0.14900 D40 -2.00572 -0.00003 -0.00135 -0.00492 -0.00626 -2.01197 D41 2.20048 -0.00005 -0.00143 -0.00492 -0.00635 2.19413 D42 -2.80727 -0.00006 -0.00009 -0.00520 -0.00529 -2.81256 D43 1.31483 0.00004 0.00018 -0.00536 -0.00518 1.30965 D44 -0.76215 0.00002 0.00010 -0.00537 -0.00527 -0.76743 D45 0.71255 -0.00019 -0.00124 0.00227 0.00104 0.71358 D46 -1.33363 -0.00080 -0.00204 0.00185 -0.00019 -1.33382 D47 2.83021 -0.00037 -0.00159 0.00189 0.00030 2.83051 D48 -2.45068 -0.00009 -0.00500 0.00379 -0.00120 -2.45188 D49 1.78633 -0.00070 -0.00580 0.00337 -0.00242 1.78391 D50 -0.33302 -0.00028 -0.00535 0.00341 -0.00193 -0.33495 D51 0.18114 -0.00015 0.00108 -0.00488 -0.00378 0.17736 D52 -3.10974 -0.00022 -0.00288 -0.00235 -0.00522 -3.11496 D53 -2.94232 -0.00024 0.00425 -0.00618 -0.00192 -2.94424 D54 0.04998 -0.00031 0.00028 -0.00365 -0.00336 0.04662 D55 0.00246 0.00007 0.00367 0.00051 0.00418 0.00664 D56 3.12570 0.00025 0.00379 0.00066 0.00445 3.13015 D57 3.12462 0.00015 0.00030 0.00186 0.00215 3.12677 D58 -0.03532 0.00033 0.00042 0.00200 0.00242 -0.03290 D59 2.90270 0.00038 -0.00598 0.00766 0.00167 2.90437 D60 -0.04593 0.00016 -0.00087 0.00390 0.00302 -0.04291 D61 -0.22522 0.00038 -0.00395 0.00473 0.00078 -0.22444 D62 3.10933 0.00016 0.00115 0.00097 0.00213 3.11146 D63 0.02491 0.00003 0.00114 -0.00272 -0.00158 0.02333 D64 -3.12709 -0.00009 -0.00055 -0.00073 -0.00127 -3.12836 D65 -3.12926 0.00002 -0.00074 -0.00003 -0.00076 -3.13002 D66 0.00194 -0.00009 -0.00243 0.00197 -0.00046 0.00148 D67 -0.13097 0.00006 -0.00365 -0.01465 -0.01830 -0.14927 D68 1.98802 -0.00041 -0.00418 -0.01467 -0.01885 1.96917 D69 -2.20807 -0.00004 -0.00378 -0.01469 -0.01847 -2.22655 D70 3.02577 0.00007 -0.00140 -0.01790 -0.01930 3.00647 D71 -1.13843 -0.00041 -0.00193 -0.01792 -0.01985 -1.15828 D72 0.94866 -0.00004 -0.00153 -0.01794 -0.01947 0.92919 D73 0.11190 0.00007 -0.00357 0.02285 0.01929 0.13119 D74 2.13580 0.00015 -0.00317 0.02376 0.02058 2.15637 D75 -2.01932 0.00012 -0.00391 0.02407 0.02016 -1.99916 D76 -3.01686 -0.00008 -0.00061 0.01740 0.01680 -3.00006 D77 -0.99296 0.00000 -0.00020 0.01830 0.01809 -0.97488 D78 1.13511 -0.00003 -0.00094 0.01861 0.01767 1.15278 D79 3.14088 -0.00025 0.00226 -0.00304 -0.00077 3.14011 D80 -0.02290 -0.00027 0.00233 -0.01005 -0.00773 -0.03062 D81 -0.01193 -0.00012 -0.00033 0.00174 0.00141 -0.01052 D82 3.10747 -0.00014 -0.00027 -0.00527 -0.00554 3.10193 D83 -0.01314 0.00024 -0.00242 0.00702 0.00460 -0.00853 D84 3.13530 0.00042 -0.00153 0.00837 0.00683 -3.14105 D85 3.13896 0.00012 0.00000 0.00257 0.00257 3.14153 D86 0.00421 0.00030 0.00089 0.00392 0.00480 0.00901 D87 0.01494 -0.00010 -0.00034 -0.00664 -0.00698 0.00796 D88 -3.10412 -0.00008 -0.00041 0.00047 0.00006 -3.10406 D89 3.11052 -0.00004 -0.00158 -0.00306 -0.00464 3.10588 D90 -0.00855 -0.00002 -0.00164 0.00405 0.00241 -0.00614 D91 -0.01194 0.00028 0.00088 0.00890 0.00978 -0.00216 D92 3.13118 0.00002 0.00047 0.00059 0.00107 3.13224 D93 -3.10949 0.00020 0.00205 0.00553 0.00758 -3.10191 D94 0.03363 -0.00005 0.00164 -0.00278 -0.00113 0.03250 D95 0.05431 -0.00023 0.00209 -0.02020 -0.01810 0.03621 D96 2.14675 -0.00017 0.00204 -0.01838 -0.01635 2.13040 D97 -2.04067 -0.00035 0.00203 -0.01901 -0.01699 -2.05766 D98 -3.14031 -0.00015 0.00068 -0.01609 -0.01541 3.12747 D99 -1.04788 -0.00008 0.00062 -0.01428 -0.01365 -1.06153 D100 1.04789 -0.00027 0.00061 -0.01491 -0.01429 1.03360 D101 1.14341 -0.00018 0.00226 -0.00338 -0.00114 1.14227 D102 -1.92950 -0.00015 0.00250 -0.00054 0.00194 -1.92756 D103 -0.93944 -0.00009 0.00250 -0.00497 -0.00245 -0.94189 D104 2.27084 -0.00006 0.00274 -0.00213 0.00063 2.27147 D105 -3.02349 0.00033 0.00308 -0.00316 -0.00008 -3.02357 D106 0.18678 0.00036 0.00332 -0.00032 0.00300 0.18978 D107 0.00579 0.00009 -0.00015 0.00311 0.00296 0.00875 D108 3.12866 0.00001 -0.00026 0.00080 0.00054 3.12920 D109 -3.11181 0.00002 -0.00032 0.00131 0.00099 -3.11081 D110 0.01107 -0.00007 -0.00042 -0.00101 -0.00143 0.00963 D111 3.10735 -0.00000 -0.00029 0.00267 0.00238 3.10973 D112 -1.07849 -0.00006 -0.00037 0.00279 0.00242 -1.07606 D113 1.04777 -0.00006 -0.00008 0.00274 0.00266 1.05043 D114 -1.03817 0.00000 -0.00044 0.00295 0.00252 -1.03566 D115 1.05917 -0.00006 -0.00051 0.00308 0.00256 1.06174 D116 -3.09775 -0.00005 -0.00022 0.00302 0.00280 -3.09496 D117 1.05636 0.00008 -0.00040 0.00359 0.00318 1.05955 D118 -3.12948 0.00002 -0.00048 0.00371 0.00323 -3.12625 D119 -1.00322 0.00003 -0.00019 0.00365 0.00346 -0.99976 D120 -3.03511 0.00001 0.00004 -0.00048 -0.00045 -3.03556 D121 -0.96643 0.00005 0.00016 -0.00101 -0.00085 -0.96727 D122 1.14996 0.00000 0.00016 -0.00092 -0.00076 1.14920 D123 1.10153 -0.00002 -0.00010 -0.00041 -0.00051 1.10102 D124 -3.11297 0.00001 0.00003 -0.00093 -0.00091 -3.11388 D125 -0.99658 -0.00003 0.00002 -0.00085 -0.00082 -0.99741 D126 -0.97314 -0.00011 -0.00004 -0.00114 -0.00118 -0.97432 D127 1.09555 -0.00008 0.00008 -0.00166 -0.00158 1.09397 D128 -3.07125 -0.00012 0.00008 -0.00157 -0.00149 -3.07274 D129 -2.99846 -0.00002 -0.00040 0.00190 0.00150 -2.99696 D130 -0.92118 -0.00003 -0.00034 0.00179 0.00145 -0.91974 D131 1.21128 -0.00004 -0.00045 0.00192 0.00147 1.21275 D132 -0.91850 0.00005 -0.00001 0.00132 0.00132 -0.91718 D133 1.15878 0.00004 0.00005 0.00121 0.00126 1.16004 D134 -2.99194 0.00003 -0.00006 0.00135 0.00128 -2.99066 D135 1.20460 -0.00002 -0.00029 0.00185 0.00155 1.20615 D136 -3.00131 -0.00002 -0.00023 0.00173 0.00150 -2.99981 D137 -0.86885 -0.00003 -0.00035 0.00187 0.00152 -0.86733 D138 0.00624 -0.00022 -0.00094 0.00044 -0.00050 0.00575 D139 -3.12374 -0.00008 0.00096 -0.00177 -0.00081 -3.12455 D140 3.12741 -0.00002 -0.00080 0.00059 -0.00022 3.12719 D141 -0.00257 0.00012 0.00109 -0.00162 -0.00053 -0.00310 D142 -3.08295 0.00005 0.00094 0.00348 0.00443 -3.07852 D143 -1.01464 0.00002 0.00117 0.00302 0.00419 -1.01045 D144 1.12350 0.00005 0.00109 0.00322 0.00431 1.12780 D145 1.09687 0.00025 0.00104 0.00404 0.00508 1.10195 D146 -3.11800 0.00022 0.00127 0.00357 0.00484 -3.11316 D147 -0.97987 0.00025 0.00119 0.00377 0.00496 -0.97491 D148 -1.01077 -0.00007 0.00110 0.00200 0.00310 -1.00767 D149 1.05754 -0.00011 0.00133 0.00154 0.00286 1.06040 D150 -3.08751 -0.00008 0.00125 0.00173 0.00298 -3.08453 D151 3.11006 0.00006 0.00097 0.00225 0.00322 3.11329 D152 -1.08308 -0.00008 0.00072 0.00212 0.00283 -1.08025 D153 1.03019 -0.00002 0.00101 0.00237 0.00338 1.03357 D154 -1.04270 0.00006 0.00003 0.00285 0.00288 -1.03982 D155 1.04733 -0.00007 -0.00022 0.00271 0.00249 1.04983 D156 -3.12258 -0.00002 0.00007 0.00297 0.00304 -3.11954 D157 1.04693 0.00016 0.00024 0.00442 0.00466 1.05159 D158 3.13696 0.00003 -0.00001 0.00428 0.00427 3.14124 D159 -1.03295 0.00008 0.00028 0.00454 0.00482 -1.02813 D160 3.07897 0.00007 0.00363 -0.00176 0.00187 3.08084 D161 -1.12528 0.00019 0.00362 -0.00138 0.00225 -1.12303 D162 0.99771 0.00011 0.00361 -0.00162 0.00199 0.99970 D163 0.97206 -0.00014 0.00429 -0.00212 0.00218 0.97424 D164 3.05100 -0.00003 0.00428 -0.00174 0.00255 3.05355 D165 -1.10919 -0.00011 0.00427 -0.00198 0.00229 -1.10690 D166 -1.13481 0.00012 0.00443 -0.00329 0.00114 -1.13367 D167 0.94413 0.00024 0.00442 -0.00291 0.00151 0.94564 D168 3.06712 0.00016 0.00441 -0.00315 0.00126 3.06838 D169 0.00474 -0.00035 -0.00108 -0.00782 -0.00890 -0.00416 D170 -3.13858 -0.00007 -0.00062 0.00156 0.00095 -3.13763 D171 -3.12910 -0.00014 -0.00008 -0.00628 -0.00636 -3.13546 D172 0.01077 0.00014 0.00039 0.00310 0.00349 0.01426 D173 3.13882 0.00005 -0.00173 0.00391 0.00218 3.14100 D174 -1.06914 0.00005 -0.00184 0.00360 0.00176 -1.06738 D175 1.06712 0.00007 -0.00169 0.00442 0.00273 1.06986 D176 1.07095 -0.00006 -0.00156 0.00217 0.00061 1.07156 D177 -3.13701 -0.00007 -0.00167 0.00186 0.00019 -3.13682 D178 -1.00074 -0.00004 -0.00152 0.00268 0.00116 -0.99958 D179 -1.07478 0.00002 -0.00119 0.00187 0.00068 -1.07410 D180 1.00044 0.00001 -0.00130 0.00156 0.00026 1.00070 D181 3.13671 0.00003 -0.00115 0.00238 0.00123 3.13794 D182 -3.13598 -0.00004 0.00095 -0.00031 0.00064 -3.13534 D183 -1.05171 -0.00002 0.00089 -0.00010 0.00078 -1.05093 D184 1.06966 -0.00004 0.00101 -0.00027 0.00074 1.07040 D185 -1.05352 -0.00003 0.00122 0.00033 0.00155 -1.05197 D186 1.03075 -0.00001 0.00115 0.00054 0.00169 1.03244 D187 -3.13106 -0.00002 0.00127 0.00038 0.00164 -3.12942 D188 1.08516 0.00010 0.00068 0.00088 0.00156 1.08672 D189 -3.11375 0.00011 0.00061 0.00109 0.00170 -3.11205 D190 -0.99238 0.00010 0.00073 0.00093 0.00166 -0.99073 D191 3.13018 -0.00002 0.00243 -0.00807 -0.00563 3.12454 D192 -1.07744 -0.00003 0.00224 -0.00832 -0.00608 -1.08352 D193 1.03737 -0.00005 0.00220 -0.00745 -0.00526 1.03212 D194 1.04634 -0.00000 0.00189 -0.00648 -0.00459 1.04175 D195 3.12190 -0.00001 0.00169 -0.00673 -0.00503 3.11687 D196 -1.04647 -0.00003 0.00165 -0.00586 -0.00421 -1.05068 D197 -1.09126 -0.00005 0.00229 -0.00777 -0.00548 -1.09674 D198 0.98430 -0.00006 0.00209 -0.00802 -0.00592 0.97838 D199 3.09912 -0.00008 0.00205 -0.00715 -0.00510 3.09402 D200 0.04531 0.00003 0.00039 0.00179 0.00218 0.04749 D201 -3.09048 0.00002 0.00030 0.00189 0.00218 -3.08829 D202 3.12319 -0.00000 0.00017 -0.00084 -0.00067 3.12252 D203 -0.01259 -0.00001 0.00007 -0.00075 -0.00067 -0.01326 D204 3.08660 -0.00003 -0.00032 -0.00206 -0.00238 3.08423 D205 -0.04868 -0.00002 -0.00026 -0.00198 -0.00224 -0.05092 D206 0.01283 0.00001 -0.00007 0.00075 0.00068 0.01351 D207 -3.12246 0.00002 -0.00001 0.00083 0.00082 -3.12164 D208 -3.13987 -0.00000 0.00003 -0.00002 0.00001 -3.13986 D209 0.00359 0.00001 -0.00004 0.00047 0.00043 0.00401 D210 0.00756 -0.00001 -0.00006 0.00007 0.00001 0.00758 D211 -3.13216 0.00000 -0.00013 0.00056 0.00043 -3.13173 D212 -3.13950 -0.00002 0.00003 -0.00072 -0.00070 -3.14020 D213 0.00562 -0.00001 0.00000 -0.00016 -0.00016 0.00546 D214 0.00396 -0.00000 -0.00005 -0.00024 -0.00028 0.00367 D215 -3.13411 0.00000 -0.00007 0.00032 0.00025 -3.13386 D216 3.13399 -0.00001 0.00003 -0.00044 -0.00042 3.13357 D217 -0.00536 0.00001 -0.00000 0.00017 0.00017 -0.00519 D218 -0.00408 0.00000 0.00000 0.00012 0.00012 -0.00396 D219 3.13976 0.00001 -0.00002 0.00073 0.00071 3.14047 D220 -0.00414 -0.00001 0.00004 -0.00048 -0.00045 -0.00459 D221 3.13122 -0.00002 -0.00002 -0.00056 -0.00058 3.13064 D222 3.13969 0.00001 0.00001 0.00013 0.00014 3.13983 D223 -0.00813 -0.00000 -0.00005 0.00005 0.00001 -0.00813 Item Value Threshold Converged? Maximum Force 0.002211 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.141039 0.001800 NO RMS Displacement 0.017956 0.001200 NO Predicted change in Energy=-1.217778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.796666 -0.647680 0.148623 2 16 0 -1.752611 0.615814 -1.474927 3 16 0 -4.597405 -0.002310 0.048608 4 16 0 -3.586830 1.271844 1.260965 5 16 0 -1.953110 0.182799 1.879208 6 7 0 1.749085 -0.334456 1.138639 7 7 0 0.771291 -1.595706 2.628975 8 7 0 1.565183 -0.773645 -1.331752 9 7 0 0.179382 -2.161997 -2.281853 10 7 0 1.419376 1.612808 -0.500793 11 7 0 0.278813 3.464263 -0.231596 12 5 0 2.135914 0.217690 -0.270131 13 6 0 0.603381 -1.042396 1.390726 14 6 0 2.589060 -0.388074 2.245248 15 1 0 3.550495 0.115617 2.264907 16 6 0 1.981358 -1.165802 3.177530 17 1 0 2.304900 -1.464978 4.168117 18 6 0 -0.036038 -2.670916 3.294924 19 6 0 -1.033543 -3.283602 2.306307 20 1 0 -1.576074 -4.085700 2.830646 21 1 0 -1.760867 -2.553562 1.926266 22 1 0 -0.491078 -3.726692 1.454982 23 6 0 -0.737257 -2.096407 4.534876 24 1 0 -1.237028 -2.915755 5.076257 25 1 0 0.000585 -1.637713 5.214318 26 1 0 -1.486150 -1.343000 4.253713 27 6 0 0.933615 -3.792689 3.728702 28 1 0 0.337513 -4.648196 4.081386 29 1 0 1.553263 -4.121321 2.878859 30 1 0 1.591824 -3.482322 4.553844 31 6 0 0.328972 -1.337613 -1.209414 32 6 0 2.162136 -1.200400 -2.512288 33 1 0 3.147990 -0.862375 -2.817209 34 6 0 1.302506 -2.070631 -3.105888 35 1 0 1.389770 -2.636175 -4.027231 36 6 0 -0.974332 -3.049593 -2.619962 37 6 0 -1.983190 -3.112033 -1.467508 38 1 0 -2.769472 -3.828865 -1.753299 39 1 0 -1.504740 -3.469739 -0.543192 40 1 0 -2.457234 -2.138175 -1.275611 41 6 0 -1.653335 -2.509528 -3.889425 42 1 0 -2.487816 -3.174762 -4.162909 43 1 0 -2.045770 -1.496464 -3.711430 44 1 0 -0.945348 -2.479897 -4.733864 45 6 0 -0.425582 -4.467747 -2.869190 46 1 0 -1.270672 -5.147315 -3.058140 47 1 0 0.239770 -4.506264 -3.745619 48 1 0 0.126580 -4.828242 -1.986373 49 6 0 0.714481 2.343317 0.366886 50 1 0 0.506681 2.050242 1.391246 51 6 0 1.424766 2.286552 -1.708541 52 1 0 1.941442 1.881602 -2.575056 53 6 0 0.718099 3.443723 -1.546774 54 1 0 0.484337 4.243021 -2.241512 55 6 0 -0.580128 4.542276 0.355846 56 6 0 -0.875352 4.211738 1.821207 57 1 0 -1.504909 5.015517 2.229395 58 1 0 -1.422081 3.259447 1.915031 59 1 0 0.049752 4.162768 2.418493 60 6 0 0.187573 5.869289 0.253451 61 1 0 -0.430281 6.669859 0.687900 62 1 0 1.137077 5.814074 0.808733 63 1 0 0.399671 6.132494 -0.794584 64 6 0 -1.887000 4.598556 -0.452034 65 1 0 -2.536095 5.375540 -0.019933 66 1 0 -1.693197 4.860462 -1.504637 67 1 0 -2.405346 3.626786 -0.411720 68 6 0 3.746114 0.369337 -0.400370 69 6 0 4.537502 -0.801267 -0.368098 70 1 0 4.036477 -1.776244 -0.301788 71 6 0 5.933902 -0.750833 -0.411198 72 1 0 6.518391 -1.675162 -0.386180 73 6 0 6.584542 0.490446 -0.483959 74 1 0 7.676504 0.537827 -0.519327 75 6 0 5.826833 1.665834 -0.505950 76 1 0 6.325775 2.638076 -0.554969 77 6 0 4.424860 1.600509 -0.461732 78 1 0 3.855878 2.536975 -0.469733 79 16 0 -3.744356 0.341482 -1.845236 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0856078 0.0716685 0.0618793 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7394.3583455446 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186894 LenP2D= 358591. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 108 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.43D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.001894 -0.000387 0.009115 Ang= 1.07 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73388748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2811. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2159 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2811. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2634 1403. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.02443 SCF Done: E(RMN15L) = -4904.31068124 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186894 LenP2D= 358591. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000851982 -0.001751670 -0.000347133 2 16 -0.000492658 0.000630056 -0.000035861 3 16 0.000911626 -0.000261530 -0.000524224 4 16 0.000835934 0.000171301 0.000241488 5 16 -0.000772497 0.000121126 -0.000525575 6 7 -0.000019373 0.000060348 0.000046445 7 7 -0.000656458 -0.000328265 0.000378097 8 7 -0.000039425 -0.000130788 0.000305936 9 7 0.000118367 -0.000138074 0.000242608 10 7 0.000690256 -0.000829283 0.000139388 11 7 -0.000059430 0.000103337 -0.000158002 12 5 -0.000324296 0.000358739 -0.000221060 13 6 0.000440863 -0.000056340 -0.000440900 14 6 -0.000216811 0.000250601 0.000235447 15 1 -0.000151159 -0.000039597 -0.000079942 16 6 0.000398337 0.000166303 -0.000169223 17 1 0.000025725 -0.000050751 0.000028212 18 6 0.000404022 -0.000099250 -0.000003974 19 6 -0.000218200 0.000095113 0.000002320 20 1 -0.000056439 -0.000060332 0.000091770 21 1 -0.000095166 0.000065000 0.000009198 22 1 0.000185383 -0.000018607 -0.000015845 23 6 -0.000074176 0.000051395 0.000296692 24 1 0.000004724 -0.000034679 -0.000070232 25 1 -0.000028250 0.000018905 -0.000008518 26 1 0.000016938 -0.000032396 -0.000140153 27 6 -0.000077329 -0.000027980 -0.000087387 28 1 -0.000024350 -0.000013825 0.000030741 29 1 -0.000009291 -0.000026114 -0.000048814 30 1 0.000022629 0.000065038 -0.000039832 31 6 -0.000316448 0.000836398 -0.000574874 32 6 0.000114817 -0.000007834 0.000020742 33 1 -0.000049403 0.000012250 0.000061818 34 6 -0.000050612 -0.000187216 -0.000348903 35 1 -0.000006988 0.000194573 -0.000093308 36 6 0.000073389 0.000293032 0.000102451 37 6 -0.000151860 0.000076405 -0.000054401 38 1 0.000109094 -0.000015037 0.000113808 39 1 0.000013189 -0.000047804 -0.000091542 40 1 0.000159044 0.000024314 0.000149735 41 6 0.000023191 -0.000193695 -0.000041048 42 1 -0.000025978 -0.000060836 -0.000032047 43 1 -0.000045692 0.000127641 0.000039805 44 1 0.000029774 -0.000071132 -0.000019154 45 6 0.000181287 -0.000333122 -0.000091435 46 1 -0.000001426 -0.000111711 0.000076013 47 1 -0.000165939 0.000043998 0.000180784 48 1 -0.000126850 0.000142692 0.000107186 49 6 -0.000087736 0.000136333 0.000297411 50 1 0.000016599 -0.000119897 -0.000005158 51 6 -0.000242930 0.000522671 -0.000018197 52 1 0.000014765 -0.000035379 -0.000014819 53 6 0.000076687 -0.000215341 0.000147613 54 1 0.000016067 -0.000043079 0.000052886 55 6 0.000012005 0.000111788 -0.000016320 56 6 -0.000093515 -0.000033528 0.000019263 57 1 -0.000076529 -0.000002025 -0.000021832 58 1 0.000046094 -0.000005173 0.000002499 59 1 -0.000011424 -0.000016559 -0.000050752 60 6 -0.000098623 0.000067010 -0.000045619 61 1 0.000003681 0.000012085 0.000018083 62 1 0.000021373 -0.000015383 -0.000007790 63 1 0.000095879 -0.000034912 0.000055676 64 6 0.000138433 -0.000088027 0.000103784 65 1 -0.000102155 -0.000036982 0.000007006 66 1 -0.000063219 -0.000013533 0.000035674 67 1 0.000027788 0.000079484 -0.000197410 68 6 -0.000020432 0.000120223 0.000030891 69 6 0.000062264 -0.000072168 0.000032462 70 1 0.000034807 0.000018350 -0.000042948 71 6 0.000029208 -0.000047909 0.000060770 72 1 -0.000055047 -0.000029371 -0.000042379 73 6 0.000027184 0.000076030 -0.000020368 74 1 -0.000032011 -0.000038194 0.000003002 75 6 0.000018261 0.000045861 -0.000049127 76 1 -0.000003606 -0.000033041 0.000044691 77 6 -0.000067993 -0.000099427 -0.000042287 78 1 0.000022180 -0.000074754 0.000007667 79 16 -0.001062125 0.000884151 0.001018331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001751670 RMS 0.000265577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007268082 RMS 0.000565909 Search for a local minimum. Step number 46 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= -1.17D-04 DEPred=-1.22D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.7382D-01 3.2180D-01 Trust test= 9.63D-01 RLast= 1.07D-01 DXMaxT set to 5.20D-01 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 ITU= 1 1 -1 1 1 0 1 -1 1 0 -1 1 -1 0 0 0 -1 1 -1 0 ITU= 1 0 0 -1 1 0 Eigenvalues --- 0.00278 0.00316 0.00332 0.00344 0.00407 Eigenvalues --- 0.00422 0.00438 0.00507 0.00543 0.00570 Eigenvalues --- 0.00728 0.00832 0.00943 0.01188 0.01247 Eigenvalues --- 0.01274 0.01378 0.01511 0.01539 0.01662 Eigenvalues --- 0.01771 0.01971 0.02013 0.02103 0.02170 Eigenvalues --- 0.02220 0.02246 0.02260 0.02283 0.02318 Eigenvalues --- 0.02325 0.02355 0.02478 0.02498 0.02524 Eigenvalues --- 0.02540 0.02582 0.02595 0.02617 0.02652 Eigenvalues --- 0.02785 0.03373 0.03735 0.04164 0.04370 Eigenvalues --- 0.04651 0.04762 0.04981 0.05299 0.05359 Eigenvalues --- 0.05416 0.05456 0.05485 0.05513 0.05550 Eigenvalues --- 0.05556 0.05584 0.05595 0.05623 0.05668 Eigenvalues --- 0.05748 0.05773 0.05789 0.05812 0.05856 Eigenvalues --- 0.05873 0.05893 0.05929 0.05958 0.06053 Eigenvalues --- 0.06117 0.06265 0.06391 0.06520 0.07462 Eigenvalues --- 0.07708 0.08777 0.10091 0.11282 0.11815 Eigenvalues --- 0.13557 0.14338 0.15077 0.15266 0.15455 Eigenvalues --- 0.15585 0.15682 0.15775 0.15858 0.15946 Eigenvalues --- 0.15948 0.15969 0.15977 0.15990 0.15994 Eigenvalues --- 0.15995 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16007 Eigenvalues --- 0.16009 0.16012 0.16015 0.16022 0.16030 Eigenvalues --- 0.16051 0.16067 0.16077 0.16096 0.16179 Eigenvalues --- 0.16214 0.16318 0.16360 0.16530 0.16651 Eigenvalues --- 0.16954 0.17179 0.17790 0.18299 0.18843 Eigenvalues --- 0.20646 0.20936 0.21784 0.22008 0.22037 Eigenvalues --- 0.22751 0.22908 0.23049 0.23183 0.23485 Eigenvalues --- 0.23662 0.23838 0.24272 0.24565 0.25031 Eigenvalues --- 0.25405 0.26179 0.26556 0.27678 0.28024 Eigenvalues --- 0.29051 0.29197 0.29269 0.29349 0.29694 Eigenvalues --- 0.29955 0.30052 0.30123 0.30230 0.30439 Eigenvalues --- 0.31135 0.32174 0.32492 0.33322 0.34262 Eigenvalues --- 0.35212 0.38303 0.40868 0.41410 0.42213 Eigenvalues --- 0.42828 0.44346 0.44436 0.46625 0.46756 Eigenvalues --- 0.47425 0.48008 0.48349 0.48787 0.49327 Eigenvalues --- 0.49847 0.50795 0.50978 0.51113 0.51152 Eigenvalues --- 0.51269 0.51306 0.51325 0.51334 0.51341 Eigenvalues --- 0.51351 0.51358 0.51366 0.51386 0.51394 Eigenvalues --- 0.51407 0.51414 0.51438 0.51443 0.51464 Eigenvalues --- 0.51468 0.51492 0.51523 0.51542 0.51678 Eigenvalues --- 0.51696 0.51828 0.51933 0.53590 0.54075 Eigenvalues --- 0.55104 0.56169 0.56516 0.57344 0.57605 Eigenvalues --- 0.57624 0.57632 0.57645 0.57670 0.57695 Eigenvalues --- 0.57709 0.57732 0.57741 0.57813 0.57894 Eigenvalues --- 0.58598 0.68649 0.90223 0.98292 1.16638 Eigenvalues --- 10.53598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 RFO step: Lambda=-1.00229624D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.36912 -0.36912 Iteration 1 RMS(Cart)= 0.00905429 RMS(Int)= 0.00002339 Iteration 2 RMS(Cart)= 0.00004587 RMS(Int)= 0.00000712 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28687 -0.00180 -0.00072 -0.00512 -0.00584 4.28103 R2 4.23483 -0.00098 0.00251 0.00468 0.00719 4.24202 R3 3.61464 -0.00011 -0.00048 -0.00019 -0.00066 3.61398 R4 3.57919 -0.00008 -0.00144 0.00025 -0.00119 3.57800 R5 3.86329 -0.00020 -0.00152 -0.00121 -0.00273 3.86056 R6 3.83318 0.00034 0.00085 -0.00023 0.00062 3.83381 R7 3.88994 -0.00060 -0.00029 -0.00153 -0.00182 3.88812 R8 2.95132 0.00000 0.00003 -0.00008 -0.00005 2.95128 R9 2.58924 -0.00014 0.00003 -0.00052 -0.00049 2.58876 R10 2.62734 0.00019 0.00024 0.00005 0.00029 2.62763 R11 2.58251 0.00027 -0.00025 0.00055 0.00030 2.58281 R12 2.63885 0.00025 0.00002 0.00022 0.00024 2.63909 R13 2.83544 -0.00000 -0.00044 0.00014 -0.00030 2.83514 R14 2.94913 -0.00021 -0.00027 0.00024 -0.00003 2.94910 R15 2.57810 -0.00041 0.00008 -0.00053 -0.00045 2.57765 R16 2.62675 -0.00001 0.00026 -0.00028 -0.00001 2.62673 R17 2.57177 0.00037 -0.00030 0.00090 0.00060 2.57237 R18 2.63804 0.00016 0.00003 0.00008 0.00010 2.63814 R19 2.82399 0.00034 -0.00056 0.00099 0.00043 2.82441 R20 2.99567 -0.00032 0.00013 -0.00091 -0.00078 2.99489 R21 2.52361 0.00018 0.00004 0.00009 0.00014 2.52374 R22 2.61344 -0.00031 0.00012 -0.00050 -0.00038 2.61306 R23 2.53851 0.00021 -0.00000 0.00016 0.00016 2.53866 R24 2.62059 0.00003 0.00005 0.00002 0.00007 2.62065 R25 2.83142 0.00012 -0.00035 0.00033 -0.00001 2.83141 R26 3.06619 -0.00009 -0.00009 -0.00009 -0.00018 3.06601 R27 2.05142 -0.00004 -0.00001 -0.00035 -0.00037 2.05105 R28 2.56566 -0.00012 0.00003 -0.00011 -0.00008 2.56557 R29 2.04881 -0.00003 0.00001 -0.00031 -0.00030 2.04850 R30 2.89552 -0.00010 0.00003 -0.00062 -0.00059 2.89493 R31 2.90259 0.00008 -0.00003 0.00027 0.00024 2.90283 R32 2.91947 -0.00015 -0.00014 -0.00017 -0.00032 2.91915 R33 2.08096 0.00012 0.00015 -0.00011 0.00004 2.08100 R34 2.07560 -0.00001 -0.00000 -0.00011 -0.00012 2.07548 R35 2.08329 0.00018 0.00021 -0.00019 0.00002 2.08331 R36 2.08230 -0.00006 0.00008 -0.00034 -0.00026 2.08204 R37 2.08423 0.00003 0.00005 -0.00029 -0.00025 2.08399 R38 2.07656 0.00010 0.00008 -0.00002 0.00006 2.07663 R39 2.08009 0.00004 0.00008 -0.00022 -0.00014 2.07995 R40 2.08230 -0.00000 0.00005 -0.00024 -0.00019 2.08211 R41 2.07907 0.00006 0.00021 -0.00014 0.00006 2.07913 R42 2.05203 -0.00005 -0.00003 -0.00038 -0.00041 2.05162 R43 2.56935 -0.00003 0.00003 -0.00000 0.00003 2.56938 R44 2.04957 -0.00012 0.00003 -0.00049 -0.00047 2.04910 R45 2.89680 -0.00007 0.00018 -0.00054 -0.00037 2.89643 R46 2.90567 0.00018 -0.00006 0.00036 0.00030 2.90597 R47 2.91190 0.00012 0.00014 0.00008 0.00021 2.91211 R48 2.08193 0.00008 0.00010 -0.00015 -0.00005 2.08188 R49 2.07975 -0.00009 0.00021 -0.00049 -0.00028 2.07947 R50 2.07865 -0.00022 0.00004 -0.00055 -0.00051 2.07814 R51 2.08187 0.00004 0.00005 -0.00022 -0.00017 2.08170 R52 2.08040 -0.00000 0.00014 -0.00026 -0.00012 2.08029 R53 2.08316 0.00003 0.00004 -0.00012 -0.00008 2.08308 R54 2.08015 0.00014 0.00014 -0.00009 0.00005 2.08020 R55 2.08068 -0.00022 0.00017 -0.00068 -0.00050 2.08017 R56 2.08231 0.00019 0.00006 0.00005 0.00011 2.08242 R57 2.05136 -0.00006 -0.00009 -0.00043 -0.00052 2.05085 R58 2.05432 0.00002 -0.00003 -0.00030 -0.00032 2.05400 R59 2.58042 -0.00013 -0.00002 -0.00016 -0.00018 2.58024 R60 2.04945 -0.00003 -0.00003 -0.00039 -0.00042 2.04903 R61 2.89301 0.00004 -0.00008 0.00003 -0.00005 2.89295 R62 2.90355 0.00000 -0.00003 0.00010 0.00008 2.90363 R63 2.90536 0.00006 -0.00015 0.00018 0.00004 2.90539 R64 2.07786 0.00008 0.00009 -0.00019 -0.00010 2.07776 R65 2.08262 0.00000 0.00024 -0.00032 -0.00008 2.08254 R66 2.08296 -0.00003 0.00005 -0.00024 -0.00019 2.08277 R67 2.07990 -0.00001 0.00009 -0.00030 -0.00022 2.07969 R68 2.08123 -0.00001 0.00004 -0.00026 -0.00022 2.08101 R69 2.08097 0.00005 0.00007 -0.00018 -0.00011 2.08085 R70 2.08019 0.00009 0.00007 -0.00011 -0.00004 2.08015 R71 2.08224 -0.00006 0.00005 -0.00035 -0.00030 2.08194 R72 2.08268 -0.00021 0.00011 -0.00051 -0.00040 2.08228 R73 2.67091 -0.00001 0.00003 -0.00008 -0.00005 2.67086 R74 2.65925 -0.00008 0.00003 -0.00016 -0.00013 2.65912 R75 2.07526 -0.00005 0.00004 -0.00040 -0.00036 2.07490 R76 2.64179 -0.00005 0.00003 -0.00014 -0.00011 2.64168 R77 2.06719 -0.00007 -0.00002 -0.00041 -0.00043 2.06676 R78 2.65195 0.00006 0.00009 -0.00013 -0.00004 2.65192 R79 2.06653 -0.00005 0.00000 -0.00039 -0.00039 2.06614 R80 2.64301 0.00003 0.00002 -0.00004 -0.00002 2.64299 R81 2.06716 -0.00006 0.00000 -0.00040 -0.00040 2.06676 R82 2.65353 0.00002 0.00007 -0.00005 0.00001 2.65355 R83 2.07076 -0.00000 0.00003 -0.00035 -0.00032 2.07044 A1 1.69998 -0.00329 -0.00389 -0.00023 -0.00407 1.69590 A2 2.66403 0.00089 0.00332 -0.00214 0.00112 2.66515 A3 1.51093 0.00126 0.00315 0.00198 0.00509 1.51602 A4 1.52349 0.00276 -0.00209 -0.00372 -0.00577 1.51773 A5 1.52622 -0.00066 0.00113 -0.00057 0.00054 1.52676 A6 2.05494 -0.00566 -0.00341 -0.00281 -0.00622 2.04872 A7 1.81583 -0.00018 -0.00105 0.00070 -0.00035 1.81547 A8 1.95378 -0.00727 0.00143 -0.00301 -0.00158 1.95220 A9 2.16004 -0.00024 0.00006 -0.00156 -0.00149 2.15855 A10 2.19192 0.00023 0.00013 0.00164 0.00177 2.19369 A11 1.91646 0.00000 -0.00006 -0.00003 -0.00009 1.91636 A12 1.91533 -0.00025 0.00020 -0.00066 -0.00047 1.91486 A13 2.24743 0.00025 -0.00031 0.00076 0.00045 2.24788 A14 2.10891 -0.00000 0.00006 -0.00046 -0.00040 2.10850 A15 2.13290 -0.00019 -0.00046 0.00003 -0.00044 2.13246 A16 2.23408 0.00010 0.00041 -0.00022 0.00018 2.23426 A17 1.91600 0.00009 0.00003 0.00004 0.00007 1.91607 A18 1.91461 -0.00020 0.00036 -0.00077 -0.00041 1.91420 A19 2.24329 -0.00021 -0.00027 -0.00055 -0.00083 2.24246 A20 2.12521 0.00041 -0.00008 0.00129 0.00120 2.12642 A21 2.24652 -0.00012 -0.00041 -0.00034 -0.00076 2.24576 A22 2.15802 0.00008 0.00046 0.00033 0.00078 2.15880 A23 1.87861 0.00004 -0.00004 0.00005 0.00001 1.87862 A24 1.88329 -0.00012 0.00020 -0.00028 -0.00008 1.88321 A25 2.22891 0.00027 -0.00033 0.00048 0.00015 2.22906 A26 2.17012 -0.00016 0.00016 -0.00019 -0.00003 2.17008 A27 1.87387 -0.00023 0.00060 -0.00038 0.00022 1.87409 A28 1.90756 0.00026 0.00054 0.00109 0.00164 1.90919 A29 1.92970 0.00004 -0.00067 0.00124 0.00057 1.93027 A30 1.86999 -0.00013 -0.00095 -0.00242 -0.00336 1.86663 A31 1.94732 0.00005 0.00026 -0.00006 0.00020 1.94752 A32 1.93332 0.00000 0.00023 0.00042 0.00065 1.93397 A33 1.96702 0.00021 -0.00001 0.00095 0.00094 1.96796 A34 2.43697 -0.00039 -0.00013 -0.00210 -0.00224 2.43473 A35 1.84747 0.00013 -0.00002 0.00051 0.00049 1.84796 A36 2.13128 0.00000 -0.00024 -0.00004 -0.00028 2.13100 A37 1.87362 -0.00003 0.00001 -0.00009 -0.00008 1.87354 A38 2.27808 0.00003 0.00024 0.00013 0.00037 2.27845 A39 1.86971 0.00014 -0.00014 0.00045 0.00031 1.87001 A40 2.13242 -0.00011 -0.00046 -0.00024 -0.00071 2.13171 A41 2.28087 -0.00003 0.00059 -0.00016 0.00043 2.28130 A42 1.92885 0.00011 0.00002 0.00096 0.00098 1.92983 A43 1.91336 0.00002 0.00007 -0.00038 -0.00030 1.91306 A44 1.88308 -0.00010 -0.00033 -0.00020 -0.00054 1.88255 A45 1.95327 -0.00014 -0.00008 -0.00131 -0.00139 1.95187 A46 1.87488 0.00008 0.00016 0.00046 0.00061 1.87549 A47 1.90865 0.00004 0.00016 0.00053 0.00069 1.90933 A48 1.88049 0.00006 0.00000 -0.00002 -0.00002 1.88048 A49 1.96987 -0.00014 -0.00016 -0.00040 -0.00056 1.96931 A50 1.91625 0.00002 0.00022 -0.00010 0.00012 1.91636 A51 1.89932 -0.00000 0.00009 0.00001 0.00010 1.89942 A52 1.89375 0.00000 -0.00019 0.00022 0.00003 1.89378 A53 1.90264 0.00007 0.00003 0.00031 0.00034 1.90299 A54 1.90240 0.00004 0.00001 0.00042 0.00043 1.90283 A55 1.92565 0.00005 0.00004 0.00057 0.00061 1.92626 A56 1.94016 -0.00012 0.00007 -0.00092 -0.00085 1.93931 A57 1.88598 -0.00000 -0.00015 0.00017 0.00003 1.88601 A58 1.90331 0.00004 0.00005 0.00016 0.00021 1.90352 A59 1.90541 0.00000 -0.00004 -0.00037 -0.00041 1.90500 A60 1.89063 0.00001 0.00015 0.00061 0.00076 1.89139 A61 1.93152 -0.00009 0.00005 -0.00063 -0.00058 1.93095 A62 1.96194 0.00001 -0.00017 -0.00004 -0.00021 1.96173 A63 1.89637 0.00004 -0.00012 0.00015 0.00003 1.89640 A64 1.87857 0.00002 0.00001 0.00036 0.00037 1.87894 A65 1.90301 0.00002 0.00007 -0.00040 -0.00034 1.90268 A66 2.04007 0.00034 0.00066 -0.00001 0.00066 2.04072 A67 2.37511 -0.00042 -0.00062 -0.00012 -0.00074 2.37437 A68 1.85391 0.00007 -0.00013 0.00021 0.00008 1.85398 A69 2.13272 -0.00005 -0.00028 -0.00003 -0.00030 2.13241 A70 1.87106 0.00003 -0.00000 -0.00003 -0.00003 1.87102 A71 2.27924 0.00002 0.00028 0.00006 0.00034 2.27958 A72 1.86800 -0.00001 -0.00019 0.00031 0.00011 1.86811 A73 2.13181 0.00018 -0.00038 0.00093 0.00055 2.13236 A74 2.28332 -0.00018 0.00058 -0.00127 -0.00069 2.28263 A75 1.94141 -0.00003 0.00003 -0.00083 -0.00080 1.94062 A76 1.89558 -0.00010 -0.00016 0.00019 0.00003 1.89560 A77 1.88420 0.00025 -0.00059 0.00314 0.00256 1.88675 A78 1.92237 0.00007 -0.00010 -0.00056 -0.00066 1.92171 A79 1.89492 -0.00028 0.00034 -0.00209 -0.00176 1.89317 A80 1.92515 0.00008 0.00047 0.00023 0.00070 1.92585 A81 1.87673 -0.00011 -0.00009 0.00018 0.00008 1.87681 A82 1.93750 -0.00001 0.00008 -0.00032 -0.00024 1.93726 A83 1.95921 0.00003 0.00028 -0.00037 -0.00009 1.95912 A84 1.89300 0.00003 -0.00006 0.00004 -0.00003 1.89297 A85 1.88992 0.00008 -0.00005 0.00078 0.00073 1.89066 A86 1.90561 -0.00001 -0.00017 -0.00025 -0.00042 1.90519 A87 1.90430 0.00010 0.00008 0.00014 0.00022 1.90452 A88 1.92532 -0.00025 -0.00008 -0.00078 -0.00087 1.92445 A89 1.93721 0.00013 0.00039 0.00024 0.00063 1.93784 A90 1.90264 0.00004 -0.00011 0.00003 -0.00008 1.90256 A91 1.88867 -0.00006 -0.00028 0.00017 -0.00012 1.88855 A92 1.90504 0.00004 -0.00000 0.00022 0.00022 1.90526 A93 1.89920 -0.00000 0.00029 -0.00034 -0.00005 1.89916 A94 1.95642 0.00020 -0.00027 0.00128 0.00101 1.95744 A95 1.92833 -0.00015 -0.00004 -0.00046 -0.00050 1.92783 A96 1.88147 -0.00006 0.00009 -0.00017 -0.00008 1.88139 A97 1.89680 0.00002 -0.00016 -0.00033 -0.00050 1.89630 A98 1.90020 -0.00001 0.00009 -0.00002 0.00007 1.90027 A99 1.91578 -0.00009 -0.00010 0.00001 -0.00009 1.91569 A100 2.17302 0.00006 0.00013 0.00022 0.00034 2.17336 A101 2.19398 0.00003 -0.00010 -0.00018 -0.00028 2.19370 A102 2.11352 -0.00002 -0.00043 0.00027 -0.00017 2.11336 A103 1.88323 0.00009 0.00012 0.00006 0.00018 1.88341 A104 2.28639 -0.00007 0.00031 -0.00031 -0.00000 2.28639 A105 1.86381 0.00007 -0.00017 0.00016 -0.00002 1.86379 A106 2.12744 -0.00001 -0.00027 0.00025 -0.00003 2.12741 A107 2.29191 -0.00006 0.00044 -0.00038 0.00005 2.29196 A108 1.90761 0.00009 -0.00008 0.00059 0.00051 1.90812 A109 1.88476 -0.00007 0.00030 -0.00057 -0.00027 1.88449 A110 1.88348 -0.00002 -0.00035 0.00020 -0.00015 1.88333 A111 1.92475 0.00001 0.00043 0.00004 0.00047 1.92522 A112 1.92511 -0.00005 -0.00013 -0.00032 -0.00045 1.92466 A113 1.93700 0.00003 -0.00018 0.00008 -0.00010 1.93690 A114 1.88380 0.00004 -0.00021 0.00003 -0.00018 1.88362 A115 1.94305 -0.00005 -0.00003 -0.00025 -0.00028 1.94277 A116 1.94595 -0.00003 0.00025 0.00009 0.00034 1.94630 A117 1.89232 0.00002 -0.00000 0.00028 0.00028 1.89260 A118 1.88794 -0.00001 -0.00018 -0.00017 -0.00035 1.88759 A119 1.90905 0.00004 0.00016 0.00002 0.00018 1.90923 A120 1.89802 0.00003 0.00015 0.00039 0.00055 1.89857 A121 1.93249 0.00002 0.00005 0.00006 0.00010 1.93259 A122 1.94560 -0.00013 -0.00016 -0.00066 -0.00082 1.94478 A123 1.89802 -0.00000 -0.00006 0.00014 0.00008 1.89810 A124 1.88592 0.00007 -0.00003 0.00043 0.00041 1.88633 A125 1.90263 0.00002 0.00005 -0.00033 -0.00028 1.90235 A126 1.89737 0.00002 0.00005 -0.00007 -0.00002 1.89735 A127 1.94031 0.00005 0.00012 0.00050 0.00062 1.94094 A128 1.92654 0.00001 0.00003 0.00004 0.00007 1.92661 A129 1.88696 -0.00002 -0.00022 -0.00006 -0.00027 1.88669 A130 1.90782 -0.00003 -0.00015 -0.00029 -0.00044 1.90738 A131 1.90419 -0.00004 0.00016 -0.00015 0.00001 1.90420 A132 2.06737 0.00011 -0.00013 0.00028 0.00015 2.06753 A133 2.16993 -0.00019 0.00002 -0.00021 -0.00019 2.16974 A134 2.04378 0.00009 0.00004 0.00018 0.00022 2.04400 A135 2.07286 0.00005 0.00001 0.00008 0.00009 2.07295 A136 2.12788 -0.00005 -0.00005 -0.00008 -0.00012 2.12775 A137 2.08244 0.00000 0.00004 0.00000 0.00004 2.08247 A138 2.09731 -0.00002 -0.00003 -0.00002 -0.00005 2.09726 A139 2.09049 0.00001 0.00002 -0.00001 0.00001 2.09051 A140 2.09538 0.00001 0.00001 0.00003 0.00004 2.09542 A141 2.09781 0.00000 0.00003 -0.00004 -0.00001 2.09780 A142 2.08630 0.00000 0.00000 0.00006 0.00006 2.08636 A143 2.09907 -0.00000 -0.00003 -0.00002 -0.00005 2.09901 A144 2.09501 0.00002 0.00001 -0.00002 -0.00001 2.09500 A145 2.09591 -0.00002 -0.00002 -0.00000 -0.00003 2.09588 A146 2.09226 0.00000 0.00002 0.00003 0.00004 2.09231 A147 2.12192 -0.00004 0.00000 -0.00013 -0.00012 2.12180 A148 2.09158 -0.00004 0.00003 -0.00013 -0.00010 2.09148 A149 2.06967 0.00007 -0.00003 0.00026 0.00023 2.06990 A150 3.21091 -0.00203 -0.00074 0.00175 0.00101 3.21192 A151 3.07481 0.00061 -0.00367 -0.00589 -0.00955 3.06525 D1 -1.13172 0.00120 -0.01088 -0.00131 -0.01219 -1.14391 D2 -2.85033 0.00120 -0.00015 0.00829 0.00817 -2.84216 D3 2.07665 0.00059 -0.00721 0.00459 -0.00264 2.07402 D4 0.24569 -0.00187 0.00337 0.00968 0.01298 0.25867 D5 2.91478 -0.00092 0.00569 0.00674 0.01250 2.92728 D6 -0.25917 -0.00069 -0.00882 -0.00295 -0.01179 -0.27097 D7 2.56223 -0.00089 -0.00963 -0.00581 -0.01546 2.54677 D8 -2.02024 0.00086 0.00257 0.00554 0.00812 -2.01212 D9 0.80116 0.00066 0.00176 0.00268 0.00446 0.80562 D10 1.09339 0.00039 -0.00125 0.00134 0.00009 1.09348 D11 -2.36839 0.00019 -0.00206 -0.00152 -0.00357 -2.37196 D12 1.69974 0.00036 0.00391 -0.00075 0.00317 1.70291 D13 -1.23245 0.00036 0.00453 -0.00137 0.00317 -1.22928 D14 -0.97563 -0.00043 0.00148 0.00175 0.00323 -0.97240 D15 2.37537 -0.00043 0.00210 0.00113 0.00322 2.37859 D16 0.94388 -0.00382 0.00008 -0.00770 -0.00762 0.93626 D17 -0.55418 -0.00017 0.00015 -0.00074 -0.00060 -0.55478 D18 1.46853 -0.00032 -0.00037 -0.00323 -0.00360 1.46493 D19 -2.68214 -0.00011 -0.00015 -0.00117 -0.00132 -2.68346 D20 2.38461 -0.00019 0.00101 -0.00036 0.00064 2.38525 D21 -1.87587 -0.00033 0.00049 -0.00285 -0.00236 -1.87823 D22 0.25665 -0.00013 0.00071 -0.00079 -0.00008 0.25657 D23 -0.44610 -0.00032 0.00057 -0.00117 -0.00061 -0.44671 D24 2.90905 -0.00008 0.00113 0.00127 0.00239 2.91144 D25 2.87048 -0.00034 -0.00019 -0.00171 -0.00191 2.86857 D26 -0.05756 -0.00010 0.00037 0.00073 0.00110 -0.05646 D27 0.18982 0.00014 -0.00104 0.00178 0.00074 0.19056 D28 -2.93200 0.00021 -0.00170 0.00190 0.00020 -2.93181 D29 -3.13070 0.00010 -0.00027 0.00193 0.00165 -3.12905 D30 0.03066 0.00017 -0.00093 0.00205 0.00112 0.03177 D31 -2.77197 0.00016 0.00110 -0.00058 0.00052 -2.77144 D32 0.06301 -0.00002 0.00033 -0.00323 -0.00289 0.06011 D33 0.53372 0.00017 0.00147 0.00209 0.00356 0.53727 D34 -2.91450 -0.00000 0.00070 -0.00056 0.00014 -2.91436 D35 -0.04540 0.00013 -0.00091 0.00456 0.00365 -0.04175 D36 3.11514 0.00002 -0.00012 0.00196 0.00184 3.11698 D37 2.94732 0.00014 -0.00128 0.00227 0.00099 2.94831 D38 -0.17533 0.00003 -0.00049 -0.00032 -0.00081 -0.17614 D39 0.14900 -0.00014 -0.00235 -0.00919 -0.01154 0.13746 D40 -2.01197 -0.00005 -0.00231 -0.00792 -0.01023 -2.02221 D41 2.19413 -0.00005 -0.00234 -0.00823 -0.01057 2.18356 D42 -2.81256 -0.00011 -0.00195 -0.00627 -0.00822 -2.82078 D43 1.30965 -0.00001 -0.00191 -0.00500 -0.00691 1.30274 D44 -0.76743 -0.00002 -0.00195 -0.00530 -0.00725 -0.77467 D45 0.71358 0.00019 0.00038 0.00348 0.00386 0.71744 D46 -1.33382 0.00007 -0.00007 0.00364 0.00357 -1.33025 D47 2.83051 0.00012 0.00011 0.00472 0.00483 2.83534 D48 -2.45188 0.00019 -0.00044 -0.00501 -0.00545 -2.45733 D49 1.78391 0.00006 -0.00089 -0.00485 -0.00575 1.77816 D50 -0.33495 0.00012 -0.00071 -0.00376 -0.00448 -0.33943 D51 0.17736 0.00025 -0.00140 -0.00335 -0.00474 0.17262 D52 -3.11496 0.00018 -0.00193 -0.00293 -0.00486 -3.11982 D53 -2.94424 0.00025 -0.00071 0.00376 0.00306 -2.94119 D54 0.04662 0.00018 -0.00124 0.00418 0.00294 0.04955 D55 0.00664 -0.00001 0.00154 0.00605 0.00759 0.01423 D56 3.13015 -0.00006 0.00164 0.00615 0.00779 3.13794 D57 3.12677 -0.00002 0.00079 -0.00158 -0.00079 3.12598 D58 -0.03290 -0.00007 0.00089 -0.00149 -0.00059 -0.03350 D59 2.90437 -0.00019 0.00062 -0.00471 -0.00410 2.90028 D60 -0.04291 -0.00022 0.00112 -0.00528 -0.00416 -0.04707 D61 -0.22444 -0.00014 0.00029 -0.00164 -0.00135 -0.22579 D62 3.11146 -0.00017 0.00079 -0.00220 -0.00141 3.11005 D63 0.02333 0.00018 -0.00058 0.00444 0.00386 0.02718 D64 -3.12836 0.00005 -0.00047 0.00209 0.00162 -3.12674 D65 -3.13002 0.00013 -0.00028 0.00159 0.00131 -3.12871 D66 0.00148 0.00000 -0.00017 -0.00076 -0.00093 0.00055 D67 -0.14927 -0.00010 -0.00676 0.00165 -0.00510 -0.15437 D68 1.96917 -0.00010 -0.00696 0.00056 -0.00640 1.96276 D69 -2.22655 0.00009 -0.00682 0.00273 -0.00408 -2.23063 D70 3.00647 -0.00004 -0.00712 0.00508 -0.00205 3.00443 D71 -1.15828 -0.00004 -0.00733 0.00398 -0.00335 -1.16162 D72 0.92919 0.00015 -0.00719 0.00616 -0.00103 0.92816 D73 0.13119 0.00008 0.00712 0.00106 0.00819 0.13938 D74 2.15637 -0.00012 0.00760 -0.00013 0.00746 2.16384 D75 -1.99916 -0.00014 0.00744 -0.00149 0.00595 -1.99321 D76 -3.00006 0.00001 0.00620 -0.00475 0.00145 -2.99861 D77 -0.97488 -0.00019 0.00668 -0.00594 0.00073 -0.97415 D78 1.15278 -0.00021 0.00652 -0.00731 -0.00078 1.15200 D79 3.14011 -0.00006 -0.00029 -0.00548 -0.00576 3.13435 D80 -0.03062 -0.00007 -0.00285 -0.00382 -0.00667 -0.03729 D81 -0.01052 0.00000 0.00052 -0.00040 0.00012 -0.01040 D82 3.10193 -0.00000 -0.00205 0.00126 -0.00078 3.10115 D83 -0.00853 0.00005 0.00170 0.00446 0.00617 -0.00236 D84 -3.14105 -0.00001 0.00252 0.00226 0.00479 -3.13626 D85 3.14153 -0.00000 0.00095 -0.00029 0.00066 -3.14100 D86 0.00901 -0.00007 0.00177 -0.00249 -0.00072 0.00829 D87 0.00796 0.00007 -0.00258 0.00309 0.00052 0.00848 D88 -3.10406 0.00007 0.00002 0.00140 0.00142 -3.10264 D89 3.10588 0.00003 -0.00171 0.00327 0.00155 3.10743 D90 -0.00614 0.00004 0.00089 0.00157 0.00246 -0.00368 D91 -0.00216 -0.00011 0.00361 -0.00456 -0.00095 -0.00311 D92 3.13224 -0.00005 0.00039 -0.00170 -0.00131 3.13094 D93 -3.10191 -0.00009 0.00280 -0.00475 -0.00195 -3.10386 D94 0.03250 -0.00003 -0.00042 -0.00189 -0.00231 0.03019 D95 0.03621 -0.00002 -0.00668 0.00303 -0.00365 0.03256 D96 2.13040 0.00001 -0.00603 0.00308 -0.00296 2.12744 D97 -2.05766 -0.00001 -0.00627 0.00296 -0.00331 -2.06097 D98 3.12747 -0.00006 -0.00569 0.00323 -0.00245 3.12501 D99 -1.06153 -0.00003 -0.00504 0.00328 -0.00176 -1.06329 D100 1.03360 -0.00004 -0.00528 0.00316 -0.00212 1.03148 D101 1.14227 -0.00016 -0.00042 0.00509 0.00467 1.14694 D102 -1.92756 -0.00023 0.00072 0.00082 0.00154 -1.92602 D103 -0.94189 0.00007 -0.00090 0.00479 0.00388 -0.93800 D104 2.27147 -0.00000 0.00023 0.00052 0.00075 2.27222 D105 -3.02357 0.00020 -0.00003 0.00759 0.00756 -3.01601 D106 0.18978 0.00013 0.00111 0.00332 0.00443 0.19421 D107 0.00875 -0.00017 0.00109 -0.00393 -0.00283 0.00592 D108 3.12920 -0.00005 0.00020 -0.00103 -0.00083 3.12837 D109 -3.11081 -0.00009 0.00037 -0.00379 -0.00342 -3.11424 D110 0.00963 0.00003 -0.00053 -0.00089 -0.00142 0.00821 D111 3.10973 0.00001 0.00088 0.00213 0.00301 3.11274 D112 -1.07606 -0.00004 0.00089 0.00189 0.00278 -1.07328 D113 1.05043 -0.00003 0.00098 0.00194 0.00292 1.05335 D114 -1.03566 0.00001 0.00093 0.00142 0.00235 -1.03331 D115 1.06174 -0.00004 0.00095 0.00117 0.00212 1.06385 D116 -3.09496 -0.00003 0.00103 0.00122 0.00226 -3.09270 D117 1.05955 0.00003 0.00117 0.00158 0.00276 1.06230 D118 -3.12625 -0.00002 0.00119 0.00134 0.00253 -3.12372 D119 -0.99976 -0.00002 0.00128 0.00139 0.00267 -0.99709 D120 -3.03556 0.00000 -0.00016 -0.00417 -0.00434 -3.03990 D121 -0.96727 0.00005 -0.00031 -0.00337 -0.00368 -0.97095 D122 1.14920 0.00001 -0.00028 -0.00407 -0.00435 1.14485 D123 1.10102 -0.00005 -0.00019 -0.00423 -0.00442 1.09660 D124 -3.11388 -0.00000 -0.00034 -0.00342 -0.00376 -3.11763 D125 -0.99741 -0.00005 -0.00030 -0.00412 -0.00443 -1.00183 D126 -0.97432 -0.00008 -0.00043 -0.00433 -0.00476 -0.97908 D127 1.09397 -0.00004 -0.00058 -0.00352 -0.00410 1.08987 D128 -3.07274 -0.00008 -0.00055 -0.00422 -0.00477 -3.07751 D129 -2.99696 -0.00005 0.00056 -0.00570 -0.00514 -3.00210 D130 -0.91974 -0.00004 0.00053 -0.00551 -0.00497 -0.92471 D131 1.21275 -0.00008 0.00054 -0.00651 -0.00597 1.20678 D132 -0.91718 0.00007 0.00049 -0.00442 -0.00394 -0.92112 D133 1.16004 0.00007 0.00047 -0.00424 -0.00377 1.15627 D134 -2.99066 0.00004 0.00047 -0.00524 -0.00477 -2.99543 D135 1.20615 -0.00003 0.00057 -0.00543 -0.00485 1.20130 D136 -2.99981 -0.00003 0.00055 -0.00524 -0.00469 -3.00450 D137 -0.86733 -0.00006 0.00056 -0.00624 -0.00568 -0.87301 D138 0.00575 -0.00007 -0.00018 -0.00177 -0.00195 0.00379 D139 -3.12455 0.00007 -0.00030 0.00084 0.00054 -3.12401 D140 3.12719 -0.00012 -0.00008 -0.00167 -0.00175 3.12545 D141 -0.00310 0.00001 -0.00020 0.00094 0.00074 -0.00236 D142 -3.07852 -0.00001 0.00163 0.00268 0.00432 -3.07420 D143 -1.01045 -0.00005 0.00155 0.00265 0.00420 -1.00625 D144 1.12780 -0.00005 0.00159 0.00182 0.00341 1.13122 D145 1.10195 0.00008 0.00188 0.00337 0.00524 1.10720 D146 -3.11316 0.00004 0.00179 0.00334 0.00512 -3.10803 D147 -0.97491 0.00004 0.00183 0.00251 0.00434 -0.97057 D148 -1.00767 0.00011 0.00114 0.00474 0.00588 -1.00179 D149 1.06040 0.00007 0.00106 0.00471 0.00576 1.06617 D150 -3.08453 0.00007 0.00110 0.00388 0.00498 -3.07955 D151 3.11329 0.00017 0.00119 0.00488 0.00607 3.11936 D152 -1.08025 0.00013 0.00105 0.00453 0.00558 -1.07467 D153 1.03357 0.00011 0.00125 0.00444 0.00569 1.03926 D154 -1.03982 0.00012 0.00106 0.00363 0.00469 -1.03513 D155 1.04983 0.00008 0.00092 0.00328 0.00420 1.05403 D156 -3.11954 0.00006 0.00112 0.00319 0.00431 -3.11522 D157 1.05159 -0.00013 0.00172 0.00082 0.00254 1.05413 D158 3.14124 -0.00017 0.00158 0.00047 0.00205 -3.13990 D159 -1.02813 -0.00019 0.00178 0.00038 0.00216 -1.02596 D160 3.08084 -0.00006 0.00069 0.00333 0.00402 3.08486 D161 -1.12303 -0.00000 0.00083 0.00369 0.00452 -1.11851 D162 0.99970 0.00001 0.00073 0.00422 0.00496 1.00466 D163 0.97424 -0.00001 0.00080 0.00370 0.00450 0.97874 D164 3.05355 0.00004 0.00094 0.00405 0.00500 3.05855 D165 -1.10690 0.00006 0.00085 0.00459 0.00544 -1.10146 D166 -1.13367 0.00003 0.00042 0.00556 0.00598 -1.12768 D167 0.94564 0.00008 0.00056 0.00592 0.00648 0.95213 D168 3.06838 0.00009 0.00046 0.00646 0.00692 3.07530 D169 -0.00416 0.00011 -0.00328 0.00430 0.00102 -0.00314 D170 -3.13763 0.00004 0.00035 0.00107 0.00142 -3.13621 D171 -3.13546 0.00003 -0.00235 0.00180 -0.00054 -3.13600 D172 0.01426 -0.00003 0.00129 -0.00143 -0.00014 0.01412 D173 3.14100 0.00000 0.00080 0.00140 0.00221 -3.13998 D174 -1.06738 0.00002 0.00065 0.00162 0.00227 -1.06511 D175 1.06986 0.00001 0.00101 0.00154 0.00254 1.07240 D176 1.07156 0.00002 0.00023 0.00172 0.00195 1.07351 D177 -3.13682 0.00003 0.00007 0.00194 0.00201 -3.13481 D178 -0.99958 0.00002 0.00043 0.00185 0.00228 -0.99730 D179 -1.07410 0.00001 0.00025 0.00181 0.00206 -1.07204 D180 1.00070 0.00002 0.00010 0.00204 0.00213 1.00283 D181 3.13794 0.00001 0.00045 0.00195 0.00240 3.14034 D182 -3.13534 -0.00005 0.00024 -0.00158 -0.00135 -3.13669 D183 -1.05093 -0.00002 0.00029 -0.00114 -0.00085 -1.05177 D184 1.07040 -0.00007 0.00027 -0.00197 -0.00170 1.06870 D185 -1.05197 0.00003 0.00057 -0.00119 -0.00062 -1.05259 D186 1.03244 0.00006 0.00062 -0.00074 -0.00012 1.03232 D187 -3.12942 0.00001 0.00061 -0.00158 -0.00097 -3.13039 D188 1.08672 -0.00000 0.00058 -0.00152 -0.00094 1.08578 D189 -3.11205 0.00003 0.00063 -0.00107 -0.00044 -3.11249 D190 -0.99073 -0.00003 0.00061 -0.00190 -0.00129 -0.99202 D191 3.12454 0.00002 -0.00208 -0.00226 -0.00434 3.12020 D192 -1.08352 0.00004 -0.00224 -0.00207 -0.00432 -1.08783 D193 1.03212 0.00003 -0.00194 -0.00189 -0.00383 1.02828 D194 1.04175 -0.00006 -0.00170 -0.00291 -0.00461 1.03714 D195 3.11687 -0.00003 -0.00186 -0.00272 -0.00458 3.11228 D196 -1.05068 -0.00004 -0.00155 -0.00255 -0.00410 -1.05478 D197 -1.09674 -0.00006 -0.00202 -0.00280 -0.00482 -1.10156 D198 0.97838 -0.00003 -0.00219 -0.00261 -0.00479 0.97359 D199 3.09402 -0.00004 -0.00188 -0.00243 -0.00431 3.08971 D200 0.04749 -0.00002 0.00081 -0.00196 -0.00115 0.04634 D201 -3.08829 -0.00002 0.00081 -0.00237 -0.00157 -3.08986 D202 3.12252 0.00004 -0.00025 0.00199 0.00174 3.12425 D203 -0.01326 0.00003 -0.00025 0.00157 0.00132 -0.01194 D204 3.08423 0.00004 -0.00088 0.00254 0.00166 3.08589 D205 -0.05092 0.00001 -0.00083 0.00202 0.00119 -0.04973 D206 0.01351 -0.00004 0.00025 -0.00168 -0.00143 0.01208 D207 -3.12164 -0.00006 0.00030 -0.00220 -0.00190 -3.12354 D208 -3.13986 -0.00001 0.00000 -0.00035 -0.00034 -3.14020 D209 0.00401 -0.00001 0.00016 -0.00046 -0.00031 0.00371 D210 0.00758 -0.00001 0.00001 -0.00077 -0.00076 0.00682 D211 -3.13173 -0.00001 0.00016 -0.00088 -0.00072 -3.13246 D212 -3.14020 0.00000 -0.00026 0.00024 -0.00002 -3.14021 D213 0.00546 -0.00002 -0.00006 -0.00059 -0.00065 0.00481 D214 0.00367 0.00000 -0.00010 0.00013 0.00002 0.00369 D215 -3.13386 -0.00002 0.00009 -0.00071 -0.00061 -3.13447 D216 3.13357 0.00003 -0.00015 0.00093 0.00078 3.13435 D217 -0.00519 0.00002 0.00006 0.00048 0.00055 -0.00464 D218 -0.00396 0.00001 0.00004 0.00010 0.00014 -0.00381 D219 3.14047 -0.00001 0.00026 -0.00035 -0.00009 3.14038 D220 -0.00459 0.00001 -0.00016 0.00069 0.00053 -0.00406 D221 3.13064 0.00004 -0.00021 0.00120 0.00099 3.13163 D222 3.13983 0.00000 0.00005 0.00025 0.00030 3.14013 D223 -0.00813 0.00003 0.00000 0.00076 0.00076 -0.00737 Item Value Threshold Converged? Maximum Force 0.007268 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.049393 0.001800 NO RMS Displacement 0.009070 0.001200 NO Predicted change in Energy=-5.034066D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.801666 -0.643244 0.143134 2 16 0 -1.748286 0.632907 -1.471641 3 16 0 -4.591074 0.020580 0.055067 4 16 0 -3.575532 1.297825 1.260553 5 16 0 -1.943057 0.208464 1.878319 6 7 0 1.742710 -0.351244 1.143996 7 7 0 0.746046 -1.603875 2.629576 8 7 0 1.564981 -0.788343 -1.327385 9 7 0 0.168623 -2.159164 -2.287714 10 7 0 1.430855 1.596411 -0.500226 11 7 0 0.308318 3.459602 -0.235787 12 5 0 2.138734 0.198417 -0.263162 13 6 0 0.590384 -1.050104 1.389757 14 6 0 2.576203 -0.411483 2.255349 15 1 0 3.540550 0.085933 2.280637 16 6 0 1.957874 -1.185629 3.183551 17 1 0 2.273587 -1.488544 4.175352 18 6 0 -0.073324 -2.672245 3.291462 19 6 0 -1.080801 -3.267851 2.302998 20 1 0 -1.633922 -4.063536 2.826089 21 1 0 -1.798042 -2.526137 1.926593 22 1 0 -0.546145 -3.716312 1.449537 23 6 0 -0.766056 -2.094601 4.534880 24 1 0 -1.278960 -2.908998 5.071147 25 1 0 -0.022061 -1.651135 5.217504 26 1 0 -1.502707 -1.327860 4.257317 27 6 0 0.883722 -3.807255 3.718148 28 1 0 0.279075 -4.655830 4.072796 29 1 0 1.494199 -4.141992 2.864191 30 1 0 1.550870 -3.506459 4.539691 31 6 0 0.322685 -1.339640 -1.211788 32 6 0 2.160701 -1.214446 -2.508771 33 1 0 3.150501 -0.884496 -2.808944 34 6 0 1.293811 -2.072496 -3.109531 35 1 0 1.378578 -2.633594 -4.033530 36 6 0 -0.993084 -3.034506 -2.631355 37 6 0 -2.000977 -3.095515 -1.478239 38 1 0 -2.791649 -3.806741 -1.765808 39 1 0 -1.523496 -3.459500 -0.556051 40 1 0 -2.468423 -2.119697 -1.281721 41 6 0 -1.669318 -2.478635 -3.895656 42 1 0 -2.513530 -3.131034 -4.169836 43 1 0 -2.047674 -1.461687 -3.709883 44 1 0 -0.964367 -2.453325 -4.742719 45 6 0 -0.460561 -4.457253 -2.890121 46 1 0 -1.313189 -5.125070 -3.087084 47 1 0 0.207472 -4.497850 -3.764079 48 1 0 0.083499 -4.831234 -2.007812 49 6 0 0.732187 2.335464 0.365362 50 1 0 0.519522 2.046355 1.389560 51 6 0 1.444411 2.267838 -1.708971 52 1 0 1.957533 1.855863 -2.574071 53 6 0 0.748413 3.431809 -1.550600 54 1 0 0.522342 4.231246 -2.247376 55 6 0 -0.539068 4.548162 0.348963 56 6 0 -0.842475 4.222535 1.813722 57 1 0 -1.465198 5.033216 2.218593 58 1 0 -1.399020 3.275905 1.906618 59 1 0 0.079783 4.165268 2.414475 60 6 0 0.244785 5.865774 0.246916 61 1 0 -0.364343 6.674690 0.677924 62 1 0 1.191940 5.800065 0.804830 63 1 0 0.463240 6.123762 -0.801047 64 6 0 -1.843212 4.619348 -0.462179 65 1 0 -2.485968 5.401200 -0.029435 66 1 0 -1.644825 4.882438 -1.513467 67 1 0 -2.371137 3.652835 -0.425771 68 6 0 3.750206 0.339857 -0.387847 69 6 0 4.533805 -0.836026 -0.358689 70 1 0 4.026423 -1.807822 -0.297347 71 6 0 5.930513 -0.794454 -0.399234 72 1 0 6.508820 -1.722450 -0.376427 73 6 0 6.589271 0.442823 -0.466541 74 1 0 7.681371 0.483254 -0.499864 75 6 0 5.839261 1.623164 -0.486503 76 1 0 6.344509 2.592080 -0.532003 77 6 0 4.436808 1.566788 -0.445028 78 1 0 3.873754 2.506639 -0.452288 79 16 0 -3.740028 0.361916 -1.836410 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0856367 0.0717022 0.0619331 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7396.5283407058 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186919 LenP2D= 358665. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 108 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.42D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 -0.000366 0.000895 0.004145 Ang= -0.49 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73270092. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1315. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 4532 2310. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 502. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1271 377. Error on total polarization charges = 0.02443 SCF Done: E(RMN15L) = -4904.31074259 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186919 LenP2D= 358665. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000213365 -0.000939173 -0.000494137 2 16 -0.000235634 0.000667764 0.000048728 3 16 0.000515040 0.000080864 -0.000243632 4 16 0.000325531 0.000141758 -0.000020836 5 16 -0.000309686 0.000025695 -0.000184013 6 7 -0.000103667 0.000009796 -0.000038972 7 7 -0.000198095 -0.000172677 0.000230802 8 7 0.000051177 -0.000180039 0.000252151 9 7 0.000198273 -0.000286030 0.000100102 10 7 0.000201466 -0.000353804 0.000066158 11 7 -0.000011456 0.000104343 -0.000055242 12 5 -0.000122532 0.000202248 -0.000178183 13 6 0.000214418 -0.000145290 -0.000141762 14 6 0.000001344 0.000044042 0.000269103 15 1 -0.000009275 0.000094176 -0.000097715 16 6 0.000098132 0.000019409 -0.000270132 17 1 -0.000037332 0.000075338 0.000041714 18 6 0.000262144 -0.000029445 0.000064992 19 6 -0.000019014 0.000012663 0.000062437 20 1 -0.000028320 -0.000027143 0.000099149 21 1 -0.000089141 -0.000040190 0.000013739 22 1 0.000106476 -0.000006252 0.000001042 23 6 -0.000028537 0.000084404 0.000129839 24 1 0.000019185 -0.000044364 -0.000003413 25 1 -0.000039804 0.000102003 -0.000014701 26 1 0.000001314 -0.000059356 -0.000107998 27 6 -0.000109291 0.000041609 -0.000095414 28 1 -0.000046938 -0.000061586 0.000074608 29 1 0.000069920 -0.000032285 -0.000047880 30 1 0.000005989 0.000031274 -0.000002056 31 6 -0.000230706 0.000577757 -0.000134150 32 6 -0.000044820 -0.000121721 0.000067059 33 1 0.000071205 0.000068279 -0.000033027 34 6 -0.000091284 -0.000031625 -0.000011252 35 1 0.000145547 0.000018645 0.000020996 36 6 0.000003634 0.000076136 0.000007975 37 6 -0.000209415 0.000133946 0.000016825 38 1 0.000054225 -0.000044917 0.000067388 39 1 0.000024477 -0.000007251 -0.000018372 40 1 0.000033587 -0.000018871 0.000078493 41 6 0.000049512 -0.000105336 0.000000069 42 1 -0.000017987 -0.000106707 0.000020953 43 1 -0.000030502 0.000106623 -0.000001136 44 1 0.000087071 0.000011839 -0.000041973 45 6 0.000117120 -0.000032243 -0.000234661 46 1 -0.000041666 -0.000096783 0.000005065 47 1 0.000001462 0.000063526 0.000046398 48 1 -0.000064210 0.000133920 0.000083051 49 6 0.000024064 0.000144556 -0.000032986 50 1 -0.000087679 0.000020029 0.000096732 51 6 -0.000147714 0.000408555 0.000021118 52 1 0.000131455 -0.000042233 -0.000051299 53 6 -0.000054766 -0.000118452 0.000209967 54 1 0.000033651 -0.000077248 -0.000116724 55 6 0.000023117 -0.000011172 -0.000039155 56 6 -0.000040533 -0.000046991 0.000006266 57 1 -0.000102658 -0.000016391 -0.000030580 58 1 0.000013750 -0.000013735 0.000012076 59 1 0.000049683 0.000035550 -0.000004451 60 6 -0.000020535 0.000014178 0.000030803 61 1 -0.000063379 -0.000014095 -0.000003460 62 1 0.000020166 0.000060611 0.000021912 63 1 0.000095894 -0.000039144 -0.000023035 64 6 -0.000006092 -0.000033711 0.000017780 65 1 -0.000104402 -0.000024658 -0.000026291 66 1 0.000040764 -0.000015202 0.000019259 67 1 0.000034052 0.000006816 -0.000003716 68 6 0.000058005 -0.000050772 0.000027227 69 6 -0.000059543 0.000017914 -0.000016497 70 1 0.000016560 -0.000013134 0.000067111 71 6 -0.000043690 -0.000034087 -0.000027087 72 1 0.000051772 0.000014017 0.000060808 73 6 -0.000026199 -0.000033545 -0.000008086 74 1 0.000050489 0.000071138 -0.000016367 75 6 -0.000014912 -0.000030764 0.000047007 76 1 -0.000006282 0.000034376 -0.000078194 77 6 0.000007778 -0.000018485 0.000029601 78 1 -0.000092554 -0.000103231 -0.000087255 79 16 -0.000532565 -0.000075665 0.000499334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939173 RMS 0.000146779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003564511 RMS 0.000272592 Search for a local minimum. Step number 47 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= -6.13D-05 DEPred=-5.03D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 6.66D-02 DXNew= 8.7382D-01 1.9977D-01 Trust test= 1.22D+00 RLast= 6.66D-02 DXMaxT set to 5.20D-01 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 ITU= 1 1 1 -1 1 1 0 1 -1 1 0 -1 1 -1 0 0 0 -1 1 -1 ITU= 0 1 0 0 -1 1 0 Eigenvalues --- 0.00277 0.00309 0.00327 0.00343 0.00408 Eigenvalues --- 0.00416 0.00433 0.00471 0.00547 0.00581 Eigenvalues --- 0.00712 0.00812 0.00947 0.01093 0.01232 Eigenvalues --- 0.01295 0.01411 0.01514 0.01541 0.01700 Eigenvalues --- 0.01793 0.02001 0.02025 0.02088 0.02158 Eigenvalues --- 0.02220 0.02246 0.02266 0.02283 0.02298 Eigenvalues --- 0.02324 0.02353 0.02478 0.02497 0.02523 Eigenvalues --- 0.02530 0.02586 0.02596 0.02610 0.02638 Eigenvalues --- 0.02760 0.03377 0.03748 0.04146 0.04371 Eigenvalues --- 0.04650 0.04857 0.05115 0.05332 0.05386 Eigenvalues --- 0.05430 0.05465 0.05491 0.05506 0.05551 Eigenvalues --- 0.05562 0.05587 0.05594 0.05633 0.05668 Eigenvalues --- 0.05744 0.05770 0.05789 0.05808 0.05849 Eigenvalues --- 0.05864 0.05887 0.05918 0.05941 0.06055 Eigenvalues --- 0.06104 0.06271 0.06387 0.06552 0.07425 Eigenvalues --- 0.07699 0.08821 0.09971 0.10944 0.11826 Eigenvalues --- 0.13117 0.14346 0.15167 0.15188 0.15500 Eigenvalues --- 0.15551 0.15691 0.15781 0.15855 0.15893 Eigenvalues --- 0.15956 0.15963 0.15976 0.15990 0.15994 Eigenvalues --- 0.15995 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16002 0.16005 0.16006 0.16007 Eigenvalues --- 0.16010 0.16014 0.16021 0.16024 0.16039 Eigenvalues --- 0.16052 0.16066 0.16077 0.16097 0.16139 Eigenvalues --- 0.16190 0.16318 0.16373 0.16513 0.16621 Eigenvalues --- 0.16954 0.17189 0.17798 0.18198 0.18918 Eigenvalues --- 0.20735 0.20876 0.21787 0.22009 0.22034 Eigenvalues --- 0.22800 0.22920 0.23052 0.23457 0.23547 Eigenvalues --- 0.23667 0.23886 0.24242 0.24674 0.25031 Eigenvalues --- 0.25325 0.26203 0.26447 0.27565 0.28067 Eigenvalues --- 0.28901 0.29167 0.29268 0.29321 0.29701 Eigenvalues --- 0.29957 0.30057 0.30216 0.30262 0.30653 Eigenvalues --- 0.31159 0.32471 0.33168 0.33458 0.34343 Eigenvalues --- 0.35305 0.38247 0.40830 0.41422 0.42209 Eigenvalues --- 0.42827 0.44333 0.44438 0.46620 0.46759 Eigenvalues --- 0.47378 0.48008 0.48294 0.48564 0.49328 Eigenvalues --- 0.49786 0.50775 0.50988 0.51118 0.51142 Eigenvalues --- 0.51274 0.51307 0.51311 0.51327 0.51341 Eigenvalues --- 0.51351 0.51355 0.51369 0.51386 0.51388 Eigenvalues --- 0.51396 0.51410 0.51440 0.51453 0.51463 Eigenvalues --- 0.51466 0.51497 0.51514 0.51541 0.51661 Eigenvalues --- 0.51679 0.51816 0.51937 0.53597 0.54093 Eigenvalues --- 0.55512 0.56161 0.56523 0.57332 0.57606 Eigenvalues --- 0.57625 0.57635 0.57656 0.57672 0.57695 Eigenvalues --- 0.57708 0.57731 0.57743 0.57821 0.57894 Eigenvalues --- 0.58569 0.69090 0.88674 0.99808 1.18245 Eigenvalues --- 9.77672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 RFO step: Lambda=-5.24649815D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50418 -0.22223 -0.28195 Iteration 1 RMS(Cart)= 0.01015290 RMS(Int)= 0.00002621 Iteration 2 RMS(Cart)= 0.00004942 RMS(Int)= 0.00001129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28103 -0.00083 -0.00349 -0.00225 -0.00575 4.27529 R2 4.24202 -0.00050 0.00554 0.00062 0.00616 4.24819 R3 3.61398 -0.00002 -0.00070 0.00052 -0.00017 3.61381 R4 3.57800 0.00006 -0.00170 0.00056 -0.00113 3.57686 R5 3.86056 0.00037 -0.00254 0.00188 -0.00066 3.85990 R6 3.83381 0.00001 0.00096 0.00006 0.00102 3.83483 R7 3.88812 -0.00042 -0.00114 -0.00051 -0.00164 3.88647 R8 2.95128 -0.00006 0.00000 -0.00018 -0.00019 2.95109 R9 2.58876 -0.00001 -0.00022 0.00017 -0.00005 2.58871 R10 2.62763 0.00007 0.00033 -0.00005 0.00028 2.62792 R11 2.58281 0.00022 -0.00004 0.00033 0.00029 2.58310 R12 2.63909 0.00019 0.00013 0.00038 0.00052 2.63961 R13 2.83514 0.00012 -0.00048 0.00048 -0.00001 2.83513 R14 2.94910 0.00005 -0.00022 0.00082 0.00059 2.94969 R15 2.57765 -0.00021 -0.00017 -0.00020 -0.00037 2.57728 R16 2.62673 0.00004 0.00019 -0.00005 0.00014 2.62687 R17 2.57237 0.00035 0.00007 0.00065 0.00072 2.57309 R18 2.63814 0.00001 0.00008 0.00003 0.00011 2.63825 R19 2.82441 -0.00007 -0.00021 -0.00046 -0.00067 2.82374 R20 2.99489 -0.00011 -0.00029 -0.00012 -0.00042 2.99447 R21 2.52374 0.00014 0.00010 0.00024 0.00035 2.52409 R22 2.61306 -0.00015 -0.00010 -0.00022 -0.00032 2.61274 R23 2.53866 0.00010 0.00008 0.00021 0.00029 2.53895 R24 2.62065 0.00001 0.00007 -0.00006 0.00001 2.62067 R25 2.83141 0.00007 -0.00027 0.00024 -0.00003 2.83138 R26 3.06601 -0.00015 -0.00016 -0.00048 -0.00064 3.06537 R27 2.05105 0.00012 -0.00020 0.00042 0.00022 2.05127 R28 2.56557 -0.00012 -0.00002 -0.00017 -0.00019 2.56538 R29 2.04850 0.00009 -0.00015 0.00034 0.00020 2.04870 R30 2.89493 0.00008 -0.00027 0.00016 -0.00011 2.89482 R31 2.90283 0.00006 0.00010 0.00020 0.00030 2.90313 R32 2.91915 -0.00010 -0.00027 -0.00013 -0.00040 2.91875 R33 2.08100 0.00011 0.00014 0.00026 0.00040 2.08140 R34 2.07548 0.00005 -0.00006 0.00036 0.00030 2.07578 R35 2.08331 0.00011 0.00017 0.00020 0.00036 2.08367 R36 2.08204 -0.00000 -0.00007 0.00014 0.00007 2.08211 R37 2.08399 0.00011 -0.00009 0.00034 0.00025 2.08424 R38 2.07663 0.00011 0.00010 0.00030 0.00040 2.07703 R39 2.07995 0.00010 -0.00001 0.00034 0.00033 2.08028 R40 2.08211 0.00008 -0.00006 0.00030 0.00024 2.08236 R41 2.07913 0.00003 0.00019 0.00008 0.00027 2.07940 R42 2.05162 0.00010 -0.00023 0.00041 0.00018 2.05180 R43 2.56938 -0.00004 0.00004 -0.00006 -0.00003 2.56935 R44 2.04910 0.00012 -0.00022 0.00041 0.00020 2.04930 R45 2.89643 0.00015 -0.00005 0.00048 0.00043 2.89686 R46 2.90597 0.00010 0.00010 0.00013 0.00023 2.90620 R47 2.91211 -0.00007 0.00021 -0.00041 -0.00019 2.91192 R48 2.08188 0.00007 0.00005 0.00025 0.00030 2.08217 R49 2.07947 -0.00002 0.00002 -0.00002 0.00000 2.07948 R50 2.07814 -0.00008 -0.00023 0.00007 -0.00016 2.07798 R51 2.08170 0.00010 -0.00005 0.00034 0.00030 2.08199 R52 2.08029 0.00002 0.00005 0.00017 0.00022 2.08050 R53 2.08308 0.00010 -0.00001 0.00037 0.00036 2.08345 R54 2.08020 0.00009 0.00013 0.00022 0.00035 2.08055 R55 2.08017 -0.00002 -0.00012 0.00010 -0.00002 2.08015 R56 2.08242 0.00016 0.00010 0.00043 0.00053 2.08294 R57 2.05085 0.00013 -0.00033 0.00044 0.00012 2.05096 R58 2.05400 0.00014 -0.00018 0.00045 0.00027 2.05427 R59 2.58024 -0.00002 -0.00011 -0.00005 -0.00016 2.58007 R60 2.04903 0.00014 -0.00023 0.00045 0.00022 2.04924 R61 2.89295 0.00003 -0.00009 0.00012 0.00003 2.89298 R62 2.90363 -0.00001 0.00002 -0.00002 0.00000 2.90363 R63 2.90539 0.00007 -0.00010 0.00023 0.00013 2.90553 R64 2.07776 0.00011 0.00002 0.00031 0.00033 2.07809 R65 2.08254 0.00002 0.00014 0.00004 0.00018 2.08273 R66 2.08277 0.00004 -0.00006 0.00024 0.00019 2.08296 R67 2.07969 0.00006 -0.00004 0.00024 0.00020 2.07989 R68 2.08101 0.00007 -0.00008 0.00028 0.00020 2.08121 R69 2.08085 0.00010 -0.00001 0.00030 0.00029 2.08114 R70 2.08015 0.00011 0.00003 0.00035 0.00039 2.08054 R71 2.08194 0.00002 -0.00011 0.00025 0.00014 2.08208 R72 2.08228 -0.00001 -0.00012 0.00004 -0.00008 2.08220 R73 2.67086 -0.00001 -0.00000 -0.00002 -0.00002 2.67084 R74 2.65912 -0.00003 -0.00004 0.00001 -0.00003 2.65908 R75 2.07490 0.00007 -0.00015 0.00037 0.00021 2.07512 R76 2.64168 0.00002 -0.00004 0.00006 0.00002 2.64170 R77 2.06676 0.00008 -0.00024 0.00038 0.00015 2.06690 R78 2.65192 0.00008 0.00005 0.00018 0.00023 2.65215 R79 2.06614 0.00009 -0.00019 0.00038 0.00019 2.06633 R80 2.64299 0.00005 0.00001 0.00008 0.00009 2.64308 R81 2.06676 0.00008 -0.00020 0.00038 0.00018 2.06694 R82 2.65355 0.00000 0.00006 0.00001 0.00007 2.65362 R83 2.07044 0.00015 -0.00014 0.00043 0.00029 2.07073 A1 1.69590 -0.00143 -0.00503 0.00183 -0.00311 1.69280 A2 2.66515 0.00050 0.00310 0.00029 0.00330 2.66844 A3 1.51602 0.00067 0.00497 0.00113 0.00603 1.52204 A4 1.51773 0.00108 -0.00450 -0.00152 -0.00595 1.51177 A5 1.52676 -0.00035 0.00114 -0.00182 -0.00071 1.52605 A6 2.04872 -0.00223 -0.00574 0.00025 -0.00549 2.04323 A7 1.81547 -0.00070 -0.00098 -0.00172 -0.00270 1.81278 A8 1.95220 -0.00356 0.00030 -0.00206 -0.00176 1.95044 A9 2.15855 -0.00004 -0.00070 -0.00081 -0.00152 2.15703 A10 2.19369 -0.00002 0.00099 0.00024 0.00123 2.19492 A11 1.91636 0.00006 -0.00009 0.00023 0.00014 1.91651 A12 1.91486 -0.00015 -0.00009 -0.00037 -0.00046 1.91440 A13 2.24788 0.00030 -0.00001 0.00082 0.00081 2.24868 A14 2.10850 -0.00014 -0.00016 -0.00025 -0.00041 2.10809 A15 2.13246 -0.00012 -0.00057 -0.00040 -0.00099 2.13148 A16 2.23426 0.00005 0.00041 0.00021 0.00061 2.23487 A17 1.91607 0.00007 0.00006 0.00024 0.00030 1.91637 A18 1.91420 -0.00003 0.00007 0.00010 0.00017 1.91437 A19 2.24246 0.00011 -0.00063 0.00039 -0.00024 2.24223 A20 2.12642 -0.00008 0.00054 -0.00048 0.00007 2.12648 A21 2.24576 -0.00003 -0.00070 0.00056 -0.00015 2.24561 A22 2.15880 0.00000 0.00074 -0.00060 0.00013 2.15893 A23 1.87862 0.00003 -0.00002 0.00005 0.00002 1.87865 A24 1.88321 -0.00004 0.00012 -0.00010 0.00001 1.88322 A25 2.22906 0.00017 -0.00017 0.00069 0.00052 2.22958 A26 2.17008 -0.00013 0.00010 -0.00067 -0.00056 2.16952 A27 1.87409 -0.00018 0.00057 -0.00138 -0.00082 1.87327 A28 1.90919 0.00012 0.00124 0.00033 0.00157 1.91077 A29 1.93027 0.00004 -0.00022 0.00103 0.00082 1.93109 A30 1.86663 0.00005 -0.00242 0.00093 -0.00148 1.86514 A31 1.94752 0.00006 0.00030 0.00003 0.00033 1.94785 A32 1.93397 -0.00009 0.00050 -0.00095 -0.00046 1.93351 A33 1.96796 -0.00003 0.00046 -0.00042 0.00004 1.96801 A34 2.43473 -0.00001 -0.00123 0.00028 -0.00096 2.43378 A35 1.84796 0.00001 0.00024 -0.00006 0.00017 1.84813 A36 2.13100 0.00001 -0.00033 0.00015 -0.00018 2.13081 A37 1.87354 -0.00002 -0.00003 -0.00018 -0.00021 1.87333 A38 2.27845 0.00001 0.00037 0.00007 0.00044 2.27889 A39 1.87001 0.00011 0.00005 0.00031 0.00036 1.87038 A40 2.13171 -0.00004 -0.00071 0.00011 -0.00060 2.13111 A41 2.28130 -0.00007 0.00067 -0.00045 0.00022 2.28152 A42 1.92983 0.00014 0.00051 0.00095 0.00146 1.93129 A43 1.91306 -0.00006 -0.00010 -0.00032 -0.00041 1.91264 A44 1.88255 -0.00004 -0.00052 0.00045 -0.00008 1.88247 A45 1.95187 -0.00003 -0.00077 -0.00019 -0.00096 1.95091 A46 1.87549 -0.00006 0.00043 -0.00061 -0.00018 1.87532 A47 1.90933 0.00004 0.00046 -0.00027 0.00019 1.90953 A48 1.88048 -0.00000 -0.00001 -0.00016 -0.00017 1.88031 A49 1.96931 0.00001 -0.00041 0.00025 -0.00016 1.96915 A50 1.91636 -0.00000 0.00022 -0.00020 0.00003 1.91639 A51 1.89942 -0.00002 0.00012 -0.00016 -0.00004 1.89938 A52 1.89378 -0.00000 -0.00013 -0.00009 -0.00022 1.89357 A53 1.90299 0.00003 0.00020 0.00034 0.00054 1.90352 A54 1.90283 -0.00003 0.00022 -0.00021 0.00001 1.90284 A55 1.92626 0.00006 0.00034 0.00044 0.00078 1.92704 A56 1.93931 -0.00009 -0.00037 -0.00058 -0.00096 1.93835 A57 1.88601 0.00001 -0.00010 0.00027 0.00018 1.88619 A58 1.90352 0.00004 0.00015 0.00005 0.00020 1.90372 A59 1.90500 0.00001 -0.00023 0.00006 -0.00018 1.90482 A60 1.89139 -0.00004 0.00049 -0.00032 0.00017 1.89156 A61 1.93095 -0.00007 -0.00025 -0.00043 -0.00068 1.93027 A62 1.96173 0.00003 -0.00023 0.00047 0.00024 1.96197 A63 1.89640 0.00004 -0.00007 0.00011 0.00003 1.89644 A64 1.87894 0.00002 0.00020 0.00007 0.00027 1.87921 A65 1.90268 0.00002 -0.00012 0.00011 -0.00001 1.90267 A66 2.04072 0.00011 0.00084 -0.00014 0.00070 2.04142 A67 2.37437 -0.00005 -0.00084 0.00084 -0.00001 2.37436 A68 1.85398 -0.00006 -0.00006 -0.00025 -0.00031 1.85367 A69 2.13241 -0.00002 -0.00037 0.00002 -0.00035 2.13207 A70 1.87102 0.00005 -0.00002 0.00011 0.00009 1.87111 A71 2.27958 -0.00003 0.00039 -0.00014 0.00025 2.27983 A72 1.86811 -0.00003 -0.00009 -0.00009 -0.00019 1.86792 A73 2.13236 0.00009 -0.00001 0.00048 0.00047 2.13283 A74 2.28263 -0.00006 0.00009 -0.00038 -0.00028 2.28235 A75 1.94062 0.00005 -0.00038 0.00041 0.00003 1.94065 A76 1.89560 -0.00003 -0.00011 -0.00043 -0.00054 1.89506 A77 1.88675 -0.00005 0.00084 -0.00101 -0.00017 1.88659 A78 1.92171 0.00005 -0.00040 0.00111 0.00070 1.92241 A79 1.89317 -0.00007 -0.00063 -0.00010 -0.00073 1.89244 A80 1.92585 0.00004 0.00071 -0.00001 0.00070 1.92655 A81 1.87681 -0.00007 -0.00003 -0.00024 -0.00027 1.87654 A82 1.93726 -0.00004 -0.00006 -0.00046 -0.00051 1.93675 A83 1.95912 0.00008 0.00017 0.00044 0.00062 1.95974 A84 1.89297 0.00002 -0.00006 -0.00008 -0.00015 1.89282 A85 1.89066 0.00001 0.00033 0.00013 0.00046 1.89111 A86 1.90519 -0.00000 -0.00034 0.00020 -0.00014 1.90504 A87 1.90452 0.00009 0.00017 0.00062 0.00079 1.90531 A88 1.92445 -0.00017 -0.00050 -0.00088 -0.00139 1.92306 A89 1.93784 0.00001 0.00062 -0.00052 0.00010 1.93794 A90 1.90256 0.00004 -0.00013 0.00041 0.00028 1.90284 A91 1.88855 -0.00001 -0.00028 0.00047 0.00019 1.88874 A92 1.90526 0.00004 0.00011 -0.00005 0.00006 1.90532 A93 1.89916 -0.00009 0.00020 -0.00083 -0.00063 1.89853 A94 1.95744 0.00010 0.00031 0.00073 0.00104 1.95848 A95 1.92783 -0.00007 -0.00028 -0.00020 -0.00048 1.92734 A96 1.88139 0.00002 0.00003 0.00019 0.00022 1.88161 A97 1.89630 0.00005 -0.00037 0.00021 -0.00017 1.89613 A98 1.90027 -0.00002 0.00011 -0.00010 0.00001 1.90028 A99 1.91569 -0.00006 -0.00012 -0.00009 -0.00021 1.91549 A100 2.17336 0.00002 0.00027 0.00000 0.00027 2.17363 A101 2.19370 0.00003 -0.00022 0.00008 -0.00014 2.19356 A102 2.11336 0.00004 -0.00042 0.00040 -0.00002 2.11334 A103 1.88341 0.00002 0.00018 0.00002 0.00020 1.88361 A104 2.28639 -0.00007 0.00023 -0.00040 -0.00017 2.28622 A105 1.86379 0.00005 -0.00014 0.00014 -0.00001 1.86378 A106 2.12741 0.00001 -0.00022 0.00016 -0.00007 2.12734 A107 2.29196 -0.00005 0.00036 -0.00028 0.00007 2.29203 A108 1.90812 0.00005 0.00020 0.00009 0.00029 1.90841 A109 1.88449 -0.00005 0.00010 -0.00037 -0.00027 1.88422 A110 1.88333 -0.00001 -0.00034 0.00011 -0.00024 1.88309 A111 1.92522 0.00000 0.00056 -0.00019 0.00037 1.92559 A112 1.92466 -0.00004 -0.00033 0.00003 -0.00030 1.92436 A113 1.93690 0.00005 -0.00019 0.00033 0.00014 1.93705 A114 1.88362 0.00004 -0.00026 0.00034 0.00008 1.88370 A115 1.94277 -0.00002 -0.00017 -0.00007 -0.00024 1.94253 A116 1.94630 -0.00007 0.00037 -0.00044 -0.00007 1.94622 A117 1.89260 -0.00000 0.00014 -0.00009 0.00005 1.89265 A118 1.88759 0.00002 -0.00031 0.00036 0.00005 1.88764 A119 1.90923 0.00003 0.00021 -0.00008 0.00013 1.90936 A120 1.89857 -0.00002 0.00039 -0.00023 0.00016 1.89873 A121 1.93259 -0.00001 0.00009 -0.00004 0.00005 1.93264 A122 1.94478 -0.00004 -0.00054 0.00007 -0.00047 1.94431 A123 1.89810 0.00002 -0.00001 0.00010 0.00010 1.89820 A124 1.88633 0.00004 0.00018 0.00013 0.00032 1.88665 A125 1.90235 0.00001 -0.00010 -0.00003 -0.00013 1.90222 A126 1.89735 0.00003 0.00003 0.00033 0.00035 1.89770 A127 1.94094 -0.00001 0.00041 -0.00036 0.00005 1.94098 A128 1.92661 -0.00003 0.00006 -0.00028 -0.00022 1.92639 A129 1.88669 0.00001 -0.00030 0.00042 0.00012 1.88681 A130 1.90738 0.00000 -0.00034 0.00027 -0.00007 1.90731 A131 1.90420 -0.00001 0.00013 -0.00035 -0.00022 1.90398 A132 2.06753 0.00019 -0.00002 0.00049 0.00047 2.06799 A133 2.16974 -0.00029 -0.00008 -0.00067 -0.00075 2.16899 A134 2.04400 0.00010 0.00014 0.00025 0.00039 2.04439 A135 2.07295 0.00006 0.00005 0.00015 0.00020 2.07315 A136 2.12775 -0.00007 -0.00010 -0.00018 -0.00028 2.12748 A137 2.08247 0.00001 0.00005 0.00003 0.00008 2.08255 A138 2.09726 -0.00001 -0.00005 -0.00001 -0.00006 2.09720 A139 2.09051 0.00001 0.00002 0.00000 0.00003 2.09053 A140 2.09542 0.00001 0.00003 0.00001 0.00004 2.09545 A141 2.09780 -0.00000 0.00002 -0.00004 -0.00002 2.09778 A142 2.08636 0.00001 0.00003 0.00007 0.00010 2.08646 A143 2.09901 -0.00001 -0.00005 -0.00002 -0.00007 2.09894 A144 2.09500 0.00002 -0.00000 0.00006 0.00006 2.09505 A145 2.09588 -0.00002 -0.00003 -0.00006 -0.00009 2.09579 A146 2.09231 0.00000 0.00004 -0.00000 0.00003 2.09234 A147 2.12180 -0.00002 -0.00006 -0.00008 -0.00014 2.12165 A148 2.09148 -0.00005 -0.00003 -0.00018 -0.00021 2.09127 A149 2.06990 0.00007 0.00009 0.00026 0.00036 2.07025 A150 3.21192 -0.00076 -0.00006 0.00297 0.00292 3.21484 A151 3.06525 0.00009 -0.00762 -0.00158 -0.00918 3.05607 D1 -1.14391 0.00026 -0.01445 0.00366 -0.01080 -1.15472 D2 -2.84216 0.00049 0.00400 0.00331 0.00735 -2.83482 D3 2.07402 0.00017 -0.00684 0.00524 -0.00162 2.07240 D4 0.25867 -0.00122 0.00911 -0.00128 0.00774 0.26640 D5 2.92728 -0.00071 0.01064 -0.00101 0.00974 2.93701 D6 -0.27097 -0.00026 -0.01269 0.00441 -0.00830 -0.27927 D7 2.54677 -0.00041 -0.01515 0.00338 -0.01179 2.53498 D8 -2.01212 0.00063 0.00605 0.00328 0.00936 -2.00276 D9 0.80562 0.00048 0.00359 0.00225 0.00587 0.81149 D10 1.09348 0.00031 -0.00091 0.00318 0.00227 1.09575 D11 -2.37196 0.00016 -0.00337 0.00215 -0.00122 -2.37318 D12 1.70291 0.00011 0.00459 -0.00024 0.00436 1.70728 D13 -1.22928 0.00016 0.00506 -0.00349 0.00158 -1.22770 D14 -0.97240 -0.00034 0.00276 -0.00068 0.00207 -0.97033 D15 2.37859 -0.00029 0.00323 -0.00394 -0.00071 2.37788 D16 0.93626 -0.00203 -0.00378 0.00062 -0.00316 0.93310 D17 -0.55478 -0.00015 -0.00019 -0.00086 -0.00105 -0.55583 D18 1.46493 -0.00012 -0.00210 -0.00034 -0.00244 1.46249 D19 -2.68346 -0.00013 -0.00078 -0.00064 -0.00142 -2.68488 D20 2.38525 -0.00016 0.00110 -0.00310 -0.00200 2.38325 D21 -1.87823 -0.00013 -0.00081 -0.00257 -0.00339 -1.88162 D22 0.25657 -0.00014 0.00050 -0.00287 -0.00237 0.25420 D23 -0.44671 -0.00018 0.00013 -0.00232 -0.00220 -0.44891 D24 2.91144 -0.00009 0.00207 -0.00172 0.00034 2.91178 D25 2.86857 -0.00017 -0.00111 -0.00042 -0.00153 2.86704 D26 -0.05646 -0.00007 0.00083 0.00018 0.00101 -0.05545 D27 0.19056 0.00006 -0.00042 0.00237 0.00195 0.19251 D28 -2.93181 0.00007 -0.00120 0.00038 -0.00082 -2.93262 D29 -3.12905 0.00005 0.00063 0.00029 0.00092 -3.12813 D30 0.03177 0.00005 -0.00015 -0.00170 -0.00185 0.02993 D31 -2.77144 0.00021 0.00110 0.00239 0.00350 -2.76795 D32 0.06011 0.00006 -0.00120 0.00136 0.00015 0.06027 D33 0.53727 0.00022 0.00292 0.00106 0.00398 0.54125 D34 -2.91436 0.00007 0.00061 0.00003 0.00063 -2.91372 D35 -0.04175 -0.00003 0.00115 -0.00244 -0.00130 -0.04304 D36 3.11698 -0.00003 0.00084 -0.00118 -0.00034 3.11664 D37 2.94831 0.00000 -0.00048 -0.00111 -0.00159 2.94672 D38 -0.17614 0.00001 -0.00079 0.00015 -0.00064 -0.17678 D39 0.13746 -0.00000 -0.00761 -0.00217 -0.00978 0.12768 D40 -2.02221 -0.00002 -0.00692 -0.00235 -0.00927 -2.03148 D41 2.18356 -0.00001 -0.00712 -0.00211 -0.00923 2.17434 D42 -2.82078 0.00001 -0.00563 -0.00363 -0.00927 -2.83004 D43 1.30274 -0.00001 -0.00494 -0.00382 -0.00876 1.29398 D44 -0.77467 -0.00001 -0.00514 -0.00357 -0.00871 -0.78339 D45 0.71744 0.00016 0.00224 0.00354 0.00577 0.72322 D46 -1.33025 0.00009 0.00175 0.00337 0.00512 -1.32514 D47 2.83534 0.00013 0.00252 0.00393 0.00644 2.84179 D48 -2.45733 0.00016 -0.00309 0.00587 0.00279 -2.45454 D49 1.77816 0.00008 -0.00358 0.00571 0.00213 1.78029 D50 -0.33943 0.00013 -0.00280 0.00626 0.00346 -0.33598 D51 0.17262 0.00013 -0.00345 -0.00212 -0.00557 0.16706 D52 -3.11982 0.00009 -0.00392 0.00035 -0.00356 -3.12338 D53 -2.94119 0.00014 0.00100 -0.00408 -0.00308 -2.94427 D54 0.04955 0.00009 0.00053 -0.00161 -0.00107 0.04848 D55 0.01423 -0.00000 0.00501 -0.00132 0.00368 0.01791 D56 3.13794 -0.00007 0.00518 -0.00185 0.00333 3.14127 D57 3.12598 -0.00001 0.00021 0.00076 0.00097 3.12695 D58 -0.03350 -0.00008 0.00038 0.00024 0.00062 -0.03287 D59 2.90028 -0.00011 -0.00159 0.00536 0.00377 2.90405 D60 -0.04707 -0.00007 -0.00124 0.00235 0.00111 -0.04596 D61 -0.22579 -0.00014 -0.00046 0.00441 0.00395 -0.22184 D62 3.11005 -0.00010 -0.00011 0.00140 0.00129 3.11134 D63 0.02718 0.00003 0.00150 -0.00223 -0.00073 0.02645 D64 -3.12674 -0.00002 0.00046 -0.00164 -0.00118 -3.12792 D65 -3.12871 0.00005 0.00044 -0.00135 -0.00091 -3.12962 D66 0.00055 0.00001 -0.00060 -0.00076 -0.00135 -0.00081 D67 -0.15437 -0.00007 -0.00773 -0.00027 -0.00800 -0.16237 D68 1.96276 0.00001 -0.00854 0.00108 -0.00747 1.95530 D69 -2.23063 0.00001 -0.00727 0.00024 -0.00703 -2.23766 D70 3.00443 -0.00010 -0.00647 -0.00133 -0.00780 2.99662 D71 -1.16162 -0.00002 -0.00728 0.00002 -0.00727 -1.16889 D72 0.92816 -0.00002 -0.00601 -0.00082 -0.00683 0.92134 D73 0.13938 0.00003 0.00957 0.00292 0.01249 0.15187 D74 2.16384 -0.00009 0.00956 0.00197 0.01152 2.17536 D75 -1.99321 -0.00004 0.00868 0.00203 0.01071 -1.98250 D76 -2.99861 0.00000 0.00547 -0.00025 0.00523 -2.99338 D77 -0.97415 -0.00012 0.00547 -0.00120 0.00426 -0.96989 D78 1.15200 -0.00007 0.00459 -0.00114 0.00345 1.15544 D79 3.13435 0.00007 -0.00312 -0.00062 -0.00374 3.13061 D80 -0.03729 -0.00001 -0.00554 -0.00075 -0.00628 -0.04358 D81 -0.01040 0.00010 0.00046 0.00214 0.00260 -0.00779 D82 3.10115 0.00001 -0.00196 0.00202 0.00006 3.10121 D83 -0.00236 -0.00001 0.00441 0.00122 0.00563 0.00327 D84 -3.13626 -0.00009 0.00434 -0.00139 0.00295 -3.13331 D85 -3.14100 -0.00003 0.00106 -0.00138 -0.00032 -3.14132 D86 0.00829 -0.00012 0.00099 -0.00399 -0.00300 0.00529 D87 0.00848 -0.00004 -0.00171 0.00050 -0.00121 0.00726 D88 -3.10264 0.00004 0.00073 0.00063 0.00136 -3.10128 D89 3.10743 -0.00008 -0.00052 -0.00156 -0.00209 3.10535 D90 -0.00368 0.00001 0.00192 -0.00143 0.00049 -0.00319 D91 -0.00311 -0.00003 0.00228 -0.00296 -0.00068 -0.00380 D92 3.13094 -0.00001 -0.00036 -0.00079 -0.00114 3.12980 D93 -3.10386 -0.00001 0.00115 -0.00103 0.00012 -3.10374 D94 0.03019 0.00002 -0.00148 0.00115 -0.00034 0.02985 D95 0.03256 0.00001 -0.00694 0.00277 -0.00418 0.02838 D96 2.12744 0.00001 -0.00610 0.00238 -0.00372 2.12372 D97 -2.06097 0.00003 -0.00646 0.00262 -0.00384 -2.06481 D98 3.12501 -0.00003 -0.00558 0.00042 -0.00517 3.11985 D99 -1.06329 -0.00003 -0.00474 0.00002 -0.00471 -1.06800 D100 1.03148 -0.00000 -0.00510 0.00027 -0.00482 1.02666 D101 1.14694 -0.00014 0.00203 -0.00554 -0.00351 1.14343 D102 -1.92602 -0.00014 0.00132 -0.00684 -0.00552 -1.93154 D103 -0.93800 0.00003 0.00127 -0.00451 -0.00324 -0.94124 D104 2.27222 0.00002 0.00056 -0.00580 -0.00524 2.26698 D105 -3.01601 -0.00002 0.00379 -0.00507 -0.00128 -3.01729 D106 0.19421 -0.00002 0.00308 -0.00636 -0.00328 0.19093 D107 0.00592 -0.00001 -0.00059 0.00248 0.00189 0.00781 D108 3.12837 -0.00001 -0.00027 0.00108 0.00081 3.12918 D109 -3.11424 0.00000 -0.00145 0.00026 -0.00119 -3.11543 D110 0.00821 -0.00000 -0.00112 -0.00115 -0.00227 0.00594 D111 3.11274 -0.00001 0.00219 -0.00226 -0.00007 3.11268 D112 -1.07328 -0.00004 0.00209 -0.00241 -0.00033 -1.07361 D113 1.05335 -0.00001 0.00222 -0.00195 0.00028 1.05363 D114 -1.03331 -0.00001 0.00189 -0.00212 -0.00022 -1.03353 D115 1.06385 -0.00004 0.00179 -0.00227 -0.00048 1.06337 D116 -3.09270 -0.00000 0.00193 -0.00181 0.00012 -3.09258 D117 1.06230 -0.00001 0.00229 -0.00296 -0.00067 1.06163 D118 -3.12372 -0.00004 0.00218 -0.00312 -0.00093 -3.12465 D119 -0.99709 -0.00001 0.00232 -0.00265 -0.00033 -0.99742 D120 -3.03990 0.00002 -0.00231 -0.00327 -0.00558 -3.04548 D121 -0.97095 0.00005 -0.00209 -0.00281 -0.00490 -0.97585 D122 1.14485 0.00004 -0.00241 -0.00283 -0.00524 1.13961 D123 1.09660 -0.00009 -0.00237 -0.00413 -0.00650 1.09010 D124 -3.11763 -0.00006 -0.00215 -0.00367 -0.00582 -3.12345 D125 -1.00183 -0.00007 -0.00246 -0.00369 -0.00616 -1.00799 D126 -0.97908 -0.00003 -0.00273 -0.00308 -0.00581 -0.98489 D127 1.08987 -0.00000 -0.00251 -0.00261 -0.00512 1.08475 D128 -3.07751 -0.00001 -0.00283 -0.00264 -0.00546 -3.08298 D129 -3.00210 -0.00005 -0.00217 -0.00106 -0.00323 -3.00533 D130 -0.92471 -0.00007 -0.00210 -0.00138 -0.00348 -0.92819 D131 1.20678 -0.00007 -0.00260 -0.00122 -0.00382 1.20296 D132 -0.92112 0.00006 -0.00161 -0.00002 -0.00164 -0.92276 D133 1.15627 0.00005 -0.00155 -0.00034 -0.00189 1.15438 D134 -2.99543 0.00005 -0.00204 -0.00018 -0.00223 -2.99766 D135 1.20130 0.00002 -0.00201 -0.00079 -0.00280 1.19850 D136 -3.00450 0.00000 -0.00194 -0.00111 -0.00305 -3.00755 D137 -0.87301 0.00000 -0.00244 -0.00095 -0.00338 -0.87639 D138 0.00379 0.00003 -0.00112 0.00118 0.00006 0.00385 D139 -3.12401 0.00008 0.00004 0.00051 0.00055 -3.12346 D140 3.12545 -0.00005 -0.00094 0.00060 -0.00034 3.12511 D141 -0.00236 0.00000 0.00022 -0.00007 0.00015 -0.00221 D142 -3.07420 0.00007 0.00342 0.00057 0.00399 -3.07021 D143 -1.00625 0.00003 0.00330 0.00006 0.00336 -1.00289 D144 1.13122 0.00005 0.00294 0.00030 0.00324 1.13445 D145 1.10720 0.00004 0.00408 0.00011 0.00418 1.11138 D146 -3.10803 -0.00000 0.00395 -0.00040 0.00355 -3.10448 D147 -0.97057 0.00002 0.00359 -0.00016 0.00343 -0.96714 D148 -1.00179 -0.00000 0.00384 -0.00049 0.00335 -0.99844 D149 1.06617 -0.00004 0.00371 -0.00100 0.00272 1.06888 D150 -3.07955 -0.00002 0.00335 -0.00075 0.00260 -3.07696 D151 3.11936 -0.00001 0.00397 0.00097 0.00493 3.12429 D152 -1.07467 -0.00001 0.00361 0.00132 0.00493 -1.06975 D153 1.03926 -0.00006 0.00382 0.00031 0.00413 1.04340 D154 -1.03513 0.00006 0.00318 0.00188 0.00506 -1.03007 D155 1.05403 0.00006 0.00282 0.00223 0.00505 1.05908 D156 -3.11522 0.00001 0.00303 0.00123 0.00426 -3.11096 D157 1.05413 0.00003 0.00260 0.00246 0.00505 1.05918 D158 -3.13990 0.00004 0.00224 0.00281 0.00505 -3.13485 D159 -1.02596 -0.00001 0.00245 0.00180 0.00425 -1.02171 D160 3.08486 0.00001 0.00256 0.00332 0.00587 3.09074 D161 -1.11851 0.00004 0.00291 0.00347 0.00638 -1.11214 D162 1.00466 0.00004 0.00306 0.00370 0.00676 1.01142 D163 0.97874 0.00002 0.00288 0.00347 0.00636 0.98509 D164 3.05855 0.00005 0.00324 0.00362 0.00686 3.06541 D165 -1.10146 0.00005 0.00339 0.00385 0.00724 -1.09422 D166 -1.12768 -0.00002 0.00334 0.00218 0.00552 -1.12216 D167 0.95213 0.00000 0.00369 0.00233 0.00603 0.95815 D168 3.07530 0.00000 0.00384 0.00256 0.00641 3.08171 D169 -0.00314 0.00009 -0.00200 0.00424 0.00224 -0.00090 D170 -3.13621 0.00006 0.00098 0.00178 0.00276 -3.13345 D171 -3.13600 -0.00000 -0.00207 0.00127 -0.00080 -3.13680 D172 0.01412 -0.00003 0.00091 -0.00119 -0.00028 0.01384 D173 -3.13998 -0.00000 0.00173 -0.00136 0.00037 -3.13961 D174 -1.06511 0.00001 0.00164 -0.00129 0.00035 -1.06476 D175 1.07240 -0.00002 0.00205 -0.00176 0.00030 1.07270 D176 1.07351 0.00002 0.00115 -0.00085 0.00031 1.07381 D177 -3.13481 0.00003 0.00107 -0.00079 0.00028 -3.13453 D178 -0.99730 0.00001 0.00148 -0.00125 0.00023 -0.99707 D179 -1.07204 -0.00001 0.00123 -0.00116 0.00008 -1.07196 D180 1.00283 -0.00000 0.00115 -0.00109 0.00005 1.00289 D181 3.14034 -0.00002 0.00156 -0.00156 0.00000 3.14035 D182 -3.13669 -0.00002 -0.00050 -0.00054 -0.00104 -3.13772 D183 -1.05177 -0.00001 -0.00021 -0.00058 -0.00079 -1.05256 D184 1.06870 -0.00003 -0.00065 -0.00060 -0.00125 1.06746 D185 -1.05259 0.00002 0.00012 -0.00076 -0.00064 -1.05323 D186 1.03232 0.00002 0.00042 -0.00081 -0.00039 1.03193 D187 -3.13039 0.00001 -0.00003 -0.00082 -0.00085 -3.13124 D188 1.08578 -0.00000 -0.00003 -0.00063 -0.00067 1.08511 D189 -3.11249 0.00000 0.00026 -0.00068 -0.00042 -3.11291 D190 -0.99202 -0.00001 -0.00018 -0.00069 -0.00088 -0.99289 D191 3.12020 0.00001 -0.00378 0.00150 -0.00228 3.11792 D192 -1.08783 0.00004 -0.00389 0.00201 -0.00188 -1.08971 D193 1.02828 0.00001 -0.00341 0.00113 -0.00228 1.02600 D194 1.03714 -0.00002 -0.00362 0.00131 -0.00231 1.03483 D195 3.11228 0.00001 -0.00373 0.00182 -0.00191 3.11038 D196 -1.05478 -0.00003 -0.00325 0.00095 -0.00231 -1.05709 D197 -1.10156 -0.00003 -0.00398 0.00131 -0.00267 -1.10423 D198 0.97359 0.00001 -0.00409 0.00182 -0.00227 0.97132 D199 3.08971 -0.00003 -0.00361 0.00094 -0.00267 3.08704 D200 0.04634 0.00001 0.00003 -0.00100 -0.00097 0.04537 D201 -3.08986 0.00001 -0.00017 -0.00126 -0.00144 -3.09130 D202 3.12425 -0.00000 0.00069 0.00016 0.00085 3.12510 D203 -0.01194 -0.00000 0.00048 -0.00010 0.00038 -0.01156 D204 3.08589 0.00001 0.00017 0.00123 0.00140 3.08729 D205 -0.04973 -0.00001 -0.00003 0.00097 0.00094 -0.04879 D206 0.01208 0.00000 -0.00053 -0.00006 -0.00058 0.01149 D207 -3.12354 -0.00002 -0.00073 -0.00032 -0.00105 -3.12459 D208 -3.14020 0.00000 -0.00017 0.00028 0.00011 -3.14010 D209 0.00371 0.00000 -0.00003 0.00015 0.00012 0.00382 D210 0.00682 0.00000 -0.00038 0.00001 -0.00037 0.00645 D211 -3.13246 0.00000 -0.00024 -0.00012 -0.00036 -3.13282 D212 -3.14021 -0.00000 -0.00021 -0.00004 -0.00024 -3.14045 D213 0.00481 -0.00000 -0.00037 -0.00004 -0.00042 0.00439 D214 0.00369 -0.00000 -0.00007 -0.00016 -0.00023 0.00346 D215 -3.13447 -0.00000 -0.00024 -0.00017 -0.00041 -3.13488 D216 3.13435 0.00001 0.00027 0.00014 0.00041 3.13476 D217 -0.00464 -0.00000 0.00032 -0.00011 0.00021 -0.00443 D218 -0.00381 0.00001 0.00011 0.00013 0.00024 -0.00358 D219 3.14038 -0.00000 0.00015 -0.00012 0.00004 3.14042 D220 -0.00406 0.00000 0.00014 0.00016 0.00030 -0.00376 D221 3.13163 0.00002 0.00034 0.00042 0.00076 3.13239 D222 3.14013 -0.00001 0.00019 -0.00009 0.00010 3.14023 D223 -0.00737 0.00001 0.00038 0.00017 0.00056 -0.00681 Item Value Threshold Converged? Maximum Force 0.003565 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.040624 0.001800 NO RMS Displacement 0.010172 0.001200 NO Predicted change in Energy=-2.573617D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.806109 -0.639298 0.136735 2 16 0 -1.748493 0.646219 -1.468800 3 16 0 -4.584266 0.039874 0.067956 4 16 0 -3.561882 1.321970 1.263377 5 16 0 -1.931842 0.228931 1.878172 6 7 0 1.736124 -0.364995 1.147830 7 7 0 0.725652 -1.615086 2.626564 8 7 0 1.565555 -0.800141 -1.323801 9 7 0 0.162643 -2.158018 -2.292688 10 7 0 1.437606 1.584289 -0.498758 11 7 0 0.330131 3.457106 -0.237878 12 5 0 2.139633 0.184364 -0.257208 13 6 0 0.579108 -1.058402 1.386769 14 6 0 2.564587 -0.432212 2.262725 15 1 0 3.531085 0.060957 2.293488 16 6 0 1.937043 -1.203390 3.187054 17 1 0 2.245895 -1.509393 4.180181 18 6 0 -0.101373 -2.680802 3.283178 19 6 0 -1.116751 -3.262590 2.294658 20 1 0 -1.674624 -4.056875 2.815268 21 1 0 -1.829355 -2.512805 1.925039 22 1 0 -0.588393 -3.710875 1.436945 23 6 0 -0.786840 -2.104722 4.531534 24 1 0 -1.310474 -2.916913 5.060804 25 1 0 -0.037859 -1.675954 5.218300 26 1 0 -1.513511 -1.326315 4.259350 27 6 0 0.846948 -3.826158 3.700844 28 1 0 0.236152 -4.670976 4.054465 29 1 0 1.450318 -4.162409 2.842275 30 1 0 1.520845 -3.535034 4.520552 31 6 0 0.318187 -1.340734 -1.214790 32 6 0 2.164226 -1.231162 -2.501995 33 1 0 3.158869 -0.909964 -2.795938 34 6 0 1.293256 -2.081252 -3.108115 35 1 0 1.378855 -2.643017 -4.031754 36 6 0 -1.005160 -3.021681 -2.643599 37 6 0 -2.014890 -3.083066 -1.491810 38 1 0 -2.808539 -3.789402 -1.783802 39 1 0 -1.539925 -3.454070 -0.571120 40 1 0 -2.477730 -2.106118 -1.290521 41 6 0 -1.674759 -2.451454 -3.905182 42 1 0 -2.527207 -3.091728 -4.183064 43 1 0 -2.040155 -1.430842 -3.712989 44 1 0 -0.969378 -2.429878 -4.752240 45 6 0 -0.483357 -4.446795 -2.910444 46 1 0 -1.340970 -5.104975 -3.118905 47 1 0 0.191010 -4.487099 -3.779523 48 1 0 0.050378 -4.832841 -2.026678 49 6 0 0.747863 2.332274 0.366598 50 1 0 0.535024 2.048269 1.392252 51 6 0 1.454299 2.252060 -1.709295 52 1 0 1.961751 1.832999 -2.574514 53 6 0 0.766241 3.421029 -1.553823 54 1 0 0.542843 4.218907 -2.253419 55 6 0 -0.508726 4.553788 0.343947 56 6 0 -0.816797 4.233697 1.808967 57 1 0 -1.433552 5.050354 2.211431 58 1 0 -1.381230 3.291727 1.902796 59 1 0 0.104267 4.170110 2.411097 60 6 0 0.286367 5.864479 0.239719 61 1 0 -0.316574 6.679837 0.667549 62 1 0 1.232223 5.792249 0.799235 63 1 0 0.508702 6.117313 -0.808847 64 6 0 -1.811440 4.633917 -0.468790 65 1 0 -2.449657 5.420344 -0.037097 66 1 0 -1.609988 4.895098 -1.520048 67 1 0 -2.345903 3.671041 -0.432748 68 6 0 3.751609 0.320647 -0.376605 69 6 0 4.532133 -0.857105 -0.341569 70 1 0 4.022266 -1.827613 -0.278443 71 6 0 5.929032 -0.818837 -0.379104 72 1 0 6.505158 -1.748162 -0.351858 73 6 0 6.590844 0.416800 -0.449090 74 1 0 7.683212 0.454598 -0.479857 75 6 0 5.843677 1.598877 -0.475225 76 1 0 6.351328 2.566522 -0.523242 77 6 0 4.440966 1.545859 -0.436973 78 1 0 3.879657 2.486873 -0.449779 79 16 0 -3.741247 0.375137 -1.825928 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0856202 0.0717742 0.0619557 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7397.9306780889 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186922 LenP2D= 358672. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 108 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.42D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.000587 0.000702 0.002929 Ang= -0.35 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73329408. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1407. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3367 1145. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1407. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3544 1110. Error on total polarization charges = 0.02443 SCF Done: E(RMN15L) = -4904.31076542 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186922 LenP2D= 358672. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000351220 -0.000198381 -0.000439757 2 16 0.000025881 0.000476108 0.000045049 3 16 0.000116714 0.000118676 -0.000127939 4 16 0.000076795 -0.000088945 -0.000000812 5 16 0.000104870 0.000126294 0.000089949 6 7 -0.000066383 -0.000010865 -0.000002232 7 7 -0.000126583 -0.000048235 -0.000040090 8 7 0.000111692 -0.000029414 0.000159878 9 7 0.000139318 -0.000035074 0.000082497 10 7 -0.000167826 0.000082269 -0.000024983 11 7 0.000056139 0.000071819 0.000053358 12 5 0.000089914 0.000053391 -0.000065558 13 6 0.000161346 -0.000011396 0.000075014 14 6 -0.000121592 -0.000069530 -0.000019056 15 1 -0.000020991 0.000042220 -0.000028589 16 6 0.000114672 -0.000023576 0.000109882 17 1 0.000026485 0.000050294 0.000032732 18 6 0.000040441 0.000038279 0.000094421 19 6 0.000116491 -0.000077723 0.000004316 20 1 0.000021487 0.000025224 -0.000033864 21 1 -0.000033954 -0.000076657 -0.000012791 22 1 -0.000081874 0.000016553 -0.000012139 23 6 -0.000058403 0.000050958 -0.000029107 24 1 0.000032326 -0.000011703 -0.000039066 25 1 -0.000021029 -0.000004160 0.000005384 26 1 0.000012065 -0.000026805 -0.000019568 27 6 0.000007436 0.000121443 -0.000003422 28 1 -0.000007015 -0.000011104 -0.000009568 29 1 0.000010236 -0.000003448 -0.000004936 30 1 0.000027065 -0.000049292 -0.000032532 31 6 0.000011149 -0.000005221 -0.000148211 32 6 -0.000100484 0.000007748 0.000014252 33 1 0.000038290 -0.000000101 -0.000017525 34 6 -0.000116011 -0.000015558 -0.000050041 35 1 0.000039428 0.000044008 -0.000037405 36 6 0.000042075 0.000023412 0.000065226 37 6 -0.000081215 0.000091541 0.000079150 38 1 0.000007997 0.000012666 -0.000015280 39 1 0.000049489 -0.000040649 -0.000038097 40 1 0.000056105 -0.000023925 0.000062778 41 6 -0.000007827 -0.000142679 0.000016803 42 1 -0.000006047 -0.000011534 -0.000013010 43 1 0.000027886 0.000030598 0.000021827 44 1 -0.000000858 0.000063797 -0.000002756 45 6 0.000036600 -0.000086466 0.000016116 46 1 0.000000327 0.000011934 -0.000024336 47 1 -0.000071436 -0.000019115 0.000070808 48 1 0.000008980 0.000007997 -0.000015477 49 6 0.000075416 -0.000129226 -0.000042824 50 1 -0.000035201 0.000030617 0.000073286 51 6 0.000063220 0.000062856 0.000120335 52 1 0.000033257 -0.000022667 -0.000047942 53 6 -0.000104209 -0.000025654 0.000066183 54 1 0.000052839 0.000027679 -0.000068104 55 6 -0.000021094 -0.000033690 -0.000040241 56 6 -0.000071616 -0.000010320 0.000015557 57 1 0.000005773 0.000008462 0.000013637 58 1 0.000030816 0.000050379 -0.000046428 59 1 0.000017876 -0.000023803 -0.000002952 60 6 -0.000010786 0.000016140 -0.000026257 61 1 0.000001182 -0.000006910 0.000011760 62 1 -0.000000938 -0.000002345 0.000018866 63 1 0.000022557 -0.000001700 0.000006676 64 6 -0.000064485 -0.000050705 -0.000081653 65 1 0.000031355 0.000020640 0.000015100 66 1 -0.000033297 -0.000005411 0.000049196 67 1 0.000026198 -0.000018056 0.000033338 68 6 0.000046454 -0.000033237 0.000024677 69 6 -0.000020033 0.000035784 -0.000026679 70 1 -0.000007277 0.000016817 0.000004577 71 6 -0.000022080 0.000013476 -0.000040124 72 1 0.000023854 0.000010519 0.000015093 73 6 -0.000011356 -0.000036123 0.000022115 74 1 0.000014602 0.000016212 -0.000001843 75 6 -0.000014595 -0.000025405 0.000023148 76 1 -0.000000470 0.000010775 -0.000018617 77 6 0.000027782 0.000021289 0.000001400 78 1 -0.000024771 -0.000014728 -0.000015383 79 16 -0.000199924 -0.000347335 0.000152809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476108 RMS 0.000078508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000959044 RMS 0.000081701 Search for a local minimum. Step number 48 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= -2.28D-05 DEPred=-2.57D-05 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 6.42D-02 DXNew= 8.7382D-01 1.9265D-01 Trust test= 8.87D-01 RLast= 6.42D-02 DXMaxT set to 5.20D-01 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 ITU= 1 1 1 1 -1 1 1 0 1 -1 1 0 -1 1 -1 0 0 0 -1 1 ITU= -1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00273 0.00311 0.00323 0.00343 0.00407 Eigenvalues --- 0.00415 0.00441 0.00486 0.00547 0.00577 Eigenvalues --- 0.00700 0.00875 0.00944 0.01042 0.01245 Eigenvalues --- 0.01297 0.01408 0.01512 0.01542 0.01719 Eigenvalues --- 0.01804 0.01949 0.02018 0.02110 0.02156 Eigenvalues --- 0.02219 0.02246 0.02263 0.02283 0.02322 Eigenvalues --- 0.02326 0.02360 0.02477 0.02501 0.02514 Eigenvalues --- 0.02531 0.02583 0.02594 0.02610 0.02646 Eigenvalues --- 0.02752 0.03380 0.03756 0.04115 0.04371 Eigenvalues --- 0.04644 0.04880 0.05102 0.05327 0.05368 Eigenvalues --- 0.05431 0.05467 0.05491 0.05509 0.05560 Eigenvalues --- 0.05567 0.05586 0.05610 0.05630 0.05672 Eigenvalues --- 0.05738 0.05770 0.05791 0.05809 0.05855 Eigenvalues --- 0.05859 0.05889 0.05911 0.05941 0.06055 Eigenvalues --- 0.06151 0.06275 0.06494 0.06574 0.07456 Eigenvalues --- 0.07661 0.08788 0.09954 0.11015 0.11838 Eigenvalues --- 0.12800 0.14383 0.15082 0.15206 0.15489 Eigenvalues --- 0.15514 0.15704 0.15767 0.15850 0.15879 Eigenvalues --- 0.15958 0.15964 0.15976 0.15990 0.15994 Eigenvalues --- 0.15994 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16007 0.16009 Eigenvalues --- 0.16010 0.16019 0.16021 0.16025 0.16038 Eigenvalues --- 0.16052 0.16064 0.16068 0.16096 0.16150 Eigenvalues --- 0.16195 0.16317 0.16372 0.16509 0.16648 Eigenvalues --- 0.16926 0.17191 0.17771 0.18064 0.18886 Eigenvalues --- 0.20739 0.20910 0.21771 0.22009 0.22032 Eigenvalues --- 0.22768 0.22936 0.23152 0.23373 0.23496 Eigenvalues --- 0.23687 0.23861 0.24277 0.24644 0.25026 Eigenvalues --- 0.25271 0.26132 0.26382 0.27507 0.28054 Eigenvalues --- 0.29125 0.29204 0.29258 0.29369 0.29672 Eigenvalues --- 0.29958 0.30062 0.30220 0.30338 0.30596 Eigenvalues --- 0.31155 0.32476 0.32988 0.33460 0.34047 Eigenvalues --- 0.35193 0.38244 0.40810 0.41423 0.42209 Eigenvalues --- 0.42828 0.44325 0.44431 0.46628 0.46788 Eigenvalues --- 0.47369 0.48007 0.48334 0.48666 0.49329 Eigenvalues --- 0.49794 0.50798 0.50989 0.51107 0.51155 Eigenvalues --- 0.51274 0.51305 0.51311 0.51327 0.51341 Eigenvalues --- 0.51350 0.51356 0.51367 0.51383 0.51387 Eigenvalues --- 0.51395 0.51412 0.51440 0.51455 0.51465 Eigenvalues --- 0.51472 0.51496 0.51515 0.51541 0.51645 Eigenvalues --- 0.51677 0.51807 0.52019 0.53590 0.54110 Eigenvalues --- 0.55614 0.56146 0.56558 0.57333 0.57605 Eigenvalues --- 0.57626 0.57634 0.57651 0.57671 0.57695 Eigenvalues --- 0.57716 0.57730 0.57747 0.57815 0.57894 Eigenvalues --- 0.58639 0.69203 0.89053 0.97769 1.16908 Eigenvalues --- 9.55333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 RFO step: Lambda=-9.48206732D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98411 0.19455 -0.17295 -0.00571 Iteration 1 RMS(Cart)= 0.00323583 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27529 -0.00024 -0.00096 -0.00112 -0.00208 4.27321 R2 4.24819 -0.00028 0.00123 -0.00111 0.00012 4.24830 R3 3.61381 -0.00006 -0.00012 0.00011 -0.00001 3.61379 R4 3.57686 0.00017 -0.00022 0.00065 0.00044 3.57730 R5 3.85990 0.00042 -0.00050 0.00175 0.00124 3.86114 R6 3.83483 -0.00011 0.00011 -0.00020 -0.00009 3.83473 R7 3.88647 -0.00005 -0.00030 0.00019 -0.00011 3.88636 R8 2.95109 0.00000 -0.00001 -0.00007 -0.00007 2.95102 R9 2.58871 -0.00009 -0.00009 0.00001 -0.00008 2.58863 R10 2.62792 0.00001 0.00005 -0.00003 0.00002 2.62794 R11 2.58310 -0.00007 0.00005 0.00008 0.00013 2.58323 R12 2.63961 -0.00001 0.00003 0.00004 0.00007 2.63968 R13 2.83513 -0.00010 -0.00006 -0.00020 -0.00026 2.83488 R14 2.94969 0.00011 -0.00002 0.00062 0.00059 2.95028 R15 2.57728 0.00000 -0.00007 0.00006 -0.00002 2.57726 R16 2.62687 -0.00009 -0.00000 -0.00014 -0.00014 2.62674 R17 2.57309 0.00022 0.00009 0.00037 0.00046 2.57355 R18 2.63825 0.00000 0.00002 0.00006 0.00008 2.63833 R19 2.82374 0.00018 0.00008 0.00018 0.00025 2.82400 R20 2.99447 -0.00004 -0.00013 -0.00005 -0.00018 2.99429 R21 2.52409 -0.00004 0.00002 -0.00002 -0.00000 2.52409 R22 2.61274 -0.00005 -0.00006 -0.00005 -0.00011 2.61263 R23 2.53895 -0.00001 0.00002 0.00002 0.00004 2.53899 R24 2.62067 -0.00001 0.00001 -0.00001 0.00000 2.62067 R25 2.83138 0.00007 -0.00001 0.00015 0.00014 2.83152 R26 3.06537 0.00002 -0.00002 0.00010 0.00007 3.06545 R27 2.05127 0.00004 -0.00007 0.00010 0.00003 2.05130 R28 2.56538 0.00001 -0.00001 -0.00009 -0.00010 2.56528 R29 2.04870 0.00005 -0.00006 0.00008 0.00002 2.04872 R30 2.89482 0.00010 -0.00010 0.00019 0.00009 2.89491 R31 2.90313 0.00004 0.00004 0.00013 0.00017 2.90330 R32 2.91875 0.00001 -0.00005 0.00005 -0.00000 2.91875 R33 2.08140 -0.00004 0.00000 -0.00004 -0.00004 2.08136 R34 2.07578 0.00007 -0.00003 0.00015 0.00012 2.07590 R35 2.08367 -0.00008 0.00000 -0.00020 -0.00020 2.08347 R36 2.08211 -0.00004 -0.00005 -0.00008 -0.00012 2.08199 R37 2.08424 -0.00000 -0.00005 0.00005 0.00001 2.08425 R38 2.07703 0.00002 0.00001 -0.00000 0.00000 2.07703 R39 2.08028 -0.00000 -0.00003 0.00005 0.00002 2.08030 R40 2.08236 0.00001 -0.00004 0.00005 0.00001 2.08237 R41 2.07940 -0.00005 0.00001 -0.00014 -0.00013 2.07926 R42 2.05180 0.00003 -0.00008 0.00009 0.00002 2.05181 R43 2.56935 0.00000 0.00001 -0.00005 -0.00005 2.56930 R44 2.04930 0.00001 -0.00009 0.00007 -0.00002 2.04928 R45 2.89686 0.00000 -0.00007 0.00005 -0.00002 2.89684 R46 2.90620 0.00003 0.00005 0.00005 0.00010 2.90629 R47 2.91192 0.00002 0.00004 0.00007 0.00011 2.91203 R48 2.08217 -0.00002 -0.00001 -0.00002 -0.00004 2.08214 R49 2.07948 -0.00006 -0.00005 -0.00022 -0.00026 2.07921 R50 2.07798 -0.00008 -0.00009 -0.00007 -0.00016 2.07782 R51 2.08199 0.00000 -0.00003 0.00003 -0.00000 2.08199 R52 2.08050 -0.00004 -0.00002 -0.00004 -0.00006 2.08044 R53 2.08345 0.00000 -0.00002 0.00004 0.00003 2.08347 R54 2.08055 -0.00002 0.00001 -0.00001 -0.00001 2.08054 R55 2.08015 -0.00009 -0.00009 -0.00013 -0.00021 2.07994 R56 2.08294 -0.00000 0.00001 -0.00001 -0.00000 2.08294 R57 2.05096 0.00008 -0.00010 0.00017 0.00008 2.05104 R58 2.05427 0.00004 -0.00006 0.00011 0.00004 2.05431 R59 2.58007 0.00003 -0.00003 0.00001 -0.00003 2.58005 R60 2.04924 0.00005 -0.00008 0.00013 0.00005 2.04929 R61 2.89298 0.00001 -0.00001 0.00004 0.00003 2.89301 R62 2.90363 -0.00001 0.00001 -0.00000 0.00001 2.90364 R63 2.90553 0.00006 0.00000 0.00016 0.00016 2.90569 R64 2.07809 -0.00001 -0.00002 0.00002 -0.00001 2.07809 R65 2.08273 -0.00007 -0.00001 -0.00011 -0.00012 2.08261 R66 2.08296 -0.00002 -0.00004 -0.00002 -0.00006 2.08290 R67 2.07989 -0.00001 -0.00004 0.00001 -0.00003 2.07986 R68 2.08121 0.00000 -0.00004 0.00002 -0.00002 2.08118 R69 2.08114 0.00001 -0.00002 0.00003 0.00000 2.08115 R70 2.08054 -0.00004 -0.00001 -0.00002 -0.00003 2.08051 R71 2.08208 -0.00005 -0.00005 -0.00003 -0.00009 2.08199 R72 2.08220 0.00004 -0.00007 0.00001 -0.00006 2.08215 R73 2.67084 -0.00001 -0.00001 -0.00001 -0.00001 2.67082 R74 2.65908 0.00001 -0.00002 0.00004 0.00002 2.65910 R75 2.07512 -0.00000 -0.00007 0.00005 -0.00002 2.07510 R76 2.64170 0.00001 -0.00002 0.00002 0.00000 2.64170 R77 2.06690 0.00003 -0.00008 0.00008 0.00000 2.06691 R78 2.65215 -0.00003 -0.00001 -0.00002 -0.00003 2.65212 R79 2.06633 0.00002 -0.00007 0.00007 0.00000 2.06633 R80 2.64308 -0.00001 -0.00000 -0.00002 -0.00002 2.64306 R81 2.06694 0.00002 -0.00007 0.00007 -0.00000 2.06694 R82 2.65362 -0.00002 0.00000 -0.00002 -0.00001 2.65360 R83 2.07073 0.00003 -0.00006 0.00006 -0.00000 2.07072 A1 1.69280 -0.00020 -0.00074 0.00107 0.00035 1.69314 A2 2.66844 0.00016 0.00020 0.00146 0.00164 2.67008 A3 1.52204 0.00020 0.00086 0.00048 0.00133 1.52337 A4 1.51177 0.00011 -0.00097 -0.00099 -0.00195 1.50982 A5 1.52605 -0.00008 0.00013 -0.00035 -0.00023 1.52582 A6 2.04323 -0.00036 -0.00108 -0.00024 -0.00131 2.04192 A7 1.81278 -0.00019 -0.00004 -0.00069 -0.00073 1.81205 A8 1.95044 -0.00096 -0.00023 -0.00056 -0.00080 1.94964 A9 2.15703 -0.00003 -0.00024 -0.00017 -0.00042 2.15662 A10 2.19492 0.00005 0.00030 0.00008 0.00038 2.19530 A11 1.91651 -0.00002 -0.00002 0.00003 0.00001 1.91652 A12 1.91440 0.00001 -0.00007 0.00004 -0.00003 1.91437 A13 2.24868 -0.00001 0.00006 0.00021 0.00028 2.24896 A14 2.10809 -0.00000 -0.00006 -0.00023 -0.00030 2.10779 A15 2.13148 -0.00001 -0.00007 -0.00005 -0.00013 2.13135 A16 2.23487 0.00001 0.00003 0.00008 0.00010 2.23498 A17 1.91637 0.00000 0.00001 -0.00000 0.00001 1.91638 A18 1.91437 -0.00012 -0.00007 -0.00025 -0.00032 1.91405 A19 2.24223 0.00003 -0.00015 0.00016 0.00001 2.24224 A20 2.12648 0.00009 0.00021 0.00007 0.00028 2.12676 A21 2.24561 0.00003 -0.00014 0.00048 0.00034 2.24595 A22 2.15893 -0.00007 0.00014 -0.00055 -0.00041 2.15852 A23 1.87865 0.00004 0.00000 0.00007 0.00007 1.87872 A24 1.88322 -0.00002 -0.00001 -0.00003 -0.00004 1.88318 A25 2.22958 0.00004 0.00001 0.00020 0.00022 2.22980 A26 2.16952 -0.00001 0.00001 -0.00019 -0.00018 2.16933 A27 1.87327 -0.00005 0.00006 -0.00029 -0.00023 1.87304 A28 1.91077 -0.00003 0.00028 -0.00026 0.00001 1.91078 A29 1.93109 0.00002 0.00008 0.00025 0.00033 1.93142 A30 1.86514 0.00001 -0.00059 0.00020 -0.00040 1.86475 A31 1.94785 0.00003 0.00003 0.00027 0.00030 1.94815 A32 1.93351 0.00000 0.00013 -0.00018 -0.00005 1.93346 A33 1.96801 -0.00000 0.00017 -0.00043 -0.00026 1.96775 A34 2.43378 -0.00006 -0.00039 0.00034 -0.00005 2.43373 A35 1.84813 0.00004 0.00009 -0.00007 0.00001 1.84814 A36 2.13081 0.00001 -0.00005 0.00010 0.00004 2.13086 A37 1.87333 0.00001 -0.00001 0.00004 0.00003 1.87336 A38 2.27889 -0.00002 0.00006 -0.00015 -0.00009 2.27881 A39 1.87038 -0.00004 0.00005 -0.00001 0.00003 1.87041 A40 2.13111 0.00005 -0.00012 0.00025 0.00013 2.13124 A41 2.28152 -0.00001 0.00008 -0.00022 -0.00014 2.28138 A42 1.93129 0.00001 0.00015 -0.00014 0.00001 1.93131 A43 1.91264 -0.00001 -0.00005 -0.00018 -0.00023 1.91241 A44 1.88247 -0.00005 -0.00010 -0.00014 -0.00024 1.88222 A45 1.95091 -0.00002 -0.00024 0.00017 -0.00006 1.95085 A46 1.87532 0.00003 0.00012 0.00012 0.00023 1.87555 A47 1.90953 0.00004 0.00012 0.00018 0.00030 1.90982 A48 1.88031 -0.00003 -0.00000 -0.00014 -0.00014 1.88016 A49 1.96915 0.00007 -0.00010 0.00046 0.00036 1.96951 A50 1.91639 -0.00002 0.00002 -0.00039 -0.00036 1.91603 A51 1.89938 -0.00002 0.00002 -0.00004 -0.00002 1.89936 A52 1.89357 0.00001 0.00001 -0.00006 -0.00005 1.89352 A53 1.90352 -0.00002 0.00005 0.00016 0.00021 1.90373 A54 1.90284 -0.00003 0.00008 -0.00030 -0.00022 1.90262 A55 1.92704 0.00005 0.00010 0.00024 0.00034 1.92738 A56 1.93835 -0.00004 -0.00014 -0.00021 -0.00034 1.93801 A57 1.88619 0.00000 0.00000 0.00014 0.00014 1.88633 A58 1.90372 0.00002 0.00004 -0.00002 0.00002 1.90373 A59 1.90482 0.00000 -0.00007 0.00015 0.00008 1.90490 A60 1.89156 -0.00001 0.00014 -0.00020 -0.00006 1.89150 A61 1.93027 -0.00000 -0.00009 -0.00005 -0.00014 1.93012 A62 1.96197 -0.00002 -0.00004 0.00003 -0.00001 1.96195 A63 1.89644 0.00001 0.00000 0.00003 0.00003 1.89647 A64 1.87921 0.00003 0.00006 0.00013 0.00019 1.87940 A65 1.90267 0.00000 -0.00006 0.00006 0.00000 1.90267 A66 2.04142 -0.00008 0.00012 -0.00043 -0.00031 2.04111 A67 2.37436 0.00007 -0.00014 0.00074 0.00060 2.37495 A68 1.85367 0.00002 0.00002 0.00003 0.00005 1.85372 A69 2.13207 0.00001 -0.00005 0.00012 0.00007 2.13214 A70 1.87111 0.00003 -0.00001 0.00005 0.00004 1.87115 A71 2.27983 -0.00004 0.00006 -0.00016 -0.00010 2.27973 A72 1.86792 0.00006 0.00002 0.00014 0.00016 1.86808 A73 2.13283 0.00004 0.00009 0.00028 0.00036 2.13319 A74 2.28235 -0.00010 -0.00011 -0.00042 -0.00053 2.28182 A75 1.94065 -0.00003 -0.00014 -0.00004 -0.00018 1.94047 A76 1.89506 -0.00002 0.00001 -0.00024 -0.00023 1.89484 A77 1.88659 0.00009 0.00045 0.00033 0.00078 1.88737 A78 1.92241 0.00008 -0.00013 0.00041 0.00028 1.92269 A79 1.89244 -0.00009 -0.00030 -0.00040 -0.00070 1.89174 A80 1.92655 -0.00003 0.00012 -0.00006 0.00006 1.92661 A81 1.87654 -0.00001 0.00002 -0.00011 -0.00009 1.87645 A82 1.93675 -0.00005 -0.00003 -0.00052 -0.00056 1.93619 A83 1.95974 0.00003 -0.00002 0.00028 0.00026 1.95999 A84 1.89282 0.00002 -0.00000 0.00008 0.00008 1.89290 A85 1.89111 -0.00001 0.00012 -0.00008 0.00005 1.89116 A86 1.90504 0.00003 -0.00008 0.00035 0.00027 1.90531 A87 1.90531 0.00005 0.00003 0.00054 0.00057 1.90587 A88 1.92306 -0.00003 -0.00013 -0.00035 -0.00048 1.92258 A89 1.93794 -0.00008 0.00012 -0.00064 -0.00052 1.93741 A90 1.90284 0.00001 -0.00002 0.00025 0.00023 1.90307 A91 1.88874 0.00003 -0.00003 0.00037 0.00035 1.88909 A92 1.90532 0.00003 0.00004 -0.00015 -0.00011 1.90521 A93 1.89853 -0.00003 0.00001 -0.00028 -0.00028 1.89825 A94 1.95848 0.00006 0.00016 0.00036 0.00052 1.95899 A95 1.92734 -0.00001 -0.00008 -0.00003 -0.00011 1.92723 A96 1.88161 -0.00002 -0.00002 -0.00015 -0.00016 1.88145 A97 1.89613 0.00002 -0.00009 0.00011 0.00003 1.89616 A98 1.90028 -0.00002 0.00001 -0.00002 -0.00001 1.90027 A99 1.91549 0.00000 -0.00001 -0.00003 -0.00004 1.91544 A100 2.17363 -0.00003 0.00006 -0.00012 -0.00006 2.17357 A101 2.19356 0.00003 -0.00005 0.00017 0.00012 2.19368 A102 2.11334 0.00007 -0.00004 0.00034 0.00030 2.11364 A103 1.88361 -0.00004 0.00003 -0.00007 -0.00004 1.88357 A104 2.28622 -0.00003 0.00001 -0.00027 -0.00027 2.28596 A105 1.86378 0.00002 -0.00001 0.00006 0.00005 1.86383 A106 2.12734 0.00004 -0.00001 0.00022 0.00021 2.12755 A107 2.29203 -0.00005 0.00001 -0.00027 -0.00026 2.29178 A108 1.90841 0.00000 0.00009 -0.00030 -0.00021 1.90820 A109 1.88422 -0.00002 -0.00004 -0.00006 -0.00010 1.88412 A110 1.88309 0.00002 -0.00003 0.00022 0.00019 1.88328 A111 1.92559 -0.00001 0.00008 -0.00017 -0.00008 1.92551 A112 1.92436 -0.00001 -0.00008 0.00014 0.00006 1.92442 A113 1.93705 0.00002 -0.00002 0.00015 0.00013 1.93718 A114 1.88370 0.00003 -0.00004 0.00028 0.00024 1.88394 A115 1.94253 -0.00001 -0.00005 -0.00006 -0.00011 1.94242 A116 1.94622 -0.00003 0.00007 -0.00034 -0.00028 1.94595 A117 1.89265 0.00001 0.00005 0.00008 0.00013 1.89278 A118 1.88764 0.00001 -0.00007 0.00020 0.00014 1.88778 A119 1.90936 0.00000 0.00003 -0.00013 -0.00010 1.90926 A120 1.89873 -0.00001 0.00010 -0.00013 -0.00003 1.89870 A121 1.93264 -0.00002 0.00002 -0.00017 -0.00015 1.93249 A122 1.94431 -0.00001 -0.00014 0.00009 -0.00005 1.94425 A123 1.89820 0.00002 0.00001 0.00008 0.00009 1.89829 A124 1.88665 0.00002 0.00007 0.00007 0.00014 1.88679 A125 1.90222 0.00001 -0.00005 0.00007 0.00002 1.90223 A126 1.89770 -0.00002 -0.00001 0.00000 -0.00001 1.89769 A127 1.94098 0.00004 0.00011 -0.00005 0.00007 1.94105 A128 1.92639 -0.00001 0.00002 -0.00009 -0.00007 1.92632 A129 1.88681 0.00000 -0.00005 0.00020 0.00014 1.88695 A130 1.90731 0.00002 -0.00008 0.00024 0.00016 1.90747 A131 1.90398 -0.00002 0.00001 -0.00030 -0.00029 1.90369 A132 2.06799 0.00011 0.00002 0.00025 0.00027 2.06826 A133 2.16899 -0.00010 -0.00002 -0.00019 -0.00021 2.16878 A134 2.04439 -0.00002 0.00003 -0.00008 -0.00005 2.04435 A135 2.07315 0.00001 0.00001 -0.00000 0.00001 2.07316 A136 2.12748 0.00000 -0.00002 0.00002 0.00000 2.12748 A137 2.08255 -0.00001 0.00001 -0.00002 -0.00002 2.08254 A138 2.09720 0.00001 -0.00001 0.00002 0.00001 2.09721 A139 2.09053 0.00000 0.00000 0.00002 0.00002 2.09056 A140 2.09545 -0.00001 0.00001 -0.00004 -0.00004 2.09542 A141 2.09778 -0.00000 -0.00000 -0.00001 -0.00001 2.09777 A142 2.08646 0.00000 0.00001 -0.00002 -0.00001 2.08645 A143 2.09894 0.00000 -0.00001 0.00003 0.00002 2.09896 A144 2.09505 -0.00000 -0.00000 0.00001 0.00001 2.09506 A145 2.09579 -0.00000 -0.00000 -0.00001 -0.00001 2.09577 A146 2.09234 0.00000 0.00001 0.00000 0.00001 2.09235 A147 2.12165 0.00001 -0.00002 0.00006 0.00004 2.12169 A148 2.09127 -0.00002 -0.00001 -0.00002 -0.00004 2.09123 A149 2.07025 0.00000 0.00003 -0.00004 -0.00000 2.07025 A150 3.21484 -0.00000 0.00012 0.00155 0.00167 3.21651 A151 3.05607 0.00004 -0.00162 -0.00006 -0.00167 3.05440 D1 -1.15472 -0.00002 -0.00217 0.00042 -0.00175 -1.15647 D2 -2.83482 0.00008 0.00134 0.00001 0.00135 -2.83346 D3 2.07240 -0.00006 -0.00056 0.00048 -0.00008 2.07231 D4 0.26640 -0.00042 0.00225 -0.00052 0.00171 0.26811 D5 2.93701 -0.00026 0.00217 0.00092 0.00311 2.94012 D6 -0.27927 -0.00002 -0.00211 0.00167 -0.00044 -0.27972 D7 2.53498 -0.00011 -0.00272 0.00084 -0.00189 2.53309 D8 -2.00276 0.00016 0.00134 0.00090 0.00225 -2.00051 D9 0.81149 0.00008 0.00073 0.00007 0.00081 0.81230 D10 1.09575 0.00018 -0.00004 0.00140 0.00136 1.09711 D11 -2.37318 0.00010 -0.00065 0.00057 -0.00008 -2.37326 D12 1.70728 0.00001 0.00056 0.00123 0.00179 1.70907 D13 -1.22770 -0.00003 0.00061 -0.00131 -0.00069 -1.22840 D14 -0.97033 -0.00013 0.00057 -0.00023 0.00033 -0.96999 D15 2.37788 -0.00017 0.00062 -0.00277 -0.00215 2.37573 D16 0.93310 -0.00064 -0.00131 0.00039 -0.00092 0.93217 D17 -0.55583 -0.00005 -0.00009 0.00018 0.00010 -0.55573 D18 1.46249 -0.00007 -0.00061 0.00012 -0.00049 1.46200 D19 -2.68488 -0.00008 -0.00022 -0.00011 -0.00033 -2.68521 D20 2.38325 -0.00004 0.00016 -0.00028 -0.00012 2.38313 D21 -1.88162 -0.00006 -0.00036 -0.00034 -0.00070 -1.88232 D22 0.25420 -0.00006 0.00003 -0.00058 -0.00054 0.25365 D23 -0.44891 -0.00009 -0.00007 -0.00125 -0.00131 -0.45023 D24 2.91178 -0.00001 0.00044 -0.00080 -0.00036 2.91142 D25 2.86704 -0.00010 -0.00032 -0.00086 -0.00118 2.86586 D26 -0.05545 -0.00003 0.00019 -0.00041 -0.00022 -0.05567 D27 0.19251 0.00002 0.00008 0.00082 0.00090 0.19341 D28 -2.93262 0.00006 0.00002 0.00173 0.00175 -2.93088 D29 -3.12813 0.00002 0.00028 0.00039 0.00066 -3.12746 D30 0.02993 0.00007 0.00021 0.00129 0.00151 0.03144 D31 -2.76795 0.00007 0.00005 0.00023 0.00028 -2.76767 D32 0.06027 -0.00002 -0.00051 -0.00061 -0.00113 0.05914 D33 0.54125 0.00008 0.00059 0.00008 0.00067 0.54192 D34 -2.91372 0.00000 0.00003 -0.00077 -0.00074 -2.91446 D35 -0.04304 0.00007 0.00066 0.00142 0.00208 -0.04097 D36 3.11664 0.00003 0.00033 0.00071 0.00104 3.11768 D37 2.94672 0.00005 0.00018 0.00160 0.00179 2.94850 D38 -0.17678 0.00001 -0.00014 0.00089 0.00075 -0.17604 D39 0.12768 0.00000 -0.00194 0.00145 -0.00049 0.12719 D40 -2.03148 0.00003 -0.00172 0.00146 -0.00026 -2.03174 D41 2.17434 0.00002 -0.00178 0.00143 -0.00035 2.17399 D42 -2.83004 0.00002 -0.00135 0.00126 -0.00009 -2.83013 D43 1.29398 0.00005 -0.00112 0.00126 0.00014 1.29412 D44 -0.78339 0.00004 -0.00119 0.00124 0.00005 -0.78334 D45 0.72322 0.00004 0.00060 0.00097 0.00158 0.72480 D46 -1.32514 0.00008 0.00055 0.00133 0.00188 -1.32326 D47 2.84179 0.00005 0.00076 0.00126 0.00202 2.84380 D48 -2.45454 0.00001 -0.00102 0.00185 0.00083 -2.45372 D49 1.78029 0.00006 -0.00107 0.00220 0.00113 1.78142 D50 -0.33598 0.00003 -0.00087 0.00213 0.00127 -0.33471 D51 0.16706 0.00006 -0.00078 -0.00077 -0.00155 0.16551 D52 -3.12338 0.00010 -0.00084 0.00116 0.00032 -3.12306 D53 -2.94427 0.00007 0.00058 -0.00151 -0.00092 -2.94519 D54 0.04848 0.00011 0.00052 0.00042 0.00095 0.04943 D55 0.01791 -0.00002 0.00132 -0.00116 0.00016 0.01807 D56 3.14127 -0.00005 0.00136 -0.00078 0.00059 -3.14133 D57 3.12695 -0.00003 -0.00014 -0.00038 -0.00052 3.12643 D58 -0.03287 -0.00007 -0.00010 0.00001 -0.00009 -0.03297 D59 2.90405 -0.00009 -0.00078 0.00161 0.00083 2.90488 D60 -0.04596 -0.00011 -0.00074 -0.00069 -0.00143 -0.04739 D61 -0.22184 -0.00010 -0.00030 0.00288 0.00258 -0.21926 D62 3.11134 -0.00012 -0.00026 0.00058 0.00031 3.11165 D63 0.02645 0.00008 0.00069 0.00071 0.00140 0.02785 D64 -3.12792 0.00003 0.00030 0.00066 0.00096 -3.12696 D65 -3.12962 0.00008 0.00024 -0.00046 -0.00021 -3.12983 D66 -0.00081 0.00004 -0.00015 -0.00050 -0.00065 -0.00146 D67 -0.16237 -0.00007 -0.00089 -0.00389 -0.00478 -0.16715 D68 1.95530 -0.00000 -0.00113 -0.00356 -0.00469 1.95061 D69 -2.23766 -0.00000 -0.00072 -0.00358 -0.00430 -2.24196 D70 2.99662 -0.00008 -0.00035 -0.00248 -0.00283 2.99379 D71 -1.16889 -0.00001 -0.00060 -0.00215 -0.00275 -1.17164 D72 0.92134 -0.00001 -0.00019 -0.00217 -0.00236 0.91898 D73 0.15187 -0.00001 0.00137 -0.00065 0.00073 0.15260 D74 2.17536 -0.00007 0.00127 -0.00101 0.00025 2.17561 D75 -1.98250 -0.00002 0.00101 -0.00067 0.00034 -1.98215 D76 -2.99338 0.00001 0.00027 0.00043 0.00071 -2.99267 D77 -0.96989 -0.00005 0.00017 0.00007 0.00023 -0.96965 D78 1.15544 0.00000 -0.00009 0.00042 0.00032 1.15576 D79 3.13061 0.00002 -0.00097 -0.00000 -0.00098 3.12963 D80 -0.04358 0.00001 -0.00114 0.00054 -0.00059 -0.04417 D81 -0.00779 0.00000 -0.00001 -0.00095 -0.00096 -0.00875 D82 3.10121 -0.00001 -0.00017 -0.00040 -0.00057 3.10063 D83 0.00327 -0.00003 0.00104 -0.00046 0.00058 0.00385 D84 -3.13331 -0.00002 0.00085 0.00025 0.00110 -3.13221 D85 -3.14132 -0.00000 0.00014 0.00043 0.00056 -3.14076 D86 0.00529 -0.00000 -0.00005 0.00114 0.00108 0.00637 D87 0.00726 -0.00000 0.00007 0.00040 0.00047 0.00773 D88 -3.10128 0.00001 0.00023 -0.00015 0.00008 -3.10120 D89 3.10535 -0.00000 0.00028 -0.00010 0.00019 3.10553 D90 -0.00319 0.00001 0.00045 -0.00065 -0.00020 -0.00339 D91 -0.00380 -0.00000 -0.00010 0.00032 0.00022 -0.00358 D92 3.12980 0.00002 -0.00021 0.00063 0.00042 3.13022 D93 -3.10374 0.00000 -0.00031 0.00078 0.00047 -3.10327 D94 0.02985 0.00003 -0.00041 0.00109 0.00068 0.03053 D95 0.02838 0.00004 -0.00069 0.00379 0.00310 0.03149 D96 2.12372 0.00002 -0.00056 0.00339 0.00283 2.12655 D97 -2.06481 0.00005 -0.00063 0.00366 0.00304 -2.06177 D98 3.11985 0.00004 -0.00044 0.00323 0.00279 3.12263 D99 -1.06800 0.00002 -0.00032 0.00283 0.00251 -1.06549 D100 1.02666 0.00005 -0.00038 0.00310 0.00272 1.02938 D101 1.14343 -0.00003 0.00088 -0.00245 -0.00156 1.14187 D102 -1.93154 -0.00002 0.00037 -0.00204 -0.00167 -1.93321 D103 -0.94124 -0.00001 0.00073 -0.00243 -0.00170 -0.94294 D104 2.26698 0.00000 0.00022 -0.00203 -0.00180 2.26517 D105 -3.01729 -0.00005 0.00137 -0.00273 -0.00136 -3.01865 D106 0.19093 -0.00004 0.00086 -0.00233 -0.00147 0.18946 D107 0.00781 -0.00008 -0.00052 -0.00162 -0.00214 0.00567 D108 3.12918 -0.00004 -0.00016 -0.00082 -0.00097 3.12820 D109 -3.11543 -0.00003 -0.00059 -0.00061 -0.00120 -3.11663 D110 0.00594 0.00001 -0.00023 0.00019 -0.00003 0.00591 D111 3.11268 -0.00002 0.00055 -0.00206 -0.00151 3.11117 D112 -1.07361 -0.00002 0.00052 -0.00193 -0.00142 -1.07502 D113 1.05363 -0.00000 0.00053 -0.00170 -0.00116 1.05246 D114 -1.03353 -0.00004 0.00044 -0.00228 -0.00184 -1.03537 D115 1.06337 -0.00004 0.00040 -0.00215 -0.00174 1.06162 D116 -3.09258 -0.00003 0.00042 -0.00191 -0.00149 -3.09408 D117 1.06163 0.00002 0.00052 -0.00188 -0.00136 1.06027 D118 -3.12465 0.00002 0.00048 -0.00175 -0.00126 -3.12592 D119 -0.99742 0.00003 0.00050 -0.00151 -0.00101 -0.99843 D120 -3.04548 -0.00000 -0.00069 -0.00175 -0.00243 -3.04792 D121 -0.97585 0.00001 -0.00058 -0.00162 -0.00220 -0.97805 D122 1.13961 0.00002 -0.00070 -0.00140 -0.00210 1.13751 D123 1.09010 0.00000 -0.00069 -0.00155 -0.00224 1.08786 D124 -3.12345 0.00002 -0.00058 -0.00142 -0.00201 -3.12546 D125 -1.00799 0.00003 -0.00070 -0.00121 -0.00191 -1.00990 D126 -0.98489 -0.00005 -0.00076 -0.00192 -0.00269 -0.98758 D127 1.08475 -0.00003 -0.00066 -0.00179 -0.00245 1.08229 D128 -3.08298 -0.00002 -0.00077 -0.00158 -0.00235 -3.08533 D129 -3.00533 -0.00001 -0.00086 -0.00085 -0.00171 -3.00704 D130 -0.92819 -0.00001 -0.00083 -0.00096 -0.00179 -0.92998 D131 1.20296 -0.00002 -0.00100 -0.00090 -0.00189 1.20107 D132 -0.92276 -0.00001 -0.00067 -0.00103 -0.00170 -0.92446 D133 1.15438 -0.00001 -0.00064 -0.00114 -0.00178 1.15260 D134 -2.99766 -0.00002 -0.00081 -0.00108 -0.00189 -2.99954 D135 1.19850 0.00001 -0.00081 -0.00064 -0.00146 1.19704 D136 -3.00755 0.00001 -0.00078 -0.00076 -0.00154 -3.00908 D137 -0.87639 -0.00000 -0.00095 -0.00069 -0.00165 -0.87804 D138 0.00385 -0.00001 -0.00035 -0.00043 -0.00078 0.00307 D139 -3.12346 0.00004 0.00008 -0.00039 -0.00031 -3.12377 D140 3.12511 -0.00004 -0.00031 0.00000 -0.00030 3.12480 D141 -0.00221 0.00001 0.00013 0.00005 0.00017 -0.00203 D142 -3.07021 -0.00000 0.00073 -0.00031 0.00042 -3.06979 D143 -1.00289 -0.00001 0.00072 -0.00058 0.00014 -1.00275 D144 1.13445 0.00000 0.00058 -0.00031 0.00027 1.13472 D145 1.11138 -0.00001 0.00090 -0.00026 0.00064 1.11202 D146 -3.10448 -0.00002 0.00089 -0.00053 0.00036 -3.10412 D147 -0.96714 -0.00001 0.00075 -0.00026 0.00049 -0.96665 D148 -0.99844 0.00003 0.00102 -0.00018 0.00084 -0.99760 D149 1.06888 0.00002 0.00100 -0.00045 0.00056 1.06944 D150 -3.07696 0.00004 0.00087 -0.00018 0.00068 -3.07627 D151 3.12429 0.00002 0.00102 -0.00068 0.00035 3.12464 D152 -1.06975 0.00004 0.00093 -0.00024 0.00069 -1.06905 D153 1.04340 0.00000 0.00097 -0.00109 -0.00012 1.04328 D154 -1.03007 0.00003 0.00077 -0.00062 0.00016 -1.02991 D155 1.05908 0.00005 0.00068 -0.00018 0.00050 1.05958 D156 -3.11096 0.00000 0.00072 -0.00103 -0.00031 -3.11127 D157 1.05918 -0.00005 0.00040 -0.00090 -0.00050 1.05869 D158 -3.13485 -0.00003 0.00031 -0.00047 -0.00016 -3.13501 D159 -1.02171 -0.00007 0.00035 -0.00131 -0.00096 -1.02267 D160 3.09074 -0.00002 0.00064 -0.00157 -0.00094 3.08980 D161 -1.11214 -0.00003 0.00072 -0.00172 -0.00100 -1.11314 D162 1.01142 -0.00002 0.00079 -0.00152 -0.00073 1.01069 D163 0.98509 0.00002 0.00072 -0.00149 -0.00077 0.98432 D164 3.06541 0.00001 0.00080 -0.00163 -0.00084 3.06457 D165 -1.09422 0.00002 0.00087 -0.00143 -0.00056 -1.09479 D166 -1.12216 -0.00001 0.00099 -0.00169 -0.00071 -1.12287 D167 0.95815 -0.00002 0.00107 -0.00184 -0.00077 0.95738 D168 3.08171 -0.00001 0.00114 -0.00164 -0.00050 3.08121 D169 -0.00090 0.00000 0.00010 -0.00089 -0.00079 -0.00169 D170 -3.13345 -0.00003 0.00022 -0.00124 -0.00103 -3.13447 D171 -3.13680 0.00000 -0.00012 -0.00008 -0.00020 -3.13700 D172 0.01384 -0.00002 -0.00000 -0.00044 -0.00044 0.01340 D173 -3.13961 -0.00001 0.00040 -0.00026 0.00014 -3.13947 D174 -1.06476 0.00001 0.00041 -0.00003 0.00038 -1.06438 D175 1.07270 -0.00002 0.00047 -0.00049 -0.00002 1.07268 D176 1.07381 0.00001 0.00035 0.00009 0.00043 1.07424 D177 -3.13453 0.00003 0.00036 0.00032 0.00067 -3.13385 D178 -0.99707 0.00001 0.00041 -0.00014 0.00027 -0.99679 D179 -1.07196 -0.00000 0.00037 -0.00009 0.00028 -1.07168 D180 1.00289 0.00002 0.00038 0.00014 0.00052 1.00341 D181 3.14035 -0.00001 0.00044 -0.00031 0.00012 3.14047 D182 -3.13772 0.00001 -0.00022 0.00010 -0.00012 -3.13784 D183 -1.05256 0.00001 -0.00013 0.00001 -0.00012 -1.05268 D184 1.06746 0.00000 -0.00028 0.00004 -0.00024 1.06722 D185 -1.05323 -0.00000 -0.00009 -0.00039 -0.00048 -1.05371 D186 1.03193 -0.00000 -0.00001 -0.00048 -0.00048 1.03145 D187 -3.13124 -0.00001 -0.00015 -0.00045 -0.00060 -3.13184 D188 1.08511 -0.00001 -0.00015 -0.00022 -0.00037 1.08475 D189 -3.11291 -0.00001 -0.00006 -0.00031 -0.00037 -3.11328 D190 -0.99289 -0.00002 -0.00021 -0.00028 -0.00049 -0.99338 D191 3.11792 -0.00000 -0.00077 0.00043 -0.00034 3.11758 D192 -1.08971 0.00001 -0.00078 0.00065 -0.00013 -1.08984 D193 1.02600 -0.00000 -0.00068 0.00019 -0.00049 1.02551 D194 1.03483 -0.00000 -0.00081 0.00058 -0.00024 1.03459 D195 3.11038 0.00001 -0.00082 0.00079 -0.00002 3.11036 D196 -1.05709 -0.00001 -0.00072 0.00033 -0.00039 -1.05748 D197 -1.10423 -0.00000 -0.00085 0.00059 -0.00026 -1.10449 D198 0.97132 0.00001 -0.00085 0.00080 -0.00005 0.97127 D199 3.08704 -0.00000 -0.00076 0.00034 -0.00042 3.08662 D200 0.04537 -0.00000 -0.00018 -0.00018 -0.00036 0.04501 D201 -3.09130 0.00001 -0.00024 -0.00013 -0.00037 -3.09167 D202 3.12510 -0.00001 0.00029 -0.00056 -0.00027 3.12484 D203 -0.01156 -0.00001 0.00023 -0.00051 -0.00028 -0.01184 D204 3.08729 0.00000 0.00026 0.00008 0.00034 3.08763 D205 -0.04879 -0.00000 0.00019 0.00018 0.00037 -0.04843 D206 0.01149 0.00001 -0.00024 0.00047 0.00022 0.01172 D207 -3.12459 0.00001 -0.00032 0.00057 0.00025 -3.12434 D208 -3.14010 0.00000 -0.00006 0.00023 0.00016 -3.13993 D209 0.00382 0.00000 -0.00005 0.00020 0.00015 0.00397 D210 0.00645 0.00001 -0.00013 0.00028 0.00015 0.00660 D211 -3.13282 0.00001 -0.00012 0.00026 0.00014 -3.13268 D212 -3.14045 0.00000 -0.00000 -0.00011 -0.00011 -3.14057 D213 0.00439 0.00001 -0.00011 0.00016 0.00005 0.00444 D214 0.00346 -0.00000 0.00001 -0.00013 -0.00013 0.00334 D215 -3.13488 0.00000 -0.00010 0.00014 0.00003 -3.13484 D216 3.13476 -0.00000 0.00013 -0.00026 -0.00013 3.13463 D217 -0.00443 -0.00001 0.00010 -0.00020 -0.00010 -0.00453 D218 -0.00358 0.00000 0.00002 0.00001 0.00003 -0.00355 D219 3.14042 -0.00000 -0.00001 0.00007 0.00006 3.14048 D220 -0.00376 -0.00000 0.00009 -0.00013 -0.00004 -0.00380 D221 3.13239 0.00000 0.00016 -0.00023 -0.00006 3.13232 D222 3.14023 -0.00000 0.00005 -0.00006 -0.00001 3.14022 D223 -0.00681 -0.00000 0.00013 -0.00016 -0.00003 -0.00684 Item Value Threshold Converged? Maximum Force 0.000959 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.013792 0.001800 NO RMS Displacement 0.003236 0.001200 NO Predicted change in Energy=-4.628088D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.806714 -0.637263 0.134842 2 16 0 -1.748444 0.649357 -1.468640 3 16 0 -4.581415 0.042879 0.071788 4 16 0 -3.558214 1.326158 1.265154 5 16 0 -1.927807 0.232897 1.878386 6 7 0 1.734584 -0.367624 1.148812 7 7 0 0.721005 -1.617939 2.625269 8 7 0 1.566213 -0.802314 -1.323064 9 7 0 0.162522 -2.158371 -2.293884 10 7 0 1.438963 1.581893 -0.497868 11 7 0 0.333318 3.455988 -0.238555 12 5 0 2.140159 0.181788 -0.255567 13 6 0 0.576651 -1.060142 1.385644 14 6 0 2.561367 -0.436201 2.264885 15 1 0 3.528002 0.056603 2.297614 16 6 0 1.932725 -1.208920 3.187100 17 1 0 2.240664 -1.516844 4.179930 18 6 0 -0.108086 -2.682682 3.280546 19 6 0 -1.123968 -3.261993 2.291019 20 1 0 -1.682282 -4.056770 2.810360 21 1 0 -1.836218 -2.511248 1.922473 22 1 0 -0.595667 -3.709287 1.432888 23 6 0 -0.793379 -2.106003 4.528833 24 1 0 -1.320717 -2.917193 5.055820 25 1 0 -0.044169 -1.680774 5.217551 26 1 0 -1.516915 -1.324775 4.256375 27 6 0 0.838403 -3.829686 3.697836 28 1 0 0.226232 -4.673229 4.052158 29 1 0 1.440368 -4.167270 2.838797 30 1 0 1.513539 -3.539529 4.516771 31 6 0 0.317567 -1.340347 -1.216165 32 6 0 2.165945 -1.234482 -2.500213 33 1 0 3.161549 -0.914975 -2.792769 34 6 0 1.294355 -2.082841 -3.107806 35 1 0 1.380831 -2.644338 -4.031516 36 6 0 -1.006545 -3.019793 -2.646656 37 6 0 -2.015546 -3.083182 -1.494348 38 1 0 -2.809947 -3.788096 -1.787655 39 1 0 -1.539878 -3.457177 -0.575400 40 1 0 -2.477403 -2.106498 -1.290009 41 6 0 -1.675907 -2.445000 -3.906353 42 1 0 -2.529608 -3.082797 -4.186073 43 1 0 -2.039113 -1.424288 -3.710755 44 1 0 -0.970357 -2.421952 -4.753250 45 6 0 -0.487678 -4.445300 -2.917440 46 1 0 -1.346953 -5.101198 -3.126226 47 1 0 0.185411 -4.485424 -3.787374 48 1 0 0.046310 -4.834304 -2.035127 49 6 0 0.748864 2.330652 0.366535 50 1 0 0.534561 2.046943 1.392008 51 6 0 1.457138 2.248992 -1.708688 52 1 0 1.964624 1.829202 -2.573563 53 6 0 0.770782 3.419054 -1.554028 54 1 0 0.549680 4.217202 -2.254086 55 6 0 -0.504928 4.553980 0.341870 56 6 0 -0.811570 4.236553 1.807788 57 1 0 -1.427998 5.053784 2.209580 58 1 0 -1.375600 3.294633 1.903778 59 1 0 0.110229 4.174035 2.408850 60 6 0 0.290508 5.864227 0.234639 61 1 0 -0.311940 6.680559 0.661261 62 1 0 1.236631 5.792628 0.793765 63 1 0 0.512368 6.114858 -0.814558 64 6 0 -1.808476 4.632951 -0.469803 65 1 0 -2.446200 5.420103 -0.038747 66 1 0 -1.608058 4.892233 -1.521680 67 1 0 -2.342844 3.670130 -0.431826 68 6 0 3.752338 0.317525 -0.373351 69 6 0 4.532849 -0.860151 -0.335842 70 1 0 4.022963 -1.830565 -0.271600 71 6 0 5.929779 -0.821924 -0.372333 72 1 0 6.505903 -1.751199 -0.343320 73 6 0 6.591657 0.413588 -0.443563 74 1 0 7.684053 0.451318 -0.473417 75 6 0 5.844525 1.595624 -0.471915 76 1 0 6.352216 2.563204 -0.520788 77 6 0 4.441790 1.542643 -0.434757 78 1 0 3.880490 2.483636 -0.449238 79 16 0 -3.742294 0.378009 -1.823207 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0856278 0.0717947 0.0619638 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7398.5257986569 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186934 LenP2D= 358681. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 108 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.42D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000132 0.000205 0.000481 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73092288. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3158. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2714 1339. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3158. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 4450 1311. Error on total polarization charges = 0.02443 SCF Done: E(RMN15L) = -4904.31076988 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186934 LenP2D= 358681. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000334562 -0.000048251 -0.000252133 2 16 0.000036953 0.000252336 0.000046997 3 16 0.000035419 0.000049432 -0.000062880 4 16 0.000012123 -0.000106210 -0.000008041 5 16 0.000127995 0.000073070 0.000074009 6 7 -0.000131852 0.000020110 -0.000043016 7 7 0.000070878 0.000014807 -0.000045230 8 7 0.000044741 0.000002764 0.000091853 9 7 0.000081523 0.000011892 -0.000053126 10 7 -0.000146530 -0.000010186 0.000032601 11 7 0.000059113 0.000059960 0.000005375 12 5 0.000093150 -0.000034104 -0.000036350 13 6 0.000105155 0.000059629 0.000108458 14 6 0.000081062 -0.000068207 0.000024442 15 1 0.000017683 0.000029193 -0.000007483 16 6 -0.000091479 -0.000040343 -0.000003275 17 1 -0.000009860 0.000030065 -0.000007090 18 6 -0.000012137 0.000031976 0.000052251 19 6 0.000081903 -0.000029004 0.000035386 20 1 0.000012051 0.000009636 -0.000020668 21 1 -0.000013279 -0.000046860 -0.000026872 22 1 -0.000045124 -0.000006789 -0.000011232 23 6 -0.000007204 0.000019480 -0.000020667 24 1 0.000002409 0.000000218 0.000003455 25 1 0.000001355 -0.000006462 0.000000605 26 1 0.000004905 -0.000013416 0.000007556 27 6 -0.000014765 0.000016717 0.000026233 28 1 0.000001742 0.000001311 -0.000005114 29 1 0.000010438 0.000001807 -0.000002157 30 1 0.000010375 -0.000035159 -0.000001029 31 6 0.000036179 -0.000052565 0.000033814 32 6 -0.000080033 0.000014022 -0.000027417 33 1 0.000032947 0.000003704 -0.000018108 34 6 -0.000055059 -0.000008435 0.000062733 35 1 0.000033285 0.000006555 0.000009448 36 6 0.000019237 -0.000049328 0.000029947 37 6 -0.000017834 0.000056795 0.000049523 38 1 -0.000009870 0.000005954 -0.000016115 39 1 -0.000003052 0.000000945 -0.000000764 40 1 -0.000006291 -0.000010464 -0.000009529 41 6 -0.000000917 -0.000059215 0.000006398 42 1 0.000000221 0.000006250 0.000002091 43 1 0.000018298 -0.000005969 0.000003726 44 1 0.000006961 0.000033167 -0.000002972 45 6 -0.000006697 -0.000002781 -0.000024481 46 1 -0.000003978 0.000021152 -0.000028784 47 1 -0.000009027 -0.000006502 0.000005049 48 1 0.000018884 0.000000613 -0.000002572 49 6 0.000061106 -0.000011861 -0.000089018 50 1 -0.000012093 0.000038614 0.000033494 51 6 0.000075526 0.000099336 0.000010274 52 1 0.000020138 0.000010250 -0.000028529 53 6 -0.000092039 -0.000099606 0.000058147 54 1 0.000017537 0.000000245 -0.000035899 55 6 -0.000033232 -0.000038706 -0.000012886 56 6 -0.000039465 -0.000013316 -0.000007618 57 1 0.000011869 0.000005236 0.000010678 58 1 -0.000003599 0.000017949 -0.000020529 59 1 0.000015109 -0.000000776 0.000008959 60 6 0.000009798 -0.000007975 0.000003689 61 1 -0.000001134 -0.000007530 0.000004568 62 1 0.000000199 0.000007767 0.000007269 63 1 -0.000006652 0.000005887 -0.000011459 64 6 -0.000036087 0.000002769 -0.000040295 65 1 0.000023976 0.000017343 0.000007512 66 1 0.000010304 0.000004935 0.000010988 67 1 0.000007981 -0.000020698 0.000031715 68 6 0.000005342 -0.000033368 0.000034051 69 6 -0.000005975 0.000004913 -0.000030918 70 1 -0.000002941 -0.000000569 0.000011969 71 6 -0.000015735 0.000009644 -0.000029579 72 1 0.000018660 0.000009924 0.000018322 73 6 -0.000011863 -0.000026473 0.000022649 74 1 0.000017202 0.000013095 -0.000004358 75 6 -0.000019274 -0.000025358 0.000022360 76 1 -0.000001776 0.000010171 -0.000018991 77 6 0.000026536 0.000019514 -0.000009062 78 1 -0.000014248 -0.000006687 -0.000015761 79 16 -0.000082606 -0.000177981 0.000083416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334562 RMS 0.000050981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383216 RMS 0.000038197 Search for a local minimum. Step number 49 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= -4.47D-06 DEPred=-4.63D-06 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 8.7382D-01 5.9749D-02 Trust test= 9.65D-01 RLast= 1.99D-02 DXMaxT set to 5.20D-01 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 0 1 ITU= 1 1 1 1 1 -1 1 1 0 1 -1 1 0 -1 1 -1 0 0 0 -1 ITU= 1 -1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00276 0.00315 0.00325 0.00343 0.00410 Eigenvalues --- 0.00416 0.00438 0.00478 0.00537 0.00569 Eigenvalues --- 0.00700 0.00869 0.00931 0.00996 0.01248 Eigenvalues --- 0.01317 0.01443 0.01512 0.01541 0.01712 Eigenvalues --- 0.01808 0.02016 0.02059 0.02146 0.02217 Eigenvalues --- 0.02219 0.02246 0.02267 0.02283 0.02317 Eigenvalues --- 0.02326 0.02378 0.02468 0.02488 0.02507 Eigenvalues --- 0.02536 0.02591 0.02598 0.02616 0.02679 Eigenvalues --- 0.02742 0.03420 0.03899 0.04240 0.04379 Eigenvalues --- 0.04656 0.04943 0.05183 0.05258 0.05364 Eigenvalues --- 0.05436 0.05465 0.05493 0.05507 0.05555 Eigenvalues --- 0.05576 0.05589 0.05607 0.05652 0.05677 Eigenvalues --- 0.05753 0.05770 0.05789 0.05810 0.05857 Eigenvalues --- 0.05864 0.05890 0.05930 0.05960 0.06052 Eigenvalues --- 0.06148 0.06287 0.06520 0.06582 0.07461 Eigenvalues --- 0.07658 0.08797 0.09803 0.11071 0.11688 Eigenvalues --- 0.12578 0.14313 0.14828 0.15208 0.15423 Eigenvalues --- 0.15571 0.15728 0.15799 0.15834 0.15881 Eigenvalues --- 0.15958 0.15965 0.15976 0.15986 0.15990 Eigenvalues --- 0.15995 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16001 0.16004 0.16005 0.16007 0.16010 Eigenvalues --- 0.16013 0.16018 0.16022 0.16022 0.16029 Eigenvalues --- 0.16052 0.16064 0.16069 0.16100 0.16159 Eigenvalues --- 0.16224 0.16320 0.16392 0.16536 0.16732 Eigenvalues --- 0.16974 0.17187 0.17627 0.17972 0.18859 Eigenvalues --- 0.20433 0.20808 0.21832 0.22008 0.22041 Eigenvalues --- 0.22637 0.22928 0.22941 0.23423 0.23497 Eigenvalues --- 0.23698 0.23852 0.24286 0.24772 0.25067 Eigenvalues --- 0.25239 0.25993 0.26407 0.27445 0.28066 Eigenvalues --- 0.29060 0.29196 0.29251 0.29353 0.29747 Eigenvalues --- 0.29964 0.30064 0.30216 0.30397 0.30600 Eigenvalues --- 0.31150 0.32351 0.32609 0.33388 0.34152 Eigenvalues --- 0.35305 0.38329 0.40787 0.41460 0.42213 Eigenvalues --- 0.42824 0.44343 0.44430 0.46575 0.46755 Eigenvalues --- 0.47412 0.48011 0.48375 0.48685 0.49327 Eigenvalues --- 0.49787 0.50812 0.50988 0.51087 0.51155 Eigenvalues --- 0.51277 0.51306 0.51324 0.51327 0.51341 Eigenvalues --- 0.51346 0.51355 0.51363 0.51386 0.51395 Eigenvalues --- 0.51398 0.51413 0.51439 0.51447 0.51465 Eigenvalues --- 0.51469 0.51495 0.51523 0.51541 0.51658 Eigenvalues --- 0.51713 0.51815 0.51949 0.53586 0.54107 Eigenvalues --- 0.54822 0.56171 0.56520 0.57339 0.57603 Eigenvalues --- 0.57626 0.57639 0.57651 0.57671 0.57695 Eigenvalues --- 0.57713 0.57731 0.57744 0.57811 0.57898 Eigenvalues --- 0.58602 0.69688 0.90116 0.97939 1.17293 Eigenvalues --- 9.33159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 RFO step: Lambda=-2.78268612D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26071 -0.13223 -0.19821 0.04369 0.02603 Iteration 1 RMS(Cart)= 0.00238260 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27321 -0.00015 -0.00082 -0.00069 -0.00152 4.27169 R2 4.24830 -0.00017 0.00014 -0.00085 -0.00071 4.24760 R3 3.61379 -0.00000 0.00005 0.00004 0.00009 3.61389 R4 3.57730 0.00010 0.00015 0.00033 0.00048 3.57779 R5 3.86114 0.00021 0.00054 0.00052 0.00106 3.86220 R6 3.83473 -0.00006 0.00000 -0.00013 -0.00013 3.83461 R7 3.88636 0.00006 -0.00009 0.00027 0.00018 3.88654 R8 2.95102 0.00005 -0.00004 0.00016 0.00012 2.95113 R9 2.58863 -0.00002 0.00001 -0.00008 -0.00008 2.58856 R10 2.62794 -0.00002 0.00000 -0.00003 -0.00003 2.62791 R11 2.58323 -0.00010 0.00007 -0.00012 -0.00006 2.58317 R12 2.63968 -0.00001 0.00007 -0.00006 0.00000 2.63969 R13 2.83488 0.00004 -0.00002 0.00006 0.00004 2.83492 R14 2.95028 0.00002 0.00025 0.00003 0.00028 2.95057 R15 2.57726 0.00000 -0.00003 0.00001 -0.00002 2.57724 R16 2.62674 -0.00004 -0.00003 -0.00008 -0.00012 2.62662 R17 2.57355 0.00004 0.00019 0.00003 0.00022 2.57378 R18 2.63833 -0.00005 0.00003 -0.00006 -0.00004 2.63829 R19 2.82400 0.00001 -0.00001 0.00014 0.00012 2.82412 R20 2.99429 0.00003 -0.00006 0.00006 0.00001 2.99430 R21 2.52409 -0.00003 0.00003 -0.00007 -0.00003 2.52405 R22 2.61263 0.00001 -0.00005 0.00004 -0.00001 2.61262 R23 2.53899 0.00000 0.00004 -0.00004 0.00000 2.53899 R24 2.62067 -0.00002 -0.00001 -0.00003 -0.00003 2.62064 R25 2.83152 0.00004 0.00006 0.00012 0.00018 2.83170 R26 3.06545 -0.00002 -0.00004 0.00001 -0.00003 3.06541 R27 2.05130 0.00003 0.00006 -0.00004 0.00003 2.05132 R28 2.56528 0.00006 -0.00005 0.00008 0.00003 2.56531 R29 2.04872 0.00002 0.00005 -0.00005 0.00001 2.04873 R30 2.89491 0.00007 0.00005 0.00008 0.00012 2.89503 R31 2.90330 0.00000 0.00007 -0.00001 0.00006 2.90337 R32 2.91875 0.00001 -0.00002 0.00001 -0.00001 2.91874 R33 2.08136 -0.00003 0.00003 -0.00009 -0.00006 2.08130 R34 2.07590 0.00005 0.00008 0.00004 0.00012 2.07602 R35 2.08347 -0.00004 -0.00002 -0.00015 -0.00017 2.08330 R36 2.08199 0.00000 -0.00001 -0.00004 -0.00005 2.08193 R37 2.08425 -0.00001 0.00005 -0.00008 -0.00003 2.08422 R38 2.07703 0.00000 0.00004 -0.00006 -0.00002 2.07701 R39 2.08030 -0.00001 0.00005 -0.00007 -0.00002 2.08028 R40 2.08237 0.00001 0.00004 -0.00004 0.00000 2.08237 R41 2.07926 -0.00004 -0.00002 -0.00010 -0.00012 2.07914 R42 2.05181 0.00003 0.00006 -0.00004 0.00002 2.05183 R43 2.56930 0.00002 -0.00002 0.00001 -0.00001 2.56929 R44 2.04928 0.00003 0.00005 -0.00005 -0.00000 2.04928 R45 2.89684 0.00004 0.00006 -0.00006 0.00000 2.89685 R46 2.90629 0.00002 0.00004 0.00003 0.00007 2.90636 R47 2.91203 -0.00004 -0.00002 -0.00002 -0.00004 2.91199 R48 2.08214 -0.00001 0.00003 -0.00007 -0.00005 2.08209 R49 2.07921 0.00000 -0.00006 -0.00009 -0.00016 2.07905 R50 2.07782 0.00001 -0.00003 -0.00002 -0.00005 2.07777 R51 2.08199 -0.00000 0.00005 -0.00008 -0.00003 2.08196 R52 2.08044 -0.00002 0.00001 -0.00005 -0.00004 2.08040 R53 2.08347 0.00001 0.00006 -0.00005 0.00001 2.08348 R54 2.08054 -0.00003 0.00003 -0.00010 -0.00007 2.08048 R55 2.07994 -0.00001 -0.00004 -0.00008 -0.00012 2.07982 R56 2.08294 -0.00000 0.00006 -0.00007 -0.00001 2.08293 R57 2.05104 0.00004 0.00008 -0.00001 0.00006 2.05110 R58 2.05431 0.00002 0.00007 -0.00006 0.00001 2.05432 R59 2.58005 0.00003 -0.00001 0.00006 0.00005 2.58010 R60 2.04929 0.00003 0.00007 -0.00004 0.00003 2.04933 R61 2.89301 0.00001 0.00002 0.00001 0.00003 2.89305 R62 2.90364 -0.00000 -0.00000 -0.00002 -0.00002 2.90363 R63 2.90569 -0.00001 0.00007 -0.00004 0.00003 2.90572 R64 2.07809 -0.00002 0.00004 -0.00008 -0.00004 2.07804 R65 2.08261 -0.00003 -0.00002 -0.00007 -0.00009 2.08252 R66 2.08290 0.00000 0.00002 -0.00005 -0.00003 2.08287 R67 2.07986 -0.00000 0.00003 -0.00006 -0.00003 2.07983 R68 2.08118 0.00001 0.00003 -0.00004 -0.00001 2.08118 R69 2.08115 0.00000 0.00004 -0.00006 -0.00002 2.08113 R70 2.08051 -0.00003 0.00004 -0.00011 -0.00007 2.08044 R71 2.08199 -0.00000 0.00001 -0.00005 -0.00004 2.08196 R72 2.08215 0.00004 -0.00000 0.00001 0.00001 2.08215 R73 2.67082 -0.00001 -0.00000 -0.00001 -0.00002 2.67080 R74 2.65910 0.00001 0.00001 0.00003 0.00003 2.65913 R75 2.07510 0.00001 0.00004 -0.00006 -0.00001 2.07509 R76 2.64170 0.00001 0.00001 -0.00001 0.00000 2.64171 R77 2.06691 0.00003 0.00005 -0.00004 0.00001 2.06692 R78 2.65212 -0.00002 0.00002 -0.00007 -0.00005 2.65207 R79 2.06633 0.00002 0.00005 -0.00005 0.00000 2.06633 R80 2.64306 0.00001 0.00001 -0.00001 -0.00000 2.64306 R81 2.06694 0.00002 0.00005 -0.00005 0.00000 2.06694 R82 2.65360 -0.00002 -0.00000 -0.00004 -0.00004 2.65356 R83 2.07072 0.00002 0.00006 -0.00006 -0.00001 2.07072 A1 1.69314 -0.00011 0.00025 0.00022 0.00046 1.69361 A2 2.67008 0.00009 0.00054 0.00040 0.00095 2.67103 A3 1.52337 0.00011 0.00054 0.00017 0.00072 1.52409 A4 1.50982 0.00011 -0.00072 -0.00004 -0.00077 1.50905 A5 1.52582 -0.00007 -0.00027 -0.00004 -0.00031 1.52551 A6 2.04192 -0.00018 -0.00037 -0.00019 -0.00056 2.04135 A7 1.81205 -0.00003 -0.00044 0.00017 -0.00027 1.81178 A8 1.94964 -0.00038 -0.00042 -0.00011 -0.00054 1.94911 A9 2.15662 -0.00001 -0.00020 -0.00021 -0.00041 2.15620 A10 2.19530 0.00004 0.00012 0.00012 0.00024 2.19554 A11 1.91652 -0.00003 0.00003 -0.00014 -0.00011 1.91641 A12 1.91437 0.00000 -0.00005 -0.00002 -0.00006 1.91431 A13 2.24896 -0.00012 0.00017 -0.00027 -0.00011 2.24885 A14 2.10779 0.00011 -0.00011 0.00024 0.00014 2.10793 A15 2.13135 0.00002 -0.00010 0.00007 -0.00003 2.13132 A16 2.23498 -0.00002 0.00006 -0.00010 -0.00003 2.23494 A17 1.91638 0.00001 0.00003 0.00001 0.00005 1.91642 A18 1.91405 0.00001 -0.00006 -0.00002 -0.00008 1.91397 A19 2.24224 -0.00003 0.00005 -0.00011 -0.00006 2.24218 A20 2.12676 0.00002 0.00000 0.00013 0.00014 2.12690 A21 2.24595 0.00008 0.00015 0.00016 0.00032 2.24626 A22 2.15852 -0.00009 -0.00018 -0.00017 -0.00035 2.15817 A23 1.87872 0.00000 0.00002 0.00001 0.00003 1.87875 A24 1.88318 0.00000 -0.00002 -0.00003 -0.00005 1.88313 A25 2.22980 0.00003 0.00014 0.00003 0.00016 2.22996 A26 2.16933 -0.00004 -0.00013 -0.00002 -0.00015 2.16919 A27 1.87304 -0.00005 -0.00022 0.00004 -0.00018 1.87286 A28 1.91078 0.00003 0.00005 -0.00005 0.00000 1.91078 A29 1.93142 0.00002 0.00020 0.00002 0.00022 1.93164 A30 1.86475 0.00004 0.00001 -0.00010 -0.00009 1.86465 A31 1.94815 0.00000 0.00009 -0.00007 0.00002 1.94816 A32 1.93346 -0.00004 -0.00013 0.00016 0.00002 1.93348 A33 1.96775 0.00002 -0.00013 -0.00010 -0.00023 1.96752 A34 2.43373 -0.00008 0.00003 -0.00011 -0.00008 2.43366 A35 1.84814 0.00005 -0.00001 0.00015 0.00015 1.84829 A36 2.13086 0.00001 0.00003 -0.00003 -0.00000 2.13086 A37 1.87336 0.00000 -0.00002 0.00010 0.00009 1.87345 A38 2.27881 -0.00001 -0.00001 -0.00006 -0.00007 2.27873 A39 1.87041 -0.00003 0.00004 -0.00009 -0.00005 1.87036 A40 2.13124 0.00004 0.00004 0.00011 0.00015 2.13139 A41 2.28138 -0.00001 -0.00008 -0.00003 -0.00011 2.28127 A42 1.93131 -0.00002 0.00012 -0.00030 -0.00018 1.93112 A43 1.91241 0.00000 -0.00010 0.00016 0.00007 1.91248 A44 1.88222 0.00002 -0.00001 -0.00001 -0.00002 1.88220 A45 1.95085 0.00001 -0.00004 0.00003 -0.00001 1.95084 A46 1.87555 -0.00000 -0.00002 0.00002 0.00000 1.87555 A47 1.90982 -0.00000 0.00004 0.00010 0.00015 1.90997 A48 1.88016 -0.00001 -0.00006 -0.00003 -0.00009 1.88008 A49 1.96951 0.00003 0.00012 0.00013 0.00025 1.96976 A50 1.91603 0.00001 -0.00011 -0.00005 -0.00016 1.91586 A51 1.89936 -0.00001 -0.00002 -0.00001 -0.00003 1.89932 A52 1.89352 -0.00000 -0.00003 0.00002 -0.00001 1.89350 A53 1.90373 -0.00002 0.00010 -0.00006 0.00004 1.90377 A54 1.90262 -0.00000 -0.00009 -0.00000 -0.00009 1.90253 A55 1.92738 0.00000 0.00014 -0.00003 0.00012 1.92750 A56 1.93801 -0.00001 -0.00016 0.00000 -0.00016 1.93785 A57 1.88633 0.00000 0.00007 -0.00001 0.00006 1.88638 A58 1.90373 0.00000 0.00001 -0.00004 -0.00002 1.90371 A59 1.90490 0.00001 0.00003 0.00007 0.00010 1.90500 A60 1.89150 -0.00000 -0.00006 0.00005 -0.00000 1.89150 A61 1.93012 0.00000 -0.00009 0.00006 -0.00003 1.93010 A62 1.96195 -0.00000 0.00005 -0.00009 -0.00004 1.96192 A63 1.89647 0.00000 0.00002 0.00000 0.00002 1.89649 A64 1.87940 0.00000 0.00006 0.00000 0.00006 1.87946 A65 1.90267 -0.00000 0.00002 -0.00003 -0.00001 1.90266 A66 2.04111 -0.00001 -0.00008 -0.00016 -0.00024 2.04087 A67 2.37495 0.00004 0.00025 0.00022 0.00047 2.37543 A68 1.85372 -0.00002 -0.00002 -0.00001 -0.00003 1.85369 A69 2.13214 0.00002 0.00001 0.00010 0.00011 2.13225 A70 1.87115 0.00000 0.00002 -0.00002 0.00001 1.87116 A71 2.27973 -0.00002 -0.00004 -0.00009 -0.00012 2.27960 A72 1.86808 -0.00000 0.00002 0.00003 0.00006 1.86814 A73 2.13319 0.00002 0.00014 0.00008 0.00022 2.13341 A74 2.28182 -0.00002 -0.00017 -0.00011 -0.00027 2.28155 A75 1.94047 -0.00004 0.00001 -0.00025 -0.00024 1.94023 A76 1.89484 0.00003 -0.00012 0.00008 -0.00004 1.89480 A77 1.88737 -0.00000 0.00005 0.00018 0.00023 1.88760 A78 1.92269 0.00003 0.00022 0.00003 0.00025 1.92294 A79 1.89174 0.00002 -0.00018 0.00009 -0.00009 1.89165 A80 1.92661 -0.00004 0.00002 -0.00014 -0.00011 1.92650 A81 1.87645 0.00001 -0.00006 0.00008 0.00002 1.87647 A82 1.93619 0.00001 -0.00020 0.00001 -0.00019 1.93600 A83 1.95999 -0.00001 0.00013 -0.00013 -0.00000 1.95999 A84 1.89290 -0.00000 0.00001 0.00008 0.00009 1.89299 A85 1.89116 -0.00001 0.00002 -0.00010 -0.00007 1.89109 A86 1.90531 0.00000 0.00009 0.00006 0.00016 1.90547 A87 1.90587 -0.00000 0.00023 -0.00000 0.00023 1.90610 A88 1.92258 0.00002 -0.00024 0.00018 -0.00005 1.92253 A89 1.93741 -0.00005 -0.00020 -0.00024 -0.00043 1.93698 A90 1.90307 -0.00000 0.00011 0.00002 0.00013 1.90321 A91 1.88909 0.00002 0.00014 0.00009 0.00023 1.88932 A92 1.90521 0.00000 -0.00004 -0.00005 -0.00009 1.90512 A93 1.89825 -0.00002 -0.00017 -0.00004 -0.00021 1.89804 A94 1.95899 0.00000 0.00022 -0.00005 0.00016 1.95916 A95 1.92723 0.00002 -0.00005 0.00019 0.00014 1.92737 A96 1.88145 0.00000 -0.00001 -0.00009 -0.00011 1.88134 A97 1.89616 0.00001 0.00003 0.00001 0.00004 1.89620 A98 1.90027 -0.00001 -0.00001 -0.00002 -0.00003 1.90024 A99 1.91544 0.00001 -0.00003 0.00005 0.00003 1.91547 A100 2.17357 -0.00002 -0.00002 -0.00016 -0.00017 2.17340 A101 2.19368 0.00002 0.00004 0.00010 0.00014 2.19381 A102 2.11364 0.00003 0.00012 0.00009 0.00021 2.11385 A103 1.88357 -0.00002 -0.00001 -0.00006 -0.00006 1.88350 A104 2.28596 -0.00001 -0.00011 -0.00003 -0.00014 2.28582 A105 1.86383 0.00000 0.00003 0.00003 0.00005 1.86388 A106 2.12755 0.00001 0.00007 0.00004 0.00011 2.12766 A107 2.29178 -0.00001 -0.00009 -0.00006 -0.00015 2.29162 A108 1.90820 0.00001 -0.00005 0.00008 0.00003 1.90823 A109 1.88412 -0.00000 -0.00006 -0.00002 -0.00008 1.88404 A110 1.88328 -0.00001 0.00005 0.00005 0.00010 1.88338 A111 1.92551 -0.00001 -0.00004 -0.00008 -0.00012 1.92539 A112 1.92442 0.00001 0.00002 0.00003 0.00005 1.92448 A113 1.93718 0.00001 0.00007 -0.00005 0.00002 1.93720 A114 1.88394 0.00001 0.00010 0.00006 0.00016 1.88410 A115 1.94242 0.00001 -0.00004 0.00002 -0.00002 1.94240 A116 1.94595 -0.00002 -0.00012 -0.00007 -0.00019 1.94576 A117 1.89278 -0.00001 0.00002 0.00002 0.00004 1.89282 A118 1.88778 0.00001 0.00008 0.00001 0.00009 1.88788 A119 1.90926 -0.00000 -0.00003 -0.00004 -0.00007 1.90919 A120 1.89870 -0.00001 -0.00004 -0.00007 -0.00011 1.89859 A121 1.93249 -0.00001 -0.00004 -0.00004 -0.00008 1.93241 A122 1.94425 0.00002 -0.00001 0.00015 0.00014 1.94440 A123 1.89829 0.00001 0.00003 0.00001 0.00004 1.89833 A124 1.88679 -0.00001 0.00005 -0.00007 -0.00002 1.88677 A125 1.90223 -0.00000 0.00000 0.00002 0.00003 1.90226 A126 1.89769 -0.00002 0.00004 -0.00015 -0.00011 1.89759 A127 1.94105 -0.00001 -0.00003 -0.00005 -0.00008 1.94097 A128 1.92632 0.00001 -0.00005 0.00011 0.00006 1.92638 A129 1.88695 0.00001 0.00009 0.00004 0.00013 1.88708 A130 1.90747 0.00001 0.00007 0.00009 0.00017 1.90764 A131 1.90369 -0.00000 -0.00012 -0.00005 -0.00017 1.90352 A132 2.06826 0.00003 0.00013 0.00002 0.00015 2.06841 A133 2.16878 -0.00002 -0.00014 0.00005 -0.00009 2.16868 A134 2.04435 -0.00000 0.00002 -0.00006 -0.00004 2.04430 A135 2.07316 -0.00000 0.00002 -0.00003 -0.00001 2.07315 A136 2.12748 0.00000 -0.00002 0.00005 0.00003 2.12751 A137 2.08254 -0.00000 0.00000 -0.00002 -0.00002 2.08252 A138 2.09721 0.00000 0.00000 0.00002 0.00002 2.09723 A139 2.09056 -0.00000 0.00001 -0.00001 -0.00001 2.09055 A140 2.09542 -0.00000 -0.00001 -0.00001 -0.00001 2.09540 A141 2.09777 -0.00000 -0.00001 -0.00001 -0.00001 2.09775 A142 2.08645 0.00000 0.00001 -0.00001 -0.00000 2.08645 A143 2.09896 -0.00000 0.00000 0.00001 0.00001 2.09898 A144 2.09506 -0.00000 0.00001 -0.00001 0.00000 2.09506 A145 2.09577 0.00000 -0.00001 0.00002 0.00001 2.09578 A146 2.09235 -0.00000 0.00000 -0.00001 -0.00001 2.09234 A147 2.12169 -0.00000 0.00000 0.00001 0.00001 2.12170 A148 2.09123 -0.00000 -0.00003 0.00004 0.00001 2.09125 A149 2.07025 0.00000 0.00003 -0.00005 -0.00002 2.07022 A150 3.21651 0.00000 0.00079 0.00039 0.00119 3.21770 A151 3.05440 0.00008 -0.00069 0.00057 -0.00012 3.05428 D1 -1.15647 0.00002 -0.00023 -0.00038 -0.00061 -1.15708 D2 -2.83346 -0.00003 0.00074 -0.00087 -0.00014 -2.83360 D3 2.07231 -0.00006 0.00046 -0.00096 -0.00049 2.07182 D4 0.26811 -0.00016 0.00030 0.00074 0.00104 0.26916 D5 2.94012 -0.00006 0.00079 0.00116 0.00194 2.94206 D6 -0.27972 -0.00000 0.00026 0.00049 0.00075 -0.27896 D7 2.53309 -0.00001 -0.00025 0.00026 0.00001 2.53310 D8 -2.00051 0.00001 0.00104 -0.00002 0.00102 -1.99949 D9 0.81230 0.00000 0.00053 -0.00025 0.00027 0.81257 D10 1.09711 0.00007 0.00073 0.00063 0.00135 1.09847 D11 -2.37326 0.00007 0.00022 0.00039 0.00061 -2.37266 D12 1.70907 0.00004 0.00053 0.00069 0.00122 1.71029 D13 -1.22840 0.00002 -0.00052 0.00028 -0.00024 -1.22864 D14 -0.96999 -0.00004 0.00002 0.00031 0.00034 -0.96966 D15 2.37573 -0.00007 -0.00103 -0.00010 -0.00113 2.37460 D16 0.93217 -0.00025 -0.00012 -0.00050 -0.00062 0.93156 D17 -0.55573 -0.00001 -0.00008 0.00049 0.00041 -0.55532 D18 1.46200 0.00002 -0.00016 0.00037 0.00020 1.46221 D19 -2.68521 0.00001 -0.00017 0.00054 0.00038 -2.68483 D20 2.38313 -0.00005 -0.00040 -0.00110 -0.00150 2.38163 D21 -1.88232 -0.00001 -0.00049 -0.00122 -0.00171 -1.88402 D22 0.25365 -0.00003 -0.00049 -0.00104 -0.00153 0.25212 D23 -0.45023 -0.00006 -0.00062 -0.00093 -0.00155 -0.45178 D24 2.91142 -0.00003 -0.00030 -0.00074 -0.00103 2.91039 D25 2.86586 -0.00003 -0.00036 0.00041 0.00005 2.86591 D26 -0.05567 -0.00000 -0.00003 0.00060 0.00057 -0.05510 D27 0.19341 0.00002 0.00051 0.00076 0.00127 0.19468 D28 -2.93088 0.00001 0.00046 0.00025 0.00071 -2.93017 D29 -3.12746 -0.00001 0.00019 -0.00065 -0.00046 -3.12792 D30 0.03144 -0.00002 0.00014 -0.00117 -0.00102 0.03041 D31 -2.76767 0.00003 0.00041 0.00043 0.00084 -2.76683 D32 0.05914 0.00002 -0.00010 0.00018 0.00008 0.05922 D33 0.54192 0.00002 0.00033 0.00071 0.00105 0.54297 D34 -2.91446 0.00001 -0.00017 0.00046 0.00029 -2.91417 D35 -0.04097 -0.00003 0.00018 -0.00089 -0.00071 -0.04167 D36 3.11768 -0.00001 0.00011 -0.00009 0.00002 3.11770 D37 2.94850 -0.00005 0.00028 -0.00120 -0.00092 2.94758 D38 -0.17604 -0.00002 0.00020 -0.00039 -0.00019 -0.17623 D39 0.12719 0.00001 -0.00041 -0.00023 -0.00064 0.12655 D40 -2.03174 0.00001 -0.00038 -0.00017 -0.00055 -2.03229 D41 2.17399 -0.00000 -0.00037 -0.00038 -0.00075 2.17324 D42 -2.83013 0.00000 -0.00050 0.00011 -0.00040 -2.83053 D43 1.29412 0.00000 -0.00047 0.00017 -0.00030 1.29381 D44 -0.78334 -0.00001 -0.00046 -0.00004 -0.00051 -0.78384 D45 0.72480 0.00002 0.00086 0.00048 0.00133 0.72613 D46 -1.32326 -0.00001 0.00090 0.00057 0.00147 -1.32179 D47 2.84380 0.00001 0.00101 0.00048 0.00149 2.84530 D48 -2.45372 0.00002 0.00098 -0.00029 0.00070 -2.45302 D49 1.78142 -0.00001 0.00103 -0.00020 0.00083 1.78225 D50 -0.33471 0.00001 0.00114 -0.00028 0.00086 -0.33385 D51 0.16551 0.00001 -0.00069 -0.00074 -0.00143 0.16408 D52 -3.12306 0.00003 0.00010 -0.00041 -0.00031 -3.12337 D53 -2.94519 0.00001 -0.00080 -0.00010 -0.00090 -2.94608 D54 0.04943 0.00003 -0.00001 0.00023 0.00023 0.04965 D55 0.01807 -0.00001 -0.00012 0.00047 0.00035 0.01842 D56 -3.14133 -0.00003 -0.00008 0.00015 0.00007 -3.14125 D57 3.12643 -0.00001 -0.00001 -0.00021 -0.00022 3.12621 D58 -0.03297 -0.00003 0.00003 -0.00054 -0.00050 -0.03347 D59 2.90488 0.00001 0.00094 0.00052 0.00147 2.90635 D60 -0.04739 -0.00002 -0.00002 0.00015 0.00013 -0.04726 D61 -0.21926 -0.00002 0.00125 0.00015 0.00140 -0.21786 D62 3.11165 -0.00004 0.00029 -0.00022 0.00007 3.11172 D63 0.02785 -0.00000 0.00004 -0.00048 -0.00044 0.02741 D64 -3.12696 -0.00001 0.00002 -0.00033 -0.00031 -3.12727 D65 -3.12983 0.00002 -0.00024 -0.00014 -0.00038 -3.13021 D66 -0.00146 0.00001 -0.00027 0.00002 -0.00025 -0.00171 D67 -0.16715 -0.00000 -0.00144 -0.00051 -0.00195 -0.16910 D68 1.95061 0.00003 -0.00125 -0.00058 -0.00182 1.94878 D69 -2.24196 -0.00001 -0.00126 -0.00059 -0.00184 -2.24381 D70 2.99379 -0.00003 -0.00110 -0.00093 -0.00202 2.99177 D71 -1.17164 0.00000 -0.00090 -0.00099 -0.00189 -1.17353 D72 0.91898 -0.00003 -0.00091 -0.00100 -0.00192 0.91706 D73 0.15260 0.00002 0.00072 0.00013 0.00085 0.15344 D74 2.17561 -0.00000 0.00049 0.00009 0.00058 2.17619 D75 -1.98215 0.00000 0.00053 0.00003 0.00056 -1.98160 D76 -2.99267 0.00001 0.00032 0.00005 0.00036 -2.99231 D77 -0.96965 -0.00001 0.00009 0.00001 0.00010 -0.96956 D78 1.15576 -0.00001 0.00012 -0.00005 0.00007 1.15584 D79 3.12963 0.00002 -0.00031 0.00081 0.00049 3.13012 D80 -0.04417 0.00001 -0.00030 0.00046 0.00016 -0.04400 D81 -0.00875 0.00004 0.00004 0.00088 0.00092 -0.00784 D82 3.10063 0.00002 0.00006 0.00053 0.00059 3.10122 D83 0.00385 -0.00002 0.00032 -0.00073 -0.00040 0.00345 D84 -3.13221 -0.00004 0.00015 -0.00118 -0.00102 -3.13323 D85 -3.14076 -0.00003 -0.00001 -0.00079 -0.00080 -3.14155 D86 0.00637 -0.00005 -0.00018 -0.00124 -0.00142 0.00495 D87 0.00773 -0.00001 0.00011 -0.00018 -0.00007 0.00766 D88 -3.10120 0.00001 0.00010 0.00017 0.00027 -3.10093 D89 3.10553 -0.00002 -0.00021 -0.00067 -0.00088 3.10466 D90 -0.00339 -0.00000 -0.00022 -0.00031 -0.00054 -0.00393 D91 -0.00358 -0.00002 -0.00022 -0.00059 -0.00081 -0.00439 D92 3.13022 0.00001 0.00003 0.00036 0.00039 3.13061 D93 -3.10327 -0.00002 0.00008 -0.00012 -0.00005 -3.10332 D94 0.03053 0.00001 0.00032 0.00083 0.00115 0.03168 D95 0.03149 0.00001 0.00100 0.00013 0.00113 0.03261 D96 2.12655 0.00000 0.00089 0.00006 0.00095 2.12750 D97 -2.06177 0.00000 0.00097 0.00002 0.00099 -2.06078 D98 3.12263 0.00001 0.00064 -0.00043 0.00020 3.12284 D99 -1.06549 -0.00001 0.00053 -0.00050 0.00003 -1.06546 D100 1.02938 -0.00001 0.00061 -0.00054 0.00007 1.02944 D101 1.14187 -0.00004 -0.00116 0.00019 -0.00096 1.14090 D102 -1.93321 -0.00003 -0.00130 0.00007 -0.00124 -1.93445 D103 -0.94294 0.00002 -0.00107 0.00018 -0.00089 -0.94383 D104 2.26517 0.00002 -0.00121 0.00005 -0.00116 2.26401 D105 -3.01865 -0.00001 -0.00104 0.00025 -0.00080 -3.01945 D106 0.18946 -0.00000 -0.00119 0.00012 -0.00107 0.18838 D107 0.00567 0.00003 -0.00020 0.00123 0.00103 0.00670 D108 3.12820 0.00000 -0.00011 0.00033 0.00023 3.12843 D109 -3.11663 0.00002 -0.00025 0.00065 0.00040 -3.11622 D110 0.00591 -0.00001 -0.00016 -0.00024 -0.00041 0.00550 D111 3.11117 -0.00000 -0.00067 -0.00041 -0.00109 3.11008 D112 -1.07502 0.00000 -0.00067 -0.00036 -0.00103 -1.07605 D113 1.05246 -0.00000 -0.00054 -0.00039 -0.00093 1.05153 D114 -1.03537 -0.00001 -0.00074 -0.00040 -0.00114 -1.03651 D115 1.06162 -0.00001 -0.00073 -0.00035 -0.00108 1.06054 D116 -3.09408 -0.00001 -0.00060 -0.00038 -0.00098 -3.09506 D117 1.06027 -0.00000 -0.00072 -0.00025 -0.00097 1.05931 D118 -3.12592 -0.00000 -0.00071 -0.00020 -0.00091 -3.12683 D119 -0.99843 -0.00000 -0.00058 -0.00023 -0.00081 -0.99924 D120 -3.04792 -0.00001 -0.00104 0.00084 -0.00020 -3.04812 D121 -0.97805 -0.00001 -0.00092 0.00081 -0.00012 -0.97817 D122 1.13751 -0.00001 -0.00090 0.00088 -0.00002 1.13750 D123 1.08786 0.00001 -0.00110 0.00109 -0.00001 1.08785 D124 -3.12546 0.00001 -0.00099 0.00106 0.00008 -3.12539 D125 -1.00990 0.00001 -0.00096 0.00114 0.00018 -1.00972 D126 -0.98758 0.00001 -0.00108 0.00098 -0.00010 -0.98768 D127 1.08229 0.00001 -0.00097 0.00095 -0.00002 1.08227 D128 -3.08533 0.00001 -0.00094 0.00103 0.00009 -3.08524 D129 -3.00704 0.00001 -0.00054 0.00017 -0.00037 -3.00741 D130 -0.92998 0.00001 -0.00060 0.00025 -0.00036 -0.93034 D131 1.20107 0.00001 -0.00061 0.00019 -0.00042 1.20065 D132 -0.92446 -0.00001 -0.00041 -0.00018 -0.00059 -0.92505 D133 1.15260 -0.00001 -0.00048 -0.00011 -0.00058 1.15202 D134 -2.99954 -0.00001 -0.00048 -0.00017 -0.00064 -3.00018 D135 1.19704 -0.00000 -0.00044 -0.00008 -0.00052 1.19652 D136 -3.00908 0.00000 -0.00051 -0.00000 -0.00051 -3.00959 D137 -0.87804 -0.00000 -0.00051 -0.00006 -0.00057 -0.87861 D138 0.00307 0.00002 -0.00005 0.00061 0.00056 0.00363 D139 -3.12377 0.00003 -0.00002 0.00043 0.00041 -3.12336 D140 3.12480 -0.00001 0.00000 0.00025 0.00025 3.12505 D141 -0.00203 0.00000 0.00003 0.00007 0.00010 -0.00193 D142 -3.06979 0.00001 0.00021 -0.00010 0.00011 -3.06968 D143 -1.00275 0.00002 0.00007 0.00005 0.00012 -1.00263 D144 1.13472 0.00002 0.00014 0.00005 0.00019 1.13491 D145 1.11202 -0.00002 0.00021 -0.00006 0.00015 1.11217 D146 -3.10412 -0.00002 0.00007 0.00009 0.00016 -3.10397 D147 -0.96665 -0.00001 0.00014 0.00009 0.00023 -0.96642 D148 -0.99760 -0.00000 0.00016 0.00004 0.00019 -0.99741 D149 1.06944 0.00000 0.00002 0.00018 0.00020 1.06964 D150 -3.07627 0.00001 0.00009 0.00018 0.00027 -3.07600 D151 3.12464 -0.00001 0.00022 -0.00094 -0.00072 3.12392 D152 -1.06905 0.00001 0.00035 -0.00080 -0.00045 -1.06950 D153 1.04328 -0.00000 0.00002 -0.00090 -0.00088 1.04240 D154 -1.02991 -0.00002 0.00029 -0.00118 -0.00089 -1.03080 D155 1.05958 -0.00001 0.00042 -0.00104 -0.00062 1.05896 D156 -3.11127 -0.00002 0.00009 -0.00114 -0.00105 -3.11232 D157 1.05869 0.00000 0.00022 -0.00113 -0.00091 1.05777 D158 -3.13501 0.00002 0.00035 -0.00100 -0.00064 -3.13565 D159 -1.02267 0.00000 0.00002 -0.00110 -0.00108 -1.02375 D160 3.08980 -0.00001 0.00018 -0.00108 -0.00090 3.08890 D161 -1.11314 -0.00002 0.00018 -0.00125 -0.00107 -1.11420 D162 1.01069 -0.00002 0.00028 -0.00118 -0.00090 1.00979 D163 0.98432 0.00002 0.00025 -0.00093 -0.00069 0.98364 D164 3.06457 0.00001 0.00025 -0.00111 -0.00086 3.06371 D165 -1.09479 0.00002 0.00034 -0.00104 -0.00069 -1.09548 D166 -1.12287 -0.00000 0.00008 -0.00095 -0.00087 -1.12374 D167 0.95738 -0.00001 0.00008 -0.00112 -0.00104 0.95634 D168 3.08121 -0.00001 0.00018 -0.00105 -0.00087 3.08033 D169 -0.00169 0.00005 0.00024 0.00112 0.00136 -0.00033 D170 -3.13447 0.00001 -0.00004 0.00004 0.00000 -3.13447 D171 -3.13700 0.00002 0.00005 0.00061 0.00065 -3.13635 D172 0.01340 -0.00002 -0.00023 -0.00047 -0.00071 0.01269 D173 -3.13947 -0.00001 -0.00013 -0.00061 -0.00073 -3.14020 D174 -1.06438 -0.00000 -0.00006 -0.00054 -0.00060 -1.06498 D175 1.07268 -0.00001 -0.00022 -0.00062 -0.00084 1.07184 D176 1.07424 -0.00000 0.00000 -0.00058 -0.00058 1.07367 D177 -3.13385 0.00000 0.00007 -0.00051 -0.00044 -3.13429 D178 -0.99679 -0.00001 -0.00009 -0.00060 -0.00069 -0.99748 D179 -1.07168 -0.00000 -0.00008 -0.00048 -0.00056 -1.07224 D180 1.00341 0.00000 -0.00001 -0.00041 -0.00043 1.00298 D181 3.14047 -0.00001 -0.00017 -0.00050 -0.00067 3.13980 D182 -3.13784 -0.00000 -0.00009 0.00021 0.00012 -3.13772 D183 -1.05268 -0.00001 -0.00009 0.00015 0.00005 -1.05263 D184 1.06722 -0.00000 -0.00012 0.00025 0.00012 1.06734 D185 -1.05371 0.00000 -0.00020 0.00024 0.00003 -1.05368 D186 1.03145 -0.00000 -0.00021 0.00018 -0.00003 1.03141 D187 -3.13184 0.00000 -0.00024 0.00028 0.00004 -3.13180 D188 1.08475 0.00000 -0.00016 0.00019 0.00003 1.08478 D189 -3.11328 -0.00000 -0.00016 0.00013 -0.00003 -3.11331 D190 -0.99338 0.00001 -0.00019 0.00023 0.00004 -0.99334 D191 3.11758 0.00001 0.00007 0.00070 0.00077 3.11835 D192 -1.08984 0.00001 0.00018 0.00063 0.00081 -1.08903 D193 1.02551 0.00000 -0.00002 0.00061 0.00059 1.02610 D194 1.03459 -0.00000 0.00008 0.00056 0.00064 1.03524 D195 3.11036 -0.00000 0.00020 0.00049 0.00069 3.11104 D196 -1.05748 -0.00001 -0.00000 0.00047 0.00047 -1.05701 D197 -1.10449 0.00001 0.00007 0.00068 0.00074 -1.10375 D198 0.97127 0.00001 0.00018 0.00060 0.00079 0.97205 D199 3.08662 -0.00000 -0.00002 0.00059 0.00057 3.08718 D200 0.04501 -0.00000 -0.00019 -0.00015 -0.00035 0.04466 D201 -3.09167 0.00000 -0.00023 -0.00000 -0.00023 -3.09190 D202 3.12484 -0.00000 -0.00006 -0.00003 -0.00009 3.12474 D203 -0.01184 -0.00000 -0.00010 0.00012 0.00002 -0.01182 D204 3.08763 -0.00000 0.00021 0.00002 0.00024 3.08787 D205 -0.04843 -0.00000 0.00019 0.00010 0.00029 -0.04814 D206 0.01172 0.00000 0.00007 -0.00010 -0.00004 0.01168 D207 -3.12434 0.00000 0.00004 -0.00003 0.00001 -3.12432 D208 -3.13993 -0.00000 0.00008 -0.00007 0.00001 -3.13992 D209 0.00397 -0.00000 0.00006 -0.00010 -0.00003 0.00394 D210 0.00660 0.00000 0.00004 0.00008 0.00012 0.00672 D211 -3.13268 0.00000 0.00003 0.00005 0.00008 -3.13260 D212 -3.14057 0.00000 -0.00004 0.00011 0.00006 -3.14050 D213 0.00444 0.00000 0.00001 0.00006 0.00007 0.00451 D214 0.00334 0.00000 -0.00006 0.00008 0.00002 0.00336 D215 -3.13484 0.00000 -0.00001 0.00003 0.00002 -3.13482 D216 3.13463 -0.00000 -0.00003 -0.00002 -0.00005 3.13458 D217 -0.00453 -0.00000 -0.00004 -0.00004 -0.00009 -0.00462 D218 -0.00355 -0.00000 0.00002 -0.00007 -0.00005 -0.00359 D219 3.14048 -0.00000 0.00001 -0.00009 -0.00009 3.14039 D220 -0.00380 0.00000 0.00000 0.00007 0.00007 -0.00372 D221 3.13232 0.00000 0.00003 -0.00001 0.00002 3.13234 D222 3.14022 -0.00000 -0.00001 0.00005 0.00003 3.14026 D223 -0.00684 -0.00000 0.00001 -0.00003 -0.00002 -0.00686 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.009743 0.001800 NO RMS Displacement 0.002382 0.001200 NO Predicted change in Energy=-1.386667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.806313 -0.636044 0.134001 2 16 0 -1.748566 0.651762 -1.467088 3 16 0 -4.579794 0.039823 0.073708 4 16 0 -3.558046 1.323355 1.267932 5 16 0 -1.926025 0.231307 1.879349 6 7 0 1.734283 -0.367930 1.149621 7 7 0 0.720314 -1.621406 2.623223 8 7 0 1.567419 -0.800917 -1.322658 9 7 0 0.164156 -2.155801 -2.295860 10 7 0 1.438674 1.582688 -0.495842 11 7 0 0.331807 3.456072 -0.236553 12 5 0 2.140509 0.182798 -0.254124 13 6 0 0.576590 -1.061417 1.384545 14 6 0 2.560656 -0.438773 2.265839 15 1 0 3.527295 0.053962 2.299911 16 6 0 1.931431 -1.212754 3.186624 17 1 0 2.239004 -1.522238 4.179085 18 6 0 -0.108675 -2.687964 3.275720 19 6 0 -1.123855 -3.265251 2.284192 20 1 0 -1.681365 -4.062177 2.801028 21 1 0 -1.836946 -2.514228 1.917661 22 1 0 -0.594844 -3.709387 1.424973 23 6 0 -0.794894 -2.114426 4.524987 24 1 0 -1.322270 -2.927057 5.049654 25 1 0 -0.046330 -1.690511 5.215190 26 1 0 -1.518582 -1.332924 4.253766 27 6 0 0.838057 -3.835611 3.690657 28 1 0 0.226068 -4.680040 4.043144 29 1 0 1.440166 -4.171204 2.830937 30 1 0 1.513039 -3.546984 4.510176 31 6 0 0.318346 -1.338277 -1.217491 32 6 0 2.168228 -1.232630 -2.499350 33 1 0 3.164270 -0.913400 -2.790758 34 6 0 1.297129 -2.080595 -3.108189 35 1 0 1.384850 -2.641838 -4.031934 36 6 0 -1.005079 -3.016368 -2.650439 37 6 0 -2.013991 -3.081599 -1.498154 38 1 0 -2.808538 -3.785833 -1.792606 39 1 0 -1.538166 -3.457277 -0.580074 40 1 0 -2.475696 -2.105231 -1.292114 41 6 0 -1.674080 -2.439060 -3.909221 42 1 0 -2.527453 -3.076397 -4.190917 43 1 0 -2.037472 -1.418830 -3.711598 44 1 0 -0.967756 -2.413943 -4.755419 45 6 0 -0.486794 -4.441561 -2.923858 46 1 0 -1.346509 -5.096700 -3.133031 47 1 0 0.185504 -4.480687 -3.794370 48 1 0 0.047754 -4.832232 -2.042630 49 6 0 0.748252 2.331092 0.368581 50 1 0 0.534183 2.047083 1.394056 51 6 0 1.457198 2.250153 -1.706447 52 1 0 1.965568 1.831190 -2.571212 53 6 0 0.769117 3.419269 -1.552063 54 1 0 0.547717 4.217289 -2.252199 55 6 0 -0.507969 4.553255 0.343428 56 6 0 -0.813838 4.236309 1.809630 57 1 0 -1.430729 5.053169 2.211400 58 1 0 -1.376973 3.293977 1.906274 59 1 0 0.108337 4.174719 2.410183 60 6 0 0.285712 5.864490 0.235393 61 1 0 -0.317799 6.680145 0.661767 62 1 0 1.231991 5.794346 0.794431 63 1 0 0.507085 6.115036 -0.813917 64 6 0 -1.811793 4.630065 -0.468038 65 1 0 -2.450060 5.417100 -0.037666 66 1 0 -1.611781 4.888288 -1.520231 67 1 0 -2.345199 3.666747 -0.429023 68 6 0 3.752651 0.319420 -0.371139 69 6 0 4.533977 -0.857685 -0.333070 70 1 0 4.024755 -1.828423 -0.268587 71 6 0 5.930894 -0.818525 -0.369173 72 1 0 6.507659 -1.747396 -0.339739 73 6 0 6.591934 0.417391 -0.440607 74 1 0 7.684313 0.455842 -0.470221 75 6 0 5.844002 1.598908 -0.469471 76 1 0 6.351046 2.566823 -0.518462 77 6 0 4.441315 1.544993 -0.432723 78 1 0 3.879411 2.485613 -0.447623 79 16 0 -3.742885 0.378929 -1.821102 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0856444 0.0718097 0.0619651 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7399.0059086690 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186935 LenP2D= 358691. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 108 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.42D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000523 0.000098 -0.000196 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73033068. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2793. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 4448 1312. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2793. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2622 1397. Error on total polarization charges = 0.02443 SCF Done: E(RMN15L) = -4904.31077168 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186935 LenP2D= 358691. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000236269 0.000009447 -0.000101404 2 16 0.000027179 0.000074024 0.000030302 3 16 0.000002503 0.000012191 -0.000025168 4 16 -0.000031795 -0.000066716 -0.000005082 5 16 0.000089739 0.000033742 0.000037053 6 7 -0.000037500 0.000039002 0.000021629 7 7 0.000025723 0.000021497 -0.000067359 8 7 -0.000004583 0.000017304 0.000001046 9 7 0.000037040 0.000059887 -0.000031212 10 7 -0.000052884 0.000108844 -0.000015298 11 7 0.000025614 -0.000008115 0.000008617 12 5 0.000076022 -0.000043453 -0.000010245 13 6 0.000062744 0.000026707 0.000082942 14 6 0.000001496 -0.000023982 -0.000044593 15 1 0.000003428 0.000022497 -0.000011949 16 6 0.000010692 -0.000036137 0.000029470 17 1 -0.000007099 0.000018728 0.000010023 18 6 -0.000031428 -0.000008380 0.000009854 19 6 0.000025580 0.000001990 0.000032848 20 1 -0.000000136 -0.000000442 -0.000000187 21 1 -0.000000677 -0.000014055 -0.000023514 22 1 -0.000004449 -0.000010272 -0.000005875 23 6 0.000032586 -0.000000934 -0.000020374 24 1 -0.000007303 0.000003656 0.000021092 25 1 0.000002366 0.000001583 -0.000001277 26 1 -0.000003387 -0.000007411 0.000001496 27 6 -0.000010247 -0.000018662 0.000008709 28 1 0.000001572 0.000001655 0.000001601 29 1 0.000010373 0.000001732 -0.000000793 30 1 -0.000001935 0.000005863 -0.000003586 31 6 0.000031700 -0.000082718 0.000060644 32 6 -0.000027966 0.000037390 0.000013073 33 1 0.000022664 0.000007405 -0.000008721 34 6 -0.000032880 -0.000032939 0.000015296 35 1 0.000020137 -0.000018770 0.000011571 36 6 -0.000005460 -0.000044187 0.000009425 37 6 0.000013508 0.000010504 0.000019978 38 1 -0.000010918 -0.000007116 -0.000004688 39 1 -0.000017526 0.000009431 0.000016163 40 1 -0.000017741 0.000004108 -0.000017608 41 6 0.000007151 0.000008742 0.000002734 42 1 0.000001337 0.000004462 0.000010106 43 1 0.000000448 -0.000014379 -0.000006263 44 1 0.000013178 0.000006328 -0.000003815 45 6 -0.000023504 0.000018562 -0.000022820 46 1 -0.000002913 0.000009723 -0.000010548 47 1 0.000025564 -0.000003740 -0.000022033 48 1 0.000010008 0.000001922 0.000001098 49 6 0.000012021 -0.000048889 -0.000026445 50 1 -0.000011419 0.000016619 0.000013047 51 6 0.000005491 -0.000056381 0.000013635 52 1 0.000010482 -0.000004198 0.000000013 53 6 -0.000025092 0.000023206 -0.000005138 54 1 0.000004095 0.000003720 -0.000021642 55 6 -0.000021107 -0.000025064 -0.000003701 56 6 0.000011716 -0.000004720 -0.000004784 57 1 0.000006573 0.000001299 -0.000002154 58 1 -0.000002459 0.000000251 0.000008450 59 1 0.000000315 0.000016460 0.000007328 60 6 0.000006155 -0.000009441 0.000009646 61 1 -0.000008485 -0.000001875 -0.000005110 62 1 0.000000024 0.000012156 -0.000000642 63 1 -0.000002154 0.000000791 -0.000008775 64 6 -0.000003805 0.000021016 -0.000004799 65 1 0.000004453 0.000007792 -0.000001845 66 1 0.000012127 -0.000001264 -0.000014058 67 1 0.000000475 -0.000012776 0.000017730 68 6 -0.000007937 -0.000018538 0.000017431 69 6 -0.000006491 0.000000463 -0.000020589 70 1 -0.000000553 -0.000010706 0.000017447 71 6 -0.000009009 -0.000001304 -0.000015650 72 1 0.000014050 0.000006414 0.000017540 73 6 -0.000009273 -0.000013420 0.000008191 74 1 0.000013812 0.000014392 -0.000005121 75 6 -0.000006940 -0.000016572 0.000014063 76 1 -0.000000863 0.000009835 -0.000018524 77 6 0.000015474 0.000014532 0.000001602 78 1 -0.000012365 -0.000002354 -0.000013419 79 16 -0.000001066 -0.000057963 0.000033917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236269 RMS 0.000029116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071177 RMS 0.000017655 Search for a local minimum. Step number 50 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= -1.79D-06 DEPred=-1.39D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 8.7382D-01 3.5502D-02 Trust test= 1.29D+00 RLast= 1.18D-02 DXMaxT set to 5.20D-01 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 1 1 1 1 1 1 -1 1 1 0 1 -1 1 0 -1 1 -1 0 0 0 ITU= -1 1 -1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00264 0.00315 0.00328 0.00344 0.00410 Eigenvalues --- 0.00420 0.00432 0.00480 0.00536 0.00565 Eigenvalues --- 0.00715 0.00869 0.00928 0.00979 0.01245 Eigenvalues --- 0.01323 0.01433 0.01512 0.01545 0.01711 Eigenvalues --- 0.01785 0.02002 0.02048 0.02137 0.02214 Eigenvalues --- 0.02241 0.02246 0.02256 0.02279 0.02295 Eigenvalues --- 0.02327 0.02380 0.02472 0.02487 0.02509 Eigenvalues --- 0.02541 0.02591 0.02595 0.02611 0.02728 Eigenvalues --- 0.02837 0.03445 0.04118 0.04151 0.04383 Eigenvalues --- 0.04635 0.04842 0.04992 0.05283 0.05360 Eigenvalues --- 0.05439 0.05463 0.05493 0.05503 0.05573 Eigenvalues --- 0.05580 0.05597 0.05610 0.05654 0.05680 Eigenvalues --- 0.05747 0.05770 0.05789 0.05810 0.05858 Eigenvalues --- 0.05868 0.05891 0.05919 0.05948 0.06046 Eigenvalues --- 0.06134 0.06234 0.06528 0.06644 0.07466 Eigenvalues --- 0.07723 0.08643 0.09624 0.11023 0.11505 Eigenvalues --- 0.12810 0.13878 0.14774 0.15153 0.15499 Eigenvalues --- 0.15570 0.15724 0.15815 0.15853 0.15898 Eigenvalues --- 0.15947 0.15959 0.15968 0.15983 0.15992 Eigenvalues --- 0.15996 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16007 0.16011 Eigenvalues --- 0.16012 0.16021 0.16023 0.16027 0.16033 Eigenvalues --- 0.16052 0.16061 0.16069 0.16133 0.16169 Eigenvalues --- 0.16201 0.16320 0.16434 0.16548 0.16762 Eigenvalues --- 0.17045 0.17196 0.17774 0.18088 0.18908 Eigenvalues --- 0.20552 0.20781 0.21783 0.22007 0.22035 Eigenvalues --- 0.22505 0.22931 0.22999 0.23458 0.23492 Eigenvalues --- 0.23702 0.23842 0.24284 0.24697 0.25182 Eigenvalues --- 0.25552 0.26118 0.26413 0.27446 0.28062 Eigenvalues --- 0.28827 0.29188 0.29247 0.29339 0.29837 Eigenvalues --- 0.29958 0.30092 0.30223 0.30461 0.30746 Eigenvalues --- 0.31149 0.32169 0.32569 0.33408 0.34539 Eigenvalues --- 0.35228 0.38354 0.40969 0.41412 0.42213 Eigenvalues --- 0.42876 0.44380 0.44444 0.46564 0.46787 Eigenvalues --- 0.47436 0.48008 0.48309 0.48653 0.49324 Eigenvalues --- 0.49824 0.50766 0.50988 0.51058 0.51147 Eigenvalues --- 0.51259 0.51306 0.51315 0.51330 0.51342 Eigenvalues --- 0.51350 0.51356 0.51370 0.51387 0.51392 Eigenvalues --- 0.51397 0.51413 0.51433 0.51444 0.51466 Eigenvalues --- 0.51467 0.51493 0.51538 0.51551 0.51683 Eigenvalues --- 0.51759 0.51801 0.51882 0.53581 0.54100 Eigenvalues --- 0.54383 0.56174 0.56503 0.57348 0.57604 Eigenvalues --- 0.57627 0.57642 0.57654 0.57670 0.57695 Eigenvalues --- 0.57707 0.57731 0.57748 0.57816 0.57899 Eigenvalues --- 0.58573 0.69547 0.89460 0.98884 1.19308 Eigenvalues --- 9.23775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 RFO step: Lambda=-8.82165168D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25460 -0.08578 -0.21250 -0.00612 0.06398 RFO-DIIS coefs: -0.01418 Iteration 1 RMS(Cart)= 0.00094579 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27169 -0.00006 -0.00022 -0.00046 -0.00069 4.27100 R2 4.24760 -0.00006 -0.00069 -0.00011 -0.00080 4.24679 R3 3.61389 0.00002 0.00004 0.00015 0.00020 3.61409 R4 3.57779 0.00006 0.00025 0.00026 0.00051 3.57829 R5 3.86220 0.00006 0.00059 -0.00017 0.00041 3.86262 R6 3.83461 -0.00002 -0.00009 -0.00008 -0.00017 3.83444 R7 3.88654 0.00007 0.00018 0.00005 0.00023 3.88677 R8 2.95113 0.00004 0.00003 0.00009 0.00012 2.95125 R9 2.58856 0.00002 -0.00001 -0.00001 -0.00002 2.58854 R10 2.62791 -0.00001 -0.00002 -0.00002 -0.00004 2.62787 R11 2.58317 -0.00007 -0.00003 -0.00008 -0.00011 2.58306 R12 2.63969 -0.00001 -0.00002 0.00002 -0.00000 2.63968 R13 2.83492 0.00003 -0.00003 0.00014 0.00011 2.83503 R14 2.95057 -0.00001 0.00014 -0.00014 -0.00000 2.95057 R15 2.57724 0.00004 0.00003 0.00003 0.00007 2.57731 R16 2.62662 -0.00000 -0.00005 0.00001 -0.00004 2.62658 R17 2.57378 -0.00002 0.00006 -0.00001 0.00005 2.57383 R18 2.63829 -0.00004 -0.00001 -0.00008 -0.00009 2.63820 R19 2.82412 -0.00002 0.00006 -0.00001 0.00005 2.82417 R20 2.99430 0.00003 0.00003 0.00003 0.00006 2.99436 R21 2.52405 -0.00001 -0.00003 -0.00000 -0.00003 2.52402 R22 2.61262 0.00003 0.00002 0.00004 0.00005 2.61267 R23 2.53899 0.00000 -0.00001 0.00000 -0.00001 2.53898 R24 2.62064 -0.00002 -0.00001 -0.00002 -0.00003 2.62060 R25 2.83170 -0.00001 0.00006 -0.00001 0.00005 2.83175 R26 3.06541 -0.00002 0.00004 -0.00013 -0.00010 3.06532 R27 2.05132 0.00002 0.00002 0.00006 0.00008 2.05141 R28 2.56531 0.00004 0.00000 0.00007 0.00007 2.56538 R29 2.04873 0.00002 0.00001 0.00006 0.00007 2.04880 R30 2.89503 0.00003 0.00008 0.00001 0.00009 2.89513 R31 2.90337 -0.00002 0.00002 -0.00008 -0.00006 2.90330 R32 2.91874 -0.00000 0.00002 -0.00005 -0.00002 2.91871 R33 2.08130 0.00000 -0.00004 0.00005 0.00002 2.08131 R34 2.07602 0.00003 0.00004 0.00006 0.00010 2.07612 R35 2.08330 -0.00000 -0.00008 0.00005 -0.00004 2.08327 R36 2.08193 0.00002 -0.00002 0.00007 0.00005 2.08199 R37 2.08422 0.00000 -0.00000 0.00003 0.00003 2.08424 R38 2.07701 0.00001 -0.00002 0.00005 0.00003 2.07703 R39 2.08028 0.00000 -0.00001 0.00003 0.00002 2.08030 R40 2.08237 0.00001 0.00000 0.00004 0.00005 2.08241 R41 2.07914 0.00001 -0.00006 0.00006 0.00000 2.07915 R42 2.05183 0.00002 0.00002 0.00006 0.00008 2.05191 R43 2.56929 0.00002 -0.00001 0.00003 0.00002 2.56932 R44 2.04928 0.00003 0.00001 0.00006 0.00008 2.04935 R45 2.89685 0.00003 0.00000 0.00007 0.00007 2.89692 R46 2.90636 -0.00000 0.00001 0.00000 0.00001 2.90637 R47 2.91199 -0.00003 0.00001 -0.00010 -0.00009 2.91190 R48 2.08209 0.00000 -0.00002 0.00005 0.00002 2.08211 R49 2.07905 0.00002 -0.00006 0.00007 0.00001 2.07906 R50 2.07777 0.00002 -0.00001 0.00007 0.00007 2.07784 R51 2.08196 0.00000 -0.00001 0.00003 0.00002 2.08198 R52 2.08040 0.00000 -0.00002 0.00002 0.00000 2.08040 R53 2.08348 0.00001 -0.00000 0.00007 0.00006 2.08355 R54 2.08048 -0.00001 -0.00003 0.00002 -0.00001 2.08046 R55 2.07982 0.00003 -0.00003 0.00008 0.00004 2.07987 R56 2.08293 0.00000 -0.00003 0.00005 0.00002 2.08294 R57 2.05110 0.00002 0.00005 0.00005 0.00009 2.05120 R58 2.05432 0.00001 0.00001 0.00004 0.00006 2.05438 R59 2.58010 0.00001 0.00002 0.00002 0.00005 2.58014 R60 2.04933 0.00002 0.00003 0.00005 0.00008 2.04940 R61 2.89305 -0.00000 0.00001 -0.00002 -0.00000 2.89304 R62 2.90363 0.00001 -0.00001 0.00002 0.00001 2.90364 R63 2.90572 -0.00002 0.00002 -0.00005 -0.00003 2.90568 R64 2.07804 -0.00000 -0.00002 0.00002 0.00001 2.07805 R65 2.08252 0.00001 -0.00004 0.00006 0.00002 2.08254 R66 2.08287 0.00002 -0.00001 0.00006 0.00005 2.08292 R67 2.07983 0.00001 -0.00001 0.00004 0.00004 2.07986 R68 2.08118 0.00001 -0.00000 0.00005 0.00005 2.08123 R69 2.08113 0.00000 -0.00001 0.00004 0.00003 2.08116 R70 2.08044 -0.00000 -0.00003 0.00003 -0.00000 2.08044 R71 2.08196 0.00002 -0.00001 0.00006 0.00005 2.08200 R72 2.08215 0.00002 0.00002 0.00006 0.00008 2.08223 R73 2.67080 -0.00001 -0.00000 -0.00001 -0.00001 2.67079 R74 2.65913 0.00001 0.00002 0.00001 0.00003 2.65917 R75 2.07509 0.00002 0.00000 0.00006 0.00007 2.07515 R76 2.64171 0.00001 0.00001 0.00001 0.00002 2.64172 R77 2.06692 0.00002 0.00002 0.00006 0.00008 2.06700 R78 2.65207 0.00000 -0.00002 0.00002 0.00000 2.65207 R79 2.06633 0.00002 0.00001 0.00006 0.00007 2.06641 R80 2.64306 0.00001 -0.00001 0.00003 0.00002 2.64309 R81 2.06694 0.00002 0.00001 0.00006 0.00007 2.06701 R82 2.65356 -0.00001 -0.00001 -0.00000 -0.00002 2.65354 R83 2.07072 0.00002 0.00000 0.00007 0.00007 2.07078 A1 1.69361 -0.00002 0.00037 -0.00015 0.00022 1.69382 A2 2.67103 0.00004 0.00045 -0.00004 0.00041 2.67144 A3 1.52409 0.00004 0.00001 0.00011 0.00012 1.52422 A4 1.50905 0.00004 -0.00006 0.00021 0.00015 1.50920 A5 1.52551 -0.00004 -0.00007 -0.00015 -0.00022 1.52529 A6 2.04135 -0.00006 0.00005 -0.00001 0.00004 2.04140 A7 1.81178 0.00003 -0.00010 0.00011 0.00002 1.81180 A8 1.94911 -0.00001 -0.00006 -0.00012 -0.00018 1.94893 A9 2.15620 -0.00001 -0.00003 -0.00016 -0.00019 2.15601 A10 2.19554 0.00001 -0.00001 0.00013 0.00012 2.19566 A11 1.91641 -0.00000 -0.00003 0.00004 0.00001 1.91642 A12 1.91431 0.00002 0.00003 -0.00003 -0.00000 1.91431 A13 2.24885 -0.00007 -0.00005 -0.00016 -0.00021 2.24865 A14 2.10793 0.00005 0.00003 0.00015 0.00018 2.10811 A15 2.13132 0.00003 0.00002 0.00009 0.00011 2.13143 A16 2.23494 -0.00003 -0.00001 -0.00016 -0.00017 2.23477 A17 1.91642 0.00001 -0.00000 0.00006 0.00006 1.91649 A18 1.91397 0.00004 -0.00005 0.00013 0.00008 1.91406 A19 2.24218 0.00001 0.00003 0.00003 0.00005 2.24224 A20 2.12690 -0.00004 0.00002 -0.00015 -0.00014 2.12676 A21 2.24626 0.00007 0.00017 0.00003 0.00019 2.24646 A22 2.15817 -0.00005 -0.00019 0.00000 -0.00018 2.15798 A23 1.87875 -0.00001 0.00002 -0.00003 -0.00001 1.87874 A24 1.88313 0.00002 -0.00001 0.00003 0.00002 1.88315 A25 2.22996 -0.00001 0.00004 -0.00008 -0.00005 2.22991 A26 2.16919 -0.00001 -0.00004 0.00005 0.00002 2.16920 A27 1.87286 -0.00003 -0.00004 -0.00004 -0.00008 1.87278 A28 1.91078 0.00004 -0.00013 0.00007 -0.00005 1.91072 A29 1.93164 0.00000 0.00002 0.00004 0.00007 1.93170 A30 1.86465 0.00003 0.00011 0.00001 0.00012 1.86477 A31 1.94816 -0.00000 0.00004 -0.00010 -0.00006 1.94810 A32 1.93348 -0.00004 -0.00001 0.00001 0.00001 1.93349 A33 1.96752 0.00003 -0.00015 0.00010 -0.00005 1.96747 A34 2.43366 -0.00004 0.00012 -0.00018 -0.00006 2.43360 A35 1.84829 0.00001 0.00001 0.00003 0.00003 1.84832 A36 2.13086 0.00001 0.00002 0.00006 0.00008 2.13093 A37 1.87345 -0.00002 0.00004 -0.00009 -0.00005 1.87340 A38 2.27873 0.00000 -0.00006 0.00003 -0.00003 2.27870 A39 1.87036 -0.00001 -0.00004 0.00005 0.00001 1.87036 A40 2.13139 0.00001 0.00010 -0.00003 0.00008 2.13147 A41 2.28127 -0.00000 -0.00006 -0.00002 -0.00008 2.28119 A42 1.93112 -0.00001 -0.00016 0.00011 -0.00004 1.93108 A43 1.91248 -0.00000 0.00001 0.00001 0.00002 1.91250 A44 1.88220 0.00001 -0.00003 0.00004 0.00001 1.88222 A45 1.95084 0.00001 0.00009 -0.00003 0.00006 1.95090 A46 1.87555 -0.00000 0.00002 -0.00005 -0.00003 1.87553 A47 1.90997 -0.00000 0.00005 -0.00009 -0.00004 1.90993 A48 1.88008 0.00000 -0.00004 0.00006 0.00003 1.88011 A49 1.96976 -0.00000 0.00015 -0.00014 0.00002 1.96977 A50 1.91586 0.00001 -0.00010 0.00008 -0.00002 1.91584 A51 1.89932 0.00000 -0.00001 0.00002 0.00001 1.89933 A52 1.89350 -0.00000 -0.00001 0.00005 0.00004 1.89354 A53 1.90377 -0.00001 0.00001 -0.00007 -0.00007 1.90370 A54 1.90253 0.00000 -0.00008 0.00007 -0.00001 1.90252 A55 1.92750 -0.00000 0.00002 -0.00006 -0.00004 1.92746 A56 1.93785 0.00000 -0.00001 0.00000 -0.00001 1.93784 A57 1.88638 -0.00000 0.00002 -0.00002 -0.00000 1.88638 A58 1.90371 -0.00000 -0.00002 0.00003 0.00001 1.90371 A59 1.90500 0.00000 0.00007 -0.00001 0.00005 1.90506 A60 1.89150 0.00000 -0.00005 0.00007 0.00002 1.89152 A61 1.93010 0.00000 0.00003 -0.00002 0.00001 1.93011 A62 1.96192 -0.00001 -0.00002 -0.00005 -0.00006 1.96185 A63 1.89649 -0.00000 0.00000 0.00003 0.00003 1.89652 A64 1.87946 0.00000 0.00002 0.00000 0.00002 1.87948 A65 1.90266 0.00000 0.00002 -0.00003 -0.00002 1.90264 A66 2.04087 0.00000 -0.00015 -0.00002 -0.00017 2.04070 A67 2.37543 0.00003 0.00023 0.00011 0.00034 2.37577 A68 1.85369 -0.00003 0.00000 -0.00012 -0.00011 1.85358 A69 2.13225 0.00001 0.00006 0.00006 0.00012 2.13237 A70 1.87116 -0.00001 0.00001 -0.00002 -0.00001 1.87115 A71 2.27960 -0.00001 -0.00007 -0.00004 -0.00011 2.27950 A72 1.86814 -0.00001 0.00004 -0.00005 -0.00001 1.86813 A73 2.13341 -0.00001 0.00005 -0.00001 0.00005 2.13345 A74 2.28155 0.00001 -0.00009 0.00005 -0.00004 2.28151 A75 1.94023 -0.00001 -0.00005 0.00003 -0.00002 1.94020 A76 1.89480 0.00002 -0.00003 0.00008 0.00005 1.89485 A77 1.88760 -0.00003 0.00005 -0.00025 -0.00021 1.88740 A78 1.92294 0.00000 0.00011 0.00017 0.00028 1.92322 A79 1.89165 0.00003 -0.00001 0.00020 0.00019 1.89184 A80 1.92650 -0.00002 -0.00007 -0.00023 -0.00030 1.92620 A81 1.87647 0.00001 -0.00001 0.00008 0.00008 1.87654 A82 1.93600 0.00002 -0.00010 0.00015 0.00005 1.93605 A83 1.95999 -0.00001 0.00003 -0.00011 -0.00008 1.95992 A84 1.89299 -0.00001 0.00004 -0.00000 0.00004 1.89303 A85 1.89109 -0.00001 -0.00007 -0.00003 -0.00010 1.89099 A86 1.90547 -0.00001 0.00011 -0.00010 0.00001 1.90548 A87 1.90610 -0.00002 0.00011 -0.00015 -0.00004 1.90606 A88 1.92253 0.00003 0.00001 0.00017 0.00017 1.92270 A89 1.93698 -0.00001 -0.00022 -0.00001 -0.00023 1.93676 A90 1.90321 -0.00000 0.00006 -0.00001 0.00005 1.90326 A91 1.88932 0.00001 0.00010 -0.00003 0.00007 1.88939 A92 1.90512 -0.00000 -0.00006 0.00003 -0.00002 1.90510 A93 1.89804 -0.00001 -0.00006 -0.00006 -0.00012 1.89792 A94 1.95916 -0.00002 0.00002 -0.00008 -0.00006 1.95910 A95 1.92737 0.00002 0.00006 0.00010 0.00016 1.92753 A96 1.88134 0.00001 -0.00006 0.00001 -0.00005 1.88129 A97 1.89620 0.00000 0.00004 0.00001 0.00005 1.89625 A98 1.90024 0.00000 -0.00001 0.00002 0.00001 1.90024 A99 1.91547 0.00000 0.00001 0.00001 0.00002 1.91549 A100 2.17340 -0.00000 -0.00008 0.00000 -0.00008 2.17332 A101 2.19381 0.00000 0.00007 -0.00001 0.00006 2.19388 A102 2.11385 -0.00000 0.00010 -0.00003 0.00007 2.11392 A103 1.88350 0.00000 -0.00004 0.00002 -0.00002 1.88349 A104 2.28582 -0.00000 -0.00006 0.00001 -0.00005 2.28576 A105 1.86388 -0.00001 0.00002 -0.00003 -0.00001 1.86387 A106 2.12766 0.00001 0.00006 0.00001 0.00007 2.12772 A107 2.29162 0.00000 -0.00007 0.00001 -0.00006 2.29156 A108 1.90823 -0.00001 -0.00007 -0.00005 -0.00012 1.90811 A109 1.88404 0.00001 0.00000 0.00002 0.00002 1.88406 A110 1.88338 -0.00000 0.00006 -0.00001 0.00005 1.88344 A111 1.92539 -0.00000 -0.00007 0.00002 -0.00004 1.92535 A112 1.92448 0.00002 0.00005 0.00003 0.00008 1.92456 A113 1.93720 -0.00001 0.00002 -0.00002 -0.00000 1.93720 A114 1.88410 -0.00001 0.00008 -0.00007 0.00001 1.88411 A115 1.94240 0.00001 0.00000 0.00002 0.00002 1.94242 A116 1.94576 0.00001 -0.00010 0.00006 -0.00004 1.94571 A117 1.89282 0.00000 0.00001 0.00003 0.00004 1.89286 A118 1.88788 0.00000 0.00006 -0.00003 0.00002 1.88790 A119 1.90919 -0.00001 -0.00004 0.00000 -0.00004 1.90915 A120 1.89859 -0.00000 -0.00006 0.00000 -0.00006 1.89853 A121 1.93241 0.00000 -0.00005 0.00005 0.00000 1.93241 A122 1.94440 0.00001 0.00008 0.00001 0.00009 1.94448 A123 1.89833 -0.00000 0.00002 -0.00002 -0.00000 1.89833 A124 1.88677 -0.00001 -0.00002 -0.00002 -0.00004 1.88673 A125 1.90226 -0.00000 0.00003 -0.00002 0.00001 1.90227 A126 1.89759 -0.00001 -0.00004 -0.00007 -0.00011 1.89748 A127 1.94097 -0.00001 -0.00004 -0.00002 -0.00006 1.94091 A128 1.92638 0.00001 0.00001 0.00007 0.00008 1.92646 A129 1.88708 0.00000 0.00006 -0.00004 0.00002 1.88710 A130 1.90764 0.00000 0.00009 -0.00001 0.00008 1.90772 A131 1.90352 0.00000 -0.00008 0.00006 -0.00001 1.90351 A132 2.06841 -0.00001 0.00005 -0.00003 0.00002 2.06843 A133 2.16868 0.00001 -0.00002 0.00000 -0.00002 2.16867 A134 2.04430 0.00000 -0.00005 0.00004 -0.00000 2.04430 A135 2.07315 -0.00000 -0.00001 0.00001 -0.00000 2.07314 A136 2.12751 0.00000 0.00003 -0.00002 0.00001 2.12752 A137 2.08252 0.00000 -0.00001 0.00001 -0.00001 2.08251 A138 2.09723 0.00000 0.00001 -0.00002 -0.00000 2.09723 A139 2.09055 -0.00000 0.00000 -0.00001 -0.00001 2.09054 A140 2.09540 0.00000 -0.00001 0.00003 0.00001 2.09542 A141 2.09775 0.00000 -0.00000 0.00001 0.00000 2.09776 A142 2.08645 0.00000 -0.00001 0.00001 -0.00000 2.08645 A143 2.09898 -0.00000 0.00001 -0.00001 -0.00000 2.09897 A144 2.09506 -0.00000 -0.00000 0.00000 0.00000 2.09506 A145 2.09578 0.00000 0.00000 0.00000 0.00001 2.09579 A146 2.09234 -0.00000 -0.00000 -0.00001 -0.00001 2.09233 A147 2.12170 -0.00000 0.00002 -0.00003 -0.00001 2.12170 A148 2.09125 0.00000 0.00001 -0.00000 0.00001 2.09125 A149 2.07022 -0.00000 -0.00003 0.00003 -0.00000 2.07022 A150 3.21770 0.00002 0.00038 -0.00004 0.00034 3.21804 A151 3.05428 0.00004 0.00042 0.00005 0.00048 3.05476 D1 -1.15708 0.00000 0.00021 -0.00039 -0.00018 -1.15726 D2 -2.83360 -0.00007 -0.00054 -0.00054 -0.00108 -2.83468 D3 2.07182 -0.00004 -0.00021 -0.00044 -0.00065 2.07117 D4 0.26916 -0.00004 -0.00030 0.00041 0.00011 0.26927 D5 2.94206 0.00000 0.00019 0.00039 0.00057 2.94264 D6 -0.27896 0.00002 0.00073 0.00025 0.00098 -0.27798 D7 2.53310 0.00002 0.00060 0.00004 0.00064 2.53374 D8 -1.99949 -0.00003 -0.00008 0.00018 0.00010 -1.99939 D9 0.81257 -0.00002 -0.00020 -0.00003 -0.00024 0.81234 D10 1.09847 0.00001 0.00042 0.00021 0.00063 1.09910 D11 -2.37266 0.00002 0.00029 -0.00000 0.00029 -2.37236 D12 1.71029 0.00005 0.00042 0.00017 0.00059 1.71088 D13 -1.22864 0.00003 -0.00023 0.00039 0.00016 -1.22848 D14 -0.96966 0.00001 -0.00005 0.00020 0.00015 -0.96951 D15 2.37460 -0.00001 -0.00070 0.00042 -0.00028 2.37432 D16 0.93156 -0.00007 0.00021 -0.00022 -0.00001 0.93154 D17 -0.55532 0.00001 0.00020 0.00008 0.00029 -0.55503 D18 1.46221 0.00005 0.00024 0.00012 0.00036 1.46256 D19 -2.68483 0.00002 0.00016 0.00021 0.00037 -2.68446 D20 2.38163 -0.00001 -0.00031 0.00018 -0.00013 2.38151 D21 -1.88402 0.00003 -0.00027 0.00021 -0.00006 -1.88408 D22 0.25212 0.00001 -0.00035 0.00030 -0.00004 0.25208 D23 -0.45178 -0.00002 -0.00047 -0.00033 -0.00079 -0.45257 D24 2.91039 -0.00002 -0.00041 -0.00014 -0.00055 2.90984 D25 2.86591 -0.00001 -0.00003 -0.00042 -0.00045 2.86546 D26 -0.05510 -0.00000 0.00002 -0.00024 -0.00021 -0.05531 D27 0.19468 0.00001 0.00031 0.00026 0.00057 0.19526 D28 -2.93017 0.00002 0.00044 0.00040 0.00083 -2.92934 D29 -3.12792 -0.00000 -0.00014 0.00032 0.00018 -3.12773 D30 0.03041 0.00001 -0.00002 0.00046 0.00044 0.03086 D31 -2.76683 -0.00001 0.00013 0.00011 0.00024 -2.76659 D32 0.05922 0.00000 -0.00002 -0.00007 -0.00009 0.05913 D33 0.54297 -0.00001 0.00009 0.00038 0.00046 0.54343 D34 -2.91417 0.00000 -0.00006 0.00019 0.00013 -2.91404 D35 -0.04167 0.00000 0.00001 0.00036 0.00037 -0.04131 D36 3.11770 0.00000 0.00010 -0.00001 0.00008 3.11778 D37 2.94758 -0.00001 0.00004 0.00008 0.00012 2.94771 D38 -0.17623 -0.00001 0.00013 -0.00029 -0.00016 -0.17639 D39 0.12655 0.00000 0.00067 -0.00035 0.00031 0.12686 D40 -2.03229 -0.00000 0.00064 -0.00040 0.00024 -2.03205 D41 2.17324 0.00000 0.00059 -0.00032 0.00027 2.17351 D42 -2.83053 0.00001 0.00062 -0.00004 0.00058 -2.82995 D43 1.29381 0.00000 0.00060 -0.00009 0.00051 1.29432 D44 -0.78384 0.00001 0.00055 -0.00001 0.00053 -0.78331 D45 0.72613 0.00000 0.00018 0.00032 0.00049 0.72662 D46 -1.32179 -0.00004 0.00029 0.00024 0.00053 -1.32125 D47 2.84530 -0.00001 0.00020 0.00028 0.00049 2.84578 D48 -2.45302 0.00002 0.00045 0.00006 0.00051 -2.45251 D49 1.78225 -0.00002 0.00056 -0.00001 0.00055 1.78280 D50 -0.33385 0.00000 0.00048 0.00003 0.00051 -0.33334 D51 0.16408 -0.00001 -0.00020 -0.00036 -0.00056 0.16352 D52 -3.12337 0.00001 0.00030 -0.00049 -0.00019 -3.12356 D53 -2.94608 -0.00002 -0.00043 -0.00014 -0.00057 -2.94665 D54 0.04965 -0.00000 0.00007 -0.00028 -0.00021 0.04945 D55 0.01842 -0.00001 -0.00036 0.00047 0.00011 0.01853 D56 -3.14125 -0.00001 -0.00035 0.00054 0.00019 -3.14107 D57 3.12621 0.00001 -0.00012 0.00024 0.00013 3.12633 D58 -0.03347 0.00001 -0.00011 0.00032 0.00021 -0.03326 D59 2.90635 0.00001 0.00058 -0.00007 0.00051 2.90686 D60 -0.04726 -0.00000 -0.00001 0.00013 0.00012 -0.04714 D61 -0.21786 0.00001 0.00070 -0.00033 0.00037 -0.21749 D62 3.11172 -0.00001 0.00011 -0.00014 -0.00002 3.11170 D63 0.02741 0.00001 -0.00006 0.00006 0.00001 0.02741 D64 -3.12727 -0.00000 0.00004 -0.00021 -0.00017 -3.12744 D65 -3.13021 0.00002 -0.00017 0.00031 0.00014 -3.13007 D66 -0.00171 0.00000 -0.00008 0.00004 -0.00003 -0.00174 D67 -0.16910 0.00000 -0.00096 0.00018 -0.00078 -0.16988 D68 1.94878 0.00002 -0.00088 0.00046 -0.00042 1.94837 D69 -2.24381 -0.00002 -0.00095 0.00008 -0.00087 -2.24467 D70 2.99177 -0.00001 -0.00082 -0.00012 -0.00094 2.99083 D71 -1.17353 0.00001 -0.00074 0.00016 -0.00058 -1.17411 D72 0.91706 -0.00002 -0.00081 -0.00022 -0.00103 0.91603 D73 0.15344 0.00000 -0.00034 -0.00005 -0.00039 0.15306 D74 2.17619 0.00000 -0.00039 -0.00005 -0.00044 2.17575 D75 -1.98160 0.00000 -0.00028 -0.00016 -0.00044 -1.98204 D76 -2.99231 0.00001 0.00015 0.00038 0.00053 -2.99178 D77 -0.96956 0.00001 0.00010 0.00038 0.00048 -0.96908 D78 1.15584 0.00000 0.00021 0.00027 0.00048 1.15631 D79 3.13012 -0.00002 0.00040 0.00009 0.00049 3.13061 D80 -0.04400 0.00000 0.00044 0.00019 0.00063 -0.04337 D81 -0.00784 -0.00002 -0.00003 -0.00029 -0.00031 -0.00815 D82 3.10122 -0.00000 0.00001 -0.00018 -0.00017 3.10105 D83 0.00345 0.00000 -0.00049 -0.00014 -0.00064 0.00281 D84 -3.13323 0.00002 -0.00035 0.00003 -0.00031 -3.13355 D85 -3.14155 0.00001 -0.00009 0.00021 0.00012 -3.14144 D86 0.00495 0.00002 0.00006 0.00038 0.00044 0.00539 D87 0.00766 0.00001 -0.00001 0.00008 0.00007 0.00773 D88 -3.10093 -0.00001 -0.00005 -0.00002 -0.00007 -3.10100 D89 3.10466 0.00001 -0.00024 0.00012 -0.00013 3.10453 D90 -0.00393 -0.00001 -0.00028 0.00001 -0.00027 -0.00420 D91 -0.00439 0.00001 0.00005 0.00016 0.00020 -0.00419 D92 3.13061 0.00001 0.00030 0.00005 0.00035 3.13095 D93 -3.10332 0.00000 0.00027 0.00013 0.00040 -3.10292 D94 0.03168 0.00000 0.00052 0.00002 0.00054 0.03222 D95 0.03261 -0.00000 0.00092 -0.00050 0.00042 0.03304 D96 2.12750 -0.00001 0.00080 -0.00048 0.00032 2.12782 D97 -2.06078 -0.00001 0.00086 -0.00050 0.00036 -2.06042 D98 3.12284 0.00000 0.00065 -0.00046 0.00019 3.12303 D99 -1.06546 -0.00000 0.00053 -0.00044 0.00009 -1.06538 D100 1.02944 -0.00001 0.00059 -0.00046 0.00013 1.02957 D101 1.14090 -0.00002 -0.00060 -0.00004 -0.00064 1.14026 D102 -1.93445 -0.00002 -0.00040 -0.00037 -0.00078 -1.93522 D103 -0.94383 0.00002 -0.00060 0.00005 -0.00055 -0.94438 D104 2.26401 0.00002 -0.00040 -0.00028 -0.00068 2.26333 D105 -3.01945 0.00000 -0.00075 0.00009 -0.00066 -3.02011 D106 0.18838 0.00000 -0.00056 -0.00024 -0.00079 0.18759 D107 0.00670 -0.00001 0.00000 -0.00049 -0.00048 0.00621 D108 3.12843 -0.00001 -0.00009 -0.00007 -0.00017 3.12826 D109 -3.11622 0.00000 0.00014 -0.00033 -0.00020 -3.11642 D110 0.00550 0.00000 0.00004 0.00008 0.00012 0.00562 D111 3.11008 0.00000 -0.00064 0.00047 -0.00017 3.10991 D112 -1.07605 0.00001 -0.00059 0.00046 -0.00013 -1.07619 D113 1.05153 -0.00000 -0.00055 0.00033 -0.00022 1.05131 D114 -1.03651 0.00000 -0.00067 0.00055 -0.00013 -1.03664 D115 1.06054 0.00000 -0.00062 0.00053 -0.00009 1.06045 D116 -3.09506 -0.00000 -0.00058 0.00040 -0.00018 -3.09524 D117 1.05931 0.00000 -0.00054 0.00039 -0.00015 1.05916 D118 -3.12683 0.00000 -0.00048 0.00037 -0.00011 -3.12694 D119 -0.99924 -0.00000 -0.00045 0.00025 -0.00020 -0.99944 D120 -3.04812 0.00000 -0.00001 0.00075 0.00074 -3.04738 D121 -0.97817 -0.00000 -0.00002 0.00072 0.00071 -0.97746 D122 1.13750 0.00000 0.00008 0.00067 0.00074 1.13824 D123 1.08785 0.00001 0.00012 0.00061 0.00073 1.08858 D124 -3.12539 0.00000 0.00011 0.00059 0.00070 -3.12469 D125 -1.00972 0.00000 0.00020 0.00053 0.00073 -1.00899 D126 -0.98768 0.00001 -0.00001 0.00075 0.00074 -0.98693 D127 1.08227 0.00000 -0.00001 0.00073 0.00071 1.08299 D128 -3.08524 0.00001 0.00008 0.00067 0.00075 -3.08449 D129 -3.00741 0.00000 0.00004 -0.00008 -0.00004 -3.00745 D130 -0.93034 0.00000 0.00003 -0.00001 0.00002 -0.93032 D131 1.20065 0.00000 0.00006 -0.00010 -0.00004 1.20061 D132 -0.92505 -0.00000 -0.00015 0.00006 -0.00010 -0.92515 D133 1.15202 -0.00000 -0.00016 0.00012 -0.00004 1.15198 D134 -3.00018 -0.00000 -0.00013 0.00003 -0.00010 -3.00028 D135 1.19652 0.00000 0.00001 -0.00006 -0.00005 1.19647 D136 -3.00959 0.00000 -0.00000 0.00000 0.00000 -3.00959 D137 -0.87861 0.00000 0.00003 -0.00008 -0.00005 -0.87866 D138 0.00363 -0.00001 0.00010 -0.00023 -0.00013 0.00350 D139 -3.12336 0.00000 -0.00001 0.00008 0.00007 -3.12329 D140 3.12505 -0.00001 0.00011 -0.00014 -0.00003 3.12502 D141 -0.00193 0.00000 0.00000 0.00016 0.00016 -0.00177 D142 -3.06968 0.00001 -0.00023 -0.00076 -0.00099 -3.07067 D143 -1.00263 0.00001 -0.00024 -0.00063 -0.00087 -1.00350 D144 1.13491 0.00001 -0.00016 -0.00072 -0.00088 1.13403 D145 1.11217 -0.00002 -0.00023 -0.00100 -0.00122 1.11094 D146 -3.10397 -0.00001 -0.00024 -0.00086 -0.00110 -3.10507 D147 -0.96642 -0.00001 -0.00016 -0.00095 -0.00111 -0.96753 D148 -0.99741 -0.00001 -0.00020 -0.00094 -0.00114 -0.99855 D149 1.06964 -0.00000 -0.00022 -0.00080 -0.00102 1.06862 D150 -3.07600 -0.00001 -0.00013 -0.00089 -0.00103 -3.07703 D151 3.12392 -0.00002 -0.00060 -0.00063 -0.00122 3.12269 D152 -1.06950 -0.00002 -0.00045 -0.00063 -0.00108 -1.07058 D153 1.04240 -0.00001 -0.00066 -0.00048 -0.00114 1.04125 D154 -1.03080 -0.00001 -0.00061 -0.00044 -0.00105 -1.03185 D155 1.05896 -0.00001 -0.00047 -0.00044 -0.00090 1.05806 D156 -3.11232 -0.00000 -0.00068 -0.00029 -0.00097 -3.11329 D157 1.05777 0.00002 -0.00060 -0.00023 -0.00083 1.05694 D158 -3.13565 0.00002 -0.00045 -0.00023 -0.00068 -3.13633 D159 -1.02375 0.00002 -0.00066 -0.00009 -0.00075 -1.02450 D160 3.08890 0.00000 -0.00082 -0.00015 -0.00097 3.08794 D161 -1.11420 -0.00000 -0.00091 -0.00022 -0.00114 -1.11534 D162 1.00979 -0.00000 -0.00087 -0.00019 -0.00105 1.00873 D163 0.98364 0.00001 -0.00078 -0.00015 -0.00093 0.98271 D164 3.06371 0.00000 -0.00087 -0.00022 -0.00110 3.06262 D165 -1.09548 0.00000 -0.00083 -0.00019 -0.00101 -1.09649 D166 -1.12374 -0.00000 -0.00086 -0.00034 -0.00121 -1.12494 D167 0.95634 -0.00001 -0.00096 -0.00042 -0.00138 0.95497 D168 3.08033 -0.00001 -0.00091 -0.00038 -0.00129 3.07904 D169 -0.00033 -0.00002 -0.00006 -0.00033 -0.00039 -0.00072 D170 -3.13447 -0.00002 -0.00035 -0.00020 -0.00055 -3.13503 D171 -3.13635 0.00000 0.00010 -0.00013 -0.00003 -3.13638 D172 0.01269 0.00000 -0.00018 -0.00000 -0.00019 0.01250 D173 -3.14020 -0.00000 -0.00026 -0.00006 -0.00031 -3.14052 D174 -1.06498 -0.00000 -0.00019 -0.00005 -0.00025 -1.06522 D175 1.07184 0.00000 -0.00032 -0.00000 -0.00032 1.07152 D176 1.07367 -0.00000 -0.00018 -0.00007 -0.00025 1.07342 D177 -3.13429 -0.00000 -0.00011 -0.00007 -0.00018 -3.13447 D178 -0.99748 -0.00000 -0.00024 -0.00002 -0.00025 -0.99773 D179 -1.07224 0.00000 -0.00019 -0.00008 -0.00027 -1.07251 D180 1.00298 0.00000 -0.00013 -0.00008 -0.00020 1.00278 D181 3.13980 0.00000 -0.00025 -0.00002 -0.00028 3.13952 D182 -3.13772 0.00000 0.00013 -0.00003 0.00010 -3.13762 D183 -1.05263 0.00000 0.00008 -0.00002 0.00006 -1.05257 D184 1.06734 0.00001 0.00014 -0.00000 0.00014 1.06748 D185 -1.05368 -0.00001 0.00001 -0.00006 -0.00005 -1.05373 D186 1.03141 -0.00001 -0.00004 -0.00005 -0.00009 1.03132 D187 -3.13180 -0.00001 0.00002 -0.00003 -0.00002 -3.13182 D188 1.08478 0.00000 0.00004 -0.00002 0.00002 1.08480 D189 -3.11331 0.00000 -0.00001 -0.00001 -0.00002 -3.11333 D190 -0.99334 0.00001 0.00005 0.00000 0.00006 -0.99328 D191 3.11835 -0.00000 0.00037 0.00001 0.00039 3.11874 D192 -1.08903 -0.00001 0.00040 -0.00009 0.00031 -1.08872 D193 1.02610 -0.00000 0.00028 0.00003 0.00031 1.02641 D194 1.03524 0.00001 0.00039 0.00006 0.00045 1.03569 D195 3.11104 -0.00000 0.00041 -0.00004 0.00037 3.11141 D196 -1.05701 0.00000 0.00030 0.00007 0.00037 -1.05664 D197 -1.10375 0.00001 0.00042 0.00003 0.00045 -1.10330 D198 0.97205 -0.00000 0.00045 -0.00008 0.00037 0.97242 D199 3.08718 0.00000 0.00033 0.00004 0.00037 3.08755 D200 0.04466 -0.00000 -0.00002 -0.00013 -0.00015 0.04452 D201 -3.09190 -0.00000 0.00005 -0.00016 -0.00011 -3.09201 D202 3.12474 0.00000 -0.00020 0.00018 -0.00002 3.12472 D203 -0.01182 -0.00000 -0.00013 0.00014 0.00001 -0.01181 D204 3.08787 0.00000 -0.00006 0.00019 0.00013 3.08800 D205 -0.04814 0.00000 0.00000 0.00012 0.00012 -0.04802 D206 0.01168 0.00000 0.00013 -0.00013 0.00000 0.01168 D207 -3.12432 0.00000 0.00020 -0.00021 -0.00001 -3.12433 D208 -3.13992 0.00000 0.00004 -0.00005 -0.00000 -3.13993 D209 0.00394 -0.00000 0.00003 -0.00007 -0.00003 0.00390 D210 0.00672 -0.00000 0.00011 -0.00008 0.00003 0.00675 D211 -3.13260 -0.00000 0.00010 -0.00010 -0.00000 -3.13260 D212 -3.14050 0.00000 -0.00000 0.00009 0.00009 -3.14041 D213 0.00451 0.00000 0.00007 -0.00003 0.00005 0.00455 D214 0.00336 0.00000 -0.00001 0.00007 0.00006 0.00342 D215 -3.13482 0.00000 0.00006 -0.00005 0.00002 -3.13480 D216 3.13458 -0.00000 -0.00010 0.00009 -0.00001 3.13457 D217 -0.00462 -0.00000 -0.00007 0.00004 -0.00004 -0.00466 D218 -0.00359 -0.00000 -0.00002 -0.00002 -0.00005 -0.00364 D219 3.14039 -0.00000 0.00000 -0.00008 -0.00008 3.14031 D220 -0.00372 -0.00000 -0.00003 0.00005 0.00001 -0.00371 D221 3.13234 -0.00000 -0.00010 0.00012 0.00002 3.13237 D222 3.14026 -0.00000 -0.00001 -0.00001 -0.00002 3.14024 D223 -0.00686 -0.00000 -0.00007 0.00007 -0.00001 -0.00687 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003419 0.001800 NO RMS Displacement 0.000946 0.001200 YES Predicted change in Energy=-4.375247D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.806110 -0.635402 0.134164 2 16 0 -1.748840 0.652316 -1.466201 3 16 0 -4.579667 0.037611 0.073928 4 16 0 -3.558913 1.321281 1.268703 5 16 0 -1.926037 0.230079 1.879755 6 7 0 1.734442 -0.367473 1.150061 7 7 0 0.720773 -1.622394 2.622601 8 7 0 1.567911 -0.799942 -1.322308 9 7 0 0.165057 -2.154544 -2.296403 10 7 0 1.438562 1.583569 -0.494899 11 7 0 0.330647 3.456340 -0.235721 12 5 0 2.140690 0.183722 -0.253564 13 6 0 0.576995 -1.061561 1.384376 14 6 0 2.560624 -0.438582 2.266380 15 1 0 3.527030 0.054667 2.301043 16 6 0 1.931734 -1.213820 3.186391 17 1 0 2.239435 -1.523973 4.178642 18 6 0 -0.108028 -2.689898 3.273921 19 6 0 -1.122379 -3.267002 2.281362 20 1 0 -1.679663 -4.064731 2.797220 21 1 0 -1.835782 -2.516085 1.915058 22 1 0 -0.592649 -3.710012 1.422029 23 6 0 -0.795144 -2.117685 4.523262 24 1 0 -1.321738 -2.931161 5.047464 25 1 0 -0.047162 -1.693271 5.213810 26 1 0 -1.519654 -1.336868 4.252210 27 6 0 0.839062 -3.837365 3.688497 28 1 0 0.227332 -4.682365 4.040099 29 1 0 1.441809 -4.172028 2.828830 30 1 0 1.513481 -3.548923 4.508546 31 6 0 0.318740 -1.337279 -1.217729 32 6 0 2.169309 -1.231591 -2.498699 33 1 0 3.165575 -0.912499 -2.789646 34 6 0 1.298389 -2.079319 -3.108149 35 1 0 1.386590 -2.640498 -4.031933 36 6 0 -1.003973 -3.015090 -2.651808 37 6 0 -2.012924 -3.081572 -1.499576 38 1 0 -2.807885 -3.784940 -1.795023 39 1 0 -1.537291 -3.458782 -0.582020 40 1 0 -2.474179 -2.105243 -1.292160 41 6 0 -1.672796 -2.437174 -3.910412 42 1 0 -2.525220 -3.075242 -4.193370 43 1 0 -2.037465 -1.417527 -3.712128 44 1 0 -0.965747 -2.410455 -4.755998 45 6 0 -0.485037 -4.439745 -2.926528 46 1 0 -1.344590 -5.095197 -3.135349 47 1 0 0.186414 -4.477884 -3.797766 48 1 0 0.050622 -4.830737 -2.046106 49 6 0 0.747565 2.331543 0.369412 50 1 0 0.533566 2.047330 1.394898 51 6 0 1.456633 2.250950 -1.705588 52 1 0 1.965244 1.832278 -2.570392 53 6 0 0.768150 3.419851 -1.551157 54 1 0 0.546740 4.217950 -2.251262 55 6 0 -0.509979 4.552944 0.344191 56 6 0 -0.815484 4.235735 1.810410 57 1 0 -1.432732 5.052254 2.212335 58 1 0 -1.378078 3.293070 1.907087 59 1 0 0.106853 4.174566 2.410804 60 6 0 0.282727 5.864779 0.236184 61 1 0 -0.321442 6.679940 0.662624 62 1 0 1.229074 5.795333 0.795243 63 1 0 0.503906 6.115629 -0.813111 64 6 0 -1.813847 4.628802 -0.467261 65 1 0 -2.452418 5.415688 -0.037069 66 1 0 -1.613933 4.886841 -1.519544 67 1 0 -2.346810 3.665202 -0.428008 68 6 0 3.752756 0.320689 -0.370522 69 6 0 4.534390 -0.856187 -0.331962 70 1 0 4.025408 -1.827059 -0.267004 71 6 0 5.931305 -0.816687 -0.368125 72 1 0 6.508326 -1.745435 -0.338297 73 6 0 6.592017 0.419371 -0.440162 74 1 0 7.684420 0.458097 -0.469910 75 6 0 5.843766 1.600689 -0.469503 76 1 0 6.350567 2.568750 -0.518962 77 6 0 4.441105 1.546431 -0.432675 78 1 0 3.878942 2.486932 -0.447981 79 16 0 -3.743109 0.378260 -1.820821 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0856517 0.0718102 0.0619632 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7399.0764473764 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186936 LenP2D= 358689. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 108 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.42D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000198 0.000034 -0.000176 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73092288. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2132. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3212 879. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 4218. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 4842 981. Error on total polarization charges = 0.02443 SCF Done: E(RMN15L) = -4904.31077230 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186936 LenP2D= 358689. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000108696 0.000000714 -0.000020846 2 16 0.000022323 -0.000004452 0.000002237 3 16 0.000011563 -0.000013763 -0.000023867 4 16 -0.000033012 -0.000030051 0.000001232 5 16 0.000044436 0.000016071 0.000010658 6 7 -0.000039438 0.000024197 -0.000024486 7 7 0.000032190 0.000019128 -0.000007460 8 7 -0.000016262 0.000028999 -0.000005668 9 7 -0.000020832 0.000035189 -0.000024539 10 7 0.000001170 0.000025384 -0.000001797 11 7 0.000004074 -0.000004803 -0.000007878 12 5 0.000027966 -0.000035660 0.000008274 13 6 0.000053630 0.000007020 0.000040667 14 6 0.000030700 -0.000009918 0.000006613 15 1 0.000003454 -0.000005313 0.000005877 16 6 -0.000026697 -0.000000498 0.000005251 17 1 -0.000005845 -0.000005345 -0.000002255 18 6 -0.000012850 -0.000014101 0.000002375 19 6 -0.000006959 0.000004875 0.000004519 20 1 -0.000000210 0.000002948 -0.000005095 21 1 0.000006853 0.000006641 -0.000002732 22 1 0.000006523 -0.000007626 -0.000003201 23 6 0.000012138 -0.000007063 -0.000011756 24 1 -0.000003324 0.000004690 0.000004706 25 1 0.000001932 -0.000005975 0.000000735 26 1 -0.000002146 0.000005338 0.000006659 27 6 0.000007837 -0.000012075 0.000003394 28 1 0.000004394 0.000004444 -0.000007739 29 1 -0.000003831 0.000002679 0.000002911 30 1 -0.000002107 0.000006864 0.000001656 31 6 0.000032601 -0.000063539 0.000027006 32 6 0.000005114 0.000018794 -0.000009230 33 1 -0.000005833 -0.000007620 0.000000524 34 6 0.000006305 -0.000006663 0.000004265 35 1 -0.000009704 -0.000001035 0.000003136 36 6 -0.000003215 -0.000011001 0.000002746 37 6 0.000019442 -0.000011123 -0.000014625 38 1 -0.000000396 0.000000739 -0.000002627 39 1 -0.000008564 0.000003648 0.000006061 40 1 -0.000002340 0.000007514 -0.000001136 41 6 -0.000001197 0.000018486 -0.000004175 42 1 0.000001005 0.000008223 0.000000215 43 1 -0.000002771 -0.000011434 -0.000003571 44 1 -0.000007338 -0.000006875 0.000004510 45 6 -0.000012021 0.000000826 0.000019031 46 1 0.000003334 0.000008293 0.000002307 47 1 0.000008188 -0.000005995 -0.000009075 48 1 0.000003353 -0.000005519 -0.000003508 49 6 -0.000010763 -0.000010798 0.000006299 50 1 0.000010134 -0.000000310 -0.000012400 51 6 0.000001524 -0.000016620 -0.000023399 52 1 -0.000009806 0.000005731 0.000005736 53 6 0.000006722 -0.000000049 -0.000003543 54 1 -0.000006654 0.000001846 0.000010503 55 6 -0.000002719 -0.000001225 0.000009048 56 6 0.000004393 0.000003715 -0.000002750 57 1 0.000006249 0.000000558 0.000002382 58 1 -0.000003441 -0.000001548 0.000001909 59 1 -0.000007020 0.000001949 -0.000000127 60 6 0.000001803 -0.000001087 0.000002365 61 1 0.000002592 0.000001785 -0.000000956 62 1 -0.000002619 -0.000004131 -0.000003807 63 1 -0.000006594 0.000001778 0.000002589 64 6 0.000004690 0.000008099 0.000004207 65 1 0.000002178 -0.000001377 -0.000000026 66 1 0.000000032 0.000002117 -0.000007190 67 1 -0.000000085 0.000004537 -0.000007297 68 6 -0.000013945 0.000007658 -0.000002455 69 6 -0.000002320 0.000000799 0.000001188 70 1 -0.000000576 -0.000002464 -0.000002131 71 6 0.000004679 -0.000001215 0.000000877 72 1 -0.000002973 -0.000001552 -0.000003367 73 6 0.000001298 0.000001958 -0.000001470 74 1 -0.000004051 -0.000003217 0.000000103 75 6 0.000004637 0.000000727 -0.000003367 76 1 0.000000756 -0.000001205 0.000004094 77 6 0.000000035 0.000002924 -0.000003253 78 1 0.000004307 0.000007101 0.000007013 79 16 0.000002600 0.000019258 0.000038926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108696 RMS 0.000014612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157507 RMS 0.000014260 Search for a local minimum. Step number 51 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= -6.26D-07 DEPred=-4.38D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 7.98D-03 DXMaxT set to 5.20D-01 ITU= 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 1 1 1 1 1 1 -1 1 1 0 1 -1 1 0 -1 1 -1 0 0 ITU= 0 -1 1 -1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00249 0.00315 0.00324 0.00340 0.00398 Eigenvalues --- 0.00414 0.00432 0.00490 0.00549 0.00568 Eigenvalues --- 0.00712 0.00847 0.00936 0.00992 0.01214 Eigenvalues --- 0.01328 0.01386 0.01513 0.01546 0.01715 Eigenvalues --- 0.01795 0.02009 0.02050 0.02135 0.02218 Eigenvalues --- 0.02246 0.02263 0.02275 0.02290 0.02321 Eigenvalues --- 0.02333 0.02422 0.02464 0.02489 0.02506 Eigenvalues --- 0.02533 0.02593 0.02597 0.02607 0.02731 Eigenvalues --- 0.02898 0.03488 0.03889 0.04315 0.04385 Eigenvalues --- 0.04619 0.04811 0.05012 0.05302 0.05365 Eigenvalues --- 0.05449 0.05465 0.05492 0.05506 0.05574 Eigenvalues --- 0.05580 0.05608 0.05616 0.05650 0.05692 Eigenvalues --- 0.05746 0.05771 0.05799 0.05815 0.05861 Eigenvalues --- 0.05864 0.05894 0.05920 0.05956 0.06048 Eigenvalues --- 0.06173 0.06238 0.06529 0.06663 0.07458 Eigenvalues --- 0.07684 0.08505 0.09597 0.10969 0.11547 Eigenvalues --- 0.12770 0.13833 0.14755 0.15254 0.15493 Eigenvalues --- 0.15604 0.15734 0.15802 0.15845 0.15899 Eigenvalues --- 0.15944 0.15960 0.15975 0.15988 0.15994 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16004 0.16006 0.16007 0.16009 0.16012 Eigenvalues --- 0.16015 0.16021 0.16025 0.16031 0.16036 Eigenvalues --- 0.16055 0.16065 0.16079 0.16138 0.16155 Eigenvalues --- 0.16222 0.16339 0.16423 0.16553 0.16763 Eigenvalues --- 0.16899 0.17217 0.17737 0.18119 0.18993 Eigenvalues --- 0.20679 0.20807 0.21746 0.22009 0.22034 Eigenvalues --- 0.22547 0.22942 0.23024 0.23455 0.23478 Eigenvalues --- 0.23705 0.23872 0.24291 0.24877 0.25191 Eigenvalues --- 0.25441 0.26088 0.26398 0.27586 0.28056 Eigenvalues --- 0.29049 0.29196 0.29298 0.29344 0.29760 Eigenvalues --- 0.29956 0.30081 0.30220 0.30523 0.30623 Eigenvalues --- 0.31185 0.32417 0.33227 0.34304 0.34819 Eigenvalues --- 0.35706 0.38288 0.40903 0.41407 0.42212 Eigenvalues --- 0.42859 0.44339 0.44445 0.46612 0.46787 Eigenvalues --- 0.47353 0.48002 0.48185 0.48624 0.49340 Eigenvalues --- 0.49823 0.50789 0.50995 0.51120 0.51202 Eigenvalues --- 0.51250 0.51301 0.51308 0.51329 0.51342 Eigenvalues --- 0.51352 0.51362 0.51378 0.51384 0.51395 Eigenvalues --- 0.51398 0.51413 0.51436 0.51449 0.51466 Eigenvalues --- 0.51472 0.51508 0.51539 0.51546 0.51654 Eigenvalues --- 0.51691 0.51816 0.52072 0.53616 0.54127 Eigenvalues --- 0.55425 0.56197 0.56485 0.57345 0.57606 Eigenvalues --- 0.57628 0.57640 0.57666 0.57681 0.57695 Eigenvalues --- 0.57705 0.57731 0.57763 0.57834 0.57910 Eigenvalues --- 0.58571 0.69298 0.87849 0.99249 1.18414 Eigenvalues --- 9.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 RFO step: Lambda=-2.93613197D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22645 -0.03466 -0.23125 -0.02783 0.07486 RFO-DIIS coefs: 0.00947 -0.01703 Iteration 1 RMS(Cart)= 0.00055188 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27100 -0.00004 -0.00005 -0.00016 -0.00021 4.27079 R2 4.24679 -0.00003 -0.00057 0.00007 -0.00050 4.24629 R3 3.61409 0.00002 0.00005 0.00011 0.00015 3.61424 R4 3.57829 0.00001 0.00019 -0.00001 0.00018 3.57847 R5 3.86262 -0.00001 0.00020 -0.00012 0.00008 3.86270 R6 3.83444 0.00001 -0.00008 -0.00001 -0.00009 3.83435 R7 3.88677 0.00005 0.00017 0.00001 0.00019 3.88696 R8 2.95125 0.00002 0.00007 -0.00001 0.00005 2.95131 R9 2.58854 0.00002 -0.00001 0.00003 0.00002 2.58856 R10 2.62787 -0.00001 -0.00002 0.00001 -0.00001 2.62786 R11 2.58306 -0.00002 -0.00007 0.00003 -0.00004 2.58302 R12 2.63968 -0.00002 -0.00003 -0.00001 -0.00004 2.63964 R13 2.83503 -0.00000 0.00002 0.00000 0.00002 2.83505 R14 2.95057 -0.00001 -0.00002 -0.00004 -0.00006 2.95051 R15 2.57731 0.00003 0.00004 0.00002 0.00006 2.57737 R16 2.62658 0.00000 -0.00002 0.00002 -0.00001 2.62657 R17 2.57383 -0.00005 -0.00002 -0.00004 -0.00006 2.57377 R18 2.63820 -0.00001 -0.00004 0.00000 -0.00003 2.63817 R19 2.82417 0.00000 0.00005 0.00001 0.00005 2.82422 R20 2.99436 0.00002 0.00005 0.00000 0.00005 2.99442 R21 2.52402 0.00000 -0.00003 0.00003 -0.00001 2.52402 R22 2.61267 0.00001 0.00004 0.00000 0.00004 2.61271 R23 2.53898 0.00001 -0.00002 0.00001 -0.00001 2.53897 R24 2.62060 -0.00001 -0.00001 -0.00000 -0.00001 2.62059 R25 2.83175 -0.00000 0.00002 -0.00002 0.00001 2.83176 R26 3.06532 0.00000 0.00001 -0.00001 -0.00001 3.06531 R27 2.05141 -0.00001 0.00000 0.00000 0.00001 2.05141 R28 2.56538 0.00001 0.00004 -0.00002 0.00002 2.56540 R29 2.04880 -0.00000 0.00000 0.00001 0.00001 2.04880 R30 2.89513 -0.00001 0.00005 -0.00005 -0.00000 2.89512 R31 2.90330 -0.00001 -0.00003 -0.00002 -0.00004 2.90326 R32 2.91871 0.00000 0.00001 -0.00000 0.00001 2.91872 R33 2.08131 -0.00001 -0.00003 0.00002 -0.00001 2.08130 R34 2.07612 -0.00000 0.00002 -0.00002 0.00000 2.07612 R35 2.08327 0.00001 -0.00005 0.00004 -0.00001 2.08326 R36 2.08199 0.00000 0.00000 0.00001 0.00001 2.08200 R37 2.08424 -0.00001 -0.00002 0.00001 -0.00001 2.08423 R38 2.07703 -0.00001 -0.00002 0.00001 -0.00002 2.07702 R39 2.08030 -0.00001 -0.00002 0.00000 -0.00002 2.08028 R40 2.08241 -0.00000 -0.00000 0.00000 -0.00000 2.08241 R41 2.07915 0.00001 -0.00002 0.00003 0.00001 2.07915 R42 2.05191 -0.00001 0.00000 -0.00001 -0.00000 2.05191 R43 2.56932 0.00001 0.00001 0.00001 0.00002 2.56934 R44 2.04935 -0.00001 0.00000 -0.00000 -0.00000 2.04935 R45 2.89692 -0.00001 -0.00001 -0.00003 -0.00004 2.89688 R46 2.90637 -0.00001 -0.00000 -0.00002 -0.00003 2.90634 R47 2.91190 0.00001 -0.00001 0.00003 0.00002 2.91192 R48 2.08211 -0.00000 -0.00002 0.00001 -0.00000 2.08211 R49 2.07906 0.00001 -0.00001 0.00002 0.00000 2.07907 R50 2.07784 0.00000 0.00002 -0.00001 0.00001 2.07785 R51 2.08198 -0.00001 -0.00002 0.00001 -0.00001 2.08197 R52 2.08040 0.00000 -0.00001 0.00001 -0.00001 2.08039 R53 2.08355 -0.00001 -0.00001 0.00000 -0.00001 2.08354 R54 2.08046 -0.00001 -0.00003 0.00001 -0.00002 2.08045 R55 2.07987 0.00001 0.00000 0.00002 0.00002 2.07989 R56 2.08294 -0.00001 -0.00003 0.00001 -0.00002 2.08292 R57 2.05120 -0.00002 0.00001 -0.00002 -0.00000 2.05119 R58 2.05438 -0.00001 -0.00001 -0.00000 -0.00001 2.05437 R59 2.58014 -0.00001 0.00003 -0.00002 0.00001 2.58015 R60 2.04940 -0.00001 0.00000 -0.00000 -0.00000 2.04940 R61 2.89304 0.00000 -0.00000 0.00000 -0.00000 2.89304 R62 2.90364 -0.00000 -0.00000 -0.00000 -0.00000 2.90364 R63 2.90568 -0.00001 -0.00002 -0.00001 -0.00003 2.90565 R64 2.07805 -0.00001 -0.00003 0.00001 -0.00002 2.07803 R65 2.08254 0.00000 -0.00001 0.00002 0.00001 2.08255 R66 2.08292 0.00000 -0.00000 0.00001 0.00000 2.08293 R67 2.07986 -0.00000 -0.00001 0.00001 -0.00000 2.07986 R68 2.08123 -0.00001 -0.00000 -0.00000 -0.00000 2.08122 R69 2.08116 -0.00001 -0.00001 0.00001 -0.00001 2.08115 R70 2.08044 -0.00000 -0.00004 0.00002 -0.00001 2.08043 R71 2.08200 0.00000 -0.00000 0.00001 0.00001 2.08201 R72 2.08223 -0.00001 0.00003 -0.00001 0.00002 2.08225 R73 2.67079 -0.00000 -0.00000 -0.00000 -0.00001 2.67078 R74 2.65917 0.00000 0.00002 -0.00000 0.00001 2.65918 R75 2.07515 -0.00000 -0.00000 0.00001 0.00001 2.07516 R76 2.64172 -0.00000 0.00000 -0.00000 0.00000 2.64173 R77 2.06700 -0.00000 0.00001 -0.00000 0.00000 2.06700 R78 2.65207 -0.00000 -0.00002 0.00002 -0.00000 2.65206 R79 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R80 2.64309 -0.00000 0.00000 -0.00000 0.00000 2.64309 R81 2.06701 -0.00000 0.00000 0.00000 0.00000 2.06702 R82 2.65354 0.00000 -0.00001 0.00001 0.00000 2.65354 R83 2.07078 -0.00001 -0.00001 0.00000 -0.00000 2.07078 A1 1.69382 -0.00004 0.00012 -0.00003 0.00010 1.69392 A2 2.67144 0.00004 0.00015 0.00003 0.00017 2.67161 A3 1.52422 0.00002 -0.00011 -0.00003 -0.00014 1.52408 A4 1.50920 0.00006 0.00022 0.00006 0.00029 1.50950 A5 1.52529 -0.00002 0.00000 -0.00009 -0.00009 1.52520 A6 2.04140 -0.00016 0.00012 -0.00012 -0.00000 2.04140 A7 1.81180 0.00006 0.00011 -0.00005 0.00006 1.81185 A8 1.94893 -0.00000 0.00006 0.00002 0.00008 1.94901 A9 2.15601 0.00000 -0.00001 -0.00003 -0.00004 2.15597 A10 2.19566 0.00000 -0.00001 -0.00003 -0.00003 2.19562 A11 1.91642 -0.00001 -0.00003 0.00002 -0.00001 1.91641 A12 1.91431 0.00002 0.00002 0.00002 0.00004 1.91435 A13 2.24865 -0.00003 -0.00014 0.00007 -0.00008 2.24857 A14 2.10811 0.00001 0.00011 -0.00007 0.00004 2.10814 A15 2.13143 0.00002 0.00007 0.00005 0.00012 2.13154 A16 2.23477 -0.00001 -0.00007 -0.00004 -0.00011 2.23467 A17 1.91649 -0.00001 0.00000 -0.00002 -0.00001 1.91647 A18 1.91406 0.00001 0.00002 0.00001 0.00003 1.91408 A19 2.24224 -0.00003 -0.00000 -0.00002 -0.00002 2.24222 A20 2.12676 0.00001 -0.00001 0.00001 -0.00001 2.12676 A21 2.24646 0.00003 0.00008 -0.00004 0.00003 2.24649 A22 2.15798 -0.00002 -0.00007 0.00007 -0.00001 2.15798 A23 1.87874 -0.00001 -0.00000 -0.00002 -0.00003 1.87872 A24 1.88315 0.00000 0.00001 -0.00001 0.00000 1.88315 A25 2.22991 0.00001 -0.00004 0.00001 -0.00003 2.22989 A26 2.16920 -0.00001 0.00003 -0.00000 0.00002 2.16923 A27 1.87278 -0.00002 0.00004 -0.00003 0.00001 1.87280 A28 1.91072 0.00003 -0.00008 0.00006 -0.00002 1.91070 A29 1.93170 -0.00001 -0.00004 -0.00008 -0.00012 1.93158 A30 1.86477 0.00002 0.00006 0.00004 0.00009 1.86486 A31 1.94810 0.00001 -0.00003 0.00001 -0.00002 1.94809 A32 1.93349 -0.00002 0.00005 0.00001 0.00006 1.93355 A33 1.96747 0.00002 -0.00004 0.00003 -0.00001 1.96746 A34 2.43360 -0.00002 0.00002 -0.00003 -0.00002 2.43358 A35 1.84832 -0.00001 0.00003 -0.00004 -0.00001 1.84831 A36 2.13093 -0.00000 0.00001 -0.00000 0.00001 2.13094 A37 1.87340 0.00000 0.00002 -0.00000 0.00002 1.87341 A38 2.27870 -0.00000 -0.00003 0.00001 -0.00002 2.27868 A39 1.87036 -0.00001 -0.00004 0.00000 -0.00003 1.87033 A40 2.13147 -0.00000 0.00005 -0.00004 0.00001 2.13148 A41 2.28119 0.00001 -0.00002 0.00004 0.00002 2.28121 A42 1.93108 -0.00000 -0.00013 0.00011 -0.00003 1.93106 A43 1.91250 0.00000 0.00006 -0.00006 -0.00000 1.91250 A44 1.88222 0.00000 -0.00001 -0.00003 -0.00003 1.88219 A45 1.95090 0.00000 0.00007 -0.00000 0.00006 1.95097 A46 1.87553 0.00000 0.00001 0.00002 0.00003 1.87555 A47 1.90993 -0.00000 0.00001 -0.00004 -0.00003 1.90990 A48 1.88011 -0.00000 0.00001 0.00000 0.00001 1.88012 A49 1.96977 -0.00001 0.00004 -0.00008 -0.00005 1.96973 A50 1.91584 0.00001 -0.00001 0.00004 0.00003 1.91587 A51 1.89933 0.00001 0.00000 0.00002 0.00002 1.89936 A52 1.89354 0.00000 0.00001 0.00003 0.00005 1.89359 A53 1.90370 -0.00000 -0.00005 -0.00001 -0.00005 1.90365 A54 1.90252 0.00000 -0.00001 0.00002 0.00002 1.90254 A55 1.92746 -0.00000 -0.00005 -0.00002 -0.00006 1.92740 A56 1.93784 0.00001 0.00004 0.00003 0.00007 1.93791 A57 1.88638 -0.00000 -0.00001 -0.00002 -0.00003 1.88635 A58 1.90371 -0.00000 -0.00001 0.00002 0.00000 1.90372 A59 1.90506 -0.00000 0.00004 -0.00004 -0.00000 1.90506 A60 1.89152 0.00000 0.00001 -0.00000 0.00001 1.89152 A61 1.93011 0.00000 0.00005 -0.00001 0.00004 1.93015 A62 1.96185 -0.00000 -0.00005 0.00001 -0.00003 1.96182 A63 1.89652 -0.00000 0.00000 -0.00000 0.00000 1.89653 A64 1.87948 -0.00000 -0.00001 -0.00001 -0.00001 1.87947 A65 1.90264 -0.00000 -0.00001 0.00000 -0.00000 1.90264 A66 2.04070 0.00001 -0.00008 0.00000 -0.00008 2.04062 A67 2.37577 -0.00001 0.00011 -0.00002 0.00009 2.37586 A68 1.85358 0.00000 -0.00002 0.00001 -0.00001 1.85357 A69 2.13237 0.00000 0.00005 -0.00001 0.00005 2.13241 A70 1.87115 -0.00001 -0.00001 -0.00000 -0.00001 1.87113 A71 2.27950 0.00000 -0.00005 0.00001 -0.00003 2.27946 A72 1.86813 -0.00000 0.00001 -0.00000 0.00000 1.86813 A73 2.13345 -0.00001 -0.00001 -0.00002 -0.00003 2.13342 A74 2.28151 0.00001 0.00000 0.00003 0.00003 2.28154 A75 1.94020 -0.00001 -0.00005 0.00003 -0.00003 1.94018 A76 1.89485 0.00001 0.00004 0.00001 0.00005 1.89490 A77 1.88740 0.00000 -0.00003 0.00003 0.00000 1.88740 A78 1.92322 -0.00001 0.00004 -0.00003 0.00001 1.92323 A79 1.89184 0.00001 0.00010 -0.00006 0.00004 1.89188 A80 1.92620 -0.00000 -0.00011 0.00003 -0.00008 1.92611 A81 1.87654 -0.00000 0.00004 -0.00002 0.00002 1.87656 A82 1.93605 0.00001 0.00003 0.00001 0.00005 1.93610 A83 1.95992 -0.00000 -0.00006 0.00004 -0.00002 1.95990 A84 1.89303 -0.00000 0.00003 -0.00002 0.00001 1.89303 A85 1.89099 0.00000 -0.00007 0.00005 -0.00002 1.89098 A86 1.90548 -0.00001 0.00002 -0.00005 -0.00003 1.90544 A87 1.90606 -0.00001 -0.00004 -0.00006 -0.00010 1.90596 A88 1.92270 0.00002 0.00013 0.00003 0.00016 1.92286 A89 1.93676 0.00001 -0.00010 0.00007 -0.00003 1.93673 A90 1.90326 -0.00000 0.00000 -0.00002 -0.00002 1.90324 A91 1.88939 -0.00000 0.00002 -0.00005 -0.00003 1.88936 A92 1.90510 -0.00000 -0.00002 0.00004 0.00002 1.90511 A93 1.89792 0.00001 -0.00000 0.00004 0.00004 1.89796 A94 1.95910 -0.00001 -0.00008 -0.00001 -0.00008 1.95902 A95 1.92753 0.00000 0.00009 -0.00003 0.00006 1.92759 A96 1.88129 -0.00000 -0.00004 0.00000 -0.00003 1.88126 A97 1.89625 -0.00001 0.00002 -0.00003 -0.00001 1.89624 A98 1.90024 0.00000 -0.00000 0.00003 0.00002 1.90027 A99 1.91549 -0.00000 0.00002 0.00000 0.00002 1.91551 A100 2.17332 0.00000 -0.00006 0.00003 -0.00003 2.17329 A101 2.19388 -0.00000 0.00004 -0.00003 0.00001 2.19389 A102 2.11392 -0.00001 0.00002 -0.00004 -0.00002 2.11390 A103 1.88349 0.00001 -0.00002 0.00002 0.00000 1.88349 A104 2.28576 0.00000 -0.00000 0.00002 0.00002 2.28578 A105 1.86387 -0.00000 -0.00000 0.00000 0.00000 1.86388 A106 2.12772 -0.00001 0.00002 -0.00003 -0.00001 2.12772 A107 2.29156 0.00001 -0.00002 0.00003 0.00001 2.29157 A108 1.90811 0.00000 -0.00003 0.00006 0.00003 1.90814 A109 1.88406 0.00000 0.00002 -0.00001 0.00002 1.88408 A110 1.88344 -0.00000 0.00002 -0.00004 -0.00002 1.88341 A111 1.92535 -0.00000 -0.00003 0.00003 -0.00000 1.92534 A112 1.92456 0.00001 0.00004 -0.00001 0.00003 1.92458 A113 1.93720 -0.00001 -0.00002 -0.00003 -0.00005 1.93715 A114 1.88411 -0.00001 0.00001 -0.00004 -0.00004 1.88407 A115 1.94242 0.00000 0.00002 -0.00001 0.00001 1.94243 A116 1.94571 0.00001 -0.00002 0.00006 0.00004 1.94575 A117 1.89286 -0.00000 0.00001 -0.00002 -0.00001 1.89286 A118 1.88790 -0.00000 0.00000 -0.00003 -0.00003 1.88787 A119 1.90915 -0.00000 -0.00002 0.00004 0.00001 1.90916 A120 1.89853 0.00000 -0.00003 0.00003 -0.00000 1.89853 A121 1.93241 0.00000 -0.00001 0.00003 0.00002 1.93243 A122 1.94448 -0.00000 0.00007 -0.00006 0.00000 1.94449 A123 1.89833 -0.00000 -0.00000 -0.00001 -0.00001 1.89831 A124 1.88673 -0.00000 -0.00004 0.00001 -0.00002 1.88671 A125 1.90227 -0.00000 0.00002 -0.00001 0.00001 1.90228 A126 1.89748 0.00000 -0.00007 0.00006 -0.00001 1.89747 A127 1.94091 -0.00000 -0.00002 -0.00000 -0.00002 1.94089 A128 1.92646 0.00000 0.00005 -0.00003 0.00002 1.92648 A129 1.88710 -0.00000 0.00000 -0.00003 -0.00003 1.88708 A130 1.90772 -0.00000 0.00004 -0.00003 0.00001 1.90773 A131 1.90351 0.00000 -0.00000 0.00003 0.00003 1.90354 A132 2.06843 -0.00002 -0.00001 -0.00006 -0.00007 2.06836 A133 2.16867 0.00003 0.00004 0.00005 0.00008 2.16875 A134 2.04430 -0.00000 -0.00003 0.00002 -0.00001 2.04429 A135 2.07314 -0.00000 -0.00002 -0.00000 -0.00002 2.07313 A136 2.12752 0.00000 0.00002 -0.00001 0.00001 2.12753 A137 2.08251 0.00000 -0.00001 0.00001 0.00000 2.08251 A138 2.09723 -0.00000 0.00000 -0.00001 -0.00001 2.09722 A139 2.09054 -0.00000 -0.00000 0.00000 -0.00000 2.09054 A140 2.09542 0.00000 0.00000 0.00001 0.00001 2.09542 A141 2.09776 0.00000 0.00000 0.00001 0.00001 2.09777 A142 2.08645 -0.00000 -0.00001 0.00000 -0.00000 2.08645 A143 2.09897 -0.00000 0.00000 -0.00001 -0.00000 2.09897 A144 2.09506 -0.00000 -0.00000 -0.00000 -0.00001 2.09506 A145 2.09579 0.00000 0.00001 -0.00000 0.00000 2.09579 A146 2.09233 0.00000 -0.00001 0.00001 0.00000 2.09233 A147 2.12170 0.00000 0.00001 -0.00001 0.00000 2.12170 A148 2.09125 0.00000 0.00002 -0.00001 0.00001 2.09126 A149 2.07022 -0.00000 -0.00003 0.00002 -0.00001 2.07021 A150 3.21804 -0.00002 0.00002 -0.00005 -0.00004 3.21800 A151 3.05476 0.00003 0.00053 -0.00017 0.00035 3.05511 D1 -1.15726 0.00002 0.00005 -0.00003 0.00001 -1.15725 D2 -2.83468 -0.00004 -0.00076 -0.00013 -0.00090 -2.83558 D3 2.07117 -0.00001 -0.00048 0.00014 -0.00034 2.07082 D4 0.26927 -0.00006 -0.00011 -0.00003 -0.00014 0.26913 D5 2.94264 -0.00001 0.00008 0.00000 0.00009 2.94273 D6 -0.27798 0.00001 0.00045 0.00034 0.00078 -0.27720 D7 2.53374 0.00002 0.00045 0.00014 0.00059 2.53433 D8 -1.99939 -0.00002 -0.00032 0.00026 -0.00006 -1.99944 D9 0.81234 -0.00001 -0.00031 0.00007 -0.00025 0.81209 D10 1.09910 -0.00001 0.00014 0.00008 0.00022 1.09932 D11 -2.37236 0.00000 0.00015 -0.00012 0.00003 -2.37233 D12 1.71088 0.00005 0.00021 0.00001 0.00022 1.71109 D13 -1.22848 0.00004 0.00014 0.00007 0.00021 -1.22827 D14 -0.96951 0.00001 0.00004 -0.00004 -0.00000 -0.96951 D15 2.37432 -0.00000 -0.00003 0.00002 -0.00001 2.37431 D16 0.93154 -0.00009 0.00007 0.00002 0.00010 0.93164 D17 -0.55503 0.00001 0.00021 0.00008 0.00029 -0.55474 D18 1.46256 0.00003 0.00026 0.00013 0.00039 1.46296 D19 -2.68446 0.00002 0.00025 0.00013 0.00038 -2.68409 D20 2.38151 -0.00001 -0.00013 -0.00016 -0.00028 2.38122 D21 -1.88408 0.00002 -0.00008 -0.00010 -0.00018 -1.88426 D22 0.25208 0.00000 -0.00009 -0.00011 -0.00020 0.25188 D23 -0.45257 -0.00001 -0.00026 -0.00010 -0.00035 -0.45292 D24 2.90984 -0.00001 -0.00026 0.00004 -0.00022 2.90962 D25 2.86546 0.00001 0.00003 0.00011 0.00014 2.86560 D26 -0.05531 0.00001 0.00003 0.00025 0.00027 -0.05504 D27 0.19526 0.00001 0.00016 0.00011 0.00028 0.19553 D28 -2.92934 -0.00000 0.00023 -0.00012 0.00012 -2.92922 D29 -3.12773 -0.00001 -0.00013 -0.00010 -0.00024 -3.12797 D30 0.03086 -0.00002 -0.00007 -0.00033 -0.00040 0.03046 D31 -2.76659 -0.00001 0.00002 0.00011 0.00013 -2.76645 D32 0.05913 0.00000 0.00002 -0.00007 -0.00005 0.05908 D33 0.54343 -0.00001 0.00011 -0.00001 0.00009 0.54353 D34 -2.91404 -0.00000 0.00010 -0.00019 -0.00009 -2.91413 D35 -0.04131 -0.00001 -0.00006 -0.00013 -0.00019 -0.04150 D36 3.11778 -0.00000 0.00001 -0.00009 -0.00008 3.11771 D37 2.94771 -0.00001 -0.00016 -0.00001 -0.00017 2.94754 D38 -0.17639 -0.00000 -0.00009 0.00003 -0.00006 -0.17644 D39 0.12686 -0.00000 0.00043 -0.00010 0.00033 0.12719 D40 -2.03205 -0.00000 0.00040 -0.00013 0.00027 -2.03177 D41 2.17351 0.00000 0.00036 -0.00003 0.00033 2.17383 D42 -2.82995 -0.00000 0.00053 -0.00024 0.00029 -2.82966 D43 1.29432 -0.00000 0.00050 -0.00027 0.00023 1.29455 D44 -0.78331 -0.00000 0.00046 -0.00017 0.00029 -0.78302 D45 0.72662 -0.00001 -0.00004 -0.00004 -0.00007 0.72655 D46 -1.32125 -0.00004 0.00001 -0.00011 -0.00010 -1.32135 D47 2.84578 -0.00002 -0.00008 -0.00015 -0.00022 2.84556 D48 -2.45251 0.00001 -0.00003 -0.00010 -0.00013 -2.45264 D49 1.78280 -0.00003 0.00001 -0.00017 -0.00016 1.78265 D50 -0.33334 -0.00001 -0.00007 -0.00021 -0.00028 -0.33363 D51 0.16352 -0.00000 -0.00006 0.00007 0.00000 0.16353 D52 -3.12356 0.00001 -0.00000 0.00002 0.00002 -3.12354 D53 -2.94665 -0.00001 -0.00007 0.00012 0.00006 -2.94660 D54 0.04945 -0.00000 -0.00000 0.00008 0.00007 0.04952 D55 0.01853 -0.00001 -0.00003 0.00001 -0.00003 0.01850 D56 -3.14107 -0.00001 -0.00006 0.00003 -0.00003 -3.14109 D57 3.12633 0.00000 -0.00003 -0.00005 -0.00008 3.12625 D58 -0.03326 0.00000 -0.00005 -0.00003 -0.00008 -0.03334 D59 2.90686 0.00002 0.00011 -0.00016 -0.00005 2.90681 D60 -0.04714 -0.00000 0.00006 -0.00010 -0.00004 -0.04718 D61 -0.21749 0.00001 -0.00001 -0.00017 -0.00019 -0.21768 D62 3.11170 -0.00000 -0.00007 -0.00012 -0.00018 3.11152 D63 0.02741 0.00000 -0.00009 0.00008 -0.00000 0.02741 D64 -3.12744 -0.00000 -0.00007 0.00004 -0.00002 -3.12747 D65 -3.13007 0.00000 0.00002 0.00010 0.00012 -3.12995 D66 -0.00174 0.00000 0.00005 0.00006 0.00010 -0.00164 D67 -0.16988 0.00000 -0.00017 -0.00006 -0.00023 -0.17012 D68 1.94837 -0.00000 -0.00013 -0.00008 -0.00020 1.94817 D69 -2.24467 -0.00000 -0.00025 -0.00002 -0.00027 -2.24494 D70 2.99083 0.00000 -0.00031 -0.00008 -0.00039 2.99044 D71 -1.17411 -0.00000 -0.00026 -0.00009 -0.00035 -1.17447 D72 0.91603 -0.00000 -0.00039 -0.00004 -0.00042 0.91561 D73 0.15306 0.00000 -0.00040 -0.00016 -0.00056 0.15250 D74 2.17575 0.00000 -0.00037 -0.00014 -0.00050 2.17525 D75 -1.98204 0.00001 -0.00034 -0.00009 -0.00043 -1.98247 D76 -2.99178 -0.00000 0.00011 -0.00018 -0.00008 -2.99185 D77 -0.96908 -0.00000 0.00014 -0.00017 -0.00002 -0.96910 D78 1.15631 0.00000 0.00017 -0.00012 0.00005 1.15637 D79 3.13061 -0.00001 0.00044 -0.00008 0.00036 3.13096 D80 -0.04337 -0.00000 0.00044 0.00001 0.00045 -0.04292 D81 -0.00815 -0.00001 -0.00001 -0.00006 -0.00007 -0.00822 D82 3.10105 0.00000 -0.00001 0.00004 0.00003 3.10108 D83 0.00281 0.00001 -0.00050 0.00011 -0.00039 0.00242 D84 -3.13355 0.00001 -0.00036 -0.00005 -0.00041 -3.13395 D85 -3.14144 0.00000 -0.00008 0.00008 0.00000 -3.14143 D86 0.00539 0.00001 0.00006 -0.00007 -0.00001 0.00538 D87 0.00773 0.00001 -0.00005 0.00017 0.00012 0.00785 D88 -3.10100 -0.00000 -0.00005 0.00007 0.00002 -3.10098 D89 3.10453 0.00001 -0.00013 0.00015 0.00002 3.10455 D90 -0.00420 -0.00000 -0.00013 0.00005 -0.00008 -0.00428 D91 -0.00419 -0.00000 0.00009 -0.00021 -0.00012 -0.00431 D92 3.13095 -0.00000 0.00022 -0.00022 0.00000 3.13096 D93 -3.10292 -0.00001 0.00017 -0.00019 -0.00003 -3.10295 D94 0.03222 -0.00000 0.00030 -0.00021 0.00010 0.03232 D95 0.03304 -0.00000 0.00013 -0.00023 -0.00009 0.03294 D96 2.12782 -0.00000 0.00009 -0.00016 -0.00007 2.12775 D97 -2.06042 -0.00001 0.00010 -0.00023 -0.00013 -2.06055 D98 3.12303 -0.00000 0.00004 -0.00025 -0.00021 3.12282 D99 -1.06538 -0.00000 -0.00000 -0.00018 -0.00019 -1.06556 D100 1.02957 -0.00001 -0.00000 -0.00025 -0.00025 1.02933 D101 1.14026 -0.00001 -0.00002 0.00018 0.00016 1.14042 D102 -1.93522 -0.00001 0.00007 0.00007 0.00014 -1.93508 D103 -0.94438 0.00001 -0.00002 0.00026 0.00023 -0.94414 D104 2.26333 0.00001 0.00006 0.00015 0.00021 2.26354 D105 -3.02011 0.00001 -0.00011 0.00020 0.00009 -3.02002 D106 0.18759 0.00001 -0.00002 0.00009 0.00007 0.18766 D107 0.00621 0.00002 0.00007 0.00028 0.00035 0.00656 D108 3.12826 0.00001 -0.00001 0.00023 0.00022 3.12848 D109 -3.11642 0.00001 0.00015 0.00002 0.00017 -3.11625 D110 0.00562 -0.00000 0.00007 -0.00003 0.00004 0.00566 D111 3.10991 0.00000 -0.00012 0.00022 0.00010 3.11001 D112 -1.07619 0.00000 -0.00009 0.00019 0.00010 -1.07608 D113 1.05131 -0.00000 -0.00013 0.00015 0.00002 1.05133 D114 -1.03664 0.00000 -0.00010 0.00021 0.00012 -1.03652 D115 1.06045 0.00000 -0.00007 0.00019 0.00012 1.06058 D116 -3.09524 -0.00000 -0.00011 0.00015 0.00004 -3.09520 D117 1.05916 0.00000 -0.00005 0.00018 0.00013 1.05929 D118 -3.12694 0.00000 -0.00001 0.00015 0.00014 -3.12680 D119 -0.99944 -0.00000 -0.00006 0.00012 0.00006 -0.99939 D120 -3.04738 0.00000 0.00056 -0.00001 0.00055 -3.04684 D121 -0.97746 -0.00000 0.00051 -0.00003 0.00048 -0.97698 D122 1.13824 -0.00000 0.00055 -0.00007 0.00049 1.13873 D123 1.08858 0.00001 0.00065 -0.00011 0.00054 1.08912 D124 -3.12469 0.00000 0.00060 -0.00013 0.00047 -3.12422 D125 -1.00899 0.00000 0.00064 -0.00016 0.00048 -1.00851 D126 -0.98693 0.00000 0.00059 -0.00010 0.00049 -0.98644 D127 1.08299 -0.00000 0.00054 -0.00012 0.00042 1.08341 D128 -3.08449 -0.00000 0.00059 -0.00016 0.00043 -3.08407 D129 -3.00745 0.00000 0.00019 -0.00003 0.00016 -3.00728 D130 -0.93032 0.00000 0.00023 -0.00003 0.00019 -0.93013 D131 1.20061 0.00000 0.00022 -0.00003 0.00019 1.20080 D132 -0.92515 -0.00000 0.00003 0.00010 0.00013 -0.92502 D133 1.15198 -0.00000 0.00007 0.00009 0.00016 1.15214 D134 -3.00028 -0.00000 0.00006 0.00010 0.00016 -3.00012 D135 1.19647 0.00000 0.00012 0.00008 0.00020 1.19667 D136 -3.00959 0.00000 0.00016 0.00007 0.00023 -3.00936 D137 -0.87866 0.00000 0.00015 0.00008 0.00023 -0.87843 D138 0.00350 -0.00000 0.00008 -0.00003 0.00005 0.00355 D139 -3.12329 0.00000 0.00006 0.00001 0.00007 -3.12322 D140 3.12502 -0.00000 0.00006 -0.00001 0.00005 3.12508 D141 -0.00177 0.00000 0.00004 0.00004 0.00008 -0.00169 D142 -3.07067 -0.00000 -0.00038 -0.00039 -0.00077 -3.07145 D143 -1.00350 -0.00000 -0.00030 -0.00043 -0.00073 -1.00423 D144 1.13403 -0.00000 -0.00029 -0.00046 -0.00075 1.13328 D145 1.11094 -0.00000 -0.00043 -0.00040 -0.00083 1.11011 D146 -3.10507 -0.00000 -0.00035 -0.00043 -0.00078 -3.10585 D147 -0.96753 -0.00000 -0.00034 -0.00047 -0.00081 -0.96834 D148 -0.99855 -0.00000 -0.00038 -0.00038 -0.00076 -0.99931 D149 1.06862 -0.00000 -0.00030 -0.00041 -0.00072 1.06791 D150 -3.07703 -0.00000 -0.00029 -0.00045 -0.00074 -3.07777 D151 3.12269 0.00000 -0.00066 0.00014 -0.00052 3.12217 D152 -1.07058 -0.00000 -0.00060 0.00009 -0.00051 -1.07109 D153 1.04125 0.00001 -0.00060 0.00020 -0.00040 1.04085 D154 -1.03185 -0.00001 -0.00067 0.00016 -0.00051 -1.03236 D155 1.05806 -0.00001 -0.00061 0.00011 -0.00050 1.05756 D156 -3.11329 0.00000 -0.00061 0.00022 -0.00040 -3.11368 D157 1.05694 -0.00000 -0.00058 0.00008 -0.00051 1.05643 D158 -3.13633 -0.00000 -0.00052 0.00003 -0.00050 -3.13683 D159 -1.02450 0.00000 -0.00053 0.00014 -0.00039 -1.02489 D160 3.08794 -0.00000 -0.00069 -0.00024 -0.00093 3.08700 D161 -1.11534 -0.00001 -0.00078 -0.00022 -0.00100 -1.11634 D162 1.00873 -0.00001 -0.00077 -0.00022 -0.00098 1.00775 D163 0.98271 -0.00000 -0.00067 -0.00026 -0.00093 0.98178 D164 3.06262 -0.00000 -0.00076 -0.00024 -0.00100 3.06162 D165 -1.09649 -0.00000 -0.00075 -0.00023 -0.00098 -1.09747 D166 -1.12494 0.00000 -0.00072 -0.00020 -0.00092 -1.12586 D167 0.95497 0.00000 -0.00081 -0.00018 -0.00099 0.95398 D168 3.07904 0.00000 -0.00080 -0.00017 -0.00097 3.07807 D169 -0.00072 -0.00000 -0.00009 0.00017 0.00008 -0.00064 D170 -3.13503 -0.00000 -0.00024 0.00019 -0.00006 -3.13508 D171 -3.13638 0.00000 0.00007 -0.00000 0.00006 -3.13631 D172 0.01250 0.00000 -0.00008 0.00001 -0.00007 0.01243 D173 -3.14052 0.00000 -0.00019 0.00023 0.00004 -3.14048 D174 -1.06522 -0.00000 -0.00016 0.00018 0.00002 -1.06521 D175 1.07152 0.00000 -0.00019 0.00026 0.00007 1.07159 D176 1.07342 -0.00000 -0.00018 0.00018 0.00000 1.07342 D177 -3.13447 -0.00001 -0.00015 0.00013 -0.00002 -3.13449 D178 -0.99773 -0.00000 -0.00018 0.00021 0.00004 -0.99769 D179 -1.07251 0.00000 -0.00016 0.00021 0.00005 -1.07247 D180 1.00278 0.00000 -0.00013 0.00016 0.00003 1.00281 D181 3.13952 0.00000 -0.00016 0.00024 0.00008 3.13961 D182 -3.13762 -0.00000 0.00012 -0.00019 -0.00007 -3.13770 D183 -1.05257 -0.00000 0.00009 -0.00017 -0.00008 -1.05265 D184 1.06748 -0.00000 0.00015 -0.00020 -0.00005 1.06743 D185 -1.05373 -0.00000 0.00008 -0.00011 -0.00003 -1.05376 D186 1.03132 -0.00000 0.00005 -0.00008 -0.00003 1.03129 D187 -3.13182 0.00000 0.00011 -0.00011 -0.00000 -3.13182 D188 1.08480 0.00000 0.00009 -0.00012 -0.00003 1.08477 D189 -3.11333 0.00000 0.00006 -0.00009 -0.00003 -3.11336 D190 -0.99328 0.00000 0.00012 -0.00012 -0.00000 -0.99329 D191 3.11874 0.00000 0.00027 -0.00027 0.00001 3.11874 D192 -1.08872 -0.00000 0.00022 -0.00027 -0.00005 -1.08877 D193 1.02641 0.00000 0.00024 -0.00025 -0.00001 1.02640 D194 1.03569 -0.00000 0.00028 -0.00031 -0.00004 1.03565 D195 3.11141 -0.00000 0.00022 -0.00031 -0.00009 3.11132 D196 -1.05664 -0.00000 0.00024 -0.00030 -0.00005 -1.05670 D197 -1.10330 0.00000 0.00030 -0.00032 -0.00002 -1.10332 D198 0.97242 -0.00000 0.00025 -0.00032 -0.00007 0.97235 D199 3.08755 -0.00000 0.00027 -0.00030 -0.00003 3.08752 D200 0.04452 -0.00000 0.00001 -0.00003 -0.00002 0.04450 D201 -3.09201 -0.00000 0.00007 -0.00014 -0.00008 -3.09209 D202 3.12472 0.00000 -0.00007 0.00007 0.00000 3.12472 D203 -0.01181 -0.00000 -0.00001 -0.00004 -0.00005 -0.01187 D204 3.08800 0.00000 -0.00006 0.00014 0.00008 3.08808 D205 -0.04802 0.00000 -0.00002 0.00010 0.00008 -0.04794 D206 0.01168 0.00000 0.00002 0.00004 0.00006 0.01174 D207 -3.12433 0.00000 0.00006 0.00000 0.00006 -3.12427 D208 -3.13993 0.00000 -0.00001 0.00003 0.00001 -3.13991 D209 0.00390 0.00000 -0.00002 0.00005 0.00002 0.00393 D210 0.00675 -0.00000 0.00004 -0.00009 -0.00004 0.00671 D211 -3.13260 -0.00000 0.00004 -0.00007 -0.00003 -3.13263 D212 -3.14041 -0.00000 0.00004 -0.00005 -0.00001 -3.14042 D213 0.00455 -0.00000 0.00004 -0.00004 -0.00000 0.00455 D214 0.00342 -0.00000 0.00003 -0.00003 0.00000 0.00342 D215 -3.13480 -0.00000 0.00003 -0.00002 0.00001 -3.13479 D216 3.13457 -0.00000 -0.00003 0.00001 -0.00002 3.13455 D217 -0.00466 0.00000 -0.00003 0.00004 0.00001 -0.00465 D218 -0.00364 -0.00000 -0.00003 0.00002 -0.00001 -0.00365 D219 3.14031 0.00000 -0.00003 0.00004 0.00002 3.14033 D220 -0.00371 -0.00000 -0.00001 -0.00003 -0.00004 -0.00375 D221 3.13237 -0.00000 -0.00004 0.00000 -0.00004 3.13233 D222 3.14024 0.00000 0.00000 -0.00001 -0.00001 3.14023 D223 -0.00687 -0.00000 -0.00004 0.00002 -0.00001 -0.00688 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002393 0.001800 NO RMS Displacement 0.000552 0.001200 YES Predicted change in Energy=-1.439300D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.806009 -0.635168 0.134403 2 16 0 -1.749168 0.651994 -1.466000 3 16 0 -4.580050 0.036429 0.073998 4 16 0 -3.559681 1.320250 1.268861 5 16 0 -1.926308 0.229539 1.879797 6 7 0 1.734685 -0.366879 1.150037 7 7 0 0.721495 -1.622279 2.622471 8 7 0 1.567924 -0.799294 -1.322339 9 7 0 0.165236 -2.154056 -2.296432 10 7 0 1.438595 1.584264 -0.494804 11 7 0 0.330100 3.456700 -0.235599 12 5 0 2.140746 0.184364 -0.253655 13 6 0 0.577443 -1.061323 1.384356 14 6 0 2.561126 -0.438221 2.266140 15 1 0 3.527526 0.055052 2.300707 16 6 0 1.932396 -1.213535 3.186215 17 1 0 2.240226 -1.523711 4.178423 18 6 0 -0.107079 -2.690047 3.273676 19 6 0 -1.121079 -3.267452 2.280938 20 1 0 -1.678277 -4.065287 2.796712 21 1 0 -1.834563 -2.516690 1.914467 22 1 0 -0.591090 -3.710314 1.421694 23 6 0 -0.794490 -2.118067 4.522933 24 1 0 -1.320451 -2.931806 5.047379 25 1 0 -0.046704 -1.693032 5.213304 26 1 0 -1.519565 -1.337794 4.251856 27 6 0 0.840349 -3.837191 3.688389 28 1 0 0.228865 -4.682458 4.039747 29 1 0 1.443490 -4.171546 2.828883 30 1 0 1.514409 -3.548543 4.508667 31 6 0 0.318822 -1.336867 -1.217730 32 6 0 2.169282 -1.230684 -2.498840 33 1 0 3.165435 -0.911363 -2.789913 34 6 0 1.298462 -2.078552 -3.108267 35 1 0 1.386666 -2.639680 -4.032083 36 6 0 -1.003610 -3.014950 -2.651721 37 6 0 -2.012150 -3.082089 -1.499192 38 1 0 -2.807382 -3.785045 -1.794878 39 1 0 -1.536304 -3.460065 -0.582058 40 1 0 -2.473118 -2.105806 -1.290886 41 6 0 -1.673047 -2.437025 -3.909978 42 1 0 -2.524958 -3.075723 -4.193031 43 1 0 -2.038571 -1.417753 -3.711368 44 1 0 -0.966133 -2.409480 -4.755646 45 6 0 -0.484230 -4.439340 -2.927040 46 1 0 -1.343645 -5.095283 -3.134834 47 1 0 0.186148 -4.477052 -3.799139 48 1 0 0.052737 -4.830065 -2.047310 49 6 0 0.747260 2.331963 0.369469 50 1 0 0.533276 2.047610 1.394917 51 6 0 1.456564 2.251753 -1.705460 52 1 0 1.965402 1.833300 -2.570229 53 6 0 0.767662 3.420409 -1.551013 54 1 0 0.546086 4.218510 -2.251062 55 6 0 -0.510910 4.552990 0.344360 56 6 0 -0.816622 4.235485 1.810470 57 1 0 -1.434175 5.051783 2.212351 58 1 0 -1.378991 3.292657 1.906911 59 1 0 0.105586 4.174515 2.411087 60 6 0 0.281449 5.865062 0.236708 61 1 0 -0.323047 6.679995 0.663120 62 1 0 1.227691 5.795835 0.795967 63 1 0 0.502775 6.116132 -0.812498 64 6 0 -1.814603 4.628674 -0.467357 65 1 0 -2.453452 5.415318 -0.037154 66 1 0 -1.614499 4.887015 -1.519535 67 1 0 -2.347344 3.664928 -0.428426 68 6 0 3.752812 0.321241 -0.370658 69 6 0 4.534284 -0.855745 -0.332356 70 1 0 4.025154 -1.826554 -0.267545 71 6 0 5.931202 -0.816453 -0.368656 72 1 0 6.508080 -1.745299 -0.339038 73 6 0 6.592093 0.419515 -0.440545 74 1 0 7.684500 0.458090 -0.470391 75 6 0 5.844013 1.600948 -0.469603 76 1 0 6.350959 2.568942 -0.518925 77 6 0 4.441347 1.546896 -0.432631 78 1 0 3.879335 2.487488 -0.447676 79 16 0 -3.743310 0.376944 -1.820816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0856547 0.0718063 0.0619597 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7399.0051973139 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186933 LenP2D= 358684. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 108 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.42D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000026 -0.000027 -0.000093 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73092288. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 4451. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 4442 4229. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 4451. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1292 429. Error on total polarization charges = 0.02443 SCF Done: E(RMN15L) = -4904.31077250 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0036 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186933 LenP2D= 358684. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000041777 -0.000015521 0.000004400 2 16 0.000004332 -0.000020302 -0.000009386 3 16 0.000023691 -0.000014773 -0.000021413 4 16 -0.000010198 -0.000010586 0.000001196 5 16 0.000006931 0.000010920 -0.000001535 6 7 -0.000003033 0.000010758 -0.000001105 7 7 0.000010152 -0.000003424 0.000005831 8 7 -0.000015179 0.000006751 -0.000013966 9 7 -0.000019274 0.000010748 -0.000004895 10 7 0.000015323 0.000008497 -0.000006935 11 7 -0.000007210 -0.000012701 0.000002443 12 5 0.000004177 -0.000013807 0.000012320 13 6 0.000021087 0.000004900 0.000006527 14 6 -0.000006788 0.000001130 -0.000006056 15 1 -0.000003145 -0.000007605 0.000002883 16 6 0.000005903 0.000007185 0.000003958 17 1 0.000001327 -0.000006875 -0.000001975 18 6 0.000002076 -0.000005468 -0.000000923 19 6 -0.000013914 0.000006932 -0.000005824 20 1 0.000000032 0.000000865 -0.000001894 21 1 0.000004132 0.000005654 0.000001572 22 1 0.000008835 -0.000003288 0.000000168 23 6 0.000002115 -0.000003819 0.000000650 24 1 -0.000001702 0.000001839 0.000000596 25 1 -0.000001033 -0.000002134 0.000000618 26 1 -0.000001031 0.000003099 0.000001615 27 6 0.000005222 -0.000007721 0.000001934 28 1 0.000002192 0.000001291 -0.000002465 29 1 -0.000003180 0.000001052 0.000001040 30 1 -0.000000719 0.000005060 0.000003566 31 6 0.000012232 -0.000013217 0.000015171 32 6 0.000011127 0.000000165 0.000001110 33 1 -0.000007678 -0.000004598 0.000001634 34 6 0.000016455 0.000000763 -0.000004430 35 1 -0.000008166 0.000000162 0.000001613 36 6 -0.000003488 -0.000001283 -0.000003543 37 6 0.000005872 -0.000008661 -0.000014511 38 1 0.000001308 0.000001108 -0.000000001 39 1 -0.000003514 0.000003156 0.000002887 40 1 -0.000001728 0.000002497 0.000002007 41 6 0.000002853 0.000012018 -0.000004873 42 1 0.000000738 -0.000000248 -0.000000055 43 1 -0.000001078 -0.000003837 -0.000000077 44 1 -0.000004631 -0.000005577 0.000001972 45 6 -0.000002039 0.000002982 0.000005715 46 1 0.000000482 0.000001376 0.000001181 47 1 0.000005100 -0.000001395 -0.000003475 48 1 -0.000000695 -0.000001434 -0.000001507 49 6 -0.000010885 0.000002523 0.000014430 50 1 0.000006532 -0.000001445 -0.000011532 51 6 -0.000005534 -0.000013287 -0.000010360 52 1 -0.000006635 0.000002691 0.000004582 53 6 0.000015042 0.000011748 -0.000008737 54 1 -0.000004756 0.000002066 0.000009431 55 6 0.000002303 0.000003912 0.000004203 56 6 0.000007000 0.000002284 0.000000477 57 1 -0.000000039 -0.000000649 0.000000296 58 1 -0.000001754 -0.000000621 0.000001176 59 1 -0.000003321 -0.000000864 -0.000000045 60 6 0.000000185 0.000002888 0.000001178 61 1 0.000001380 0.000001594 0.000000231 62 1 -0.000001334 -0.000003166 -0.000002570 63 1 -0.000002038 0.000000703 0.000002394 64 6 0.000003913 -0.000000350 0.000006866 65 1 -0.000002864 -0.000003200 -0.000000301 66 1 -0.000002876 0.000000248 -0.000002240 67 1 0.000000883 0.000005740 -0.000009416 68 6 -0.000005002 0.000007849 -0.000015215 69 6 0.000004919 -0.000000593 0.000003882 70 1 -0.000000125 0.000000965 -0.000003395 71 6 0.000002788 -0.000000640 0.000005285 72 1 -0.000003812 -0.000001684 -0.000004907 73 6 0.000001629 0.000002689 -0.000003597 74 1 -0.000003906 -0.000004519 0.000000518 75 6 0.000001992 0.000004306 -0.000002567 76 1 0.000000337 -0.000002513 0.000004838 77 6 -0.000000577 -0.000004831 0.000000428 78 1 0.000002823 0.000001466 0.000004978 79 16 -0.000008759 0.000042059 0.000035928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042059 RMS 0.000008026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182891 RMS 0.000014547 Search for a local minimum. Step number 52 out of a maximum of 467 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= -2.01D-07 DEPred=-1.44D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 5.11D-03 DXMaxT set to 5.20D-01 ITU= 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 1 1 1 1 1 1 -1 1 1 0 1 -1 1 0 -1 1 -1 0 ITU= 0 0 -1 1 -1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00255 0.00315 0.00319 0.00342 0.00401 Eigenvalues --- 0.00420 0.00433 0.00481 0.00543 0.00567 Eigenvalues --- 0.00712 0.00855 0.00938 0.01011 0.01208 Eigenvalues --- 0.01328 0.01348 0.01514 0.01547 0.01720 Eigenvalues --- 0.01820 0.02024 0.02057 0.02131 0.02216 Eigenvalues --- 0.02246 0.02266 0.02276 0.02289 0.02315 Eigenvalues --- 0.02333 0.02412 0.02470 0.02487 0.02513 Eigenvalues --- 0.02555 0.02582 0.02594 0.02628 0.02739 Eigenvalues --- 0.02926 0.03542 0.03635 0.04381 0.04415 Eigenvalues --- 0.04581 0.04834 0.05075 0.05322 0.05365 Eigenvalues --- 0.05444 0.05472 0.05493 0.05507 0.05561 Eigenvalues --- 0.05578 0.05589 0.05612 0.05650 0.05692 Eigenvalues --- 0.05755 0.05771 0.05799 0.05817 0.05860 Eigenvalues --- 0.05873 0.05894 0.05916 0.05967 0.06047 Eigenvalues --- 0.06168 0.06213 0.06544 0.06715 0.07459 Eigenvalues --- 0.07665 0.08677 0.09594 0.11077 0.11564 Eigenvalues --- 0.12682 0.13927 0.14754 0.15275 0.15503 Eigenvalues --- 0.15600 0.15690 0.15763 0.15839 0.15868 Eigenvalues --- 0.15936 0.15960 0.15980 0.15990 0.15993 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16004 0.16005 0.16006 0.16009 0.16011 Eigenvalues --- 0.16018 0.16022 0.16022 0.16030 0.16047 Eigenvalues --- 0.16056 0.16066 0.16068 0.16119 0.16169 Eigenvalues --- 0.16246 0.16336 0.16399 0.16553 0.16666 Eigenvalues --- 0.16821 0.17222 0.17673 0.18015 0.18863 Eigenvalues --- 0.20474 0.20874 0.21652 0.22007 0.22033 Eigenvalues --- 0.22596 0.22950 0.22997 0.23441 0.23490 Eigenvalues --- 0.23710 0.23869 0.24298 0.24882 0.25195 Eigenvalues --- 0.25373 0.26034 0.26394 0.27584 0.28057 Eigenvalues --- 0.29167 0.29259 0.29313 0.29463 0.29751 Eigenvalues --- 0.29994 0.30053 0.30237 0.30468 0.30574 Eigenvalues --- 0.31190 0.32456 0.33222 0.33653 0.34871 Eigenvalues --- 0.35726 0.38204 0.40828 0.41399 0.42212 Eigenvalues --- 0.42853 0.44348 0.44442 0.46595 0.46793 Eigenvalues --- 0.47359 0.48021 0.48316 0.48616 0.49350 Eigenvalues --- 0.49841 0.50823 0.50996 0.51097 0.51184 Eigenvalues --- 0.51276 0.51295 0.51311 0.51328 0.51342 Eigenvalues --- 0.51350 0.51363 0.51364 0.51387 0.51394 Eigenvalues --- 0.51398 0.51414 0.51441 0.51450 0.51463 Eigenvalues --- 0.51469 0.51501 0.51540 0.51557 0.51637 Eigenvalues --- 0.51696 0.51823 0.52063 0.53608 0.54171 Eigenvalues --- 0.55151 0.56155 0.56555 0.57325 0.57603 Eigenvalues --- 0.57622 0.57633 0.57667 0.57681 0.57696 Eigenvalues --- 0.57718 0.57731 0.57752 0.57814 0.57907 Eigenvalues --- 0.58565 0.68930 0.87318 0.96212 1.13606 Eigenvalues --- 9.25200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 RFO step: Lambda=-8.62467422D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08527 0.07714 -0.15965 -0.04597 0.03247 RFO-DIIS coefs: 0.02195 -0.01044 -0.00078 Iteration 1 RMS(Cart)= 0.00024591 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27079 -0.00003 -0.00005 -0.00007 -0.00012 4.27067 R2 4.24629 -0.00002 -0.00016 0.00003 -0.00013 4.24616 R3 3.61424 0.00001 0.00004 0.00004 0.00007 3.61431 R4 3.57847 0.00000 0.00008 -0.00003 0.00005 3.57852 R5 3.86270 -0.00003 -0.00000 -0.00002 -0.00002 3.86268 R6 3.83435 0.00001 -0.00003 0.00003 -0.00000 3.83435 R7 3.88696 0.00002 0.00006 0.00004 0.00009 3.88706 R8 2.95131 0.00001 0.00003 0.00000 0.00003 2.95134 R9 2.58856 0.00001 -0.00000 0.00001 0.00000 2.58856 R10 2.62786 -0.00000 -0.00001 -0.00000 -0.00001 2.62785 R11 2.58302 -0.00000 -0.00003 0.00001 -0.00002 2.58301 R12 2.63964 -0.00000 -0.00001 -0.00000 -0.00001 2.63963 R13 2.83505 -0.00000 0.00003 -0.00002 0.00000 2.83505 R14 2.95051 -0.00001 -0.00004 -0.00000 -0.00004 2.95047 R15 2.57737 0.00001 0.00002 0.00001 0.00002 2.57739 R16 2.62657 0.00001 -0.00000 0.00001 0.00001 2.62658 R17 2.57377 -0.00002 -0.00002 -0.00003 -0.00004 2.57372 R18 2.63817 0.00000 -0.00002 0.00001 -0.00001 2.63816 R19 2.82422 -0.00001 0.00001 -0.00001 -0.00000 2.82422 R20 2.99442 0.00000 0.00002 -0.00001 0.00001 2.99443 R21 2.52402 0.00000 -0.00001 0.00001 0.00000 2.52402 R22 2.61271 0.00000 0.00002 -0.00000 0.00001 2.61273 R23 2.53897 0.00000 -0.00001 0.00000 -0.00000 2.53896 R24 2.62059 -0.00000 -0.00001 0.00001 0.00000 2.62059 R25 2.83176 -0.00001 0.00000 -0.00001 -0.00001 2.83175 R26 3.06531 0.00000 -0.00001 0.00003 0.00001 3.06533 R27 2.05141 -0.00001 0.00001 -0.00002 -0.00001 2.05140 R28 2.56540 -0.00000 0.00002 -0.00001 0.00001 2.56541 R29 2.04880 -0.00001 0.00001 -0.00001 -0.00001 2.04879 R30 2.89512 -0.00001 0.00001 -0.00004 -0.00003 2.89509 R31 2.90326 0.00000 -0.00002 0.00002 -0.00000 2.90326 R32 2.91872 0.00000 -0.00000 0.00002 0.00001 2.91874 R33 2.08130 -0.00000 -0.00000 -0.00001 -0.00001 2.08129 R34 2.07612 -0.00001 0.00001 -0.00002 -0.00001 2.07611 R35 2.08326 0.00001 -0.00000 0.00001 0.00001 2.08327 R36 2.08200 0.00000 0.00001 -0.00001 0.00000 2.08201 R37 2.08423 -0.00000 -0.00000 -0.00001 -0.00001 2.08423 R38 2.07702 -0.00000 -0.00000 -0.00001 -0.00001 2.07701 R39 2.08028 -0.00000 -0.00000 -0.00001 -0.00001 2.08027 R40 2.08241 -0.00000 0.00000 -0.00001 -0.00001 2.08240 R41 2.07915 0.00001 0.00000 0.00001 0.00001 2.07916 R42 2.05191 -0.00001 0.00000 -0.00002 -0.00001 2.05189 R43 2.56934 -0.00000 0.00001 -0.00001 0.00000 2.56934 R44 2.04935 -0.00001 0.00001 -0.00001 -0.00001 2.04935 R45 2.89688 -0.00001 0.00000 -0.00002 -0.00002 2.89686 R46 2.90634 -0.00000 -0.00000 -0.00001 -0.00001 2.90633 R47 2.91192 0.00000 -0.00001 0.00003 0.00001 2.91194 R48 2.08211 -0.00000 0.00000 -0.00000 -0.00000 2.08210 R49 2.07907 0.00001 0.00001 -0.00000 0.00001 2.07907 R50 2.07785 -0.00000 0.00001 -0.00002 -0.00001 2.07784 R51 2.08197 0.00000 -0.00000 -0.00000 -0.00000 2.08196 R52 2.08039 0.00000 -0.00000 -0.00000 -0.00000 2.08039 R53 2.08354 -0.00001 0.00000 -0.00002 -0.00001 2.08352 R54 2.08045 -0.00000 -0.00001 -0.00000 -0.00001 2.08044 R55 2.07989 0.00001 0.00001 0.00000 0.00002 2.07991 R56 2.08292 -0.00000 -0.00000 -0.00000 -0.00001 2.08292 R57 2.05119 -0.00001 0.00000 -0.00002 -0.00002 2.05117 R58 2.05437 -0.00001 0.00000 -0.00001 -0.00001 2.05436 R59 2.58015 -0.00001 0.00001 -0.00002 -0.00001 2.58014 R60 2.04940 -0.00001 0.00000 -0.00002 -0.00001 2.04938 R61 2.89304 -0.00000 -0.00000 -0.00000 -0.00001 2.89303 R62 2.90364 0.00000 0.00000 -0.00000 0.00000 2.90364 R63 2.90565 -0.00000 -0.00002 0.00001 -0.00000 2.90565 R64 2.07803 -0.00000 -0.00000 -0.00000 -0.00001 2.07803 R65 2.08255 0.00000 0.00001 -0.00001 0.00000 2.08255 R66 2.08293 -0.00000 0.00001 -0.00001 -0.00000 2.08292 R67 2.07986 -0.00000 0.00000 -0.00001 -0.00000 2.07986 R68 2.08122 -0.00000 0.00000 -0.00001 -0.00001 2.08121 R69 2.08115 -0.00000 -0.00000 -0.00001 -0.00001 2.08114 R70 2.08043 0.00000 -0.00000 0.00000 -0.00000 2.08042 R71 2.08201 -0.00000 0.00001 -0.00001 -0.00000 2.08201 R72 2.08225 -0.00001 0.00001 -0.00002 -0.00001 2.08224 R73 2.67078 0.00000 -0.00000 0.00001 0.00000 2.67078 R74 2.65918 -0.00001 0.00000 -0.00001 -0.00001 2.65917 R75 2.07516 -0.00000 0.00001 -0.00001 -0.00001 2.07515 R76 2.64173 -0.00000 0.00000 -0.00000 -0.00000 2.64172 R77 2.06700 -0.00001 0.00001 -0.00002 -0.00001 2.06699 R78 2.65206 -0.00000 -0.00000 0.00000 -0.00000 2.65206 R79 2.06641 -0.00001 0.00001 -0.00001 -0.00001 2.06640 R80 2.64309 -0.00000 0.00000 -0.00001 -0.00000 2.64308 R81 2.06702 -0.00001 0.00001 -0.00001 -0.00001 2.06701 R82 2.65354 0.00000 -0.00000 0.00000 0.00000 2.65354 R83 2.07078 -0.00001 0.00000 -0.00001 -0.00001 2.07077 A1 1.69392 -0.00007 0.00001 0.00007 0.00008 1.69401 A2 2.67161 0.00003 -0.00000 0.00004 0.00004 2.67165 A3 1.52408 0.00002 -0.00005 -0.00003 -0.00008 1.52400 A4 1.50950 0.00007 0.00013 -0.00003 0.00010 1.50959 A5 1.52520 -0.00002 -0.00002 -0.00005 -0.00007 1.52513 A6 2.04140 -0.00018 0.00004 -0.00018 -0.00014 2.04126 A7 1.81185 0.00003 0.00006 -0.00007 -0.00001 1.81185 A8 1.94901 -0.00011 0.00002 0.00002 0.00004 1.94905 A9 2.15597 0.00000 -0.00002 -0.00002 -0.00004 2.15593 A10 2.19562 0.00000 0.00001 0.00001 0.00002 2.19565 A11 1.91641 -0.00000 -0.00000 -0.00001 -0.00001 1.91640 A12 1.91435 0.00000 0.00000 0.00001 0.00001 1.91436 A13 2.24857 -0.00001 -0.00006 0.00001 -0.00004 2.24853 A14 2.10814 0.00001 0.00004 -0.00002 0.00003 2.10817 A15 2.13154 0.00000 0.00004 0.00002 0.00005 2.13160 A16 2.23467 -0.00000 -0.00004 -0.00000 -0.00005 2.23462 A17 1.91647 -0.00000 0.00001 -0.00001 -0.00001 1.91647 A18 1.91408 0.00001 0.00002 0.00000 0.00003 1.91411 A19 2.24222 -0.00001 -0.00000 0.00001 0.00001 2.24223 A20 2.12676 -0.00000 -0.00002 -0.00001 -0.00003 2.12672 A21 2.24649 0.00001 0.00001 -0.00001 -0.00000 2.24649 A22 2.15798 -0.00001 -0.00000 0.00001 0.00001 2.15798 A23 1.87872 -0.00000 -0.00001 0.00000 -0.00000 1.87871 A24 1.88315 0.00000 0.00000 -0.00000 0.00000 1.88316 A25 2.22989 0.00000 -0.00002 0.00001 -0.00001 2.22988 A26 2.16923 -0.00000 0.00002 -0.00001 0.00001 2.16924 A27 1.87280 -0.00001 0.00001 -0.00001 0.00000 1.87280 A28 1.91070 0.00002 -0.00001 0.00003 0.00002 1.91072 A29 1.93158 0.00000 -0.00002 -0.00000 -0.00002 1.93156 A30 1.86486 0.00001 0.00002 -0.00002 -0.00000 1.86486 A31 1.94809 0.00001 -0.00003 0.00003 0.00001 1.94809 A32 1.93355 -0.00002 0.00002 -0.00003 -0.00001 1.93354 A33 1.96746 0.00001 0.00001 -0.00001 0.00001 1.96746 A34 2.43358 -0.00001 -0.00002 -0.00000 -0.00003 2.43355 A35 1.84831 -0.00000 0.00001 -0.00001 0.00000 1.84832 A36 2.13094 -0.00000 0.00001 -0.00002 -0.00001 2.13094 A37 1.87341 0.00000 -0.00001 0.00001 0.00001 1.87342 A38 2.27868 0.00000 -0.00000 0.00000 -0.00000 2.27868 A39 1.87033 -0.00000 -0.00000 -0.00001 -0.00001 1.87032 A40 2.13148 -0.00000 0.00001 -0.00002 -0.00001 2.13147 A41 2.28121 0.00000 -0.00000 0.00003 0.00002 2.28123 A42 1.93106 -0.00001 -0.00001 -0.00003 -0.00004 1.93101 A43 1.91250 0.00000 0.00001 -0.00001 0.00001 1.91251 A44 1.88219 0.00000 0.00000 0.00001 0.00002 1.88220 A45 1.95097 -0.00000 0.00001 -0.00002 -0.00000 1.95096 A46 1.87555 0.00000 -0.00000 0.00002 0.00002 1.87557 A47 1.90990 -0.00000 -0.00002 0.00002 0.00001 1.90991 A48 1.88012 -0.00000 0.00001 -0.00002 -0.00001 1.88011 A49 1.96973 -0.00000 -0.00002 -0.00001 -0.00003 1.96970 A50 1.91587 0.00000 0.00002 0.00001 0.00002 1.91589 A51 1.89936 0.00000 0.00001 0.00001 0.00002 1.89937 A52 1.89359 -0.00000 0.00001 0.00000 0.00002 1.89361 A53 1.90365 -0.00000 -0.00003 0.00000 -0.00002 1.90363 A54 1.90254 0.00000 0.00001 0.00001 0.00002 1.90255 A55 1.92740 0.00000 -0.00003 0.00002 -0.00001 1.92739 A56 1.93791 0.00000 0.00002 0.00001 0.00003 1.93794 A57 1.88635 -0.00000 -0.00001 -0.00001 -0.00003 1.88632 A58 1.90372 -0.00000 0.00000 -0.00000 -0.00000 1.90372 A59 1.90506 -0.00000 0.00000 -0.00002 -0.00002 1.90504 A60 1.89152 -0.00000 0.00001 -0.00001 0.00000 1.89153 A61 1.93015 0.00000 0.00001 0.00000 0.00001 1.93016 A62 1.96182 0.00000 -0.00002 0.00002 0.00000 1.96183 A63 1.89653 -0.00000 0.00000 -0.00001 -0.00001 1.89652 A64 1.87947 -0.00000 -0.00000 -0.00001 -0.00001 1.87945 A65 1.90264 -0.00000 -0.00001 0.00000 -0.00000 1.90264 A66 2.04062 0.00001 -0.00002 0.00000 -0.00002 2.04060 A67 2.37586 -0.00001 0.00003 -0.00002 0.00001 2.37587 A68 1.85357 -0.00000 -0.00002 0.00001 -0.00001 1.85356 A69 2.13241 -0.00000 0.00002 -0.00002 -0.00000 2.13241 A70 1.87113 -0.00000 -0.00001 0.00001 -0.00000 1.87113 A71 2.27946 0.00000 -0.00001 0.00002 0.00000 2.27947 A72 1.86813 -0.00000 -0.00001 -0.00001 -0.00001 1.86812 A73 2.13342 -0.00000 -0.00001 -0.00002 -0.00003 2.13339 A74 2.28154 0.00001 0.00001 0.00003 0.00004 2.28158 A75 1.94018 0.00000 -0.00001 0.00003 0.00002 1.94020 A76 1.89490 0.00000 0.00003 -0.00000 0.00002 1.89492 A77 1.88740 -0.00000 -0.00004 -0.00001 -0.00005 1.88735 A78 1.92323 -0.00000 0.00002 -0.00004 -0.00002 1.92321 A79 1.89188 0.00000 0.00005 -0.00003 0.00003 1.89191 A80 1.92611 0.00000 -0.00006 0.00005 -0.00001 1.92611 A81 1.87656 -0.00000 0.00002 -0.00004 -0.00001 1.87655 A82 1.93610 0.00000 0.00004 -0.00001 0.00003 1.93613 A83 1.95990 0.00000 -0.00003 0.00005 0.00002 1.95992 A84 1.89303 -0.00000 0.00001 -0.00001 -0.00001 1.89303 A85 1.89098 0.00000 -0.00002 0.00002 0.00000 1.89098 A86 1.90544 -0.00000 -0.00002 -0.00001 -0.00003 1.90541 A87 1.90596 -0.00000 -0.00005 -0.00001 -0.00005 1.90591 A88 1.92286 0.00000 0.00007 -0.00000 0.00006 1.92292 A89 1.93673 0.00001 -0.00001 0.00004 0.00003 1.93676 A90 1.90324 -0.00000 -0.00001 -0.00002 -0.00002 1.90322 A91 1.88936 -0.00000 -0.00001 -0.00003 -0.00004 1.88932 A92 1.90511 -0.00000 0.00000 0.00001 0.00002 1.90513 A93 1.89796 0.00000 0.00000 0.00002 0.00003 1.89799 A94 1.95902 -0.00000 -0.00004 0.00000 -0.00004 1.95898 A95 1.92759 -0.00000 0.00004 -0.00003 0.00000 1.92760 A96 1.88126 -0.00000 -0.00001 0.00001 0.00000 1.88126 A97 1.89624 -0.00000 0.00000 -0.00001 -0.00001 1.89624 A98 1.90027 0.00000 0.00000 0.00001 0.00001 1.90028 A99 1.91551 -0.00000 0.00001 -0.00001 -0.00000 1.91551 A100 2.17329 0.00001 -0.00001 0.00002 0.00001 2.17331 A101 2.19389 -0.00000 0.00000 -0.00001 -0.00001 2.19388 A102 2.11390 -0.00001 -0.00001 -0.00002 -0.00003 2.11387 A103 1.88349 0.00000 -0.00000 0.00000 0.00000 1.88349 A104 2.28578 0.00000 0.00001 0.00002 0.00003 2.28581 A105 1.86388 -0.00000 -0.00000 0.00001 0.00000 1.86388 A106 2.12772 -0.00000 0.00000 -0.00002 -0.00002 2.12770 A107 2.29157 0.00000 0.00000 0.00001 0.00002 2.29159 A108 1.90814 -0.00000 -0.00000 0.00002 0.00002 1.90816 A109 1.88408 0.00000 0.00001 -0.00001 -0.00000 1.88408 A110 1.88341 0.00000 -0.00000 -0.00001 -0.00001 1.88341 A111 1.92534 0.00000 -0.00000 0.00001 0.00001 1.92536 A112 1.92458 0.00000 0.00001 -0.00001 -0.00000 1.92458 A113 1.93715 -0.00000 -0.00001 -0.00000 -0.00002 1.93713 A114 1.88407 -0.00000 -0.00002 -0.00001 -0.00003 1.88405 A115 1.94243 0.00000 0.00001 -0.00000 0.00000 1.94244 A116 1.94575 0.00000 0.00001 0.00002 0.00003 1.94579 A117 1.89286 -0.00000 0.00000 -0.00001 -0.00001 1.89285 A118 1.88787 -0.00000 -0.00001 -0.00001 -0.00002 1.88785 A119 1.90916 -0.00000 -0.00000 0.00001 0.00001 1.90917 A120 1.89853 0.00000 -0.00000 0.00002 0.00001 1.89854 A121 1.93243 0.00000 0.00001 0.00001 0.00002 1.93246 A122 1.94449 -0.00000 0.00001 -0.00003 -0.00002 1.94447 A123 1.89831 -0.00000 -0.00001 -0.00000 -0.00001 1.89830 A124 1.88671 -0.00000 -0.00001 0.00001 -0.00001 1.88670 A125 1.90228 -0.00000 -0.00000 -0.00000 -0.00000 1.90228 A126 1.89747 0.00000 -0.00002 0.00004 0.00002 1.89749 A127 1.94089 0.00000 -0.00001 0.00001 0.00000 1.94089 A128 1.92648 -0.00000 0.00002 -0.00003 -0.00001 1.92647 A129 1.88708 -0.00000 -0.00001 -0.00001 -0.00002 1.88705 A130 1.90773 -0.00000 0.00000 -0.00001 -0.00001 1.90772 A131 1.90354 0.00000 0.00002 -0.00000 0.00001 1.90355 A132 2.06836 -0.00001 -0.00002 -0.00001 -0.00003 2.06834 A133 2.16875 0.00001 0.00002 0.00001 0.00003 2.16878 A134 2.04429 -0.00000 -0.00000 -0.00000 -0.00000 2.04429 A135 2.07313 -0.00000 -0.00000 -0.00000 -0.00001 2.07312 A136 2.12753 0.00000 0.00000 -0.00000 0.00000 2.12754 A137 2.08251 0.00000 -0.00000 0.00000 0.00000 2.08252 A138 2.09722 0.00000 -0.00000 0.00000 0.00000 2.09722 A139 2.09054 -0.00000 -0.00000 -0.00000 -0.00000 2.09054 A140 2.09542 0.00000 0.00000 -0.00000 0.00000 2.09543 A141 2.09777 0.00000 0.00000 0.00000 0.00000 2.09777 A142 2.08645 0.00000 -0.00000 0.00000 0.00000 2.08645 A143 2.09897 -0.00000 -0.00000 -0.00000 -0.00000 2.09897 A144 2.09506 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A145 2.09579 0.00000 0.00000 -0.00000 0.00000 2.09579 A146 2.09233 0.00000 -0.00000 0.00000 0.00000 2.09234 A147 2.12170 0.00000 -0.00000 0.00000 0.00000 2.12170 A148 2.09126 -0.00000 0.00000 -0.00001 -0.00001 2.09125 A149 2.07021 0.00000 -0.00000 0.00001 0.00001 2.07022 A150 3.21800 -0.00005 -0.00004 0.00005 0.00001 3.21801 A151 3.05511 0.00003 0.00016 -0.00010 0.00006 3.05518 D1 -1.15725 0.00003 0.00000 0.00000 0.00000 -1.15724 D2 -2.83558 -0.00000 -0.00030 -0.00010 -0.00040 -2.83598 D3 2.07082 0.00001 -0.00016 0.00010 -0.00006 2.07076 D4 0.26913 -0.00007 0.00001 0.00012 0.00012 0.26925 D5 2.94273 -0.00003 0.00002 0.00017 0.00019 2.94291 D6 -0.27720 -0.00000 0.00019 0.00030 0.00048 -0.27672 D7 2.53433 -0.00000 0.00017 0.00023 0.00040 2.53473 D8 -1.99944 0.00000 -0.00009 0.00018 0.00009 -1.99936 D9 0.81209 0.00000 -0.00010 0.00011 0.00001 0.81210 D10 1.09932 -0.00000 0.00004 0.00010 0.00014 1.09946 D11 -2.37233 0.00000 0.00002 0.00004 0.00006 -2.37227 D12 1.71109 0.00003 0.00004 0.00002 0.00006 1.71115 D13 -1.22827 0.00003 0.00010 0.00006 0.00016 -1.22811 D14 -0.96951 -0.00000 0.00003 -0.00004 -0.00001 -0.96952 D15 2.37431 -0.00000 0.00009 -0.00000 0.00009 2.37441 D16 0.93164 -0.00012 -0.00001 -0.00015 -0.00016 0.93148 D17 -0.55474 0.00000 0.00007 0.00011 0.00019 -0.55456 D18 1.46296 0.00001 0.00010 0.00010 0.00020 1.46315 D19 -2.68409 0.00000 0.00011 0.00008 0.00018 -2.68390 D20 2.38122 -0.00000 -0.00001 0.00002 0.00001 2.38123 D21 -1.88426 0.00001 0.00001 0.00001 0.00002 -1.88424 D22 0.25188 -0.00000 0.00002 -0.00001 0.00001 0.25189 D23 -0.45292 -0.00001 -0.00009 -0.00014 -0.00023 -0.45316 D24 2.90962 -0.00000 -0.00007 -0.00010 -0.00017 2.90945 D25 2.86560 -0.00000 -0.00002 -0.00007 -0.00008 2.86552 D26 -0.05504 -0.00000 0.00000 -0.00002 -0.00002 -0.05506 D27 0.19553 0.00000 0.00007 0.00011 0.00017 0.19571 D28 -2.92922 0.00001 0.00008 0.00016 0.00023 -2.92899 D29 -3.12797 0.00000 -0.00001 0.00003 0.00001 -3.12796 D30 0.03046 0.00000 0.00000 0.00007 0.00007 0.03053 D31 -2.76645 -0.00000 0.00001 0.00003 0.00004 -2.76641 D32 0.05908 -0.00000 -0.00000 -0.00003 -0.00004 0.05904 D33 0.54353 -0.00001 0.00006 0.00001 0.00007 0.54359 D34 -2.91413 -0.00000 0.00004 -0.00005 -0.00001 -2.91414 D35 -0.04150 0.00000 0.00000 0.00008 0.00008 -0.04141 D36 3.11771 0.00000 -0.00001 0.00001 -0.00000 3.11771 D37 2.94754 0.00000 -0.00005 0.00010 0.00005 2.94759 D38 -0.17644 0.00000 -0.00007 0.00003 -0.00003 -0.17648 D39 0.12719 -0.00000 0.00007 -0.00010 -0.00004 0.12716 D40 -2.03177 -0.00000 0.00005 -0.00006 -0.00001 -2.03178 D41 2.17383 -0.00000 0.00006 -0.00009 -0.00003 2.17380 D42 -2.82966 -0.00000 0.00012 -0.00013 -0.00001 -2.82967 D43 1.29455 -0.00000 0.00011 -0.00009 0.00002 1.29458 D44 -0.78302 -0.00000 0.00012 -0.00012 -0.00000 -0.78303 D45 0.72655 -0.00000 -0.00001 -0.00004 -0.00004 0.72651 D46 -1.32135 -0.00002 -0.00001 -0.00006 -0.00007 -1.32142 D47 2.84556 -0.00001 -0.00004 -0.00002 -0.00006 2.84550 D48 -2.45264 0.00001 -0.00005 0.00001 -0.00005 -2.45268 D49 1.78265 -0.00001 -0.00006 -0.00001 -0.00007 1.78257 D50 -0.33363 0.00000 -0.00008 0.00002 -0.00006 -0.33369 D51 0.16353 0.00000 -0.00002 0.00003 0.00001 0.16354 D52 -3.12354 0.00000 -0.00006 0.00000 -0.00006 -3.12361 D53 -2.94660 -0.00000 0.00002 -0.00000 0.00001 -2.94659 D54 0.04952 -0.00000 -0.00003 -0.00003 -0.00006 0.04946 D55 0.01850 -0.00001 0.00006 -0.00005 0.00001 0.01851 D56 -3.14109 -0.00000 0.00006 -0.00006 0.00000 -3.14109 D57 3.12625 0.00000 0.00002 -0.00001 0.00001 3.12626 D58 -0.03334 0.00000 0.00002 -0.00002 0.00000 -0.03334 D59 2.90681 0.00001 -0.00004 0.00004 0.00000 2.90682 D60 -0.04718 0.00000 0.00002 0.00007 0.00010 -0.04708 D61 -0.21768 0.00001 -0.00012 -0.00005 -0.00018 -0.21785 D62 3.11152 0.00000 -0.00006 -0.00002 -0.00008 3.11144 D63 0.02741 -0.00000 -0.00001 -0.00009 -0.00010 0.02731 D64 -3.12747 -0.00000 -0.00004 -0.00006 -0.00010 -3.12757 D65 -3.12995 -0.00000 0.00007 0.00000 0.00007 -3.12988 D66 -0.00164 -0.00000 0.00003 0.00003 0.00006 -0.00158 D67 -0.17012 0.00000 0.00007 0.00017 0.00024 -0.16988 D68 1.94817 0.00000 0.00011 0.00014 0.00024 1.94841 D69 -2.24494 0.00000 0.00003 0.00019 0.00022 -2.24472 D70 2.99044 0.00001 -0.00002 0.00007 0.00004 2.99048 D71 -1.17447 0.00000 0.00001 0.00003 0.00005 -1.17442 D72 0.91561 0.00000 -0.00006 0.00009 0.00003 0.91564 D73 0.15250 0.00000 -0.00017 -0.00003 -0.00020 0.15230 D74 2.17525 -0.00000 -0.00015 -0.00004 -0.00019 2.17506 D75 -1.98247 -0.00000 -0.00015 -0.00003 -0.00018 -1.98265 D76 -2.99185 -0.00000 0.00002 0.00001 0.00003 -2.99182 D77 -0.96910 -0.00000 0.00004 0.00000 0.00005 -0.96906 D78 1.15637 -0.00000 0.00004 0.00001 0.00005 1.15642 D79 3.13096 -0.00001 0.00013 0.00006 0.00019 3.13115 D80 -0.04292 -0.00000 0.00015 0.00008 0.00023 -0.04269 D81 -0.00822 -0.00000 -0.00004 0.00002 -0.00001 -0.00823 D82 3.10108 0.00000 -0.00001 0.00004 0.00003 3.10111 D83 0.00242 0.00000 -0.00015 -0.00002 -0.00017 0.00225 D84 -3.13395 0.00001 -0.00011 -0.00001 -0.00012 -3.13407 D85 -3.14143 0.00000 0.00001 0.00001 0.00002 -3.14141 D86 0.00538 0.00001 0.00005 0.00003 0.00007 0.00546 D87 0.00785 0.00000 0.00001 -0.00007 -0.00005 0.00780 D88 -3.10098 -0.00000 -0.00001 -0.00009 -0.00010 -3.10107 D89 3.10455 0.00000 0.00001 0.00003 0.00004 3.10459 D90 -0.00428 -0.00000 -0.00002 0.00001 -0.00001 -0.00428 D91 -0.00431 0.00000 0.00002 0.00008 0.00010 -0.00422 D92 3.13096 -0.00000 0.00004 -0.00001 0.00003 3.13099 D93 -3.10295 -0.00000 0.00002 -0.00002 0.00001 -3.10294 D94 0.03232 -0.00000 0.00005 -0.00010 -0.00006 0.03226 D95 0.03294 -0.00000 -0.00008 -0.00011 -0.00019 0.03275 D96 2.12775 -0.00000 -0.00008 -0.00009 -0.00017 2.12758 D97 -2.06055 -0.00001 -0.00009 -0.00010 -0.00019 -2.06074 D98 3.12282 -0.00000 -0.00009 0.00001 -0.00009 3.12273 D99 -1.06556 -0.00000 -0.00009 0.00003 -0.00006 -1.06562 D100 1.02933 -0.00000 -0.00010 0.00001 -0.00009 1.02924 D101 1.14042 -0.00001 0.00006 -0.00006 0.00000 1.14042 D102 -1.93508 -0.00001 0.00003 -0.00005 -0.00002 -1.93510 D103 -0.94414 0.00000 0.00008 -0.00007 0.00001 -0.94413 D104 2.26354 0.00000 0.00005 -0.00006 -0.00002 2.26353 D105 -3.02002 0.00001 0.00006 -0.00004 0.00001 -3.02001 D106 0.18766 0.00000 0.00002 -0.00004 -0.00001 0.18765 D107 0.00656 -0.00000 -0.00000 -0.00009 -0.00009 0.00647 D108 3.12848 -0.00000 0.00002 -0.00002 -0.00000 3.12848 D109 -3.11625 -0.00000 0.00001 -0.00004 -0.00003 -3.11628 D110 0.00566 0.00000 0.00003 0.00004 0.00007 0.00573 D111 3.11001 0.00000 0.00008 0.00007 0.00015 3.11015 D112 -1.07608 0.00000 0.00008 0.00006 0.00014 -1.07594 D113 1.05133 0.00000 0.00005 0.00007 0.00011 1.05144 D114 -1.03652 0.00000 0.00010 0.00003 0.00012 -1.03640 D115 1.06058 0.00000 0.00010 0.00002 0.00012 1.06070 D116 -3.09520 -0.00000 0.00006 0.00003 0.00009 -3.09510 D117 1.05929 -0.00000 0.00008 0.00006 0.00014 1.05943 D118 -3.12680 -0.00000 0.00009 0.00005 0.00014 -3.12666 D119 -0.99939 -0.00000 0.00005 0.00006 0.00011 -0.99928 D120 -3.04684 -0.00000 0.00028 -0.00014 0.00014 -3.04670 D121 -0.97698 -0.00000 0.00026 -0.00015 0.00012 -0.97687 D122 1.13873 -0.00000 0.00026 -0.00015 0.00011 1.13884 D123 1.08912 0.00000 0.00028 -0.00009 0.00019 1.08931 D124 -3.12422 0.00000 0.00026 -0.00009 0.00017 -3.12405 D125 -1.00851 0.00000 0.00026 -0.00010 0.00016 -1.00834 D126 -0.98644 0.00000 0.00029 -0.00012 0.00017 -0.98627 D127 1.08341 0.00000 0.00027 -0.00012 0.00015 1.08356 D128 -3.08407 0.00000 0.00026 -0.00012 0.00014 -3.08393 D129 -3.00728 0.00000 0.00006 0.00011 0.00017 -3.00711 D130 -0.93013 0.00000 0.00008 0.00009 0.00017 -0.92996 D131 1.20080 0.00000 0.00007 0.00011 0.00018 1.20098 D132 -0.92502 -0.00000 0.00004 0.00009 0.00013 -0.92488 D133 1.15214 -0.00000 0.00006 0.00007 0.00014 1.15227 D134 -3.00012 0.00000 0.00005 0.00009 0.00014 -2.99998 D135 1.19667 -0.00000 0.00005 0.00010 0.00014 1.19681 D136 -3.00936 -0.00000 0.00007 0.00008 0.00014 -3.00921 D137 -0.87843 0.00000 0.00005 0.00010 0.00015 -0.87828 D138 0.00355 -0.00000 -0.00000 0.00006 0.00006 0.00361 D139 -3.12322 -0.00000 0.00003 0.00003 0.00006 -3.12316 D140 3.12508 -0.00000 -0.00000 0.00005 0.00005 3.12513 D141 -0.00169 -0.00000 0.00003 0.00003 0.00006 -0.00164 D142 -3.07145 0.00000 -0.00024 0.00010 -0.00014 -3.07159 D143 -1.00423 0.00000 -0.00019 0.00005 -0.00014 -1.00437 D144 1.13328 -0.00000 -0.00021 0.00007 -0.00015 1.13313 D145 1.11011 0.00000 -0.00028 0.00011 -0.00017 1.10994 D146 -3.10585 0.00000 -0.00024 0.00006 -0.00018 -3.10603 D147 -0.96834 0.00000 -0.00025 0.00008 -0.00018 -0.96852 D148 -0.99931 -0.00000 -0.00025 0.00008 -0.00017 -0.99948 D149 1.06791 -0.00000 -0.00021 0.00004 -0.00017 1.06773 D150 -3.07777 -0.00000 -0.00023 0.00005 -0.00018 -3.07795 D151 3.12217 -0.00000 -0.00024 0.00003 -0.00021 3.12196 D152 -1.07109 -0.00000 -0.00024 0.00000 -0.00024 -1.07133 D153 1.04085 0.00000 -0.00020 0.00004 -0.00016 1.04069 D154 -1.03236 -0.00000 -0.00022 0.00004 -0.00018 -1.03254 D155 1.05756 -0.00000 -0.00022 0.00001 -0.00020 1.05735 D156 -3.11368 0.00000 -0.00018 0.00005 -0.00012 -3.11381 D157 1.05643 0.00000 -0.00018 0.00002 -0.00016 1.05627 D158 -3.13683 -0.00000 -0.00018 -0.00001 -0.00019 -3.13702 D159 -1.02489 0.00000 -0.00013 0.00003 -0.00011 -1.02499 D160 3.08700 -0.00000 -0.00022 -0.00008 -0.00030 3.08671 D161 -1.11634 -0.00000 -0.00025 -0.00006 -0.00030 -1.11665 D162 1.00775 -0.00000 -0.00024 -0.00007 -0.00031 1.00744 D163 0.98178 -0.00000 -0.00021 -0.00010 -0.00031 0.98147 D164 3.06162 -0.00000 -0.00024 -0.00007 -0.00032 3.06130 D165 -1.09747 -0.00000 -0.00024 -0.00008 -0.00032 -1.09779 D166 -1.12586 0.00000 -0.00024 -0.00007 -0.00030 -1.12616 D167 0.95398 0.00000 -0.00027 -0.00004 -0.00031 0.95367 D168 3.07807 0.00000 -0.00026 -0.00005 -0.00031 3.07776 D169 -0.00064 -0.00001 -0.00004 -0.00006 -0.00010 -0.00074 D170 -3.13508 -0.00000 -0.00006 0.00004 -0.00003 -3.13511 D171 -3.13631 -0.00000 0.00001 -0.00005 -0.00004 -3.13635 D172 0.01243 0.00000 -0.00002 0.00005 0.00003 0.01246 D173 -3.14048 0.00000 -0.00003 0.00008 0.00005 -3.14043 D174 -1.06521 -0.00000 -0.00003 0.00006 0.00002 -1.06518 D175 1.07159 0.00000 -0.00002 0.00008 0.00006 1.07166 D176 1.07342 -0.00000 -0.00004 0.00007 0.00003 1.07345 D177 -3.13449 -0.00000 -0.00004 0.00005 0.00001 -3.13448 D178 -0.99769 0.00000 -0.00003 0.00008 0.00005 -0.99765 D179 -1.07247 0.00000 -0.00003 0.00008 0.00005 -1.07242 D180 1.00281 -0.00000 -0.00003 0.00005 0.00002 1.00283 D181 3.13961 0.00000 -0.00002 0.00008 0.00007 3.13967 D182 -3.13770 -0.00000 0.00001 -0.00007 -0.00006 -3.13776 D183 -1.05265 -0.00000 0.00001 -0.00006 -0.00005 -1.05270 D184 1.06743 -0.00000 0.00002 -0.00007 -0.00005 1.06738 D185 -1.05376 -0.00000 0.00001 -0.00005 -0.00003 -1.05379 D186 1.03129 -0.00000 0.00001 -0.00003 -0.00003 1.03127 D187 -3.13182 -0.00000 0.00002 -0.00005 -0.00003 -3.13184 D188 1.08477 0.00000 0.00002 -0.00006 -0.00004 1.08473 D189 -3.11336 0.00000 0.00001 -0.00005 -0.00003 -3.11340 D190 -0.99329 0.00000 0.00003 -0.00006 -0.00003 -0.99332 D191 3.11874 -0.00000 0.00005 -0.00020 -0.00015 3.11860 D192 -1.08877 -0.00000 0.00002 -0.00018 -0.00016 -1.08893 D193 1.02640 -0.00000 0.00005 -0.00020 -0.00015 1.02625 D194 1.03565 -0.00000 0.00005 -0.00021 -0.00016 1.03549 D195 3.11132 -0.00000 0.00002 -0.00019 -0.00017 3.11115 D196 -1.05670 -0.00000 0.00005 -0.00021 -0.00016 -1.05686 D197 -1.10332 -0.00000 0.00006 -0.00022 -0.00016 -1.10348 D198 0.97235 -0.00000 0.00002 -0.00020 -0.00017 0.97218 D199 3.08752 -0.00000 0.00005 -0.00022 -0.00016 3.08736 D200 0.04450 -0.00000 -0.00001 -0.00000 -0.00001 0.04448 D201 -3.09209 -0.00000 -0.00001 0.00000 -0.00001 -3.09210 D202 3.12472 0.00000 0.00002 -0.00001 0.00001 3.12473 D203 -0.01187 0.00000 0.00002 -0.00000 0.00002 -0.01185 D204 3.08808 -0.00000 0.00002 -0.00001 0.00001 3.08809 D205 -0.04794 0.00000 0.00001 0.00002 0.00003 -0.04790 D206 0.01174 -0.00000 -0.00001 -0.00000 -0.00001 0.01173 D207 -3.12427 -0.00000 -0.00002 0.00003 0.00001 -3.12426 D208 -3.13991 -0.00000 -0.00001 -0.00001 -0.00002 -3.13993 D209 0.00393 -0.00000 -0.00001 0.00000 -0.00001 0.00392 D210 0.00671 -0.00000 -0.00001 -0.00000 -0.00001 0.00670 D211 -3.13263 -0.00000 -0.00001 0.00001 -0.00000 -3.13263 D212 -3.14042 -0.00000 0.00002 -0.00003 -0.00001 -3.14043 D213 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D214 0.00342 -0.00000 0.00002 -0.00002 -0.00000 0.00342 D215 -3.13479 0.00000 0.00000 0.00001 0.00001 -3.13478 D216 3.13455 0.00000 0.00001 -0.00001 -0.00000 3.13455 D217 -0.00465 0.00000 0.00000 0.00000 0.00001 -0.00464 D218 -0.00365 0.00000 -0.00001 0.00002 0.00000 -0.00365 D219 3.14033 0.00000 -0.00001 0.00003 0.00001 3.14034 D220 -0.00375 0.00000 0.00000 0.00000 0.00000 -0.00375 D221 3.13233 -0.00000 0.00001 -0.00003 -0.00002 3.13231 D222 3.14023 0.00000 -0.00000 0.00001 0.00001 3.14024 D223 -0.00688 -0.00000 0.00000 -0.00001 -0.00001 -0.00689 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001115 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-4.217847D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.26 -DE/DX = 0.0 ! ! R2 R(1,5) 2.247 -DE/DX = 0.0 ! ! R3 R(1,13) 1.9126 -DE/DX = 0.0 ! ! R4 R(1,31) 1.8936 -DE/DX = 0.0 ! ! R5 R(2,79) 2.0441 -DE/DX = 0.0 ! ! R6 R(3,4) 2.0291 -DE/DX = 0.0 ! ! R7 R(4,5) 2.0569 -DE/DX = 0.0 ! ! R8 R(6,12) 1.5618 -DE/DX = 0.0 ! ! R9 R(6,13) 1.3698 -DE/DX = 0.0 ! ! R10 R(6,14) 1.3906 -DE/DX = 0.0 ! ! R11 R(7,13) 1.3669 -DE/DX = 0.0 ! ! R12 R(7,16) 1.3968 -DE/DX = 0.0 ! ! R13 R(7,18) 1.5002 -DE/DX = 0.0 ! ! R14 R(8,12) 1.5613 -DE/DX = 0.0 ! ! R15 R(8,31) 1.3639 -DE/DX = 0.0 ! ! R16 R(8,32) 1.3899 -DE/DX = 0.0 ! ! R17 R(9,31) 1.362 -DE/DX = 0.0 ! ! R18 R(9,34) 1.3961 -DE/DX = 0.0 ! ! R19 R(9,36) 1.4945 -DE/DX = 0.0 ! ! R20 R(10,12) 1.5846 -DE/DX = 0.0 ! ! R21 R(10,49) 1.3357 -DE/DX = 0.0 ! ! R22 R(10,51) 1.3826 -DE/DX = 0.0 ! ! R23 R(11,49) 1.3436 -DE/DX = 0.0 ! ! R24 R(11,53) 1.3868 -DE/DX = 0.0 ! ! R25 R(11,55) 1.4985 -DE/DX = 0.0 ! ! R26 R(12,68) 1.6221 -DE/DX = 0.0 ! ! R27 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R28 R(14,16) 1.3576 -DE/DX = 0.0 ! ! R29 R(16,17) 1.0842 -DE/DX = 0.0 ! ! R30 R(18,19) 1.532 -DE/DX = 0.0 ! ! R31 R(18,23) 1.5363 -DE/DX = 0.0 ! ! R32 R(18,27) 1.5445 -DE/DX = 0.0 ! ! R33 R(19,20) 1.1014 -DE/DX = 0.0 ! ! R34 R(19,21) 1.0986 -DE/DX = 0.0 ! ! R35 R(19,22) 1.1024 -DE/DX = 0.0 ! ! R36 R(23,24) 1.1017 -DE/DX = 0.0 ! ! R37 R(23,25) 1.1029 -DE/DX = 0.0 ! ! R38 R(23,26) 1.0991 -DE/DX = 0.0 ! ! R39 R(27,28) 1.1008 -DE/DX = 0.0 ! ! R40 R(27,29) 1.102 -DE/DX = 0.0 ! ! R41 R(27,30) 1.1002 -DE/DX = 0.0 ! ! R42 R(32,33) 1.0858 -DE/DX = 0.0 ! ! R43 R(32,34) 1.3596 -DE/DX = 0.0 ! ! R44 R(34,35) 1.0845 -DE/DX = 0.0 ! ! R45 R(36,37) 1.533 -DE/DX = 0.0 ! ! R46 R(36,41) 1.538 -DE/DX = 0.0 ! ! R47 R(36,45) 1.5409 -DE/DX = 0.0 ! ! R48 R(37,38) 1.1018 -DE/DX = 0.0 ! ! R49 R(37,39) 1.1002 -DE/DX = 0.0 ! ! R50 R(37,40) 1.0996 -DE/DX = 0.0 ! ! R51 R(41,42) 1.1017 -DE/DX = 0.0 ! ! R52 R(41,43) 1.1009 -DE/DX = 0.0 ! ! R53 R(41,44) 1.1026 -DE/DX = 0.0 ! ! R54 R(45,46) 1.1009 -DE/DX = 0.0 ! ! R55 R(45,47) 1.1006 -DE/DX = 0.0 ! ! R56 R(45,48) 1.1022 -DE/DX = 0.0 ! ! R57 R(49,50) 1.0854 -DE/DX = 0.0 ! ! R58 R(51,52) 1.0871 -DE/DX = 0.0 ! ! R59 R(51,53) 1.3654 -DE/DX = 0.0 ! ! R60 R(53,54) 1.0845 -DE/DX = 0.0 ! ! R61 R(55,56) 1.5309 -DE/DX = 0.0 ! ! R62 R(55,60) 1.5365 -DE/DX = 0.0 ! ! R63 R(55,64) 1.5376 -DE/DX = 0.0 ! ! R64 R(56,57) 1.0996 -DE/DX = 0.0 ! ! R65 R(56,58) 1.102 -DE/DX = 0.0 ! ! R66 R(56,59) 1.1022 -DE/DX = 0.0 ! ! R67 R(60,61) 1.1006 -DE/DX = 0.0 ! ! R68 R(60,62) 1.1013 -DE/DX = 0.0 ! ! R69 R(60,63) 1.1013 -DE/DX = 0.0 ! ! R70 R(64,65) 1.1009 -DE/DX = 0.0 ! ! R71 R(64,66) 1.1018 -DE/DX = 0.0 ! ! R72 R(64,67) 1.1019 -DE/DX = 0.0 ! ! R73 R(68,69) 1.4133 -DE/DX = 0.0 ! ! R74 R(68,77) 1.4072 -DE/DX = 0.0 ! ! R75 R(69,70) 1.0981 -DE/DX = 0.0 ! ! R76 R(69,71) 1.3979 -DE/DX = 0.0 ! ! R77 R(71,72) 1.0938 -DE/DX = 0.0 ! ! R78 R(71,73) 1.4034 -DE/DX = 0.0 ! ! R79 R(73,74) 1.0935 -DE/DX = 0.0 ! ! R80 R(73,75) 1.3987 -DE/DX = 0.0 ! ! R81 R(75,76) 1.0938 -DE/DX = 0.0 ! ! R82 R(75,77) 1.4042 -DE/DX = 0.0 ! ! R83 R(77,78) 1.0958 -DE/DX = 0.0 ! ! A1 A(2,1,5) 97.0546 -DE/DX = -0.0001 ! ! A2 A(2,1,13) 153.0722 -DE/DX = 0.0 ! ! A3 A(2,1,31) 87.3233 -DE/DX = 0.0 ! ! A4 A(5,1,13) 86.4877 -DE/DX = 0.0001 ! ! A5 A(13,1,31) 87.3875 -DE/DX = 0.0 ! ! A6 A(1,2,79) 116.9634 -DE/DX = -0.0002 ! ! A7 A(3,4,5) 103.8116 -DE/DX = 0.0 ! ! A8 A(1,5,4) 111.6699 -DE/DX = -0.0001 ! ! A9 A(12,6,13) 123.5277 -DE/DX = 0.0 ! ! A10 A(12,6,14) 125.8 -DE/DX = 0.0 ! ! A11 A(13,6,14) 109.8025 -DE/DX = 0.0 ! ! A12 A(13,7,16) 109.6843 -DE/DX = 0.0 ! ! A13 A(13,7,18) 128.8336 -DE/DX = 0.0 ! ! A14 A(16,7,18) 120.7877 -DE/DX = 0.0 ! ! A15 A(12,8,31) 122.1285 -DE/DX = 0.0 ! ! A16 A(12,8,32) 128.0369 -DE/DX = 0.0 ! ! A17 A(31,8,32) 109.8058 -DE/DX = 0.0 ! ! A18 A(31,9,34) 109.6688 -DE/DX = 0.0 ! ! A19 A(31,9,36) 128.4697 -DE/DX = 0.0 ! ! A20 A(34,9,36) 121.8542 -DE/DX = 0.0 ! ! A21 A(12,10,49) 128.7144 -DE/DX = 0.0 ! ! A22 A(12,10,51) 123.643 -DE/DX = 0.0 ! ! A23 A(49,10,51) 107.6425 -DE/DX = 0.0 ! ! A24 A(49,11,53) 107.8967 -DE/DX = 0.0 ! ! A25 A(49,11,55) 127.7631 -DE/DX = 0.0 ! ! A26 A(53,11,55) 124.2876 -DE/DX = 0.0 ! ! A27 A(6,12,8) 107.3033 -DE/DX = 0.0 ! ! A28 A(6,12,10) 109.4751 -DE/DX = 0.0 ! ! A29 A(6,12,68) 110.6714 -DE/DX = 0.0 ! ! A30 A(8,12,10) 106.8488 -DE/DX = 0.0 ! ! A31 A(8,12,68) 111.6171 -DE/DX = 0.0 ! ! A32 A(10,12,68) 110.7843 -DE/DX = 0.0 ! ! A33 A(1,13,6) 112.7271 -DE/DX = 0.0 ! ! A34 A(1,13,7) 139.4338 -DE/DX = 0.0 ! ! A35 A(6,13,7) 105.9005 -DE/DX = 0.0 ! ! A36 A(6,14,15) 122.0942 -DE/DX = 0.0 ! ! A37 A(6,14,16) 107.3386 -DE/DX = 0.0 ! ! A38 A(15,14,16) 130.5586 -DE/DX = 0.0 ! ! A39 A(7,16,14) 107.1621 -DE/DX = 0.0 ! ! A40 A(7,16,17) 122.1249 -DE/DX = 0.0 ! ! A41 A(14,16,17) 130.7035 -DE/DX = 0.0 ! ! A42 A(7,18,19) 110.6413 -DE/DX = 0.0 ! ! A43 A(7,18,23) 109.5783 -DE/DX = 0.0 ! ! A44 A(7,18,27) 107.8413 -DE/DX = 0.0 ! ! A45 A(19,18,23) 111.7821 -DE/DX = 0.0 ! ! A46 A(19,18,27) 107.4614 -DE/DX = 0.0 ! ! A47 A(23,18,27) 109.4293 -DE/DX = 0.0 ! ! A48 A(18,19,20) 107.7227 -DE/DX = 0.0 ! ! A49 A(18,19,21) 112.857 -DE/DX = 0.0 ! ! A50 A(18,19,22) 109.7711 -DE/DX = 0.0 ! ! A51 A(20,19,21) 108.8251 -DE/DX = 0.0 ! ! A52 A(20,19,22) 108.4946 -DE/DX = 0.0 ! ! A53 A(21,19,22) 109.0712 -DE/DX = 0.0 ! ! A54 A(18,23,24) 109.0072 -DE/DX = 0.0 ! ! A55 A(18,23,25) 110.4317 -DE/DX = 0.0 ! ! A56 A(18,23,26) 111.0341 -DE/DX = 0.0 ! ! A57 A(24,23,25) 108.0798 -DE/DX = 0.0 ! ! A58 A(24,23,26) 109.075 -DE/DX = 0.0 ! ! A59 A(25,23,26) 109.1517 -DE/DX = 0.0 ! ! A60 A(18,27,28) 108.3763 -DE/DX = 0.0 ! ! A61 A(18,27,29) 110.5892 -DE/DX = 0.0 ! ! A62 A(18,27,30) 112.4041 -DE/DX = 0.0 ! ! A63 A(28,27,29) 108.6629 -DE/DX = 0.0 ! ! A64 A(28,27,30) 107.6856 -DE/DX = 0.0 ! ! A65 A(29,27,30) 109.0132 -DE/DX = 0.0 ! ! A66 A(1,31,8) 116.9187 -DE/DX = 0.0 ! ! A67 A(1,31,9) 136.1268 -DE/DX = 0.0 ! ! A68 A(8,31,9) 106.2017 -DE/DX = 0.0 ! ! A69 A(8,32,33) 122.1783 -DE/DX = 0.0 ! ! A70 A(8,32,34) 107.2081 -DE/DX = 0.0 ! ! A71 A(33,32,34) 130.6037 -DE/DX = 0.0 ! ! A72 A(9,34,32) 107.036 -DE/DX = 0.0 ! ! A73 A(9,34,35) 122.236 -DE/DX = 0.0 ! ! A74 A(32,34,35) 130.7226 -DE/DX = 0.0 ! ! A75 A(9,36,37) 111.1639 -DE/DX = 0.0 ! ! A76 A(9,36,41) 108.5697 -DE/DX = 0.0 ! ! A77 A(9,36,45) 108.1399 -DE/DX = 0.0 ! ! A78 A(37,36,41) 110.193 -DE/DX = 0.0 ! ! A79 A(37,36,45) 108.3968 -DE/DX = 0.0 ! ! A80 A(41,36,45) 110.3583 -DE/DX = 0.0 ! ! A81 A(36,37,38) 107.519 -DE/DX = 0.0 ! ! A82 A(36,37,39) 110.9302 -DE/DX = 0.0 ! ! A83 A(36,37,40) 112.2939 -DE/DX = 0.0 ! ! A84 A(38,37,39) 108.4629 -DE/DX = 0.0 ! ! A85 A(38,37,40) 108.3449 -DE/DX = 0.0 ! ! A86 A(39,37,40) 109.1739 -DE/DX = 0.0 ! ! A87 A(36,41,42) 109.2034 -DE/DX = 0.0 ! ! A88 A(36,41,43) 110.1717 -DE/DX = 0.0 ! ! A89 A(36,41,44) 110.9662 -DE/DX = 0.0 ! ! A90 A(42,41,43) 109.0476 -DE/DX = 0.0 ! ! A91 A(42,41,44) 108.2522 -DE/DX = 0.0 ! ! A92 A(43,41,44) 109.1549 -DE/DX = 0.0 ! ! A93 A(36,45,46) 108.7452 -DE/DX = 0.0 ! ! A94 A(36,45,47) 112.2435 -DE/DX = 0.0 ! ! A95 A(36,45,48) 110.443 -DE/DX = 0.0 ! ! A96 A(46,45,47) 107.7883 -DE/DX = 0.0 ! ! A97 A(46,45,48) 108.6467 -DE/DX = 0.0 ! ! A98 A(47,45,48) 108.8772 -DE/DX = 0.0 ! ! A99 A(10,49,11) 109.7505 -DE/DX = 0.0 ! ! A100 A(10,49,50) 124.5206 -DE/DX = 0.0 ! ! A101 A(11,49,50) 125.7004 -DE/DX = 0.0 ! ! A102 A(10,51,52) 121.1175 -DE/DX = 0.0 ! ! A103 A(10,51,53) 107.9159 -DE/DX = 0.0 ! ! A104 A(52,51,53) 130.9658 -DE/DX = 0.0 ! ! A105 A(11,53,51) 106.7922 -DE/DX = 0.0 ! ! A106 A(11,53,54) 121.9091 -DE/DX = 0.0 ! ! A107 A(51,53,54) 131.2974 -DE/DX = 0.0 ! ! A108 A(11,55,56) 109.3286 -DE/DX = 0.0 ! ! A109 A(11,55,60) 107.9499 -DE/DX = 0.0 ! ! A110 A(11,55,64) 107.9117 -DE/DX = 0.0 ! ! A111 A(56,55,60) 110.3141 -DE/DX = 0.0 ! ! A112 A(56,55,64) 110.2706 -DE/DX = 0.0 ! ! A113 A(60,55,64) 110.9904 -DE/DX = 0.0 ! ! A114 A(55,56,57) 107.9495 -DE/DX = 0.0 ! ! A115 A(55,56,58) 111.2932 -DE/DX = 0.0 ! ! A116 A(55,56,59) 111.4835 -DE/DX = 0.0 ! ! A117 A(57,56,58) 108.4528 -DE/DX = 0.0 ! ! A118 A(57,56,59) 108.1669 -DE/DX = 0.0 ! ! A119 A(58,56,59) 109.3868 -DE/DX = 0.0 ! ! A120 A(55,60,61) 108.7775 -DE/DX = 0.0 ! ! A121 A(55,60,62) 110.7203 -DE/DX = 0.0 ! ! A122 A(55,60,63) 111.4109 -DE/DX = 0.0 ! ! A123 A(61,60,62) 108.7654 -DE/DX = 0.0 ! ! A124 A(61,60,63) 108.1003 -DE/DX = 0.0 ! ! A125 A(62,60,63) 108.9926 -DE/DX = 0.0 ! ! A126 A(55,64,65) 108.7169 -DE/DX = 0.0 ! ! A127 A(55,64,66) 111.2049 -DE/DX = 0.0 ! ! A128 A(55,64,67) 110.3791 -DE/DX = 0.0 ! ! A129 A(65,64,66) 108.1215 -DE/DX = 0.0 ! ! A130 A(65,64,67) 109.3049 -DE/DX = 0.0 ! ! A131 A(66,64,67) 109.065 -DE/DX = 0.0 ! ! A132 A(12,68,69) 118.5085 -DE/DX = 0.0 ! ! A133 A(12,68,77) 124.2602 -DE/DX = 0.0 ! ! A134 A(69,68,77) 117.1291 -DE/DX = 0.0 ! ! A135 A(68,69,70) 118.7814 -DE/DX = 0.0 ! ! A136 A(68,69,71) 121.8987 -DE/DX = 0.0 ! ! A137 A(70,69,71) 119.3193 -DE/DX = 0.0 ! ! A138 A(69,71,72) 120.1619 -DE/DX = 0.0 ! ! A139 A(69,71,73) 119.779 -DE/DX = 0.0 ! ! A140 A(72,71,73) 120.059 -DE/DX = 0.0 ! ! A141 A(71,73,74) 120.1931 -DE/DX = 0.0 ! ! A142 A(71,73,75) 119.5445 -DE/DX = 0.0 ! ! A143 A(74,73,75) 120.2621 -DE/DX = 0.0 ! ! A144 A(73,75,76) 120.0379 -DE/DX = 0.0 ! ! A145 A(73,75,77) 120.0801 -DE/DX = 0.0 ! ! A146 A(76,75,77) 119.8819 -DE/DX = 0.0 ! ! A147 A(68,77,75) 121.5644 -DE/DX = 0.0 ! ! A148 A(68,77,78) 119.8204 -DE/DX = 0.0 ! ! A149 A(75,77,78) 118.6145 -DE/DX = 0.0 ! ! A150 L(5,1,31,2,-1) 184.3779 -DE/DX = 0.0 ! ! A151 L(5,1,31,2,-2) 175.0451 -DE/DX = 0.0 ! ! D1 D(5,1,2,79) -66.3054 -DE/DX = 0.0 ! ! D2 D(13,1,2,79) -162.4668 -DE/DX = 0.0 ! ! D3 D(31,1,2,79) 118.6495 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 15.42 -DE/DX = -0.0001 ! ! D5 D(13,1,5,4) 168.6058 -DE/DX = 0.0 ! ! D6 D(2,1,13,6) -15.8824 -DE/DX = 0.0 ! ! D7 D(2,1,13,7) 145.2066 -DE/DX = 0.0 ! ! D8 D(5,1,13,6) -114.5597 -DE/DX = 0.0 ! ! D9 D(5,1,13,7) 46.5293 -DE/DX = 0.0 ! ! D10 D(31,1,13,6) 62.9863 -DE/DX = 0.0 ! ! D11 D(31,1,13,7) -135.9248 -DE/DX = 0.0 ! ! D12 D(2,1,31,8) 98.0384 -DE/DX = 0.0 ! ! D13 D(2,1,31,9) -70.3745 -DE/DX = 0.0 ! ! D14 D(13,1,31,8) -55.5489 -DE/DX = 0.0 ! ! D15 D(13,1,31,9) 136.0382 -DE/DX = 0.0 ! ! D16 D(3,4,5,1) 53.3792 -DE/DX = -0.0001 ! ! D17 D(13,6,12,8) -31.7844 -DE/DX = 0.0 ! ! D18 D(13,6,12,10) 83.8213 -DE/DX = 0.0 ! ! D19 D(13,6,12,68) -153.7868 -DE/DX = 0.0 ! ! D20 D(14,6,12,8) 136.434 -DE/DX = 0.0 ! ! D21 D(14,6,12,10) -107.9603 -DE/DX = 0.0 ! ! D22 D(14,6,12,68) 14.4316 -DE/DX = 0.0 ! ! D23 D(12,6,13,1) -25.9507 -DE/DX = 0.0 ! ! D24 D(12,6,13,7) 166.7088 -DE/DX = 0.0 ! ! D25 D(14,6,13,1) 164.187 -DE/DX = 0.0 ! ! D26 D(14,6,13,7) -3.1536 -DE/DX = 0.0 ! ! D27 D(12,6,14,15) 11.2031 -DE/DX = 0.0 ! ! D28 D(12,6,14,16) -167.8321 -DE/DX = 0.0 ! ! D29 D(13,6,14,15) -179.2195 -DE/DX = 0.0 ! ! D30 D(13,6,14,16) 1.7452 -DE/DX = 0.0 ! ! D31 D(16,7,13,1) -158.5061 -DE/DX = 0.0 ! ! D32 D(16,7,13,6) 3.3848 -DE/DX = 0.0 ! ! D33 D(18,7,13,1) 31.1418 -DE/DX = 0.0 ! ! D34 D(18,7,13,6) -166.9673 -DE/DX = 0.0 ! ! D35 D(13,7,16,14) -2.3776 -DE/DX = 0.0 ! ! D36 D(13,7,16,17) 178.6315 -DE/DX = 0.0 ! ! D37 D(18,7,16,14) 168.8815 -DE/DX = 0.0 ! ! D38 D(18,7,16,17) -10.1094 -DE/DX = 0.0 ! ! D39 D(13,7,18,19) 7.2876 -DE/DX = 0.0 ! ! D40 D(13,7,18,23) -116.4121 -DE/DX = 0.0 ! ! D41 D(13,7,18,27) 124.5515 -DE/DX = 0.0 ! ! D42 D(16,7,18,19) -162.1279 -DE/DX = 0.0 ! ! D43 D(16,7,18,23) 74.1724 -DE/DX = 0.0 ! ! D44 D(16,7,18,27) -44.8639 -DE/DX = 0.0 ! ! D45 D(31,8,12,6) 41.6282 -DE/DX = 0.0 ! ! D46 D(31,8,12,10) -75.7079 -DE/DX = 0.0 ! ! D47 D(31,8,12,68) 163.0385 -DE/DX = 0.0 ! ! D48 D(32,8,12,6) -140.5259 -DE/DX = 0.0 ! ! D49 D(32,8,12,10) 102.1381 -DE/DX = 0.0 ! ! D50 D(32,8,12,68) -19.1155 -DE/DX = 0.0 ! ! D51 D(12,8,31,1) 9.3694 -DE/DX = 0.0 ! ! D52 D(12,8,31,9) -178.9658 -DE/DX = 0.0 ! ! D53 D(32,8,31,1) -168.8275 -DE/DX = 0.0 ! ! D54 D(32,8,31,9) 2.8373 -DE/DX = 0.0 ! ! D55 D(12,8,32,33) 1.0599 -DE/DX = 0.0 ! ! D56 D(12,8,32,34) -179.9713 -DE/DX = 0.0 ! ! D57 D(31,8,32,33) 179.1211 -DE/DX = 0.0 ! ! D58 D(31,8,32,34) -1.9101 -DE/DX = 0.0 ! ! D59 D(34,9,31,1) 166.5482 -DE/DX = 0.0 ! ! D60 D(34,9,31,8) -2.7031 -DE/DX = 0.0 ! ! D61 D(36,9,31,1) -12.4719 -DE/DX = 0.0 ! ! D62 D(36,9,31,8) 178.2767 -DE/DX = 0.0 ! ! D63 D(31,9,34,32) 1.5703 -DE/DX = 0.0 ! ! D64 D(31,9,34,35) -179.1906 -DE/DX = 0.0 ! ! D65 D(36,9,34,32) -179.3329 -DE/DX = 0.0 ! ! D66 D(36,9,34,35) -0.0938 -DE/DX = 0.0 ! ! D67 D(31,9,36,37) -9.7469 -DE/DX = 0.0 ! ! D68 D(31,9,36,41) 111.6217 -DE/DX = 0.0 ! ! D69 D(31,9,36,45) -128.6258 -DE/DX = 0.0 ! ! D70 D(34,9,36,37) 171.3394 -DE/DX = 0.0 ! ! D71 D(34,9,36,41) -67.292 -DE/DX = 0.0 ! ! D72 D(34,9,36,45) 52.4605 -DE/DX = 0.0 ! ! D73 D(49,10,12,6) 8.7374 -DE/DX = 0.0 ! ! D74 D(49,10,12,8) 124.6326 -DE/DX = 0.0 ! ! D75 D(49,10,12,68) -113.587 -DE/DX = 0.0 ! ! D76 D(51,10,12,6) -171.4206 -DE/DX = 0.0 ! ! D77 D(51,10,12,8) -55.5255 -DE/DX = 0.0 ! ! D78 D(51,10,12,68) 66.2549 -DE/DX = 0.0 ! ! D79 D(12,10,49,11) 179.391 -DE/DX = 0.0 ! ! D80 D(12,10,49,50) -2.4593 -DE/DX = 0.0 ! ! D81 D(51,10,49,11) -0.4709 -DE/DX = 0.0 ! ! D82 D(51,10,49,50) 177.6788 -DE/DX = 0.0 ! ! D83 D(12,10,51,52) 0.1386 -DE/DX = 0.0 ! ! D84 D(12,10,51,53) -179.5622 -DE/DX = 0.0 ! ! D85 D(49,10,51,52) -179.9909 -DE/DX = 0.0 ! ! D86 D(49,10,51,53) 0.3084 -DE/DX = 0.0 ! ! D87 D(53,11,49,10) 0.4499 -DE/DX = 0.0 ! ! D88 D(53,11,49,50) -177.6728 -DE/DX = 0.0 ! ! D89 D(55,11,49,10) 177.8775 -DE/DX = 0.0 ! ! D90 D(55,11,49,50) -0.2452 -DE/DX = 0.0 ! ! D91 D(49,11,53,51) -0.247 -DE/DX = 0.0 ! ! D92 D(49,11,53,54) 179.3906 -DE/DX = 0.0 ! ! D93 D(55,11,53,51) -177.7857 -DE/DX = 0.0 ! ! D94 D(55,11,53,54) 1.8518 -DE/DX = 0.0 ! ! D95 D(49,11,55,56) 1.8875 -DE/DX = 0.0 ! ! D96 D(49,11,55,60) 121.911 -DE/DX = 0.0 ! ! D97 D(49,11,55,64) -118.0609 -DE/DX = 0.0 ! ! D98 D(53,11,55,56) 178.9243 -DE/DX = 0.0 ! ! D99 D(53,11,55,60) -61.0522 -DE/DX = 0.0 ! ! D100 D(53,11,55,64) 58.976 -DE/DX = 0.0 ! ! D101 D(6,12,68,69) 65.3412 -DE/DX = 0.0 ! ! D102 D(6,12,68,77) -110.872 -DE/DX = 0.0 ! ! D103 D(8,12,68,69) -54.0954 -DE/DX = 0.0 ! ! D104 D(8,12,68,77) 129.6914 -DE/DX = 0.0 ! ! D105 D(10,12,68,69) -173.0347 -DE/DX = 0.0 ! ! D106 D(10,12,68,77) 10.7521 -DE/DX = 0.0 ! ! D107 D(6,14,16,7) 0.3761 -DE/DX = 0.0 ! ! D108 D(6,14,16,17) 179.2488 -DE/DX = 0.0 ! ! D109 D(15,14,16,7) -178.5481 -DE/DX = 0.0 ! ! D110 D(15,14,16,17) 0.3246 -DE/DX = 0.0 ! ! D111 D(7,18,19,20) 178.1902 -DE/DX = 0.0 ! ! D112 D(7,18,19,21) -61.6551 -DE/DX = 0.0 ! ! D113 D(7,18,19,22) 60.2368 -DE/DX = 0.0 ! ! D114 D(23,18,19,20) -59.3882 -DE/DX = 0.0 ! ! D115 D(23,18,19,21) 60.7665 -DE/DX = 0.0 ! ! D116 D(23,18,19,22) -177.3416 -DE/DX = 0.0 ! ! D117 D(27,18,19,20) 60.6929 -DE/DX = 0.0 ! ! D118 D(27,18,19,21) -179.1524 -DE/DX = 0.0 ! ! D119 D(27,18,19,22) -57.2606 -DE/DX = 0.0 ! ! D120 D(7,18,23,24) -174.5709 -DE/DX = 0.0 ! ! D121 D(7,18,23,25) -55.977 -DE/DX = 0.0 ! ! D122 D(7,18,23,26) 65.2442 -DE/DX = 0.0 ! ! D123 D(19,18,23,24) 62.4018 -DE/DX = 0.0 ! ! D124 D(19,18,23,25) -179.0044 -DE/DX = 0.0 ! ! D125 D(19,18,23,26) -57.7831 -DE/DX = 0.0 ! ! D126 D(27,18,23,24) -56.5191 -DE/DX = 0.0 ! ! D127 D(27,18,23,25) 62.0748 -DE/DX = 0.0 ! ! D128 D(27,18,23,26) -176.704 -DE/DX = 0.0 ! ! D129 D(7,18,27,28) -172.3045 -DE/DX = 0.0 ! ! D130 D(7,18,27,29) -53.2923 -DE/DX = 0.0 ! ! D131 D(7,18,27,30) 68.8008 -DE/DX = 0.0 ! ! D132 D(19,18,27,28) -52.9995 -DE/DX = 0.0 ! ! D133 D(19,18,27,29) 66.0127 -DE/DX = 0.0 ! ! D134 D(19,18,27,30) -171.8942 -DE/DX = 0.0 ! ! D135 D(23,18,27,28) 68.5643 -DE/DX = 0.0 ! ! D136 D(23,18,27,29) -172.4235 -DE/DX = 0.0 ! ! D137 D(23,18,27,30) -50.3304 -DE/DX = 0.0 ! ! D138 D(8,32,34,9) 0.2033 -DE/DX = 0.0 ! ! D139 D(8,32,34,35) -178.9474 -DE/DX = 0.0 ! ! D140 D(33,32,34,9) 179.0537 -DE/DX = 0.0 ! ! D141 D(33,32,34,35) -0.097 -DE/DX = 0.0 ! ! D142 D(9,36,37,38) -175.9811 -DE/DX = 0.0 ! ! D143 D(9,36,37,39) -57.5381 -DE/DX = 0.0 ! ! D144 D(9,36,37,40) 64.9322 -DE/DX = 0.0 ! ! D145 D(41,36,37,38) 63.6049 -DE/DX = 0.0 ! ! D146 D(41,36,37,39) -177.9521 -DE/DX = 0.0 ! ! D147 D(41,36,37,40) -55.4819 -DE/DX = 0.0 ! ! D148 D(45,36,37,38) -57.2564 -DE/DX = 0.0 ! ! D149 D(45,36,37,39) 61.1866 -DE/DX = 0.0 ! ! D150 D(45,36,37,40) -176.3431 -DE/DX = 0.0 ! ! D151 D(9,36,41,42) 178.8872 -DE/DX = 0.0 ! ! D152 D(9,36,41,43) -61.3691 -DE/DX = 0.0 ! ! D153 D(9,36,41,44) 59.6363 -DE/DX = 0.0 ! ! D154 D(37,36,41,42) -59.1501 -DE/DX = 0.0 ! ! D155 D(37,36,41,43) 60.5936 -DE/DX = 0.0 ! ! D156 D(37,36,41,44) -178.401 -DE/DX = 0.0 ! ! D157 D(45,36,41,42) 60.5291 -DE/DX = 0.0 ! ! D158 D(45,36,41,43) -179.7272 -DE/DX = 0.0 ! ! D159 D(45,36,41,44) -58.7218 -DE/DX = 0.0 ! ! D160 D(9,36,45,46) 176.8723 -DE/DX = 0.0 ! ! D161 D(9,36,45,47) -63.9618 -DE/DX = 0.0 ! ! D162 D(9,36,45,48) 57.7398 -DE/DX = 0.0 ! ! D163 D(37,36,45,46) 56.252 -DE/DX = 0.0 ! ! D164 D(37,36,45,47) 175.418 -DE/DX = 0.0 ! ! D165 D(37,36,45,48) -62.8804 -DE/DX = 0.0 ! ! D166 D(41,36,45,46) -64.5069 -DE/DX = 0.0 ! ! D167 D(41,36,45,47) 54.6591 -DE/DX = 0.0 ! ! D168 D(41,36,45,48) 176.3606 -DE/DX = 0.0 ! ! D169 D(10,51,53,11) -0.0367 -DE/DX = 0.0 ! ! D170 D(10,51,53,54) -179.6271 -DE/DX = 0.0 ! ! D171 D(52,51,53,11) -179.6974 -DE/DX = 0.0 ! ! D172 D(52,51,53,54) 0.7121 -DE/DX = 0.0 ! ! D173 D(11,55,56,57) -179.9362 -DE/DX = 0.0 ! ! D174 D(11,55,56,58) -61.0318 -DE/DX = 0.0 ! ! D175 D(11,55,56,59) 61.3976 -DE/DX = 0.0 ! ! D176 D(60,55,56,57) 61.5024 -DE/DX = 0.0 ! ! D177 D(60,55,56,58) -179.5931 -DE/DX = 0.0 ! ! D178 D(60,55,56,59) -57.1637 -DE/DX = 0.0 ! ! D179 D(64,55,56,57) -61.4477 -DE/DX = 0.0 ! ! D180 D(64,55,56,58) 57.4567 -DE/DX = 0.0 ! ! D181 D(64,55,56,59) 179.8861 -DE/DX = 0.0 ! ! D182 D(11,55,60,61) -179.7767 -DE/DX = 0.0 ! ! D183 D(11,55,60,62) -60.3122 -DE/DX = 0.0 ! ! D184 D(11,55,60,63) 61.1591 -DE/DX = 0.0 ! ! D185 D(56,55,60,61) -60.3758 -DE/DX = 0.0 ! ! D186 D(56,55,60,62) 59.0888 -DE/DX = 0.0 ! ! D187 D(56,55,60,63) -179.4399 -DE/DX = 0.0 ! ! D188 D(64,55,60,61) 62.1529 -DE/DX = 0.0 ! ! D189 D(64,55,60,62) -178.3826 -DE/DX = 0.0 ! ! D190 D(64,55,60,63) -56.9112 -DE/DX = 0.0 ! ! D191 D(11,55,64,65) 178.6909 -DE/DX = 0.0 ! ! D192 D(11,55,64,66) -62.3818 -DE/DX = 0.0 ! ! D193 D(11,55,64,67) 58.8083 -DE/DX = 0.0 ! ! D194 D(56,55,64,65) 59.3383 -DE/DX = 0.0 ! ! D195 D(56,55,64,66) 178.2656 -DE/DX = 0.0 ! ! D196 D(56,55,64,67) -60.5442 -DE/DX = 0.0 ! ! D197 D(60,55,64,65) -63.2156 -DE/DX = 0.0 ! ! D198 D(60,55,64,66) 55.7117 -DE/DX = 0.0 ! ! D199 D(60,55,64,67) 176.9019 -DE/DX = 0.0 ! ! D200 D(12,68,69,70) 2.5494 -DE/DX = 0.0 ! ! D201 D(12,68,69,71) -177.1637 -DE/DX = 0.0 ! ! D202 D(77,68,69,70) 179.0331 -DE/DX = 0.0 ! ! D203 D(77,68,69,71) -0.68 -DE/DX = 0.0 ! ! D204 D(12,68,77,75) 176.9339 -DE/DX = 0.0 ! ! D205 D(12,68,77,78) -2.7465 -DE/DX = 0.0 ! ! D206 D(69,68,77,75) 0.6728 -DE/DX = 0.0 ! ! D207 D(69,68,77,78) -179.0076 -DE/DX = 0.0 ! ! D208 D(68,69,71,72) -179.9038 -DE/DX = 0.0 ! ! D209 D(68,69,71,73) 0.2251 -DE/DX = 0.0 ! ! D210 D(70,69,71,72) 0.3845 -DE/DX = 0.0 ! ! D211 D(70,69,71,73) -179.4865 -DE/DX = 0.0 ! ! D212 D(69,71,73,74) -179.933 -DE/DX = 0.0 ! ! D213 D(69,71,73,75) 0.2609 -DE/DX = 0.0 ! ! D214 D(72,71,73,74) 0.1958 -DE/DX = 0.0 ! ! D215 D(72,71,73,75) -179.6103 -DE/DX = 0.0 ! ! D216 D(71,73,75,76) 179.5967 -DE/DX = 0.0 ! ! D217 D(71,73,75,77) -0.2664 -DE/DX = 0.0 ! ! D218 D(74,73,75,76) -0.2093 -DE/DX = 0.0 ! ! D219 D(74,73,75,77) 179.9277 -DE/DX = 0.0 ! ! D220 D(73,75,77,68) -0.215 -DE/DX = 0.0 ! ! D221 D(73,75,77,78) 179.4692 -DE/DX = 0.0 ! ! D222 D(76,75,77,68) 179.9218 -DE/DX = 0.0 ! ! D223 D(76,75,77,78) -0.3941 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.806009 -0.635168 0.134403 2 16 0 -1.749168 0.651994 -1.466000 3 16 0 -4.580050 0.036429 0.073998 4 16 0 -3.559681 1.320250 1.268861 5 16 0 -1.926308 0.229539 1.879797 6 7 0 1.734685 -0.366879 1.150037 7 7 0 0.721495 -1.622279 2.622471 8 7 0 1.567924 -0.799294 -1.322339 9 7 0 0.165236 -2.154056 -2.296432 10 7 0 1.438595 1.584264 -0.494804 11 7 0 0.330100 3.456700 -0.235599 12 5 0 2.140746 0.184364 -0.253655 13 6 0 0.577443 -1.061323 1.384356 14 6 0 2.561126 -0.438221 2.266140 15 1 0 3.527526 0.055052 2.300707 16 6 0 1.932396 -1.213535 3.186215 17 1 0 2.240226 -1.523711 4.178423 18 6 0 -0.107079 -2.690047 3.273676 19 6 0 -1.121079 -3.267452 2.280938 20 1 0 -1.678277 -4.065287 2.796712 21 1 0 -1.834563 -2.516690 1.914467 22 1 0 -0.591090 -3.710314 1.421694 23 6 0 -0.794490 -2.118067 4.522933 24 1 0 -1.320451 -2.931806 5.047379 25 1 0 -0.046704 -1.693032 5.213304 26 1 0 -1.519565 -1.337794 4.251856 27 6 0 0.840349 -3.837191 3.688389 28 1 0 0.228865 -4.682458 4.039747 29 1 0 1.443490 -4.171546 2.828883 30 1 0 1.514409 -3.548543 4.508667 31 6 0 0.318822 -1.336867 -1.217730 32 6 0 2.169282 -1.230684 -2.498840 33 1 0 3.165435 -0.911363 -2.789913 34 6 0 1.298462 -2.078552 -3.108267 35 1 0 1.386666 -2.639680 -4.032083 36 6 0 -1.003610 -3.014950 -2.651721 37 6 0 -2.012150 -3.082089 -1.499192 38 1 0 -2.807382 -3.785045 -1.794878 39 1 0 -1.536304 -3.460065 -0.582058 40 1 0 -2.473118 -2.105806 -1.290886 41 6 0 -1.673047 -2.437025 -3.909978 42 1 0 -2.524958 -3.075723 -4.193031 43 1 0 -2.038571 -1.417753 -3.711368 44 1 0 -0.966133 -2.409480 -4.755646 45 6 0 -0.484230 -4.439340 -2.927040 46 1 0 -1.343645 -5.095283 -3.134834 47 1 0 0.186148 -4.477052 -3.799139 48 1 0 0.052737 -4.830065 -2.047310 49 6 0 0.747260 2.331963 0.369469 50 1 0 0.533276 2.047610 1.394917 51 6 0 1.456564 2.251753 -1.705460 52 1 0 1.965402 1.833300 -2.570229 53 6 0 0.767662 3.420409 -1.551013 54 1 0 0.546086 4.218510 -2.251062 55 6 0 -0.510910 4.552990 0.344360 56 6 0 -0.816622 4.235485 1.810470 57 1 0 -1.434175 5.051783 2.212351 58 1 0 -1.378991 3.292657 1.906911 59 1 0 0.105586 4.174515 2.411087 60 6 0 0.281449 5.865062 0.236708 61 1 0 -0.323047 6.679995 0.663120 62 1 0 1.227691 5.795835 0.795967 63 1 0 0.502775 6.116132 -0.812498 64 6 0 -1.814603 4.628674 -0.467357 65 1 0 -2.453452 5.415318 -0.037154 66 1 0 -1.614499 4.887015 -1.519535 67 1 0 -2.347344 3.664928 -0.428426 68 6 0 3.752812 0.321241 -0.370658 69 6 0 4.534284 -0.855745 -0.332356 70 1 0 4.025154 -1.826554 -0.267545 71 6 0 5.931202 -0.816453 -0.368656 72 1 0 6.508080 -1.745299 -0.339038 73 6 0 6.592093 0.419515 -0.440545 74 1 0 7.684500 0.458090 -0.470391 75 6 0 5.844013 1.600948 -0.469603 76 1 0 6.350959 2.568942 -0.518925 77 6 0 4.441347 1.546896 -0.432631 78 1 0 3.879335 2.487488 -0.447676 79 16 0 -3.743310 0.376944 -1.820816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0856547 0.0718063 0.0619597 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -299.32447 -88.61386 -88.61378 -88.60644 -88.56177 Alpha occ. eigenvalues -- -88.56092 -35.52266 -31.10833 -31.10745 -31.08020 Alpha occ. eigenvalues -- -14.34767 -14.32128 -14.31803 -14.31776 -14.29380 Alpha occ. eigenvalues -- -14.28988 -10.23213 -10.21582 -10.20379 -10.20139 Alpha occ. eigenvalues -- -10.19682 -10.19279 -10.18954 -10.18723 -10.16979 Alpha occ. eigenvalues -- -10.16892 -10.16862 -10.16800 -10.14280 -10.14210 Alpha occ. eigenvalues -- -10.14203 -10.14150 -10.14111 -10.14100 -10.14016 Alpha occ. eigenvalues -- -10.13576 -10.13455 -10.13329 -10.12945 -10.12884 Alpha occ. eigenvalues -- -10.12834 -10.12691 -10.12482 -7.94724 -7.94643 Alpha occ. eigenvalues -- -7.93943 -7.89681 -7.89631 -6.75866 -5.88847 Alpha occ. eigenvalues -- -5.88761 -5.88377 -5.88249 -5.88096 -5.87596 Alpha occ. eigenvalues -- -5.87535 -5.87499 -5.86720 -5.83900 -5.83855 Alpha occ. eigenvalues -- -5.83021 -5.82894 -5.82681 -5.82662 -3.97875 Alpha occ. eigenvalues -- -2.59019 -2.58823 -2.54961 -1.07262 -1.04072 Alpha occ. eigenvalues -- -1.03516 -0.95064 -0.92458 -0.91361 -0.85189 Alpha occ. eigenvalues -- -0.82144 -0.80734 -0.80356 -0.80199 -0.77618 Alpha occ. eigenvalues -- -0.75547 -0.74637 -0.74163 -0.74105 -0.73727 Alpha occ. eigenvalues -- -0.69823 -0.69397 -0.68839 -0.68658 -0.68600 Alpha occ. eigenvalues -- -0.68287 -0.66982 -0.65701 -0.63580 -0.62462 Alpha occ. eigenvalues -- -0.61762 -0.60437 -0.58970 -0.58749 -0.58599 Alpha occ. eigenvalues -- -0.58375 -0.57770 -0.54499 -0.53823 -0.52781 Alpha occ. eigenvalues -- -0.52311 -0.51305 -0.50007 -0.49412 -0.47455 Alpha occ. eigenvalues -- -0.47018 -0.45869 -0.45212 -0.44858 -0.44629 Alpha occ. eigenvalues -- -0.44210 -0.43580 -0.43438 -0.43207 -0.42939 Alpha occ. eigenvalues -- -0.42864 -0.42494 -0.42285 -0.41950 -0.41571 Alpha occ. eigenvalues -- -0.41397 -0.41003 -0.40623 -0.39768 -0.39399 Alpha occ. eigenvalues -- -0.39026 -0.38511 -0.37707 -0.37486 -0.37249 Alpha occ. eigenvalues -- -0.37066 -0.36991 -0.36745 -0.36404 -0.36197 Alpha occ. eigenvalues -- -0.35888 -0.35788 -0.35633 -0.35473 -0.35427 Alpha occ. eigenvalues -- -0.34948 -0.34604 -0.34533 -0.33890 -0.33391 Alpha occ. eigenvalues -- -0.32928 -0.32717 -0.32275 -0.31989 -0.31582 Alpha occ. eigenvalues -- -0.31328 -0.31250 -0.30533 -0.30237 -0.29172 Alpha occ. eigenvalues -- -0.28009 -0.27694 -0.27304 -0.26697 -0.25172 Alpha occ. eigenvalues -- -0.24962 -0.24310 -0.23920 -0.23667 -0.23405 Alpha occ. eigenvalues -- -0.22194 -0.21588 -0.20379 -0.19614 -0.17943 Alpha occ. eigenvalues -- -0.17032 -0.16768 -0.15932 Alpha virt. eigenvalues -- -0.06987 -0.04576 -0.04004 -0.03822 -0.03452 Alpha virt. eigenvalues -- -0.02931 -0.02690 -0.01016 -0.00592 0.00491 Alpha virt. eigenvalues -- 0.00740 0.01398 0.01592 0.02221 0.02783 Alpha virt. eigenvalues -- 0.03497 0.04240 0.04327 0.04728 0.05021 Alpha virt. eigenvalues -- 0.05580 0.05751 0.05921 0.06249 0.06306 Alpha virt. eigenvalues -- 0.06901 0.07304 0.07501 0.08114 0.08199 Alpha virt. eigenvalues -- 0.08565 0.08858 0.08959 0.09089 0.09332 Alpha virt. eigenvalues -- 0.09937 0.10205 0.10396 0.10806 0.10893 Alpha virt. eigenvalues -- 0.11144 0.11321 0.11676 0.12225 0.12358 Alpha virt. eigenvalues -- 0.12570 0.12834 0.13023 0.13311 0.13386 Alpha virt. eigenvalues -- 0.13695 0.13754 0.13900 0.14167 0.14372 Alpha virt. eigenvalues -- 0.14458 0.14537 0.14842 0.14864 0.15008 Alpha virt. eigenvalues -- 0.15174 0.15298 0.15725 0.15864 0.16062 Alpha virt. eigenvalues -- 0.16143 0.16628 0.16643 0.16944 0.17219 Alpha virt. eigenvalues -- 0.17239 0.17704 0.17741 0.17872 0.18293 Alpha virt. eigenvalues -- 0.18447 0.18518 0.18872 0.19532 0.19692 Alpha virt. eigenvalues -- 0.19765 0.20232 0.20260 0.20354 0.21001 Alpha virt. eigenvalues -- 0.21451 0.21920 0.22091 0.22155 0.22527 Alpha virt. eigenvalues -- 0.22771 0.23003 0.23259 0.23887 0.24023 Alpha virt. eigenvalues -- 0.24129 0.24446 0.24542 0.24776 0.24892 Alpha virt. eigenvalues -- 0.25437 0.25839 0.25987 0.26148 0.26359 Alpha virt. eigenvalues -- 0.26765 0.27222 0.27451 0.27623 0.27723 Alpha virt. eigenvalues -- 0.27926 0.28403 0.28519 0.28884 0.29368 Alpha virt. eigenvalues -- 0.29656 0.29820 0.30017 0.30072 0.30365 Alpha virt. eigenvalues -- 0.30878 0.31179 0.31412 0.31693 0.31961 Alpha virt. eigenvalues -- 0.32220 0.32517 0.32824 0.33098 0.33308 Alpha virt. eigenvalues -- 0.33605 0.33645 0.33970 0.34351 0.34615 Alpha virt. eigenvalues -- 0.34820 0.35130 0.35525 0.35631 0.35771 Alpha virt. eigenvalues -- 0.36112 0.36266 0.36666 0.36885 0.37151 Alpha virt. eigenvalues -- 0.37343 0.37679 0.37775 0.37875 0.38185 Alpha virt. eigenvalues -- 0.38502 0.38633 0.38838 0.39156 0.39282 Alpha virt. eigenvalues -- 0.39525 0.39976 0.40114 0.40180 0.40420 Alpha virt. eigenvalues -- 0.40882 0.41041 0.41224 0.41512 0.41682 Alpha virt. eigenvalues -- 0.41785 0.41883 0.42157 0.42263 0.42666 Alpha virt. eigenvalues -- 0.42739 0.42939 0.43071 0.43202 0.43597 Alpha virt. eigenvalues -- 0.43633 0.43836 0.44052 0.44204 0.44394 Alpha virt. eigenvalues -- 0.44597 0.44739 0.45045 0.45088 0.45258 Alpha virt. eigenvalues -- 0.45360 0.45420 0.45804 0.45856 0.45999 Alpha virt. eigenvalues -- 0.46123 0.46414 0.46709 0.46885 0.47207 Alpha virt. eigenvalues -- 0.47431 0.47511 0.47977 0.48251 0.48461 Alpha virt. eigenvalues -- 0.48961 0.49110 0.49399 0.49694 0.49733 Alpha virt. eigenvalues -- 0.50031 0.50264 0.50470 0.50688 0.50942 Alpha virt. eigenvalues -- 0.51144 0.51470 0.51561 0.51708 0.51921 Alpha virt. eigenvalues -- 0.52415 0.52654 0.52984 0.53348 0.53499 Alpha virt. eigenvalues -- 0.53645 0.53776 0.54222 0.54635 0.55021 Alpha virt. eigenvalues -- 0.55264 0.55630 0.55708 0.56262 0.56310 Alpha virt. eigenvalues -- 0.56592 0.56895 0.57363 0.57518 0.58025 Alpha virt. eigenvalues -- 0.58566 0.58817 0.59190 0.59376 0.59641 Alpha virt. eigenvalues -- 0.59839 0.60106 0.60248 0.60863 0.61038 Alpha virt. eigenvalues -- 0.61204 0.61754 0.62276 0.62408 0.62962 Alpha virt. eigenvalues -- 0.63004 0.63293 0.63420 0.63766 0.64206 Alpha virt. eigenvalues -- 0.64425 0.64888 0.65559 0.65641 0.66259 Alpha virt. eigenvalues -- 0.66557 0.66846 0.67229 0.67421 0.67633 Alpha virt. eigenvalues -- 0.67898 0.68338 0.68810 0.69152 0.69185 Alpha virt. eigenvalues -- 0.69356 0.69587 0.70019 0.70229 0.70670 Alpha virt. eigenvalues -- 0.70999 0.71376 0.71676 0.72130 0.72199 Alpha virt. eigenvalues -- 0.72437 0.72817 0.73441 0.73730 0.74126 Alpha virt. eigenvalues -- 0.74184 0.74513 0.74585 0.75061 0.75539 Alpha virt. eigenvalues -- 0.75893 0.76040 0.76232 0.76605 0.76865 Alpha virt. eigenvalues -- 0.77146 0.77502 0.77791 0.78194 0.78627 Alpha virt. eigenvalues -- 0.78875 0.79269 0.79491 0.79898 0.80267 Alpha virt. eigenvalues -- 0.80413 0.80912 0.81179 0.81731 0.82001 Alpha virt. eigenvalues -- 0.82317 0.82529 0.82915 0.83157 0.83337 Alpha virt. eigenvalues -- 0.83751 0.83976 0.84263 0.84595 0.84683 Alpha virt. eigenvalues -- 0.85336 0.85668 0.86014 0.86374 0.86389 Alpha virt. eigenvalues -- 0.86855 0.87201 0.87546 0.87994 0.88534 Alpha virt. eigenvalues -- 0.88844 0.89193 0.89954 0.90234 0.90757 Alpha virt. eigenvalues -- 0.91369 0.91746 0.91911 0.92285 0.93012 Alpha virt. eigenvalues -- 0.93057 0.93631 0.94093 0.94592 0.94923 Alpha virt. eigenvalues -- 0.95328 0.95859 0.96144 0.96305 0.96890 Alpha virt. eigenvalues -- 0.97092 0.97596 0.97702 0.97963 0.98216 Alpha virt. eigenvalues -- 0.98608 0.98987 0.99221 0.99703 0.99984 Alpha virt. eigenvalues -- 1.00466 1.00589 1.00833 1.00876 1.01117 Alpha virt. eigenvalues -- 1.01448 1.01582 1.01895 1.02471 1.02729 Alpha virt. eigenvalues -- 1.03003 1.03271 1.03302 1.03675 1.04341 Alpha virt. eigenvalues -- 1.04445 1.04515 1.04986 1.05218 1.05661 Alpha virt. eigenvalues -- 1.06070 1.06291 1.06573 1.06694 1.07360 Alpha virt. eigenvalues -- 1.07518 1.07635 1.07821 1.08091 1.08713 Alpha virt. eigenvalues -- 1.09198 1.09551 1.10041 1.10109 1.10509 Alpha virt. eigenvalues -- 1.11122 1.11277 1.11804 1.12134 1.12471 Alpha virt. eigenvalues -- 1.13050 1.13228 1.13550 1.13837 1.14077 Alpha virt. eigenvalues -- 1.14575 1.15094 1.15280 1.15545 1.15870 Alpha virt. eigenvalues -- 1.16193 1.16468 1.17054 1.17380 1.17592 Alpha virt. eigenvalues -- 1.17754 1.18398 1.18555 1.19085 1.19321 Alpha virt. eigenvalues -- 1.19535 1.19775 1.20078 1.20583 1.20719 Alpha virt. eigenvalues -- 1.21137 1.21355 1.21608 1.21943 1.22037 Alpha virt. eigenvalues -- 1.22613 1.22962 1.23118 1.23658 1.23880 Alpha virt. eigenvalues -- 1.24177 1.24523 1.24816 1.25179 1.25841 Alpha virt. eigenvalues -- 1.26128 1.26404 1.26655 1.27179 1.27322 Alpha virt. eigenvalues -- 1.27711 1.27979 1.28594 1.28974 1.29748 Alpha virt. eigenvalues -- 1.30332 1.30579 1.30849 1.31095 1.31429 Alpha virt. eigenvalues -- 1.31653 1.32510 1.32692 1.33013 1.33706 Alpha virt. eigenvalues -- 1.34087 1.34577 1.34809 1.34866 1.35503 Alpha virt. eigenvalues -- 1.35676 1.36205 1.36519 1.36766 1.37039 Alpha virt. eigenvalues -- 1.37319 1.37721 1.38286 1.38601 1.39014 Alpha virt. eigenvalues -- 1.39342 1.39778 1.39801 1.40227 1.40330 Alpha virt. eigenvalues -- 1.40923 1.41096 1.41386 1.41883 1.42242 Alpha virt. eigenvalues -- 1.42459 1.42712 1.43130 1.43318 1.43631 Alpha virt. eigenvalues -- 1.43713 1.44163 1.44449 1.44597 1.45283 Alpha virt. eigenvalues -- 1.45496 1.45690 1.46169 1.46318 1.46454 Alpha virt. eigenvalues -- 1.46942 1.47394 1.47624 1.47934 1.48317 Alpha virt. eigenvalues -- 1.48548 1.48852 1.49353 1.49780 1.50176 Alpha virt. eigenvalues -- 1.50436 1.51089 1.51296 1.51611 1.52264 Alpha virt. eigenvalues -- 1.52486 1.52875 1.53075 1.53666 1.53813 Alpha virt. eigenvalues -- 1.54149 1.54165 1.54394 1.54791 1.55544 Alpha virt. eigenvalues -- 1.55897 1.56283 1.56335 1.56715 1.57229 Alpha virt. eigenvalues -- 1.57370 1.57576 1.57739 1.58206 1.58365 Alpha virt. eigenvalues -- 1.58477 1.59032 1.59180 1.59571 1.59980 Alpha virt. eigenvalues -- 1.60229 1.60249 1.60817 1.60874 1.61029 Alpha virt. eigenvalues -- 1.61068 1.61385 1.61641 1.62146 1.62487 Alpha virt. eigenvalues -- 1.62685 1.62795 1.63080 1.63212 1.63622 Alpha virt. eigenvalues -- 1.63752 1.64118 1.64285 1.64828 1.65129 Alpha virt. eigenvalues -- 1.65491 1.65514 1.65951 1.66064 1.66682 Alpha virt. eigenvalues -- 1.66945 1.67422 1.67513 1.67706 1.68130 Alpha virt. eigenvalues -- 1.68399 1.68646 1.68808 1.68991 1.69208 Alpha virt. eigenvalues -- 1.69504 1.69637 1.69931 1.70484 1.70787 Alpha virt. eigenvalues -- 1.71130 1.71241 1.71755 1.71916 1.72136 Alpha virt. eigenvalues -- 1.72444 1.72801 1.73134 1.73277 1.73565 Alpha virt. eigenvalues -- 1.74124 1.74286 1.74781 1.74996 1.75124 Alpha virt. eigenvalues -- 1.75825 1.76179 1.76466 1.76994 1.77278 Alpha virt. eigenvalues -- 1.77376 1.77775 1.77842 1.78121 1.78762 Alpha virt. eigenvalues -- 1.79125 1.79340 1.79475 1.80029 1.80744 Alpha virt. eigenvalues -- 1.80860 1.81292 1.81416 1.81810 1.82239 Alpha virt. eigenvalues -- 1.82407 1.82559 1.83003 1.83514 1.83863 Alpha virt. eigenvalues -- 1.84019 1.84131 1.84479 1.84961 1.85222 Alpha virt. eigenvalues -- 1.85778 1.85836 1.86157 1.86936 1.87285 Alpha virt. eigenvalues -- 1.87384 1.87873 1.88224 1.88692 1.88923 Alpha virt. eigenvalues -- 1.89474 1.89716 1.89980 1.90156 1.90725 Alpha virt. eigenvalues -- 1.90886 1.91241 1.91510 1.92060 1.92618 Alpha virt. eigenvalues -- 1.93112 1.93192 1.93860 1.94394 1.94838 Alpha virt. eigenvalues -- 1.95025 1.95400 1.96558 1.96926 1.97544 Alpha virt. eigenvalues -- 1.97705 1.97844 1.98684 1.99101 1.99649 Alpha virt. eigenvalues -- 1.99807 2.00087 2.00442 2.01227 2.01573 Alpha virt. eigenvalues -- 2.01811 2.01954 2.02351 2.03065 2.03369 Alpha virt. eigenvalues -- 2.03806 2.04482 2.05274 2.05829 2.06103 Alpha virt. eigenvalues -- 2.06522 2.06616 2.06756 2.07469 2.07888 Alpha virt. eigenvalues -- 2.08276 2.09168 2.09548 2.09887 2.09977 Alpha virt. eigenvalues -- 2.10574 2.11475 2.11850 2.12258 2.12613 Alpha virt. eigenvalues -- 2.12799 2.13373 2.13609 2.14246 2.14858 Alpha virt. eigenvalues -- 2.15513 2.15635 2.15821 2.16579 2.17114 Alpha virt. eigenvalues -- 2.17711 2.18310 2.18576 2.18789 2.19498 Alpha virt. eigenvalues -- 2.20042 2.20833 2.21663 2.22174 2.22524 Alpha virt. eigenvalues -- 2.22906 2.23124 2.23432 2.23904 2.24546 Alpha virt. eigenvalues -- 2.25382 2.25668 2.25865 2.26180 2.26745 Alpha virt. eigenvalues -- 2.26903 2.27667 2.28130 2.28500 2.28968 Alpha virt. eigenvalues -- 2.29414 2.30075 2.30511 2.30682 2.31281 Alpha virt. eigenvalues -- 2.32234 2.32874 2.33335 2.33540 2.33768 Alpha virt. eigenvalues -- 2.34444 2.35261 2.35850 2.36335 2.36777 Alpha virt. eigenvalues -- 2.36926 2.37395 2.38413 2.38550 2.39006 Alpha virt. eigenvalues -- 2.39779 2.40308 2.41469 2.42206 2.42506 Alpha virt. eigenvalues -- 2.43306 2.43888 2.44502 2.44633 2.45301 Alpha virt. eigenvalues -- 2.46533 2.47575 2.47745 2.48141 2.49369 Alpha virt. eigenvalues -- 2.49712 2.50029 2.50579 2.51056 2.51710 Alpha virt. eigenvalues -- 2.52431 2.52686 2.53285 2.54181 2.54296 Alpha virt. eigenvalues -- 2.54642 2.55144 2.56353 2.56572 2.57330 Alpha virt. eigenvalues -- 2.58038 2.58472 2.58841 2.59308 2.59835 Alpha virt. eigenvalues -- 2.60052 2.61307 2.61608 2.62092 2.62986 Alpha virt. eigenvalues -- 2.63378 2.63583 2.63807 2.64529 2.65102 Alpha virt. eigenvalues -- 2.66308 2.66400 2.66990 2.67236 2.67618 Alpha virt. eigenvalues -- 2.68096 2.68396 2.68801 2.69383 2.69808 Alpha virt. eigenvalues -- 2.70495 2.71031 2.71698 2.72024 2.72136 Alpha virt. eigenvalues -- 2.72961 2.73593 2.74352 2.74899 2.75017 Alpha virt. eigenvalues -- 2.75981 2.76255 2.77261 2.77320 2.77572 Alpha virt. eigenvalues -- 2.77966 2.78185 2.78702 2.79086 2.79306 Alpha virt. eigenvalues -- 2.79960 2.80457 2.80735 2.81341 2.81964 Alpha virt. eigenvalues -- 2.82139 2.82786 2.83363 2.83786 2.84598 Alpha virt. eigenvalues -- 2.84638 2.85048 2.85625 2.86214 2.86748 Alpha virt. eigenvalues -- 2.86858 2.87666 2.87937 2.88040 2.88972 Alpha virt. eigenvalues -- 2.89137 2.89532 2.90160 2.90659 2.90955 Alpha virt. eigenvalues -- 2.91367 2.91760 2.92077 2.92300 2.92738 Alpha virt. eigenvalues -- 2.93139 2.93958 2.94021 2.94180 2.94377 Alpha virt. eigenvalues -- 2.94935 2.95310 2.95404 2.96390 2.96721 Alpha virt. eigenvalues -- 2.97194 2.97730 2.97901 2.98152 2.98491 Alpha virt. eigenvalues -- 2.98920 2.99318 2.99637 2.99920 2.99998 Alpha virt. eigenvalues -- 3.00458 3.00627 3.01317 3.01632 3.02057 Alpha virt. eigenvalues -- 3.02364 3.02752 3.03513 3.04081 3.04334 Alpha virt. eigenvalues -- 3.05052 3.05142 3.05879 3.06209 3.06607 Alpha virt. eigenvalues -- 3.07115 3.07556 3.08241 3.08555 3.08751 Alpha virt. eigenvalues -- 3.09075 3.09455 3.09840 3.10394 3.10828 Alpha virt. eigenvalues -- 3.11358 3.11714 3.12333 3.12561 3.12902 Alpha virt. eigenvalues -- 3.13168 3.13230 3.14234 3.14449 3.15029 Alpha virt. eigenvalues -- 3.15460 3.15798 3.16151 3.16585 3.17155 Alpha virt. eigenvalues -- 3.17623 3.17963 3.18414 3.18590 3.18822 Alpha virt. eigenvalues -- 3.19643 3.19911 3.20134 3.20401 3.20709 Alpha virt. eigenvalues -- 3.20848 3.21424 3.21638 3.22097 3.22522 Alpha virt. eigenvalues -- 3.22695 3.23011 3.23460 3.23981 3.24282 Alpha virt. eigenvalues -- 3.24580 3.24683 3.24828 3.25667 3.25939 Alpha virt. eigenvalues -- 3.26253 3.26359 3.26718 3.26978 3.27369 Alpha virt. eigenvalues -- 3.28022 3.28232 3.28518 3.28807 3.29075 Alpha virt. eigenvalues -- 3.29262 3.29629 3.29963 3.30506 3.30890 Alpha virt. eigenvalues -- 3.31222 3.31395 3.31823 3.32147 3.32385 Alpha virt. eigenvalues -- 3.32969 3.33112 3.33580 3.34318 3.34521 Alpha virt. eigenvalues -- 3.34557 3.35098 3.35554 3.35655 3.36393 Alpha virt. eigenvalues -- 3.36536 3.36953 3.37104 3.37895 3.38371 Alpha virt. eigenvalues -- 3.38671 3.38902 3.39080 3.39626 3.39809 Alpha virt. eigenvalues -- 3.39979 3.40215 3.40676 3.40692 3.40875 Alpha virt. eigenvalues -- 3.41542 3.41701 3.42047 3.42478 3.43184 Alpha virt. eigenvalues -- 3.43304 3.43714 3.44226 3.44572 3.45068 Alpha virt. eigenvalues -- 3.45185 3.45347 3.45681 3.46057 3.46617 Alpha virt. eigenvalues -- 3.46684 3.47132 3.47976 3.48327 3.48563 Alpha virt. eigenvalues -- 3.48972 3.49237 3.49669 3.49811 3.50446 Alpha virt. eigenvalues -- 3.51106 3.51298 3.51463 3.51688 3.52348 Alpha virt. eigenvalues -- 3.52787 3.52946 3.53397 3.53590 3.53700 Alpha virt. eigenvalues -- 3.54811 3.54937 3.55190 3.55493 3.55877 Alpha virt. eigenvalues -- 3.56341 3.56558 3.57393 3.57442 3.57830 Alpha virt. eigenvalues -- 3.57855 3.58233 3.59033 3.59223 3.59586 Alpha virt. eigenvalues -- 3.59922 3.60448 3.60763 3.60892 3.61215 Alpha virt. eigenvalues -- 3.61508 3.61740 3.62252 3.62677 3.62945 Alpha virt. eigenvalues -- 3.63029 3.63500 3.63778 3.64311 3.64596 Alpha virt. eigenvalues -- 3.64988 3.65328 3.65800 3.66383 3.66634 Alpha virt. eigenvalues -- 3.66920 3.67682 3.67752 3.68345 3.68588 Alpha virt. eigenvalues -- 3.68852 3.69561 3.69958 3.70028 3.70287 Alpha virt. eigenvalues -- 3.70688 3.71082 3.71317 3.71634 3.72034 Alpha virt. eigenvalues -- 3.72478 3.73023 3.73154 3.73876 3.74212 Alpha virt. eigenvalues -- 3.74782 3.75129 3.75416 3.75900 3.76308 Alpha virt. eigenvalues -- 3.76789 3.77009 3.77485 3.78119 3.78634 Alpha virt. eigenvalues -- 3.78765 3.79328 3.79424 3.80107 3.80288 Alpha virt. eigenvalues -- 3.80698 3.80795 3.81115 3.81998 3.82471 Alpha virt. eigenvalues -- 3.82505 3.83444 3.84245 3.84718 3.84989 Alpha virt. eigenvalues -- 3.85882 3.86384 3.86422 3.87156 3.87292 Alpha virt. eigenvalues -- 3.87587 3.87955 3.88704 3.89118 3.89460 Alpha virt. eigenvalues -- 3.89768 3.90166 3.90533 3.91489 3.91611 Alpha virt. eigenvalues -- 3.92175 3.92342 3.93111 3.93306 3.93817 Alpha virt. eigenvalues -- 3.94827 3.95046 3.95549 3.95779 3.96109 Alpha virt. eigenvalues -- 3.96177 3.96675 3.97028 3.97678 3.98039 Alpha virt. eigenvalues -- 3.98331 3.98868 3.98977 3.99305 3.99511 Alpha virt. eigenvalues -- 3.99971 4.00142 4.00669 4.00827 4.01114 Alpha virt. eigenvalues -- 4.01547 4.01968 4.02294 4.03009 4.03214 Alpha virt. eigenvalues -- 4.03355 4.04072 4.04671 4.04847 4.05396 Alpha virt. eigenvalues -- 4.05977 4.06181 4.06299 4.06757 4.07089 Alpha virt. eigenvalues -- 4.07299 4.07903 4.08247 4.08708 4.08935 Alpha virt. eigenvalues -- 4.09415 4.09768 4.10041 4.10500 4.10911 Alpha virt. eigenvalues -- 4.11480 4.11694 4.12131 4.12599 4.13077 Alpha virt. eigenvalues -- 4.14297 4.15427 4.15554 4.15738 4.16513 Alpha virt. eigenvalues -- 4.17309 4.17484 4.18240 4.19033 4.19365 Alpha virt. eigenvalues -- 4.19671 4.20466 4.21101 4.21672 4.22033 Alpha virt. eigenvalues -- 4.22865 4.23585 4.24178 4.24345 4.24928 Alpha virt. eigenvalues -- 4.24953 4.25150 4.26181 4.26752 4.27265 Alpha virt. eigenvalues -- 4.27397 4.28106 4.28356 4.28972 4.29534 Alpha virt. eigenvalues -- 4.29822 4.30309 4.30529 4.30678 4.31682 Alpha virt. eigenvalues -- 4.31815 4.32366 4.32723 4.33107 4.33666 Alpha virt. eigenvalues -- 4.34113 4.35025 4.35248 4.35673 4.36386 Alpha virt. eigenvalues -- 4.36588 4.37097 4.37495 4.38091 4.38148 Alpha virt. eigenvalues -- 4.39056 4.39458 4.39854 4.40016 4.40808 Alpha virt. eigenvalues -- 4.41364 4.41825 4.42174 4.42696 4.43186 Alpha virt. eigenvalues -- 4.43995 4.44199 4.44463 4.45093 4.45646 Alpha virt. eigenvalues -- 4.46023 4.46631 4.47030 4.47389 4.47638 Alpha virt. eigenvalues -- 4.48307 4.49124 4.49587 4.49666 4.50181 Alpha virt. eigenvalues -- 4.50561 4.50919 4.51378 4.51836 4.52858 Alpha virt. eigenvalues -- 4.53374 4.53510 4.53825 4.54044 4.54287 Alpha virt. eigenvalues -- 4.54453 4.54596 4.54827 4.55324 4.55919 Alpha virt. eigenvalues -- 4.56143 4.56526 4.56715 4.57473 4.57829 Alpha virt. eigenvalues -- 4.57976 4.58450 4.58845 4.59421 4.59479 Alpha virt. eigenvalues -- 4.59615 4.59938 4.60375 4.60480 4.61014 Alpha virt. eigenvalues -- 4.61427 4.61707 4.61811 4.62235 4.62452 Alpha virt. eigenvalues -- 4.62997 4.63301 4.63787 4.64284 4.64779 Alpha virt. eigenvalues -- 4.65198 4.65392 4.65785 4.66549 4.66642 Alpha virt. eigenvalues -- 4.66989 4.67656 4.67835 4.68432 4.69165 Alpha virt. eigenvalues -- 4.69444 4.69630 4.70704 4.71345 4.71527 Alpha virt. eigenvalues -- 4.71631 4.72045 4.72920 4.73657 4.74177 Alpha virt. eigenvalues -- 4.74381 4.74942 4.75213 4.76718 4.77147 Alpha virt. eigenvalues -- 4.78024 4.78476 4.78655 4.79153 4.79472 Alpha virt. eigenvalues -- 4.79934 4.80855 4.81318 4.81764 4.82101 Alpha virt. eigenvalues -- 4.82876 4.83274 4.84305 4.84892 4.85381 Alpha virt. eigenvalues -- 4.86079 4.86597 4.87082 4.87774 4.87905 Alpha virt. eigenvalues -- 4.88416 4.88624 4.89194 4.90017 4.90451 Alpha virt. eigenvalues -- 4.91199 4.91698 4.93163 4.93788 4.94429 Alpha virt. eigenvalues -- 4.95355 4.95929 4.96697 4.96887 4.97055 Alpha virt. eigenvalues -- 4.97875 4.98498 4.99027 5.00268 5.00628 Alpha virt. eigenvalues -- 5.00984 5.01791 5.01993 5.02111 5.02273 Alpha virt. eigenvalues -- 5.02791 5.03719 5.03829 5.04187 5.04739 Alpha virt. eigenvalues -- 5.05153 5.05247 5.05887 5.06152 5.06698 Alpha virt. eigenvalues -- 5.07099 5.07930 5.08639 5.09137 5.09669 Alpha virt. eigenvalues -- 5.09928 5.10445 5.10917 5.11508 5.11762 Alpha virt. eigenvalues -- 5.12133 5.12183 5.12222 5.12495 5.12859 Alpha virt. eigenvalues -- 5.13207 5.13247 5.13441 5.14059 5.14510 Alpha virt. eigenvalues -- 5.14797 5.15071 5.15586 5.16005 5.16433 Alpha virt. eigenvalues -- 5.17021 5.17153 5.17592 5.17935 5.18173 Alpha virt. eigenvalues -- 5.18783 5.19621 5.19819 5.20257 5.20900 Alpha virt. eigenvalues -- 5.21527 5.21781 5.21834 5.22485 5.22927 Alpha virt. eigenvalues -- 5.23174 5.23768 5.24693 5.25605 5.26640 Alpha virt. eigenvalues -- 5.27285 5.27519 5.28072 5.29169 5.30350 Alpha virt. eigenvalues -- 5.30854 5.31675 5.31718 5.32223 5.32663 Alpha virt. eigenvalues -- 5.33414 5.33506 5.34398 5.35274 5.35492 Alpha virt. eigenvalues -- 5.36370 5.37196 5.37859 5.37997 5.38480 Alpha virt. eigenvalues -- 5.40096 5.40879 5.41677 5.43435 5.44477 Alpha virt. eigenvalues -- 5.45506 5.45864 5.46903 5.47106 5.48376 Alpha virt. eigenvalues -- 5.49563 5.50294 5.51142 5.51437 5.52120 Alpha virt. eigenvalues -- 5.52410 5.52988 5.54273 5.54867 5.55671 Alpha virt. eigenvalues -- 5.56081 5.56320 5.56615 5.57116 5.57511 Alpha virt. eigenvalues -- 5.57807 5.58353 5.59272 5.60353 5.60802 Alpha virt. eigenvalues -- 5.61406 5.61821 5.62522 5.63578 5.64270 Alpha virt. eigenvalues -- 5.64766 5.65127 5.65579 5.65745 5.66147 Alpha virt. eigenvalues -- 5.66486 5.67057 5.67077 5.67465 5.67549 Alpha virt. eigenvalues -- 5.67821 5.68939 5.69195 5.69641 5.69783 Alpha virt. eigenvalues -- 5.70323 5.70908 5.71126 5.71848 5.72333 Alpha virt. eigenvalues -- 5.72608 5.72765 5.73224 5.73714 5.74144 Alpha virt. eigenvalues -- 5.74344 5.74713 5.74962 5.75266 5.75316 Alpha virt. eigenvalues -- 5.75739 5.75837 5.76410 5.76480 5.77146 Alpha virt. eigenvalues -- 5.77450 5.77949 5.78118 5.78330 5.78584 Alpha virt. eigenvalues -- 5.78934 5.79368 5.79689 5.80561 5.80936 Alpha virt. eigenvalues -- 5.81693 5.81801 5.82119 5.82311 5.82678 Alpha virt. eigenvalues -- 5.83499 5.84068 5.84911 5.85372 5.86336 Alpha virt. eigenvalues -- 5.86991 5.87319 5.88017 5.88627 5.89013 Alpha virt. eigenvalues -- 5.90829 5.91317 5.92281 5.92725 5.92882 Alpha virt. eigenvalues -- 5.93230 5.93953 5.94616 5.95167 5.95539 Alpha virt. eigenvalues -- 5.96435 5.96989 5.98113 5.98735 5.98839 Alpha virt. eigenvalues -- 5.99155 6.00449 6.01198 6.01324 6.01888 Alpha virt. eigenvalues -- 6.02749 6.04517 6.05570 6.05870 6.06522 Alpha virt. eigenvalues -- 6.07049 6.07624 6.07763 6.07860 6.08605 Alpha virt. eigenvalues -- 6.09332 6.09616 6.10236 6.10568 6.11177 Alpha virt. eigenvalues -- 6.11737 6.12048 6.12389 6.12635 6.12947 Alpha virt. eigenvalues -- 6.13385 6.14094 6.15353 6.15793 6.17144 Alpha virt. eigenvalues -- 6.18050 6.19397 6.19889 6.20140 6.21409 Alpha virt. eigenvalues -- 6.22597 6.22856 6.24340 6.25255 6.25577 Alpha virt. eigenvalues -- 6.28816 6.29864 6.30676 6.32510 6.33985 Alpha virt. eigenvalues -- 6.34978 6.37783 6.38805 6.39482 6.39709 Alpha virt. eigenvalues -- 6.42407 6.45140 6.45525 6.49682 6.53651 Alpha virt. eigenvalues -- 6.55910 6.57081 6.58238 6.60496 6.62255 Alpha virt. eigenvalues -- 6.64760 6.73679 6.93408 6.94420 6.95784 Alpha virt. eigenvalues -- 6.96553 6.97463 6.99774 7.00824 7.01579 Alpha virt. eigenvalues -- 7.02005 7.03457 7.04153 7.05266 7.06265 Alpha virt. eigenvalues -- 7.06476 7.08028 7.09915 7.11768 7.12853 Alpha virt. eigenvalues -- 7.14266 7.15216 7.17141 7.18265 7.19000 Alpha virt. eigenvalues -- 7.20853 7.23085 7.24216 7.26474 7.28861 Alpha virt. eigenvalues -- 7.31023 9.18224 9.23008 9.24507 9.29571 Alpha virt. eigenvalues -- 9.34294 9.38275 9.48188 9.54876 9.56261 Alpha virt. eigenvalues -- 9.61884 9.65214 9.69739 9.72091 9.80553 Alpha virt. eigenvalues -- 9.80765 11.92342 11.93794 11.93850 11.94275 Alpha virt. eigenvalues -- 11.95233 11.96068 11.96114 11.97005 11.99006 Alpha virt. eigenvalues -- 12.19075 12.22454 12.23557 12.29567 12.32900 Alpha virt. eigenvalues -- 12.51168 12.55640 16.17453 19.17689 19.22715 Alpha virt. eigenvalues -- 19.31862 19.77748 19.86311 23.08378 23.14923 Alpha virt. eigenvalues -- 23.17252 23.18975 23.22695 23.26421 23.33718 Alpha virt. eigenvalues -- 23.38513 23.40462 23.45197 23.49594 23.53379 Alpha virt. eigenvalues -- 23.56320 23.84523 23.85145 23.85231 23.88398 Alpha virt. eigenvalues -- 23.89255 23.90545 23.91856 23.94125 23.95856 Alpha virt. eigenvalues -- 23.98421 24.05878 24.06604 24.09292 24.20006 Alpha virt. eigenvalues -- 33.23566 33.26730 33.34963 33.52209 33.53390 Alpha virt. eigenvalues -- 33.55396 Condensed to atoms (all electrons): Mulliken charges: 1 1 Ni 0.704524 2 S -0.451236 3 S -0.120674 4 S -0.109568 5 S -0.482219 6 N 0.081900 7 N 0.265231 8 N 0.058897 9 N 0.231960 10 N 0.116708 11 N 0.164910 12 B -0.518060 13 C -0.407824 14 C -0.155606 15 H 0.132527 16 C 0.007782 17 H 0.147064 18 C 0.229251 19 C -0.159965 20 H 0.105028 21 H -0.015801 22 H 0.078093 23 C -0.314563 24 H 0.099677 25 H 0.101148 26 H 0.059262 27 C -0.363428 28 H 0.099209 29 H 0.106947 30 H 0.097825 31 C -0.197447 32 C -0.134120 33 H 0.168955 34 C -0.008789 35 H 0.146357 36 C 0.185211 37 C -0.055211 38 H 0.102348 39 H -0.002104 40 H -0.020024 41 C -0.332418 42 H 0.104252 43 H 0.054638 44 H 0.102047 45 C -0.353346 46 H 0.095168 47 H 0.098179 48 H 0.109697 49 C 0.129009 50 H 0.132507 51 C -0.021101 52 H 0.174222 53 C -0.028091 54 H 0.144505 55 C 0.119471 56 C -0.172582 57 H 0.110195 58 H -0.018195 59 H 0.111442 60 C -0.334368 61 H 0.101005 62 H 0.110320 63 H 0.102939 64 C -0.271372 65 H 0.108944 66 H 0.111793 67 H 0.008294 68 C 0.071179 69 C -0.252205 70 H 0.134750 71 C -0.216141 72 H 0.136204 73 C -0.121132 74 H 0.131965 75 C -0.238352 76 H 0.139293 77 C -0.153679 78 H 0.085141 79 S -0.188352 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.704524 2 S -0.451236 3 S -0.120674 4 S -0.109568 5 S -0.482219 6 N 0.081900 7 N 0.265231 8 N 0.058897 9 N 0.231960 10 N 0.116708 11 N 0.164910 12 B -0.518060 13 C -0.407824 14 C -0.023079 16 C 0.154847 18 C 0.229251 19 C 0.007355 23 C -0.054476 27 C -0.059447 31 C -0.197447 32 C 0.034834 34 C 0.137568 36 C 0.185211 37 C 0.025008 41 C -0.071481 45 C -0.050301 49 C 0.261516 51 C 0.153121 53 C 0.116414 55 C 0.119471 56 C 0.030860 60 C -0.020103 64 C -0.042340 68 C 0.071179 69 C -0.117454 71 C -0.079937 73 C 0.010832 75 C -0.099059 77 C -0.068539 79 S -0.188352 Electronic spatial extent (au): = 21343.2949 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.7079 Y= 0.9158 Z= 0.2269 Tot= 11.7458 Quadrupole moment (field-independent basis, Debye-Ang): XX= -313.7475 YY= -232.3168 ZZ= -273.0614 XY= 7.8466 XZ= 0.8589 YZ= -0.2662 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7056 YY= 40.7251 ZZ= -0.0195 XY= 7.8466 XZ= 0.8589 YZ= -0.2662 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 164.1848 YYY= 116.9129 ZZZ= 17.2138 XYY= -21.0890 XXY= -26.6903 XXZ= -0.6355 XZZ= 34.1719 YZZ= -74.3149 YYZ= -4.3687 XYZ= -16.2483 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12683.1878 YYYY= -9152.0166 ZZZZ= -6722.0431 XXXY= 110.8340 XXXZ= -18.3068 YYYX= 3.9671 YYYZ= 10.2131 ZZZX= 52.5714 ZZZY= -65.3445 XXYY= -3761.7691 XXZZ= -3414.5865 YYZZ= -2569.3844 XXYZ= 22.6339 YYXZ= -23.1406 ZZXY= 18.3083 N-N= 7.399005197314D+03 E-N=-2.638833951579D+04 KE= 4.886719632612D+03 Unable to Open any file for archive entry. 1\1\GINC-CX3-15-17\FOpt\RMN15L\def2TZVPP\C27H39B1N6Ni1S5\RZEPA\23-Feb- 2026\0\\# opt freq scrf=(cpcm,solvent=dichloromethane) def2tzvpp mn15l \\ATAVOJ\\0,1\Ni,6.605169337,4.6967617574,6.2296740797\S,6.6702535542, 3.2032711464,4.5347196303\S,4.1056527566,1.7972568403,6.0214437002\S,3 .4049856022,3.5158221037,5.2012941391\S,4.3778649601,4.9931560276,6.25 0956879\N,7.3340588701,7.3441967672,6.093913595\N,6.1599427241,7.22701 52928,7.9319465829\N,9.1273672578,5.6696926103,5.5393739894\N,9.468136 0041,3.7707969708,6.5541862405\N,7.5731803199,6.4382589161,3.701795280 7\N,6.0152858104,6.0165540008,2.2195357886\B,8.3564439375,6.9134003652 ,4.9947094752\C,6.7289866772,6.4636797883,6.9512029977\C,7.080366983,8 .6490458972,6.5023115099\H,7.4569438155,9.5080214589,5.9556921701\C,6. 3459205559,8.5807138544,7.6419912604\H,5.9542096348,9.3658432327,8.278 8419876\C,5.6025539909,6.7948236875,9.2560529872\C,5.8999341557,5.3134 775687,9.5096298992\H,5.500559397,5.0566753906,10.5034030821\H,5.44161 26621,4.6520795502,8.761633198\H,6.989817608,5.1479144612,9.5172780884 \C,4.0954327771,7.0895940705,9.3011386537\H,3.7149104555,6.8600317538, 10.3092819731\H,3.9056544791,8.1570083938,9.0985010497\H,3.5521626064, 6.4806496018,8.5648740413\C,6.3180042625,7.6064439505,10.3583002588\H, 6.0187050484,7.2013455331,11.3371541195\H,7.411655081,7.5154292863,10. 2584619438\H,6.0437746292,8.6717950811,10.3394471145\C,8.4984629326,4. 6643026058,6.2130596778\C,10.4784717687,5.3728300138,5.4041881504\H,11 .1666012894,6.0334618423,4.8854833432\C,10.6958695452,4.1900822256,6.0 385795776\H,11.6074545113,3.6196918065,6.1791015322\C,9.3316205812,2.5 031022753,7.3338539499\C,7.9377210755,2.3864971994,7.9610941214\H,7.92 67170144,1.4732934923,8.5774624245\H,7.7260074474,3.2483286895,8.61136 55985\H,7.1451640522,2.3023248965,7.2036112954\C,9.5896929875,1.317033 3256,6.3893994311\H,9.5113012989,0.3769227384,6.9584803313\H,8.8456645 36,1.3089696658,5.5780273244\H,10.6005511776,1.3731138441,5.9527529314 \C,10.375008868,2.5224488696,8.4676129535\H,10.2458298531,1.6186058896 ,9.0827672143\H,11.4067517627,2.5237009736,8.0843488672\H,10.231366291 4,3.4080439371,9.1079349484\C,6.2673038241,6.5280366469,3.4361024663\H ,5.5260647656,6.9264897943,4.1216597348\C,8.1812235555,5.835624158,2.6 161309206\H,9.2529708853,5.6539783819,2.6017312224\C,7.2158102088,5.57 03697465,1.6877916271\H,7.2717609455,5.1045043284,0.7100552256\C,4.686 7340119,5.8740294319,1.5411991955\C,3.5936287033,6.4579556659,2.440031 9081\H,2.6306289843,6.3407763011,1.9222250882\H,3.5393688588,5.9240088 366,3.4025493493\H,3.7552318674,7.5322717672,2.6261917772\C,4.74955188 98,6.6406009929,0.2110201686\H,3.7778021169,6.5481146777,-0.2974146949 \H,4.9578096857,7.7078501212,0.3857923164\H,5.5243997317,6.2284925618, -0.4542860989\C,4.4360643107,4.3759308962,1.3022550997\H,3.4514543992, 4.2542058361,0.825036734\H,5.1973874507,3.9465003964,0.6315559784\H,4. 4479273168,3.8276829622,2.2579844388\C,9.3648396139,8.1336781193,4.640 8109675\C,10.2545165964,8.5854437892,5.6417336348\H,10.2652272044,8.07 00976601,6.6113656577\C,11.112553453,9.6691573953,5.4329813237\H,11.79 09228532,9.9939680088,6.2271686442\C,11.0991794221,10.3415929014,4.201 2295079\H,11.7682471044,11.1894405756,4.0302443213\C,10.2216115034,9.9 223188451,3.1960740232\H,10.199784338,10.4447427496,2.2353267378\C,9.3 651650239,8.8321514151,3.4192193778\H,8.6811904422,8.5295872716,2.6183 257587\S,5.812542617,1.3790500259,4.8733869005\\Version=ES64L-G16RevC. 01\State=1-A\HF=-4904.3107725\RMSD=9.806e-09\RMSF=8.026e-06\Dipole=2.5 961714,3.734594,-0.8171888\Quadrupole=-10.1719263,-15.9732876,26.14521 39,-17.4585863,9.605003,-5.7142007\PG=C01 [X(C27H39B1N6Ni1S5)]\\@ The archive entry for this job was punched. A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Writing WrtUnf raw file "Rawbinaryarray.baf" Gaussian matrix elements Version 2 NLab=11 Len12L=4 Len4L=4 Write SHELL TO ATOM MAP from file 0 offset 0 length 696 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 696 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 696 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 1166 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 1166 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 1166 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 2088 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 79 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 166 to matrix element file. Write BOND TYPES from file 0 offset 0 length 166 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 79 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 79 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 79 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 79 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 79 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 316 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 79 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 79 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 79 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 79 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 79 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 79 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 79 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 79 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 237 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 237 to matrix element file. Write TRAJ SCALARS from file 0 offset 0 length 16 to matrix element file. Write TRAJ NSTEP from file 0 offset 0 length 1 to matrix element file. Write TRAJ RESULTS from file 0 offset 0 length 24752 to matrix element file. Write RED INT COORD DIMS from file 0 offset 0 length 4 to matrix element file. Write RED INT COORD ATOMS from file 0 offset 0 length 1828 to matrix element file. Write RED INT COORD VALS from file 0 offset 0 length 457 to matrix element file. Write RED INT COORD IFLAGS from file 0 offset 0 length 457 to matrix element file. Write RED INT COORD RFLAGS from file 0 offset 0 length 457 to matrix element file. Write RED INT COORD CONSTRAINT from file 0 offset 0 length 914 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 1756875 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 1756875 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 1756875 length 1756875 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 1756875 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 3511876 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 5270625 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 1874 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 3511876 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 1756875 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 1756875 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 1756875 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 1756875 to matrix element file. No 2e integrals to process. Job cpu time: 54 days 11 hours 59 minutes 13.5 seconds. Elapsed time: 0 days 10 hours 22 minutes 25.3 seconds. File lengths (MBytes): RWF= 2392 Int= 0 D2E= 0 Chk= 264 Scr= 16 Normal termination of Gaussian 16 at Mon Feb 23 06:00:39 2026. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15L/def2TZVPP Freq --------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=2,71=2,74=-72,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "checkpoint.chk" ------ ATAVOJ ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Ni,0,6.605169337,4.6967617574,6.2296740797 S,0,6.6702535542,3.2032711464,4.5347196303 S,0,4.1056527566,1.7972568403,6.0214437002 S,0,3.4049856022,3.5158221037,5.2012941391 S,0,4.3778649601,4.9931560276,6.250956879 N,0,7.3340588701,7.3441967672,6.093913595 N,0,6.1599427241,7.2270152928,7.9319465829 N,0,9.1273672578,5.6696926103,5.5393739894 N,0,9.4681360041,3.7707969708,6.5541862405 N,0,7.5731803199,6.4382589161,3.7017952807 N,0,6.0152858104,6.0165540008,2.2195357886 B,0,8.3564439375,6.9134003652,4.9947094752 C,0,6.7289866772,6.4636797883,6.9512029977 C,0,7.080366983,8.6490458972,6.5023115099 H,0,7.4569438155,9.5080214589,5.9556921701 C,0,6.3459205559,8.5807138544,7.6419912604 H,0,5.9542096348,9.3658432327,8.2788419876 C,0,5.6025539909,6.7948236875,9.2560529872 C,0,5.8999341557,5.3134775687,9.5096298992 H,0,5.500559397,5.0566753906,10.5034030821 H,0,5.4416126621,4.6520795502,8.761633198 H,0,6.989817608,5.1479144612,9.5172780884 C,0,4.0954327771,7.0895940705,9.3011386537 H,0,3.7149104555,6.8600317538,10.3092819731 H,0,3.9056544791,8.1570083938,9.0985010497 H,0,3.5521626064,6.4806496018,8.5648740413 C,0,6.3180042625,7.6064439505,10.3583002588 H,0,6.0187050484,7.2013455331,11.3371541195 H,0,7.411655081,7.5154292863,10.2584619438 H,0,6.0437746292,8.6717950811,10.3394471145 C,0,8.4984629326,4.6643026058,6.2130596778 C,0,10.4784717687,5.3728300138,5.4041881504 H,0,11.1666012894,6.0334618423,4.8854833432 C,0,10.6958695452,4.1900822256,6.0385795776 H,0,11.6074545113,3.6196918065,6.1791015322 C,0,9.3316205812,2.5031022753,7.3338539499 C,0,7.9377210755,2.3864971994,7.9610941214 H,0,7.9267170144,1.4732934923,8.5774624245 H,0,7.7260074474,3.2483286895,8.6113655985 H,0,7.1451640522,2.3023248965,7.2036112954 C,0,9.5896929875,1.3170333256,6.3893994311 H,0,9.5113012989,0.3769227384,6.9584803313 H,0,8.845664536,1.3089696658,5.5780273244 H,0,10.6005511776,1.3731138441,5.9527529314 C,0,10.375008868,2.5224488696,8.4676129535 H,0,10.2458298531,1.6186058896,9.0827672143 H,0,11.4067517627,2.5237009736,8.0843488672 H,0,10.2313662914,3.4080439371,9.1079349484 C,0,6.2673038241,6.5280366469,3.4361024663 H,0,5.5260647656,6.9264897943,4.1216597348 C,0,8.1812235555,5.835624158,2.6161309206 H,0,9.2529708853,5.6539783819,2.6017312224 C,0,7.2158102088,5.5703697465,1.6877916271 H,0,7.2717609455,5.1045043284,0.7100552256 C,0,4.6867340119,5.8740294319,1.5411991955 C,0,3.5936287033,6.4579556659,2.4400319081 H,0,2.6306289843,6.3407763011,1.9222250882 H,0,3.5393688588,5.9240088366,3.4025493493 H,0,3.7552318674,7.5322717672,2.6261917772 C,0,4.7495518898,6.6406009929,0.2110201686 H,0,3.7778021169,6.5481146777,-0.2974146949 H,0,4.9578096857,7.7078501212,0.3857923164 H,0,5.5243997317,6.2284925618,-0.4542860989 C,0,4.4360643107,4.3759308962,1.3022550997 H,0,3.4514543992,4.2542058361,0.825036734 H,0,5.1973874507,3.9465003964,0.6315559784 H,0,4.4479273168,3.8276829622,2.2579844388 C,0,9.3648396139,8.1336781193,4.6408109675 C,0,10.2545165964,8.5854437892,5.6417336348 H,0,10.2652272044,8.0700976601,6.6113656577 C,0,11.112553453,9.6691573953,5.4329813237 H,0,11.7909228532,9.9939680088,6.2271686442 C,0,11.0991794221,10.3415929014,4.2012295079 H,0,11.7682471044,11.1894405756,4.0302443213 C,0,10.2216115034,9.9223188451,3.1960740232 H,0,10.199784338,10.4447427496,2.2353267378 C,0,9.3651650239,8.8321514151,3.4192193778 H,0,8.6811904422,8.5295872716,2.6183257587 S,0,5.812542617,1.3790500259,4.8733869005 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.26 calculate D2E/DX2 analytically ! ! R2 R(1,5) 2.247 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.9126 calculate D2E/DX2 analytically ! ! R4 R(1,31) 1.8936 calculate D2E/DX2 analytically ! ! R5 R(2,79) 2.0441 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.0291 calculate D2E/DX2 analytically ! ! R7 R(4,5) 2.0569 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.5618 calculate D2E/DX2 analytically ! ! R9 R(6,13) 1.3698 calculate D2E/DX2 analytically ! ! R10 R(6,14) 1.3906 calculate D2E/DX2 analytically ! ! R11 R(7,13) 1.3669 calculate D2E/DX2 analytically ! ! R12 R(7,16) 1.3968 calculate D2E/DX2 analytically ! ! R13 R(7,18) 1.5002 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.5613 calculate D2E/DX2 analytically ! ! R15 R(8,31) 1.3639 calculate D2E/DX2 analytically ! ! R16 R(8,32) 1.3899 calculate D2E/DX2 analytically ! ! R17 R(9,31) 1.362 calculate D2E/DX2 analytically ! ! R18 R(9,34) 1.3961 calculate D2E/DX2 analytically ! ! R19 R(9,36) 1.4945 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.5846 calculate D2E/DX2 analytically ! ! R21 R(10,49) 1.3357 calculate D2E/DX2 analytically ! ! R22 R(10,51) 1.3826 calculate D2E/DX2 analytically ! ! R23 R(11,49) 1.3436 calculate D2E/DX2 analytically ! ! R24 R(11,53) 1.3868 calculate D2E/DX2 analytically ! ! R25 R(11,55) 1.4985 calculate D2E/DX2 analytically ! ! R26 R(12,68) 1.6221 calculate D2E/DX2 analytically ! ! R27 R(14,15) 1.0856 calculate D2E/DX2 analytically ! ! R28 R(14,16) 1.3576 calculate D2E/DX2 analytically ! ! R29 R(16,17) 1.0842 calculate D2E/DX2 analytically ! ! R30 R(18,19) 1.532 calculate D2E/DX2 analytically ! ! R31 R(18,23) 1.5363 calculate D2E/DX2 analytically ! ! R32 R(18,27) 1.5445 calculate D2E/DX2 analytically ! ! R33 R(19,20) 1.1014 calculate D2E/DX2 analytically ! ! R34 R(19,21) 1.0986 calculate D2E/DX2 analytically ! ! R35 R(19,22) 1.1024 calculate D2E/DX2 analytically ! ! R36 R(23,24) 1.1017 calculate D2E/DX2 analytically ! ! R37 R(23,25) 1.1029 calculate D2E/DX2 analytically ! ! R38 R(23,26) 1.0991 calculate D2E/DX2 analytically ! ! R39 R(27,28) 1.1008 calculate D2E/DX2 analytically ! ! R40 R(27,29) 1.102 calculate D2E/DX2 analytically ! ! R41 R(27,30) 1.1002 calculate D2E/DX2 analytically ! ! R42 R(32,33) 1.0858 calculate D2E/DX2 analytically ! ! R43 R(32,34) 1.3596 calculate D2E/DX2 analytically ! ! R44 R(34,35) 1.0845 calculate D2E/DX2 analytically ! ! R45 R(36,37) 1.533 calculate D2E/DX2 analytically ! ! R46 R(36,41) 1.538 calculate D2E/DX2 analytically ! ! R47 R(36,45) 1.5409 calculate D2E/DX2 analytically ! ! R48 R(37,38) 1.1018 calculate D2E/DX2 analytically ! ! R49 R(37,39) 1.1002 calculate D2E/DX2 analytically ! ! R50 R(37,40) 1.0996 calculate D2E/DX2 analytically ! ! R51 R(41,42) 1.1017 calculate D2E/DX2 analytically ! ! R52 R(41,43) 1.1009 calculate D2E/DX2 analytically ! ! R53 R(41,44) 1.1026 calculate D2E/DX2 analytically ! ! R54 R(45,46) 1.1009 calculate D2E/DX2 analytically ! ! R55 R(45,47) 1.1006 calculate D2E/DX2 analytically ! ! R56 R(45,48) 1.1022 calculate D2E/DX2 analytically ! ! R57 R(49,50) 1.0854 calculate D2E/DX2 analytically ! ! R58 R(51,52) 1.0871 calculate D2E/DX2 analytically ! ! R59 R(51,53) 1.3654 calculate D2E/DX2 analytically ! ! R60 R(53,54) 1.0845 calculate D2E/DX2 analytically ! ! R61 R(55,56) 1.5309 calculate D2E/DX2 analytically ! ! R62 R(55,60) 1.5365 calculate D2E/DX2 analytically ! ! R63 R(55,64) 1.5376 calculate D2E/DX2 analytically ! ! R64 R(56,57) 1.0996 calculate D2E/DX2 analytically ! ! R65 R(56,58) 1.102 calculate D2E/DX2 analytically ! ! R66 R(56,59) 1.1022 calculate D2E/DX2 analytically ! ! R67 R(60,61) 1.1006 calculate D2E/DX2 analytically ! ! R68 R(60,62) 1.1013 calculate D2E/DX2 analytically ! ! R69 R(60,63) 1.1013 calculate D2E/DX2 analytically ! ! R70 R(64,65) 1.1009 calculate D2E/DX2 analytically ! ! R71 R(64,66) 1.1018 calculate D2E/DX2 analytically ! ! R72 R(64,67) 1.1019 calculate D2E/DX2 analytically ! ! R73 R(68,69) 1.4133 calculate D2E/DX2 analytically ! ! R74 R(68,77) 1.4072 calculate D2E/DX2 analytically ! ! R75 R(69,70) 1.0981 calculate D2E/DX2 analytically ! ! R76 R(69,71) 1.3979 calculate D2E/DX2 analytically ! ! R77 R(71,72) 1.0938 calculate D2E/DX2 analytically ! ! R78 R(71,73) 1.4034 calculate D2E/DX2 analytically ! ! R79 R(73,74) 1.0935 calculate D2E/DX2 analytically ! ! R80 R(73,75) 1.3987 calculate D2E/DX2 analytically ! ! R81 R(75,76) 1.0938 calculate D2E/DX2 analytically ! ! R82 R(75,77) 1.4042 calculate D2E/DX2 analytically ! ! R83 R(77,78) 1.0958 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 97.0546 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 153.0722 calculate D2E/DX2 analytically ! ! A3 A(2,1,31) 87.3233 calculate D2E/DX2 analytically ! ! A4 A(5,1,13) 86.4877 calculate D2E/DX2 analytically ! ! A5 A(13,1,31) 87.3875 calculate D2E/DX2 analytically ! ! A6 A(1,2,79) 116.9634 calculate D2E/DX2 analytically ! ! A7 A(3,4,5) 103.8116 calculate D2E/DX2 analytically ! ! A8 A(1,5,4) 111.6699 calculate D2E/DX2 analytically ! ! A9 A(12,6,13) 123.5277 calculate D2E/DX2 analytically ! ! A10 A(12,6,14) 125.8 calculate D2E/DX2 analytically ! ! A11 A(13,6,14) 109.8025 calculate D2E/DX2 analytically ! ! A12 A(13,7,16) 109.6843 calculate D2E/DX2 analytically ! ! A13 A(13,7,18) 128.8336 calculate D2E/DX2 analytically ! ! A14 A(16,7,18) 120.7877 calculate D2E/DX2 analytically ! ! A15 A(12,8,31) 122.1285 calculate D2E/DX2 analytically ! ! A16 A(12,8,32) 128.0369 calculate D2E/DX2 analytically ! ! A17 A(31,8,32) 109.8058 calculate D2E/DX2 analytically ! ! A18 A(31,9,34) 109.6688 calculate D2E/DX2 analytically ! ! A19 A(31,9,36) 128.4697 calculate D2E/DX2 analytically ! ! A20 A(34,9,36) 121.8542 calculate D2E/DX2 analytically ! ! A21 A(12,10,49) 128.7144 calculate D2E/DX2 analytically ! ! A22 A(12,10,51) 123.643 calculate D2E/DX2 analytically ! ! A23 A(49,10,51) 107.6425 calculate D2E/DX2 analytically ! ! A24 A(49,11,53) 107.8967 calculate D2E/DX2 analytically ! ! A25 A(49,11,55) 127.7631 calculate D2E/DX2 analytically ! ! A26 A(53,11,55) 124.2876 calculate D2E/DX2 analytically ! ! A27 A(6,12,8) 107.3033 calculate D2E/DX2 analytically ! ! A28 A(6,12,10) 109.4751 calculate D2E/DX2 analytically ! ! A29 A(6,12,68) 110.6714 calculate D2E/DX2 analytically ! ! A30 A(8,12,10) 106.8488 calculate D2E/DX2 analytically ! ! A31 A(8,12,68) 111.6171 calculate D2E/DX2 analytically ! ! A32 A(10,12,68) 110.7843 calculate D2E/DX2 analytically ! ! A33 A(1,13,6) 112.7271 calculate D2E/DX2 analytically ! ! A34 A(1,13,7) 139.4338 calculate D2E/DX2 analytically ! ! A35 A(6,13,7) 105.9005 calculate D2E/DX2 analytically ! ! A36 A(6,14,15) 122.0942 calculate D2E/DX2 analytically ! ! A37 A(6,14,16) 107.3386 calculate D2E/DX2 analytically ! ! A38 A(15,14,16) 130.5586 calculate D2E/DX2 analytically ! ! A39 A(7,16,14) 107.1621 calculate D2E/DX2 analytically ! ! A40 A(7,16,17) 122.1249 calculate D2E/DX2 analytically ! ! A41 A(14,16,17) 130.7035 calculate D2E/DX2 analytically ! ! A42 A(7,18,19) 110.6413 calculate D2E/DX2 analytically ! ! A43 A(7,18,23) 109.5783 calculate D2E/DX2 analytically ! ! A44 A(7,18,27) 107.8413 calculate D2E/DX2 analytically ! ! A45 A(19,18,23) 111.7821 calculate D2E/DX2 analytically ! ! A46 A(19,18,27) 107.4614 calculate D2E/DX2 analytically ! ! A47 A(23,18,27) 109.4293 calculate D2E/DX2 analytically ! ! A48 A(18,19,20) 107.7227 calculate D2E/DX2 analytically ! ! A49 A(18,19,21) 112.857 calculate D2E/DX2 analytically ! ! A50 A(18,19,22) 109.7711 calculate D2E/DX2 analytically ! ! A51 A(20,19,21) 108.8251 calculate D2E/DX2 analytically ! ! A52 A(20,19,22) 108.4946 calculate D2E/DX2 analytically ! ! A53 A(21,19,22) 109.0712 calculate D2E/DX2 analytically ! ! A54 A(18,23,24) 109.0072 calculate D2E/DX2 analytically ! ! A55 A(18,23,25) 110.4317 calculate D2E/DX2 analytically ! ! A56 A(18,23,26) 111.0341 calculate D2E/DX2 analytically ! ! A57 A(24,23,25) 108.0798 calculate D2E/DX2 analytically ! ! A58 A(24,23,26) 109.075 calculate D2E/DX2 analytically ! ! A59 A(25,23,26) 109.1517 calculate D2E/DX2 analytically ! ! A60 A(18,27,28) 108.3763 calculate D2E/DX2 analytically ! ! A61 A(18,27,29) 110.5892 calculate D2E/DX2 analytically ! ! A62 A(18,27,30) 112.4041 calculate D2E/DX2 analytically ! ! A63 A(28,27,29) 108.6629 calculate D2E/DX2 analytically ! ! A64 A(28,27,30) 107.6856 calculate D2E/DX2 analytically ! ! A65 A(29,27,30) 109.0132 calculate D2E/DX2 analytically ! ! A66 A(1,31,8) 116.9187 calculate D2E/DX2 analytically ! ! A67 A(1,31,9) 136.1268 calculate D2E/DX2 analytically ! ! A68 A(8,31,9) 106.2017 calculate D2E/DX2 analytically ! ! A69 A(8,32,33) 122.1783 calculate D2E/DX2 analytically ! ! A70 A(8,32,34) 107.2081 calculate D2E/DX2 analytically ! ! A71 A(33,32,34) 130.6037 calculate D2E/DX2 analytically ! ! A72 A(9,34,32) 107.036 calculate D2E/DX2 analytically ! ! A73 A(9,34,35) 122.236 calculate D2E/DX2 analytically ! ! A74 A(32,34,35) 130.7226 calculate D2E/DX2 analytically ! ! A75 A(9,36,37) 111.1639 calculate D2E/DX2 analytically ! ! A76 A(9,36,41) 108.5697 calculate D2E/DX2 analytically ! ! A77 A(9,36,45) 108.1399 calculate D2E/DX2 analytically ! ! A78 A(37,36,41) 110.193 calculate D2E/DX2 analytically ! ! A79 A(37,36,45) 108.3968 calculate D2E/DX2 analytically ! ! A80 A(41,36,45) 110.3583 calculate D2E/DX2 analytically ! ! A81 A(36,37,38) 107.519 calculate D2E/DX2 analytically ! ! A82 A(36,37,39) 110.9302 calculate D2E/DX2 analytically ! ! A83 A(36,37,40) 112.2939 calculate D2E/DX2 analytically ! ! A84 A(38,37,39) 108.4629 calculate D2E/DX2 analytically ! ! A85 A(38,37,40) 108.3449 calculate D2E/DX2 analytically ! ! A86 A(39,37,40) 109.1739 calculate D2E/DX2 analytically ! ! A87 A(36,41,42) 109.2034 calculate D2E/DX2 analytically ! ! A88 A(36,41,43) 110.1717 calculate D2E/DX2 analytically ! ! A89 A(36,41,44) 110.9662 calculate D2E/DX2 analytically ! ! A90 A(42,41,43) 109.0476 calculate D2E/DX2 analytically ! ! A91 A(42,41,44) 108.2522 calculate D2E/DX2 analytically ! ! A92 A(43,41,44) 109.1549 calculate D2E/DX2 analytically ! ! A93 A(36,45,46) 108.7452 calculate D2E/DX2 analytically ! ! A94 A(36,45,47) 112.2435 calculate D2E/DX2 analytically ! ! A95 A(36,45,48) 110.443 calculate D2E/DX2 analytically ! ! A96 A(46,45,47) 107.7883 calculate D2E/DX2 analytically ! ! A97 A(46,45,48) 108.6467 calculate D2E/DX2 analytically ! ! A98 A(47,45,48) 108.8772 calculate D2E/DX2 analytically ! ! A99 A(10,49,11) 109.7505 calculate D2E/DX2 analytically ! ! A100 A(10,49,50) 124.5206 calculate D2E/DX2 analytically ! ! A101 A(11,49,50) 125.7004 calculate D2E/DX2 analytically ! ! A102 A(10,51,52) 121.1175 calculate D2E/DX2 analytically ! ! A103 A(10,51,53) 107.9159 calculate D2E/DX2 analytically ! ! A104 A(52,51,53) 130.9658 calculate D2E/DX2 analytically ! ! A105 A(11,53,51) 106.7922 calculate D2E/DX2 analytically ! ! A106 A(11,53,54) 121.9091 calculate D2E/DX2 analytically ! ! A107 A(51,53,54) 131.2974 calculate D2E/DX2 analytically ! ! A108 A(11,55,56) 109.3286 calculate D2E/DX2 analytically ! ! A109 A(11,55,60) 107.9499 calculate D2E/DX2 analytically ! ! A110 A(11,55,64) 107.9117 calculate D2E/DX2 analytically ! ! A111 A(56,55,60) 110.3141 calculate D2E/DX2 analytically ! ! A112 A(56,55,64) 110.2706 calculate D2E/DX2 analytically ! ! A113 A(60,55,64) 110.9904 calculate D2E/DX2 analytically ! ! A114 A(55,56,57) 107.9495 calculate D2E/DX2 analytically ! ! A115 A(55,56,58) 111.2932 calculate D2E/DX2 analytically ! ! A116 A(55,56,59) 111.4835 calculate D2E/DX2 analytically ! ! A117 A(57,56,58) 108.4528 calculate D2E/DX2 analytically ! ! A118 A(57,56,59) 108.1669 calculate D2E/DX2 analytically ! ! A119 A(58,56,59) 109.3868 calculate D2E/DX2 analytically ! ! A120 A(55,60,61) 108.7775 calculate D2E/DX2 analytically ! ! A121 A(55,60,62) 110.7203 calculate D2E/DX2 analytically ! ! A122 A(55,60,63) 111.4109 calculate D2E/DX2 analytically ! ! A123 A(61,60,62) 108.7654 calculate D2E/DX2 analytically ! ! A124 A(61,60,63) 108.1003 calculate D2E/DX2 analytically ! ! A125 A(62,60,63) 108.9926 calculate D2E/DX2 analytically ! ! A126 A(55,64,65) 108.7169 calculate D2E/DX2 analytically ! ! A127 A(55,64,66) 111.2049 calculate D2E/DX2 analytically ! ! A128 A(55,64,67) 110.3791 calculate D2E/DX2 analytically ! ! A129 A(65,64,66) 108.1215 calculate D2E/DX2 analytically ! ! A130 A(65,64,67) 109.3049 calculate D2E/DX2 analytically ! ! A131 A(66,64,67) 109.065 calculate D2E/DX2 analytically ! ! A132 A(12,68,69) 118.5085 calculate D2E/DX2 analytically ! ! A133 A(12,68,77) 124.2602 calculate D2E/DX2 analytically ! ! A134 A(69,68,77) 117.1291 calculate D2E/DX2 analytically ! ! A135 A(68,69,70) 118.7814 calculate D2E/DX2 analytically ! ! A136 A(68,69,71) 121.8987 calculate D2E/DX2 analytically ! ! A137 A(70,69,71) 119.3193 calculate D2E/DX2 analytically ! ! A138 A(69,71,72) 120.1619 calculate D2E/DX2 analytically ! ! A139 A(69,71,73) 119.779 calculate D2E/DX2 analytically ! ! A140 A(72,71,73) 120.059 calculate D2E/DX2 analytically ! ! A141 A(71,73,74) 120.1931 calculate D2E/DX2 analytically ! ! A142 A(71,73,75) 119.5445 calculate D2E/DX2 analytically ! ! A143 A(74,73,75) 120.2621 calculate D2E/DX2 analytically ! ! A144 A(73,75,76) 120.0379 calculate D2E/DX2 analytically ! ! A145 A(73,75,77) 120.0801 calculate D2E/DX2 analytically ! ! A146 A(76,75,77) 119.8819 calculate D2E/DX2 analytically ! ! A147 A(68,77,75) 121.5644 calculate D2E/DX2 analytically ! ! A148 A(68,77,78) 119.8204 calculate D2E/DX2 analytically ! ! A149 A(75,77,78) 118.6145 calculate D2E/DX2 analytically ! ! A150 L(5,1,31,2,-1) 184.3779 calculate D2E/DX2 analytically ! ! A151 L(5,1,31,2,-2) 175.0451 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,79) -66.3054 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,79) -162.4668 calculate D2E/DX2 analytically ! ! D3 D(31,1,2,79) 118.6495 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,4) 15.42 calculate D2E/DX2 analytically ! ! D5 D(13,1,5,4) 168.6058 calculate D2E/DX2 analytically ! ! D6 D(2,1,13,6) -15.8824 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,7) 145.2066 calculate D2E/DX2 analytically ! ! D8 D(5,1,13,6) -114.5597 calculate D2E/DX2 analytically ! ! D9 D(5,1,13,7) 46.5293 calculate D2E/DX2 analytically ! ! D10 D(31,1,13,6) 62.9863 calculate D2E/DX2 analytically ! ! D11 D(31,1,13,7) -135.9248 calculate D2E/DX2 analytically ! ! D12 D(2,1,31,8) 98.0384 calculate D2E/DX2 analytically ! ! D13 D(2,1,31,9) -70.3745 calculate D2E/DX2 analytically ! ! D14 D(13,1,31,8) -55.5489 calculate D2E/DX2 analytically ! ! D15 D(13,1,31,9) 136.0382 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,1) 53.3792 calculate D2E/DX2 analytically ! ! D17 D(13,6,12,8) -31.7844 calculate D2E/DX2 analytically ! ! D18 D(13,6,12,10) 83.8213 calculate D2E/DX2 analytically ! ! D19 D(13,6,12,68) -153.7868 calculate D2E/DX2 analytically ! ! D20 D(14,6,12,8) 136.434 calculate D2E/DX2 analytically ! ! D21 D(14,6,12,10) -107.9603 calculate D2E/DX2 analytically ! ! D22 D(14,6,12,68) 14.4316 calculate D2E/DX2 analytically ! ! D23 D(12,6,13,1) -25.9507 calculate D2E/DX2 analytically ! ! D24 D(12,6,13,7) 166.7088 calculate D2E/DX2 analytically ! ! D25 D(14,6,13,1) 164.187 calculate D2E/DX2 analytically ! ! D26 D(14,6,13,7) -3.1536 calculate D2E/DX2 analytically ! ! D27 D(12,6,14,15) 11.2031 calculate D2E/DX2 analytically ! ! D28 D(12,6,14,16) -167.8321 calculate D2E/DX2 analytically ! ! D29 D(13,6,14,15) -179.2195 calculate D2E/DX2 analytically ! ! D30 D(13,6,14,16) 1.7452 calculate D2E/DX2 analytically ! ! D31 D(16,7,13,1) -158.5061 calculate D2E/DX2 analytically ! ! D32 D(16,7,13,6) 3.3848 calculate D2E/DX2 analytically ! ! D33 D(18,7,13,1) 31.1418 calculate D2E/DX2 analytically ! ! D34 D(18,7,13,6) -166.9673 calculate D2E/DX2 analytically ! ! D35 D(13,7,16,14) -2.3776 calculate D2E/DX2 analytically ! ! D36 D(13,7,16,17) 178.6315 calculate D2E/DX2 analytically ! ! D37 D(18,7,16,14) 168.8815 calculate D2E/DX2 analytically ! ! D38 D(18,7,16,17) -10.1094 calculate D2E/DX2 analytically ! ! D39 D(13,7,18,19) 7.2876 calculate D2E/DX2 analytically ! ! D40 D(13,7,18,23) -116.4121 calculate D2E/DX2 analytically ! ! D41 D(13,7,18,27) 124.5515 calculate D2E/DX2 analytically ! ! D42 D(16,7,18,19) -162.1279 calculate D2E/DX2 analytically ! ! D43 D(16,7,18,23) 74.1724 calculate D2E/DX2 analytically ! ! D44 D(16,7,18,27) -44.8639 calculate D2E/DX2 analytically ! ! D45 D(31,8,12,6) 41.6282 calculate D2E/DX2 analytically ! ! D46 D(31,8,12,10) -75.7079 calculate D2E/DX2 analytically ! ! D47 D(31,8,12,68) 163.0385 calculate D2E/DX2 analytically ! ! D48 D(32,8,12,6) -140.5259 calculate D2E/DX2 analytically ! ! D49 D(32,8,12,10) 102.1381 calculate D2E/DX2 analytically ! ! D50 D(32,8,12,68) -19.1155 calculate D2E/DX2 analytically ! ! D51 D(12,8,31,1) 9.3694 calculate D2E/DX2 analytically ! ! D52 D(12,8,31,9) -178.9658 calculate D2E/DX2 analytically ! ! D53 D(32,8,31,1) -168.8275 calculate D2E/DX2 analytically ! ! D54 D(32,8,31,9) 2.8373 calculate D2E/DX2 analytically ! ! D55 D(12,8,32,33) 1.0599 calculate D2E/DX2 analytically ! ! D56 D(12,8,32,34) -179.9713 calculate D2E/DX2 analytically ! ! D57 D(31,8,32,33) 179.1211 calculate D2E/DX2 analytically ! ! D58 D(31,8,32,34) -1.9101 calculate D2E/DX2 analytically ! ! D59 D(34,9,31,1) 166.5482 calculate D2E/DX2 analytically ! ! D60 D(34,9,31,8) -2.7031 calculate D2E/DX2 analytically ! ! D61 D(36,9,31,1) -12.4719 calculate D2E/DX2 analytically ! ! D62 D(36,9,31,8) 178.2767 calculate D2E/DX2 analytically ! ! D63 D(31,9,34,32) 1.5703 calculate D2E/DX2 analytically ! ! D64 D(31,9,34,35) -179.1906 calculate D2E/DX2 analytically ! ! D65 D(36,9,34,32) -179.3329 calculate D2E/DX2 analytically ! ! D66 D(36,9,34,35) -0.0938 calculate D2E/DX2 analytically ! ! D67 D(31,9,36,37) -9.7469 calculate D2E/DX2 analytically ! ! D68 D(31,9,36,41) 111.6217 calculate D2E/DX2 analytically ! ! D69 D(31,9,36,45) -128.6258 calculate D2E/DX2 analytically ! ! D70 D(34,9,36,37) 171.3394 calculate D2E/DX2 analytically ! ! D71 D(34,9,36,41) -67.292 calculate D2E/DX2 analytically ! ! D72 D(34,9,36,45) 52.4605 calculate D2E/DX2 analytically ! ! D73 D(49,10,12,6) 8.7374 calculate D2E/DX2 analytically ! ! D74 D(49,10,12,8) 124.6326 calculate D2E/DX2 analytically ! ! D75 D(49,10,12,68) -113.587 calculate D2E/DX2 analytically ! ! D76 D(51,10,12,6) -171.4206 calculate D2E/DX2 analytically ! ! D77 D(51,10,12,8) -55.5255 calculate D2E/DX2 analytically ! ! D78 D(51,10,12,68) 66.2549 calculate D2E/DX2 analytically ! ! D79 D(12,10,49,11) 179.391 calculate D2E/DX2 analytically ! ! D80 D(12,10,49,50) -2.4593 calculate D2E/DX2 analytically ! ! D81 D(51,10,49,11) -0.4709 calculate D2E/DX2 analytically ! ! D82 D(51,10,49,50) 177.6788 calculate D2E/DX2 analytically ! ! D83 D(12,10,51,52) 0.1386 calculate D2E/DX2 analytically ! ! D84 D(12,10,51,53) -179.5622 calculate D2E/DX2 analytically ! ! D85 D(49,10,51,52) -179.9909 calculate D2E/DX2 analytically ! ! D86 D(49,10,51,53) 0.3084 calculate D2E/DX2 analytically ! ! D87 D(53,11,49,10) 0.4499 calculate D2E/DX2 analytically ! ! D88 D(53,11,49,50) -177.6728 calculate D2E/DX2 analytically ! ! D89 D(55,11,49,10) 177.8775 calculate D2E/DX2 analytically ! ! D90 D(55,11,49,50) -0.2452 calculate D2E/DX2 analytically ! ! D91 D(49,11,53,51) -0.247 calculate D2E/DX2 analytically ! ! D92 D(49,11,53,54) 179.3906 calculate D2E/DX2 analytically ! ! D93 D(55,11,53,51) -177.7857 calculate D2E/DX2 analytically ! ! D94 D(55,11,53,54) 1.8518 calculate D2E/DX2 analytically ! ! D95 D(49,11,55,56) 1.8875 calculate D2E/DX2 analytically ! ! D96 D(49,11,55,60) 121.911 calculate D2E/DX2 analytically ! ! D97 D(49,11,55,64) -118.0609 calculate D2E/DX2 analytically ! ! D98 D(53,11,55,56) 178.9243 calculate D2E/DX2 analytically ! ! D99 D(53,11,55,60) -61.0522 calculate D2E/DX2 analytically ! ! D100 D(53,11,55,64) 58.976 calculate D2E/DX2 analytically ! ! D101 D(6,12,68,69) 65.3412 calculate D2E/DX2 analytically ! ! D102 D(6,12,68,77) -110.872 calculate D2E/DX2 analytically ! ! D103 D(8,12,68,69) -54.0954 calculate D2E/DX2 analytically ! ! D104 D(8,12,68,77) 129.6914 calculate D2E/DX2 analytically ! ! D105 D(10,12,68,69) -173.0347 calculate D2E/DX2 analytically ! ! D106 D(10,12,68,77) 10.7521 calculate D2E/DX2 analytically ! ! D107 D(6,14,16,7) 0.3761 calculate D2E/DX2 analytically ! ! D108 D(6,14,16,17) 179.2488 calculate D2E/DX2 analytically ! ! D109 D(15,14,16,7) -178.5481 calculate D2E/DX2 analytically ! ! D110 D(15,14,16,17) 0.3246 calculate D2E/DX2 analytically ! ! D111 D(7,18,19,20) 178.1902 calculate D2E/DX2 analytically ! ! D112 D(7,18,19,21) -61.6551 calculate D2E/DX2 analytically ! ! D113 D(7,18,19,22) 60.2368 calculate D2E/DX2 analytically ! ! D114 D(23,18,19,20) -59.3882 calculate D2E/DX2 analytically ! ! D115 D(23,18,19,21) 60.7665 calculate D2E/DX2 analytically ! ! D116 D(23,18,19,22) -177.3416 calculate D2E/DX2 analytically ! ! D117 D(27,18,19,20) 60.6929 calculate D2E/DX2 analytically ! ! D118 D(27,18,19,21) -179.1524 calculate D2E/DX2 analytically ! ! D119 D(27,18,19,22) -57.2606 calculate D2E/DX2 analytically ! ! D120 D(7,18,23,24) -174.5709 calculate D2E/DX2 analytically ! ! D121 D(7,18,23,25) -55.977 calculate D2E/DX2 analytically ! ! D122 D(7,18,23,26) 65.2442 calculate D2E/DX2 analytically ! ! D123 D(19,18,23,24) 62.4018 calculate D2E/DX2 analytically ! ! D124 D(19,18,23,25) -179.0044 calculate D2E/DX2 analytically ! ! D125 D(19,18,23,26) -57.7831 calculate D2E/DX2 analytically ! ! D126 D(27,18,23,24) -56.5191 calculate D2E/DX2 analytically ! ! D127 D(27,18,23,25) 62.0748 calculate D2E/DX2 analytically ! ! D128 D(27,18,23,26) -176.704 calculate D2E/DX2 analytically ! ! D129 D(7,18,27,28) -172.3045 calculate D2E/DX2 analytically ! ! D130 D(7,18,27,29) -53.2923 calculate D2E/DX2 analytically ! ! D131 D(7,18,27,30) 68.8008 calculate D2E/DX2 analytically ! ! D132 D(19,18,27,28) -52.9995 calculate D2E/DX2 analytically ! ! D133 D(19,18,27,29) 66.0127 calculate D2E/DX2 analytically ! ! D134 D(19,18,27,30) -171.8942 calculate D2E/DX2 analytically ! ! D135 D(23,18,27,28) 68.5643 calculate D2E/DX2 analytically ! ! D136 D(23,18,27,29) -172.4235 calculate D2E/DX2 analytically ! ! D137 D(23,18,27,30) -50.3304 calculate D2E/DX2 analytically ! ! D138 D(8,32,34,9) 0.2033 calculate D2E/DX2 analytically ! ! D139 D(8,32,34,35) -178.9474 calculate D2E/DX2 analytically ! ! D140 D(33,32,34,9) 179.0537 calculate D2E/DX2 analytically ! ! D141 D(33,32,34,35) -0.097 calculate D2E/DX2 analytically ! ! D142 D(9,36,37,38) -175.9811 calculate D2E/DX2 analytically ! ! D143 D(9,36,37,39) -57.5381 calculate D2E/DX2 analytically ! ! D144 D(9,36,37,40) 64.9322 calculate D2E/DX2 analytically ! ! D145 D(41,36,37,38) 63.6049 calculate D2E/DX2 analytically ! ! D146 D(41,36,37,39) -177.9521 calculate D2E/DX2 analytically ! ! D147 D(41,36,37,40) -55.4819 calculate D2E/DX2 analytically ! ! D148 D(45,36,37,38) -57.2564 calculate D2E/DX2 analytically ! ! D149 D(45,36,37,39) 61.1866 calculate D2E/DX2 analytically ! ! D150 D(45,36,37,40) -176.3431 calculate D2E/DX2 analytically ! ! D151 D(9,36,41,42) 178.8872 calculate D2E/DX2 analytically ! ! D152 D(9,36,41,43) -61.3691 calculate D2E/DX2 analytically ! ! D153 D(9,36,41,44) 59.6363 calculate D2E/DX2 analytically ! ! D154 D(37,36,41,42) -59.1501 calculate D2E/DX2 analytically ! ! D155 D(37,36,41,43) 60.5936 calculate D2E/DX2 analytically ! ! D156 D(37,36,41,44) -178.401 calculate D2E/DX2 analytically ! ! D157 D(45,36,41,42) 60.5291 calculate D2E/DX2 analytically ! ! D158 D(45,36,41,43) -179.7272 calculate D2E/DX2 analytically ! ! D159 D(45,36,41,44) -58.7218 calculate D2E/DX2 analytically ! ! D160 D(9,36,45,46) 176.8723 calculate D2E/DX2 analytically ! ! D161 D(9,36,45,47) -63.9618 calculate D2E/DX2 analytically ! ! D162 D(9,36,45,48) 57.7398 calculate D2E/DX2 analytically ! ! D163 D(37,36,45,46) 56.252 calculate D2E/DX2 analytically ! ! D164 D(37,36,45,47) 175.418 calculate D2E/DX2 analytically ! ! D165 D(37,36,45,48) -62.8804 calculate D2E/DX2 analytically ! ! D166 D(41,36,45,46) -64.5069 calculate D2E/DX2 analytically ! ! D167 D(41,36,45,47) 54.6591 calculate D2E/DX2 analytically ! ! D168 D(41,36,45,48) 176.3606 calculate D2E/DX2 analytically ! ! D169 D(10,51,53,11) -0.0367 calculate D2E/DX2 analytically ! ! D170 D(10,51,53,54) -179.6271 calculate D2E/DX2 analytically ! ! D171 D(52,51,53,11) -179.6974 calculate D2E/DX2 analytically ! ! D172 D(52,51,53,54) 0.7121 calculate D2E/DX2 analytically ! ! D173 D(11,55,56,57) -179.9362 calculate D2E/DX2 analytically ! ! D174 D(11,55,56,58) -61.0318 calculate D2E/DX2 analytically ! ! D175 D(11,55,56,59) 61.3976 calculate D2E/DX2 analytically ! ! D176 D(60,55,56,57) 61.5024 calculate D2E/DX2 analytically ! ! D177 D(60,55,56,58) -179.5931 calculate D2E/DX2 analytically ! ! D178 D(60,55,56,59) -57.1637 calculate D2E/DX2 analytically ! ! D179 D(64,55,56,57) -61.4477 calculate D2E/DX2 analytically ! ! D180 D(64,55,56,58) 57.4567 calculate D2E/DX2 analytically ! ! D181 D(64,55,56,59) 179.8861 calculate D2E/DX2 analytically ! ! D182 D(11,55,60,61) -179.7767 calculate D2E/DX2 analytically ! ! D183 D(11,55,60,62) -60.3122 calculate D2E/DX2 analytically ! ! D184 D(11,55,60,63) 61.1591 calculate D2E/DX2 analytically ! ! D185 D(56,55,60,61) -60.3758 calculate D2E/DX2 analytically ! ! D186 D(56,55,60,62) 59.0888 calculate D2E/DX2 analytically ! ! D187 D(56,55,60,63) -179.4399 calculate D2E/DX2 analytically ! ! D188 D(64,55,60,61) 62.1529 calculate D2E/DX2 analytically ! ! D189 D(64,55,60,62) -178.3826 calculate D2E/DX2 analytically ! ! D190 D(64,55,60,63) -56.9112 calculate D2E/DX2 analytically ! ! D191 D(11,55,64,65) 178.6909 calculate D2E/DX2 analytically ! ! D192 D(11,55,64,66) -62.3818 calculate D2E/DX2 analytically ! ! D193 D(11,55,64,67) 58.8083 calculate D2E/DX2 analytically ! ! D194 D(56,55,64,65) 59.3383 calculate D2E/DX2 analytically ! ! D195 D(56,55,64,66) 178.2656 calculate D2E/DX2 analytically ! ! D196 D(56,55,64,67) -60.5442 calculate D2E/DX2 analytically ! ! D197 D(60,55,64,65) -63.2156 calculate D2E/DX2 analytically ! ! D198 D(60,55,64,66) 55.7117 calculate D2E/DX2 analytically ! ! D199 D(60,55,64,67) 176.9019 calculate D2E/DX2 analytically ! ! D200 D(12,68,69,70) 2.5494 calculate D2E/DX2 analytically ! ! D201 D(12,68,69,71) -177.1637 calculate D2E/DX2 analytically ! ! D202 D(77,68,69,70) 179.0331 calculate D2E/DX2 analytically ! ! D203 D(77,68,69,71) -0.68 calculate D2E/DX2 analytically ! ! D204 D(12,68,77,75) 176.9339 calculate D2E/DX2 analytically ! ! D205 D(12,68,77,78) -2.7465 calculate D2E/DX2 analytically ! ! D206 D(69,68,77,75) 0.6728 calculate D2E/DX2 analytically ! ! D207 D(69,68,77,78) -179.0076 calculate D2E/DX2 analytically ! ! D208 D(68,69,71,72) -179.9038 calculate D2E/DX2 analytically ! ! D209 D(68,69,71,73) 0.2251 calculate D2E/DX2 analytically ! ! D210 D(70,69,71,72) 0.3845 calculate D2E/DX2 analytically ! ! D211 D(70,69,71,73) -179.4865 calculate D2E/DX2 analytically ! ! D212 D(69,71,73,74) -179.933 calculate D2E/DX2 analytically ! ! D213 D(69,71,73,75) 0.2609 calculate D2E/DX2 analytically ! ! D214 D(72,71,73,74) 0.1958 calculate D2E/DX2 analytically ! ! D215 D(72,71,73,75) -179.6103 calculate D2E/DX2 analytically ! ! D216 D(71,73,75,76) 179.5967 calculate D2E/DX2 analytically ! ! D217 D(71,73,75,77) -0.2664 calculate D2E/DX2 analytically ! ! D218 D(74,73,75,76) -0.2093 calculate D2E/DX2 analytically ! ! D219 D(74,73,75,77) 179.9277 calculate D2E/DX2 analytically ! ! D220 D(73,75,77,68) -0.215 calculate D2E/DX2 analytically ! ! D221 D(73,75,77,78) 179.4692 calculate D2E/DX2 analytically ! ! D222 D(76,75,77,68) 179.9218 calculate D2E/DX2 analytically ! ! D223 D(76,75,77,78) -0.3941 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS5 Framework group C1[X(C27H39BN6NiS5)] Deg. of freedom 231 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.806009 -0.635168 0.134403 2 16 0 -1.749168 0.651994 -1.466000 3 16 0 -4.580050 0.036429 0.073998 4 16 0 -3.559681 1.320250 1.268861 5 16 0 -1.926308 0.229539 1.879797 6 7 0 1.734685 -0.366879 1.150037 7 7 0 0.721495 -1.622279 2.622471 8 7 0 1.567924 -0.799294 -1.322339 9 7 0 0.165236 -2.154056 -2.296432 10 7 0 1.438595 1.584264 -0.494804 11 7 0 0.330100 3.456700 -0.235599 12 5 0 2.140746 0.184364 -0.253655 13 6 0 0.577443 -1.061323 1.384356 14 6 0 2.561126 -0.438221 2.266140 15 1 0 3.527526 0.055052 2.300707 16 6 0 1.932396 -1.213535 3.186215 17 1 0 2.240226 -1.523711 4.178423 18 6 0 -0.107079 -2.690047 3.273676 19 6 0 -1.121079 -3.267452 2.280938 20 1 0 -1.678277 -4.065287 2.796712 21 1 0 -1.834563 -2.516690 1.914467 22 1 0 -0.591090 -3.710314 1.421694 23 6 0 -0.794490 -2.118067 4.522933 24 1 0 -1.320451 -2.931806 5.047379 25 1 0 -0.046704 -1.693032 5.213304 26 1 0 -1.519565 -1.337794 4.251856 27 6 0 0.840349 -3.837191 3.688389 28 1 0 0.228865 -4.682458 4.039747 29 1 0 1.443490 -4.171546 2.828883 30 1 0 1.514409 -3.548543 4.508667 31 6 0 0.318822 -1.336867 -1.217730 32 6 0 2.169282 -1.230684 -2.498840 33 1 0 3.165435 -0.911363 -2.789913 34 6 0 1.298462 -2.078552 -3.108267 35 1 0 1.386666 -2.639680 -4.032083 36 6 0 -1.003610 -3.014950 -2.651721 37 6 0 -2.012150 -3.082089 -1.499192 38 1 0 -2.807382 -3.785045 -1.794878 39 1 0 -1.536304 -3.460065 -0.582058 40 1 0 -2.473118 -2.105806 -1.290886 41 6 0 -1.673047 -2.437025 -3.909978 42 1 0 -2.524958 -3.075723 -4.193031 43 1 0 -2.038571 -1.417753 -3.711368 44 1 0 -0.966133 -2.409480 -4.755646 45 6 0 -0.484230 -4.439340 -2.927040 46 1 0 -1.343645 -5.095283 -3.134834 47 1 0 0.186148 -4.477052 -3.799139 48 1 0 0.052737 -4.830065 -2.047310 49 6 0 0.747260 2.331963 0.369469 50 1 0 0.533276 2.047610 1.394917 51 6 0 1.456564 2.251753 -1.705460 52 1 0 1.965402 1.833300 -2.570229 53 6 0 0.767662 3.420409 -1.551013 54 1 0 0.546086 4.218510 -2.251062 55 6 0 -0.510910 4.552990 0.344360 56 6 0 -0.816622 4.235485 1.810470 57 1 0 -1.434175 5.051783 2.212351 58 1 0 -1.378991 3.292657 1.906911 59 1 0 0.105586 4.174515 2.411087 60 6 0 0.281449 5.865062 0.236708 61 1 0 -0.323047 6.679995 0.663120 62 1 0 1.227691 5.795835 0.795967 63 1 0 0.502775 6.116132 -0.812498 64 6 0 -1.814603 4.628674 -0.467357 65 1 0 -2.453452 5.415318 -0.037154 66 1 0 -1.614499 4.887015 -1.519535 67 1 0 -2.347344 3.664928 -0.428426 68 6 0 3.752812 0.321241 -0.370658 69 6 0 4.534284 -0.855745 -0.332356 70 1 0 4.025154 -1.826554 -0.267545 71 6 0 5.931202 -0.816453 -0.368656 72 1 0 6.508080 -1.745299 -0.339038 73 6 0 6.592093 0.419515 -0.440545 74 1 0 7.684500 0.458090 -0.470391 75 6 0 5.844013 1.600948 -0.469603 76 1 0 6.350959 2.568942 -0.518925 77 6 0 4.441347 1.546896 -0.432631 78 1 0 3.879335 2.487488 -0.447676 79 16 0 -3.743310 0.376944 -1.820816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0856547 0.0718063 0.0619597 Standard basis: def2TZVPP (5D, 7F) There are 2129 symmetry adapted cartesian basis functions of A symmetry. There are 1874 symmetry adapted basis functions of A symmetry. 1874 basis functions, 2872 primitive gaussians, 2129 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7399.0051973139 Hartrees. NAtoms= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 79. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186933 LenP2D= 358684. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 108 by ecpmxn. NBasis= 1874 RedAO= T EigKep= 6.42D-06 NBF= 1874 NBsUse= 1874 1.00D-06 EigRej= -1.00D+00 NBFU= 1874 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73092288. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 4451. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 4442 4229. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 4451. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 4451 1328. Error on total polarization charges = 0.02443 SCF Done: E(RMN15L) = -4904.31077251 A.U. after 1 cycles NFock= 1 Conv=0.56D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1874 NBasis= 1874 NAE= 178 NBE= 178 NFC= 0 NFV= 0 NROrb= 1874 NOA= 178 NOB= 178 NVA= 1696 NVB= 1696 **** Warning!!: The largest alpha MO coefficient is 0.37538052D+02 **** Warning!!: The smallest alpha delta epsilon is 0.89442188D-01 PrsmSu: requested number of processors reduced to: 108 ShMem 1 Linda. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186933 LenP2D= 358684. LDataN: DoStor=T MaxTD1= 9 Len= 602 Number of processors reduced to 10 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 40 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3507 FMM=T I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3507 FMM=T I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 240 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 240 vectors produced by pass 0 Test12= 3.02D-13 1.00D-09 XBig12= 8.86D+02 7.49D+00. AX will form 96 AO Fock derivatives at one time. 238 vectors produced by pass 1 Test12= 3.02D-13 1.00D-09 XBig12= 2.36D+02 3.67D+00. 237 vectors produced by pass 2 Test12= 3.02D-13 1.00D-09 XBig12= 4.72D+00 1.40D-01. 237 vectors produced by pass 3 Test12= 3.02D-13 1.00D-09 XBig12= 5.10D-02 1.55D-02. 237 vectors produced by pass 4 Test12= 3.02D-13 1.00D-09 XBig12= 2.11D-04 9.94D-04. 236 vectors produced by pass 5 Test12= 3.02D-13 1.00D-09 XBig12= 9.58D-07 4.77D-05. 85 vectors produced by pass 6 Test12= 3.02D-13 1.00D-09 XBig12= 3.17D-09 2.65D-06. 6 vectors produced by pass 7 Test12= 3.02D-13 1.00D-09 XBig12= 6.59D-12 1.17D-07. 3 vectors produced by pass 8 Test12= 3.02D-13 1.00D-09 XBig12= 1.70D-14 8.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 1519 with 240 vectors. Isotropic polarizability for W= 0.000000 728.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -299.32448 -88.61386 -88.61378 -88.60644 -88.56177 Alpha occ. eigenvalues -- -88.56092 -35.52266 -31.10833 -31.10745 -31.08020 Alpha occ. eigenvalues -- -14.34767 -14.32128 -14.31803 -14.31776 -14.29379 Alpha occ. eigenvalues -- -14.28988 -10.23213 -10.21582 -10.20379 -10.20139 Alpha occ. eigenvalues -- -10.19682 -10.19279 -10.18954 -10.18723 -10.16979 Alpha occ. eigenvalues -- -10.16892 -10.16862 -10.16800 -10.14280 -10.14210 Alpha occ. eigenvalues -- -10.14203 -10.14150 -10.14111 -10.14100 -10.14016 Alpha occ. eigenvalues -- -10.13576 -10.13455 -10.13329 -10.12945 -10.12884 Alpha occ. eigenvalues -- -10.12834 -10.12691 -10.12482 -7.94724 -7.94643 Alpha occ. eigenvalues -- -7.93943 -7.89681 -7.89631 -6.75866 -5.88848 Alpha occ. eigenvalues -- -5.88761 -5.88377 -5.88249 -5.88096 -5.87596 Alpha occ. eigenvalues -- -5.87535 -5.87499 -5.86720 -5.83899 -5.83855 Alpha occ. eigenvalues -- -5.83021 -5.82894 -5.82681 -5.82662 -3.97875 Alpha occ. eigenvalues -- -2.59019 -2.58823 -2.54962 -1.07262 -1.04072 Alpha occ. eigenvalues -- -1.03516 -0.95064 -0.92458 -0.91360 -0.85189 Alpha occ. eigenvalues -- -0.82144 -0.80734 -0.80356 -0.80199 -0.77618 Alpha occ. eigenvalues -- -0.75547 -0.74637 -0.74163 -0.74105 -0.73727 Alpha occ. eigenvalues -- -0.69823 -0.69397 -0.68839 -0.68658 -0.68600 Alpha occ. eigenvalues -- -0.68287 -0.66982 -0.65701 -0.63580 -0.62462 Alpha occ. eigenvalues -- -0.61762 -0.60437 -0.58970 -0.58749 -0.58599 Alpha occ. eigenvalues -- -0.58375 -0.57770 -0.54499 -0.53823 -0.52781 Alpha occ. eigenvalues -- -0.52311 -0.51305 -0.50007 -0.49412 -0.47455 Alpha occ. eigenvalues -- -0.47018 -0.45869 -0.45212 -0.44858 -0.44629 Alpha occ. eigenvalues -- -0.44210 -0.43580 -0.43438 -0.43207 -0.42939 Alpha occ. eigenvalues -- -0.42864 -0.42494 -0.42285 -0.41950 -0.41571 Alpha occ. eigenvalues -- -0.41397 -0.41003 -0.40623 -0.39768 -0.39399 Alpha occ. eigenvalues -- -0.39026 -0.38511 -0.37707 -0.37486 -0.37249 Alpha occ. eigenvalues -- -0.37066 -0.36991 -0.36745 -0.36404 -0.36197 Alpha occ. eigenvalues -- -0.35888 -0.35788 -0.35633 -0.35473 -0.35427 Alpha occ. eigenvalues -- -0.34948 -0.34604 -0.34533 -0.33890 -0.33391 Alpha occ. eigenvalues -- -0.32928 -0.32717 -0.32275 -0.31989 -0.31582 Alpha occ. eigenvalues -- -0.31328 -0.31250 -0.30533 -0.30237 -0.29172 Alpha occ. eigenvalues -- -0.28009 -0.27694 -0.27304 -0.26697 -0.25172 Alpha occ. eigenvalues -- -0.24962 -0.24310 -0.23920 -0.23667 -0.23405 Alpha occ. eigenvalues -- -0.22194 -0.21588 -0.20379 -0.19614 -0.17943 Alpha occ. eigenvalues -- -0.17032 -0.16768 -0.15932 Alpha virt. eigenvalues -- -0.06987 -0.04576 -0.04004 -0.03822 -0.03452 Alpha virt. eigenvalues -- -0.02931 -0.02690 -0.01016 -0.00592 0.00491 Alpha virt. eigenvalues -- 0.00740 0.01398 0.01592 0.02221 0.02783 Alpha virt. eigenvalues -- 0.03497 0.04240 0.04328 0.04728 0.05021 Alpha virt. eigenvalues -- 0.05580 0.05751 0.05921 0.06249 0.06306 Alpha virt. eigenvalues -- 0.06901 0.07304 0.07501 0.08114 0.08199 Alpha virt. eigenvalues -- 0.08565 0.08858 0.08959 0.09089 0.09332 Alpha virt. eigenvalues -- 0.09937 0.10205 0.10396 0.10806 0.10893 Alpha virt. eigenvalues -- 0.11144 0.11321 0.11676 0.12225 0.12358 Alpha virt. eigenvalues -- 0.12570 0.12834 0.13023 0.13311 0.13386 Alpha virt. eigenvalues -- 0.13695 0.13754 0.13900 0.14167 0.14372 Alpha virt. eigenvalues -- 0.14458 0.14537 0.14842 0.14864 0.15008 Alpha virt. eigenvalues -- 0.15174 0.15298 0.15725 0.15864 0.16062 Alpha virt. eigenvalues -- 0.16143 0.16628 0.16643 0.16944 0.17219 Alpha virt. eigenvalues -- 0.17239 0.17704 0.17741 0.17872 0.18293 Alpha virt. eigenvalues -- 0.18447 0.18518 0.18872 0.19532 0.19692 Alpha virt. eigenvalues -- 0.19765 0.20232 0.20260 0.20354 0.21001 Alpha virt. eigenvalues -- 0.21451 0.21920 0.22091 0.22155 0.22527 Alpha virt. eigenvalues -- 0.22771 0.23003 0.23259 0.23887 0.24023 Alpha virt. eigenvalues -- 0.24129 0.24446 0.24542 0.24776 0.24892 Alpha virt. eigenvalues -- 0.25437 0.25839 0.25987 0.26148 0.26359 Alpha virt. eigenvalues -- 0.26765 0.27222 0.27451 0.27623 0.27723 Alpha virt. eigenvalues -- 0.27926 0.28403 0.28519 0.28884 0.29368 Alpha virt. eigenvalues -- 0.29656 0.29820 0.30017 0.30072 0.30365 Alpha virt. eigenvalues -- 0.30878 0.31179 0.31412 0.31693 0.31961 Alpha virt. eigenvalues -- 0.32220 0.32517 0.32824 0.33098 0.33308 Alpha virt. eigenvalues -- 0.33605 0.33645 0.33970 0.34351 0.34615 Alpha virt. eigenvalues -- 0.34820 0.35130 0.35525 0.35631 0.35771 Alpha virt. eigenvalues -- 0.36112 0.36266 0.36666 0.36885 0.37151 Alpha virt. eigenvalues -- 0.37343 0.37679 0.37775 0.37875 0.38185 Alpha virt. eigenvalues -- 0.38502 0.38633 0.38838 0.39156 0.39282 Alpha virt. eigenvalues -- 0.39525 0.39976 0.40114 0.40180 0.40420 Alpha virt. eigenvalues -- 0.40882 0.41041 0.41224 0.41512 0.41682 Alpha virt. eigenvalues -- 0.41785 0.41883 0.42157 0.42264 0.42666 Alpha virt. eigenvalues -- 0.42739 0.42939 0.43071 0.43202 0.43597 Alpha virt. eigenvalues -- 0.43633 0.43836 0.44052 0.44204 0.44394 Alpha virt. eigenvalues -- 0.44597 0.44739 0.45045 0.45088 0.45258 Alpha virt. eigenvalues -- 0.45360 0.45420 0.45804 0.45856 0.45999 Alpha virt. eigenvalues -- 0.46123 0.46414 0.46709 0.46885 0.47207 Alpha virt. eigenvalues -- 0.47431 0.47511 0.47977 0.48251 0.48461 Alpha virt. eigenvalues -- 0.48961 0.49110 0.49399 0.49694 0.49733 Alpha virt. eigenvalues -- 0.50031 0.50264 0.50470 0.50688 0.50942 Alpha virt. eigenvalues -- 0.51144 0.51470 0.51561 0.51708 0.51921 Alpha virt. eigenvalues -- 0.52415 0.52654 0.52984 0.53348 0.53499 Alpha virt. eigenvalues -- 0.53645 0.53776 0.54222 0.54635 0.55021 Alpha virt. eigenvalues -- 0.55264 0.55630 0.55708 0.56262 0.56310 Alpha virt. eigenvalues -- 0.56592 0.56895 0.57363 0.57518 0.58025 Alpha virt. eigenvalues -- 0.58566 0.58817 0.59190 0.59376 0.59641 Alpha virt. eigenvalues -- 0.59839 0.60106 0.60248 0.60863 0.61038 Alpha virt. eigenvalues -- 0.61204 0.61754 0.62276 0.62408 0.62962 Alpha virt. eigenvalues -- 0.63004 0.63293 0.63420 0.63766 0.64206 Alpha virt. eigenvalues -- 0.64425 0.64888 0.65559 0.65641 0.66259 Alpha virt. eigenvalues -- 0.66557 0.66846 0.67229 0.67421 0.67633 Alpha virt. eigenvalues -- 0.67898 0.68338 0.68810 0.69152 0.69185 Alpha virt. eigenvalues -- 0.69356 0.69587 0.70019 0.70229 0.70670 Alpha virt. eigenvalues -- 0.70999 0.71376 0.71676 0.72130 0.72199 Alpha virt. eigenvalues -- 0.72437 0.72817 0.73441 0.73730 0.74126 Alpha virt. eigenvalues -- 0.74184 0.74513 0.74585 0.75061 0.75539 Alpha virt. eigenvalues -- 0.75893 0.76040 0.76232 0.76605 0.76865 Alpha virt. eigenvalues -- 0.77146 0.77502 0.77791 0.78194 0.78627 Alpha virt. eigenvalues -- 0.78875 0.79269 0.79491 0.79898 0.80267 Alpha virt. eigenvalues -- 0.80413 0.80912 0.81179 0.81731 0.82001 Alpha virt. eigenvalues -- 0.82317 0.82529 0.82915 0.83157 0.83337 Alpha virt. eigenvalues -- 0.83751 0.83976 0.84263 0.84595 0.84683 Alpha virt. eigenvalues -- 0.85336 0.85668 0.86014 0.86374 0.86389 Alpha virt. eigenvalues -- 0.86855 0.87201 0.87546 0.87994 0.88534 Alpha virt. eigenvalues -- 0.88844 0.89193 0.89954 0.90234 0.90757 Alpha virt. eigenvalues -- 0.91369 0.91746 0.91911 0.92285 0.93012 Alpha virt. eigenvalues -- 0.93057 0.93631 0.94093 0.94592 0.94923 Alpha virt. eigenvalues -- 0.95328 0.95859 0.96144 0.96305 0.96890 Alpha virt. eigenvalues -- 0.97092 0.97596 0.97702 0.97963 0.98216 Alpha virt. eigenvalues -- 0.98608 0.98987 0.99221 0.99703 0.99984 Alpha virt. eigenvalues -- 1.00466 1.00589 1.00833 1.00876 1.01117 Alpha virt. eigenvalues -- 1.01448 1.01582 1.01895 1.02471 1.02729 Alpha virt. eigenvalues -- 1.03003 1.03271 1.03302 1.03675 1.04341 Alpha virt. eigenvalues -- 1.04445 1.04515 1.04986 1.05218 1.05661 Alpha virt. eigenvalues -- 1.06070 1.06291 1.06573 1.06694 1.07360 Alpha virt. eigenvalues -- 1.07518 1.07635 1.07821 1.08091 1.08713 Alpha virt. eigenvalues -- 1.09198 1.09551 1.10041 1.10109 1.10509 Alpha virt. eigenvalues -- 1.11122 1.11277 1.11804 1.12134 1.12471 Alpha virt. eigenvalues -- 1.13050 1.13228 1.13550 1.13837 1.14077 Alpha virt. eigenvalues -- 1.14575 1.15094 1.15280 1.15545 1.15870 Alpha virt. eigenvalues -- 1.16193 1.16468 1.17054 1.17380 1.17592 Alpha virt. eigenvalues -- 1.17754 1.18398 1.18555 1.19085 1.19321 Alpha virt. eigenvalues -- 1.19535 1.19775 1.20078 1.20583 1.20719 Alpha virt. eigenvalues -- 1.21137 1.21355 1.21608 1.21943 1.22037 Alpha virt. eigenvalues -- 1.22613 1.22962 1.23118 1.23658 1.23880 Alpha virt. eigenvalues -- 1.24177 1.24523 1.24816 1.25179 1.25841 Alpha virt. eigenvalues -- 1.26128 1.26404 1.26655 1.27179 1.27322 Alpha virt. eigenvalues -- 1.27711 1.27979 1.28594 1.28974 1.29748 Alpha virt. eigenvalues -- 1.30332 1.30579 1.30849 1.31095 1.31429 Alpha virt. eigenvalues -- 1.31653 1.32510 1.32692 1.33013 1.33706 Alpha virt. eigenvalues -- 1.34087 1.34577 1.34809 1.34866 1.35503 Alpha virt. eigenvalues -- 1.35676 1.36205 1.36519 1.36766 1.37039 Alpha virt. eigenvalues -- 1.37319 1.37721 1.38286 1.38601 1.39014 Alpha virt. eigenvalues -- 1.39342 1.39778 1.39801 1.40227 1.40330 Alpha virt. eigenvalues -- 1.40923 1.41096 1.41386 1.41883 1.42242 Alpha virt. eigenvalues -- 1.42459 1.42712 1.43130 1.43318 1.43631 Alpha virt. eigenvalues -- 1.43713 1.44163 1.44449 1.44597 1.45283 Alpha virt. eigenvalues -- 1.45496 1.45690 1.46169 1.46318 1.46454 Alpha virt. eigenvalues -- 1.46943 1.47394 1.47624 1.47934 1.48317 Alpha virt. eigenvalues -- 1.48548 1.48852 1.49353 1.49780 1.50176 Alpha virt. eigenvalues -- 1.50436 1.51089 1.51296 1.51611 1.52264 Alpha virt. eigenvalues -- 1.52486 1.52875 1.53075 1.53666 1.53813 Alpha virt. eigenvalues -- 1.54149 1.54165 1.54394 1.54791 1.55544 Alpha virt. eigenvalues -- 1.55897 1.56283 1.56335 1.56715 1.57229 Alpha virt. eigenvalues -- 1.57370 1.57576 1.57739 1.58206 1.58365 Alpha virt. eigenvalues -- 1.58477 1.59032 1.59180 1.59571 1.59980 Alpha virt. eigenvalues -- 1.60229 1.60249 1.60817 1.60874 1.61029 Alpha virt. eigenvalues -- 1.61068 1.61385 1.61641 1.62146 1.62487 Alpha virt. eigenvalues -- 1.62685 1.62795 1.63080 1.63212 1.63622 Alpha virt. eigenvalues -- 1.63752 1.64118 1.64285 1.64828 1.65129 Alpha virt. eigenvalues -- 1.65491 1.65514 1.65951 1.66064 1.66682 Alpha virt. eigenvalues -- 1.66945 1.67422 1.67513 1.67706 1.68130 Alpha virt. eigenvalues -- 1.68399 1.68646 1.68808 1.68991 1.69208 Alpha virt. eigenvalues -- 1.69504 1.69637 1.69931 1.70484 1.70787 Alpha virt. eigenvalues -- 1.71130 1.71241 1.71755 1.71916 1.72136 Alpha virt. eigenvalues -- 1.72444 1.72801 1.73134 1.73277 1.73565 Alpha virt. eigenvalues -- 1.74124 1.74286 1.74781 1.74996 1.75124 Alpha virt. eigenvalues -- 1.75825 1.76179 1.76466 1.76994 1.77278 Alpha virt. eigenvalues -- 1.77376 1.77775 1.77842 1.78121 1.78762 Alpha virt. eigenvalues -- 1.79125 1.79340 1.79475 1.80029 1.80744 Alpha virt. eigenvalues -- 1.80860 1.81292 1.81416 1.81810 1.82239 Alpha virt. eigenvalues -- 1.82407 1.82559 1.83003 1.83514 1.83863 Alpha virt. eigenvalues -- 1.84019 1.84131 1.84479 1.84961 1.85222 Alpha virt. eigenvalues -- 1.85778 1.85836 1.86157 1.86936 1.87285 Alpha virt. eigenvalues -- 1.87384 1.87873 1.88224 1.88692 1.88923 Alpha virt. eigenvalues -- 1.89474 1.89716 1.89980 1.90156 1.90725 Alpha virt. eigenvalues -- 1.90886 1.91241 1.91510 1.92060 1.92618 Alpha virt. eigenvalues -- 1.93112 1.93192 1.93860 1.94394 1.94838 Alpha virt. eigenvalues -- 1.95025 1.95400 1.96558 1.96926 1.97544 Alpha virt. eigenvalues -- 1.97705 1.97844 1.98684 1.99101 1.99649 Alpha virt. eigenvalues -- 1.99807 2.00087 2.00442 2.01227 2.01573 Alpha virt. eigenvalues -- 2.01811 2.01954 2.02351 2.03065 2.03369 Alpha virt. eigenvalues -- 2.03806 2.04482 2.05274 2.05829 2.06103 Alpha virt. eigenvalues -- 2.06522 2.06616 2.06757 2.07469 2.07888 Alpha virt. eigenvalues -- 2.08276 2.09169 2.09548 2.09887 2.09977 Alpha virt. eigenvalues -- 2.10574 2.11475 2.11850 2.12258 2.12613 Alpha virt. eigenvalues -- 2.12799 2.13373 2.13609 2.14246 2.14858 Alpha virt. eigenvalues -- 2.15513 2.15635 2.15821 2.16579 2.17114 Alpha virt. eigenvalues -- 2.17711 2.18310 2.18576 2.18789 2.19498 Alpha virt. eigenvalues -- 2.20042 2.20833 2.21663 2.22174 2.22524 Alpha virt. eigenvalues -- 2.22906 2.23124 2.23432 2.23904 2.24546 Alpha virt. eigenvalues -- 2.25382 2.25668 2.25865 2.26180 2.26745 Alpha virt. eigenvalues -- 2.26903 2.27667 2.28130 2.28500 2.28968 Alpha virt. eigenvalues -- 2.29414 2.30075 2.30511 2.30682 2.31281 Alpha virt. eigenvalues -- 2.32234 2.32874 2.33335 2.33540 2.33768 Alpha virt. eigenvalues -- 2.34444 2.35261 2.35850 2.36335 2.36777 Alpha virt. eigenvalues -- 2.36926 2.37395 2.38413 2.38550 2.39006 Alpha virt. eigenvalues -- 2.39779 2.40308 2.41469 2.42206 2.42506 Alpha virt. eigenvalues -- 2.43306 2.43888 2.44502 2.44633 2.45301 Alpha virt. eigenvalues -- 2.46533 2.47575 2.47745 2.48141 2.49369 Alpha virt. eigenvalues -- 2.49713 2.50029 2.50579 2.51056 2.51710 Alpha virt. eigenvalues -- 2.52431 2.52686 2.53285 2.54181 2.54296 Alpha virt. eigenvalues -- 2.54642 2.55144 2.56353 2.56572 2.57330 Alpha virt. eigenvalues -- 2.58038 2.58472 2.58841 2.59308 2.59835 Alpha virt. eigenvalues -- 2.60052 2.61307 2.61608 2.62092 2.62986 Alpha virt. eigenvalues -- 2.63378 2.63583 2.63807 2.64529 2.65102 Alpha virt. eigenvalues -- 2.66308 2.66400 2.66990 2.67236 2.67618 Alpha virt. eigenvalues -- 2.68096 2.68396 2.68801 2.69383 2.69808 Alpha virt. eigenvalues -- 2.70495 2.71031 2.71698 2.72024 2.72136 Alpha virt. eigenvalues -- 2.72961 2.73593 2.74353 2.74899 2.75017 Alpha virt. eigenvalues -- 2.75981 2.76255 2.77261 2.77320 2.77572 Alpha virt. eigenvalues -- 2.77966 2.78185 2.78702 2.79086 2.79306 Alpha virt. eigenvalues -- 2.79960 2.80457 2.80735 2.81341 2.81964 Alpha virt. eigenvalues -- 2.82139 2.82786 2.83363 2.83786 2.84598 Alpha virt. eigenvalues -- 2.84638 2.85048 2.85625 2.86214 2.86748 Alpha virt. eigenvalues -- 2.86858 2.87666 2.87937 2.88040 2.88972 Alpha virt. eigenvalues -- 2.89137 2.89532 2.90160 2.90659 2.90955 Alpha virt. eigenvalues -- 2.91367 2.91760 2.92077 2.92300 2.92738 Alpha virt. eigenvalues -- 2.93139 2.93958 2.94021 2.94180 2.94377 Alpha virt. eigenvalues -- 2.94935 2.95310 2.95404 2.96390 2.96721 Alpha virt. eigenvalues -- 2.97194 2.97730 2.97901 2.98152 2.98491 Alpha virt. eigenvalues -- 2.98920 2.99318 2.99637 2.99920 2.99998 Alpha virt. eigenvalues -- 3.00458 3.00627 3.01317 3.01632 3.02057 Alpha virt. eigenvalues -- 3.02364 3.02752 3.03513 3.04081 3.04334 Alpha virt. eigenvalues -- 3.05052 3.05142 3.05879 3.06209 3.06607 Alpha virt. eigenvalues -- 3.07115 3.07556 3.08241 3.08555 3.08751 Alpha virt. eigenvalues -- 3.09075 3.09455 3.09840 3.10394 3.10828 Alpha virt. eigenvalues -- 3.11358 3.11714 3.12333 3.12561 3.12902 Alpha virt. eigenvalues -- 3.13168 3.13230 3.14234 3.14449 3.15029 Alpha virt. eigenvalues -- 3.15460 3.15798 3.16151 3.16585 3.17155 Alpha virt. eigenvalues -- 3.17623 3.17963 3.18414 3.18590 3.18822 Alpha virt. eigenvalues -- 3.19643 3.19911 3.20134 3.20401 3.20709 Alpha virt. eigenvalues -- 3.20848 3.21424 3.21638 3.22097 3.22522 Alpha virt. eigenvalues -- 3.22695 3.23011 3.23460 3.23981 3.24282 Alpha virt. eigenvalues -- 3.24580 3.24683 3.24828 3.25667 3.25939 Alpha virt. eigenvalues -- 3.26253 3.26359 3.26718 3.26978 3.27369 Alpha virt. eigenvalues -- 3.28022 3.28232 3.28518 3.28807 3.29075 Alpha virt. eigenvalues -- 3.29262 3.29629 3.29963 3.30506 3.30890 Alpha virt. eigenvalues -- 3.31222 3.31395 3.31823 3.32147 3.32385 Alpha virt. eigenvalues -- 3.32969 3.33112 3.33580 3.34318 3.34521 Alpha virt. eigenvalues -- 3.34557 3.35098 3.35554 3.35655 3.36393 Alpha virt. eigenvalues -- 3.36536 3.36953 3.37104 3.37895 3.38371 Alpha virt. eigenvalues -- 3.38671 3.38902 3.39080 3.39626 3.39809 Alpha virt. eigenvalues -- 3.39979 3.40215 3.40676 3.40692 3.40875 Alpha virt. eigenvalues -- 3.41542 3.41701 3.42047 3.42478 3.43184 Alpha virt. eigenvalues -- 3.43304 3.43714 3.44226 3.44572 3.45068 Alpha virt. eigenvalues -- 3.45185 3.45347 3.45681 3.46057 3.46617 Alpha virt. eigenvalues -- 3.46684 3.47132 3.47976 3.48327 3.48563 Alpha virt. eigenvalues -- 3.48972 3.49237 3.49669 3.49811 3.50446 Alpha virt. eigenvalues -- 3.51106 3.51298 3.51463 3.51688 3.52348 Alpha virt. eigenvalues -- 3.52787 3.52946 3.53397 3.53590 3.53700 Alpha virt. eigenvalues -- 3.54811 3.54937 3.55190 3.55493 3.55877 Alpha virt. eigenvalues -- 3.56341 3.56558 3.57393 3.57442 3.57830 Alpha virt. eigenvalues -- 3.57855 3.58233 3.59033 3.59223 3.59586 Alpha virt. eigenvalues -- 3.59922 3.60448 3.60763 3.60892 3.61215 Alpha virt. eigenvalues -- 3.61508 3.61740 3.62252 3.62677 3.62945 Alpha virt. eigenvalues -- 3.63029 3.63500 3.63778 3.64311 3.64596 Alpha virt. eigenvalues -- 3.64988 3.65328 3.65800 3.66383 3.66634 Alpha virt. eigenvalues -- 3.66920 3.67682 3.67752 3.68345 3.68588 Alpha virt. eigenvalues -- 3.68852 3.69561 3.69958 3.70028 3.70287 Alpha virt. eigenvalues -- 3.70688 3.71082 3.71317 3.71634 3.72034 Alpha virt. eigenvalues -- 3.72478 3.73023 3.73154 3.73876 3.74212 Alpha virt. eigenvalues -- 3.74782 3.75129 3.75416 3.75900 3.76308 Alpha virt. eigenvalues -- 3.76789 3.77009 3.77485 3.78119 3.78634 Alpha virt. eigenvalues -- 3.78765 3.79328 3.79424 3.80107 3.80288 Alpha virt. eigenvalues -- 3.80698 3.80795 3.81115 3.81998 3.82471 Alpha virt. eigenvalues -- 3.82505 3.83444 3.84245 3.84718 3.84989 Alpha virt. eigenvalues -- 3.85882 3.86384 3.86422 3.87156 3.87292 Alpha virt. eigenvalues -- 3.87588 3.87955 3.88704 3.89118 3.89460 Alpha virt. eigenvalues -- 3.89768 3.90166 3.90533 3.91489 3.91611 Alpha virt. eigenvalues -- 3.92175 3.92342 3.93111 3.93306 3.93817 Alpha virt. eigenvalues -- 3.94827 3.95046 3.95549 3.95779 3.96109 Alpha virt. eigenvalues -- 3.96177 3.96675 3.97028 3.97678 3.98039 Alpha virt. eigenvalues -- 3.98331 3.98868 3.98977 3.99305 3.99511 Alpha virt. eigenvalues -- 3.99971 4.00142 4.00669 4.00827 4.01114 Alpha virt. eigenvalues -- 4.01547 4.01968 4.02294 4.03009 4.03214 Alpha virt. eigenvalues -- 4.03355 4.04072 4.04671 4.04847 4.05396 Alpha virt. eigenvalues -- 4.05977 4.06181 4.06299 4.06757 4.07089 Alpha virt. eigenvalues -- 4.07299 4.07903 4.08247 4.08708 4.08935 Alpha virt. eigenvalues -- 4.09415 4.09768 4.10041 4.10500 4.10911 Alpha virt. eigenvalues -- 4.11480 4.11694 4.12131 4.12599 4.13077 Alpha virt. eigenvalues -- 4.14297 4.15427 4.15554 4.15738 4.16513 Alpha virt. eigenvalues -- 4.17309 4.17484 4.18240 4.19033 4.19365 Alpha virt. eigenvalues -- 4.19671 4.20466 4.21101 4.21672 4.22033 Alpha virt. eigenvalues -- 4.22865 4.23585 4.24178 4.24345 4.24928 Alpha virt. eigenvalues -- 4.24953 4.25150 4.26181 4.26752 4.27265 Alpha virt. eigenvalues -- 4.27397 4.28106 4.28356 4.28972 4.29534 Alpha virt. eigenvalues -- 4.29822 4.30309 4.30529 4.30678 4.31682 Alpha virt. eigenvalues -- 4.31815 4.32366 4.32723 4.33107 4.33666 Alpha virt. eigenvalues -- 4.34113 4.35025 4.35248 4.35673 4.36386 Alpha virt. eigenvalues -- 4.36588 4.37097 4.37495 4.38091 4.38148 Alpha virt. eigenvalues -- 4.39056 4.39458 4.39854 4.40016 4.40808 Alpha virt. eigenvalues -- 4.41364 4.41825 4.42174 4.42696 4.43186 Alpha virt. eigenvalues -- 4.43995 4.44199 4.44463 4.45093 4.45647 Alpha virt. eigenvalues -- 4.46023 4.46631 4.47030 4.47389 4.47638 Alpha virt. eigenvalues -- 4.48307 4.49124 4.49587 4.49666 4.50181 Alpha virt. eigenvalues -- 4.50561 4.50919 4.51378 4.51836 4.52858 Alpha virt. eigenvalues -- 4.53374 4.53510 4.53825 4.54044 4.54287 Alpha virt. eigenvalues -- 4.54453 4.54596 4.54827 4.55324 4.55919 Alpha virt. eigenvalues -- 4.56143 4.56526 4.56715 4.57473 4.57829 Alpha virt. eigenvalues -- 4.57976 4.58450 4.58845 4.59421 4.59479 Alpha virt. eigenvalues -- 4.59615 4.59938 4.60375 4.60480 4.61014 Alpha virt. eigenvalues -- 4.61427 4.61707 4.61811 4.62235 4.62452 Alpha virt. eigenvalues -- 4.62997 4.63301 4.63787 4.64284 4.64779 Alpha virt. eigenvalues -- 4.65198 4.65392 4.65785 4.66549 4.66642 Alpha virt. eigenvalues -- 4.66989 4.67656 4.67835 4.68432 4.69165 Alpha virt. eigenvalues -- 4.69444 4.69630 4.70704 4.71345 4.71527 Alpha virt. eigenvalues -- 4.71631 4.72045 4.72920 4.73657 4.74177 Alpha virt. eigenvalues -- 4.74381 4.74942 4.75213 4.76718 4.77147 Alpha virt. eigenvalues -- 4.78024 4.78476 4.78655 4.79153 4.79472 Alpha virt. eigenvalues -- 4.79934 4.80855 4.81318 4.81764 4.82101 Alpha virt. eigenvalues -- 4.82876 4.83274 4.84305 4.84892 4.85381 Alpha virt. eigenvalues -- 4.86079 4.86597 4.87082 4.87774 4.87905 Alpha virt. eigenvalues -- 4.88416 4.88624 4.89194 4.90017 4.90451 Alpha virt. eigenvalues -- 4.91199 4.91698 4.93163 4.93788 4.94429 Alpha virt. eigenvalues -- 4.95355 4.95929 4.96697 4.96887 4.97055 Alpha virt. eigenvalues -- 4.97875 4.98498 4.99027 5.00268 5.00628 Alpha virt. eigenvalues -- 5.00984 5.01791 5.01993 5.02111 5.02273 Alpha virt. eigenvalues -- 5.02791 5.03719 5.03829 5.04187 5.04739 Alpha virt. eigenvalues -- 5.05153 5.05247 5.05887 5.06152 5.06698 Alpha virt. eigenvalues -- 5.07099 5.07930 5.08639 5.09137 5.09669 Alpha virt. eigenvalues -- 5.09928 5.10445 5.10917 5.11508 5.11762 Alpha virt. eigenvalues -- 5.12133 5.12183 5.12222 5.12495 5.12859 Alpha virt. eigenvalues -- 5.13207 5.13247 5.13441 5.14059 5.14510 Alpha virt. eigenvalues -- 5.14797 5.15071 5.15586 5.16005 5.16433 Alpha virt. eigenvalues -- 5.17021 5.17153 5.17592 5.17935 5.18173 Alpha virt. eigenvalues -- 5.18783 5.19621 5.19819 5.20257 5.20900 Alpha virt. eigenvalues -- 5.21527 5.21781 5.21834 5.22485 5.22927 Alpha virt. eigenvalues -- 5.23174 5.23768 5.24693 5.25605 5.26640 Alpha virt. eigenvalues -- 5.27285 5.27519 5.28072 5.29169 5.30350 Alpha virt. eigenvalues -- 5.30854 5.31675 5.31718 5.32223 5.32663 Alpha virt. eigenvalues -- 5.33414 5.33506 5.34398 5.35274 5.35492 Alpha virt. eigenvalues -- 5.36370 5.37196 5.37859 5.37997 5.38480 Alpha virt. eigenvalues -- 5.40096 5.40879 5.41677 5.43435 5.44477 Alpha virt. eigenvalues -- 5.45506 5.45864 5.46903 5.47106 5.48376 Alpha virt. eigenvalues -- 5.49563 5.50294 5.51142 5.51437 5.52120 Alpha virt. eigenvalues -- 5.52410 5.52988 5.54273 5.54867 5.55671 Alpha virt. eigenvalues -- 5.56081 5.56320 5.56615 5.57116 5.57511 Alpha virt. eigenvalues -- 5.57807 5.58353 5.59272 5.60353 5.60802 Alpha virt. eigenvalues -- 5.61406 5.61821 5.62522 5.63578 5.64270 Alpha virt. eigenvalues -- 5.64766 5.65127 5.65579 5.65745 5.66147 Alpha virt. eigenvalues -- 5.66486 5.67057 5.67077 5.67465 5.67549 Alpha virt. eigenvalues -- 5.67821 5.68939 5.69195 5.69641 5.69783 Alpha virt. eigenvalues -- 5.70323 5.70908 5.71126 5.71848 5.72333 Alpha virt. eigenvalues -- 5.72608 5.72765 5.73224 5.73714 5.74144 Alpha virt. eigenvalues -- 5.74344 5.74713 5.74962 5.75266 5.75316 Alpha virt. eigenvalues -- 5.75739 5.75837 5.76410 5.76480 5.77146 Alpha virt. eigenvalues -- 5.77450 5.77949 5.78118 5.78330 5.78584 Alpha virt. eigenvalues -- 5.78934 5.79368 5.79689 5.80561 5.80936 Alpha virt. eigenvalues -- 5.81693 5.81801 5.82119 5.82311 5.82678 Alpha virt. eigenvalues -- 5.83499 5.84068 5.84911 5.85372 5.86336 Alpha virt. eigenvalues -- 5.86991 5.87319 5.88017 5.88627 5.89013 Alpha virt. eigenvalues -- 5.90829 5.91317 5.92281 5.92725 5.92882 Alpha virt. eigenvalues -- 5.93230 5.93953 5.94616 5.95167 5.95539 Alpha virt. eigenvalues -- 5.96435 5.96989 5.98113 5.98735 5.98839 Alpha virt. eigenvalues -- 5.99155 6.00449 6.01198 6.01324 6.01888 Alpha virt. eigenvalues -- 6.02749 6.04517 6.05570 6.05870 6.06522 Alpha virt. eigenvalues -- 6.07049 6.07624 6.07763 6.07860 6.08605 Alpha virt. eigenvalues -- 6.09332 6.09616 6.10236 6.10568 6.11177 Alpha virt. eigenvalues -- 6.11737 6.12048 6.12389 6.12635 6.12947 Alpha virt. eigenvalues -- 6.13385 6.14094 6.15353 6.15793 6.17144 Alpha virt. eigenvalues -- 6.18050 6.19397 6.19889 6.20140 6.21409 Alpha virt. eigenvalues -- 6.22597 6.22856 6.24340 6.25255 6.25577 Alpha virt. eigenvalues -- 6.28816 6.29865 6.30677 6.32510 6.33985 Alpha virt. eigenvalues -- 6.34978 6.37783 6.38805 6.39482 6.39709 Alpha virt. eigenvalues -- 6.42407 6.45140 6.45525 6.49682 6.53651 Alpha virt. eigenvalues -- 6.55910 6.57081 6.58238 6.60496 6.62255 Alpha virt. eigenvalues -- 6.64760 6.73679 6.93408 6.94420 6.95784 Alpha virt. eigenvalues -- 6.96553 6.97463 6.99773 7.00824 7.01579 Alpha virt. eigenvalues -- 7.02005 7.03457 7.04153 7.05266 7.06265 Alpha virt. eigenvalues -- 7.06476 7.08028 7.09915 7.11768 7.12853 Alpha virt. eigenvalues -- 7.14266 7.15216 7.17141 7.18265 7.19000 Alpha virt. eigenvalues -- 7.20853 7.23085 7.24216 7.26474 7.28861 Alpha virt. eigenvalues -- 7.31023 9.18223 9.23008 9.24507 9.29570 Alpha virt. eigenvalues -- 9.34294 9.38275 9.48188 9.54876 9.56261 Alpha virt. eigenvalues -- 9.61884 9.65214 9.69739 9.72091 9.80553 Alpha virt. eigenvalues -- 9.80765 11.92342 11.93794 11.93850 11.94275 Alpha virt. eigenvalues -- 11.95233 11.96068 11.96114 11.97005 11.99006 Alpha virt. eigenvalues -- 12.19075 12.22454 12.23557 12.29567 12.32900 Alpha virt. eigenvalues -- 12.51168 12.55640 16.17454 19.17689 19.22715 Alpha virt. eigenvalues -- 19.31862 19.77748 19.86311 23.08378 23.14923 Alpha virt. eigenvalues -- 23.17252 23.18975 23.22695 23.26421 23.33718 Alpha virt. eigenvalues -- 23.38513 23.40462 23.45197 23.49594 23.53379 Alpha virt. eigenvalues -- 23.56320 23.84523 23.85145 23.85231 23.88398 Alpha virt. eigenvalues -- 23.89255 23.90545 23.91856 23.94125 23.95856 Alpha virt. eigenvalues -- 23.98421 24.05878 24.06604 24.09292 24.20006 Alpha virt. eigenvalues -- 33.23566 33.26731 33.34963 33.52209 33.53390 Alpha virt. eigenvalues -- 33.55396 Condensed to atoms (all electrons): Mulliken charges: 1 1 Ni 0.704520 2 S -0.451233 3 S -0.120679 4 S -0.109566 5 S -0.482215 6 N 0.081901 7 N 0.265231 8 N 0.058899 9 N 0.231957 10 N 0.116710 11 N 0.164907 12 B -0.518059 13 C -0.407823 14 C -0.155606 15 H 0.132527 16 C 0.007782 17 H 0.147064 18 C 0.229252 19 C -0.159965 20 H 0.105028 21 H -0.015801 22 H 0.078093 23 C -0.314564 24 H 0.099677 25 H 0.101148 26 H 0.059262 27 C -0.363428 28 H 0.099208 29 H 0.106947 30 H 0.097825 31 C -0.197450 32 C -0.134117 33 H 0.168954 34 C -0.008790 35 H 0.146357 36 C 0.185212 37 C -0.055211 38 H 0.102348 39 H -0.002104 40 H -0.020024 41 C -0.332418 42 H 0.104252 43 H 0.054638 44 H 0.102047 45 C -0.353345 46 H 0.095168 47 H 0.098179 48 H 0.109697 49 C 0.129010 50 H 0.132508 51 C -0.021101 52 H 0.174222 53 C -0.028095 54 H 0.144506 55 C 0.119471 56 C -0.172582 57 H 0.110195 58 H -0.018194 59 H 0.111442 60 C -0.334368 61 H 0.101005 62 H 0.110320 63 H 0.102939 64 C -0.271373 65 H 0.108944 66 H 0.111794 67 H 0.008295 68 C 0.071182 69 C -0.252204 70 H 0.134750 71 C -0.216142 72 H 0.136204 73 C -0.121135 74 H 0.131965 75 C -0.238353 76 H 0.139293 77 C -0.153678 78 H 0.085140 79 S -0.188353 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.704520 2 S -0.451233 3 S -0.120679 4 S -0.109566 5 S -0.482215 6 N 0.081901 7 N 0.265231 8 N 0.058899 9 N 0.231957 10 N 0.116710 11 N 0.164907 12 B -0.518059 13 C -0.407823 14 C -0.023079 16 C 0.154846 18 C 0.229252 19 C 0.007355 23 C -0.054476 27 C -0.059447 31 C -0.197450 32 C 0.034837 34 C 0.137567 36 C 0.185212 37 C 0.025008 41 C -0.071481 45 C -0.050301 49 C 0.261518 51 C 0.153121 53 C 0.116411 55 C 0.119471 56 C 0.030860 60 C -0.020103 64 C -0.042341 68 C 0.071182 69 C -0.117454 71 C -0.079938 73 C 0.010830 75 C -0.099060 77 C -0.068538 79 S -0.188353 APT charges: 1 1 Ni -0.026344 2 S -0.324537 3 S -0.157899 4 S -0.051849 5 S -0.400037 6 N -0.961733 7 N -0.677724 8 N -0.970991 9 N -0.700453 10 N -0.791719 11 N -0.524946 12 B 1.948249 13 C 0.736525 14 C 0.010503 15 H 0.094531 16 C -0.093852 17 H 0.104360 18 C 0.634095 19 C 0.021145 20 H -0.045570 21 H 0.022725 22 H -0.035332 23 C 0.026809 24 H -0.044043 25 H -0.041757 26 H 0.020036 27 C 0.063177 28 H -0.032577 29 H -0.033546 30 H -0.036841 31 C 0.825313 32 C 0.011161 33 H 0.095532 34 C -0.071324 35 H 0.099928 36 C 0.613497 37 C 0.024534 38 H -0.046544 39 H -0.007989 40 H 0.014041 41 C 0.034138 42 H -0.039462 43 H 0.014456 44 H -0.042299 45 C 0.071285 46 H -0.032555 47 H -0.035871 48 H -0.035316 49 C 0.335088 50 H 0.182912 51 C 0.053396 52 H 0.130477 53 C -0.004921 54 H 0.135140 55 C 0.634817 56 C 0.036171 57 H -0.008871 58 H 0.008181 59 H -0.032073 60 C 0.058482 61 H -0.022788 62 H -0.030208 63 H -0.026614 64 C 0.024501 65 H -0.029064 66 H -0.029378 67 H 0.012656 68 C -0.396276 69 C -0.007110 70 H 0.010694 71 C -0.030020 72 H 0.007930 73 C -0.039199 74 H 0.015265 75 C -0.032792 76 H 0.007283 77 C -0.019185 78 H 0.019691 79 S -0.187117 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Ni -0.026344 2 S -0.324537 3 S -0.157899 4 S -0.051849 5 S -0.400037 6 N -0.961733 7 N -0.677724 8 N -0.970991 9 N -0.700453 10 N -0.791719 11 N -0.524946 12 B 1.948249 13 C 0.736525 14 C 0.105035 16 C 0.010508 18 C 0.634095 19 C -0.037032 23 C -0.038955 27 C -0.039787 31 C 0.825313 32 C 0.106692 34 C 0.028605 36 C 0.613497 37 C -0.015959 41 C -0.033166 45 C -0.032456 49 C 0.517999 51 C 0.183873 53 C 0.130220 55 C 0.634817 56 C 0.003409 60 C -0.021128 64 C -0.021284 68 C -0.396276 69 C 0.003584 71 C -0.022090 73 C -0.023934 75 C -0.025509 77 C 0.000506 79 S -0.187117 Electronic spatial extent (au): = 21343.2955 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.7079 Y= 0.9158 Z= 0.2270 Tot= 11.7459 Quadrupole moment (field-independent basis, Debye-Ang): XX= -313.7482 YY= -232.3171 ZZ= -273.0613 XY= 7.8464 XZ= 0.8588 YZ= -0.2661 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7060 YY= 40.7252 ZZ= -0.0191 XY= 7.8464 XZ= 0.8588 YZ= -0.2661 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 164.1830 YYY= 116.9130 ZZZ= 17.2136 XYY= -21.0893 XXY= -26.6904 XXZ= -0.6352 XZZ= 34.1716 YZZ= -74.3146 YYZ= -4.3685 XYZ= -16.2483 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12683.2243 YYYY= -9152.0172 ZZZZ= -6722.0450 XXXY= 110.8314 XXXZ= -18.3067 YYYX= 3.9663 YYYZ= 10.2150 ZZZX= 52.5705 ZZZY= -65.3437 XXYY= -3761.7691 XXZZ= -3414.5864 YYZZ= -2569.3847 XXYZ= 22.6346 YYXZ= -23.1404 ZZXY= 18.3081 N-N= 7.399005197314D+03 E-N=-2.638833958351D+04 KE= 4.886719678953D+03 Exact polarizability: 809.508 -25.155 681.496 1.606 3.632 694.023 Approx polarizability: 1022.489 -31.360 859.948 3.386 2.259 915.152 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 242556 NPrTT= 681460 LenC2= 186933 LenP2D= 358684. LDataN: DoStor=T MaxTD1=10 Len= 848 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.7879 -6.1425 -0.0028 -0.0020 0.0034 1.2657 Low frequencies --- 19.4225 28.7173 35.6086 Diagonal vibrational polarizability: 117.6275541 122.2055455 261.4888353 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 18.2098 28.5410 35.5777 Red. masses -- 4.6907 5.8929 5.2184 Frc consts -- 0.0009 0.0028 0.0039 IR Inten -- 3.0757 0.2156 0.4224 Atom AN X Y Z X Y Z X Y Z 1 28 -0.01 -0.01 -0.02 0.00 -0.00 -0.03 -0.01 -0.03 0.01 2 16 -0.01 -0.03 -0.04 -0.06 -0.04 -0.02 0.03 0.00 0.01 3 16 -0.02 0.01 -0.05 0.01 -0.03 0.13 -0.02 0.11 -0.04 4 16 -0.00 0.02 -0.08 0.05 0.04 0.02 0.03 0.03 -0.01 5 16 -0.02 0.01 -0.04 0.08 0.07 -0.01 -0.03 -0.05 0.01 6 7 -0.00 -0.01 -0.02 -0.01 -0.02 -0.00 0.00 -0.02 -0.03 7 7 -0.01 0.02 -0.00 -0.04 -0.02 -0.02 0.04 -0.04 -0.02 8 7 -0.01 0.00 -0.03 0.01 -0.04 -0.00 -0.02 -0.03 -0.02 9 7 0.00 -0.04 0.00 0.02 -0.02 -0.03 -0.04 -0.04 0.01 10 7 -0.03 -0.00 0.00 -0.03 -0.04 -0.02 -0.03 -0.03 -0.03 11 7 0.01 0.01 0.08 0.02 -0.01 -0.03 0.01 -0.01 -0.02 12 5 -0.02 -0.00 -0.02 -0.01 -0.02 -0.00 -0.02 -0.02 -0.03 13 6 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.01 -0.03 -0.01 14 6 -0.00 0.01 -0.03 -0.02 -0.04 0.00 0.03 -0.03 -0.05 15 1 0.00 0.00 -0.04 -0.01 -0.06 0.02 0.03 -0.03 -0.06 16 6 -0.00 0.03 -0.01 -0.04 -0.04 -0.01 0.05 -0.04 -0.04 17 1 -0.00 0.04 -0.00 -0.05 -0.05 -0.01 0.08 -0.05 -0.05 18 6 -0.02 0.05 0.03 -0.06 -0.01 -0.03 0.06 -0.04 -0.00 19 6 -0.02 0.03 0.04 -0.08 0.03 -0.04 0.04 -0.04 0.02 20 1 -0.03 0.05 0.06 -0.10 0.04 -0.05 0.05 -0.05 0.03 21 1 -0.01 0.02 0.01 -0.06 0.05 -0.04 0.03 -0.04 0.03 22 1 -0.02 -0.01 0.06 -0.09 0.02 -0.04 0.03 -0.04 0.01 23 6 -0.01 0.09 0.01 -0.05 -0.00 -0.03 0.08 -0.04 0.01 24 1 -0.02 0.10 0.03 -0.07 0.00 -0.04 0.08 -0.03 0.02 25 1 -0.01 0.10 -0.00 -0.04 -0.03 -0.02 0.09 -0.04 -0.00 26 1 -0.01 0.08 -0.01 -0.04 0.01 -0.02 0.08 -0.03 0.02 27 6 -0.03 0.05 0.06 -0.09 -0.04 -0.05 0.06 -0.04 -0.01 28 1 -0.03 0.06 0.08 -0.11 -0.02 -0.05 0.07 -0.04 -0.00 29 1 -0.02 0.03 0.07 -0.10 -0.04 -0.05 0.05 -0.04 -0.02 30 1 -0.03 0.07 0.06 -0.08 -0.06 -0.04 0.08 -0.04 -0.02 31 6 -0.00 -0.02 -0.01 0.00 -0.02 -0.02 -0.02 -0.03 0.00 32 6 -0.01 -0.01 -0.02 0.03 -0.05 0.01 -0.05 -0.04 -0.03 33 1 -0.02 0.00 -0.03 0.04 -0.06 0.03 -0.05 -0.04 -0.05 34 6 -0.00 -0.03 -0.00 0.03 -0.04 -0.00 -0.06 -0.04 -0.01 35 1 0.00 -0.04 0.00 0.04 -0.04 -0.00 -0.07 -0.05 -0.01 36 6 0.02 -0.07 0.03 0.01 -0.00 -0.05 -0.05 -0.04 0.04 37 6 0.02 -0.04 0.03 0.03 -0.05 -0.04 -0.06 0.02 0.03 38 1 0.03 -0.07 0.05 0.01 -0.02 -0.06 -0.06 0.01 0.06 39 1 0.02 -0.00 0.04 0.04 -0.11 -0.07 -0.08 0.07 0.06 40 1 0.00 -0.04 -0.01 0.04 -0.06 0.03 -0.06 0.03 -0.02 41 6 0.02 -0.12 0.01 -0.00 0.05 -0.02 -0.04 -0.08 0.02 42 1 0.02 -0.14 0.03 0.01 0.05 -0.05 -0.05 -0.07 0.05 43 1 0.01 -0.12 -0.03 -0.02 0.04 0.03 -0.01 -0.06 -0.03 44 1 0.01 -0.15 0.00 -0.00 0.11 -0.02 -0.04 -0.13 0.01 45 6 0.05 -0.07 0.08 -0.00 0.01 -0.12 -0.06 -0.06 0.11 46 1 0.06 -0.09 0.09 -0.01 0.02 -0.11 -0.06 -0.05 0.10 47 1 0.06 -0.09 0.09 -0.04 0.04 -0.15 -0.03 -0.09 0.13 48 1 0.04 -0.03 0.10 0.04 -0.02 -0.16 -0.09 -0.03 0.14 49 6 0.01 -0.01 0.04 0.03 0.00 -0.02 -0.02 -0.03 -0.03 50 1 0.04 -0.03 0.04 0.07 0.04 0.00 -0.04 -0.03 -0.04 51 6 -0.06 0.02 0.02 -0.07 -0.08 -0.04 0.00 -0.01 -0.02 52 1 -0.09 0.03 -0.01 -0.11 -0.11 -0.05 0.01 -0.01 -0.02 53 6 -0.03 0.03 0.06 -0.04 -0.06 -0.05 0.02 -0.00 -0.02 54 1 -0.04 0.05 0.09 -0.05 -0.07 -0.06 0.05 0.01 -0.01 55 6 0.07 0.02 0.14 0.08 0.03 -0.03 0.01 -0.01 -0.03 56 6 0.10 -0.01 0.14 0.14 0.09 -0.00 -0.01 -0.02 -0.03 57 1 0.14 -0.00 0.19 0.19 0.12 0.00 -0.01 -0.02 -0.03 58 1 0.06 0.00 0.12 0.11 0.11 0.05 -0.02 -0.01 -0.04 59 1 0.11 -0.07 0.12 0.17 0.07 -0.04 -0.01 -0.03 -0.02 60 6 0.13 -0.01 0.17 0.12 0.01 -0.10 0.03 -0.02 -0.00 61 1 0.18 0.00 0.22 0.17 0.04 -0.09 0.03 -0.01 -0.00 62 1 0.15 -0.07 0.13 0.15 -0.01 -0.15 0.02 -0.03 0.01 63 1 0.11 0.02 0.17 0.07 -0.03 -0.12 0.04 -0.01 0.00 64 6 0.05 0.11 0.19 0.05 0.05 0.04 0.02 0.01 -0.04 65 1 0.11 0.15 0.22 0.10 0.10 0.03 0.02 0.01 -0.04 66 1 0.03 0.11 0.18 0.00 -0.01 0.01 0.04 0.03 -0.03 67 1 -0.01 0.15 0.20 0.00 0.08 0.11 0.02 0.02 -0.07 68 6 -0.02 0.01 -0.04 -0.01 0.02 0.02 -0.02 0.02 -0.03 69 6 -0.01 0.02 -0.04 0.04 0.05 0.02 0.03 0.05 -0.12 70 1 0.00 0.02 -0.03 0.07 0.03 -0.01 0.07 0.02 -0.25 71 6 -0.01 0.04 -0.06 0.04 0.11 0.07 0.03 0.11 -0.05 72 1 0.00 0.04 -0.06 0.07 0.14 0.07 0.06 0.13 -0.13 73 6 -0.02 0.04 -0.07 -0.01 0.14 0.11 -0.02 0.15 0.13 74 1 -0.02 0.05 -0.08 -0.01 0.18 0.15 -0.02 0.19 0.20 75 6 -0.03 0.03 -0.06 -0.06 0.11 0.11 -0.07 0.12 0.24 76 1 -0.04 0.04 -0.07 -0.09 0.13 0.14 -0.10 0.15 0.38 77 6 -0.03 0.02 -0.05 -0.06 0.05 0.06 -0.07 0.05 0.16 78 1 -0.04 0.02 -0.04 -0.09 0.03 0.06 -0.10 0.03 0.24 79 16 0.00 -0.07 -0.06 -0.07 -0.11 0.08 0.03 0.09 -0.03 4 5 6 A A A Frequencies -- 42.5299 48.1183 50.7104 Red. masses -- 4.8894 4.5769 4.7757 Frc consts -- 0.0052 0.0062 0.0072 IR Inten -- 0.9152 0.8251 1.3734 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 -0.00 -0.02 0.02 0.02 0.02 0.00 -0.06 -0.00 2 16 -0.03 -0.02 -0.01 0.04 0.02 0.01 0.00 -0.01 0.04 3 16 0.01 -0.09 0.02 0.03 -0.07 -0.06 -0.07 0.13 -0.01 4 16 -0.03 -0.05 -0.01 -0.04 -0.03 -0.03 0.05 0.03 -0.02 5 16 0.01 0.01 -0.01 -0.01 0.03 -0.00 -0.04 -0.09 -0.01 6 7 0.01 0.01 -0.05 0.04 -0.05 0.02 -0.01 0.00 0.00 7 7 0.01 0.06 0.00 0.00 -0.01 0.02 0.01 0.03 0.04 8 7 -0.02 0.02 -0.05 0.03 -0.04 0.02 0.01 -0.04 0.00 9 7 -0.03 0.03 -0.05 -0.01 0.00 0.02 0.01 -0.02 -0.02 10 7 0.03 0.02 -0.03 0.01 -0.04 0.03 -0.02 -0.03 -0.02 11 7 0.03 0.02 -0.00 0.01 -0.05 0.02 -0.02 -0.03 -0.01 12 5 0.00 0.00 -0.05 0.03 -0.04 0.02 -0.01 -0.02 -0.01 13 6 0.01 0.02 -0.02 0.01 -0.00 0.03 0.01 -0.03 0.01 14 6 0.01 0.06 -0.04 0.05 -0.10 0.00 -0.03 0.10 0.02 15 1 0.01 0.06 -0.06 0.08 -0.14 -0.01 -0.05 0.14 0.02 16 6 0.01 0.09 -0.02 0.03 -0.08 0.01 -0.02 0.11 0.05 17 1 0.02 0.13 -0.01 0.03 -0.10 -0.00 -0.03 0.17 0.07 18 6 0.03 0.08 0.04 -0.06 0.05 0.05 0.05 0.01 0.05 19 6 0.02 0.04 0.07 -0.08 0.06 0.06 0.09 -0.05 0.05 20 1 0.03 0.06 0.10 -0.12 0.10 0.09 0.13 -0.08 0.06 21 1 0.01 0.02 0.05 -0.04 0.07 0.03 0.05 -0.09 0.04 22 1 0.01 0.01 0.08 -0.09 -0.00 0.09 0.11 -0.03 0.06 23 6 0.04 0.11 0.03 -0.03 0.12 0.03 0.01 0.00 0.03 24 1 0.05 0.12 0.06 -0.07 0.16 0.06 0.05 -0.01 0.04 25 1 0.04 0.14 0.01 -0.01 0.11 0.02 -0.02 0.05 0.04 26 1 0.03 0.10 0.02 0.00 0.15 0.01 -0.02 -0.04 0.01 27 6 0.04 0.10 0.07 -0.12 0.01 0.10 0.11 0.07 0.09 28 1 0.05 0.10 0.10 -0.17 0.05 0.11 0.15 0.05 0.11 29 1 0.03 0.07 0.07 -0.12 -0.04 0.12 0.13 0.07 0.10 30 1 0.04 0.13 0.05 -0.12 -0.00 0.11 0.09 0.12 0.08 31 6 -0.01 0.01 -0.03 0.01 -0.01 0.02 0.01 -0.03 -0.01 32 6 -0.05 0.07 -0.09 0.01 -0.04 0.01 0.02 -0.04 0.01 33 1 -0.06 0.09 -0.10 0.01 -0.06 0.01 0.03 -0.05 0.03 34 6 -0.06 0.07 -0.08 -0.01 -0.01 0.01 0.02 -0.03 -0.01 35 1 -0.08 0.10 -0.10 -0.03 -0.01 0.01 0.03 -0.02 -0.01 36 6 -0.03 0.02 -0.03 -0.05 0.06 0.00 -0.02 0.03 -0.06 37 6 0.03 -0.04 0.02 -0.01 0.02 0.03 0.03 -0.05 -0.02 38 1 0.03 -0.05 0.04 -0.04 0.06 0.03 0.01 -0.02 -0.03 39 1 0.09 -0.05 -0.01 0.02 -0.05 -0.01 0.07 -0.12 -0.07 40 1 0.01 -0.05 0.07 0.03 0.02 0.11 0.04 -0.06 0.08 41 6 -0.10 0.03 0.02 -0.06 0.15 0.05 -0.05 0.16 0.02 42 1 -0.09 0.02 0.04 -0.09 0.19 0.04 -0.07 0.20 -0.01 43 1 -0.11 0.02 0.05 -0.03 0.15 0.11 -0.03 0.15 0.11 44 1 -0.13 0.06 -0.01 -0.08 0.16 0.04 -0.07 0.22 0.00 45 6 -0.01 0.04 -0.09 -0.10 0.06 -0.10 -0.06 0.05 -0.21 46 1 -0.00 0.02 -0.07 -0.13 0.10 -0.10 -0.09 0.09 -0.22 47 1 -0.05 0.08 -0.12 -0.15 0.09 -0.14 -0.13 0.11 -0.26 48 1 0.04 0.02 -0.13 -0.07 -0.01 -0.15 -0.01 -0.04 -0.29 49 6 0.01 -0.00 -0.02 0.01 -0.04 0.02 -0.01 -0.03 -0.02 50 1 -0.00 -0.03 -0.03 0.01 -0.04 0.02 -0.01 -0.03 -0.01 51 6 0.06 0.05 -0.01 0.01 -0.05 0.02 -0.04 -0.03 -0.02 52 1 0.07 0.08 -0.01 0.02 -0.05 0.03 -0.05 -0.03 -0.03 53 6 0.05 0.05 0.01 0.01 -0.05 0.02 -0.03 -0.03 -0.02 54 1 0.07 0.07 0.02 0.00 -0.06 0.01 -0.03 -0.03 -0.01 55 6 0.01 -0.00 0.01 -0.01 -0.05 0.00 0.01 -0.02 0.00 56 6 -0.01 -0.04 0.00 -0.03 -0.05 -0.00 0.00 -0.04 0.00 57 1 -0.01 -0.05 0.01 -0.04 -0.06 -0.01 0.01 -0.04 0.01 58 1 -0.01 -0.04 -0.03 -0.02 -0.06 -0.01 -0.01 -0.03 -0.01 59 1 -0.02 -0.05 0.01 -0.04 -0.05 0.01 -0.00 -0.05 0.00 60 6 0.01 0.00 0.06 -0.02 -0.05 0.01 0.04 -0.04 0.03 61 1 -0.00 -0.01 0.07 -0.04 -0.05 -0.01 0.06 -0.03 0.04 62 1 -0.00 -0.00 0.07 -0.03 -0.03 0.03 0.04 -0.07 0.03 63 1 0.02 0.03 0.06 -0.01 -0.05 0.01 0.05 -0.03 0.03 64 6 0.02 0.01 -0.00 -0.00 -0.07 -0.02 0.01 0.03 0.01 65 1 0.01 -0.01 0.00 -0.02 -0.08 -0.02 0.03 0.03 0.02 66 1 0.04 0.03 0.00 0.01 -0.06 -0.01 0.02 0.04 0.01 67 1 0.03 0.00 -0.03 0.01 -0.08 -0.03 -0.01 0.04 -0.01 68 6 0.01 -0.03 -0.03 0.03 0.00 -0.00 -0.01 -0.00 0.00 69 6 -0.03 -0.06 -0.10 0.07 0.03 -0.08 0.00 0.01 0.08 70 1 -0.05 -0.05 -0.22 0.11 0.01 -0.10 0.01 0.01 0.13 71 6 -0.02 -0.09 -0.00 0.07 0.08 -0.14 0.00 0.02 0.09 72 1 -0.05 -0.11 -0.06 0.10 0.10 -0.20 0.01 0.03 0.15 73 6 0.01 -0.10 0.16 0.02 0.11 -0.11 -0.01 0.02 0.02 74 1 0.01 -0.12 0.24 0.02 0.14 -0.16 -0.01 0.03 0.03 75 6 0.04 -0.08 0.23 -0.02 0.08 -0.03 -0.02 0.01 -0.06 76 1 0.07 -0.08 0.36 -0.06 0.10 -0.01 -0.03 0.01 -0.11 77 6 0.04 -0.04 0.13 -0.02 0.03 0.03 -0.02 0.00 -0.06 78 1 0.06 -0.03 0.18 -0.05 0.01 0.09 -0.03 -0.00 -0.12 79 16 -0.03 -0.08 0.01 0.05 0.00 -0.03 0.03 -0.02 -0.02 7 8 9 A A A Frequencies -- 54.6926 61.9193 66.2165 Red. masses -- 5.8741 4.4210 3.7960 Frc consts -- 0.0104 0.0100 0.0098 IR Inten -- 0.1686 3.2070 0.9217 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.04 0.01 -0.02 0.00 0.04 0.01 0.03 -0.03 2 16 -0.01 -0.06 0.02 -0.03 -0.00 0.04 -0.05 0.02 -0.00 3 16 -0.06 0.16 0.06 -0.04 -0.05 -0.01 -0.03 0.04 0.07 4 16 0.09 0.12 -0.03 -0.06 -0.03 -0.03 0.02 0.04 0.02 5 16 0.01 0.01 -0.01 -0.06 -0.01 0.02 0.02 0.02 -0.01 6 7 0.00 -0.04 0.02 -0.01 0.02 0.04 0.02 -0.01 -0.03 7 7 0.00 -0.06 0.01 0.01 -0.03 0.01 -0.00 0.01 -0.03 8 7 -0.00 0.04 0.01 -0.01 0.01 0.04 0.02 -0.01 -0.02 9 7 0.02 0.05 -0.04 -0.01 0.02 0.03 0.02 -0.02 0.01 10 7 0.01 0.01 0.06 0.00 0.02 0.02 0.02 -0.01 -0.02 11 7 -0.02 0.00 0.02 0.04 0.05 -0.03 -0.02 -0.03 0.00 12 5 -0.00 0.00 0.04 -0.01 0.02 0.04 0.03 -0.00 -0.03 13 6 -0.00 -0.04 0.02 -0.01 0.01 0.03 0.01 0.01 -0.03 14 6 0.01 -0.07 0.01 0.00 -0.01 0.03 0.02 -0.02 -0.03 15 1 0.02 -0.09 0.01 -0.00 -0.01 0.03 0.03 -0.03 -0.03 16 6 0.02 -0.08 0.01 0.02 -0.04 0.01 0.01 -0.01 -0.03 17 1 0.02 -0.10 -0.00 0.03 -0.07 -0.00 -0.00 -0.01 -0.03 18 6 -0.04 -0.01 0.04 0.02 -0.06 -0.01 -0.02 0.03 -0.03 19 6 -0.06 0.00 0.05 0.04 -0.04 -0.03 -0.02 0.04 -0.03 20 1 -0.10 0.04 0.07 0.04 -0.06 -0.06 -0.04 0.05 -0.02 21 1 -0.03 0.02 0.03 0.03 -0.04 -0.02 -0.01 0.04 -0.04 22 1 -0.08 -0.05 0.07 0.05 -0.01 -0.04 -0.02 0.02 -0.02 23 6 -0.02 0.05 0.02 0.01 -0.09 -0.01 -0.01 0.04 -0.03 24 1 -0.05 0.08 0.04 0.01 -0.10 -0.03 -0.02 0.05 -0.03 25 1 0.00 0.04 0.01 -0.00 -0.10 0.01 -0.01 0.04 -0.03 26 1 0.02 0.07 0.00 0.01 -0.09 0.00 -0.00 0.05 -0.03 27 6 -0.08 -0.04 0.07 0.03 -0.05 -0.04 -0.04 0.02 -0.02 28 1 -0.12 -0.00 0.09 0.04 -0.07 -0.06 -0.05 0.03 -0.03 29 1 -0.09 -0.08 0.08 0.05 -0.02 -0.04 -0.04 0.01 -0.02 30 1 -0.08 -0.04 0.07 0.02 -0.07 -0.02 -0.04 0.01 -0.02 31 6 0.02 -0.01 0.00 -0.01 0.01 0.04 0.01 0.02 -0.03 32 6 -0.02 0.14 -0.04 -0.02 0.03 0.03 0.04 -0.07 0.01 33 1 -0.04 0.19 -0.04 -0.02 0.04 0.03 0.06 -0.11 0.02 34 6 -0.00 0.14 -0.07 -0.01 0.03 0.02 0.04 -0.08 0.03 35 1 -0.00 0.20 -0.10 -0.01 0.04 0.02 0.05 -0.12 0.05 36 6 0.07 -0.02 -0.04 -0.00 0.01 0.02 0.01 -0.01 0.01 37 6 0.09 -0.09 -0.03 0.01 -0.02 0.03 0.00 0.01 0.01 38 1 0.14 -0.14 -0.01 0.00 -0.01 0.02 -0.01 0.03 0.01 39 1 0.13 -0.05 -0.03 0.02 -0.06 0.01 -0.01 0.01 0.01 40 1 0.03 -0.11 -0.03 0.02 -0.03 0.08 0.02 0.02 0.00 41 6 0.02 -0.06 -0.03 -0.02 0.03 0.04 0.02 -0.02 0.00 42 1 0.06 -0.12 -0.02 -0.02 0.03 0.04 0.02 -0.02 -0.00 43 1 -0.04 -0.09 -0.03 -0.02 0.03 0.06 0.03 -0.02 -0.01 44 1 0.01 -0.02 -0.04 -0.03 0.05 0.03 0.03 -0.03 0.01 45 6 0.17 0.01 -0.04 0.01 0.02 -0.01 -0.01 -0.03 0.04 46 1 0.21 -0.04 -0.05 0.01 0.02 -0.01 -0.02 -0.02 0.06 47 1 0.17 0.06 -0.04 -0.01 0.05 -0.03 -0.03 -0.05 0.03 48 1 0.19 0.04 -0.05 0.03 0.01 -0.03 -0.00 -0.01 0.04 49 6 -0.03 0.01 0.03 -0.01 0.04 -0.01 -0.01 -0.04 -0.02 50 1 -0.06 0.01 0.03 -0.05 0.05 -0.01 -0.02 -0.06 -0.03 51 6 0.03 0.01 0.06 0.06 0.01 0.01 0.03 0.02 -0.01 52 1 0.07 0.01 0.07 0.08 -0.01 0.03 0.05 0.04 -0.01 53 6 0.02 0.00 0.03 0.09 0.03 -0.01 0.01 0.00 0.01 54 1 0.03 -0.00 0.02 0.14 0.04 -0.02 0.01 0.02 0.02 55 6 -0.06 -0.00 -0.02 0.07 0.08 -0.06 -0.04 -0.06 0.01 56 6 -0.08 0.02 -0.02 -0.07 0.05 -0.09 -0.19 -0.17 -0.04 57 1 -0.11 0.02 -0.06 -0.06 0.07 -0.12 -0.24 -0.21 -0.04 58 1 -0.06 0.01 -0.01 -0.12 0.08 -0.17 -0.18 -0.19 -0.16 59 1 -0.09 0.06 -0.01 -0.12 -0.01 -0.01 -0.25 -0.20 0.05 60 6 -0.09 0.01 -0.03 0.18 0.03 0.05 0.00 -0.07 0.20 61 1 -0.12 0.01 -0.06 0.20 0.07 0.02 -0.03 -0.09 0.18 62 1 -0.10 0.05 -0.00 0.12 -0.06 0.13 -0.07 -0.14 0.31 63 1 -0.07 0.00 -0.03 0.29 0.04 0.07 0.14 -0.01 0.24 64 6 -0.03 -0.05 -0.07 0.14 0.19 -0.15 0.03 0.03 -0.10 65 1 -0.08 -0.07 -0.08 0.15 0.21 -0.17 -0.01 -0.03 -0.06 66 1 -0.01 -0.03 -0.06 0.23 0.21 -0.13 0.13 0.17 -0.05 67 1 0.00 -0.07 -0.09 0.08 0.22 -0.21 0.04 0.02 -0.27 68 6 -0.00 -0.01 0.02 -0.01 0.01 0.03 0.03 0.00 -0.02 69 6 -0.01 -0.02 -0.08 -0.01 0.01 -0.02 0.04 0.01 0.02 70 1 -0.02 -0.01 -0.12 -0.01 0.01 -0.01 0.05 0.01 0.04 71 6 -0.02 -0.03 -0.15 -0.01 0.01 -0.07 0.04 0.02 0.05 72 1 -0.02 -0.04 -0.24 -0.01 0.01 -0.11 0.05 0.02 0.09 73 6 -0.01 -0.03 -0.11 -0.01 0.01 -0.09 0.03 0.02 0.03 74 1 -0.01 -0.04 -0.16 -0.01 0.01 -0.13 0.03 0.03 0.06 75 6 0.01 -0.02 0.01 -0.01 0.01 -0.03 0.03 0.01 -0.01 76 1 0.01 -0.02 0.05 -0.01 0.01 -0.04 0.02 0.02 -0.03 77 6 0.01 -0.01 0.07 -0.01 0.01 0.02 0.02 0.00 -0.04 78 1 0.01 -0.00 0.15 -0.01 0.02 0.06 0.02 0.00 -0.07 79 16 0.00 -0.08 0.02 0.00 -0.10 -0.01 -0.05 -0.02 0.04 10 11 12 A A A Frequencies -- 70.0089 77.4469 84.7208 Red. masses -- 6.0428 3.5130 5.6548 Frc consts -- 0.0174 0.0124 0.0239 IR Inten -- 0.5657 1.1037 2.7303 Atom AN X Y Z X Y Z X Y Z 1 28 -0.01 -0.06 -0.02 -0.00 -0.02 0.01 0.00 -0.01 0.01 2 16 0.04 -0.02 -0.02 0.04 -0.02 -0.02 0.07 -0.04 -0.06 3 16 0.09 -0.05 0.03 0.07 -0.03 -0.02 0.13 -0.01 0.00 4 16 0.03 -0.06 0.11 0.02 0.00 -0.02 0.09 0.07 -0.05 5 16 0.07 -0.06 0.03 0.04 0.03 0.01 0.09 0.10 0.01 6 7 -0.04 -0.02 0.00 -0.02 -0.01 -0.00 -0.03 0.04 0.02 7 7 -0.08 0.05 0.04 0.02 -0.03 -0.00 -0.04 0.05 0.02 8 7 -0.01 -0.02 -0.00 -0.02 0.00 -0.00 -0.03 -0.02 0.02 9 7 0.00 0.00 -0.05 -0.01 -0.00 -0.02 -0.00 -0.09 0.07 10 7 -0.02 -0.03 -0.00 -0.04 0.00 0.00 -0.03 0.02 0.01 11 7 0.03 -0.00 -0.01 -0.03 0.01 -0.00 -0.02 0.03 0.03 12 5 -0.03 -0.03 0.01 -0.03 0.00 -0.00 -0.04 0.01 0.01 13 6 -0.03 -0.04 -0.00 -0.01 -0.03 0.01 -0.02 0.02 0.01 14 6 -0.10 0.08 0.05 0.00 -0.02 -0.02 -0.06 0.09 0.04 15 1 -0.11 0.11 0.06 0.00 -0.01 -0.03 -0.07 0.11 0.06 16 6 -0.12 0.12 0.07 0.03 -0.04 -0.02 -0.07 0.09 0.05 17 1 -0.16 0.20 0.11 0.05 -0.05 -0.03 -0.09 0.11 0.06 18 6 -0.06 0.03 0.05 0.02 -0.01 0.04 -0.01 -0.02 -0.05 19 6 -0.02 -0.03 0.04 -0.13 0.08 0.14 0.03 -0.00 -0.10 20 1 0.01 -0.04 0.05 -0.12 0.11 0.20 0.05 -0.05 -0.16 21 1 -0.05 -0.06 0.02 -0.11 0.13 0.22 0.01 -0.00 -0.06 22 1 0.01 -0.02 0.05 -0.25 0.04 0.09 0.06 0.08 -0.12 23 6 -0.12 0.03 0.03 0.18 0.02 0.12 -0.06 -0.12 -0.03 24 1 -0.07 0.01 0.04 0.13 0.06 0.14 -0.03 -0.18 -0.09 25 1 -0.15 0.09 0.03 0.28 -0.09 0.08 -0.10 -0.13 0.01 26 1 -0.16 -0.02 -0.00 0.25 0.11 0.21 -0.09 -0.15 -0.01 27 6 -0.03 0.08 0.10 -0.01 -0.08 -0.09 0.04 -0.00 -0.11 28 1 0.00 0.07 0.12 -0.02 -0.03 -0.01 0.08 -0.05 -0.15 29 1 0.00 0.08 0.13 -0.16 -0.12 -0.18 0.05 0.07 -0.13 30 1 -0.05 0.14 0.10 0.13 -0.13 -0.19 0.03 -0.01 -0.10 31 6 -0.00 -0.04 -0.02 -0.01 -0.02 -0.00 -0.02 -0.05 0.04 32 6 -0.01 0.03 -0.02 -0.03 0.04 -0.02 -0.03 -0.04 0.03 33 1 -0.01 0.05 -0.01 -0.03 0.06 -0.02 -0.03 -0.03 0.01 34 6 -0.00 0.05 -0.05 -0.02 0.03 -0.03 -0.00 -0.09 0.06 35 1 0.00 0.08 -0.07 -0.02 0.05 -0.04 0.01 -0.11 0.08 36 6 0.03 -0.02 -0.07 -0.00 -0.01 -0.03 -0.03 -0.04 0.04 37 6 -0.02 0.00 -0.10 0.00 -0.02 -0.02 -0.00 -0.09 0.06 38 1 0.02 -0.04 -0.09 0.01 -0.04 -0.02 -0.05 -0.02 0.02 39 1 -0.04 0.08 -0.06 0.01 -0.00 -0.02 0.00 -0.20 0.01 40 1 -0.06 0.00 -0.19 -0.01 -0.03 -0.03 0.05 -0.08 0.17 41 6 0.06 -0.07 -0.10 -0.01 0.00 -0.02 -0.05 0.06 0.09 42 1 0.08 -0.09 -0.11 -0.01 0.00 -0.02 -0.06 0.09 0.07 43 1 0.03 -0.07 -0.13 -0.01 -0.00 -0.01 -0.03 0.05 0.16 44 1 0.08 -0.07 -0.09 -0.02 0.01 -0.02 -0.06 0.10 0.08 45 6 0.06 -0.02 -0.00 0.01 0.00 -0.04 -0.09 -0.04 -0.07 46 1 0.09 -0.04 -0.05 0.01 0.00 -0.06 -0.12 0.00 -0.07 47 1 0.13 -0.03 0.04 0.01 0.02 -0.04 -0.14 -0.00 -0.11 48 1 0.01 0.01 0.04 0.00 -0.01 -0.05 -0.05 -0.11 -0.13 49 6 -0.01 -0.02 -0.01 -0.04 0.01 -0.00 -0.04 0.01 0.01 50 1 -0.04 -0.02 -0.02 -0.04 0.01 0.00 -0.05 -0.01 0.00 51 6 0.02 -0.02 0.00 -0.04 -0.00 -0.00 0.00 0.05 0.02 52 1 0.03 -0.03 0.01 -0.05 -0.01 -0.00 0.01 0.06 0.02 53 6 0.05 -0.00 -0.00 -0.04 0.00 -0.00 0.01 0.05 0.04 54 1 0.09 0.01 -0.00 -0.03 0.00 -0.01 0.03 0.07 0.05 55 6 0.04 0.01 -0.02 -0.02 0.02 -0.00 -0.05 0.01 0.03 56 6 -0.05 -0.02 -0.05 -0.07 0.00 -0.02 -0.07 -0.01 0.02 57 1 -0.05 -0.02 -0.06 -0.07 0.01 -0.03 -0.09 -0.03 0.02 58 1 -0.07 -0.01 -0.10 -0.08 0.01 -0.05 -0.06 -0.02 0.00 59 1 -0.08 -0.06 0.00 -0.09 -0.02 0.01 -0.08 -0.01 0.04 60 6 0.09 -0.02 0.05 0.03 -0.00 0.04 -0.08 0.03 0.07 61 1 0.09 -0.00 0.04 0.04 0.01 0.04 -0.11 0.01 0.06 62 1 0.05 -0.06 0.11 0.01 -0.04 0.07 -0.09 0.05 0.10 63 1 0.16 -0.00 0.07 0.07 0.01 0.05 -0.05 0.04 0.08 64 6 0.08 0.07 -0.08 0.01 0.08 -0.04 -0.03 -0.01 -0.00 65 1 0.07 0.07 -0.09 0.02 0.08 -0.04 -0.07 -0.04 0.01 66 1 0.13 0.10 -0.06 0.04 0.09 -0.03 -0.01 0.03 0.01 67 1 0.05 0.08 -0.14 -0.02 0.09 -0.07 -0.00 -0.03 -0.05 68 6 -0.03 -0.00 0.01 -0.04 0.01 -0.00 -0.04 0.00 0.00 69 6 -0.00 0.01 -0.04 -0.04 0.01 0.07 -0.05 -0.01 -0.07 70 1 0.02 -0.00 -0.05 -0.05 0.02 0.12 -0.06 -0.01 -0.11 71 6 -0.00 0.04 -0.10 -0.04 0.00 0.11 -0.05 -0.02 -0.11 72 1 0.02 0.05 -0.15 -0.04 0.00 0.18 -0.06 -0.03 -0.18 73 6 -0.03 0.05 -0.10 -0.04 -0.00 0.06 -0.04 -0.02 -0.06 74 1 -0.03 0.08 -0.15 -0.03 -0.01 0.08 -0.04 -0.03 -0.09 75 6 -0.06 0.04 -0.03 -0.03 -0.00 -0.04 -0.03 -0.01 0.04 76 1 -0.08 0.05 -0.03 -0.03 -0.01 -0.09 -0.02 -0.02 0.09 77 6 -0.05 0.01 0.02 -0.03 0.00 -0.06 -0.03 -0.00 0.06 78 1 -0.07 0.00 0.07 -0.03 0.00 -0.13 -0.02 0.00 0.13 79 16 -0.02 0.16 0.06 0.04 0.03 -0.02 0.06 -0.04 -0.02 13 14 15 A A A Frequencies -- 87.5732 96.4063 102.2383 Red. masses -- 3.6905 4.4986 4.3238 Frc consts -- 0.0167 0.0246 0.0266 IR Inten -- 1.3004 0.5187 0.0622 Atom AN X Y Z X Y Z X Y Z 1 28 0.01 -0.00 0.01 -0.02 -0.02 -0.03 0.00 0.01 -0.01 2 16 0.04 -0.00 -0.01 -0.01 0.01 0.00 -0.00 0.04 0.01 3 16 0.07 -0.02 -0.00 -0.02 0.01 0.01 -0.00 -0.00 0.00 4 16 0.04 0.00 0.00 -0.01 -0.03 0.04 -0.02 -0.02 0.04 5 16 0.04 0.01 0.01 -0.01 -0.06 -0.01 -0.00 -0.01 0.00 6 7 0.01 -0.01 -0.01 -0.03 -0.02 -0.04 -0.00 0.02 -0.00 7 7 0.04 -0.07 -0.03 -0.01 -0.05 -0.05 0.04 -0.04 -0.03 8 7 -0.02 0.02 -0.02 -0.02 0.02 -0.04 0.00 0.02 0.00 9 7 -0.03 0.02 -0.01 0.03 -0.08 0.02 0.08 -0.09 0.05 10 7 -0.03 0.01 0.00 0.01 0.04 -0.00 -0.05 0.03 -0.00 11 7 -0.04 0.01 -0.01 0.12 0.11 0.04 -0.11 0.00 -0.02 12 5 -0.02 0.01 -0.01 -0.03 0.02 -0.03 -0.02 0.04 -0.00 13 6 0.01 -0.02 -0.00 -0.02 -0.04 -0.04 0.00 0.01 0.00 14 6 0.04 -0.07 -0.03 -0.02 -0.02 -0.05 0.03 -0.03 -0.04 15 1 0.05 -0.08 -0.04 -0.03 -0.01 -0.04 0.04 -0.03 -0.05 16 6 0.06 -0.10 -0.05 -0.01 -0.04 -0.05 0.06 -0.06 -0.05 17 1 0.08 -0.13 -0.07 0.00 -0.05 -0.06 0.09 -0.10 -0.07 18 6 -0.00 -0.03 -0.02 -0.02 -0.01 0.00 0.02 0.00 0.01 19 6 0.09 -0.09 -0.08 -0.06 -0.02 0.04 0.02 -0.01 0.02 20 1 0.04 -0.06 -0.09 -0.08 0.03 0.10 -0.00 0.02 0.04 21 1 0.13 -0.11 -0.19 -0.03 -0.02 0.00 0.04 -0.01 -0.01 22 1 0.18 -0.14 -0.00 -0.08 -0.10 0.07 0.02 -0.05 0.04 23 6 -0.12 0.05 -0.12 0.02 0.05 -0.00 0.03 0.07 -0.02 24 1 -0.11 0.07 -0.08 0.01 0.08 0.04 0.01 0.11 0.02 25 1 -0.18 0.15 -0.11 0.05 0.06 -0.04 0.04 0.09 -0.04 26 1 -0.14 -0.01 -0.23 0.03 0.06 -0.01 0.05 0.08 -0.05 27 6 -0.05 0.01 0.17 -0.05 -0.02 0.03 -0.01 -0.00 0.07 28 1 -0.09 0.02 0.12 -0.07 0.01 0.06 -0.04 0.03 0.09 29 1 0.08 -0.03 0.27 -0.07 -0.07 0.03 0.00 -0.05 0.10 30 1 -0.17 0.06 0.26 -0.03 -0.01 0.01 -0.03 0.01 0.08 31 6 -0.01 -0.00 0.00 -0.01 -0.00 -0.03 0.01 -0.00 -0.01 32 6 -0.05 0.05 -0.04 0.02 -0.05 0.00 0.07 -0.06 0.06 33 1 -0.06 0.07 -0.06 0.02 -0.06 0.01 0.07 -0.06 0.08 34 6 -0.05 0.06 -0.04 0.05 -0.11 0.04 0.11 -0.13 0.09 35 1 -0.07 0.08 -0.05 0.08 -0.17 0.08 0.16 -0.19 0.14 36 6 -0.02 -0.01 0.03 0.02 -0.06 0.02 0.06 -0.03 -0.02 37 6 0.02 -0.03 0.06 0.06 -0.10 0.06 0.03 -0.04 -0.05 38 1 0.02 -0.04 0.09 0.06 -0.10 0.08 0.02 -0.01 -0.08 39 1 0.06 -0.03 0.04 0.10 -0.11 0.03 0.00 -0.07 -0.04 40 1 0.01 -0.04 0.08 0.06 -0.11 0.10 0.06 -0.03 -0.04 41 6 -0.08 -0.02 0.05 -0.03 0.00 0.08 0.13 0.06 -0.01 42 1 -0.08 -0.04 0.09 -0.03 0.01 0.07 0.11 0.12 -0.08 43 1 -0.10 -0.03 0.06 -0.02 -0.01 0.14 0.17 0.07 0.04 44 1 -0.12 -0.01 0.02 -0.05 0.05 0.06 0.16 0.08 0.02 45 6 -0.00 0.01 0.01 -0.01 -0.05 -0.07 0.01 -0.04 -0.08 46 1 0.01 -0.01 0.03 -0.03 -0.04 -0.03 -0.02 0.01 -0.12 47 1 -0.03 0.03 -0.01 -0.08 -0.03 -0.12 0.01 -0.03 -0.08 48 1 0.04 0.02 -0.01 0.06 -0.10 -0.13 -0.01 -0.11 -0.10 49 6 -0.03 0.02 0.00 0.01 0.04 0.00 -0.06 0.03 -0.01 50 1 -0.02 0.02 0.00 -0.06 0.00 -0.02 -0.04 0.04 -0.00 51 6 -0.05 0.00 -0.01 0.11 0.10 0.03 -0.08 0.01 -0.01 52 1 -0.05 -0.00 -0.01 0.13 0.12 0.04 -0.08 0.01 -0.01 53 6 -0.05 0.00 -0.01 0.18 0.14 0.06 -0.11 -0.01 -0.03 54 1 -0.05 -0.00 -0.01 0.27 0.19 0.09 -0.14 -0.02 -0.04 55 6 -0.02 0.03 -0.01 0.03 0.06 0.01 -0.04 0.05 -0.01 56 6 -0.05 0.02 -0.02 0.04 0.06 0.01 -0.04 0.06 -0.00 57 1 -0.05 0.03 -0.02 0.01 0.05 0.00 -0.01 0.08 -0.00 58 1 -0.06 0.03 -0.03 0.06 0.05 0.02 -0.06 0.07 0.00 59 1 -0.06 0.01 0.00 0.04 0.09 0.01 -0.03 0.04 -0.01 60 6 0.02 0.01 0.01 -0.09 0.13 -0.01 0.04 -0.00 -0.02 61 1 0.03 0.02 0.01 -0.19 0.08 -0.05 0.12 0.03 0.02 62 1 0.01 -0.02 0.03 -0.10 0.25 0.03 0.06 -0.08 -0.06 63 1 0.04 0.01 0.02 -0.09 0.13 -0.01 0.01 -0.00 -0.02 64 6 -0.01 0.07 -0.02 0.04 -0.08 -0.03 -0.06 0.13 0.03 65 1 0.01 0.08 -0.03 -0.06 -0.16 -0.04 0.04 0.22 0.01 66 1 0.01 0.07 -0.02 0.05 -0.05 -0.02 -0.07 0.06 0.01 67 1 -0.03 0.08 -0.04 0.15 -0.14 -0.05 -0.15 0.19 0.09 68 6 -0.02 0.02 -0.02 -0.02 0.02 -0.02 -0.02 0.01 -0.00 69 6 -0.03 0.01 0.06 -0.02 0.03 0.03 -0.07 -0.02 -0.08 70 1 -0.04 0.02 0.10 -0.01 0.03 0.06 -0.11 -0.00 -0.13 71 6 -0.03 0.00 0.12 -0.02 0.03 0.04 -0.07 -0.08 -0.10 72 1 -0.04 0.00 0.20 -0.01 0.03 0.08 -0.11 -0.10 -0.18 73 6 -0.02 -0.00 0.08 -0.02 0.03 0.00 -0.02 -0.09 -0.02 74 1 -0.02 -0.01 0.13 -0.02 0.03 0.01 -0.02 -0.13 -0.03 75 6 -0.01 -0.00 -0.03 -0.02 0.03 -0.04 0.02 -0.06 0.08 76 1 -0.01 -0.01 -0.07 -0.03 0.03 -0.07 0.06 -0.08 0.15 77 6 -0.02 0.01 -0.08 -0.02 0.02 -0.05 0.02 -0.01 0.08 78 1 -0.01 0.01 -0.15 -0.02 0.02 -0.08 0.05 0.01 0.14 79 16 0.04 0.02 0.00 -0.01 0.04 0.02 -0.01 0.06 0.02 16 17 18 A A A Frequencies -- 107.2821 110.3529 126.8054 Red. masses -- 5.2115 5.3787 6.0386 Frc consts -- 0.0353 0.0386 0.0572 IR Inten -- 2.8046 0.3855 5.3539 Atom AN X Y Z X Y Z X Y Z 1 28 -0.01 0.01 0.01 0.02 0.03 -0.05 -0.02 0.02 0.05 2 16 -0.01 -0.12 -0.11 0.02 0.18 0.09 0.04 0.12 0.16 3 16 -0.02 0.02 -0.04 0.00 0.01 0.00 -0.01 0.00 -0.02 4 16 -0.07 0.00 0.04 0.03 -0.04 0.03 -0.10 0.02 0.03 5 16 -0.05 0.01 0.00 0.02 -0.07 -0.01 -0.03 0.10 0.04 6 7 0.02 0.04 0.02 -0.02 -0.05 -0.03 0.01 0.02 0.00 7 7 -0.01 0.04 0.00 -0.08 -0.00 -0.02 0.02 0.05 0.02 8 7 0.02 -0.00 0.03 0.02 0.04 -0.05 -0.05 -0.04 0.01 9 7 0.01 0.01 0.03 0.02 0.03 -0.03 -0.02 -0.05 -0.01 10 7 0.03 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.03 -0.05 11 7 -0.02 -0.04 -0.02 -0.06 -0.04 -0.03 0.06 0.00 -0.01 12 5 0.04 0.01 0.02 0.01 -0.00 -0.01 -0.03 -0.03 -0.03 13 6 0.00 0.07 0.02 -0.02 -0.06 -0.05 0.00 0.05 0.03 14 6 0.03 -0.01 0.01 -0.08 0.03 0.02 0.04 0.00 -0.02 15 1 0.04 -0.04 0.01 -0.09 0.05 0.04 0.05 -0.02 -0.04 16 6 0.01 -0.01 0.00 -0.11 0.05 0.02 0.04 0.01 -0.00 17 1 0.01 -0.04 -0.01 -0.15 0.10 0.05 0.06 0.01 -0.01 18 6 -0.00 0.01 -0.03 -0.06 -0.01 -0.01 0.00 0.04 -0.03 19 6 -0.00 0.04 -0.05 -0.09 -0.02 0.02 0.03 0.08 -0.08 20 1 -0.02 0.04 -0.06 -0.11 0.03 0.07 0.04 0.03 -0.14 21 1 0.01 0.05 -0.05 -0.07 -0.01 -0.01 0.02 0.08 -0.05 22 1 0.01 0.05 -0.04 -0.12 -0.08 0.05 0.06 0.15 -0.10 23 6 0.01 -0.03 -0.01 -0.02 -0.04 0.02 -0.03 -0.00 -0.03 24 1 0.01 -0.05 -0.03 0.01 -0.06 0.02 -0.06 -0.02 -0.07 25 1 0.01 -0.06 0.01 -0.00 -0.05 0.01 -0.05 -0.04 0.01 26 1 0.00 -0.02 0.03 -0.04 -0.05 0.06 -0.01 0.01 -0.02 27 6 0.00 -0.00 -0.09 -0.04 -0.02 -0.08 -0.01 0.02 -0.04 28 1 0.00 -0.03 -0.14 -0.01 -0.03 -0.06 -0.02 0.01 -0.07 29 1 0.00 0.05 -0.11 -0.08 -0.00 -0.11 0.00 0.04 -0.04 30 1 -0.00 -0.05 -0.07 0.01 -0.03 -0.11 -0.02 -0.00 -0.03 31 6 0.03 -0.01 0.04 0.02 0.06 -0.06 -0.05 -0.06 0.02 32 6 0.00 0.03 0.01 0.03 0.01 -0.04 -0.05 0.01 -0.00 33 1 -0.01 0.05 -0.00 0.03 -0.01 -0.04 -0.06 0.04 0.00 34 6 -0.01 0.04 0.00 0.02 0.01 -0.03 -0.03 0.00 -0.01 35 1 -0.02 0.07 -0.01 0.01 -0.01 -0.02 -0.02 0.02 -0.03 36 6 0.03 -0.03 0.05 0.03 -0.01 0.07 0.04 -0.11 -0.07 37 6 0.11 -0.16 0.11 0.14 -0.03 0.17 0.02 -0.19 -0.10 38 1 0.15 -0.21 0.13 0.13 -0.06 0.26 0.00 -0.14 -0.17 39 1 0.20 -0.17 0.06 0.24 -0.00 0.12 -0.01 -0.27 -0.12 40 1 0.05 -0.20 0.18 0.13 -0.04 0.20 0.05 -0.18 -0.04 41 6 -0.10 -0.01 0.13 -0.11 -0.06 0.13 0.04 -0.10 -0.07 42 1 -0.02 -0.12 0.12 -0.12 -0.08 0.22 0.10 -0.14 -0.13 43 1 -0.25 -0.09 0.24 -0.12 -0.07 0.15 -0.03 -0.13 -0.02 44 1 -0.15 0.16 0.10 -0.19 -0.05 0.06 0.07 0.00 -0.04 45 6 0.11 0.02 -0.08 0.06 0.00 0.05 0.13 -0.07 -0.12 46 1 0.14 -0.04 0.01 0.07 -0.05 0.18 0.17 -0.13 -0.10 47 1 -0.01 0.11 -0.18 -0.05 0.01 -0.03 0.10 -0.00 -0.15 48 1 0.27 0.02 -0.17 0.20 0.06 -0.01 0.20 -0.05 -0.15 49 6 0.02 -0.02 -0.01 -0.01 -0.01 -0.01 0.05 -0.00 -0.02 50 1 0.04 -0.01 -0.01 0.01 0.00 0.00 0.09 0.01 -0.01 51 6 -0.00 -0.02 -0.02 -0.04 -0.03 -0.01 -0.04 -0.04 -0.06 52 1 -0.00 -0.02 -0.02 -0.04 -0.03 -0.01 -0.09 -0.06 -0.08 53 6 -0.04 -0.04 -0.03 -0.08 -0.05 -0.03 0.00 -0.02 -0.03 54 1 -0.07 -0.06 -0.03 -0.11 -0.07 -0.05 -0.01 -0.02 -0.03 55 6 0.01 -0.03 0.00 -0.02 -0.01 -0.02 0.03 -0.03 0.01 56 6 0.02 -0.04 0.00 -0.00 0.01 -0.01 0.04 -0.08 -0.00 57 1 0.03 -0.04 0.01 0.01 0.02 -0.01 0.04 -0.09 0.02 58 1 0.01 -0.04 -0.00 -0.01 0.01 0.00 0.05 -0.08 -0.03 59 1 0.02 -0.05 -0.01 0.00 0.00 -0.02 0.04 -0.08 -0.00 60 6 0.05 -0.05 0.01 0.04 -0.04 -0.04 -0.02 -0.00 0.04 61 1 0.09 -0.04 0.04 0.10 -0.02 -0.01 -0.07 -0.02 -0.00 62 1 0.06 -0.10 -0.01 0.06 -0.10 -0.09 -0.04 0.05 0.09 63 1 0.04 -0.04 0.01 0.00 -0.05 -0.05 0.03 -0.00 0.05 64 6 -0.00 0.02 0.02 -0.03 0.05 0.01 0.03 -0.07 0.00 65 1 0.04 0.04 0.03 0.04 0.12 -0.00 -0.05 -0.18 0.07 66 1 -0.01 0.00 0.02 -0.05 -0.01 -0.00 0.02 0.05 0.03 67 1 -0.04 0.04 0.04 -0.11 0.09 0.07 0.13 -0.13 -0.10 68 6 0.04 -0.00 0.01 0.01 -0.00 0.02 -0.03 -0.03 -0.05 69 6 0.04 0.00 0.01 0.00 -0.01 -0.01 -0.02 -0.02 -0.03 70 1 0.04 -0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.02 -0.04 71 6 0.04 0.00 -0.00 0.00 -0.01 -0.03 -0.02 0.01 0.02 72 1 0.04 0.00 -0.01 0.00 -0.01 -0.06 -0.00 0.02 0.05 73 6 0.04 0.00 -0.00 0.01 -0.01 -0.02 -0.04 0.02 0.04 74 1 0.04 0.00 -0.01 0.01 -0.01 -0.04 -0.03 0.04 0.09 75 6 0.04 0.00 -0.00 0.01 -0.01 0.02 -0.05 0.01 0.00 76 1 0.04 0.00 -0.00 0.01 -0.01 0.03 -0.07 0.01 0.01 77 6 0.04 -0.00 0.01 0.01 -0.00 0.03 -0.05 -0.02 -0.05 78 1 0.04 -0.00 0.01 0.01 -0.00 0.05 -0.07 -0.03 -0.07 79 16 -0.09 0.17 0.01 0.09 -0.02 -0.01 0.10 0.01 0.01 19 20 21 A A A Frequencies -- 137.1888 149.8759 156.8745 Red. masses -- 5.2023 2.6983 4.4332 Frc consts -- 0.0577 0.0357 0.0643 IR Inten -- 3.0738 0.6759 0.8894 Atom AN X Y Z X Y Z X Y Z 1 28 -0.02 0.07 -0.05 -0.01 0.02 0.00 0.02 0.00 -0.01 2 16 -0.05 0.08 -0.06 -0.00 0.03 -0.00 -0.01 0.01 0.01 3 16 0.02 -0.03 -0.00 0.02 -0.01 0.01 -0.03 0.01 -0.01 4 16 -0.04 0.05 -0.04 -0.01 0.03 -0.00 -0.01 -0.02 0.00 5 16 0.03 0.12 -0.05 -0.00 0.04 0.01 0.01 -0.00 -0.01 6 7 -0.04 -0.05 0.01 -0.01 -0.01 -0.00 0.09 -0.11 -0.04 7 7 -0.00 -0.06 0.02 0.00 -0.01 0.01 -0.02 0.09 0.05 8 7 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.02 0.01 -0.05 9 7 -0.01 0.04 -0.05 -0.02 0.00 -0.01 -0.01 -0.04 -0.01 10 7 -0.02 -0.04 0.04 0.01 -0.01 0.00 -0.01 -0.02 0.14 11 7 0.05 -0.00 0.04 -0.08 -0.06 -0.03 -0.03 -0.02 0.12 12 5 -0.02 -0.04 0.03 -0.00 -0.01 -0.00 0.03 -0.04 -0.01 13 6 -0.03 -0.06 0.01 -0.01 -0.00 0.01 0.04 -0.00 -0.01 14 6 -0.03 -0.03 0.00 -0.00 -0.01 -0.01 0.07 -0.08 -0.02 15 1 -0.04 -0.01 -0.01 0.00 -0.01 -0.01 0.10 -0.14 -0.05 16 6 -0.01 -0.03 0.01 0.01 -0.01 -0.00 -0.00 0.05 0.03 17 1 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.04 0.10 0.06 18 6 0.08 -0.09 0.08 0.02 -0.01 0.01 -0.00 0.05 0.00 19 6 0.09 -0.16 0.12 0.02 -0.02 0.01 0.03 0.06 -0.03 20 1 0.07 -0.12 0.16 0.02 -0.02 0.02 0.06 0.01 -0.07 21 1 0.10 -0.16 0.07 0.02 -0.02 0.01 -0.00 0.05 0.00 22 1 0.08 -0.21 0.14 0.02 -0.02 0.01 0.05 0.13 -0.05 23 6 0.07 -0.08 0.06 0.01 -0.01 0.01 -0.03 -0.03 0.03 24 1 0.16 -0.09 0.13 0.03 -0.02 0.02 0.02 -0.08 -0.00 25 1 0.05 0.04 0.01 0.00 0.01 0.00 -0.05 -0.02 0.04 26 1 -0.01 -0.16 0.03 -0.01 -0.03 0.01 -0.08 -0.06 0.06 27 6 0.16 -0.01 0.12 0.03 0.00 0.02 0.04 0.07 -0.06 28 1 0.21 -0.07 0.08 0.04 -0.01 0.01 0.08 0.01 -0.13 29 1 0.24 0.04 0.15 0.05 0.02 0.03 0.08 0.17 -0.07 30 1 0.09 0.03 0.16 0.01 0.01 0.04 0.01 0.04 -0.02 31 6 -0.02 0.04 -0.05 -0.02 0.00 -0.01 -0.01 -0.01 -0.03 32 6 0.04 -0.05 0.03 -0.01 -0.02 0.01 -0.02 -0.02 -0.05 33 1 0.06 -0.09 0.07 0.00 -0.03 0.02 -0.03 -0.01 -0.06 34 6 0.03 -0.02 0.00 -0.01 -0.01 -0.00 -0.02 -0.04 -0.02 35 1 0.05 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.06 -0.01 36 6 0.01 0.00 -0.02 -0.00 -0.01 -0.02 -0.02 -0.04 -0.02 37 6 0.05 -0.01 0.01 -0.01 -0.03 -0.03 -0.02 -0.04 -0.03 38 1 0.07 -0.05 0.06 -0.01 -0.02 -0.03 -0.04 -0.02 -0.05 39 1 0.10 0.06 0.01 -0.01 -0.04 -0.03 -0.04 -0.07 -0.03 40 1 0.02 -0.01 -0.02 0.00 -0.03 -0.01 -0.00 -0.03 -0.01 41 6 -0.04 -0.04 -0.01 -0.01 -0.03 -0.03 -0.01 -0.03 -0.02 42 1 0.01 -0.09 -0.01 0.02 -0.06 -0.05 -0.01 -0.04 -0.03 43 1 -0.10 -0.06 -0.01 -0.06 -0.04 -0.02 -0.02 -0.04 -0.02 44 1 -0.04 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.03 -0.02 45 6 0.06 0.02 -0.02 0.02 -0.00 -0.03 -0.03 -0.04 -0.03 46 1 0.07 -0.03 0.07 0.03 -0.03 0.01 -0.04 -0.03 -0.03 47 1 -0.02 0.03 -0.08 -0.01 0.00 -0.05 -0.04 -0.04 -0.04 48 1 0.15 0.07 -0.06 0.06 0.02 -0.04 -0.03 -0.06 -0.04 49 6 0.05 0.00 0.06 -0.14 -0.09 -0.05 -0.01 -0.01 0.15 50 1 0.10 0.04 0.07 -0.27 -0.16 -0.10 -0.01 0.01 0.16 51 6 -0.06 -0.08 0.02 0.18 0.08 0.05 -0.02 -0.03 0.14 52 1 -0.12 -0.12 0.01 0.33 0.16 0.10 -0.02 -0.04 0.14 53 6 -0.01 -0.05 0.02 0.12 0.05 0.03 -0.03 -0.04 0.13 54 1 -0.03 -0.07 0.01 0.21 0.10 0.06 -0.03 -0.06 0.11 55 6 0.02 -0.01 0.01 -0.03 -0.04 -0.01 -0.03 0.05 0.01 56 6 -0.02 -0.00 0.00 0.02 -0.01 0.00 -0.12 0.20 0.02 57 1 -0.04 -0.00 -0.02 0.06 0.01 0.02 -0.15 0.24 -0.10 58 1 -0.01 -0.01 -0.00 -0.01 0.01 0.04 -0.14 0.21 0.07 59 1 -0.04 0.02 0.03 0.04 -0.04 -0.04 -0.16 0.24 0.08 60 6 -0.02 0.01 0.02 0.04 -0.08 -0.05 0.02 0.02 -0.08 61 1 -0.09 0.01 -0.08 0.18 -0.08 0.13 0.04 0.07 -0.16 62 1 -0.07 0.07 0.10 0.14 -0.20 -0.24 0.00 0.03 -0.04 63 1 0.07 -0.04 0.02 -0.14 -0.01 -0.07 0.06 -0.08 -0.09 64 6 0.04 -0.07 -0.04 -0.06 0.03 0.05 0.01 0.03 -0.07 65 1 -0.04 -0.15 -0.01 0.11 0.24 -0.08 0.04 0.12 -0.19 66 1 0.06 0.02 -0.01 -0.07 -0.22 -0.02 0.07 -0.10 -0.09 67 1 0.13 -0.12 -0.13 -0.25 0.14 0.28 -0.05 0.07 0.02 68 6 -0.02 -0.03 0.05 -0.00 -0.01 0.00 0.03 -0.02 -0.07 69 6 -0.01 -0.02 0.03 0.01 0.00 0.02 0.05 -0.01 -0.05 70 1 0.00 -0.03 0.04 0.03 -0.00 0.04 0.06 -0.02 -0.07 71 6 -0.01 -0.00 -0.02 0.01 0.02 0.02 0.05 0.00 0.02 72 1 0.00 0.00 -0.04 0.02 0.02 0.04 0.06 0.01 0.06 73 6 -0.03 0.01 -0.03 0.00 0.02 -0.01 0.04 0.01 0.06 74 1 -0.04 0.02 -0.08 0.00 0.03 -0.01 0.04 0.03 0.13 75 6 -0.05 -0.00 0.01 -0.01 0.01 -0.02 0.02 -0.00 -0.01 76 1 -0.06 0.00 -0.00 -0.02 0.02 -0.04 0.01 0.01 0.00 77 6 -0.05 -0.02 0.05 -0.01 -0.00 -0.01 0.02 -0.02 -0.07 78 1 -0.06 -0.03 0.06 -0.01 -0.01 -0.02 0.01 -0.02 -0.10 79 16 -0.06 0.04 -0.01 0.00 -0.01 0.00 -0.01 0.02 -0.00 22 23 24 A A A Frequencies -- 173.4108 185.2466 188.0773 Red. masses -- 4.0901 3.1817 5.7080 Frc consts -- 0.0725 0.0643 0.1190 IR Inten -- 1.3866 0.4940 2.2044 Atom AN X Y Z X Y Z X Y Z 1 28 -0.01 -0.10 -0.01 0.01 0.05 -0.01 -0.06 0.00 0.05 2 16 -0.02 0.01 0.09 0.07 -0.04 -0.07 -0.11 0.09 0.03 3 16 -0.04 -0.02 -0.00 0.00 0.04 0.02 0.06 -0.04 -0.01 4 16 -0.08 0.03 -0.03 -0.06 0.02 0.09 0.15 -0.01 -0.12 5 16 0.03 0.14 -0.07 -0.05 -0.00 0.02 0.02 -0.07 0.05 6 7 -0.01 -0.02 -0.02 -0.01 -0.04 -0.02 -0.01 -0.01 -0.01 7 7 0.01 -0.04 -0.02 -0.06 0.04 0.02 -0.06 0.05 0.02 8 7 0.01 0.02 -0.02 -0.00 0.03 -0.03 -0.06 0.06 0.01 9 7 0.07 -0.07 0.03 0.05 -0.04 0.02 0.01 -0.04 0.07 10 7 0.03 0.01 0.01 -0.00 -0.00 -0.01 0.07 0.04 -0.01 11 7 -0.02 -0.02 -0.00 0.01 -0.00 -0.02 0.00 0.01 -0.04 12 5 0.02 0.00 -0.01 -0.01 -0.00 -0.02 0.02 0.01 -0.00 13 6 0.01 -0.06 -0.03 -0.04 0.03 0.01 -0.05 0.05 0.01 14 6 -0.04 0.04 0.01 0.01 -0.09 -0.04 0.02 -0.10 -0.04 15 1 -0.06 0.09 0.03 0.04 -0.15 -0.06 0.06 -0.17 -0.06 16 6 -0.03 0.03 0.01 -0.02 -0.03 -0.02 -0.01 -0.05 -0.02 17 1 -0.04 0.06 0.02 -0.01 -0.05 -0.02 0.00 -0.08 -0.04 18 6 0.01 -0.04 -0.01 -0.02 0.00 0.03 -0.04 0.01 0.03 19 6 0.00 -0.03 0.00 -0.03 -0.03 0.05 -0.04 -0.03 0.06 20 1 -0.02 -0.01 0.01 -0.06 0.02 0.10 -0.04 -0.00 0.10 21 1 0.02 -0.02 -0.01 0.00 -0.03 -0.01 -0.05 -0.05 0.02 22 1 -0.01 -0.06 0.01 -0.03 -0.11 0.09 -0.05 -0.08 0.07 23 6 0.00 -0.01 -0.03 -0.03 -0.07 0.05 -0.04 -0.05 0.06 24 1 -0.04 0.02 -0.04 0.17 -0.15 0.13 0.19 -0.14 0.15 25 1 -0.01 -0.02 -0.02 -0.06 0.11 -0.03 -0.06 0.14 -0.04 26 1 0.03 0.01 -0.07 -0.21 -0.22 0.08 -0.23 -0.22 0.09 27 6 0.01 -0.03 0.01 0.05 0.04 -0.01 0.03 0.05 -0.01 28 1 0.01 -0.01 0.07 0.09 -0.07 -0.20 0.08 -0.06 -0.20 29 1 -0.03 -0.08 -0.00 0.19 0.23 0.02 0.18 0.24 0.03 30 1 0.04 -0.00 -0.03 -0.09 0.01 0.11 -0.11 0.01 0.12 31 6 0.05 -0.06 0.02 0.02 -0.01 0.00 -0.03 0.00 0.04 32 6 -0.02 0.10 -0.07 -0.02 0.07 -0.05 -0.06 0.08 -0.00 33 1 -0.06 0.18 -0.10 -0.04 0.12 -0.08 -0.09 0.14 -0.02 34 6 0.01 0.04 -0.04 0.01 0.03 -0.02 -0.02 0.02 0.04 35 1 0.01 0.07 -0.06 0.01 0.03 -0.03 -0.01 0.02 0.04 36 6 0.03 -0.02 0.04 0.03 -0.01 0.01 0.03 -0.04 0.02 37 6 0.04 0.02 0.05 0.04 0.02 0.02 -0.01 -0.07 -0.02 38 1 0.09 -0.07 0.13 0.07 -0.04 0.07 0.02 -0.10 -0.04 39 1 0.07 0.15 0.09 0.07 0.10 0.03 -0.03 -0.06 0.00 40 1 -0.03 0.01 -0.05 -0.00 0.01 -0.04 -0.04 -0.08 -0.04 41 6 0.05 0.06 0.07 0.07 0.05 0.01 0.08 0.04 0.03 42 1 -0.16 0.28 0.20 -0.09 0.22 0.10 0.00 0.15 0.02 43 1 0.36 0.17 0.05 0.31 0.14 -0.03 0.21 0.08 0.05 44 1 -0.03 -0.19 -0.01 0.03 -0.16 -0.03 0.08 -0.03 0.02 45 6 -0.07 -0.05 0.02 -0.04 -0.03 -0.01 0.02 -0.03 -0.03 46 1 -0.10 0.08 -0.27 -0.06 0.07 -0.23 0.02 0.01 -0.20 47 1 0.15 -0.04 0.19 0.14 -0.02 0.13 0.13 0.01 0.05 48 1 -0.34 -0.21 0.12 -0.25 -0.15 0.07 -0.11 -0.13 0.00 49 6 0.01 -0.00 0.00 0.00 -0.00 -0.02 0.06 0.04 -0.02 50 1 0.01 -0.00 0.00 -0.00 -0.00 -0.02 0.09 0.05 -0.01 51 6 0.02 0.01 0.01 0.00 -0.01 -0.02 0.02 0.02 -0.03 52 1 0.03 0.02 0.01 0.00 -0.01 -0.02 0.02 0.01 -0.03 53 6 -0.01 -0.01 0.00 0.01 -0.00 -0.02 -0.02 -0.01 -0.05 54 1 -0.03 -0.01 -0.00 0.01 -0.00 -0.02 -0.07 -0.03 -0.06 55 6 -0.01 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 56 6 -0.01 -0.00 0.00 0.02 -0.03 -0.01 0.03 -0.05 -0.01 57 1 -0.00 0.01 -0.00 0.02 -0.04 0.01 0.01 -0.09 0.01 58 1 -0.01 0.00 0.00 0.02 -0.03 -0.02 0.06 -0.08 -0.03 59 1 -0.01 -0.00 0.00 0.02 -0.04 -0.02 0.04 -0.03 -0.03 60 6 0.01 -0.02 -0.01 0.01 -0.01 0.01 -0.01 -0.00 0.01 61 1 0.04 -0.01 0.01 0.01 -0.01 0.02 -0.01 -0.02 0.05 62 1 0.03 -0.05 -0.04 0.01 -0.02 0.00 0.00 -0.01 -0.02 63 1 -0.01 -0.02 -0.01 0.00 0.00 0.01 -0.04 0.03 0.01 64 6 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.02 0.01 0.02 65 1 0.01 0.03 -0.00 -0.00 -0.02 0.01 -0.00 0.00 0.05 66 1 -0.02 -0.02 0.00 -0.00 0.01 0.00 -0.04 0.04 0.02 67 1 -0.04 0.02 0.04 0.02 -0.02 -0.01 -0.02 0.01 -0.00 68 6 0.03 -0.00 0.00 -0.02 0.00 -0.02 0.04 -0.02 -0.03 69 6 0.04 0.00 0.00 -0.02 0.00 -0.02 0.06 -0.01 -0.03 70 1 0.04 0.00 0.00 -0.03 0.00 -0.02 0.08 -0.02 -0.04 71 6 0.04 0.01 0.01 -0.02 0.00 0.01 0.06 0.02 0.01 72 1 0.04 0.01 0.01 -0.02 0.00 0.03 0.08 0.02 0.03 73 6 0.04 0.01 0.00 -0.02 0.00 0.02 0.05 0.02 0.03 74 1 0.04 0.01 0.00 -0.02 0.00 0.05 0.05 0.04 0.07 75 6 0.03 0.01 -0.01 -0.02 0.00 -0.01 0.03 0.01 -0.01 76 1 0.02 0.01 -0.02 -0.02 0.00 -0.01 0.01 0.02 -0.01 77 6 0.03 0.00 -0.01 -0.02 0.00 -0.03 0.03 -0.02 -0.04 78 1 0.03 0.00 -0.01 -0.02 0.00 -0.04 0.03 -0.02 -0.05 79 16 -0.02 0.06 0.03 0.06 -0.06 0.03 -0.09 0.04 -0.07 25 26 27 A A A Frequencies -- 190.3343 204.6155 208.2743 Red. masses -- 5.3563 3.4554 4.5101 Frc consts -- 0.1143 0.0852 0.1153 IR Inten -- 2.5644 1.9973 0.7038 Atom AN X Y Z X Y Z X Y Z 1 28 -0.07 -0.02 0.00 0.02 0.08 -0.01 0.03 -0.03 0.01 2 16 0.07 -0.05 -0.01 -0.02 0.05 -0.08 -0.02 -0.03 0.03 3 16 0.05 0.00 0.01 -0.03 0.06 -0.02 -0.10 0.07 -0.05 4 16 -0.06 0.06 0.04 0.01 -0.07 0.07 -0.03 -0.11 0.06 5 16 -0.07 0.03 0.06 0.07 -0.02 0.00 0.16 0.08 -0.03 6 7 -0.04 -0.02 -0.05 -0.01 0.04 0.03 0.01 -0.01 0.02 7 7 -0.02 -0.06 -0.06 0.03 -0.05 -0.01 -0.03 0.02 0.03 8 7 -0.05 0.06 -0.03 -0.04 0.02 0.01 0.02 -0.04 0.02 9 7 -0.04 0.01 0.02 -0.02 -0.05 0.04 -0.02 0.01 -0.01 10 7 0.11 0.08 0.02 0.05 0.02 0.03 -0.00 0.03 -0.04 11 7 -0.03 0.02 -0.01 0.01 -0.01 0.00 -0.01 0.05 -0.04 12 5 0.05 0.01 -0.02 0.00 -0.00 0.02 0.01 0.00 0.00 13 6 -0.03 -0.07 -0.06 0.01 -0.01 0.01 0.00 0.01 0.02 14 6 -0.09 0.05 -0.01 -0.03 0.08 0.05 0.02 -0.07 0.01 15 1 -0.11 0.10 0.01 -0.06 0.13 0.08 0.04 -0.11 0.02 16 6 -0.07 0.02 -0.03 -0.01 0.02 0.02 -0.00 -0.05 0.01 17 1 -0.08 0.05 -0.02 -0.01 0.03 0.03 -0.00 -0.07 0.01 18 6 -0.00 -0.05 -0.01 0.02 -0.03 0.00 -0.02 -0.01 0.03 19 6 -0.04 -0.11 0.06 0.02 -0.02 -0.01 -0.04 -0.01 0.05 20 1 -0.03 -0.06 0.13 0.07 -0.08 -0.05 -0.09 0.06 0.09 21 1 -0.04 -0.12 0.04 -0.02 -0.03 0.04 0.01 0.02 0.01 22 1 -0.08 -0.17 0.07 0.03 0.06 -0.04 -0.07 -0.09 0.08 23 6 0.02 0.01 -0.02 0.03 0.03 -0.02 -0.04 -0.07 0.05 24 1 0.05 0.04 0.05 -0.18 0.11 -0.11 0.21 -0.16 0.16 25 1 0.03 0.08 -0.07 0.07 -0.18 0.07 -0.08 0.16 -0.04 26 1 -0.01 -0.02 -0.05 0.22 0.20 -0.02 -0.25 -0.26 0.06 27 6 0.01 -0.02 0.04 -0.04 -0.06 0.04 0.02 0.01 0.01 28 1 0.02 0.01 0.14 -0.08 0.07 0.27 0.04 -0.10 -0.22 29 1 -0.03 -0.10 0.04 -0.20 -0.27 0.01 0.19 0.20 0.06 30 1 0.05 0.04 -0.01 0.12 0.00 -0.10 -0.15 -0.04 0.17 31 6 -0.05 0.06 -0.02 -0.03 -0.03 0.03 0.01 -0.02 0.01 32 6 -0.03 -0.03 0.01 -0.07 0.07 -0.02 0.01 -0.05 0.02 33 1 -0.02 -0.06 0.02 -0.10 0.12 -0.05 0.02 -0.07 0.02 34 6 -0.02 -0.06 0.05 -0.05 0.03 0.00 -0.01 -0.01 -0.00 35 1 -0.00 -0.11 0.08 -0.05 0.06 -0.01 -0.02 -0.01 -0.01 36 6 -0.03 -0.01 -0.02 -0.01 -0.06 0.00 -0.03 0.01 -0.01 37 6 -0.07 -0.04 -0.05 -0.04 -0.09 -0.02 -0.04 0.01 -0.02 38 1 -0.09 0.01 -0.13 -0.03 -0.09 -0.06 -0.07 0.05 -0.05 39 1 -0.12 -0.12 -0.06 -0.07 -0.12 -0.02 -0.06 -0.05 -0.03 40 1 -0.04 -0.04 -0.00 -0.04 -0.10 -0.01 0.00 0.02 0.02 41 6 -0.01 -0.02 -0.04 0.02 -0.02 0.00 -0.04 -0.03 -0.02 42 1 0.13 -0.14 -0.16 -0.07 0.08 0.05 0.07 -0.14 -0.09 43 1 -0.19 -0.09 -0.02 0.15 0.04 -0.01 -0.20 -0.09 -0.01 44 1 0.07 0.14 0.03 -0.01 -0.13 -0.02 -0.00 0.10 0.02 45 6 0.00 0.01 -0.02 -0.03 -0.06 -0.04 -0.01 0.01 0.00 46 1 0.01 -0.04 0.12 -0.04 0.02 -0.28 -0.01 -0.04 0.14 47 1 -0.11 -0.00 -0.11 0.13 -0.01 0.08 -0.12 -0.01 -0.08 48 1 0.14 0.07 -0.07 -0.23 -0.19 0.02 0.12 0.08 -0.05 49 6 0.10 0.08 0.02 0.05 0.02 0.02 -0.00 0.05 -0.05 50 1 0.17 0.10 0.04 0.08 0.04 0.04 0.01 0.05 -0.05 51 6 -0.00 0.04 -0.01 0.02 -0.01 0.01 -0.00 0.04 -0.04 52 1 -0.04 0.04 -0.03 0.01 -0.01 0.01 -0.01 0.04 -0.05 53 6 -0.10 -0.01 -0.03 -0.01 -0.02 -0.00 -0.00 0.05 -0.05 54 1 -0.20 -0.06 -0.05 -0.04 -0.04 -0.01 0.00 0.05 -0.05 55 6 -0.03 0.03 0.00 0.00 -0.01 -0.00 -0.02 0.04 -0.00 56 6 -0.04 0.03 -0.00 -0.02 -0.01 -0.01 -0.00 -0.02 -0.01 57 1 -0.08 0.00 -0.02 -0.06 -0.04 -0.03 -0.02 -0.05 0.02 58 1 0.01 0.00 -0.00 0.02 -0.04 -0.01 0.01 -0.03 -0.05 59 1 -0.05 0.08 0.02 -0.03 0.04 0.02 0.00 -0.02 -0.02 60 6 -0.01 0.02 0.00 0.01 -0.02 -0.00 -0.06 0.07 0.04 61 1 -0.00 0.03 0.01 0.04 -0.02 0.04 -0.07 0.02 0.11 62 1 -0.01 0.01 -0.00 0.03 -0.04 -0.04 -0.03 0.07 0.00 63 1 -0.02 0.02 0.00 -0.03 0.00 -0.01 -0.11 0.14 0.05 64 6 -0.03 0.06 0.01 0.00 -0.01 -0.00 -0.04 0.08 0.04 65 1 0.00 0.09 0.02 0.05 0.07 -0.07 0.02 0.13 0.03 66 1 -0.05 0.05 0.01 0.01 -0.12 -0.03 -0.07 0.03 0.02 67 1 -0.07 0.08 0.03 -0.06 0.03 0.09 -0.10 0.11 0.10 68 6 0.10 -0.04 -0.01 0.01 -0.03 0.02 0.02 0.01 0.01 69 6 0.15 -0.02 -0.02 0.03 -0.02 0.02 0.02 0.01 0.01 70 1 0.19 -0.04 -0.04 0.05 -0.03 0.03 0.02 0.01 0.02 71 6 0.16 0.02 -0.01 0.03 0.01 0.01 0.02 0.00 -0.00 72 1 0.17 0.03 -0.01 0.05 0.02 0.01 0.02 -0.01 -0.01 73 6 0.14 0.04 0.01 0.01 0.02 -0.01 0.03 -0.01 -0.01 74 1 0.14 0.06 0.03 0.01 0.04 -0.03 0.03 -0.01 -0.03 75 6 0.10 0.01 -0.00 -0.01 0.01 -0.01 0.04 -0.00 0.00 76 1 0.06 0.03 0.01 -0.04 0.02 -0.02 0.04 -0.00 0.00 77 6 0.10 -0.03 -0.02 -0.01 -0.02 0.01 0.04 0.01 0.01 78 1 0.09 -0.04 -0.02 -0.03 -0.03 0.02 0.04 0.01 0.02 79 16 0.07 -0.04 0.03 -0.01 -0.04 -0.06 0.01 -0.01 -0.08 28 29 30 A A A Frequencies -- 220.4984 221.9742 227.8762 Red. masses -- 5.6112 2.0156 1.9832 Frc consts -- 0.1607 0.0585 0.0607 IR Inten -- 2.2549 0.6284 0.5237 Atom AN X Y Z X Y Z X Y Z 1 28 -0.08 -0.05 0.02 -0.03 -0.01 -0.01 0.00 0.01 0.03 2 16 -0.04 -0.01 -0.01 0.00 0.01 0.01 -0.03 -0.01 -0.00 3 16 0.01 0.07 -0.04 0.02 0.00 0.00 0.01 0.01 -0.02 4 16 -0.01 -0.05 0.08 0.01 -0.00 0.01 -0.00 -0.00 0.01 5 16 0.08 0.06 0.13 -0.00 -0.02 0.00 -0.00 0.02 0.08 6 7 -0.01 0.00 -0.05 -0.02 0.06 0.02 0.01 -0.02 -0.00 7 7 0.02 -0.01 -0.07 0.02 0.01 -0.03 -0.00 -0.01 0.02 8 7 -0.03 0.07 -0.01 0.00 -0.05 0.04 0.01 -0.02 -0.01 9 7 0.02 0.03 0.03 -0.03 0.01 -0.03 -0.00 0.02 -0.04 10 7 0.01 -0.03 0.05 -0.00 -0.00 0.01 -0.04 -0.01 -0.02 11 7 0.01 -0.07 0.05 -0.00 -0.00 0.02 -0.03 0.00 -0.01 12 5 -0.01 0.02 -0.01 0.00 -0.00 0.02 0.01 -0.01 -0.02 13 6 0.00 -0.02 -0.07 -0.01 0.04 -0.00 0.01 -0.02 0.00 14 6 -0.03 0.05 -0.05 0.00 0.02 0.00 -0.00 0.01 0.01 15 1 -0.05 0.08 -0.05 0.00 0.03 0.01 -0.01 0.01 0.02 16 6 -0.01 0.03 -0.05 0.03 -0.02 -0.03 -0.01 0.02 0.02 17 1 -0.01 0.04 -0.05 0.04 -0.07 -0.05 -0.02 0.04 0.03 18 6 0.01 0.02 -0.06 0.02 0.03 -0.04 -0.01 -0.02 0.01 19 6 -0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.01 0.00 20 1 -0.07 0.10 0.03 -0.10 0.14 0.03 0.02 -0.03 -0.01 21 1 0.06 0.02 -0.12 0.09 0.06 -0.13 -0.01 -0.02 0.02 22 1 -0.02 -0.12 0.02 -0.00 -0.11 0.04 0.01 0.01 -0.00 23 6 0.05 0.10 -0.08 0.05 0.07 -0.04 -0.03 -0.04 0.02 24 1 0.17 0.11 0.07 0.19 0.06 0.10 -0.12 -0.04 -0.07 25 1 0.05 0.26 -0.19 0.05 0.24 -0.16 -0.03 -0.15 0.09 26 1 -0.06 -0.01 -0.12 -0.07 -0.05 -0.07 0.05 0.03 0.03 27 6 0.02 0.03 -0.05 0.02 0.02 -0.05 -0.03 -0.02 0.03 28 1 0.03 0.01 -0.10 0.02 -0.06 -0.24 -0.04 0.03 0.14 29 1 0.07 0.08 -0.03 0.16 0.17 -0.00 -0.11 -0.12 0.00 30 1 -0.02 0.03 -0.01 -0.11 -0.04 0.08 0.05 0.01 -0.05 31 6 -0.02 0.07 -0.00 -0.02 -0.02 -0.00 -0.01 0.02 -0.03 32 6 0.01 0.03 0.04 0.01 -0.05 0.04 0.04 -0.06 0.02 33 1 0.01 0.04 0.05 0.03 -0.07 0.07 0.06 -0.09 0.04 34 6 0.04 -0.01 0.05 -0.01 0.00 -0.01 0.02 -0.02 -0.00 35 1 0.06 -0.05 0.08 -0.00 0.03 -0.02 0.03 -0.02 -0.00 36 6 0.04 0.05 0.03 -0.02 -0.01 -0.03 0.01 0.01 -0.03 37 6 0.04 0.05 0.03 0.00 -0.03 -0.01 0.05 0.01 0.01 38 1 0.03 0.06 0.03 0.10 -0.18 0.09 0.14 -0.14 0.14 39 1 0.04 0.03 0.02 0.08 0.16 0.03 0.14 0.21 0.04 40 1 0.05 0.05 0.05 -0.14 -0.07 -0.12 -0.08 -0.02 -0.11 41 6 0.07 0.09 0.03 -0.07 -0.06 -0.03 -0.04 -0.03 -0.02 42 1 0.10 0.09 -0.04 -0.20 0.04 0.15 -0.18 0.08 0.15 43 1 0.05 0.07 0.07 0.10 0.02 -0.11 0.16 0.06 -0.10 44 1 0.12 0.15 0.07 -0.17 -0.27 -0.11 -0.13 -0.25 -0.11 45 6 0.06 0.06 0.05 -0.02 -0.01 -0.04 0.01 0.01 -0.03 46 1 0.07 -0.00 0.20 -0.01 0.04 -0.24 0.02 0.04 -0.14 47 1 -0.04 0.04 -0.03 0.14 0.03 0.09 0.10 0.03 0.03 48 1 0.19 0.14 0.01 -0.20 -0.10 0.03 -0.08 -0.04 0.01 49 6 0.01 -0.06 0.06 0.00 -0.01 0.02 -0.07 -0.02 -0.03 50 1 0.01 -0.06 0.05 0.01 -0.01 0.02 -0.10 -0.05 -0.04 51 6 0.02 -0.04 0.05 -0.01 0.00 0.01 -0.00 0.02 -0.01 52 1 0.02 -0.05 0.06 -0.02 0.00 0.00 0.03 0.04 -0.00 53 6 0.01 -0.05 0.05 -0.01 -0.00 0.02 0.00 0.02 -0.00 54 1 0.01 -0.05 0.06 -0.02 -0.00 0.02 0.03 0.04 0.01 55 6 0.03 -0.06 0.00 -0.00 0.01 0.01 -0.01 0.02 0.00 56 6 -0.00 0.00 0.01 -0.02 0.03 0.01 0.02 0.03 0.01 57 1 0.02 0.04 -0.03 -0.03 0.04 -0.01 0.15 0.10 0.06 58 1 -0.03 0.02 0.03 -0.02 0.04 0.02 -0.09 0.09 0.03 59 1 -0.01 -0.00 0.02 -0.03 0.04 0.02 0.05 -0.10 -0.04 60 6 0.10 -0.11 -0.04 -0.00 0.00 -0.00 -0.01 0.02 -0.00 61 1 0.14 -0.04 -0.10 -0.01 0.01 -0.04 -0.10 0.04 -0.18 62 1 0.08 -0.15 -0.02 -0.01 0.02 0.02 -0.10 0.09 0.15 63 1 0.14 -0.18 -0.05 0.02 -0.02 -0.00 0.15 -0.07 0.01 64 6 0.06 -0.12 -0.04 0.00 0.00 -0.00 -0.02 0.03 0.01 65 1 -0.01 -0.16 -0.08 0.00 0.01 -0.02 -0.12 -0.14 0.18 66 1 0.08 -0.11 -0.04 0.01 -0.01 -0.01 -0.03 0.29 0.07 67 1 0.11 -0.15 -0.07 -0.00 0.01 0.01 0.10 -0.04 -0.20 68 6 -0.04 0.02 -0.04 0.01 -0.02 0.07 0.02 0.01 -0.04 69 6 -0.06 0.01 -0.03 0.03 -0.01 0.08 0.02 0.01 -0.05 70 1 -0.08 0.02 -0.04 0.04 -0.01 0.12 0.02 0.01 -0.07 71 6 -0.07 -0.00 -0.01 0.03 0.00 0.01 0.02 -0.00 -0.01 72 1 -0.07 -0.01 0.00 0.03 0.00 -0.02 0.01 -0.01 -0.01 73 6 -0.06 -0.01 0.02 0.02 0.00 -0.06 0.04 -0.01 0.03 74 1 -0.06 -0.01 0.06 0.02 0.01 -0.15 0.04 -0.01 0.08 75 6 -0.04 0.00 -0.00 0.01 -0.00 0.01 0.04 -0.01 0.00 76 1 -0.03 -0.00 0.01 -0.00 0.00 -0.01 0.04 -0.01 0.02 77 6 -0.04 0.02 -0.03 0.01 -0.01 0.08 0.03 0.00 -0.04 78 1 -0.04 0.02 -0.04 0.00 -0.01 0.11 0.04 0.01 -0.06 79 16 0.00 -0.04 -0.12 0.02 -0.01 -0.00 -0.02 -0.01 -0.04 31 32 33 A A A Frequencies -- 230.1371 236.3537 248.9594 Red. masses -- 1.4436 2.6241 6.1736 Frc consts -- 0.0450 0.0864 0.2254 IR Inten -- 0.1965 0.1990 1.9594 Atom AN X Y Z X Y Z X Y Z 1 28 0.01 0.01 -0.01 0.07 0.05 0.03 0.06 0.05 0.04 2 16 0.00 0.02 -0.00 0.00 -0.04 0.03 -0.00 -0.10 0.07 3 16 -0.01 -0.00 0.01 -0.03 -0.02 -0.01 -0.03 -0.01 -0.04 4 16 -0.00 -0.00 0.00 0.01 -0.00 -0.05 0.02 -0.02 -0.06 5 16 0.01 -0.01 -0.03 -0.02 0.00 0.03 -0.01 0.03 0.11 6 7 -0.00 0.01 0.00 0.02 0.02 0.02 0.04 -0.12 -0.08 7 7 -0.00 -0.01 -0.02 0.01 -0.05 -0.04 -0.00 0.01 0.00 8 7 -0.00 -0.00 0.01 0.01 -0.02 0.01 -0.05 0.15 -0.16 9 7 -0.01 -0.02 0.03 -0.01 -0.00 0.01 0.00 -0.02 -0.03 10 7 -0.01 -0.00 0.01 -0.02 -0.01 -0.01 0.07 0.05 0.03 11 7 -0.04 -0.03 -0.00 0.02 -0.00 0.02 -0.01 -0.01 -0.03 12 5 0.00 0.01 0.01 0.00 0.01 -0.01 -0.00 0.03 -0.02 13 6 0.00 0.00 -0.01 0.04 -0.04 -0.02 0.03 -0.07 -0.04 14 6 -0.01 0.01 0.01 -0.05 0.09 0.07 0.02 -0.04 -0.05 15 1 -0.02 0.02 0.02 -0.08 0.15 0.12 0.02 -0.04 -0.06 16 6 -0.01 -0.00 -0.00 -0.05 0.04 0.03 -0.01 0.04 -0.01 17 1 -0.01 -0.01 -0.01 -0.08 0.04 0.04 -0.03 0.10 0.02 18 6 0.00 -0.00 -0.01 -0.01 -0.04 -0.03 -0.00 0.01 -0.00 19 6 -0.02 -0.01 0.01 -0.06 -0.05 0.03 0.01 0.02 -0.01 20 1 -0.03 0.02 0.05 -0.24 0.17 0.18 0.02 -0.00 -0.03 21 1 0.00 -0.01 -0.01 0.09 0.01 -0.15 -0.01 0.01 0.00 22 1 -0.03 -0.06 0.03 -0.12 -0.34 0.15 0.01 0.05 -0.02 23 6 0.02 0.02 -0.01 0.02 0.02 -0.04 -0.02 -0.01 -0.00 24 1 0.10 0.01 0.06 0.28 -0.01 0.17 -0.01 -0.02 -0.02 25 1 0.02 0.11 -0.07 0.00 0.32 -0.21 -0.03 -0.01 0.01 26 1 -0.05 -0.05 -0.02 -0.20 -0.20 -0.09 -0.03 -0.01 0.01 27 6 0.01 0.00 -0.00 -0.03 -0.05 -0.01 0.01 0.02 -0.01 28 1 0.02 -0.02 -0.05 -0.04 -0.08 -0.11 0.02 0.04 0.06 29 1 0.05 0.04 0.01 0.05 0.01 0.02 -0.04 -0.01 -0.03 30 1 -0.03 -0.01 0.03 -0.10 -0.07 0.06 0.05 0.05 -0.06 31 6 0.01 -0.02 0.03 0.01 -0.00 0.01 -0.02 0.11 -0.10 32 6 -0.03 0.03 -0.02 -0.00 -0.02 -0.00 -0.01 0.02 -0.10 33 1 -0.05 0.06 -0.05 -0.00 -0.02 -0.01 -0.01 0.01 -0.11 34 6 -0.03 0.02 -0.01 -0.02 -0.00 0.00 0.03 -0.09 -0.01 35 1 -0.04 0.03 -0.01 -0.03 0.01 -0.00 0.06 -0.19 0.06 36 6 -0.01 -0.02 0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 37 6 -0.04 -0.03 -0.02 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 38 1 -0.10 0.07 -0.11 0.02 -0.06 -0.00 -0.00 -0.03 0.01 39 1 -0.11 -0.16 -0.04 0.00 0.03 -0.00 0.01 0.03 -0.01 40 1 0.04 -0.01 0.06 -0.05 -0.03 -0.04 -0.01 -0.01 -0.04 41 6 0.02 0.01 0.01 0.00 -0.01 -0.02 -0.03 -0.07 -0.04 42 1 0.10 -0.06 -0.10 0.02 -0.02 -0.03 -0.02 -0.10 -0.00 43 1 -0.09 -0.04 0.05 -0.01 -0.01 -0.02 -0.04 -0.07 -0.08 44 1 0.08 0.14 0.06 0.02 0.00 -0.01 -0.04 -0.10 -0.05 45 6 -0.02 -0.02 0.01 0.00 -0.00 -0.02 -0.08 -0.05 -0.05 46 1 -0.02 -0.02 0.03 0.01 0.01 -0.08 -0.13 0.01 -0.03 47 1 -0.03 -0.02 -0.01 0.04 0.01 0.01 -0.13 -0.08 -0.09 48 1 0.01 -0.02 -0.00 -0.04 -0.03 -0.00 -0.07 -0.11 -0.09 49 6 -0.06 -0.03 -0.01 0.00 -0.01 0.01 0.05 0.04 0.01 50 1 -0.09 -0.05 -0.02 0.01 -0.01 0.01 0.07 0.06 0.02 51 6 0.02 0.02 0.02 -0.02 -0.01 -0.00 0.05 0.01 0.01 52 1 0.07 0.04 0.03 -0.03 -0.01 -0.01 0.06 -0.00 0.02 53 6 -0.01 -0.00 0.01 0.01 0.00 0.01 -0.02 -0.02 -0.03 54 1 -0.01 0.00 0.02 0.02 0.01 0.02 -0.07 -0.06 -0.05 55 6 -0.01 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.02 -0.02 56 6 0.03 0.03 0.02 -0.02 0.00 0.00 0.03 -0.05 -0.02 57 1 0.19 0.13 0.06 -0.06 -0.02 -0.03 0.03 -0.07 0.02 58 1 -0.11 0.11 0.05 0.02 -0.02 0.00 0.04 -0.06 -0.03 59 1 0.06 -0.12 -0.05 -0.03 0.05 0.03 0.04 -0.06 -0.04 60 6 0.03 -0.03 -0.03 0.01 -0.00 0.00 0.03 -0.04 -0.02 61 1 -0.05 0.04 -0.27 0.04 -0.02 0.08 0.10 -0.03 0.06 62 1 -0.08 0.04 0.18 0.05 -0.04 -0.07 0.07 -0.10 -0.09 63 1 0.25 -0.18 -0.02 -0.07 0.04 -0.00 -0.03 -0.01 -0.03 64 6 -0.01 -0.00 0.00 0.02 -0.03 -0.01 -0.01 -0.01 0.00 65 1 -0.17 -0.25 0.23 0.06 0.06 -0.10 -0.06 -0.10 0.09 66 1 -0.03 0.35 0.09 0.03 -0.16 -0.04 -0.03 0.12 0.03 67 1 0.18 -0.12 -0.30 -0.03 0.01 0.09 0.05 -0.05 -0.10 68 6 0.01 0.02 0.02 -0.01 0.02 -0.07 -0.02 0.05 0.14 69 6 0.01 0.02 0.02 -0.02 0.01 -0.08 -0.06 0.04 0.20 70 1 -0.00 0.02 0.03 -0.04 0.02 -0.11 -0.09 0.06 0.29 71 6 0.01 0.00 0.01 -0.02 -0.00 -0.02 -0.06 0.00 0.04 72 1 -0.00 -0.00 0.00 -0.04 -0.01 -0.01 -0.07 -0.00 0.02 73 6 0.02 -0.00 -0.02 -0.01 -0.01 0.05 -0.06 -0.01 -0.14 74 1 0.02 -0.02 -0.04 -0.01 -0.02 0.14 -0.06 -0.04 -0.36 75 6 0.03 0.00 -0.00 0.01 0.00 -0.00 -0.02 0.01 0.02 76 1 0.03 -0.00 -0.01 0.02 -0.01 0.02 0.00 -0.00 -0.02 77 6 0.03 0.02 0.02 0.00 0.02 -0.07 -0.02 0.05 0.18 78 1 0.04 0.02 0.03 0.01 0.02 -0.10 -0.01 0.05 0.25 79 16 0.00 0.00 0.01 -0.02 0.03 0.02 -0.02 0.03 -0.00 34 35 36 A A A Frequencies -- 250.6256 255.1841 267.4657 Red. masses -- 4.4695 3.0967 2.3588 Frc consts -- 0.1654 0.1188 0.0994 IR Inten -- 1.9828 0.2923 0.1349 Atom AN X Y Z X Y Z X Y Z 1 28 0.02 -0.03 0.01 -0.04 0.01 -0.02 0.01 0.04 0.02 2 16 -0.05 0.08 -0.05 0.03 -0.03 0.03 0.01 -0.04 0.04 3 16 0.06 0.01 0.00 -0.01 -0.00 0.00 -0.03 -0.00 -0.01 4 16 -0.03 0.04 0.03 0.01 -0.01 -0.00 0.02 -0.02 -0.02 5 16 -0.06 0.01 0.10 0.04 -0.00 -0.07 0.02 0.01 0.01 6 7 0.02 -0.03 -0.02 0.00 0.01 -0.00 -0.02 -0.02 -0.05 7 7 -0.00 -0.01 -0.01 -0.03 0.01 -0.00 -0.04 0.01 -0.04 8 7 0.07 -0.07 -0.01 -0.01 0.02 0.02 0.03 -0.04 0.00 9 7 0.02 -0.04 -0.00 -0.04 0.03 0.02 -0.01 0.02 0.03 10 7 -0.12 -0.08 -0.05 -0.01 0.00 0.02 -0.05 -0.04 -0.05 11 7 0.04 0.02 0.02 0.01 -0.01 0.01 0.01 0.00 0.01 12 5 0.02 0.01 -0.01 0.00 0.06 0.01 0.00 -0.03 -0.03 13 6 0.01 -0.02 -0.02 -0.02 0.02 -0.01 -0.03 0.01 -0.03 14 6 -0.00 -0.01 -0.01 0.01 -0.04 -0.01 -0.01 -0.04 -0.06 15 1 -0.00 -0.01 0.00 0.02 -0.06 -0.01 -0.00 -0.06 -0.07 16 6 -0.01 0.01 -0.00 -0.01 -0.02 -0.01 -0.03 -0.00 -0.05 17 1 -0.03 0.03 0.01 -0.01 -0.03 -0.01 -0.03 0.02 -0.04 18 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.01 -0.02 19 6 -0.01 -0.01 0.01 -0.01 -0.05 0.04 -0.02 -0.07 0.03 20 1 0.02 -0.03 0.01 0.10 -0.14 0.02 0.15 -0.19 0.04 21 1 -0.03 -0.02 0.03 -0.12 -0.10 0.13 -0.17 -0.16 0.14 22 1 -0.01 0.01 -0.01 -0.02 0.06 -0.02 -0.04 0.05 -0.05 23 6 0.00 0.00 -0.00 -0.02 -0.02 0.01 -0.01 0.04 -0.04 24 1 0.04 -0.00 0.02 -0.12 -0.02 -0.07 -0.04 0.07 -0.02 25 1 -0.00 0.04 -0.02 -0.03 -0.13 0.08 -0.01 0.06 -0.05 26 1 -0.03 -0.03 -0.00 0.05 0.05 0.03 0.01 0.05 -0.08 27 6 0.00 0.01 0.01 0.02 0.02 0.01 0.05 0.06 -0.04 28 1 0.01 0.02 0.06 0.04 0.04 0.11 0.11 0.10 0.17 29 1 -0.02 -0.03 0.00 -0.05 -0.04 -0.02 -0.11 -0.05 -0.11 30 1 0.03 0.03 -0.02 0.08 0.06 -0.06 0.20 0.14 -0.20 31 6 0.06 -0.07 0.02 -0.03 0.05 0.01 0.02 -0.00 0.03 32 6 -0.01 0.01 -0.08 -0.00 -0.04 0.05 0.00 -0.03 -0.01 33 1 -0.03 0.04 -0.12 0.01 -0.07 0.06 0.00 -0.04 -0.02 34 6 -0.04 0.03 -0.07 -0.01 -0.02 0.05 -0.04 0.01 -0.01 35 1 -0.09 0.07 -0.10 -0.01 -0.03 0.06 -0.07 0.03 -0.02 36 6 0.00 -0.03 0.00 -0.03 0.01 0.00 0.01 0.02 0.02 37 6 -0.01 -0.01 -0.01 -0.07 -0.07 -0.03 -0.03 -0.04 -0.01 38 1 -0.14 0.18 -0.11 0.07 -0.23 -0.02 0.03 -0.09 -0.04 39 1 -0.08 -0.24 -0.06 -0.05 0.07 0.02 -0.04 -0.03 0.00 40 1 0.17 0.04 0.13 -0.24 -0.13 -0.13 -0.09 -0.07 -0.01 41 6 0.01 -0.02 -0.00 -0.05 -0.01 0.00 0.04 0.07 0.04 42 1 0.07 -0.07 -0.06 -0.07 -0.01 0.04 0.00 0.13 0.00 43 1 -0.06 -0.06 0.02 -0.03 -0.00 -0.01 0.09 0.09 0.08 44 1 0.05 0.06 0.03 -0.07 -0.04 -0.02 0.04 0.08 0.04 45 6 -0.05 -0.05 -0.01 0.03 0.03 -0.01 0.08 0.04 0.04 46 1 -0.08 -0.02 0.04 0.07 0.04 -0.23 0.13 -0.00 -0.04 47 1 -0.09 -0.07 -0.05 0.21 0.09 0.13 0.16 0.06 0.11 48 1 -0.01 -0.06 -0.04 -0.15 -0.04 0.07 0.01 0.06 0.09 49 6 -0.05 -0.04 -0.02 0.00 -0.00 0.02 -0.04 -0.04 -0.03 50 1 -0.05 -0.05 -0.02 0.01 0.00 0.02 -0.05 -0.06 -0.03 51 6 -0.09 -0.05 -0.03 -0.01 -0.01 0.01 -0.04 -0.01 -0.03 52 1 -0.14 -0.07 -0.05 -0.01 -0.03 0.02 -0.05 0.01 -0.04 53 6 0.03 0.01 0.02 0.00 -0.01 0.01 0.02 0.02 0.01 54 1 0.09 0.05 0.04 -0.00 -0.01 0.01 0.05 0.05 0.03 55 6 0.02 0.01 0.01 0.02 -0.03 -0.00 0.00 0.01 0.01 56 6 -0.01 0.01 0.00 0.01 -0.02 -0.00 -0.02 0.04 0.01 57 1 -0.09 -0.03 -0.04 -0.03 -0.05 -0.02 0.01 0.07 -0.01 58 1 0.04 -0.03 -0.00 0.04 -0.04 -0.01 -0.06 0.06 0.02 59 1 -0.03 0.08 0.04 0.00 0.02 0.01 -0.03 0.01 0.02 60 6 -0.03 0.04 0.03 0.06 -0.05 -0.01 -0.03 0.03 0.02 61 1 -0.03 -0.01 0.13 0.17 -0.04 0.13 -0.16 0.04 -0.19 62 1 0.02 0.04 -0.05 0.13 -0.15 -0.14 -0.14 0.14 0.22 63 1 -0.12 0.11 0.03 -0.07 0.01 -0.02 0.17 -0.07 0.04 64 6 0.04 -0.03 -0.02 0.03 -0.08 -0.03 0.00 0.01 0.01 65 1 0.11 0.12 -0.20 -0.02 -0.11 -0.05 0.10 0.16 -0.12 66 1 0.08 -0.27 -0.07 0.04 -0.08 -0.02 0.02 -0.20 -0.04 67 1 -0.05 0.03 0.16 0.08 -0.10 -0.03 -0.11 0.08 0.18 68 6 0.04 0.13 0.06 0.01 0.16 -0.02 0.01 -0.04 0.03 69 6 -0.01 0.10 0.07 -0.06 0.12 -0.03 0.03 -0.03 0.04 70 1 -0.06 0.13 0.11 -0.13 0.16 -0.04 0.05 -0.04 0.06 71 6 -0.01 -0.00 0.01 -0.06 0.01 -0.02 0.03 -0.01 0.01 72 1 -0.08 -0.04 -0.01 -0.14 -0.04 -0.02 0.05 0.01 0.01 73 6 0.07 -0.05 -0.05 0.03 -0.04 0.02 0.01 0.01 -0.03 74 1 0.07 -0.12 -0.14 0.03 -0.12 0.05 0.00 0.02 -0.08 75 6 0.14 -0.00 0.02 0.11 0.01 0.01 -0.02 -0.01 0.00 76 1 0.20 -0.03 0.00 0.18 -0.03 0.02 -0.04 0.00 -0.01 77 6 0.12 0.10 0.07 0.10 0.12 -0.03 -0.01 -0.04 0.04 78 1 0.18 0.14 0.08 0.16 0.17 -0.05 -0.03 -0.05 0.05 79 16 -0.03 -0.02 -0.05 0.03 -0.00 0.02 0.01 0.01 0.01 37 38 39 A A A Frequencies -- 273.5660 275.2131 279.4060 Red. masses -- 1.2452 1.1616 2.4874 Frc consts -- 0.0549 0.0518 0.1144 IR Inten -- 0.3771 0.5498 0.2360 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 0.02 0.02 2 16 -0.00 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.02 3 16 0.01 0.00 0.00 0.01 0.00 -0.00 -0.02 -0.00 -0.00 4 16 -0.00 0.01 0.00 -0.00 0.00 0.01 0.02 -0.02 -0.02 5 16 -0.01 0.00 0.00 -0.01 0.00 0.02 0.01 0.01 0.02 6 7 0.02 -0.02 0.00 0.01 -0.03 -0.01 -0.06 0.10 0.02 7 7 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.02 0.01 -0.01 8 7 -0.01 0.03 -0.01 0.01 -0.01 0.00 0.01 -0.02 0.00 9 7 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.04 -0.02 -0.03 10 7 0.02 0.00 0.02 -0.02 -0.01 0.00 0.02 0.02 -0.05 11 7 0.01 -0.00 -0.02 -0.00 0.01 0.00 -0.00 -0.01 0.03 12 5 0.00 0.01 0.01 0.00 -0.02 -0.00 -0.01 0.02 -0.02 13 6 0.02 -0.02 -0.00 0.01 -0.02 -0.01 -0.05 0.08 0.03 14 6 0.01 0.00 0.01 0.00 -0.01 -0.01 -0.02 0.02 -0.02 15 1 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.03 16 6 -0.00 0.01 0.02 -0.01 0.01 0.00 0.02 -0.04 -0.05 17 1 -0.01 0.02 0.02 -0.02 0.02 0.01 0.06 -0.09 -0.07 18 6 0.01 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 19 6 0.01 0.02 -0.01 0.01 0.00 -0.01 -0.02 -0.04 0.03 20 1 -0.05 0.07 -0.01 -0.01 0.02 -0.00 0.03 -0.07 0.05 21 1 0.07 0.05 -0.06 0.02 0.01 -0.03 -0.07 -0.07 0.06 22 1 0.02 -0.03 0.02 0.01 -0.02 0.01 -0.04 -0.02 0.01 23 6 0.01 -0.00 0.01 0.00 0.01 -0.01 -0.03 -0.03 0.01 24 1 -0.02 -0.00 -0.01 -0.03 0.03 -0.02 -0.12 -0.03 -0.08 25 1 0.01 -0.04 0.02 0.01 -0.02 0.01 -0.03 -0.14 0.08 26 1 0.03 0.02 0.02 0.04 0.04 -0.01 0.04 0.04 0.03 27 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.01 0.01 28 1 -0.02 -0.03 -0.07 0.01 -0.00 -0.02 0.01 0.02 0.05 29 1 0.05 0.03 0.03 0.01 0.02 -0.01 -0.02 -0.01 0.00 30 1 -0.06 -0.04 0.06 0.00 0.01 -0.00 0.02 0.03 -0.01 31 6 -0.01 0.02 -0.01 0.01 0.01 -0.00 0.02 -0.04 -0.00 32 6 0.00 0.00 0.01 0.02 -0.01 0.01 0.02 0.03 -0.01 33 1 0.01 -0.00 0.01 0.02 -0.02 0.01 0.02 0.05 -0.00 34 6 0.01 -0.01 0.01 0.01 0.00 -0.00 0.04 0.02 -0.03 35 1 0.03 -0.01 0.02 0.01 0.02 -0.01 0.05 0.03 -0.04 36 6 -0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 -0.02 37 6 -0.01 -0.01 -0.00 0.00 -0.02 0.01 0.09 0.09 0.04 38 1 0.03 -0.06 0.02 0.05 -0.08 0.02 0.04 0.10 0.14 39 1 0.01 0.04 0.01 0.02 0.04 0.02 0.14 0.12 0.02 40 1 -0.05 -0.02 -0.03 -0.07 -0.04 -0.03 0.14 0.11 0.01 41 6 -0.02 -0.01 0.00 -0.01 0.02 0.02 -0.01 -0.07 -0.03 42 1 0.10 -0.12 -0.09 0.20 -0.17 -0.18 0.20 -0.29 -0.17 43 1 -0.18 -0.07 0.05 -0.31 -0.11 0.13 -0.32 -0.19 -0.00 44 1 0.03 0.16 0.04 0.08 0.35 0.10 0.06 0.19 0.04 45 6 -0.01 0.00 0.00 0.00 0.01 0.02 -0.10 -0.05 -0.04 46 1 -0.01 0.05 -0.17 0.02 0.09 -0.30 -0.17 0.07 -0.12 47 1 0.12 0.02 0.11 0.27 0.04 0.23 -0.07 -0.08 -0.02 48 1 -0.17 -0.07 0.06 -0.30 -0.10 0.16 -0.19 -0.16 -0.04 49 6 0.01 0.01 -0.00 -0.02 -0.00 -0.00 0.03 -0.02 -0.01 50 1 0.01 0.02 0.00 -0.02 -0.00 -0.00 0.05 -0.04 -0.01 51 6 0.03 -0.02 0.01 -0.01 -0.00 0.00 -0.01 0.05 -0.03 52 1 0.04 -0.04 0.02 -0.01 -0.01 0.00 -0.03 0.09 -0.05 53 6 0.01 -0.03 -0.02 0.00 0.01 0.00 -0.03 0.03 0.02 54 1 0.01 -0.05 -0.05 0.02 0.01 0.01 -0.05 0.05 0.05 55 6 0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.02 0.02 56 6 0.02 -0.04 -0.01 0.00 0.00 -0.00 -0.05 0.06 0.03 57 1 0.06 -0.03 0.02 -0.01 -0.01 0.01 -0.06 0.09 -0.05 58 1 -0.01 -0.02 -0.02 0.02 -0.01 -0.01 -0.05 0.07 0.06 59 1 0.03 -0.08 -0.03 0.01 0.01 -0.01 -0.07 0.10 0.07 60 6 -0.02 0.01 0.01 -0.01 0.02 -0.00 0.06 -0.06 -0.01 61 1 -0.21 0.05 -0.34 0.07 -0.03 0.20 0.08 0.01 -0.12 62 1 -0.21 0.16 0.34 0.09 -0.04 -0.19 0.01 -0.08 0.08 63 1 0.32 -0.17 0.04 -0.22 0.14 -0.02 0.18 -0.14 -0.00 64 6 -0.01 0.02 0.02 -0.00 0.02 -0.01 0.02 -0.08 -0.01 65 1 0.13 0.20 -0.10 -0.06 -0.08 0.09 0.01 -0.03 -0.11 66 1 -0.02 -0.22 -0.04 -0.00 0.18 0.03 0.03 -0.20 -0.04 67 1 -0.16 0.11 0.24 0.07 -0.02 -0.14 0.02 -0.07 0.09 68 6 -0.01 0.03 -0.01 -0.00 -0.03 0.00 0.00 -0.01 -0.00 69 6 -0.02 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.01 -0.01 70 1 -0.04 0.03 -0.01 0.02 -0.03 0.00 0.02 -0.01 -0.02 71 6 -0.03 0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 72 1 -0.04 -0.01 -0.00 0.02 0.00 0.00 0.02 0.00 -0.00 73 6 -0.01 -0.01 0.01 -0.01 0.01 -0.00 0.01 0.00 0.01 74 1 -0.01 -0.02 0.02 -0.01 0.02 -0.00 0.01 0.01 0.02 75 6 0.00 0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 76 1 0.02 -0.00 0.00 -0.03 0.00 0.00 -0.00 0.00 -0.00 77 6 0.00 0.02 -0.01 -0.02 -0.02 0.00 0.00 -0.01 -0.01 78 1 0.01 0.03 -0.01 -0.03 -0.03 0.00 0.00 -0.01 -0.02 79 16 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.01 0.00 40 41 42 A A A Frequencies -- 281.6179 289.8870 302.1676 Red. masses -- 1.1097 2.7122 3.5885 Frc consts -- 0.0519 0.1343 0.1930 IR Inten -- 0.1073 0.9413 2.0405 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 -0.01 -0.00 0.01 -0.01 0.02 0.09 -0.05 -0.01 2 16 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.05 0.03 0.01 3 16 0.01 0.00 0.00 0.00 0.00 0.00 0.06 0.01 -0.01 4 16 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.03 0.04 0.03 5 16 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.04 0.00 0.03 6 7 0.01 0.01 0.01 0.04 -0.01 0.02 0.01 0.03 0.01 7 7 0.02 0.00 0.01 -0.03 0.01 -0.03 -0.01 -0.01 -0.02 8 7 -0.00 0.00 0.01 -0.01 -0.02 0.05 0.06 -0.04 0.01 9 7 0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.01 0.02 -0.01 10 7 0.02 0.01 0.01 0.02 -0.00 0.07 0.12 0.07 -0.03 11 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.01 12 5 0.00 0.00 0.01 0.01 -0.00 0.05 0.02 0.02 -0.01 13 6 0.01 0.01 0.01 0.01 0.03 -0.02 0.02 0.02 -0.01 14 6 0.02 -0.00 -0.00 0.02 -0.06 0.04 0.01 -0.02 0.01 15 1 0.02 -0.00 -0.01 0.03 -0.09 0.07 0.02 -0.03 0.03 16 6 0.03 -0.00 -0.00 -0.04 -0.03 0.02 -0.00 -0.03 -0.01 17 1 0.03 0.02 0.00 -0.09 -0.01 0.03 -0.01 -0.05 -0.02 18 6 0.00 0.00 0.00 -0.01 0.01 -0.04 -0.02 -0.00 -0.00 19 6 0.01 0.02 -0.00 -0.03 -0.11 0.04 -0.06 -0.04 0.06 20 1 0.13 -0.11 -0.07 0.12 -0.17 0.12 0.10 -0.15 0.07 21 1 -0.10 -0.01 0.14 -0.17 -0.21 0.10 -0.20 -0.09 0.21 22 1 -0.00 0.19 -0.09 -0.07 -0.07 0.00 -0.13 0.09 -0.04 23 6 -0.02 -0.01 0.00 -0.00 0.12 -0.09 -0.04 -0.01 -0.01 24 1 0.33 -0.11 0.21 -0.15 0.22 -0.08 -0.14 0.00 -0.09 25 1 -0.08 0.36 -0.17 0.01 0.07 -0.08 -0.05 -0.10 0.06 26 1 -0.32 -0.31 -0.04 0.12 0.20 -0.19 0.03 0.06 -0.02 27 6 -0.02 -0.01 -0.00 0.09 0.07 -0.10 0.03 0.04 -0.00 28 1 -0.04 0.12 0.30 0.19 0.04 -0.01 0.08 -0.04 -0.10 29 1 -0.26 -0.25 -0.08 -0.01 0.10 -0.18 0.13 0.15 0.02 30 1 0.20 0.05 -0.21 0.18 0.12 -0.20 -0.06 0.04 0.07 31 6 0.00 -0.00 -0.00 0.00 -0.04 0.03 0.05 -0.02 0.00 32 6 0.01 -0.00 0.01 0.00 0.02 0.04 0.04 -0.06 0.01 33 1 0.01 -0.00 0.02 -0.00 0.05 0.06 0.05 -0.10 0.00 34 6 0.01 0.00 0.00 0.02 0.03 0.01 -0.00 -0.01 -0.01 35 1 0.02 0.00 0.00 0.04 0.04 0.00 -0.02 0.02 -0.03 36 6 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 37 6 0.01 0.01 0.00 0.04 0.05 0.02 -0.06 -0.06 -0.04 38 1 0.00 0.01 0.01 -0.01 0.09 0.07 -0.11 0.06 -0.20 39 1 0.01 0.01 0.00 0.06 0.06 0.01 -0.16 -0.25 -0.07 40 1 0.01 0.01 0.00 0.10 0.08 0.01 0.00 -0.05 0.08 41 6 -0.02 -0.02 0.00 -0.02 -0.07 -0.03 -0.06 0.01 0.03 42 1 0.01 -0.05 0.00 0.01 -0.13 0.01 -0.15 0.07 0.13 43 1 -0.07 -0.03 0.01 -0.06 -0.08 -0.10 0.04 0.05 0.03 44 1 -0.02 0.02 -0.00 -0.02 -0.10 -0.04 -0.14 -0.08 -0.04 45 6 -0.01 -0.00 -0.00 -0.06 -0.03 -0.05 0.05 0.03 0.04 46 1 -0.01 0.02 -0.07 -0.11 0.01 0.02 0.10 0.00 -0.08 47 1 0.04 0.00 0.03 -0.15 -0.03 -0.12 0.17 0.05 0.13 48 1 -0.07 -0.03 0.02 0.01 -0.07 -0.11 -0.05 0.05 0.11 49 6 0.01 0.01 0.01 0.00 0.03 0.03 0.11 0.04 -0.00 50 1 0.02 0.01 0.01 -0.01 0.06 0.04 0.16 0.04 0.01 51 6 0.01 0.00 0.01 0.04 -0.05 0.05 0.06 0.10 -0.02 52 1 0.02 0.00 0.01 0.07 -0.09 0.08 0.06 0.14 -0.04 53 6 -0.00 -0.01 -0.00 0.02 -0.05 -0.02 -0.05 0.03 -0.00 54 1 -0.01 -0.01 -0.01 0.03 -0.08 -0.05 -0.13 0.01 -0.00 55 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.02 -0.01 0.01 56 6 0.00 -0.01 -0.00 0.04 -0.06 -0.03 -0.05 0.04 0.01 57 1 -0.00 -0.01 0.00 0.06 -0.09 0.05 -0.12 0.03 -0.07 58 1 0.00 -0.01 -0.00 0.04 -0.07 -0.06 -0.01 0.02 0.04 59 1 0.00 -0.00 -0.00 0.06 -0.10 -0.06 -0.08 0.13 0.07 60 6 0.00 -0.00 -0.00 -0.05 0.04 -0.00 0.06 -0.06 -0.02 61 1 -0.00 0.00 -0.02 -0.08 -0.01 0.04 0.09 0.02 -0.11 62 1 -0.01 -0.00 0.01 -0.03 0.08 -0.04 0.02 -0.09 0.04 63 1 0.02 -0.02 -0.00 -0.10 0.07 -0.01 0.15 -0.14 -0.02 64 6 -0.00 0.00 0.00 -0.02 0.07 0.01 -0.03 -0.03 0.02 65 1 -0.00 0.00 0.01 0.01 0.05 0.10 -0.05 -0.06 0.04 66 1 -0.01 0.01 0.00 -0.03 0.17 0.03 -0.06 -0.02 0.02 67 1 -0.00 0.00 -0.00 -0.04 0.08 -0.06 0.01 -0.05 0.03 68 6 -0.00 -0.00 -0.00 -0.01 0.02 -0.02 -0.02 -0.00 -0.01 69 6 -0.01 -0.00 -0.00 -0.02 0.01 -0.03 -0.05 -0.01 -0.01 70 1 -0.01 -0.00 -0.00 -0.04 0.02 -0.04 -0.07 -0.00 -0.00 71 6 -0.01 -0.00 -0.00 -0.03 -0.00 -0.01 -0.06 -0.01 0.00 72 1 -0.01 0.00 0.00 -0.03 -0.00 -0.01 -0.04 0.00 0.01 73 6 -0.01 0.00 0.00 -0.02 -0.00 0.03 -0.07 0.00 0.00 74 1 -0.01 0.00 0.01 -0.02 -0.01 0.06 -0.07 0.00 0.01 75 6 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.06 0.01 -0.00 76 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.05 0.01 0.00 77 6 -0.01 0.00 -0.00 -0.01 0.01 -0.03 -0.05 0.01 -0.00 78 1 -0.01 -0.00 -0.00 -0.00 0.02 -0.04 -0.06 -0.00 0.00 79 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.04 43 44 45 A A A Frequencies -- 307.5402 310.2654 319.3617 Red. masses -- 1.6499 5.8317 1.1855 Frc consts -- 0.0919 0.3308 0.0712 IR Inten -- 1.6286 2.6400 0.6602 Atom AN X Y Z X Y Z X Y Z 1 28 0.01 0.00 0.01 -0.02 0.07 -0.03 0.02 0.01 -0.01 2 16 -0.03 0.00 0.03 -0.09 -0.14 0.19 -0.00 -0.00 0.01 3 16 0.06 0.01 -0.01 0.16 0.03 -0.08 0.01 0.00 -0.00 4 16 -0.02 0.03 0.04 -0.02 0.06 0.10 -0.00 0.00 0.00 5 16 -0.01 -0.02 -0.05 0.01 -0.04 -0.09 -0.01 0.00 0.01 6 7 0.02 0.00 -0.00 -0.02 0.03 0.03 -0.01 0.01 0.01 7 7 0.01 0.02 0.02 -0.01 -0.01 -0.01 -0.00 -0.03 -0.02 8 7 -0.01 -0.00 -0.01 0.00 0.03 -0.03 -0.00 0.01 -0.01 9 7 -0.01 -0.03 0.03 0.02 0.02 -0.04 0.01 -0.03 0.02 10 7 0.01 0.01 -0.01 -0.05 -0.03 0.02 -0.01 -0.00 0.00 11 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 5 0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.00 0.00 13 6 0.02 0.02 0.01 -0.02 0.03 0.01 -0.00 -0.02 -0.01 14 6 0.03 -0.00 -0.00 -0.02 0.02 0.03 -0.03 0.01 0.02 15 1 0.03 -0.01 -0.01 -0.03 0.02 0.05 -0.04 0.03 0.04 16 6 0.02 0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.02 0.00 17 1 0.02 0.03 0.01 -0.02 -0.04 0.00 -0.02 -0.04 -0.01 18 6 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 19 6 -0.01 -0.02 0.02 0.01 -0.00 -0.02 -0.01 0.02 -0.02 20 1 -0.15 0.16 0.14 0.08 -0.09 -0.09 0.24 -0.26 -0.18 21 1 0.11 0.01 -0.14 -0.04 -0.02 0.05 -0.22 -0.03 0.28 22 1 -0.03 -0.26 0.13 0.04 0.12 -0.06 -0.00 0.40 -0.21 23 6 -0.04 -0.02 -0.02 0.05 0.01 0.02 0.03 0.03 0.00 24 1 -0.07 -0.04 -0.07 0.10 0.02 0.09 0.07 0.04 0.07 25 1 -0.08 -0.04 0.04 0.09 0.05 -0.04 0.06 0.07 -0.05 26 1 -0.03 -0.02 -0.04 0.01 -0.01 0.04 0.01 0.01 0.00 27 6 0.00 -0.00 -0.03 -0.02 -0.02 0.03 -0.01 -0.01 0.02 28 1 0.00 0.05 0.11 -0.04 -0.03 -0.04 0.00 -0.09 -0.17 29 1 -0.13 -0.09 -0.08 0.04 0.00 0.06 0.17 0.13 0.09 30 1 0.12 0.02 -0.13 -0.07 -0.04 0.08 -0.17 -0.04 0.17 31 6 0.00 -0.02 0.02 -0.00 0.04 -0.05 0.01 -0.01 0.00 32 6 -0.03 0.01 -0.02 0.02 0.02 -0.02 -0.01 0.02 -0.02 33 1 -0.04 0.02 -0.04 0.02 0.03 -0.00 -0.02 0.03 -0.03 34 6 -0.03 -0.01 0.00 0.03 0.02 -0.02 0.00 -0.01 0.00 35 1 -0.04 -0.02 0.01 0.05 0.01 -0.02 0.00 -0.02 0.01 36 6 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.01 0.01 37 6 -0.03 0.02 -0.00 0.04 -0.02 0.02 -0.02 0.02 -0.01 38 1 0.17 -0.28 0.18 -0.17 0.29 -0.17 0.12 -0.18 0.11 39 1 0.06 0.42 0.12 -0.03 -0.44 -0.12 0.01 0.31 0.09 40 1 -0.28 -0.04 -0.29 0.31 0.03 0.34 -0.20 -0.01 -0.23 41 6 0.03 0.02 0.00 0.00 -0.02 -0.01 -0.00 0.01 0.02 42 1 0.10 -0.02 -0.10 -0.03 0.01 0.03 0.03 -0.03 -0.02 43 1 -0.05 -0.01 0.04 0.06 0.01 -0.05 -0.06 -0.02 0.06 44 1 0.09 0.13 0.05 -0.01 -0.09 -0.02 0.01 0.08 0.03 45 6 0.00 -0.00 -0.02 -0.05 -0.02 0.03 0.00 -0.01 -0.02 46 1 0.01 -0.06 0.15 -0.09 0.05 -0.03 0.00 -0.03 0.07 47 1 -0.14 0.01 -0.14 0.01 -0.08 0.09 -0.08 0.00 -0.09 48 1 0.18 0.06 -0.10 -0.16 -0.07 0.08 0.11 0.01 -0.07 49 6 0.01 -0.00 -0.01 -0.05 -0.02 0.00 -0.01 -0.00 0.00 50 1 0.01 -0.00 -0.00 -0.08 -0.02 -0.00 -0.01 -0.00 -0.00 51 6 0.00 0.01 -0.01 -0.02 -0.04 0.02 -0.01 -0.01 0.00 52 1 -0.00 0.02 -0.01 -0.01 -0.06 0.03 -0.01 -0.01 0.00 53 6 -0.01 0.01 0.00 0.02 -0.02 0.00 0.00 -0.00 0.00 54 1 -0.01 0.01 0.00 0.06 -0.01 0.00 0.01 -0.00 0.00 55 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 56 6 -0.01 0.01 0.00 0.03 -0.02 -0.00 0.01 -0.00 -0.00 57 1 -0.03 0.01 -0.01 0.04 -0.03 0.03 0.01 -0.00 0.01 58 1 0.01 0.00 0.01 0.04 -0.02 -0.00 0.00 -0.00 0.00 59 1 -0.01 0.04 0.01 0.05 -0.03 -0.03 0.01 -0.01 -0.01 60 6 0.01 -0.01 -0.00 -0.03 0.02 0.01 -0.00 0.00 0.00 61 1 0.01 0.00 -0.02 -0.06 -0.01 0.02 -0.00 -0.00 0.01 62 1 -0.00 -0.01 0.01 -0.03 0.06 0.02 -0.00 0.00 0.00 63 1 0.02 -0.02 0.00 -0.04 0.05 0.02 -0.00 0.01 0.00 64 6 -0.00 -0.01 0.00 0.01 0.02 -0.01 0.00 -0.00 -0.00 65 1 -0.00 -0.00 -0.01 0.04 0.07 -0.06 0.00 0.00 -0.01 66 1 -0.00 -0.02 -0.00 0.04 -0.03 -0.02 0.01 -0.01 -0.01 67 1 0.00 -0.01 0.01 -0.03 0.04 0.02 0.00 -0.00 0.00 68 6 -0.00 -0.00 0.01 0.01 -0.02 -0.00 0.00 -0.00 0.00 69 6 -0.00 -0.00 0.02 0.02 -0.01 -0.02 0.01 -0.00 -0.01 70 1 -0.00 -0.00 0.03 0.03 -0.02 -0.04 0.01 -0.00 -0.02 71 6 -0.00 -0.00 0.01 0.02 -0.00 -0.01 0.01 0.00 -0.00 72 1 -0.00 0.00 0.01 0.03 0.00 -0.01 0.01 0.00 -0.00 73 6 -0.01 0.00 -0.02 0.02 0.00 0.02 0.01 0.00 0.01 74 1 -0.01 -0.00 -0.05 0.02 0.01 0.05 0.01 0.00 0.02 75 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.00 76 1 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 77 6 -0.00 0.00 0.02 0.01 -0.02 -0.02 0.00 -0.00 -0.01 78 1 -0.01 -0.00 0.03 0.00 -0.02 -0.03 0.01 -0.00 -0.01 79 16 -0.01 -0.02 -0.03 -0.04 -0.01 -0.07 -0.00 -0.01 -0.01 46 47 48 A A A Frequencies -- 330.5457 338.7077 341.5812 Red. masses -- 3.9674 3.1118 2.8696 Frc consts -- 0.2554 0.2103 0.1973 IR Inten -- 3.7278 0.4308 0.1692 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.02 0.10 0.02 -0.02 -0.05 -0.02 0.01 0.07 2 16 0.00 0.04 -0.06 0.00 -0.00 0.00 0.00 0.01 -0.02 3 16 0.02 0.01 0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 4 16 -0.02 0.01 0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.01 5 16 0.01 -0.03 -0.11 -0.01 0.01 0.05 0.01 -0.02 -0.05 6 7 0.05 -0.08 -0.02 -0.02 0.12 0.04 -0.04 0.01 -0.04 7 7 0.05 -0.04 0.02 0.06 -0.01 -0.01 0.05 -0.04 -0.02 8 7 -0.07 0.10 -0.03 -0.03 0.08 -0.04 0.02 -0.04 -0.02 9 7 -0.01 0.03 0.01 0.02 -0.01 -0.01 -0.01 0.01 -0.01 10 7 -0.06 0.00 -0.05 -0.05 -0.02 0.04 0.03 -0.02 0.00 11 7 -0.01 0.03 -0.03 -0.02 -0.01 0.01 0.03 -0.03 0.06 12 5 -0.01 0.01 -0.01 -0.02 0.03 0.02 0.00 -0.01 -0.04 13 6 0.06 -0.10 0.00 0.01 0.06 0.02 -0.00 -0.03 -0.01 14 6 0.02 0.01 0.02 0.03 0.07 0.01 -0.02 0.09 -0.06 15 1 0.00 0.04 0.02 0.01 0.11 0.01 -0.05 0.15 -0.08 16 6 0.02 0.03 0.05 0.10 -0.03 -0.04 0.06 0.03 -0.05 17 1 0.00 0.07 0.07 0.13 -0.07 -0.06 0.10 0.03 -0.06 18 6 0.01 -0.02 0.01 0.03 0.00 -0.00 0.02 -0.01 -0.00 19 6 -0.05 0.02 0.05 -0.09 0.03 0.10 -0.07 0.05 0.05 20 1 0.06 -0.05 0.05 -0.07 0.09 0.22 0.00 0.01 0.06 21 1 -0.14 0.02 0.22 -0.09 0.06 0.19 -0.12 0.08 0.21 22 1 -0.14 0.13 -0.06 -0.25 -0.05 0.04 -0.18 0.13 -0.06 23 6 -0.06 0.04 -0.07 -0.12 -0.06 -0.05 -0.07 -0.05 -0.03 24 1 -0.11 0.07 -0.07 -0.19 -0.12 -0.21 -0.09 -0.09 -0.12 25 1 -0.14 0.09 -0.02 -0.25 -0.09 0.11 -0.15 -0.06 0.06 26 1 -0.05 0.01 -0.19 -0.11 -0.08 -0.12 -0.08 -0.07 -0.07 27 6 0.03 -0.02 -0.05 0.05 0.02 -0.00 0.01 -0.01 0.02 28 1 0.08 -0.12 -0.22 0.08 0.01 0.03 0.01 -0.06 -0.10 29 1 0.14 0.16 -0.05 0.03 0.02 -0.01 0.12 0.07 0.07 30 1 -0.05 -0.07 0.04 0.06 0.05 -0.03 -0.10 -0.03 0.11 31 6 -0.05 0.08 -0.01 -0.01 0.04 -0.05 0.01 -0.01 0.01 32 6 -0.01 0.02 0.03 0.00 0.05 -0.01 0.00 -0.05 -0.03 33 1 -0.00 0.02 0.06 -0.01 0.07 -0.01 0.01 -0.08 -0.03 34 6 0.03 -0.03 0.07 0.05 -0.02 0.02 -0.03 -0.01 -0.03 35 1 0.06 -0.07 0.10 0.09 -0.05 0.04 -0.07 -0.00 -0.03 36 6 0.01 0.02 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 37 6 0.04 0.01 0.02 -0.06 -0.01 -0.04 0.05 -0.00 0.03 38 1 -0.04 0.11 -0.00 -0.05 0.01 -0.12 0.02 0.02 0.06 39 1 0.04 -0.10 -0.03 -0.14 -0.03 -0.01 0.10 -0.03 -0.01 40 1 0.14 0.04 0.12 -0.06 -0.00 -0.07 0.08 0.00 0.08 41 6 -0.01 -0.05 -0.03 -0.05 0.01 0.04 0.03 0.01 -0.02 42 1 -0.00 -0.07 0.03 -0.08 0.02 0.09 0.05 0.01 -0.06 43 1 -0.01 -0.03 -0.11 -0.03 0.00 0.08 0.03 0.01 -0.03 44 1 -0.01 -0.12 -0.03 -0.11 0.01 -0.01 0.07 0.02 0.01 45 6 0.00 0.03 -0.03 0.01 -0.01 0.02 0.01 0.01 0.00 46 1 0.00 0.08 -0.18 0.02 -0.03 0.04 0.01 0.02 -0.05 47 1 0.09 0.07 0.03 0.00 -0.02 0.01 0.05 0.00 0.04 48 1 -0.11 -0.06 -0.01 0.02 0.02 0.02 -0.04 -0.01 0.03 49 6 -0.07 0.00 -0.06 -0.07 -0.02 0.03 0.06 -0.04 0.05 50 1 -0.09 -0.01 -0.07 -0.10 -0.03 0.02 0.10 -0.06 0.05 51 6 -0.05 0.02 -0.05 -0.03 -0.05 0.04 0.01 0.00 0.02 52 1 -0.06 0.03 -0.06 -0.02 -0.07 0.05 -0.01 0.02 0.00 53 6 -0.01 0.05 -0.03 -0.00 -0.03 0.02 0.01 -0.01 0.06 54 1 0.03 0.07 -0.02 0.04 -0.03 0.01 -0.02 -0.01 0.08 55 6 -0.00 0.01 -0.01 0.00 -0.01 -0.01 0.02 -0.02 0.03 56 6 0.01 0.06 0.01 0.08 -0.04 0.00 -0.03 -0.09 -0.00 57 1 0.05 0.11 -0.02 0.25 0.03 0.13 -0.11 -0.17 0.03 58 1 -0.03 0.09 0.07 -0.03 0.03 0.02 0.04 -0.14 -0.11 59 1 0.02 0.05 -0.01 0.15 -0.19 -0.11 -0.05 -0.07 0.05 60 6 0.06 -0.02 0.07 -0.04 0.02 0.03 -0.06 0.01 -0.13 61 1 0.10 -0.00 0.11 -0.07 -0.03 0.09 -0.11 0.02 -0.23 62 1 0.03 -0.14 0.11 -0.02 0.04 -0.01 -0.02 0.19 -0.18 63 1 0.13 0.04 0.10 -0.09 0.09 0.03 -0.15 -0.12 -0.19 64 6 -0.00 -0.11 -0.02 0.05 -0.00 -0.07 0.03 0.12 0.02 65 1 -0.07 -0.10 -0.13 0.06 0.07 -0.19 0.11 0.13 0.12 66 1 -0.01 -0.24 -0.05 0.14 -0.09 -0.08 0.06 0.26 0.06 67 1 0.07 -0.14 0.09 -0.01 0.03 -0.05 -0.07 0.17 -0.11 68 6 0.01 -0.04 0.00 0.00 -0.04 0.00 -0.00 0.03 -0.01 69 6 0.03 -0.03 0.02 0.03 -0.03 -0.00 -0.02 0.02 0.01 70 1 0.06 -0.04 0.03 0.05 -0.04 -0.01 -0.03 0.03 0.03 71 6 0.04 -0.00 -0.00 0.03 0.00 0.00 -0.02 0.00 0.01 72 1 0.05 0.01 -0.01 0.05 0.01 -0.00 -0.03 -0.00 0.01 73 6 0.02 0.01 -0.02 0.02 0.01 0.00 -0.01 -0.01 -0.02 74 1 0.02 0.02 -0.04 0.02 0.03 0.00 -0.01 -0.02 -0.04 75 6 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.01 0.01 0.00 76 1 -0.02 0.00 0.02 -0.03 0.00 -0.01 0.02 -0.00 0.01 77 6 -0.00 -0.03 0.01 -0.00 -0.03 0.00 0.01 0.02 0.01 78 1 -0.01 -0.04 0.02 -0.01 -0.04 0.00 0.02 0.03 0.02 79 16 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 49 50 51 A A A Frequencies -- 354.2048 356.8310 361.2621 Red. masses -- 2.4247 2.5887 1.3052 Frc consts -- 0.1792 0.1942 0.1004 IR Inten -- 0.3543 0.9950 1.0273 Atom AN X Y Z X Y Z X Y Z 1 28 -0.01 0.00 -0.03 -0.02 0.00 -0.05 -0.01 0.01 0.01 2 16 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 3 16 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 4 16 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 5 16 -0.00 0.00 0.02 -0.01 0.00 0.04 0.00 -0.00 -0.00 6 7 0.01 0.01 0.03 0.03 0.00 0.02 -0.01 -0.01 -0.01 7 7 0.02 -0.01 0.02 0.04 -0.03 -0.00 0.01 -0.01 -0.00 8 7 -0.03 0.03 -0.01 -0.00 -0.04 0.02 0.01 -0.01 0.00 9 7 0.01 -0.01 -0.01 -0.06 0.04 -0.02 0.02 -0.02 -0.00 10 7 -0.08 -0.03 -0.00 0.03 0.00 0.02 0.00 -0.01 0.01 11 7 0.06 0.06 -0.01 -0.02 -0.00 -0.04 -0.03 -0.02 -0.02 12 5 -0.02 -0.00 0.02 0.01 -0.01 0.01 -0.00 -0.01 0.00 13 6 0.02 0.00 0.02 0.04 -0.02 -0.01 -0.00 -0.01 -0.00 14 6 0.02 -0.00 0.03 0.02 0.02 0.03 -0.01 0.01 -0.02 15 1 0.02 0.00 0.04 0.01 0.04 0.04 -0.01 0.02 -0.02 16 6 0.02 -0.01 0.03 0.03 -0.01 0.01 0.01 0.01 -0.01 17 1 0.01 -0.02 0.03 0.02 -0.01 0.02 0.02 0.02 -0.01 18 6 0.01 -0.00 0.01 0.02 -0.00 0.01 0.01 -0.00 0.00 19 6 -0.01 0.01 0.03 -0.03 0.04 0.05 -0.01 0.02 0.01 20 1 -0.01 0.02 0.05 0.04 -0.02 0.04 -0.03 0.04 0.02 21 1 -0.01 0.02 0.05 -0.10 0.06 0.19 0.02 0.04 0.01 22 1 -0.05 0.00 0.01 -0.11 0.14 -0.05 -0.03 -0.01 0.00 23 6 -0.03 0.02 -0.03 -0.05 -0.01 -0.04 -0.01 -0.00 -0.01 24 1 -0.06 0.03 -0.04 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 25 1 -0.08 0.04 0.00 -0.13 0.02 0.03 -0.03 -0.00 0.01 26 1 -0.02 -0.00 -0.09 -0.06 -0.04 -0.10 -0.01 -0.01 -0.03 27 6 0.03 -0.01 -0.02 0.03 -0.00 -0.00 0.01 -0.00 0.00 28 1 0.04 -0.02 -0.02 0.05 -0.03 -0.03 0.01 -0.00 0.00 29 1 0.00 0.02 -0.05 0.06 0.04 -0.00 0.01 0.00 0.00 30 1 0.05 -0.02 -0.04 0.01 -0.01 0.02 0.01 0.00 0.00 31 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 0.01 -0.02 0.00 32 6 -0.01 0.03 0.00 -0.03 -0.05 0.01 0.01 0.01 -0.00 33 1 -0.01 0.05 0.01 -0.01 -0.10 0.01 0.00 0.03 -0.00 34 6 0.02 0.00 0.00 -0.08 0.03 -0.03 0.02 -0.00 -0.01 35 1 0.05 -0.01 0.01 -0.10 0.04 -0.04 0.03 0.01 -0.01 36 6 0.00 -0.01 -0.00 -0.03 0.01 -0.00 0.02 -0.01 -0.00 37 6 -0.01 -0.00 -0.01 0.08 -0.09 0.10 -0.02 0.03 -0.03 38 1 -0.01 0.00 -0.03 0.12 -0.18 0.21 -0.04 0.07 -0.07 39 1 -0.03 -0.01 -0.00 0.29 -0.07 -0.01 -0.09 0.03 -0.00 40 1 -0.01 -0.00 -0.02 0.01 -0.15 0.22 0.02 0.06 -0.08 41 6 -0.01 0.02 0.02 0.13 0.04 -0.08 -0.04 0.00 0.03 42 1 -0.02 0.03 0.02 0.15 0.08 -0.25 -0.05 -0.00 0.08 43 1 -0.00 0.01 0.05 0.16 0.06 -0.14 -0.05 -0.01 0.08 44 1 -0.03 0.04 0.00 0.29 0.01 0.06 -0.10 0.03 -0.01 45 6 -0.00 -0.02 0.02 -0.07 -0.01 0.04 0.02 -0.01 -0.00 46 1 -0.01 -0.02 0.05 -0.10 0.01 0.11 0.03 -0.02 -0.01 47 1 -0.01 -0.04 0.01 -0.10 -0.08 0.01 0.03 -0.00 0.00 48 1 0.01 0.01 0.02 -0.05 0.02 0.04 0.02 -0.00 0.00 49 6 -0.03 0.03 -0.01 0.00 0.02 -0.01 -0.03 -0.02 -0.01 50 1 -0.04 0.05 -0.01 -0.01 0.04 -0.01 -0.02 -0.00 -0.01 51 6 -0.04 -0.04 -0.01 0.04 -0.02 0.01 0.03 -0.01 0.01 52 1 -0.08 -0.09 -0.01 0.07 -0.03 0.03 0.06 -0.01 0.03 53 6 0.09 0.04 -0.00 0.00 -0.03 -0.04 0.00 -0.03 -0.02 54 1 0.13 0.05 -0.01 -0.00 -0.05 -0.06 0.01 -0.03 -0.03 55 6 0.03 0.03 -0.00 -0.01 0.01 -0.02 -0.00 -0.00 -0.01 56 6 -0.13 -0.06 -0.06 0.01 0.07 0.00 0.05 0.05 0.01 57 1 -0.36 -0.19 -0.15 -0.07 0.05 -0.08 -0.37 -0.19 -0.15 58 1 -0.01 -0.15 -0.25 0.09 0.03 0.10 0.48 -0.20 0.14 59 1 -0.25 0.03 0.15 0.02 0.22 0.01 0.05 0.58 0.07 60 6 0.09 -0.01 -0.09 0.00 0.01 0.08 -0.00 0.00 0.04 61 1 0.14 0.10 -0.22 0.00 -0.02 0.13 -0.06 -0.01 -0.01 62 1 0.07 -0.01 -0.06 -0.02 -0.06 0.12 -0.06 0.02 0.14 63 1 0.15 -0.16 -0.11 0.06 0.09 0.11 0.09 0.01 0.07 64 6 -0.06 -0.02 0.15 -0.03 -0.02 0.01 -0.00 0.02 -0.01 65 1 -0.07 -0.12 0.33 -0.06 -0.06 0.04 -0.04 -0.04 0.05 66 1 -0.27 0.07 0.13 -0.07 -0.00 0.01 0.00 0.11 0.02 67 1 0.04 -0.07 0.19 0.02 -0.05 0.01 0.03 -0.01 -0.09 68 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 69 6 0.02 -0.01 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 70 1 0.04 -0.02 -0.00 -0.02 0.02 0.01 -0.00 0.01 -0.01 71 6 0.03 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 72 1 0.03 0.00 -0.01 -0.02 -0.00 0.01 -0.00 -0.00 0.00 73 6 0.03 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 74 1 0.03 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.00 0.00 75 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 76 1 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.01 77 6 0.01 -0.02 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 78 1 0.01 -0.02 -0.01 0.01 0.02 0.01 0.01 0.01 0.00 79 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 52 53 54 A A A Frequencies -- 365.7732 368.7647 376.6086 Red. masses -- 2.3950 3.3172 4.4409 Frc consts -- 0.1888 0.2658 0.3711 IR Inten -- 3.4750 2.2176 1.6288 Atom AN X Y Z X Y Z X Y Z 1 28 0.04 -0.04 -0.01 -0.02 -0.00 0.05 0.07 -0.04 0.07 2 16 -0.00 0.01 -0.01 0.01 0.01 -0.03 -0.01 0.03 -0.02 3 16 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.01 0.00 0.01 4 16 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.02 0.01 0.01 5 16 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 -0.00 -0.04 6 7 0.02 0.04 0.04 -0.01 0.06 0.07 -0.12 0.11 -0.02 7 7 -0.03 0.03 0.01 -0.01 0.02 0.07 -0.04 0.02 -0.04 8 7 -0.03 0.07 -0.02 -0.02 0.01 -0.10 0.02 0.04 -0.07 9 7 -0.04 0.04 0.01 0.00 -0.02 -0.11 -0.03 0.03 0.00 10 7 -0.04 0.00 -0.04 0.02 0.01 0.00 -0.04 -0.03 0.12 11 7 -0.02 -0.01 0.04 -0.01 -0.01 0.00 0.01 0.02 -0.05 12 5 -0.00 0.02 -0.00 -0.01 -0.01 -0.01 -0.02 0.01 0.00 13 6 0.01 0.05 0.01 -0.02 0.07 0.09 -0.09 0.09 0.01 14 6 0.02 -0.03 0.04 0.01 -0.00 0.08 -0.06 0.06 -0.09 15 1 0.03 -0.07 0.07 0.02 -0.03 0.09 -0.07 0.07 -0.12 16 6 -0.02 -0.03 0.02 0.01 -0.02 0.07 0.02 -0.03 -0.12 17 1 -0.04 -0.06 0.02 0.01 -0.07 0.06 0.09 -0.07 -0.16 18 6 -0.03 0.01 -0.00 -0.01 -0.01 0.03 -0.04 0.03 -0.03 19 6 0.02 -0.06 -0.02 0.04 -0.08 0.01 -0.01 -0.03 -0.05 20 1 0.07 -0.10 -0.03 0.09 -0.11 0.01 -0.01 -0.03 -0.04 21 1 -0.02 -0.12 -0.07 -0.01 -0.14 -0.03 -0.01 -0.07 -0.13 22 1 0.09 -0.04 0.01 0.10 -0.06 0.04 0.05 -0.06 0.00 23 6 0.03 0.02 0.03 -0.00 0.08 -0.01 0.05 -0.05 0.05 24 1 0.06 0.03 0.07 -0.03 0.17 0.09 0.10 -0.10 0.03 25 1 0.09 -0.00 -0.02 0.01 0.15 -0.07 0.13 -0.14 0.01 26 1 0.03 0.04 0.09 0.03 0.08 -0.11 0.03 -0.01 0.22 27 6 -0.03 0.01 -0.01 -0.02 -0.06 -0.07 -0.04 0.06 0.03 28 1 -0.04 0.02 0.00 -0.03 -0.09 -0.15 -0.05 0.10 0.10 29 1 -0.05 -0.01 -0.02 -0.06 0.02 -0.13 -0.03 -0.01 0.07 30 1 -0.01 -0.00 -0.02 0.02 -0.17 -0.06 -0.06 0.13 0.02 31 6 -0.03 0.07 -0.02 -0.02 0.00 -0.10 0.03 0.04 -0.02 32 6 -0.02 0.01 0.01 0.01 -0.05 -0.09 0.01 -0.06 -0.06 33 1 -0.01 -0.02 0.00 0.02 -0.07 -0.09 0.01 -0.11 -0.10 34 6 -0.02 -0.01 0.04 0.02 -0.07 -0.09 -0.03 -0.06 -0.01 35 1 -0.01 -0.05 0.07 0.02 -0.10 -0.07 -0.06 -0.09 0.01 36 6 -0.03 0.03 0.02 0.00 -0.03 -0.09 -0.02 0.03 0.00 37 6 0.01 -0.05 0.05 0.05 -0.05 -0.06 0.01 -0.04 0.03 38 1 0.05 -0.11 0.08 0.07 -0.09 -0.01 0.05 -0.10 0.05 39 1 0.10 -0.06 0.00 0.11 -0.02 -0.07 0.08 -0.03 -0.01 40 1 -0.05 -0.10 0.13 0.01 -0.07 -0.05 -0.05 -0.08 0.07 41 6 0.06 -0.02 -0.05 -0.04 0.13 0.01 0.03 -0.00 -0.04 42 1 0.07 -0.02 -0.10 -0.08 0.22 -0.08 0.04 -0.01 -0.07 43 1 0.06 0.00 -0.17 0.01 0.10 0.24 0.02 0.01 -0.12 44 1 0.14 -0.10 0.02 -0.08 0.30 -0.02 0.08 -0.05 -0.00 45 6 -0.03 0.03 -0.01 0.01 -0.08 0.12 -0.00 0.04 -0.00 46 1 -0.05 0.06 -0.02 0.02 -0.14 0.25 0.01 0.04 -0.05 47 1 -0.04 0.04 -0.01 0.06 -0.27 0.16 0.03 0.05 0.03 48 1 -0.04 0.00 -0.02 -0.03 0.13 0.23 -0.03 0.03 0.02 49 6 -0.05 -0.04 -0.01 0.02 0.00 0.01 -0.05 0.05 0.05 50 1 -0.02 -0.08 -0.01 0.03 0.01 0.01 -0.11 0.13 0.06 51 6 -0.05 0.05 -0.01 0.02 0.01 0.00 0.04 -0.13 0.09 52 1 -0.06 0.09 -0.04 0.02 0.02 0.00 0.07 -0.24 0.16 53 6 -0.03 0.05 0.05 -0.01 -0.01 -0.00 0.07 -0.09 -0.04 54 1 -0.02 0.09 0.09 -0.03 -0.01 -0.00 0.12 -0.14 -0.11 55 6 0.01 -0.01 0.03 -0.01 -0.01 0.00 0.01 0.03 -0.05 56 6 0.06 -0.07 0.02 0.01 0.01 0.01 -0.01 0.02 -0.06 57 1 -0.25 -0.30 0.01 0.05 0.03 0.02 -0.05 0.01 -0.10 58 1 0.39 -0.27 0.02 -0.01 0.02 0.04 0.01 0.01 -0.06 59 1 0.08 0.25 0.03 0.03 -0.01 -0.02 -0.03 0.07 -0.02 60 6 -0.00 -0.02 -0.07 -0.01 -0.01 0.01 0.03 0.03 0.07 61 1 -0.05 0.03 -0.22 -0.01 -0.01 0.02 0.04 -0.00 0.15 62 1 -0.02 0.09 -0.03 -0.01 -0.01 0.01 0.00 -0.07 0.11 63 1 0.03 -0.15 -0.10 -0.02 0.01 0.01 0.09 0.13 0.11 64 6 0.06 0.03 -0.05 0.00 0.00 -0.02 -0.07 -0.03 0.07 65 1 0.05 0.05 -0.10 0.01 0.02 -0.03 -0.09 -0.11 0.17 66 1 0.17 0.05 -0.03 0.03 0.00 -0.01 -0.22 -0.00 0.05 67 1 0.02 0.05 -0.13 -0.01 0.01 -0.03 0.02 -0.08 0.13 68 6 0.00 -0.02 0.00 -0.00 0.02 -0.00 -0.00 -0.01 0.01 69 6 0.02 -0.02 0.00 -0.01 0.02 -0.00 0.01 -0.00 -0.02 70 1 0.03 -0.03 0.01 -0.01 0.03 -0.01 0.03 -0.01 -0.05 71 6 0.02 -0.00 -0.00 -0.01 0.01 0.00 0.02 0.01 0.01 72 1 0.03 0.00 -0.00 -0.02 -0.00 0.01 0.02 0.00 0.02 73 6 0.01 0.01 -0.00 0.01 -0.00 -0.00 0.02 0.00 0.01 74 1 0.01 0.02 -0.01 0.01 -0.02 -0.00 0.02 0.01 0.03 75 6 -0.01 -0.00 0.00 0.02 0.00 -0.00 0.01 -0.01 -0.02 76 1 -0.02 0.00 0.01 0.03 -0.00 -0.01 -0.00 -0.00 -0.05 77 6 -0.01 -0.02 0.00 0.02 0.02 0.00 0.01 -0.01 0.01 78 1 -0.02 -0.03 0.00 0.03 0.03 0.00 0.01 -0.01 0.01 79 16 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 55 56 57 A A A Frequencies -- 390.7744 393.7274 404.9039 Red. masses -- 3.2774 3.0160 2.7921 Frc consts -- 0.2949 0.2755 0.2697 IR Inten -- 1.6184 1.3020 0.1101 Atom AN X Y Z X Y Z X Y Z 1 28 -0.04 -0.01 -0.01 -0.01 -0.00 0.02 -0.01 0.00 -0.02 2 16 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 3 16 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 16 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 5 16 0.01 0.01 0.00 0.00 -0.00 -0.02 -0.00 0.00 0.01 6 7 0.04 0.05 0.04 0.14 0.03 0.00 0.03 0.01 0.01 7 7 0.01 0.03 0.02 0.01 0.02 -0.09 0.01 0.02 0.01 8 7 0.05 0.07 -0.08 -0.08 0.01 0.03 -0.02 -0.03 -0.01 9 7 0.02 0.02 0.05 -0.01 -0.02 -0.03 -0.03 -0.04 0.02 10 7 0.04 -0.07 -0.06 -0.00 -0.02 -0.02 -0.01 0.02 0.03 11 7 0.04 -0.06 -0.01 0.01 -0.02 -0.00 -0.01 0.02 0.00 12 5 0.05 -0.01 -0.02 0.02 0.00 -0.01 -0.00 -0.00 -0.02 13 6 0.02 0.07 0.03 0.10 0.06 -0.08 0.02 0.03 0.00 14 6 0.04 0.01 0.06 0.07 0.01 0.06 0.03 0.01 0.02 15 1 0.05 -0.01 0.09 0.08 -0.01 0.14 0.04 -0.00 0.02 16 6 0.01 0.00 0.04 -0.02 0.02 0.01 0.01 0.03 0.02 17 1 -0.00 -0.03 0.04 -0.10 0.03 0.03 -0.01 0.02 0.02 18 6 0.00 -0.00 0.00 -0.03 0.02 -0.11 0.00 0.00 -0.01 19 6 0.00 -0.06 0.03 -0.09 -0.06 -0.02 -0.01 -0.04 0.02 20 1 0.07 -0.08 0.06 0.02 -0.07 0.07 0.07 -0.07 0.05 21 1 -0.06 -0.12 0.03 -0.19 -0.12 0.03 -0.07 -0.09 0.04 22 1 0.01 -0.05 0.02 -0.16 -0.06 -0.06 -0.01 -0.02 0.00 23 6 0.00 0.01 -0.01 0.09 -0.11 0.01 0.00 -0.00 -0.01 24 1 -0.00 0.03 0.01 0.18 -0.21 -0.06 0.01 -0.00 -0.00 25 1 0.00 0.03 -0.01 0.18 -0.24 -0.02 0.01 -0.00 -0.01 26 1 0.01 0.01 -0.02 0.04 -0.07 0.25 0.00 -0.00 -0.00 27 6 -0.04 -0.05 -0.01 -0.05 0.08 0.09 -0.04 -0.03 -0.00 28 1 -0.09 -0.04 -0.09 -0.09 0.15 0.17 -0.08 -0.03 -0.07 29 1 -0.02 -0.03 -0.01 0.07 -0.07 0.24 -0.00 -0.02 0.02 30 1 -0.06 -0.12 0.03 -0.18 0.23 0.14 -0.07 -0.08 0.05 31 6 0.04 0.10 -0.02 -0.07 -0.02 -0.02 -0.02 -0.04 0.01 32 6 0.01 0.01 -0.09 -0.03 0.03 0.05 -0.05 -0.05 -0.03 33 1 0.00 -0.01 -0.15 -0.03 0.06 0.10 -0.06 -0.05 -0.06 34 6 -0.01 -0.04 0.01 0.02 0.01 0.02 -0.06 -0.05 -0.00 35 1 -0.04 -0.07 0.03 0.07 0.00 0.02 -0.08 -0.04 -0.01 36 6 0.01 0.02 0.07 0.01 -0.02 -0.05 -0.00 -0.01 0.00 37 6 -0.07 0.01 0.02 0.05 0.02 -0.03 0.03 0.10 0.03 38 1 -0.06 0.04 -0.07 0.02 0.02 0.04 -0.09 0.21 0.08 39 1 -0.16 -0.03 0.05 0.10 0.03 -0.04 0.03 0.05 0.02 40 1 -0.07 0.01 -0.00 0.09 0.03 -0.03 0.20 0.17 0.03 41 6 0.04 -0.07 0.02 -0.04 0.05 -0.00 0.01 0.00 0.00 42 1 0.06 -0.13 0.06 -0.06 0.09 -0.02 0.01 0.01 -0.02 43 1 0.00 -0.06 -0.11 -0.01 0.04 0.12 0.01 0.00 0.01 44 1 0.06 -0.16 0.04 -0.08 0.13 -0.03 0.02 0.01 0.01 45 6 0.01 0.05 -0.07 0.00 -0.05 0.04 0.09 0.03 -0.04 46 1 0.00 0.10 -0.19 0.01 -0.08 0.11 0.17 -0.02 -0.19 47 1 -0.00 0.19 -0.08 0.02 -0.14 0.06 0.19 0.15 0.03 48 1 0.01 -0.10 -0.14 -0.01 0.05 0.10 0.03 0.00 -0.01 49 6 0.04 -0.09 -0.05 -0.00 -0.03 -0.02 -0.01 0.03 0.02 50 1 0.03 -0.10 -0.05 -0.01 -0.03 -0.02 -0.01 0.04 0.02 51 6 0.04 -0.07 -0.06 0.00 -0.03 -0.02 -0.01 0.01 0.03 52 1 0.04 -0.06 -0.07 0.00 -0.03 -0.02 -0.01 0.01 0.03 53 6 0.05 -0.06 -0.03 0.02 -0.01 -0.01 -0.02 0.01 0.01 54 1 0.06 -0.04 -0.01 0.03 -0.01 -0.00 -0.02 0.00 -0.00 55 6 0.03 -0.05 0.02 0.01 -0.01 0.00 -0.01 0.02 -0.01 56 6 -0.09 0.12 0.04 -0.03 0.03 0.01 0.02 -0.03 -0.02 57 1 -0.05 0.24 -0.15 -0.03 0.06 -0.05 0.02 -0.07 0.04 58 1 -0.19 0.18 0.13 -0.05 0.04 0.02 0.05 -0.05 -0.06 59 1 -0.16 0.13 0.15 -0.05 0.04 0.04 0.04 -0.05 -0.05 60 6 -0.07 0.01 0.03 -0.02 0.01 0.01 0.03 0.01 -0.00 61 1 -0.15 -0.09 0.10 -0.04 -0.02 0.02 0.05 0.03 -0.01 62 1 -0.03 0.11 -0.03 -0.01 0.03 -0.01 0.01 -0.03 0.02 63 1 -0.18 0.09 0.02 -0.04 0.03 0.01 0.06 -0.00 0.00 64 6 0.02 0.05 0.06 0.00 0.01 0.02 -0.01 -0.02 -0.01 65 1 0.08 0.04 0.19 0.02 0.00 0.06 -0.04 -0.02 -0.04 66 1 -0.02 0.18 0.09 -0.01 0.04 0.03 -0.02 -0.06 -0.02 67 1 -0.04 0.08 -0.02 -0.01 0.02 0.00 0.02 -0.03 0.03 68 6 0.01 0.01 -0.00 0.00 -0.01 -0.04 -0.00 0.00 -0.04 69 6 -0.02 -0.01 -0.01 -0.00 -0.01 0.05 -0.00 -0.00 -0.14 70 1 -0.05 0.00 -0.02 -0.01 0.00 0.11 -0.00 -0.01 -0.29 71 6 -0.03 -0.01 0.01 -0.01 -0.00 0.01 0.01 0.01 0.17 72 1 -0.02 -0.00 0.03 0.00 0.00 0.02 0.01 0.01 0.37 73 6 -0.04 -0.00 0.00 -0.02 -0.00 -0.05 0.01 -0.00 -0.04 74 1 -0.04 -0.01 -0.00 -0.02 -0.00 -0.10 0.00 -0.01 -0.09 75 6 -0.03 0.01 -0.01 -0.01 0.00 0.04 0.00 -0.01 -0.13 76 1 -0.01 0.00 -0.03 -0.01 0.00 0.09 0.00 -0.01 -0.28 77 6 -0.02 0.02 0.01 -0.01 0.00 0.01 0.01 0.01 0.17 78 1 -0.03 0.01 0.02 -0.02 -0.00 0.03 0.02 0.02 0.39 79 16 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 0.00 58 59 60 A A A Frequencies -- 408.4921 412.7438 421.0920 Red. masses -- 2.7534 3.7903 2.7158 Frc consts -- 0.2707 0.3804 0.2837 IR Inten -- 0.1393 0.3712 0.9457 Atom AN X Y Z X Y Z X Y Z 1 28 0.02 -0.01 -0.03 0.08 -0.01 -0.01 -0.02 -0.00 0.02 2 16 -0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 3 16 0.00 -0.00 -0.01 0.00 0.00 -0.03 0.00 -0.00 0.02 4 16 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 5 16 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 6 7 -0.01 0.02 0.01 -0.09 -0.00 0.00 0.00 0.02 0.08 7 7 0.00 0.01 0.02 -0.03 -0.04 0.01 -0.03 -0.06 -0.03 8 7 -0.07 -0.01 -0.02 -0.14 0.05 0.04 0.02 0.01 -0.07 9 7 -0.05 -0.05 0.02 -0.03 -0.02 -0.01 -0.02 -0.01 0.00 10 7 0.01 0.00 0.02 0.03 -0.04 -0.07 0.00 0.01 -0.01 11 7 0.00 -0.00 -0.00 0.03 -0.06 -0.01 -0.00 0.01 0.00 12 5 -0.02 -0.01 -0.01 -0.05 -0.00 0.01 0.01 -0.01 0.02 13 6 -0.01 0.02 0.02 -0.05 -0.06 0.01 -0.01 0.01 0.01 14 6 0.00 0.01 -0.00 -0.06 -0.02 -0.03 -0.04 -0.06 0.12 15 1 0.00 0.01 -0.01 -0.07 -0.01 -0.04 -0.03 -0.07 0.20 16 6 0.02 -0.00 -0.00 -0.01 -0.06 -0.03 -0.07 -0.11 0.05 17 1 0.04 -0.02 -0.01 0.03 -0.07 -0.05 -0.13 -0.11 0.06 18 6 -0.01 0.01 0.02 -0.01 -0.00 0.04 0.01 -0.04 -0.03 19 6 0.02 -0.03 0.01 0.03 0.06 -0.03 -0.04 0.13 -0.06 20 1 0.07 -0.07 0.01 -0.07 0.08 -0.11 -0.24 0.23 -0.12 21 1 -0.02 -0.08 0.00 0.13 0.13 -0.08 0.14 0.32 -0.02 22 1 0.06 -0.01 0.02 0.09 0.07 0.01 -0.12 0.09 -0.08 23 6 -0.02 0.02 0.01 -0.03 0.03 0.03 0.04 -0.02 -0.04 24 1 -0.02 0.03 0.02 -0.05 0.05 0.05 0.02 0.00 -0.02 25 1 -0.02 0.03 0.01 -0.04 0.05 0.03 0.05 -0.02 -0.06 26 1 -0.01 0.01 -0.00 -0.02 0.03 -0.01 0.05 -0.01 -0.05 27 6 -0.03 -0.03 -0.03 0.06 0.04 -0.02 0.14 0.10 0.06 28 1 -0.05 -0.04 -0.09 0.14 0.01 0.05 0.26 0.12 0.33 29 1 -0.04 0.02 -0.05 -0.03 0.07 -0.10 0.09 -0.03 0.08 30 1 -0.02 -0.10 -0.01 0.15 0.07 -0.11 0.19 0.34 -0.07 31 6 -0.06 -0.04 0.00 -0.10 -0.01 -0.01 0.01 0.03 -0.03 32 6 -0.09 -0.04 -0.02 -0.07 0.07 0.10 -0.02 -0.05 -0.09 33 1 -0.09 -0.04 -0.03 -0.07 0.13 0.15 -0.02 -0.08 -0.14 34 6 -0.08 -0.07 0.01 0.03 -0.01 0.08 -0.05 -0.06 -0.03 35 1 -0.08 -0.06 0.01 0.12 -0.04 0.11 -0.09 -0.07 -0.03 36 6 -0.01 -0.03 -0.00 -0.02 -0.00 -0.06 0.00 -0.01 0.01 37 6 0.05 0.13 0.04 0.06 0.02 0.00 0.01 0.04 0.02 38 1 -0.12 0.29 0.14 0.02 0.03 0.09 -0.04 0.09 0.04 39 1 0.05 0.09 0.02 0.15 0.02 -0.05 -0.01 0.04 0.02 40 1 0.27 0.24 0.03 0.10 0.03 0.04 0.07 0.08 -0.01 41 6 0.01 0.01 -0.00 -0.04 0.04 -0.04 0.02 -0.00 0.01 42 1 0.01 0.04 -0.05 -0.06 0.07 -0.05 0.02 0.01 -0.02 43 1 0.03 0.01 0.03 -0.02 0.04 0.01 0.03 -0.00 0.02 44 1 0.04 0.04 0.02 -0.05 0.07 -0.05 0.04 0.01 0.03 45 6 0.13 0.03 -0.05 0.02 -0.01 0.04 0.05 0.01 -0.03 46 1 0.23 -0.04 -0.25 0.05 -0.06 0.07 0.08 -0.01 -0.12 47 1 0.26 0.20 0.05 0.06 -0.06 0.08 0.09 0.08 0.01 48 1 0.05 0.01 -0.01 -0.01 0.10 0.10 0.02 -0.03 -0.03 49 6 0.01 0.01 0.01 0.04 -0.07 -0.05 0.01 0.01 -0.01 50 1 0.01 0.02 0.01 0.05 -0.09 -0.05 0.01 0.00 -0.01 51 6 0.01 -0.01 0.01 0.03 -0.04 -0.07 -0.01 0.02 -0.01 52 1 0.02 -0.02 0.02 0.03 -0.03 -0.08 -0.01 0.03 -0.02 53 6 0.01 -0.01 -0.00 0.03 -0.04 -0.03 -0.01 0.02 0.00 54 1 0.00 -0.02 -0.01 0.02 -0.03 -0.01 -0.01 0.02 0.01 55 6 -0.00 -0.00 -0.01 0.03 -0.06 0.04 -0.01 0.00 0.00 56 6 0.00 0.00 -0.00 -0.07 0.07 0.06 0.01 -0.01 0.00 57 1 0.01 0.01 -0.00 -0.04 0.18 -0.11 0.01 -0.01 0.02 58 1 0.00 0.01 0.01 -0.15 0.13 0.14 0.01 -0.01 0.01 59 1 0.01 0.01 -0.01 -0.13 0.09 0.16 0.02 -0.01 -0.01 60 6 -0.00 -0.00 0.01 -0.07 -0.02 -0.00 0.00 -0.01 -0.01 61 1 -0.00 -0.01 0.01 -0.14 -0.08 0.02 0.02 0.01 -0.02 62 1 -0.01 -0.02 0.01 -0.03 0.11 -0.06 0.00 -0.02 -0.00 63 1 0.01 0.01 0.01 -0.18 -0.00 -0.02 0.01 -0.02 -0.01 64 6 -0.01 0.00 -0.00 0.05 0.04 0.04 -0.00 -0.00 -0.01 65 1 -0.00 0.00 0.01 0.12 0.06 0.10 -0.01 0.00 -0.03 66 1 -0.02 0.01 -0.00 0.09 0.13 0.07 0.01 -0.01 -0.01 67 1 -0.01 0.00 -0.00 -0.03 0.09 -0.05 -0.00 0.00 -0.01 68 6 -0.01 0.01 -0.01 -0.01 0.03 0.00 0.00 0.00 0.03 69 6 0.01 0.02 0.14 -0.00 0.04 -0.07 -0.00 -0.00 -0.01 70 1 0.01 0.03 0.30 -0.00 0.03 -0.16 -0.01 0.00 -0.03 71 6 0.00 0.01 -0.10 0.00 0.02 0.06 -0.00 -0.00 -0.01 72 1 -0.01 -0.01 -0.23 -0.03 0.00 0.12 -0.00 -0.00 -0.03 73 6 0.02 0.00 -0.02 0.04 -0.01 0.00 -0.00 0.00 0.02 74 1 0.02 -0.01 -0.03 0.04 -0.03 0.01 -0.00 0.00 0.05 75 6 0.02 0.00 0.12 0.04 -0.00 -0.06 -0.00 0.00 -0.01 76 1 0.02 0.01 0.27 0.05 -0.01 -0.14 0.00 -0.00 -0.03 77 6 0.01 0.00 -0.11 0.04 0.02 0.06 -0.00 0.00 -0.01 78 1 0.03 0.01 -0.25 0.07 0.05 0.13 -0.00 0.00 -0.03 79 16 -0.01 -0.00 0.00 -0.02 -0.01 0.01 0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 433.7892 445.2652 454.8329 Red. masses -- 26.8796 2.9914 3.1588 Frc consts -- 2.9801 0.3494 0.3850 IR Inten -- 2.0829 0.5484 1.9704 Atom AN X Y Z X Y Z X Y Z 1 28 0.04 0.04 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.01 2 16 -0.00 -0.13 0.05 -0.00 0.00 -0.00 -0.01 0.01 0.01 3 16 -0.00 -0.05 0.64 0.00 0.00 -0.01 -0.00 -0.00 -0.02 4 16 -0.12 -0.05 -0.09 0.00 -0.00 -0.00 0.02 -0.01 0.01 5 16 -0.09 -0.02 -0.06 0.00 0.00 -0.00 -0.01 0.01 0.00 6 7 -0.01 -0.04 -0.04 0.00 0.00 0.00 -0.01 -0.00 -0.01 7 7 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.06 0.08 0.03 8 7 -0.06 -0.00 0.04 0.01 -0.00 -0.00 0.00 0.00 -0.01 9 7 -0.01 -0.02 0.00 -0.00 0.00 -0.00 0.05 -0.09 0.06 10 7 0.01 0.00 -0.00 0.05 0.03 0.01 -0.00 -0.00 0.00 11 7 -0.01 -0.01 -0.01 -0.10 -0.06 -0.03 -0.00 -0.00 0.00 12 5 -0.02 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.01 13 6 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.05 0.09 0.03 14 6 -0.01 -0.00 -0.05 -0.00 -0.00 0.00 0.02 -0.06 -0.04 15 1 -0.01 -0.01 -0.08 -0.00 -0.00 0.01 0.06 -0.14 -0.07 16 6 -0.02 0.04 -0.02 -0.00 -0.00 0.00 -0.06 0.08 0.02 17 1 -0.00 0.05 -0.02 -0.00 -0.01 0.00 -0.07 0.08 0.03 18 6 0.02 -0.02 0.02 0.00 -0.00 0.00 0.07 -0.07 -0.04 19 6 0.01 0.01 0.02 0.00 0.00 -0.00 -0.03 0.03 0.02 20 1 0.02 -0.01 -0.00 -0.00 0.01 -0.01 -0.06 0.07 0.04 21 1 0.01 0.02 0.05 0.01 0.01 -0.00 0.00 0.14 0.16 22 1 0.00 0.03 -0.00 0.01 0.00 0.00 -0.18 0.04 -0.07 23 6 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.05 -0.01 -0.11 24 1 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.01 0.06 -0.06 25 1 -0.03 0.03 0.00 -0.00 0.00 0.00 0.02 0.05 -0.12 26 1 -0.00 -0.01 -0.06 -0.00 0.00 -0.00 0.10 -0.02 -0.25 27 6 -0.00 -0.05 0.00 0.00 -0.00 -0.00 0.03 -0.11 0.07 28 1 -0.04 -0.05 -0.05 0.01 -0.00 0.00 -0.08 -0.03 0.07 29 1 0.01 -0.03 0.01 -0.00 0.00 -0.00 0.10 -0.23 0.17 30 1 -0.02 -0.09 0.03 0.01 -0.00 -0.00 -0.05 -0.09 0.13 31 6 -0.04 -0.05 0.02 0.00 -0.00 0.00 0.05 -0.09 0.05 32 6 -0.03 0.04 0.06 0.00 -0.01 -0.01 -0.03 0.07 -0.05 33 1 -0.04 0.08 0.09 0.00 -0.02 -0.01 -0.07 0.16 -0.10 34 6 0.02 0.00 0.04 -0.01 -0.00 -0.01 0.05 -0.08 0.05 35 1 0.06 0.00 0.05 -0.02 -0.00 -0.01 0.07 -0.10 0.06 36 6 -0.02 0.01 -0.04 0.00 -0.00 -0.00 -0.05 0.10 -0.05 37 6 0.04 0.01 0.01 0.00 0.00 -0.00 0.03 -0.04 0.01 38 1 0.00 0.03 0.04 -0.00 0.01 0.00 0.08 -0.12 0.04 39 1 0.11 -0.04 -0.05 0.00 0.01 0.00 0.19 -0.08 -0.09 40 1 0.08 0.01 0.08 0.01 0.01 -0.01 -0.06 -0.12 0.18 41 6 -0.03 0.02 -0.03 0.00 0.00 0.00 -0.07 0.01 -0.12 42 1 -0.03 0.02 -0.03 -0.00 0.01 -0.00 -0.03 -0.09 -0.02 43 1 -0.04 0.02 -0.02 0.00 0.00 0.01 -0.15 0.01 -0.27 44 1 -0.04 0.03 -0.04 0.00 0.01 0.00 -0.09 -0.09 -0.13 45 6 0.01 0.01 0.02 0.00 -0.00 -0.00 -0.01 0.12 0.05 46 1 0.03 -0.03 0.05 0.00 -0.00 -0.01 0.07 0.02 0.09 47 1 0.04 -0.03 0.05 0.01 -0.00 0.00 0.06 0.08 0.10 48 1 -0.01 0.09 0.07 0.00 -0.01 -0.00 -0.02 0.28 0.13 49 6 -0.00 -0.01 -0.01 -0.11 -0.06 -0.03 -0.00 -0.00 0.00 50 1 -0.00 -0.02 -0.01 -0.15 -0.08 -0.05 -0.00 0.00 0.00 51 6 0.01 -0.00 -0.00 0.08 0.05 0.02 0.00 -0.00 0.00 52 1 0.02 0.00 -0.00 0.19 0.11 0.06 0.01 -0.00 0.01 53 6 -0.02 -0.02 -0.01 -0.15 -0.08 -0.04 -0.00 -0.00 0.00 54 1 -0.03 -0.03 -0.02 -0.19 -0.10 -0.06 0.00 -0.00 0.00 55 6 0.02 -0.00 0.01 0.14 0.08 0.05 0.00 0.00 -0.00 56 6 -0.01 0.01 0.01 -0.06 -0.03 -0.02 0.00 -0.00 -0.01 57 1 -0.02 0.01 -0.02 -0.16 -0.10 -0.05 -0.00 -0.00 -0.00 58 1 -0.02 0.01 -0.01 -0.09 -0.04 -0.29 0.00 -0.00 -0.01 59 1 -0.03 0.00 0.04 -0.20 -0.14 0.19 -0.00 -0.00 -0.00 60 6 -0.00 0.02 -0.00 0.04 0.18 -0.02 0.00 0.00 0.00 61 1 -0.03 -0.00 0.00 -0.10 0.08 -0.02 -0.00 -0.00 0.01 62 1 0.00 0.06 -0.01 0.08 0.39 -0.06 -0.00 0.00 0.00 63 1 -0.03 0.02 -0.01 -0.08 0.19 -0.04 0.00 0.01 0.00 64 6 0.03 -0.00 0.01 0.16 -0.08 0.07 -0.00 -0.00 0.00 65 1 0.02 -0.00 0.00 0.03 -0.13 -0.03 -0.00 -0.00 0.01 66 1 0.03 -0.01 0.01 0.11 -0.20 0.04 -0.01 -0.00 0.00 67 1 0.03 -0.00 0.01 0.32 -0.17 0.19 0.00 -0.00 0.01 68 6 -0.01 0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 69 6 0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.02 70 1 0.01 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.03 71 6 0.00 0.01 0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.01 72 1 -0.01 0.00 0.02 -0.00 0.00 -0.01 0.00 0.00 -0.02 73 6 0.02 -0.00 -0.02 -0.01 0.00 -0.00 0.00 0.00 -0.01 74 1 0.01 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 75 6 0.01 -0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 76 1 0.01 -0.00 0.02 -0.00 0.00 0.02 -0.00 0.00 0.03 77 6 0.01 0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 78 1 0.02 0.01 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 79 16 0.18 0.19 -0.53 -0.00 -0.00 0.01 -0.00 -0.00 0.01 64 65 66 A A A Frequencies -- 462.8274 486.2807 491.5448 Red. masses -- 3.4981 3.1281 26.4937 Frc consts -- 0.4415 0.4358 3.7715 IR Inten -- 2.1966 0.9947 13.8020 Atom AN X Y Z X Y Z X Y Z 1 28 -0.04 0.02 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.01 2 16 0.00 0.00 0.01 0.01 0.00 0.00 0.16 0.02 0.04 3 16 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.35 -0.39 -0.11 4 16 -0.01 0.01 -0.01 0.00 0.01 0.00 0.38 0.28 0.40 5 16 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.13 0.10 -0.07 6 7 0.04 -0.01 0.02 -0.00 -0.03 -0.00 0.01 0.00 0.00 7 7 0.08 -0.11 -0.04 0.03 0.01 0.02 0.01 -0.02 -0.00 8 7 0.03 -0.02 -0.02 0.02 -0.01 -0.01 -0.02 0.01 -0.01 9 7 0.06 -0.11 0.06 -0.00 -0.01 0.01 0.01 0.02 -0.05 10 7 0.00 -0.00 -0.00 -0.03 0.04 0.05 -0.00 0.00 0.01 11 7 -0.00 0.00 0.01 -0.01 0.08 -0.10 -0.00 0.00 -0.01 12 5 0.02 -0.01 0.00 -0.02 0.01 0.05 -0.01 -0.00 -0.03 13 6 0.07 -0.09 -0.02 0.01 -0.02 0.02 0.01 -0.01 0.01 14 6 -0.01 0.07 0.07 0.02 0.01 -0.03 -0.01 0.02 0.02 15 1 -0.07 0.18 0.13 0.02 0.02 -0.06 -0.02 0.03 0.03 16 6 0.07 -0.09 -0.00 0.04 0.04 0.01 0.00 -0.02 0.00 17 1 0.06 -0.07 0.00 0.06 0.07 0.02 0.01 -0.02 0.00 18 6 -0.08 0.07 0.03 -0.01 0.01 -0.04 -0.02 -0.00 0.01 19 6 0.02 -0.03 -0.02 -0.03 -0.03 -0.01 0.00 -0.02 -0.01 20 1 0.06 -0.07 -0.04 0.03 -0.03 0.05 -0.01 -0.03 -0.02 21 1 -0.02 -0.14 -0.16 -0.09 -0.08 -0.01 -0.00 -0.04 -0.04 22 1 0.18 -0.03 0.07 -0.06 -0.05 -0.02 0.03 -0.02 0.01 23 6 -0.06 0.01 0.12 0.02 -0.01 -0.02 -0.00 0.00 0.02 24 1 0.01 -0.07 0.06 0.05 -0.03 -0.02 0.01 0.00 0.04 25 1 -0.02 -0.06 0.13 0.06 -0.04 -0.04 0.02 -0.01 0.00 26 1 -0.11 0.02 0.27 0.01 -0.00 0.04 -0.01 0.01 0.05 27 6 -0.03 0.12 -0.07 -0.03 0.03 -0.00 0.00 0.02 -0.01 28 1 0.11 0.03 -0.06 -0.03 0.03 0.00 0.04 -0.00 0.01 29 1 -0.09 0.26 -0.17 0.02 0.01 0.03 -0.01 0.04 -0.02 30 1 0.05 0.13 -0.14 -0.06 0.07 0.01 0.01 0.04 -0.03 31 6 0.06 -0.08 0.04 0.02 -0.01 0.01 -0.01 -0.01 -0.04 32 6 -0.02 0.06 -0.08 -0.00 -0.03 -0.03 0.03 -0.01 0.02 33 1 -0.07 0.15 -0.16 -0.01 -0.04 -0.05 0.04 -0.01 0.06 34 6 0.04 -0.09 0.02 -0.03 -0.02 -0.01 0.04 0.02 -0.03 35 1 0.03 -0.09 0.02 -0.05 -0.01 -0.02 0.08 0.02 -0.03 36 6 -0.04 0.09 -0.04 -0.01 -0.00 -0.01 -0.01 0.00 0.04 37 6 0.01 -0.03 0.00 0.01 0.01 0.00 -0.04 -0.02 0.03 38 1 0.06 -0.09 0.02 -0.01 0.01 0.03 -0.01 -0.03 -0.03 39 1 0.14 -0.07 -0.08 0.03 0.01 -0.01 -0.09 -0.03 0.05 40 1 -0.06 -0.09 0.14 0.03 0.01 0.01 -0.08 -0.03 0.02 41 6 -0.06 0.00 -0.10 -0.01 0.01 -0.01 0.03 -0.01 0.03 42 1 -0.03 -0.09 -0.01 -0.01 0.01 -0.02 0.04 -0.00 -0.02 43 1 -0.14 0.00 -0.23 -0.01 0.00 -0.01 0.03 -0.00 0.01 44 1 -0.08 -0.08 -0.12 -0.01 0.01 -0.01 0.08 -0.02 0.07 45 6 0.00 0.11 0.04 0.01 -0.00 -0.00 -0.01 0.02 -0.00 46 1 0.07 0.02 0.06 0.03 -0.02 -0.01 -0.00 0.02 -0.03 47 1 0.06 0.09 0.09 0.03 -0.00 0.01 -0.02 0.08 -0.02 48 1 -0.00 0.25 0.11 0.00 0.02 0.01 0.01 -0.03 -0.04 49 6 0.00 -0.00 0.00 -0.05 0.13 -0.05 -0.01 0.00 -0.00 50 1 0.01 -0.01 0.00 -0.11 0.22 -0.04 0.00 0.02 0.00 51 6 -0.01 0.01 -0.00 0.02 -0.03 0.01 0.01 -0.00 0.01 52 1 -0.01 0.02 -0.01 0.05 -0.10 0.06 0.01 -0.01 0.01 53 6 -0.01 0.01 0.01 0.03 0.00 -0.12 -0.00 -0.01 -0.01 54 1 -0.01 0.01 0.02 0.11 -0.06 -0.22 -0.01 -0.01 -0.01 55 6 -0.00 0.01 -0.01 -0.02 -0.04 0.13 0.01 0.00 0.01 56 6 0.01 -0.00 -0.02 -0.05 -0.03 0.20 -0.02 -0.01 -0.00 57 1 0.01 -0.02 0.01 -0.05 0.03 0.10 0.00 -0.00 0.00 58 1 0.02 -0.01 -0.03 -0.09 0.00 0.25 -0.05 0.01 -0.03 59 1 0.02 -0.01 -0.03 -0.09 0.01 0.25 -0.03 -0.06 0.02 60 6 0.01 0.01 0.00 -0.03 -0.08 -0.05 0.00 0.01 -0.00 61 1 0.01 0.01 0.01 0.05 0.04 -0.16 -0.00 0.01 -0.01 62 1 0.00 -0.01 0.01 0.04 -0.00 -0.15 0.01 0.02 -0.01 63 1 0.02 0.02 0.01 -0.14 -0.31 -0.12 -0.01 -0.00 -0.01 64 6 -0.01 -0.00 -0.00 0.09 -0.00 -0.01 0.01 -0.01 0.01 65 1 -0.02 -0.01 -0.00 0.03 0.03 -0.17 0.01 0.00 -0.00 66 1 -0.03 -0.01 -0.01 0.35 -0.02 0.04 0.00 -0.03 0.01 67 1 0.00 -0.01 0.01 0.06 0.01 -0.14 0.01 -0.01 0.03 68 6 0.01 -0.00 0.00 -0.00 -0.00 0.12 -0.01 -0.00 -0.11 69 6 -0.00 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 70 1 -0.01 -0.00 0.00 0.02 -0.02 -0.10 0.01 0.01 0.08 71 6 -0.00 -0.00 -0.00 0.01 0.00 -0.05 0.00 0.00 0.04 72 1 0.00 -0.00 -0.01 0.00 -0.00 -0.14 0.00 0.01 0.13 73 6 -0.01 0.00 0.00 0.01 0.01 0.08 0.01 -0.00 -0.07 74 1 -0.01 0.00 0.00 0.01 0.01 0.13 0.01 -0.01 -0.11 75 6 -0.01 0.00 0.00 -0.00 -0.01 -0.05 0.01 -0.00 0.05 76 1 -0.00 0.00 -0.00 -0.02 -0.01 -0.15 0.00 0.00 0.14 77 6 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 78 1 -0.01 -0.00 -0.01 -0.00 -0.01 -0.07 0.01 0.00 0.07 79 16 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.06 0.01 -0.27 67 68 69 A A A Frequencies -- 494.6730 505.4614 507.4997 Red. masses -- 3.5820 12.2855 4.4244 Frc consts -- 0.5164 1.8494 0.6714 IR Inten -- 5.7961 5.7437 2.9964 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.00 -0.02 -0.01 0.00 0.00 -0.00 0.02 -0.00 2 16 0.02 -0.00 0.01 -0.02 -0.01 -0.01 0.04 0.01 0.01 3 16 -0.01 -0.02 -0.00 -0.11 -0.12 -0.04 -0.01 -0.01 0.00 4 16 0.01 0.02 0.01 -0.19 0.30 -0.04 -0.08 0.07 -0.03 5 16 0.00 0.00 0.00 0.29 -0.23 0.11 0.09 -0.07 0.04 6 7 -0.01 -0.03 -0.00 0.03 0.05 -0.01 -0.05 -0.03 0.03 7 7 0.03 0.02 0.04 -0.05 0.01 -0.09 0.03 0.01 0.12 8 7 0.01 0.03 0.00 0.05 0.01 0.01 -0.06 -0.03 -0.01 9 7 -0.03 0.01 0.04 -0.02 0.01 0.09 0.03 -0.04 -0.12 10 7 0.02 -0.02 -0.05 -0.01 -0.00 0.01 0.01 -0.00 -0.01 11 7 0.00 -0.05 0.06 0.00 0.01 -0.01 -0.00 -0.02 0.01 12 5 0.01 -0.00 0.06 0.05 0.04 -0.00 -0.07 -0.04 -0.00 13 6 0.00 -0.03 0.03 0.01 0.05 -0.10 -0.03 -0.04 0.12 14 6 0.03 0.00 -0.04 -0.01 -0.03 0.02 0.02 0.00 -0.03 15 1 0.02 0.02 -0.09 0.02 -0.10 0.07 0.01 0.02 -0.11 16 6 0.06 0.05 0.02 -0.10 -0.02 -0.05 0.10 0.04 0.06 17 1 0.09 0.08 0.02 -0.19 -0.10 -0.04 0.19 0.10 0.06 18 6 -0.01 0.01 -0.05 0.07 0.02 0.06 -0.05 -0.04 -0.07 19 6 -0.04 -0.03 -0.02 0.09 0.08 0.07 -0.11 -0.04 -0.08 20 1 0.03 -0.03 0.06 0.02 0.09 0.01 -0.08 -0.02 -0.01 21 1 -0.10 -0.09 -0.00 0.16 0.15 0.09 -0.14 -0.06 -0.06 22 1 -0.08 -0.07 -0.03 0.09 0.11 0.06 -0.17 -0.09 -0.09 23 6 0.03 -0.02 -0.03 -0.04 0.02 0.01 0.05 -0.01 -0.06 24 1 0.05 -0.03 -0.02 -0.09 -0.02 -0.08 0.06 0.07 0.06 25 1 0.07 -0.04 -0.06 -0.18 0.05 0.13 0.18 -0.03 -0.18 26 1 0.02 -0.00 0.03 -0.05 -0.03 -0.10 0.09 0.05 -0.00 27 6 -0.03 0.03 -0.00 0.02 -0.08 0.01 0.00 0.06 0.01 28 1 -0.04 0.04 0.01 -0.09 -0.03 -0.06 0.11 0.02 0.10 29 1 0.02 0.00 0.04 -0.04 -0.10 -0.03 0.08 0.04 0.07 30 1 -0.08 0.07 0.02 0.07 -0.25 0.03 -0.06 0.25 -0.01 31 6 -0.00 0.04 0.02 0.03 0.05 0.07 -0.05 -0.08 -0.09 32 6 -0.04 -0.00 -0.01 -0.03 -0.01 -0.02 0.03 0.03 0.03 33 1 -0.04 -0.02 -0.04 -0.04 -0.04 -0.09 0.04 0.09 0.11 34 6 -0.05 -0.02 0.04 -0.08 -0.01 0.06 0.12 0.01 -0.08 35 1 -0.08 -0.04 0.05 -0.17 -0.03 0.06 0.24 0.05 -0.09 36 6 0.01 -0.02 -0.04 0.04 -0.00 -0.06 -0.07 0.00 0.08 37 6 0.05 0.02 -0.03 0.08 0.01 -0.08 -0.11 -0.01 0.11 38 1 -0.00 0.04 0.04 0.04 0.03 -0.01 -0.06 -0.04 0.03 39 1 0.09 0.04 -0.04 0.12 0.03 -0.09 -0.16 -0.04 0.12 40 1 0.11 0.05 -0.04 0.13 0.03 -0.08 -0.17 -0.05 0.12 41 6 -0.02 0.01 -0.02 -0.04 0.01 -0.03 0.05 -0.02 0.03 42 1 -0.04 0.03 -0.00 -0.06 -0.01 0.07 0.07 0.01 -0.10 43 1 -0.01 0.01 0.05 -0.07 -0.01 0.04 0.08 0.01 -0.06 44 1 -0.06 0.05 -0.05 -0.15 0.06 -0.12 0.20 -0.08 0.15 45 6 0.01 -0.04 -0.00 -0.00 -0.05 0.01 0.01 0.08 -0.00 46 1 -0.00 -0.04 0.02 -0.06 0.00 0.07 0.10 -0.01 -0.10 47 1 0.03 -0.10 0.01 -0.00 -0.20 0.01 0.01 0.28 -0.01 48 1 -0.02 -0.02 0.03 -0.05 -0.01 0.05 0.08 0.05 -0.06 49 6 0.03 -0.08 0.01 -0.02 0.01 0.00 0.03 -0.01 0.00 50 1 0.06 -0.15 -0.00 -0.04 0.01 -0.00 0.05 -0.03 0.00 51 6 -0.02 0.03 -0.03 -0.01 -0.02 0.00 0.02 0.02 -0.00 52 1 -0.04 0.09 -0.07 -0.01 -0.04 0.01 0.02 0.05 -0.01 53 6 -0.02 0.01 0.07 0.02 -0.00 -0.01 -0.02 -0.00 0.01 54 1 -0.07 0.06 0.14 0.04 -0.00 -0.02 -0.05 0.00 0.03 55 6 0.02 0.02 -0.07 -0.00 0.00 0.01 0.01 0.00 -0.02 56 6 0.02 0.02 -0.10 -0.00 -0.00 0.01 0.00 0.01 -0.02 57 1 0.02 -0.01 -0.06 0.01 0.01 0.01 0.01 0.01 -0.02 58 1 0.04 0.00 -0.13 -0.01 0.00 0.01 0.00 0.01 -0.03 59 1 0.04 -0.00 -0.12 -0.01 -0.01 0.01 0.01 -0.00 -0.03 60 6 0.01 0.04 0.02 0.00 -0.00 -0.00 0.00 0.01 0.01 61 1 -0.03 -0.02 0.08 0.01 0.01 -0.01 -0.01 -0.01 0.02 62 1 -0.02 0.01 0.08 0.00 -0.00 -0.01 -0.01 0.01 0.02 63 1 0.06 0.16 0.06 -0.00 -0.02 -0.01 0.01 0.04 0.01 64 6 -0.04 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 65 1 -0.01 -0.01 0.09 -0.00 0.00 -0.01 0.01 -0.00 0.02 66 1 -0.17 0.01 -0.02 0.01 -0.01 0.00 -0.04 -0.00 -0.00 67 1 -0.03 -0.00 0.07 -0.00 -0.00 0.01 -0.01 0.00 0.02 68 6 0.02 0.02 0.27 0.03 -0.01 0.01 -0.04 0.01 -0.02 69 6 -0.01 -0.00 -0.02 -0.00 -0.03 0.00 0.00 0.04 -0.00 70 1 -0.02 -0.01 -0.23 -0.01 -0.02 0.00 0.02 0.03 0.01 71 6 -0.01 -0.01 -0.11 -0.00 -0.02 -0.00 0.01 0.02 0.01 72 1 -0.01 -0.02 -0.33 0.02 0.00 -0.01 -0.03 -0.00 0.03 73 6 -0.01 0.01 0.17 -0.03 0.00 0.00 0.05 -0.00 -0.01 74 1 -0.01 0.01 0.29 -0.03 0.01 0.00 0.05 -0.01 -0.02 75 6 -0.01 0.00 -0.13 -0.02 0.01 -0.00 0.03 -0.02 0.01 76 1 -0.00 -0.01 -0.36 -0.01 0.01 -0.00 0.01 -0.01 0.03 77 6 -0.00 0.01 0.01 -0.01 0.00 -0.00 0.01 -0.00 -0.00 78 1 -0.01 0.01 -0.16 -0.04 -0.02 -0.00 0.06 0.02 0.01 79 16 -0.01 -0.00 -0.02 0.05 0.02 -0.03 -0.04 -0.00 -0.01 70 71 72 A A A Frequencies -- 510.9305 523.8233 584.9963 Red. masses -- 21.8480 3.5023 3.1327 Frc consts -- 3.3604 0.5662 0.6316 IR Inten -- 11.8098 1.0026 3.8936 Atom AN X Y Z X Y Z X Y Z 1 28 -0.01 -0.01 -0.02 0.00 -0.00 -0.04 0.00 -0.00 -0.00 2 16 0.53 0.08 0.15 -0.03 -0.01 -0.00 0.00 0.00 -0.00 3 16 0.07 0.10 0.07 -0.01 -0.01 -0.00 0.00 0.00 0.00 4 16 -0.08 -0.05 -0.07 0.00 0.01 0.00 -0.00 0.00 -0.00 5 16 0.03 -0.02 0.02 0.01 -0.00 0.01 0.00 0.00 -0.00 6 7 0.00 0.04 0.00 -0.05 -0.03 0.01 -0.00 0.00 -0.00 7 7 -0.03 0.01 -0.02 0.03 -0.01 0.13 -0.01 0.01 0.01 8 7 0.05 0.03 -0.00 0.05 0.03 -0.00 -0.01 -0.00 0.01 9 7 -0.02 0.04 0.08 -0.02 0.05 0.11 -0.01 0.01 -0.01 10 7 -0.02 -0.00 0.01 0.00 0.00 -0.00 0.06 -0.07 -0.05 11 7 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.03 12 5 0.03 0.03 -0.02 0.00 -0.00 -0.02 0.04 -0.05 -0.01 13 6 -0.00 0.02 -0.02 -0.03 -0.04 0.12 -0.01 0.01 0.01 14 6 -0.01 -0.02 0.01 -0.00 0.02 -0.03 -0.01 0.02 -0.00 15 1 0.01 -0.05 0.03 -0.02 0.06 -0.12 -0.01 0.02 -0.01 16 6 -0.04 -0.02 -0.01 0.10 0.02 0.05 0.01 -0.01 -0.01 17 1 -0.06 -0.05 -0.02 0.22 0.10 0.04 0.03 -0.01 -0.02 18 6 0.02 -0.00 0.02 -0.08 -0.07 -0.03 -0.01 -0.01 0.00 19 6 0.03 0.02 0.02 -0.11 -0.05 -0.09 -0.01 -0.00 -0.01 20 1 -0.01 0.03 -0.01 -0.12 -0.04 -0.09 -0.02 -0.00 -0.02 21 1 0.05 0.05 0.03 -0.10 -0.04 -0.09 0.00 0.01 -0.00 22 1 0.02 0.03 0.01 -0.12 -0.07 -0.09 -0.00 0.00 -0.01 23 6 -0.01 0.00 0.00 0.03 0.01 -0.02 -0.00 0.00 0.00 24 1 -0.03 0.01 -0.01 0.02 0.11 0.14 -0.01 0.02 0.02 25 1 -0.04 0.02 0.03 0.16 0.01 -0.16 0.01 0.01 -0.01 26 1 -0.01 -0.01 -0.04 0.08 0.07 0.00 0.01 0.01 -0.01 27 6 0.01 -0.03 0.01 0.02 0.04 0.00 0.01 -0.01 0.00 28 1 -0.02 -0.01 -0.00 0.18 -0.03 0.10 0.02 -0.01 0.01 29 1 -0.01 -0.04 -0.00 0.07 0.08 0.02 0.01 -0.00 0.00 30 1 0.03 -0.07 0.01 -0.01 0.24 -0.04 0.01 0.00 -0.00 31 6 0.04 0.06 0.06 0.04 0.07 0.09 -0.02 0.02 -0.01 32 6 -0.01 -0.02 -0.02 -0.02 -0.03 -0.02 -0.02 0.03 0.00 33 1 -0.00 -0.08 -0.07 -0.02 -0.08 -0.09 -0.02 0.06 0.01 34 6 -0.07 0.00 0.06 -0.10 0.00 0.07 0.02 -0.01 0.02 35 1 -0.16 -0.04 0.08 -0.22 -0.04 0.09 0.04 -0.02 0.03 36 6 0.05 0.01 -0.05 0.09 0.03 -0.04 -0.00 -0.00 0.00 37 6 0.07 -0.01 -0.08 0.10 0.01 -0.11 -0.00 0.00 0.00 38 1 0.06 -0.01 -0.04 0.10 0.00 -0.09 -0.00 0.00 0.00 39 1 0.10 0.01 -0.08 0.11 0.02 -0.10 -0.00 0.00 0.00 40 1 0.09 0.01 -0.10 0.10 0.01 -0.11 0.00 0.00 -0.00 41 6 -0.03 0.00 -0.02 -0.03 -0.00 0.00 0.00 -0.00 0.00 42 1 -0.04 -0.03 0.08 -0.03 -0.07 0.16 -0.00 0.01 -0.00 43 1 -0.07 -0.02 0.04 -0.08 -0.03 0.04 0.01 0.00 0.01 44 1 -0.13 0.05 -0.10 -0.17 0.03 -0.12 0.01 0.00 0.01 45 6 -0.02 -0.05 0.00 -0.02 -0.04 0.01 -0.00 -0.00 -0.00 46 1 -0.10 0.03 0.08 -0.14 0.09 0.09 -0.00 0.00 -0.00 47 1 -0.03 -0.20 -0.00 -0.06 -0.23 -0.01 -0.00 -0.00 -0.00 48 1 -0.06 -0.04 0.04 -0.08 -0.06 0.03 -0.00 -0.01 -0.00 49 6 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.06 -0.05 50 1 -0.05 -0.00 -0.01 0.00 -0.00 -0.00 0.10 -0.14 -0.06 51 6 -0.02 -0.02 0.00 -0.00 0.00 -0.00 0.05 -0.09 -0.05 52 1 -0.03 -0.05 0.00 -0.00 0.00 -0.00 0.04 -0.06 -0.07 53 6 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.05 -0.08 0.01 54 1 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.09 -0.10 -0.03 55 6 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.14 0.19 0.09 56 6 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.03 -0.03 0.14 57 1 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.18 0.43 58 1 0.00 -0.00 0.02 -0.00 0.00 0.00 0.08 -0.11 -0.02 59 1 -0.00 0.02 0.01 -0.00 0.00 -0.00 0.06 -0.12 -0.01 60 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.07 0.14 -0.01 61 1 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.30 0.34 -0.07 62 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.09 -0.04 -0.05 63 1 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.11 -0.03 -0.04 64 6 0.01 0.00 0.00 -0.00 0.00 0.00 -0.13 0.01 -0.07 65 1 0.01 0.01 -0.00 0.00 0.00 0.00 -0.35 -0.05 -0.29 66 1 0.02 0.00 0.00 -0.00 0.00 0.00 0.01 -0.10 -0.08 67 1 0.00 0.00 -0.01 -0.00 0.00 0.00 0.03 -0.08 -0.06 68 6 0.01 -0.01 -0.08 -0.00 -0.01 -0.13 0.03 0.01 0.00 69 6 0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 70 1 -0.00 -0.01 0.07 0.00 0.01 0.11 -0.04 0.02 -0.00 71 6 0.00 -0.01 0.03 0.00 0.00 0.05 -0.01 -0.02 -0.00 72 1 0.02 0.01 0.11 0.01 0.01 0.18 0.01 -0.01 -0.01 73 6 -0.02 0.00 -0.05 0.00 -0.00 -0.08 -0.03 -0.01 0.00 74 1 -0.02 0.00 -0.08 -0.00 -0.00 -0.12 -0.03 -0.01 0.00 75 6 -0.01 0.01 0.04 0.00 0.00 0.06 -0.00 0.02 -0.00 76 1 -0.00 0.01 0.12 0.00 0.01 0.19 0.04 -0.01 -0.01 77 6 -0.01 -0.00 -0.01 0.00 -0.00 -0.02 -0.00 0.04 -0.00 78 1 -0.03 -0.01 0.05 0.00 -0.00 0.07 -0.01 0.03 -0.00 79 16 -0.52 -0.11 -0.12 0.02 0.01 0.00 -0.00 -0.00 -0.00 73 74 75 A A A Frequencies -- 591.9093 603.1820 620.1927 Red. masses -- 3.2038 3.4311 6.2944 Frc consts -- 0.6613 0.7355 1.4264 IR Inten -- 9.9506 3.8918 1.2555 Atom AN X Y Z X Y Z X Y Z 1 28 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 16 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 16 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 16 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.05 -0.04 0.04 0.08 0.06 -0.02 0.01 -0.00 -0.00 7 7 0.01 0.01 0.00 -0.00 -0.02 -0.05 -0.00 0.00 -0.00 8 7 -0.06 -0.03 -0.02 -0.10 -0.04 -0.01 0.01 0.00 -0.00 9 7 0.01 0.01 0.00 0.01 0.00 -0.03 -0.00 0.00 0.01 10 7 -0.01 -0.02 -0.02 -0.01 -0.00 0.01 -0.01 -0.00 0.00 11 7 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 12 5 -0.08 -0.06 0.01 -0.03 -0.01 -0.05 0.01 -0.04 0.00 13 6 -0.03 -0.05 0.01 0.06 0.08 -0.04 -0.00 0.02 0.00 14 6 -0.05 -0.03 0.05 0.08 0.02 -0.02 -0.00 0.01 0.00 15 1 -0.06 -0.02 0.04 0.09 -0.01 0.03 -0.00 0.02 0.00 16 6 -0.01 -0.06 0.04 -0.02 0.06 -0.04 0.00 -0.00 -0.01 17 1 -0.04 -0.12 0.03 -0.05 0.12 -0.01 0.00 -0.00 -0.01 18 6 0.10 0.13 -0.08 -0.08 -0.11 0.08 -0.00 -0.01 0.00 19 6 0.08 0.03 0.08 -0.06 -0.03 -0.06 -0.00 -0.00 -0.00 20 1 0.23 0.06 0.27 -0.20 -0.05 -0.24 -0.01 -0.00 -0.01 21 1 -0.04 -0.09 0.09 0.06 0.08 -0.08 0.00 0.01 -0.00 22 1 -0.01 -0.05 0.07 0.02 0.05 -0.05 0.00 0.00 -0.00 23 6 0.06 -0.04 -0.09 -0.06 0.04 0.10 -0.00 0.00 0.01 24 1 0.12 -0.19 -0.26 -0.11 0.15 0.22 -0.01 0.01 0.01 25 1 -0.03 -0.08 0.02 -0.01 0.07 0.02 -0.00 0.00 0.00 26 1 -0.03 -0.08 -0.00 0.00 0.07 0.02 0.00 0.00 -0.00 27 6 -0.07 0.08 -0.03 0.06 -0.08 0.03 0.00 -0.01 0.00 28 1 -0.25 0.20 -0.07 0.21 -0.18 0.05 0.01 -0.01 0.00 29 1 -0.06 -0.06 0.02 0.05 0.04 -0.03 0.00 -0.00 -0.00 30 1 -0.10 -0.04 0.03 0.10 0.00 -0.02 0.01 -0.00 0.00 31 6 -0.04 -0.02 -0.01 -0.07 -0.07 -0.01 0.00 0.01 0.00 32 6 -0.05 -0.03 -0.02 -0.07 -0.05 0.01 0.00 0.01 -0.00 33 1 -0.05 -0.02 -0.00 -0.06 -0.03 0.07 0.01 0.01 0.00 34 6 -0.03 -0.04 -0.03 -0.02 -0.04 -0.05 0.00 0.00 0.01 35 1 -0.08 -0.06 -0.01 -0.03 -0.06 -0.04 0.00 -0.00 0.01 36 6 0.12 0.09 0.04 0.13 0.10 0.05 -0.01 -0.01 -0.00 37 6 0.06 -0.01 -0.08 0.07 -0.00 -0.08 -0.00 0.00 0.01 38 1 0.17 -0.05 -0.26 0.19 -0.06 -0.28 -0.01 0.00 0.02 39 1 -0.04 -0.06 -0.04 -0.06 -0.06 -0.04 0.01 0.01 0.00 40 1 -0.06 -0.07 -0.07 -0.09 -0.08 -0.07 0.01 0.01 0.00 41 6 0.04 -0.03 0.08 0.06 -0.04 0.10 -0.01 0.00 -0.01 42 1 0.08 -0.15 0.24 0.10 -0.16 0.26 -0.01 0.01 -0.02 43 1 -0.05 -0.05 0.01 -0.04 -0.06 0.02 0.00 0.00 -0.00 44 1 -0.05 -0.06 0.00 -0.02 -0.08 0.03 -0.00 0.01 -0.00 45 6 -0.04 0.09 0.02 -0.04 0.11 0.03 0.00 -0.01 -0.00 46 1 -0.16 0.24 0.06 -0.17 0.27 0.05 0.01 -0.02 -0.00 47 1 -0.10 -0.03 -0.02 -0.10 0.01 -0.02 0.01 -0.01 0.00 48 1 -0.07 -0.02 -0.00 -0.07 -0.01 -0.01 0.00 -0.00 0.00 49 6 0.04 0.00 -0.00 0.01 0.01 0.01 0.00 0.01 0.00 50 1 0.07 0.00 0.01 0.02 0.03 0.02 0.00 0.03 0.01 51 6 0.04 0.02 -0.00 0.02 0.00 0.02 0.00 0.02 0.01 52 1 0.06 0.05 -0.00 0.04 -0.00 0.03 0.02 0.03 0.01 53 6 -0.02 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 54 1 -0.04 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 0.01 -0.00 55 6 -0.01 0.01 0.01 0.00 -0.00 0.00 0.01 -0.01 -0.00 56 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 57 1 0.00 -0.01 0.03 0.00 0.00 -0.00 0.00 0.01 -0.03 58 1 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.00 59 1 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 60 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 61 1 0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.00 62 1 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 63 1 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 64 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 65 1 -0.02 -0.00 -0.02 0.00 0.00 0.00 0.02 0.00 0.01 66 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 67 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 68 6 -0.07 0.01 -0.01 -0.02 0.00 0.06 -0.01 0.14 -0.01 69 6 -0.00 0.06 -0.00 -0.00 0.02 0.03 0.22 0.23 -0.01 70 1 0.04 0.04 0.00 0.02 0.01 -0.05 0.08 0.30 -0.01 71 6 0.01 0.04 0.00 0.00 0.01 -0.04 0.25 -0.23 0.00 72 1 -0.06 -0.00 0.02 -0.03 -0.01 -0.14 0.09 -0.33 0.02 73 6 0.08 -0.01 -0.01 0.03 0.00 0.05 0.00 -0.14 0.01 74 1 0.07 -0.00 -0.01 0.03 0.00 0.04 -0.01 0.30 -0.01 75 6 0.01 -0.05 0.01 0.00 -0.02 -0.04 -0.24 -0.25 0.01 76 1 -0.04 -0.02 0.02 -0.02 -0.01 -0.15 -0.07 -0.33 0.01 77 6 -0.00 -0.03 -0.00 -0.00 -0.01 0.03 -0.24 0.21 -0.00 78 1 0.06 0.01 -0.00 0.02 -0.00 -0.04 -0.08 0.30 -0.01 79 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 76 77 78 A A A Frequencies -- 639.3199 645.9519 654.2995 Red. masses -- 5.3173 4.6341 4.9106 Frc consts -- 1.2805 1.1392 1.2386 IR Inten -- 12.3501 4.5157 0.9543 Atom AN X Y Z X Y Z X Y Z 1 28 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 2 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 3 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 -0.02 0.10 0.04 -0.02 0.03 0.02 0.13 -0.15 -0.07 7 7 0.08 -0.12 -0.09 0.02 -0.04 -0.02 -0.12 0.18 0.07 8 7 0.07 0.02 -0.01 0.09 -0.16 0.10 0.04 -0.02 0.01 9 7 0.01 -0.01 0.07 -0.12 0.22 -0.14 -0.01 0.03 0.02 10 7 -0.08 -0.05 -0.06 -0.06 -0.03 -0.00 -0.13 -0.07 -0.04 11 7 -0.00 -0.03 0.02 0.00 0.02 -0.01 0.01 0.01 0.00 12 5 -0.15 0.03 0.01 0.02 -0.04 0.02 -0.05 -0.03 -0.04 13 6 0.03 0.00 -0.02 -0.01 -0.01 -0.00 0.04 0.05 -0.04 14 6 0.11 -0.12 -0.05 0.02 -0.04 -0.03 -0.06 0.20 0.10 15 1 0.15 -0.21 -0.07 0.04 -0.06 -0.06 -0.13 0.33 0.21 16 6 -0.07 0.14 0.05 -0.02 0.05 0.01 0.08 -0.18 -0.12 17 1 -0.18 0.27 0.13 -0.04 0.09 0.03 0.16 -0.35 -0.20 18 6 -0.02 -0.00 0.02 -0.00 0.00 0.00 -0.01 -0.04 0.01 19 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.02 20 1 -0.02 -0.02 -0.04 0.00 -0.00 -0.00 -0.07 -0.01 -0.06 21 1 0.01 -0.00 -0.03 -0.00 -0.00 -0.01 0.02 0.04 0.02 22 1 0.04 0.02 0.01 0.01 0.00 0.01 -0.04 0.01 -0.04 23 6 -0.02 0.01 0.04 -0.00 0.00 0.01 -0.00 0.00 0.00 24 1 -0.00 -0.03 0.01 0.01 -0.01 -0.01 -0.06 0.10 0.09 25 1 -0.04 -0.01 0.07 -0.01 -0.01 0.02 0.04 0.04 -0.06 26 1 -0.05 -0.00 0.07 -0.01 -0.00 0.02 0.06 0.03 -0.08 27 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.04 -0.05 0.03 28 1 0.06 -0.06 -0.03 0.01 -0.01 -0.01 0.01 -0.01 0.06 29 1 0.00 0.08 -0.03 -0.00 0.02 -0.01 0.02 -0.12 0.04 30 1 0.01 0.02 -0.02 -0.01 0.01 -0.00 0.04 -0.06 0.03 31 6 0.06 0.08 0.01 0.01 0.00 0.01 0.02 0.04 0.02 32 6 0.08 0.00 -0.02 -0.11 0.21 -0.14 0.02 0.04 -0.01 33 1 0.07 -0.02 -0.07 -0.17 0.31 -0.22 0.01 0.07 -0.03 34 6 -0.01 0.05 0.03 0.09 -0.21 0.14 0.02 0.01 0.05 35 1 -0.07 0.09 0.00 0.23 -0.47 0.30 0.01 -0.01 0.06 36 6 -0.05 -0.04 -0.03 0.01 -0.02 0.01 -0.02 -0.02 -0.01 37 6 -0.03 -0.00 0.03 0.00 -0.00 0.00 -0.01 -0.00 0.02 38 1 -0.09 0.02 0.14 -0.01 0.02 -0.02 -0.04 0.01 0.06 39 1 0.04 0.03 0.01 -0.05 0.01 0.03 0.01 0.02 0.01 40 1 0.04 0.03 0.03 0.01 0.01 -0.05 0.02 0.02 0.01 41 6 -0.04 0.02 -0.06 0.02 -0.01 0.04 -0.01 0.01 -0.02 42 1 -0.05 0.06 -0.10 -0.01 0.08 -0.05 -0.03 0.04 -0.05 43 1 -0.01 0.02 -0.03 0.11 0.01 0.11 0.01 0.01 -0.00 44 1 -0.02 0.03 -0.05 0.07 0.03 0.08 -0.00 0.02 -0.01 45 6 0.02 -0.06 -0.01 0.01 -0.03 -0.01 0.01 -0.03 -0.01 46 1 0.07 -0.13 -0.01 -0.06 0.07 -0.05 0.02 -0.05 -0.01 47 1 0.05 -0.03 0.01 -0.01 -0.07 -0.03 0.01 -0.03 -0.00 48 1 0.03 -0.00 0.01 -0.04 -0.15 -0.03 0.01 -0.03 -0.00 49 6 0.09 0.00 0.02 0.02 0.03 0.01 0.07 0.04 0.02 50 1 0.21 0.01 0.05 0.05 0.08 0.03 0.18 0.10 0.06 51 6 0.11 0.02 -0.00 0.03 0.04 0.03 0.11 0.06 0.03 52 1 0.21 0.07 0.03 0.10 0.08 0.05 0.25 0.14 0.08 53 6 -0.03 -0.06 0.00 -0.04 0.00 -0.01 -0.07 -0.03 -0.02 54 1 -0.04 -0.06 0.01 -0.05 -0.01 -0.02 -0.09 -0.04 -0.03 55 6 -0.02 0.03 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 56 6 -0.01 -0.00 0.02 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 57 1 0.00 -0.02 0.08 0.01 0.02 -0.03 0.01 0.01 0.00 58 1 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 59 1 0.01 -0.02 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 60 6 0.01 0.03 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 61 1 0.04 0.05 -0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 62 1 0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.02 -0.00 63 1 0.02 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.00 64 6 -0.03 0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 65 1 -0.05 -0.00 -0.03 0.03 0.01 0.02 0.01 0.01 0.00 66 1 -0.02 -0.00 -0.02 0.00 0.01 0.01 -0.01 0.01 -0.00 67 1 -0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.01 0.01 -0.00 68 6 -0.20 -0.01 0.00 0.02 -0.00 -0.00 -0.09 -0.01 0.01 69 6 -0.03 0.13 -0.01 -0.00 -0.02 -0.00 -0.03 0.05 0.02 70 1 0.13 0.05 0.01 -0.01 -0.01 0.01 0.06 0.01 -0.02 71 6 -0.01 0.14 -0.00 -0.00 -0.01 0.01 -0.02 0.07 -0.02 72 1 -0.19 0.02 0.03 0.02 0.00 0.03 -0.10 0.02 -0.07 73 6 0.20 0.01 -0.01 -0.02 0.00 -0.01 0.09 0.01 0.02 74 1 0.20 0.02 -0.00 -0.02 -0.01 -0.01 0.09 -0.00 0.01 75 6 -0.01 -0.15 0.01 0.01 0.02 0.01 -0.00 -0.06 -0.02 76 1 -0.21 -0.04 0.03 0.02 0.01 0.04 -0.11 -0.01 -0.07 77 6 -0.03 -0.16 0.00 0.01 0.01 -0.01 -0.01 -0.08 0.02 78 1 0.11 -0.07 0.00 -0.01 -0.00 -0.01 0.05 -0.05 -0.01 79 16 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 79 80 81 A A A Frequencies -- 660.8158 671.8476 681.7197 Red. masses -- 3.8375 4.6436 5.0477 Frc consts -- 0.9873 1.2349 1.3822 IR Inten -- 30.7612 27.9653 8.5302 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.02 2 16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 16 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 6 7 -0.00 0.01 0.00 0.05 -0.07 -0.03 0.05 -0.15 -0.06 7 7 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.10 -0.16 -0.08 8 7 -0.00 0.00 -0.00 0.02 0.02 -0.01 -0.07 0.15 -0.10 9 7 0.00 -0.01 0.00 -0.05 0.10 -0.06 -0.05 0.10 -0.05 10 7 0.04 0.02 0.01 0.26 0.14 0.07 -0.09 -0.05 -0.03 11 7 0.31 0.17 0.11 -0.00 -0.01 0.01 0.01 0.01 0.00 12 5 -0.00 0.01 0.00 -0.04 0.03 0.00 0.00 -0.02 -0.04 13 6 0.01 -0.01 -0.00 0.00 0.04 0.00 -0.15 0.26 0.15 14 6 0.01 -0.01 -0.00 -0.01 0.05 0.03 -0.03 0.00 0.02 15 1 0.01 -0.02 -0.00 -0.05 0.12 0.08 -0.17 0.27 0.12 16 6 -0.00 0.01 0.00 0.01 -0.04 -0.02 -0.01 0.00 0.03 17 1 -0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.23 0.33 0.20 18 6 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 0.02 -0.01 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.02 20 1 0.00 0.00 0.00 -0.02 -0.00 -0.01 0.03 0.01 0.02 21 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 -0.01 -0.00 22 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 0.01 0.03 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.03 -0.06 -0.06 25 1 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.03 -0.02 0.05 26 1 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.03 0.04 27 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.02 0.02 -0.01 28 1 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.04 29 1 -0.00 0.00 -0.00 0.01 -0.02 0.01 -0.01 0.06 -0.02 30 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.02 0.02 -0.01 31 6 0.00 0.00 -0.00 0.08 -0.11 0.08 0.10 -0.20 0.15 32 6 0.00 -0.00 0.00 0.00 0.02 -0.04 0.03 -0.03 0.04 33 1 0.00 -0.01 0.00 0.04 -0.07 -0.01 0.15 -0.26 0.20 34 6 -0.00 0.00 -0.00 0.01 -0.04 0.03 -0.01 0.04 0.01 35 1 -0.01 0.01 -0.01 0.09 -0.22 0.14 0.15 -0.23 0.19 36 6 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 37 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 38 1 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.01 0.00 0.01 39 1 0.00 -0.00 -0.00 -0.02 0.01 0.02 -0.02 0.00 0.02 40 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.00 41 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 -0.00 0.00 -0.01 0.04 -0.03 -0.01 0.03 -0.03 43 1 -0.00 -0.00 -0.00 0.04 0.01 0.03 0.03 0.01 0.02 44 1 -0.00 -0.00 -0.00 0.03 0.01 0.02 0.02 0.01 0.02 45 6 -0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.02 -0.00 46 1 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.00 -0.00 -0.02 47 1 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.02 -0.00 48 1 0.00 0.00 0.00 -0.01 -0.05 -0.01 -0.01 -0.04 -0.00 49 6 -0.15 -0.09 -0.05 -0.11 -0.08 -0.04 0.03 0.01 0.01 50 1 -0.49 -0.27 -0.17 -0.33 -0.23 -0.13 0.11 0.05 0.03 51 6 0.08 0.04 0.02 -0.16 -0.10 -0.07 0.05 0.03 0.01 52 1 0.10 0.05 0.03 -0.44 -0.25 -0.16 0.16 0.09 0.05 53 6 -0.18 -0.11 -0.06 0.10 0.04 0.03 -0.04 -0.02 -0.01 54 1 -0.45 -0.26 -0.14 0.09 0.04 0.04 -0.04 -0.02 -0.01 55 6 -0.03 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 56 6 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 57 1 -0.01 -0.01 0.01 -0.02 -0.02 0.01 0.01 0.00 0.01 58 1 0.04 -0.02 0.07 0.01 -0.01 -0.00 -0.00 0.00 0.00 59 1 0.03 0.05 -0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 60 6 -0.02 -0.04 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 61 1 0.11 0.05 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 62 1 -0.00 -0.17 -0.04 0.01 0.02 0.00 0.00 -0.01 -0.00 63 1 0.01 -0.11 -0.01 0.00 0.02 -0.00 0.00 -0.01 -0.00 64 6 -0.04 0.01 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 65 1 0.07 0.06 0.05 -0.03 -0.01 -0.01 0.00 0.00 0.00 66 1 -0.10 0.06 -0.02 0.00 -0.01 -0.00 -0.01 0.00 -0.00 67 1 -0.15 0.07 -0.02 0.01 -0.01 0.00 -0.01 0.00 -0.00 68 6 -0.00 0.00 -0.00 -0.13 -0.00 0.01 0.03 -0.00 -0.00 69 6 0.00 0.00 0.00 -0.03 0.11 -0.00 0.01 -0.03 0.01 70 1 0.00 0.00 0.01 0.07 0.05 -0.02 -0.02 -0.02 -0.02 71 6 0.00 -0.00 -0.00 -0.03 0.10 -0.00 0.01 -0.03 -0.01 72 1 -0.00 -0.00 0.00 -0.16 0.01 -0.00 0.04 -0.00 -0.04 73 6 0.00 -0.00 0.00 0.13 0.00 -0.00 -0.03 0.00 0.01 74 1 0.00 0.01 0.01 0.12 0.01 -0.01 -0.03 -0.01 -0.01 75 6 -0.00 -0.00 -0.00 -0.03 -0.11 0.01 0.01 0.03 -0.01 76 1 -0.01 -0.00 0.01 -0.16 -0.04 -0.00 0.04 0.01 -0.04 77 6 -0.00 0.00 -0.00 -0.03 -0.10 0.01 0.01 0.02 0.01 78 1 0.00 0.00 0.01 0.07 -0.03 -0.01 -0.02 0.01 -0.00 79 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 82 83 84 A A A Frequencies -- 706.2884 724.0841 738.5186 Red. masses -- 3.5985 1.6473 1.4650 Frc consts -- 1.0576 0.5089 0.4708 IR Inten -- 98.0189 62.9697 43.8177 Atom AN X Y Z X Y Z X Y Z 1 28 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 16 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 16 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 0.04 -0.12 -0.04 -0.00 0.00 0.00 0.00 0.01 -0.00 7 7 0.05 -0.08 -0.06 0.00 -0.01 -0.00 0.00 -0.00 0.00 8 7 0.04 -0.12 0.07 0.00 -0.00 0.00 -0.03 0.05 -0.03 9 7 0.04 -0.07 0.06 0.00 -0.00 0.00 -0.03 0.06 -0.04 10 7 0.06 0.02 0.03 0.00 0.00 0.00 -0.01 0.00 -0.00 11 7 -0.00 0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 5 0.01 -0.11 0.02 0.00 -0.00 -0.00 -0.00 0.02 -0.02 13 6 -0.12 0.20 0.09 -0.01 0.00 0.00 0.01 -0.01 -0.00 14 6 -0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.01 15 1 -0.15 0.29 0.07 0.00 -0.01 -0.01 0.05 -0.10 -0.03 16 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.01 0.01 0.01 17 1 -0.20 0.31 0.15 0.00 -0.01 -0.00 0.08 -0.12 -0.05 18 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 0.02 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 1 0.01 -0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 1 -0.02 -0.00 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 1 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 0.00 -0.02 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 29 1 0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.11 0.20 -0.13 -0.00 0.01 -0.00 0.03 -0.06 0.04 32 6 -0.00 0.02 0.00 -0.00 0.01 -0.00 0.04 -0.06 0.04 33 1 -0.17 0.36 -0.18 0.00 -0.01 -0.00 -0.21 0.45 -0.26 34 6 0.03 -0.03 0.03 0.00 0.00 0.00 0.05 -0.09 0.06 35 1 -0.22 0.40 -0.26 0.01 -0.01 0.01 -0.35 0.58 -0.39 36 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 37 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 39 1 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 40 1 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 41 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 42 1 0.01 -0.02 0.02 -0.00 0.00 -0.00 0.00 0.01 -0.02 43 1 -0.02 -0.01 -0.02 -0.00 0.00 -0.00 0.02 0.00 0.02 44 1 -0.02 -0.00 -0.02 -0.00 0.00 -0.00 0.00 0.01 -0.00 45 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 46 1 0.00 -0.01 0.02 0.00 -0.00 -0.00 -0.02 0.00 0.01 47 1 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 48 1 0.01 0.02 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.01 49 6 -0.02 0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 50 1 -0.10 -0.00 -0.04 0.01 0.00 0.00 0.01 -0.01 0.00 51 6 -0.04 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 52 1 -0.12 -0.01 -0.03 -0.02 -0.01 -0.01 0.02 0.00 0.01 53 6 0.00 0.04 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 54 1 -0.01 0.02 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.00 55 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 56 6 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 57 1 -0.00 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 58 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 59 1 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 60 6 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 61 1 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 62 1 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 64 6 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 65 1 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 66 1 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 67 1 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 68 6 -0.01 0.00 0.00 -0.00 -0.00 -0.09 0.00 -0.00 -0.01 69 6 -0.01 0.02 -0.00 0.00 0.00 0.07 0.00 -0.00 0.01 70 1 -0.00 0.02 -0.01 0.01 0.03 0.48 0.00 -0.00 0.00 71 6 -0.02 0.02 0.01 -0.00 -0.01 -0.14 0.00 -0.00 -0.01 72 1 -0.04 0.01 0.01 0.01 0.01 0.26 0.01 -0.00 -0.04 73 6 0.01 -0.00 -0.01 0.00 0.00 0.05 -0.00 0.00 0.01 74 1 0.01 -0.02 -0.01 0.02 0.02 0.58 -0.00 0.01 -0.01 75 6 0.01 -0.00 0.01 -0.00 -0.00 -0.14 -0.00 -0.00 -0.01 76 1 -0.00 0.00 0.01 0.01 0.01 0.27 -0.00 -0.00 -0.04 77 6 0.00 -0.00 -0.00 0.00 0.00 0.07 -0.00 0.00 0.01 78 1 0.02 0.01 -0.01 0.00 0.01 0.48 -0.00 0.00 -0.00 79 16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 85 86 87 A A A Frequencies -- 748.3847 751.1644 756.9208 Red. masses -- 1.4970 2.2506 1.2583 Frc consts -- 0.4940 0.7482 0.4248 IR Inten -- 103.8714 68.0644 26.8967 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 16 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 7 -0.02 0.03 0.02 0.03 -0.06 0.00 0.00 -0.00 -0.00 7 7 -0.03 0.06 0.02 0.01 -0.01 -0.04 0.00 -0.00 -0.00 8 7 -0.01 0.02 -0.00 -0.01 0.03 0.00 0.00 -0.00 0.00 9 7 -0.01 0.01 -0.02 -0.00 -0.01 -0.02 0.00 -0.00 0.00 10 7 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 0.02 0.01 0.01 11 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 5 -0.00 0.04 0.05 0.01 0.00 0.15 0.00 -0.01 -0.00 13 6 0.02 -0.04 -0.03 -0.03 0.04 -0.01 -0.00 0.00 0.00 14 6 0.05 -0.06 -0.03 0.00 0.06 0.01 -0.00 0.00 0.00 15 1 -0.23 0.48 0.18 0.15 -0.21 -0.14 0.01 -0.02 -0.01 16 6 0.05 -0.08 -0.05 -0.02 0.06 -0.02 -0.00 0.00 0.00 17 1 -0.36 0.56 0.28 0.19 -0.32 -0.20 0.02 -0.03 -0.02 18 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 20 1 -0.00 -0.00 -0.01 -0.02 -0.01 -0.02 -0.00 0.00 0.00 21 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 22 1 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 23 6 0.00 0.00 0.00 -0.01 0.01 0.02 -0.00 0.00 0.00 24 1 -0.01 0.02 0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.00 25 1 -0.01 0.01 0.01 -0.01 0.00 0.02 0.00 -0.00 -0.00 26 1 0.01 0.00 -0.02 -0.02 0.01 0.03 -0.00 -0.00 0.00 27 6 -0.00 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 28 1 -0.02 -0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 29 1 0.02 -0.02 0.02 0.00 -0.02 -0.00 -0.00 0.00 -0.00 30 1 -0.02 -0.00 0.01 0.02 -0.03 0.00 0.00 -0.00 -0.00 31 6 0.02 -0.03 0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.00 32 6 -0.00 -0.02 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.00 33 1 -0.04 0.05 -0.05 -0.03 -0.03 -0.02 0.00 -0.00 0.00 34 6 0.00 -0.02 -0.00 -0.01 -0.02 -0.02 -0.00 0.00 -0.00 35 1 -0.05 0.08 -0.07 -0.01 0.01 -0.04 0.01 -0.01 0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 37 6 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 38 1 0.01 -0.00 -0.01 0.01 -0.00 -0.02 -0.00 0.00 0.00 39 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 40 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 41 6 0.00 -0.00 0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 42 1 0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 43 1 0.01 -0.00 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 44 1 0.01 -0.00 0.01 0.01 -0.00 0.02 -0.00 -0.00 -0.00 45 6 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 46 1 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 47 1 -0.00 0.01 0.00 -0.00 0.02 0.00 0.00 -0.00 0.00 48 1 -0.00 0.00 -0.00 -0.00 0.02 0.00 -0.00 0.00 0.00 49 6 0.01 -0.00 0.00 0.01 -0.01 -0.02 0.06 0.03 0.02 50 1 0.00 -0.02 -0.00 0.05 0.00 -0.00 -0.32 -0.17 -0.11 51 6 0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.08 -0.04 -0.02 52 1 0.05 0.02 0.00 0.01 0.04 -0.02 0.49 0.27 0.16 53 6 -0.00 -0.01 0.00 -0.01 0.01 0.00 -0.08 -0.04 -0.02 54 1 0.03 0.02 0.02 -0.02 0.01 0.01 0.59 0.33 0.19 55 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 56 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 57 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 58 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 59 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 60 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 61 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 62 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 63 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 64 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 65 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 66 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.01 67 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 68 6 0.00 0.00 0.05 0.00 0.01 0.16 -0.00 -0.00 -0.00 69 6 0.00 -0.01 -0.04 -0.01 -0.00 -0.11 -0.00 0.00 0.00 70 1 0.00 -0.00 0.04 0.00 0.01 0.09 -0.00 0.00 0.01 71 6 0.01 -0.00 0.01 -0.00 0.01 0.04 -0.00 0.00 -0.00 72 1 0.01 0.01 0.19 0.00 0.02 0.48 -0.01 0.00 0.00 73 6 -0.00 -0.00 -0.05 0.00 -0.01 -0.12 0.00 -0.00 0.00 74 1 0.00 0.01 0.14 0.01 0.01 0.33 0.00 -0.00 0.01 75 6 -0.00 0.00 0.01 -0.00 -0.00 0.04 0.00 -0.00 -0.00 76 1 0.01 0.01 0.19 0.00 0.02 0.49 -0.00 -0.00 -0.00 77 6 -0.00 -0.00 -0.04 -0.00 -0.01 -0.11 0.00 -0.00 0.00 78 1 -0.00 0.00 0.06 0.00 -0.00 0.12 -0.00 0.00 0.01 79 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 88 89 90 A A A Frequencies -- 800.2853 828.4559 832.7661 Red. masses -- 7.0783 2.9470 2.5570 Frc consts -- 2.6710 1.1917 1.0448 IR Inten -- 204.4584 21.8913 11.3823 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 16 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 0.05 -0.10 -0.09 -0.02 -0.05 0.05 -0.01 -0.01 0.01 7 7 0.03 -0.04 0.04 0.01 0.03 -0.04 0.01 0.01 -0.01 8 7 0.08 -0.06 0.13 0.03 0.06 0.02 0.00 0.00 -0.00 9 7 0.01 -0.06 -0.05 -0.02 -0.03 -0.03 -0.00 -0.00 0.00 10 7 -0.08 0.11 -0.05 0.01 -0.02 -0.01 -0.02 -0.00 0.02 11 7 0.03 -0.07 0.05 0.01 0.02 0.02 0.02 -0.04 -0.03 12 5 -0.08 0.59 -0.01 0.04 0.00 0.23 -0.01 -0.03 0.03 13 6 -0.02 0.06 0.05 -0.06 -0.02 -0.02 -0.01 -0.01 -0.01 14 6 -0.07 -0.03 -0.01 0.02 0.02 -0.00 -0.00 -0.00 0.01 15 1 -0.15 0.11 0.09 0.02 0.03 -0.13 0.00 -0.00 -0.03 16 6 -0.01 -0.01 0.07 0.02 0.01 -0.03 0.00 -0.00 0.00 17 1 0.15 -0.11 -0.01 -0.07 0.00 -0.00 -0.04 -0.02 0.01 18 6 -0.01 -0.01 0.01 0.04 0.06 -0.04 0.02 0.04 -0.03 19 6 0.02 0.01 0.02 -0.05 -0.01 -0.07 -0.03 -0.00 -0.04 20 1 0.01 0.01 0.01 0.03 0.00 0.04 0.03 0.00 0.03 21 1 0.03 0.02 0.02 -0.13 -0.10 -0.09 -0.09 -0.07 -0.06 22 1 0.02 0.01 0.02 -0.10 -0.08 -0.06 -0.06 -0.06 -0.04 23 6 0.01 -0.02 -0.02 -0.03 0.05 0.06 -0.02 0.03 0.04 24 1 0.01 0.00 0.00 0.00 -0.04 -0.04 0.01 -0.03 -0.03 25 1 0.03 -0.01 -0.05 -0.09 0.03 0.15 -0.06 0.02 0.09 26 1 0.02 -0.01 -0.03 -0.09 0.02 0.13 -0.06 0.01 0.09 27 6 -0.02 0.03 -0.01 0.07 -0.06 0.02 0.05 -0.04 0.01 28 1 0.02 0.00 0.00 -0.03 0.01 0.01 -0.01 0.00 0.01 29 1 -0.03 0.06 -0.02 0.09 -0.16 0.06 0.06 -0.11 0.04 30 1 -0.02 0.05 -0.02 0.06 -0.12 0.05 0.04 -0.08 0.03 31 6 0.01 0.05 -0.08 0.05 -0.01 -0.03 0.01 -0.00 -0.00 32 6 -0.09 -0.03 0.02 -0.03 0.01 -0.01 -0.00 0.02 -0.02 33 1 -0.17 0.06 -0.15 0.05 -0.22 0.01 0.07 -0.13 0.07 34 6 -0.03 -0.05 -0.08 -0.01 -0.04 -0.00 0.01 -0.01 0.01 35 1 0.11 -0.09 -0.04 -0.01 0.13 -0.10 -0.05 0.08 -0.05 36 6 -0.02 -0.01 -0.01 -0.06 -0.05 -0.02 -0.01 -0.01 -0.00 37 6 0.02 -0.00 -0.04 0.04 -0.01 -0.07 0.00 -0.00 -0.01 38 1 0.02 0.00 -0.02 -0.02 0.01 0.04 -0.00 -0.00 0.01 39 1 0.04 0.00 -0.04 0.13 0.03 -0.10 0.02 0.00 -0.01 40 1 0.04 0.00 -0.04 0.12 0.03 -0.08 0.01 0.00 -0.00 41 6 0.02 -0.02 0.04 0.02 -0.05 0.07 0.00 -0.01 0.01 42 1 0.01 0.01 -0.01 0.00 0.03 -0.03 0.00 0.00 -0.00 43 1 0.05 -0.02 0.06 0.10 -0.04 0.14 0.01 -0.00 0.02 44 1 0.05 -0.02 0.07 0.09 -0.03 0.13 0.01 -0.00 0.01 45 6 -0.02 0.05 0.01 -0.05 0.07 0.01 -0.01 0.01 0.00 46 1 0.02 -0.00 -0.01 0.03 -0.03 0.00 0.00 -0.01 0.00 47 1 -0.00 0.09 0.02 -0.01 0.16 0.04 -0.00 0.02 0.00 48 1 -0.01 0.10 0.02 -0.02 0.18 0.03 -0.00 0.02 0.00 49 6 -0.03 -0.02 0.09 -0.03 -0.03 -0.05 0.03 0.01 0.03 50 1 0.17 -0.10 0.11 0.32 0.13 0.07 -0.27 -0.06 -0.05 51 6 0.06 -0.06 -0.12 -0.01 -0.00 -0.03 -0.02 0.04 0.02 52 1 0.20 -0.14 0.00 0.12 0.12 -0.01 -0.08 -0.02 0.02 53 6 0.05 -0.11 0.01 -0.01 -0.00 0.01 -0.01 0.05 -0.02 54 1 0.04 -0.03 0.11 0.07 0.05 0.04 -0.13 0.05 0.01 55 6 0.01 -0.01 -0.01 -0.02 0.03 0.01 0.09 -0.12 -0.05 56 6 -0.01 -0.01 0.05 0.00 0.02 -0.03 -0.00 -0.07 0.14 57 1 -0.00 -0.00 0.04 0.01 -0.01 0.03 -0.01 0.06 -0.11 58 1 -0.02 -0.01 0.06 0.02 0.00 -0.07 -0.11 0.00 0.30 59 1 -0.02 -0.01 0.06 0.02 -0.01 -0.07 -0.11 0.01 0.31 60 6 0.03 0.04 -0.01 -0.03 -0.03 0.01 0.12 0.12 -0.03 61 1 -0.02 -0.01 0.01 0.02 0.01 -0.00 -0.07 -0.04 0.02 62 1 0.02 0.08 0.01 -0.03 -0.08 -0.00 0.11 0.32 0.01 63 1 0.03 0.10 0.01 -0.02 -0.06 -0.00 0.09 0.29 0.00 64 6 -0.04 -0.00 -0.03 0.03 0.00 0.02 -0.13 -0.02 -0.11 65 1 0.00 0.01 0.02 -0.00 -0.00 -0.01 0.03 0.03 0.05 66 1 -0.09 0.03 -0.03 0.06 -0.01 0.03 -0.26 0.07 -0.12 67 1 -0.08 0.02 -0.03 0.06 -0.01 0.03 -0.29 0.06 -0.12 68 6 0.00 0.01 -0.02 -0.00 -0.01 -0.13 -0.00 -0.00 -0.02 69 6 0.03 -0.06 0.01 -0.00 0.01 0.03 0.00 -0.00 0.00 70 1 0.03 -0.06 -0.01 -0.00 0.01 0.06 -0.00 -0.00 0.01 71 6 0.07 -0.05 0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.00 72 1 0.13 -0.01 -0.05 -0.03 -0.01 -0.20 0.01 -0.00 -0.02 73 6 -0.01 0.02 0.01 0.01 0.00 0.06 -0.00 -0.00 0.01 74 1 -0.01 0.12 -0.05 -0.00 -0.01 -0.28 -0.01 -0.01 -0.03 75 6 -0.04 -0.02 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 76 1 -0.06 -0.01 -0.03 -0.02 -0.01 -0.21 0.02 0.00 -0.02 77 6 -0.02 -0.03 0.01 -0.00 -0.01 0.03 0.00 0.01 0.00 78 1 -0.03 -0.04 0.02 -0.00 -0.01 0.06 0.00 0.01 0.01 79 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 91 92 93 A A A Frequencies -- 835.0205 835.8921 837.0102 Red. masses -- 1.3980 2.4579 1.8660 Frc consts -- 0.5743 1.0119 0.7703 IR Inten -- 3.3782 16.0261 70.0770 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 -0.01 -0.00 0.00 0.01 0.02 0.00 0.01 -0.01 0.02 7 7 0.01 0.01 -0.01 -0.02 -0.02 0.01 -0.02 -0.01 -0.00 8 7 -0.00 0.00 -0.01 0.02 0.02 -0.02 -0.01 0.02 0.01 9 7 -0.00 0.00 0.01 -0.04 -0.02 0.00 0.02 0.00 -0.01 10 7 0.00 -0.00 0.00 0.00 -0.01 0.01 0.03 0.00 0.02 11 7 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.04 0.01 0.00 12 5 -0.01 -0.01 -0.00 0.04 -0.05 -0.02 0.04 -0.01 0.09 13 6 -0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.01 -0.00 14 6 -0.01 -0.01 0.01 0.01 0.03 -0.00 0.02 0.04 -0.00 15 1 -0.02 0.01 -0.00 0.08 -0.10 -0.02 0.09 -0.09 -0.08 16 6 0.00 -0.01 0.02 -0.00 -0.00 -0.03 0.01 0.01 -0.04 17 1 -0.02 -0.03 0.02 -0.01 0.11 0.01 -0.04 0.11 0.00 18 6 0.03 0.04 -0.03 -0.04 -0.07 0.04 -0.03 -0.05 0.03 19 6 -0.03 -0.00 -0.04 0.05 0.01 0.07 0.03 0.00 0.04 20 1 0.03 0.00 0.04 -0.04 -0.01 -0.06 -0.04 -0.01 -0.05 21 1 -0.09 -0.07 -0.06 0.15 0.11 0.09 0.10 0.07 0.05 22 1 -0.06 -0.06 -0.04 0.10 0.09 0.06 0.07 0.06 0.04 23 6 -0.02 0.03 0.04 0.03 -0.05 -0.06 0.02 -0.03 -0.04 24 1 0.01 -0.03 -0.03 -0.01 0.04 0.04 -0.01 0.03 0.02 25 1 -0.06 0.02 0.09 0.09 -0.02 -0.14 0.05 -0.02 -0.09 26 1 -0.06 0.01 0.09 0.10 -0.02 -0.14 0.06 -0.02 -0.09 27 6 0.05 -0.04 0.01 -0.08 0.06 -0.01 -0.05 0.04 -0.01 28 1 -0.01 0.00 0.01 0.02 -0.01 -0.02 0.01 -0.01 -0.01 29 1 0.06 -0.10 0.04 -0.09 0.16 -0.07 -0.06 0.10 -0.04 30 1 0.04 -0.07 0.03 -0.06 0.12 -0.05 -0.04 0.07 -0.03 31 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.01 0.00 -0.00 32 6 0.04 -0.09 0.05 0.06 -0.02 0.03 -0.03 -0.04 0.01 33 1 -0.30 0.60 -0.37 -0.09 0.27 -0.19 -0.10 0.09 -0.08 34 6 -0.03 0.06 -0.04 -0.01 0.06 0.02 -0.01 -0.01 -0.04 35 1 0.23 -0.41 0.27 0.17 -0.12 0.15 0.03 -0.11 0.02 36 6 0.01 0.01 0.00 -0.10 -0.09 -0.04 0.05 0.04 0.02 37 6 -0.00 0.00 0.01 0.05 -0.03 -0.11 -0.02 0.01 0.05 38 1 -0.00 0.00 -0.00 -0.06 0.02 0.10 0.03 -0.01 -0.06 39 1 -0.01 0.00 0.01 0.21 0.07 -0.15 -0.10 -0.03 0.08 40 1 -0.01 -0.00 0.00 0.23 0.06 -0.15 -0.10 -0.03 0.06 41 6 -0.01 0.01 -0.01 0.03 -0.08 0.10 -0.02 0.04 -0.05 42 1 -0.01 0.00 -0.00 -0.01 0.05 -0.05 0.00 -0.02 0.02 43 1 -0.01 0.01 -0.02 0.16 -0.06 0.21 -0.07 0.03 -0.10 44 1 -0.01 0.00 -0.01 0.14 -0.04 0.20 -0.06 0.02 -0.09 45 6 0.01 -0.00 -0.00 -0.08 0.12 0.01 0.04 -0.05 -0.01 46 1 -0.00 0.02 -0.01 0.04 -0.03 0.00 -0.02 0.02 -0.01 47 1 0.00 -0.03 -0.00 -0.02 0.22 0.06 0.01 -0.10 -0.02 48 1 -0.01 -0.03 -0.00 -0.04 0.28 0.06 0.02 -0.12 -0.03 49 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.09 -0.06 -0.04 50 1 -0.00 0.00 -0.00 -0.01 0.04 0.00 0.58 0.34 0.20 51 6 -0.00 -0.00 0.00 -0.02 0.01 0.02 -0.05 -0.00 -0.01 52 1 0.02 0.02 0.00 0.01 0.04 0.03 0.25 0.17 0.09 53 6 0.00 0.00 0.00 -0.00 0.02 -0.01 -0.02 0.01 -0.01 54 1 -0.03 -0.02 -0.01 -0.04 0.00 -0.02 0.10 0.11 0.05 55 6 -0.00 0.00 0.00 0.02 -0.02 -0.01 0.03 -0.04 -0.02 56 6 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 -0.02 0.04 57 1 0.00 -0.00 0.00 0.00 0.01 -0.03 0.02 0.03 -0.03 58 1 0.00 0.00 -0.00 -0.02 0.00 0.06 -0.04 0.01 0.08 59 1 0.00 0.00 -0.00 -0.02 0.00 0.06 -0.03 -0.01 0.09 60 6 -0.00 -0.00 0.00 0.02 0.02 -0.00 0.03 0.03 -0.01 61 1 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.00 62 1 -0.00 -0.00 -0.00 0.02 0.06 0.00 0.03 0.07 0.00 63 1 -0.00 -0.00 -0.00 0.02 0.05 0.00 0.03 0.08 0.00 64 6 0.00 0.00 0.00 -0.02 -0.00 -0.02 -0.04 -0.01 -0.03 65 1 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.02 0.01 0.02 66 1 0.00 -0.00 0.00 -0.05 0.01 -0.02 -0.07 0.02 -0.03 67 1 0.00 -0.00 0.00 -0.05 0.01 -0.02 -0.10 0.02 -0.04 68 6 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.04 69 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.01 0.01 70 1 0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 0.01 0.03 71 6 0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.01 0.01 -0.00 72 1 0.00 -0.00 0.00 -0.03 0.00 0.02 -0.03 -0.00 -0.06 73 6 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 0.02 74 1 -0.00 -0.00 0.00 0.01 -0.01 0.02 0.01 -0.01 -0.09 75 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 76 1 0.01 0.00 -0.00 -0.02 -0.00 0.01 -0.02 -0.01 -0.06 77 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 78 1 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.02 79 16 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 94 95 96 A A A Frequencies -- 841.9152 845.3528 854.0299 Red. masses -- 2.0769 1.3262 1.3040 Frc consts -- 0.8674 0.5584 0.5604 IR Inten -- 30.3081 3.4211 0.2100 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 16 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 16 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 16 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.01 0.03 -0.04 0.00 0.00 0.01 -0.00 0.00 -0.00 7 7 0.03 0.00 0.02 -0.01 -0.00 -0.01 0.00 -0.00 0.00 8 7 -0.00 -0.03 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 0.00 9 7 -0.01 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 0.04 0.03 0.02 0.00 -0.01 0.00 0.00 -0.00 -0.00 11 7 0.03 0.02 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 12 5 0.00 -0.02 -0.17 0.02 -0.03 0.04 0.01 0.00 -0.01 13 6 0.03 0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 14 6 -0.04 -0.06 -0.00 0.06 -0.09 -0.05 -0.01 -0.00 -0.00 15 1 -0.13 0.10 0.12 -0.33 0.66 0.26 0.00 -0.02 -0.00 16 6 -0.01 -0.01 0.07 -0.04 0.08 0.02 0.00 -0.00 0.00 17 1 0.07 -0.12 0.01 0.29 -0.44 -0.25 -0.00 0.01 0.01 18 6 0.02 0.04 -0.03 -0.01 -0.02 0.01 0.00 0.00 -0.00 19 6 -0.02 -0.00 -0.04 0.01 -0.00 0.01 -0.00 0.00 -0.00 20 1 0.04 0.01 0.05 -0.03 -0.00 -0.03 0.00 0.00 0.00 21 1 -0.09 -0.07 -0.05 0.04 0.04 0.03 -0.01 -0.00 -0.00 22 1 -0.06 -0.06 -0.03 0.02 0.03 0.00 -0.00 -0.00 -0.00 23 6 -0.02 0.03 0.03 0.00 -0.01 -0.01 -0.00 0.00 0.00 24 1 0.01 -0.02 -0.02 -0.01 0.01 0.02 0.00 -0.00 -0.00 25 1 -0.05 0.01 0.08 0.03 -0.01 -0.04 -0.00 0.00 0.00 26 1 -0.05 0.02 0.08 0.02 -0.00 -0.03 -0.00 0.00 0.00 27 6 0.04 -0.03 0.01 -0.01 0.02 -0.00 0.00 -0.00 0.00 28 1 -0.00 0.00 0.02 -0.00 0.02 0.00 0.00 -0.00 0.00 29 1 0.05 -0.09 0.04 -0.03 0.03 -0.02 0.00 -0.00 0.00 30 1 0.03 -0.06 0.03 -0.00 0.00 -0.01 0.00 -0.00 0.00 31 6 -0.03 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 32 6 0.03 0.04 -0.01 -0.00 -0.01 0.00 -0.01 0.00 -0.00 33 1 0.10 -0.08 0.11 -0.02 0.02 -0.03 0.01 -0.04 0.03 34 6 0.02 0.02 0.04 -0.00 -0.00 -0.01 0.00 -0.00 0.00 35 1 -0.04 0.11 -0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 36 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 38 1 -0.02 0.00 0.04 0.00 0.00 -0.00 0.00 -0.00 -0.00 39 1 0.06 0.02 -0.05 -0.01 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.06 0.02 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 41 6 0.01 -0.02 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 42 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 0.04 -0.02 0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 0.03 -0.01 0.04 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 45 6 -0.02 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 46 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.01 0.05 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 48 1 -0.01 0.07 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 49 6 -0.11 -0.05 -0.02 0.01 0.00 -0.01 0.02 0.01 0.01 50 1 0.59 0.35 0.23 -0.02 0.00 -0.01 -0.10 -0.05 -0.04 51 6 -0.03 -0.02 0.01 -0.01 0.01 0.01 -0.10 -0.06 -0.03 52 1 0.22 0.09 0.11 0.00 0.03 0.00 0.59 0.32 0.20 53 6 -0.01 -0.01 -0.02 -0.00 0.01 0.00 0.09 0.05 0.03 54 1 0.18 0.08 0.03 -0.03 -0.00 -0.01 -0.57 -0.32 -0.18 55 6 0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 56 6 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 57 1 0.02 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 58 1 -0.02 0.00 0.01 -0.00 0.00 0.01 0.01 -0.00 0.01 59 1 -0.01 -0.01 0.02 -0.00 0.00 0.01 0.01 0.01 -0.02 60 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 61 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 62 1 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 63 1 0.01 0.01 0.00 0.00 0.01 -0.00 -0.01 -0.02 -0.00 64 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 65 1 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.00 -0.00 66 1 -0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 67 1 -0.03 0.01 -0.01 -0.01 0.00 -0.00 0.02 -0.00 0.02 68 6 0.00 0.00 0.08 0.00 -0.00 -0.02 0.00 -0.00 0.00 69 6 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 70 1 -0.00 0.00 -0.06 0.00 0.01 0.00 -0.00 0.00 0.01 71 6 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 72 1 -0.01 0.01 0.12 -0.01 -0.00 -0.03 -0.01 0.00 0.02 73 6 0.00 -0.00 -0.04 0.00 -0.00 0.01 0.00 -0.00 -0.00 74 1 0.01 0.00 0.18 0.00 -0.01 -0.04 0.00 -0.00 0.01 75 6 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 76 1 -0.01 0.00 0.12 -0.00 -0.00 -0.02 -0.01 -0.00 -0.00 77 6 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 78 1 0.00 -0.00 -0.05 0.00 0.00 0.02 -0.00 -0.00 -0.02 79 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 97 98 99 A A A Frequencies -- 878.7757 884.2051 927.2110 Red. masses -- 1.2495 6.3362 1.6597 Frc consts -- 0.5685 2.9187 0.8407 IR Inten -- 0.1179 139.4728 0.8842 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 16 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 5 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 -0.01 0.07 -0.08 0.00 -0.00 -0.00 7 7 -0.00 0.00 -0.00 0.04 -0.01 0.05 -0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.01 0.07 0.06 -0.00 0.00 0.00 9 7 -0.00 -0.00 -0.00 0.03 -0.02 -0.05 0.01 -0.01 0.01 10 7 -0.00 0.00 -0.00 -0.05 -0.10 -0.00 -0.00 0.00 -0.00 11 7 0.00 -0.00 0.00 -0.01 0.01 -0.03 -0.00 -0.00 0.00 12 5 -0.00 0.00 0.00 0.48 0.06 -0.05 0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.01 0.01 0.01 0.00 0.00 -0.00 14 6 0.00 -0.00 0.00 -0.16 -0.06 -0.05 -0.00 -0.00 -0.00 15 1 -0.00 0.01 0.00 -0.15 -0.10 -0.05 -0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 0.02 -0.03 0.09 0.00 -0.00 0.00 17 1 0.00 -0.01 -0.00 0.14 0.11 0.10 0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 19 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 0.00 20 1 -0.00 -0.00 -0.00 0.05 0.01 0.06 0.01 -0.01 0.00 21 1 0.00 0.00 0.00 -0.05 -0.04 -0.02 -0.01 -0.02 -0.02 22 1 0.00 0.00 -0.00 -0.02 -0.03 0.00 0.03 0.00 0.02 23 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 24 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 -0.03 25 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.01 26 1 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.01 0.00 0.03 27 6 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.01 28 1 -0.00 0.00 -0.00 0.03 -0.03 0.02 0.04 -0.04 0.01 29 1 -0.00 -0.00 -0.00 0.03 -0.00 0.01 0.00 0.02 -0.01 30 1 0.00 -0.00 0.00 -0.00 0.03 -0.01 0.02 0.00 -0.01 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 6 -0.00 0.00 -0.00 -0.15 -0.02 0.09 0.00 -0.00 -0.00 33 1 0.00 -0.01 -0.00 -0.15 -0.04 0.10 0.01 -0.02 0.01 34 6 0.00 -0.00 0.00 0.00 -0.05 -0.08 0.00 0.00 -0.00 35 1 0.00 0.00 -0.00 0.15 0.04 -0.12 -0.02 0.02 -0.01 36 6 0.00 0.00 0.00 0.01 0.01 0.01 0.06 -0.09 0.04 37 6 0.00 0.00 0.00 0.01 0.01 0.01 0.04 -0.06 0.03 38 1 0.00 -0.00 -0.00 0.05 -0.01 -0.06 -0.06 0.09 -0.05 39 1 -0.00 -0.00 0.00 -0.04 -0.02 0.01 -0.25 0.06 0.23 40 1 -0.00 -0.00 0.00 -0.05 -0.02 0.02 0.16 0.07 -0.30 41 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.07 -0.03 -0.12 42 1 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.21 0.26 -0.37 43 1 -0.00 0.00 -0.00 -0.01 0.01 -0.02 0.16 0.00 0.18 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.19 -0.05 45 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 0.11 0.08 46 1 -0.00 -0.00 -0.00 0.02 -0.03 -0.01 -0.21 0.43 0.01 47 1 -0.00 0.00 -0.00 0.00 0.02 0.00 -0.18 0.10 -0.08 48 1 0.00 -0.00 -0.00 0.02 -0.02 -0.01 -0.01 -0.24 -0.07 49 6 -0.00 -0.00 -0.00 0.04 0.02 -0.01 0.00 0.00 0.00 50 1 0.00 -0.00 0.00 -0.23 -0.01 -0.07 -0.00 -0.00 -0.00 51 6 0.00 0.00 0.00 0.00 0.04 0.09 0.00 -0.00 -0.00 52 1 -0.01 -0.01 -0.00 -0.19 -0.02 0.01 0.00 0.00 0.00 53 6 -0.00 -0.00 -0.00 -0.03 0.03 -0.02 0.00 -0.00 0.00 54 1 0.01 0.01 0.00 0.06 0.02 -0.07 -0.00 0.00 0.00 55 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 56 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 57 1 -0.00 -0.00 0.00 -0.00 0.01 -0.03 0.00 0.00 0.00 58 1 0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 59 1 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 -0.00 60 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 61 1 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 0.00 62 1 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 63 1 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 64 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 65 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.00 0.00 66 1 0.00 0.00 0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 67 1 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 68 6 -0.00 -0.00 0.00 0.11 0.00 0.01 0.00 0.00 -0.00 69 6 -0.00 -0.01 -0.07 -0.05 0.09 -0.00 -0.00 0.00 -0.00 70 1 0.01 0.03 0.48 -0.02 0.09 -0.01 -0.00 0.00 0.00 71 6 -0.00 -0.00 -0.08 -0.12 0.16 -0.00 -0.00 0.00 0.00 72 1 0.02 0.03 0.52 -0.30 0.06 0.02 -0.00 0.00 -0.00 73 6 -0.00 0.00 0.00 0.08 0.00 -0.01 0.00 0.00 0.00 74 1 -0.00 0.00 0.00 0.08 0.01 0.03 0.00 -0.00 -0.00 75 6 0.00 0.00 0.07 -0.11 -0.17 0.01 -0.00 -0.00 0.00 76 1 -0.01 -0.02 -0.51 -0.30 -0.08 0.01 -0.00 -0.00 -0.00 77 6 0.00 0.00 0.07 -0.04 -0.10 0.01 -0.00 -0.00 -0.00 78 1 -0.00 -0.01 -0.47 -0.03 -0.11 -0.03 -0.00 -0.00 0.00 79 16 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 100 101 102 A A A Frequencies -- 931.1607 932.8574 939.9986 Red. masses -- 1.6404 1.6418 1.5617 Frc consts -- 0.8380 0.8418 0.8130 IR Inten -- 1.8885 0.2505 0.7440 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 16 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 16 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 9 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 10 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 7 0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 12 5 0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 0.01 0.01 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 0.01 -0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 -0.03 0.00 0.02 -0.00 -0.00 -0.00 0.01 0.01 0.00 18 6 0.09 -0.07 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 19 6 0.01 -0.05 -0.03 0.00 -0.00 -0.00 0.01 0.01 0.00 20 1 -0.10 0.02 -0.04 -0.00 0.00 -0.00 0.03 0.01 0.03 21 1 0.10 0.12 0.16 0.00 0.00 0.00 -0.01 -0.01 0.01 22 1 -0.19 -0.03 -0.16 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 23 6 -0.02 -0.03 0.13 -0.00 -0.00 0.00 -0.01 -0.00 0.01 24 1 -0.27 0.23 0.27 -0.00 0.00 0.00 -0.01 0.02 0.04 25 1 -0.14 0.22 0.12 -0.00 0.00 0.00 0.01 0.00 -0.02 26 1 0.13 -0.03 -0.30 0.00 -0.00 -0.00 0.01 0.01 0.00 27 6 -0.01 0.11 -0.09 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 28 1 -0.36 0.37 -0.05 -0.00 0.00 -0.00 0.01 -0.00 0.02 29 1 0.09 -0.25 0.13 0.00 -0.00 0.00 0.02 -0.02 0.02 30 1 -0.22 0.04 0.10 -0.00 0.00 0.00 -0.02 0.03 -0.00 31 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 32 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.03 34 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.03 -0.01 36 6 0.00 -0.01 0.01 0.00 0.00 -0.00 0.05 -0.02 -0.09 37 6 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.12 -0.06 0.05 38 1 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.33 0.03 0.44 39 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.09 0.13 0.03 40 1 0.01 0.00 -0.02 0.00 0.00 -0.00 0.17 0.09 0.04 41 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.09 -0.02 0.00 42 1 -0.02 0.03 -0.04 0.00 -0.00 0.00 0.04 -0.08 0.29 43 1 0.02 -0.00 0.02 -0.00 -0.00 -0.00 -0.03 -0.10 0.21 44 1 -0.00 0.02 -0.01 -0.00 -0.00 -0.00 -0.20 0.10 -0.23 45 6 0.00 0.01 0.01 0.00 0.00 -0.00 0.03 0.08 -0.05 46 1 -0.02 0.04 -0.01 -0.00 0.00 0.00 -0.15 0.25 0.16 47 1 -0.02 0.03 -0.01 0.00 -0.00 -0.00 0.04 -0.35 -0.02 48 1 0.01 -0.04 -0.02 -0.00 0.00 0.00 -0.17 0.15 0.11 49 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 50 1 -0.00 -0.00 0.00 0.02 0.01 0.01 -0.00 -0.00 -0.00 51 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 52 1 0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 53 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 54 1 0.00 -0.00 -0.00 0.02 0.02 0.01 -0.00 0.00 0.00 55 6 0.00 0.00 0.00 -0.09 -0.05 -0.04 0.00 0.00 -0.00 56 6 0.00 0.00 0.00 -0.07 -0.04 -0.01 -0.00 0.00 0.00 57 1 -0.00 -0.00 0.00 0.10 0.06 0.06 -0.00 -0.00 0.00 58 1 -0.00 0.00 -0.00 0.02 -0.05 0.36 0.00 -0.00 -0.00 59 1 -0.00 -0.00 0.00 0.13 0.13 -0.30 0.00 -0.00 0.00 60 6 -0.00 -0.00 0.00 -0.01 0.13 -0.02 0.00 -0.00 -0.00 61 1 -0.00 -0.00 0.00 0.31 0.36 0.00 -0.00 -0.00 0.00 62 1 -0.00 0.00 0.00 -0.03 -0.24 -0.02 -0.00 0.00 0.00 63 1 -0.00 0.00 0.00 0.21 0.03 0.00 0.00 0.00 0.00 64 6 -0.00 0.00 -0.00 0.11 -0.08 0.04 0.00 0.00 -0.00 65 1 -0.00 -0.00 -0.00 0.42 0.06 0.27 0.00 -0.00 0.00 66 1 -0.00 -0.00 -0.00 0.05 0.16 0.09 -0.00 -0.00 -0.00 67 1 0.00 -0.00 0.00 -0.20 0.09 -0.03 0.00 -0.00 0.00 68 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 69 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 70 1 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.07 71 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 72 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 73 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 74 1 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.08 75 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 76 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 77 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 78 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.08 79 16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 103 104 105 A A A Frequencies -- 942.6905 944.2278 944.8297 Red. masses -- 1.5283 1.4262 1.5487 Frc consts -- 0.8002 0.7492 0.8146 IR Inten -- 0.6507 0.0910 0.9195 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 16 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 6 7 0.01 0.00 -0.01 0.00 0.01 -0.02 -0.00 0.00 0.00 7 7 -0.00 -0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 8 7 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 12 5 -0.01 -0.01 -0.00 0.00 -0.00 -0.03 0.01 -0.01 -0.00 13 6 0.01 0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 14 6 -0.01 -0.00 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 15 1 -0.00 -0.01 0.04 -0.02 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.01 -0.00 -0.01 0.01 -0.01 0.02 0.00 0.00 -0.00 17 1 0.04 0.03 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.00 18 6 -0.04 -0.02 -0.08 0.02 0.01 0.03 -0.00 -0.00 -0.00 19 6 0.11 0.07 0.02 -0.05 -0.03 -0.01 0.00 0.00 0.00 20 1 0.29 0.16 0.36 -0.13 -0.07 -0.16 0.00 0.00 0.00 21 1 -0.08 -0.06 0.12 0.04 0.03 -0.05 -0.00 -0.00 0.00 22 1 -0.10 -0.14 0.01 0.04 0.06 -0.00 -0.00 -0.00 0.00 23 6 -0.09 -0.01 0.03 0.04 0.00 -0.01 -0.00 -0.00 0.00 24 1 -0.06 0.15 0.31 0.02 -0.06 -0.13 -0.00 0.00 0.00 25 1 0.18 -0.05 -0.23 -0.08 0.03 0.10 0.00 -0.00 -0.00 26 1 0.04 0.15 0.16 -0.01 -0.07 -0.08 0.00 0.00 0.00 27 6 -0.01 -0.06 -0.04 0.00 0.03 0.02 -0.00 -0.00 -0.00 28 1 0.15 -0.09 0.14 -0.07 0.04 -0.06 0.00 -0.00 0.00 29 1 0.18 -0.08 0.11 -0.08 0.04 -0.05 0.00 -0.00 0.00 30 1 -0.15 0.27 -0.04 0.06 -0.12 0.02 -0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 6 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 33 1 0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 34 6 -0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 35 1 -0.00 0.00 0.01 -0.01 0.01 0.01 0.00 -0.00 0.00 36 6 -0.01 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 37 6 0.02 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 38 1 0.04 -0.00 -0.06 0.03 -0.00 -0.04 0.00 -0.00 -0.00 39 1 -0.01 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 40 1 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 41 6 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 42 1 -0.00 0.01 -0.04 -0.00 0.00 -0.02 0.00 0.00 -0.00 43 1 0.00 0.01 -0.03 0.00 0.01 -0.02 0.00 0.00 -0.00 44 1 0.03 -0.02 0.03 0.01 -0.01 0.02 0.00 -0.00 0.00 45 6 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 46 1 0.02 -0.03 -0.02 0.01 -0.02 -0.01 0.00 -0.00 -0.00 47 1 -0.00 0.04 0.00 -0.00 0.03 0.00 0.00 0.00 0.00 48 1 0.02 -0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.00 49 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 50 1 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 51 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 52 1 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.02 0.01 53 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 54 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.03 0.02 55 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.05 -0.09 56 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.05 0.12 57 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.10 -0.19 0.52 58 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.12 -0.09 -0.13 59 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 -0.16 -0.02 60 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.06 -0.08 61 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.15 -0.28 0.16 62 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.17 -0.18 0.16 63 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.17 0.34 0.06 64 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.08 0.00 -0.03 65 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.17 -0.05 0.22 66 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.27 0.03 -0.09 67 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.09 0.01 0.19 68 6 -0.00 0.00 0.02 0.00 0.00 0.05 0.00 -0.00 0.00 69 6 -0.00 -0.00 -0.04 -0.00 -0.00 -0.08 -0.00 0.00 -0.00 70 1 0.00 0.01 0.22 -0.00 0.03 0.48 -0.00 0.00 0.01 71 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 72 1 0.00 -0.00 -0.01 -0.01 -0.00 -0.03 -0.01 0.00 -0.00 73 6 0.00 0.00 0.04 0.01 0.00 0.09 0.00 -0.00 0.00 74 1 -0.01 -0.01 -0.24 -0.01 -0.02 -0.52 0.00 -0.00 -0.01 75 6 0.00 0.01 0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 76 1 0.01 0.00 -0.03 -0.01 -0.00 -0.07 -0.00 -0.00 -0.00 77 6 -0.00 -0.00 -0.04 -0.00 -0.01 -0.09 -0.00 -0.00 -0.00 78 1 -0.00 0.01 0.25 -0.00 0.01 0.55 -0.00 -0.00 0.01 79 16 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 106 107 108 A A A Frequencies -- 948.1337 957.4890 960.9149 Red. masses -- 1.2040 1.2082 1.2125 Frc consts -- 0.6377 0.6526 0.6596 IR Inten -- 0.0930 0.0549 0.7300 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 7 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 8 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 5 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 15 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.03 16 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 17 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.01 -0.04 18 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 0.01 19 6 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.05 0.06 0.03 20 1 -0.00 0.01 0.01 0.00 0.00 0.00 0.13 -0.10 -0.03 21 1 0.01 0.01 0.01 -0.00 0.00 0.00 -0.16 -0.23 -0.34 22 1 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.34 0.05 0.26 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.06 -0.02 0.02 24 1 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.11 0.01 -0.12 25 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.21 0.16 0.19 26 1 -0.00 0.01 0.02 -0.00 0.00 0.00 0.05 -0.15 -0.33 27 6 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.01 -0.04 -0.06 28 1 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.10 -0.02 0.18 29 1 -0.02 0.02 -0.01 0.00 -0.00 0.00 0.24 -0.15 0.16 30 1 0.02 -0.02 -0.00 0.00 0.00 -0.00 -0.22 0.32 -0.01 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 35 1 0.03 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 6 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 37 6 -0.05 0.06 -0.03 0.00 -0.00 0.00 -0.00 0.01 -0.00 38 1 0.08 -0.12 0.08 -0.00 0.00 -0.00 0.01 -0.01 -0.01 39 1 0.30 -0.09 -0.26 -0.00 0.00 0.00 0.02 -0.01 -0.02 40 1 -0.17 -0.08 0.36 0.00 0.00 -0.00 -0.02 -0.01 0.02 41 6 0.05 -0.04 -0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.10 0.08 0.11 -0.00 0.00 -0.00 -0.00 0.00 0.01 43 1 0.07 -0.11 0.37 -0.00 0.00 -0.00 0.00 -0.01 0.02 44 1 -0.20 0.23 -0.23 0.00 -0.00 0.00 -0.01 0.01 -0.01 45 6 0.00 -0.01 0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 1 0.01 0.05 -0.16 -0.00 0.00 0.00 0.01 -0.01 -0.01 47 1 -0.14 0.32 -0.06 0.00 -0.00 0.00 -0.01 0.02 -0.00 48 1 0.15 -0.30 -0.16 -0.00 0.00 0.00 0.01 -0.01 -0.01 49 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 50 1 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 51 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 52 1 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 53 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 54 1 -0.00 0.00 -0.00 -0.03 -0.03 -0.02 0.00 0.00 -0.00 55 6 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 56 6 -0.00 0.00 0.00 0.07 0.03 0.01 0.00 0.00 0.00 57 1 -0.00 -0.00 0.00 -0.13 -0.06 -0.10 -0.00 -0.00 0.00 58 1 0.00 -0.00 -0.00 -0.05 0.06 -0.37 0.00 -0.00 -0.00 59 1 -0.00 -0.00 0.00 -0.16 -0.15 0.33 -0.00 -0.00 0.00 60 6 -0.00 0.00 -0.00 -0.03 0.02 -0.06 -0.00 -0.00 -0.00 61 1 0.00 -0.00 0.00 0.10 0.02 0.14 -0.00 -0.00 0.00 62 1 -0.00 -0.00 0.00 -0.16 -0.31 0.12 -0.00 -0.00 0.00 63 1 0.00 0.00 0.00 0.25 0.23 0.05 0.00 0.00 0.00 64 6 0.00 -0.00 0.00 -0.04 -0.05 0.05 -0.00 -0.00 -0.00 65 1 0.00 0.00 0.00 0.07 0.12 -0.13 -0.00 -0.00 -0.00 66 1 0.00 0.00 0.00 0.37 0.09 0.15 0.00 0.00 -0.00 67 1 -0.00 0.00 -0.00 -0.26 0.06 -0.30 -0.00 0.00 -0.00 68 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 69 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 70 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 71 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 72 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 73 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 74 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 75 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 77 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 109 110 111 A A A Frequencies -- 992.8119 1005.7238 1007.6096 Red. masses -- 1.3711 2.5829 1.4596 Frc consts -- 0.7963 1.5393 0.8731 IR Inten -- 0.1049 1.2132 1.0209 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 16 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 16 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 7 -0.00 -0.00 0.00 -0.01 0.01 -0.04 0.01 -0.00 0.02 7 7 -0.00 -0.00 -0.00 0.05 0.06 -0.05 -0.02 -0.03 0.02 8 7 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.00 0.00 0.01 9 7 -0.00 -0.00 -0.00 -0.04 -0.03 -0.02 0.02 0.01 0.01 10 7 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 11 7 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.01 -0.01 -0.00 12 5 -0.00 0.00 -0.00 -0.01 -0.01 0.09 0.01 0.00 -0.04 13 6 -0.00 -0.00 0.00 0.02 0.07 -0.12 -0.01 -0.03 0.06 14 6 0.00 0.00 0.00 -0.12 -0.05 -0.01 0.05 0.02 0.00 15 1 -0.00 0.01 -0.00 -0.15 0.01 -0.26 0.06 0.00 0.12 16 6 -0.00 0.00 -0.00 0.09 -0.03 0.15 -0.04 0.01 -0.07 17 1 -0.00 -0.01 -0.00 0.16 0.02 0.15 -0.07 -0.01 -0.07 18 6 -0.00 0.00 -0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 19 6 0.00 0.00 0.00 -0.00 -0.02 0.05 0.00 0.01 -0.02 20 1 0.00 0.00 0.00 -0.11 -0.06 -0.13 0.05 0.03 0.06 21 1 -0.00 -0.00 -0.00 0.12 0.08 0.01 -0.05 -0.04 -0.00 22 1 0.00 -0.00 0.00 0.10 0.10 0.05 -0.05 -0.05 -0.02 23 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 24 1 -0.00 0.00 0.00 -0.03 0.04 0.07 0.01 -0.02 -0.03 25 1 0.00 -0.00 -0.00 0.03 -0.00 -0.05 -0.01 0.00 0.02 26 1 0.00 0.00 0.00 0.02 0.02 0.00 -0.01 -0.01 -0.00 27 6 0.00 -0.00 -0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 28 1 -0.00 0.00 0.00 0.08 -0.06 0.05 -0.03 0.03 -0.02 29 1 0.00 -0.00 0.00 0.04 0.01 0.02 -0.02 -0.00 -0.01 30 1 -0.00 -0.00 0.00 -0.04 0.09 -0.03 0.02 -0.04 0.01 31 6 0.00 -0.00 -0.00 -0.03 -0.05 -0.06 0.01 0.02 0.02 32 6 -0.00 0.00 0.00 0.08 0.02 -0.03 -0.03 -0.01 0.01 33 1 -0.00 -0.01 -0.01 0.06 -0.06 -0.17 -0.02 0.02 0.06 34 6 0.00 0.00 0.00 -0.03 0.04 0.09 0.01 -0.01 -0.03 35 1 0.01 0.01 -0.00 -0.10 0.01 0.11 0.03 -0.00 -0.04 36 6 0.00 -0.00 -0.00 0.02 0.00 -0.01 -0.01 -0.00 0.00 37 6 -0.00 -0.00 0.00 0.01 0.02 0.03 -0.00 -0.01 -0.01 38 1 -0.00 0.00 -0.00 0.07 -0.01 -0.10 -0.03 0.00 0.04 39 1 -0.00 -0.00 0.00 -0.07 -0.05 0.04 0.03 0.02 -0.02 40 1 -0.00 -0.00 -0.00 -0.09 -0.03 0.03 0.03 0.01 -0.01 41 6 0.00 0.00 -0.00 0.02 0.00 -0.00 -0.01 -0.00 0.00 42 1 0.00 -0.00 0.00 0.01 -0.02 0.06 -0.00 0.01 -0.02 43 1 -0.00 -0.00 0.00 -0.01 -0.01 0.02 0.00 0.01 -0.01 44 1 -0.00 0.00 -0.00 -0.04 0.02 -0.05 0.01 -0.01 0.02 45 6 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 46 1 -0.00 0.00 0.00 -0.02 0.04 0.02 0.01 -0.01 -0.01 47 1 0.00 -0.00 0.00 0.00 -0.04 -0.00 -0.00 0.01 0.00 48 1 -0.00 0.00 0.00 -0.02 0.01 0.01 0.01 -0.00 -0.00 49 6 0.00 -0.00 0.00 -0.00 0.02 -0.03 -0.00 -0.01 0.01 50 1 0.00 -0.00 0.00 -0.01 0.03 -0.03 0.00 -0.01 0.02 51 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 52 1 0.00 -0.00 0.00 -0.01 0.05 -0.05 0.01 -0.02 0.02 53 6 -0.00 0.00 -0.00 -0.00 -0.02 0.04 0.00 0.01 -0.02 54 1 0.00 0.00 -0.00 -0.00 -0.02 0.04 -0.00 0.01 -0.01 55 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 56 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 57 1 -0.00 -0.00 0.00 0.00 0.01 -0.03 -0.00 -0.00 0.01 58 1 0.00 -0.00 -0.00 -0.01 0.00 0.02 0.00 -0.00 -0.01 59 1 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.00 -0.00 -0.01 60 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 61 1 0.00 0.00 -0.00 -0.02 -0.02 0.01 0.01 0.01 -0.00 62 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 63 1 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.00 -0.01 -0.00 64 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 65 1 -0.00 -0.00 -0.00 0.02 0.00 0.02 -0.01 0.00 -0.01 66 1 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 67 1 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 68 6 0.00 0.00 0.00 -0.01 -0.00 -0.02 0.01 0.00 -0.00 69 6 -0.00 -0.00 -0.10 0.00 0.01 -0.02 -0.00 0.00 -0.04 70 1 0.00 0.03 0.51 0.00 0.02 0.18 -0.00 0.03 0.32 71 6 0.00 0.00 0.08 0.01 -0.01 0.06 0.00 0.01 0.07 72 1 0.00 -0.02 -0.43 -0.00 -0.03 -0.39 -0.02 -0.02 -0.51 73 6 -0.00 0.00 0.01 -0.01 -0.00 -0.07 -0.00 -0.00 -0.08 74 1 -0.01 0.00 -0.09 0.01 0.01 0.43 0.01 0.02 0.53 75 6 -0.01 -0.00 -0.09 0.01 0.01 0.05 -0.00 -0.00 0.06 76 1 0.00 0.02 0.51 0.00 -0.00 -0.33 -0.02 -0.02 -0.44 77 6 0.01 -0.00 0.09 0.00 -0.00 -0.00 0.00 -0.01 -0.02 78 1 0.01 -0.01 -0.50 -0.00 -0.00 0.11 -0.00 -0.00 0.24 79 16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 112 113 114 A A A Frequencies -- 1013.5449 1013.8474 1018.0545 Red. masses -- 5.0669 5.6795 4.0305 Frc consts -- 3.0668 3.4396 2.4612 IR Inten -- 12.4361 1.8688 3.8189 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 16 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.01 -0.01 0.05 -0.01 0.00 -0.03 -0.00 0.01 -0.01 7 7 -0.04 -0.05 0.03 0.03 0.03 -0.02 0.01 0.01 -0.01 8 7 -0.01 -0.04 -0.06 0.01 0.03 0.03 -0.02 0.01 0.02 9 7 -0.08 -0.06 -0.03 0.05 0.04 0.01 0.05 0.05 0.04 10 7 -0.04 0.07 -0.03 0.04 -0.05 0.03 -0.01 0.06 -0.06 11 7 -0.03 0.03 0.04 0.03 -0.03 -0.03 -0.09 0.12 0.06 12 5 0.14 0.03 0.00 -0.09 -0.01 -0.00 0.00 -0.11 -0.01 13 6 -0.05 -0.06 0.08 0.03 0.04 -0.06 0.02 0.02 -0.02 14 6 0.09 0.04 -0.00 -0.05 -0.03 0.00 -0.03 -0.01 -0.00 15 1 0.10 0.02 0.12 -0.06 0.00 -0.10 -0.03 -0.00 -0.03 16 6 -0.05 0.03 -0.11 0.04 -0.02 0.07 0.01 -0.01 0.02 17 1 -0.11 -0.01 -0.11 0.06 -0.00 0.07 0.04 0.01 0.02 18 6 0.02 0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 19 6 -0.00 0.01 -0.04 -0.00 -0.01 0.03 0.00 -0.00 0.01 20 1 0.08 0.04 0.10 -0.06 -0.03 -0.07 -0.02 -0.01 -0.03 21 1 -0.09 -0.06 -0.01 0.06 0.04 0.00 0.02 0.01 0.00 22 1 -0.07 -0.07 -0.03 0.05 0.05 0.02 0.02 0.02 0.01 23 6 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 24 1 0.01 -0.02 -0.03 -0.01 0.01 0.03 -0.00 0.00 0.00 25 1 -0.01 0.00 0.02 0.01 -0.00 -0.02 -0.00 -0.00 -0.00 26 1 -0.01 -0.01 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 27 6 0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 28 1 -0.05 0.04 -0.04 0.04 -0.03 0.03 0.01 -0.01 0.01 29 1 -0.03 -0.00 -0.02 0.02 0.00 0.01 0.01 -0.00 0.00 30 1 0.03 -0.07 0.02 -0.02 0.05 -0.01 -0.01 0.02 -0.00 31 6 -0.10 -0.10 -0.09 0.06 0.06 0.05 0.02 0.06 0.08 32 6 0.15 0.04 -0.05 -0.09 -0.02 0.03 -0.07 -0.02 0.01 33 1 0.13 -0.06 -0.25 -0.08 0.02 0.13 -0.05 0.11 0.23 34 6 -0.05 0.09 0.17 0.03 -0.05 -0.10 0.05 -0.05 -0.13 35 1 -0.18 0.03 0.20 0.11 -0.01 -0.12 0.07 -0.06 -0.13 36 6 0.03 0.01 -0.02 -0.02 -0.00 0.01 -0.03 -0.00 0.02 37 6 0.02 0.04 0.06 -0.01 -0.02 -0.03 -0.01 -0.03 -0.05 38 1 0.14 -0.01 -0.19 -0.08 0.01 0.11 -0.11 0.01 0.16 39 1 -0.16 -0.08 0.09 0.09 0.05 -0.05 0.14 0.07 -0.08 40 1 -0.17 -0.05 0.05 0.10 0.03 -0.03 0.15 0.05 -0.04 41 6 0.02 0.00 -0.01 -0.01 -0.00 0.00 -0.02 0.00 0.01 42 1 0.02 -0.03 0.08 -0.01 0.02 -0.05 -0.01 0.02 -0.08 43 1 -0.01 -0.02 0.05 0.01 0.01 -0.03 0.01 0.03 -0.07 44 1 -0.05 0.03 -0.07 0.03 -0.02 0.03 0.06 -0.04 0.07 45 6 0.01 0.02 -0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.02 46 1 -0.04 0.07 0.04 0.02 -0.04 -0.02 0.03 -0.04 -0.04 47 1 0.02 -0.08 -0.00 -0.01 0.05 0.00 -0.02 0.07 -0.00 48 1 -0.04 0.04 0.03 0.02 -0.02 -0.01 0.04 -0.06 -0.03 49 6 -0.04 0.07 0.03 0.04 -0.06 -0.02 -0.06 0.16 -0.08 50 1 -0.03 0.02 0.02 0.03 -0.04 -0.01 -0.05 0.16 -0.09 51 6 0.06 -0.04 -0.10 -0.05 0.03 0.09 0.08 -0.08 -0.12 52 1 0.05 -0.04 -0.11 -0.04 0.02 0.10 0.01 0.17 -0.29 53 6 0.02 -0.08 0.08 -0.01 0.07 -0.07 0.02 -0.17 0.24 54 1 -0.05 -0.01 0.18 0.04 0.02 -0.15 -0.01 -0.16 0.29 55 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.03 56 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.03 -0.06 0.02 57 1 0.02 0.03 -0.10 -0.01 -0.03 0.09 0.04 0.09 -0.26 58 1 -0.04 0.01 0.06 0.04 -0.01 -0.06 -0.10 0.03 0.16 59 1 -0.03 0.02 0.07 0.02 -0.02 -0.06 -0.07 0.06 0.18 60 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.02 -0.02 -0.03 61 1 -0.02 -0.03 0.01 0.02 0.03 -0.01 -0.08 -0.12 0.04 62 1 -0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.03 0.01 0.05 63 1 0.01 0.03 0.00 -0.01 -0.03 -0.00 0.03 0.10 0.01 64 6 0.01 -0.00 -0.01 -0.00 0.00 0.01 0.02 -0.01 -0.03 65 1 0.03 -0.00 0.02 -0.03 0.00 -0.02 0.11 -0.01 0.11 66 1 -0.02 0.00 -0.01 0.02 -0.00 0.01 -0.10 0.03 -0.04 67 1 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.02 0.01 0.05 68 6 0.10 0.01 -0.01 -0.06 0.00 -0.00 -0.00 -0.01 0.00 69 6 -0.08 -0.17 0.01 -0.14 -0.30 0.01 -0.01 -0.01 -0.00 70 1 -0.07 -0.17 0.00 -0.12 -0.32 0.07 0.01 -0.02 0.03 71 6 -0.06 0.10 -0.00 0.01 -0.02 0.01 -0.01 0.01 0.00 72 1 -0.04 0.11 0.01 0.06 -0.02 -0.05 -0.02 -0.00 -0.02 73 6 0.17 0.01 -0.00 0.31 0.02 -0.01 0.02 -0.01 -0.00 74 1 0.17 0.02 -0.02 0.33 0.02 0.03 0.02 -0.04 0.01 75 6 -0.05 -0.11 0.00 0.02 0.01 0.00 0.01 0.01 -0.00 76 1 -0.05 -0.10 0.03 0.05 0.02 -0.03 0.03 -0.00 0.00 77 6 -0.09 0.16 -0.00 -0.17 0.28 -0.01 -0.02 0.03 -0.00 78 1 -0.06 0.17 -0.03 -0.12 0.32 -0.00 -0.02 0.03 -0.01 79 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 1032.9629 1043.3030 1045.7191 Red. masses -- 3.1509 1.6142 1.5474 Frc consts -- 1.9809 1.0352 0.9970 IR Inten -- 17.2343 6.1987 4.7504 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 16 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 16 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 -0.05 -0.03 0.04 -0.01 -0.00 0.01 -0.01 -0.01 0.01 7 7 0.00 0.04 -0.06 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 8 7 -0.03 -0.02 -0.02 0.01 0.02 0.02 0.03 0.01 0.00 9 7 0.01 0.03 0.04 0.04 0.00 -0.01 -0.02 0.00 -0.03 10 7 -0.07 0.11 0.01 -0.01 0.02 -0.00 0.01 -0.01 -0.01 11 7 0.03 -0.07 0.02 -0.00 -0.00 0.00 -0.01 0.01 -0.00 12 5 0.07 -0.07 -0.01 -0.01 -0.04 -0.04 -0.00 0.01 -0.05 13 6 -0.07 -0.01 -0.07 -0.01 -0.01 0.01 -0.02 -0.02 0.02 14 6 0.05 0.01 0.04 0.02 0.01 0.01 0.04 0.02 0.01 15 1 0.02 0.11 -0.27 0.02 0.02 -0.02 0.04 0.02 -0.01 16 6 0.07 0.01 0.07 0.01 0.00 0.01 0.01 0.01 0.00 17 1 -0.11 -0.14 0.09 -0.02 -0.02 0.01 -0.03 -0.02 0.01 18 6 -0.03 -0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.00 -0.03 19 6 -0.00 -0.01 0.05 -0.00 -0.01 0.04 -0.00 -0.02 0.06 20 1 -0.09 -0.05 -0.13 -0.08 -0.04 -0.10 -0.12 -0.06 -0.15 21 1 0.11 0.06 -0.01 0.10 0.06 0.00 0.14 0.09 0.00 22 1 0.12 0.11 0.06 0.09 0.09 0.04 0.13 0.13 0.06 23 6 -0.02 -0.00 -0.01 -0.02 0.02 -0.01 -0.03 0.03 -0.02 24 1 0.01 0.02 0.06 0.05 -0.03 -0.01 0.08 -0.05 -0.03 25 1 0.06 -0.04 -0.07 0.05 -0.06 -0.04 0.07 -0.09 -0.05 26 1 -0.00 0.04 0.08 -0.05 0.04 0.13 -0.07 0.06 0.19 27 6 0.01 -0.02 -0.02 0.03 -0.01 -0.03 0.04 -0.01 -0.04 28 1 0.02 0.01 0.05 -0.07 0.08 0.02 -0.10 0.12 0.02 29 1 0.08 -0.09 0.05 0.08 -0.15 0.07 0.12 -0.21 0.10 30 1 -0.05 0.05 0.01 -0.06 0.01 0.04 -0.09 0.01 0.06 31 6 -0.04 0.01 0.05 0.03 0.04 0.03 0.02 -0.01 -0.03 32 6 0.02 -0.00 -0.02 -0.05 -0.01 0.02 -0.03 0.00 0.02 33 1 0.04 0.13 0.18 -0.06 -0.02 0.01 -0.04 -0.07 -0.08 34 6 0.04 -0.01 -0.06 -0.02 -0.01 -0.01 -0.01 0.01 0.03 35 1 -0.08 -0.08 -0.03 0.02 -0.00 -0.01 0.16 0.08 0.01 36 6 -0.02 0.01 0.02 0.02 -0.01 -0.06 0.02 -0.03 0.03 37 6 -0.01 -0.02 -0.04 0.02 0.06 0.08 0.03 -0.06 0.01 38 1 -0.09 0.00 0.13 0.20 -0.02 -0.26 -0.08 0.06 0.03 39 1 0.13 0.06 -0.08 -0.22 -0.14 0.11 -0.11 0.07 0.13 40 1 0.12 0.04 -0.02 -0.28 -0.09 0.10 0.17 0.06 -0.21 41 6 -0.02 0.02 0.01 0.01 -0.09 -0.02 0.06 0.07 -0.04 42 1 0.02 -0.01 -0.03 -0.13 0.16 -0.13 0.10 -0.16 0.31 43 1 -0.03 0.03 -0.10 0.20 -0.09 0.35 -0.21 -0.01 -0.10 44 1 0.05 -0.06 0.06 -0.02 0.18 -0.03 -0.21 0.00 -0.26 45 6 0.01 -0.01 0.02 -0.05 0.02 -0.08 -0.07 -0.01 0.04 46 1 -0.00 0.02 -0.04 0.07 -0.18 0.08 0.11 -0.18 -0.10 47 1 -0.04 0.05 -0.02 0.13 -0.12 0.07 -0.04 0.34 0.05 48 1 0.04 -0.12 -0.04 -0.09 0.38 0.11 0.11 0.02 -0.06 49 6 -0.05 -0.03 0.18 -0.01 0.00 0.02 0.00 0.01 -0.02 50 1 -0.02 -0.09 0.19 -0.00 0.00 0.02 0.01 0.01 -0.02 51 6 0.05 0.01 -0.16 0.01 -0.00 -0.02 -0.01 -0.00 0.02 52 1 0.17 -0.35 0.06 0.02 -0.04 -0.00 -0.02 0.04 -0.00 53 6 0.02 0.02 -0.12 0.00 -0.01 -0.00 -0.00 -0.01 0.02 54 1 -0.19 0.24 0.19 -0.03 0.02 0.04 0.03 -0.04 -0.03 55 6 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 56 6 -0.00 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 57 1 -0.01 -0.02 0.04 0.00 0.01 -0.04 0.00 0.01 -0.02 58 1 0.01 -0.00 -0.03 -0.02 0.01 0.02 -0.01 0.00 0.02 59 1 0.01 -0.01 -0.02 -0.01 0.01 0.04 -0.01 0.01 0.01 60 6 -0.02 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 61 1 0.07 0.10 -0.03 0.02 0.02 0.00 -0.01 -0.01 0.01 62 1 0.01 -0.05 -0.04 -0.01 -0.04 -0.00 -0.01 -0.01 0.01 63 1 -0.00 -0.08 -0.00 0.01 -0.01 0.00 0.01 0.01 0.00 64 6 -0.00 0.02 0.02 0.00 0.01 -0.00 0.00 0.00 -0.00 65 1 -0.08 0.00 -0.08 -0.01 -0.01 -0.00 0.00 -0.00 0.01 66 1 0.04 -0.03 0.01 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 67 1 0.05 -0.02 -0.01 0.03 -0.01 0.02 0.01 -0.00 0.01 68 6 0.06 -0.01 0.00 -0.01 -0.00 0.01 0.00 0.00 0.01 69 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 70 1 0.05 -0.01 0.01 0.00 0.00 0.01 -0.00 0.00 0.01 71 6 -0.04 0.06 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 72 1 -0.03 0.07 -0.01 -0.02 -0.02 -0.00 0.01 0.01 0.00 73 6 -0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 74 1 -0.02 -0.04 0.00 0.01 -0.02 0.00 -0.00 0.01 -0.00 75 6 -0.02 -0.05 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 76 1 0.02 -0.08 0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.00 77 6 0.00 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 78 1 0.00 0.01 0.01 -0.02 -0.01 0.02 0.01 0.00 0.02 79 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 118 119 120 A A A Frequencies -- 1047.4687 1050.4346 1051.5272 Red. masses -- 1.8016 1.8018 1.5194 Frc consts -- 1.1647 1.1714 0.9899 IR Inten -- 37.8290 25.1243 15.8880 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 7 -0.00 -0.02 0.02 0.05 0.03 -0.02 0.01 0.01 -0.01 7 7 -0.03 -0.01 -0.01 -0.02 -0.02 0.05 -0.00 -0.00 0.02 8 7 -0.03 -0.03 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 9 7 0.00 -0.00 0.03 -0.01 -0.01 -0.01 0.01 0.01 0.00 10 7 0.02 -0.04 -0.01 -0.01 0.02 0.01 -0.01 0.02 0.00 11 7 -0.01 0.02 -0.00 0.01 -0.02 -0.00 0.02 0.01 0.03 12 5 0.01 0.09 -0.01 -0.00 -0.05 0.06 0.00 -0.03 0.03 13 6 -0.02 -0.03 0.03 0.07 0.01 0.06 0.03 0.01 0.01 14 6 0.04 0.02 0.01 -0.08 -0.02 -0.04 -0.03 -0.01 -0.01 15 1 0.04 0.02 -0.03 -0.05 -0.10 0.21 -0.02 -0.03 0.06 16 6 0.01 0.01 -0.00 -0.04 -0.00 -0.05 -0.01 -0.00 -0.01 17 1 -0.01 -0.00 0.00 0.26 0.20 -0.08 0.08 0.06 -0.02 18 6 -0.03 -0.00 -0.04 0.02 -0.03 -0.03 0.01 -0.01 -0.00 19 6 0.00 -0.03 0.07 0.03 -0.06 0.01 0.01 -0.01 -0.01 20 1 -0.16 -0.07 -0.18 -0.13 0.01 -0.07 -0.02 0.02 0.01 21 1 0.19 0.13 0.03 0.18 0.17 0.18 0.03 0.04 0.06 22 1 0.13 0.16 0.04 -0.10 0.04 -0.11 -0.07 -0.02 -0.05 23 6 -0.03 0.05 -0.02 0.02 0.10 0.01 0.01 0.03 0.01 24 1 0.12 -0.09 -0.09 0.14 -0.19 -0.30 0.02 -0.05 -0.09 25 1 0.05 -0.11 -0.01 -0.13 -0.05 0.26 -0.06 0.01 0.10 26 1 -0.12 0.06 0.25 -0.20 -0.04 0.20 -0.05 -0.03 0.02 27 6 0.04 -0.02 -0.06 -0.03 -0.02 -0.05 -0.02 -0.01 -0.00 28 1 -0.10 0.12 0.05 0.06 -0.04 0.08 0.05 -0.05 0.02 29 1 0.16 -0.25 0.12 0.12 -0.03 0.07 0.01 0.05 -0.00 30 1 -0.13 0.07 0.05 -0.15 0.24 -0.04 -0.03 0.08 -0.03 31 6 -0.04 -0.01 0.02 0.01 -0.01 -0.02 -0.00 0.01 0.01 32 6 0.05 0.01 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.01 33 1 0.07 0.08 0.10 -0.00 -0.04 -0.07 0.00 0.01 0.01 34 6 0.02 0.00 -0.02 -0.00 0.00 0.01 0.00 -0.00 -0.01 35 1 -0.16 -0.07 0.00 0.03 0.02 0.00 -0.02 -0.02 0.00 36 6 -0.02 0.03 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 37 6 -0.02 0.02 -0.03 -0.01 -0.00 -0.01 0.01 -0.01 0.01 38 1 -0.00 -0.04 0.07 -0.02 -0.01 0.04 0.00 0.01 -0.03 39 1 0.16 -0.00 -0.13 0.05 0.01 -0.03 -0.06 -0.00 0.05 40 1 -0.03 -0.01 0.13 0.02 0.01 0.01 0.01 0.00 -0.04 41 6 -0.04 -0.02 0.04 -0.01 0.01 0.01 0.01 0.00 -0.01 42 1 -0.03 0.06 -0.19 0.02 -0.02 -0.00 -0.00 -0.00 0.04 43 1 0.09 0.04 -0.04 -0.02 0.02 -0.05 -0.01 -0.02 0.03 44 1 0.16 -0.06 0.20 0.03 -0.03 0.03 -0.05 0.03 -0.06 45 6 0.06 -0.00 -0.01 0.02 -0.00 0.01 -0.03 0.00 -0.00 46 1 -0.10 0.18 0.04 -0.04 0.07 0.01 0.05 -0.09 -0.02 47 1 -0.02 -0.20 -0.06 -0.02 -0.03 -0.02 0.02 0.08 0.03 48 1 -0.05 -0.14 -0.00 -0.00 -0.08 -0.01 0.02 0.07 0.00 49 6 0.02 0.01 -0.07 -0.01 -0.01 0.05 -0.01 0.02 0.01 50 1 0.01 0.01 -0.07 -0.01 -0.01 0.05 -0.01 0.01 0.01 51 6 -0.02 -0.00 0.07 0.01 0.00 -0.05 0.02 -0.01 -0.04 52 1 -0.06 0.11 0.00 0.04 -0.08 -0.00 0.04 -0.06 -0.00 53 6 -0.01 -0.00 0.03 0.00 0.01 -0.02 0.01 -0.00 -0.02 54 1 0.10 -0.11 -0.12 -0.08 0.10 0.10 -0.04 0.01 0.01 55 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.04 -0.04 0.02 56 6 -0.02 0.02 -0.01 0.02 -0.01 0.01 -0.07 0.02 -0.04 57 1 -0.00 -0.02 0.07 -0.01 0.01 -0.08 0.04 -0.03 0.22 58 1 0.04 -0.02 -0.02 -0.04 0.02 -0.01 0.10 -0.07 0.08 59 1 0.03 -0.01 -0.09 -0.05 -0.00 0.12 0.14 0.04 -0.36 60 6 0.03 -0.01 -0.00 -0.04 0.01 0.01 0.10 -0.01 -0.04 61 1 -0.08 -0.09 0.01 0.10 0.13 -0.02 -0.24 -0.30 0.05 62 1 0.03 0.12 0.02 -0.03 -0.14 -0.03 0.05 0.32 0.09 63 1 -0.03 0.06 -0.00 0.02 -0.10 -0.00 -0.02 0.30 0.01 64 6 -0.01 -0.02 0.01 0.01 0.02 -0.02 -0.03 -0.02 0.08 65 1 0.05 0.02 0.01 -0.02 -0.03 0.02 -0.09 0.08 -0.19 66 1 0.06 0.03 0.03 -0.11 -0.02 -0.05 0.38 -0.01 0.16 67 1 -0.08 0.02 -0.05 0.07 -0.01 0.07 -0.08 -0.00 -0.21 68 6 0.02 0.01 -0.00 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 69 6 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 70 1 -0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.00 71 6 -0.00 0.02 -0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 72 1 0.05 0.06 -0.01 -0.04 -0.05 0.00 -0.01 -0.01 -0.00 73 6 -0.02 0.01 0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 74 1 -0.02 0.05 -0.00 0.02 -0.03 0.00 0.00 -0.02 0.00 75 6 -0.02 -0.04 0.00 0.01 0.03 -0.00 0.00 0.01 -0.00 76 1 -0.01 -0.05 -0.00 -0.01 0.05 0.00 0.01 0.00 0.00 77 6 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 78 1 0.06 0.02 0.00 -0.05 -0.02 -0.02 -0.01 -0.00 -0.01 79 16 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 121 122 123 A A A Frequencies -- 1052.8612 1055.2250 1057.3263 Red. masses -- 1.4683 1.7761 2.2511 Frc consts -- 0.9590 1.1652 1.4827 IR Inten -- 7.4560 21.7922 55.0796 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 2 16 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 6 7 -0.00 -0.00 0.00 0.02 0.03 -0.02 0.05 0.02 -0.02 7 7 -0.00 -0.00 -0.00 0.00 -0.03 0.02 0.00 -0.03 0.03 8 7 0.01 0.01 0.00 0.03 0.03 0.01 -0.07 -0.04 -0.01 9 7 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 0.02 0.05 0.04 10 7 0.00 -0.01 0.00 -0.02 0.03 0.00 0.00 -0.02 0.01 11 7 0.03 0.00 -0.01 -0.00 -0.01 0.01 0.01 -0.01 -0.01 12 5 -0.00 0.01 -0.02 0.01 -0.06 0.01 0.00 0.04 0.12 13 6 -0.01 -0.00 0.00 0.05 0.00 0.04 0.07 0.02 0.04 14 6 0.01 0.00 0.01 -0.04 -0.01 -0.03 -0.09 -0.02 -0.05 15 1 0.01 0.01 -0.01 -0.03 -0.06 0.11 -0.07 -0.08 0.10 16 6 0.00 0.00 0.00 -0.02 -0.00 -0.02 -0.03 -0.00 -0.03 17 1 -0.02 -0.01 0.01 0.11 0.12 -0.02 0.19 0.19 -0.04 18 6 -0.01 0.01 0.00 -0.04 0.03 0.01 -0.02 0.02 0.01 19 6 -0.01 0.01 0.01 -0.04 0.03 0.03 -0.03 0.03 0.01 20 1 -0.00 -0.01 -0.02 0.03 -0.06 -0.05 0.04 -0.03 -0.01 21 1 -0.00 -0.01 -0.03 -0.06 -0.09 -0.17 -0.07 -0.08 -0.11 22 1 0.04 0.02 0.03 0.19 0.07 0.14 0.11 0.02 0.09 23 6 -0.01 -0.01 -0.01 -0.04 -0.05 -0.04 -0.02 -0.03 -0.02 24 1 -0.00 0.02 0.04 -0.02 0.08 0.17 -0.01 0.05 0.11 25 1 0.03 -0.01 -0.05 0.17 -0.06 -0.25 0.11 -0.04 -0.16 26 1 0.01 0.02 0.01 0.08 0.08 0.03 0.06 0.05 0.00 27 6 0.01 0.00 -0.00 0.09 0.03 -0.00 0.07 0.02 0.00 28 1 -0.04 0.03 -0.01 -0.26 0.22 -0.12 -0.21 0.17 -0.11 29 1 0.00 -0.04 0.01 -0.01 -0.23 0.03 -0.03 -0.15 0.01 30 1 0.01 -0.04 0.02 0.05 -0.27 0.14 0.05 -0.22 0.10 31 6 0.01 -0.01 -0.02 0.04 -0.01 -0.05 -0.08 0.01 0.08 32 6 -0.01 0.00 0.01 -0.04 0.00 0.03 0.10 -0.00 -0.08 33 1 -0.02 -0.03 -0.04 -0.05 -0.10 -0.14 0.13 0.18 0.18 34 6 -0.01 0.01 0.01 -0.02 0.01 0.03 0.04 -0.02 -0.06 35 1 0.05 0.04 -0.00 0.16 0.11 -0.01 -0.35 -0.23 0.02 36 6 -0.01 0.01 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 37 6 -0.01 0.01 -0.01 -0.02 0.01 -0.02 0.02 -0.02 0.01 38 1 -0.00 -0.01 0.03 -0.01 -0.02 0.04 -0.01 0.03 -0.02 39 1 0.05 0.00 -0.04 0.09 0.00 -0.07 -0.07 0.01 0.07 40 1 -0.00 -0.00 0.04 -0.00 -0.00 0.06 0.04 0.02 -0.08 41 6 -0.01 0.00 0.01 -0.02 0.01 0.02 0.02 -0.01 -0.02 42 1 0.01 -0.00 -0.03 0.02 -0.01 -0.04 -0.02 0.01 0.03 43 1 0.01 0.02 -0.04 -0.00 0.03 -0.07 -0.00 -0.03 0.06 44 1 0.05 -0.03 0.06 0.07 -0.06 0.09 -0.08 0.06 -0.10 45 6 0.03 -0.00 0.00 0.05 -0.00 0.01 -0.07 -0.00 0.00 46 1 -0.06 0.10 0.02 -0.10 0.18 0.04 0.14 -0.24 -0.08 47 1 -0.02 -0.08 -0.03 -0.04 -0.13 -0.06 0.03 0.20 0.07 48 1 -0.02 -0.08 -0.00 -0.03 -0.14 -0.01 0.06 0.15 -0.01 49 6 0.01 -0.02 0.01 -0.02 0.01 0.03 0.01 -0.02 -0.00 50 1 0.01 -0.01 0.02 -0.01 0.01 0.03 0.00 -0.01 0.00 51 6 -0.01 0.01 0.01 0.02 -0.01 -0.05 -0.01 0.01 0.00 52 1 -0.01 0.03 0.00 0.04 -0.08 -0.01 -0.01 0.01 0.01 53 6 -0.01 0.00 0.01 0.01 -0.00 -0.02 -0.01 0.02 -0.01 54 1 -0.03 0.01 0.02 -0.05 0.05 0.07 -0.02 0.04 0.01 55 6 -0.03 0.00 -0.05 0.00 -0.01 0.02 -0.00 0.01 -0.01 56 6 -0.02 -0.09 0.01 -0.01 0.03 -0.01 0.01 -0.02 0.01 57 1 0.10 0.13 -0.24 -0.02 -0.04 0.11 0.01 0.03 -0.07 58 1 -0.11 0.01 0.38 0.05 -0.02 -0.09 -0.03 0.01 0.05 59 1 -0.01 0.15 0.03 0.03 -0.03 -0.08 -0.02 0.02 0.05 60 6 -0.01 0.01 -0.08 0.02 -0.00 0.02 -0.02 0.01 -0.01 61 1 -0.01 -0.09 0.12 -0.04 -0.02 -0.03 0.05 0.05 0.01 62 1 -0.14 -0.19 0.12 0.05 0.11 -0.02 -0.04 -0.10 0.01 63 1 0.20 0.29 0.03 -0.06 -0.03 -0.01 0.05 0.00 0.01 64 6 0.02 0.09 0.07 -0.01 -0.03 -0.00 0.01 0.03 0.00 65 1 -0.35 -0.05 -0.23 0.07 0.03 0.01 -0.07 -0.02 -0.03 66 1 0.17 -0.19 0.03 0.04 0.04 0.03 -0.02 -0.04 -0.02 67 1 0.37 -0.11 0.08 -0.11 0.03 -0.07 0.10 -0.02 0.05 68 6 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.02 69 6 -0.00 0.00 -0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 70 1 -0.03 0.01 -0.00 -0.05 0.04 -0.01 0.01 -0.01 -0.02 71 6 0.01 -0.02 0.00 0.01 -0.05 0.00 0.00 0.01 0.00 72 1 -0.01 -0.03 0.00 -0.09 -0.11 0.01 0.03 0.03 -0.01 73 6 0.01 0.00 -0.00 0.04 -0.00 -0.00 -0.01 0.00 -0.00 74 1 0.01 0.01 -0.00 0.04 -0.04 -0.00 -0.01 0.02 0.00 75 6 0.00 0.02 -0.00 0.02 0.06 -0.00 -0.01 -0.02 0.00 76 1 -0.02 0.03 -0.00 -0.05 0.10 0.00 0.01 -0.03 0.01 77 6 -0.00 -0.01 -0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 78 1 -0.02 -0.01 0.00 -0.10 -0.05 -0.01 0.03 0.02 -0.04 79 16 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 124 125 126 A A A Frequencies -- 1061.8704 1107.7982 1130.8108 Red. masses -- 2.2102 1.6491 1.4618 Frc consts -- 1.4684 1.1924 1.1013 IR Inten -- 10.7760 0.9841 0.9918 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 16 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.02 0.02 -0.02 0.00 0.00 0.00 -0.02 0.01 -0.04 7 7 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.01 0.00 -0.01 8 7 0.03 0.03 0.01 0.00 0.00 -0.00 0.02 -0.01 -0.03 9 7 0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.01 10 7 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 11 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 12 5 -0.09 -0.05 0.01 -0.00 -0.05 0.00 0.00 -0.01 -0.00 13 6 0.05 0.02 0.01 0.01 0.00 -0.00 -0.10 -0.02 -0.06 14 6 -0.04 -0.01 -0.02 -0.01 -0.00 -0.00 0.02 -0.02 0.06 15 1 -0.03 -0.05 0.09 -0.01 -0.01 0.01 0.10 -0.20 0.58 16 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.05 0.03 -0.00 17 1 0.10 0.08 -0.02 0.04 0.02 -0.00 0.36 0.24 -0.03 18 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.02 0.02 -0.00 19 6 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 20 1 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.03 21 1 -0.02 -0.02 -0.03 -0.00 -0.00 0.00 0.01 0.00 -0.02 22 1 0.03 0.01 0.02 -0.00 -0.00 -0.00 0.01 0.02 -0.00 23 6 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 24 1 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.02 0.02 0.03 25 1 0.02 -0.01 -0.04 -0.00 0.00 0.00 0.01 0.01 -0.03 26 1 0.01 0.01 -0.01 0.00 -0.00 -0.01 0.02 0.01 -0.01 27 6 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 28 1 -0.05 0.04 -0.03 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 29 1 -0.01 -0.03 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 30 1 0.02 -0.06 0.02 0.00 -0.00 -0.00 0.01 0.00 -0.01 31 6 0.05 0.01 -0.03 0.00 0.00 0.00 0.07 -0.01 -0.06 32 6 -0.05 -0.01 0.03 -0.01 -0.00 0.01 -0.01 0.03 0.05 33 1 -0.07 -0.09 -0.10 -0.02 -0.02 -0.02 0.02 0.27 0.42 34 6 -0.02 -0.00 0.01 0.00 0.00 0.00 -0.05 -0.02 0.01 35 1 0.16 0.09 -0.02 0.08 0.04 -0.01 -0.31 -0.14 0.06 36 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 37 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 38 1 0.00 -0.01 0.00 0.00 0.00 -0.00 0.02 0.00 -0.03 39 1 0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 40 1 -0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 41 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 42 1 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.02 0.03 43 1 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 -0.01 44 1 0.02 -0.01 0.02 0.00 0.00 -0.00 -0.01 -0.01 -0.02 45 6 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 46 1 -0.04 0.06 0.03 -0.00 0.00 0.01 -0.00 0.02 -0.02 47 1 -0.00 -0.05 -0.02 0.00 -0.01 -0.00 -0.01 -0.00 -0.01 48 1 -0.02 -0.02 0.01 -0.00 0.01 0.00 -0.00 -0.02 -0.00 49 6 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 50 1 0.01 -0.00 0.00 -0.01 0.02 0.00 0.02 -0.04 0.00 51 6 -0.00 0.00 -0.00 0.01 -0.01 -0.02 -0.00 -0.00 0.00 52 1 0.01 -0.01 0.01 0.03 -0.06 0.02 -0.00 -0.00 0.01 53 6 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 54 1 -0.01 0.01 0.01 -0.06 0.06 0.09 0.03 -0.03 -0.04 55 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 56 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 57 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 58 1 -0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 59 1 0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 60 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 61 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 62 1 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 63 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 64 6 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 65 1 -0.02 -0.00 -0.02 -0.00 0.00 -0.01 0.00 -0.00 0.01 66 1 0.01 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 67 1 0.02 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 68 6 -0.00 -0.01 -0.00 -0.01 0.07 -0.00 -0.00 0.00 -0.00 69 6 0.05 -0.06 0.00 -0.10 -0.05 0.01 -0.00 -0.00 -0.00 70 1 0.33 -0.20 0.03 -0.43 0.11 -0.01 -0.01 0.00 0.01 71 6 -0.02 0.17 -0.01 0.06 -0.05 -0.00 0.00 -0.00 0.00 72 1 0.30 0.38 -0.04 0.32 0.10 -0.01 0.01 0.00 -0.00 73 6 -0.13 -0.02 0.01 -0.01 0.09 -0.00 -0.00 0.00 0.00 74 1 -0.14 -0.07 0.01 -0.02 0.55 -0.02 -0.00 0.01 0.00 75 6 -0.00 -0.15 0.01 -0.06 -0.07 0.01 -0.00 -0.00 -0.00 76 1 0.36 -0.35 -0.01 -0.29 0.04 -0.00 -0.00 0.00 -0.00 77 6 0.04 0.07 -0.01 0.11 -0.04 -0.00 0.00 0.00 0.00 78 1 0.26 0.21 0.01 0.43 0.14 0.01 0.01 0.01 0.00 79 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 127 128 129 A A A Frequencies -- 1135.7046 1141.8936 1149.3349 Red. masses -- 1.3372 1.5162 1.5568 Frc consts -- 1.0162 1.1648 1.2116 IR Inten -- 24.3213 15.0245 237.5710 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 7 0.01 0.00 0.01 0.01 0.01 0.01 -0.02 -0.01 -0.00 7 7 -0.00 -0.00 0.00 0.01 -0.00 0.02 -0.01 -0.00 -0.01 8 7 0.00 -0.00 -0.01 0.03 -0.00 -0.02 -0.01 -0.01 -0.00 9 7 -0.00 -0.00 0.00 0.00 -0.02 -0.03 -0.01 0.01 0.02 10 7 -0.01 0.01 0.02 0.02 -0.05 0.04 0.03 -0.08 0.06 11 7 -0.01 0.00 0.02 0.03 -0.03 -0.04 0.06 -0.06 -0.07 12 5 0.00 -0.02 0.01 -0.01 0.01 -0.01 -0.01 0.05 -0.02 13 6 0.01 0.01 0.00 0.06 0.01 0.04 -0.05 -0.01 -0.03 14 6 -0.01 -0.00 -0.01 -0.01 0.01 -0.04 0.02 -0.00 0.03 15 1 -0.02 0.02 -0.07 -0.05 0.12 -0.34 0.05 -0.09 0.26 16 6 -0.01 -0.00 -0.00 -0.04 -0.02 -0.00 0.03 0.02 -0.00 17 1 0.01 0.00 -0.00 -0.29 -0.19 0.02 0.19 0.13 -0.02 18 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.01 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 0.00 0.00 0.01 0.02 0.00 0.02 -0.02 -0.01 -0.02 21 1 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 -0.01 22 1 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 23 6 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 24 1 0.00 -0.00 -0.00 0.02 -0.02 -0.02 -0.02 0.02 0.03 25 1 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 0.01 -0.02 26 1 -0.00 -0.00 -0.00 -0.02 -0.00 0.02 0.01 0.01 -0.01 27 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.01 28 1 -0.00 0.00 -0.00 0.00 0.02 0.02 0.01 -0.02 -0.01 29 1 -0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.00 0.02 -0.01 30 1 0.00 -0.00 0.00 -0.02 0.00 0.01 0.01 0.01 -0.01 31 6 0.01 0.00 -0.00 0.07 -0.01 -0.07 -0.04 0.01 0.04 32 6 -0.00 0.00 0.00 -0.01 0.03 0.05 0.00 -0.01 -0.03 33 1 -0.00 0.01 0.02 0.02 0.27 0.43 -0.01 -0.13 -0.20 34 6 -0.00 -0.00 0.00 -0.06 -0.02 0.01 0.03 0.01 -0.01 35 1 0.01 0.00 -0.00 -0.35 -0.16 0.07 0.24 0.11 -0.05 36 6 -0.00 0.00 0.00 -0.02 -0.01 -0.00 0.01 0.01 0.00 37 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 38 1 0.00 0.00 -0.00 0.03 -0.00 -0.04 -0.01 0.00 0.02 39 1 -0.00 -0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 40 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 41 6 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 42 1 -0.00 -0.00 0.00 0.02 -0.03 0.04 -0.02 0.02 -0.02 43 1 -0.00 -0.00 0.00 -0.03 -0.00 -0.02 0.02 -0.00 0.01 44 1 -0.00 0.00 -0.00 -0.02 -0.02 -0.02 0.01 0.01 0.01 45 6 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 46 1 -0.00 0.00 0.00 -0.00 0.03 -0.02 -0.00 -0.02 0.02 47 1 0.00 -0.00 0.00 -0.02 -0.00 -0.01 0.02 -0.00 0.01 48 1 -0.00 0.00 0.00 -0.00 -0.03 -0.01 -0.00 0.02 0.01 49 6 -0.02 -0.02 0.11 -0.01 0.02 0.00 -0.02 0.02 0.01 50 1 -0.01 -0.05 0.12 -0.17 0.30 0.05 -0.28 0.47 0.08 51 6 -0.02 0.06 -0.05 0.01 0.00 -0.04 0.01 0.01 -0.05 52 1 -0.17 0.56 -0.38 -0.04 0.15 -0.14 -0.10 0.34 -0.27 53 6 0.04 -0.05 -0.04 -0.01 -0.00 0.02 -0.00 -0.01 0.04 54 1 0.34 -0.34 -0.47 -0.15 0.14 0.23 -0.18 0.15 0.29 55 6 0.02 -0.01 -0.02 -0.00 0.01 -0.00 -0.00 0.01 -0.01 56 6 -0.00 0.00 0.01 -0.01 0.01 -0.00 -0.01 0.02 0.00 57 1 -0.01 -0.02 0.04 -0.01 -0.03 0.07 -0.02 -0.05 0.13 58 1 0.01 -0.01 0.00 0.01 -0.00 -0.02 0.03 -0.01 -0.04 59 1 0.00 -0.01 0.00 0.01 -0.01 -0.03 0.02 -0.02 -0.04 60 6 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.02 61 1 0.01 0.01 0.01 0.02 0.03 -0.02 0.04 0.06 -0.04 62 1 0.00 -0.01 -0.01 0.01 0.01 -0.02 0.02 -0.00 -0.03 63 1 0.00 -0.02 -0.00 -0.01 -0.03 -0.00 -0.02 -0.06 -0.00 64 6 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 0.02 65 1 -0.01 -0.01 0.01 -0.02 0.01 -0.04 -0.05 0.02 -0.07 66 1 0.01 -0.01 -0.00 0.03 -0.00 0.01 0.05 -0.01 0.02 67 1 0.01 -0.01 -0.00 -0.00 -0.00 -0.02 0.01 -0.01 -0.04 68 6 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 69 6 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 70 1 -0.04 0.02 -0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 71 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 72 1 0.02 0.01 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 73 6 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 74 1 -0.00 0.04 -0.00 -0.00 0.01 -0.00 0.00 -0.02 0.00 75 6 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 76 1 -0.02 0.00 0.00 0.01 -0.00 -0.00 0.03 -0.01 -0.00 77 6 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 78 1 0.03 0.01 -0.00 0.01 0.01 0.00 -0.04 -0.02 0.00 79 16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 1172.4773 1173.2613 1175.5695 Red. masses -- 1.0850 1.8334 1.9805 Frc consts -- 0.8788 1.4870 1.6126 IR Inten -- 1.5648 78.8856 83.0662 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 5 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 0.01 -0.00 0.01 -0.05 0.01 -0.09 0.02 -0.01 0.04 7 7 -0.02 -0.01 -0.00 0.15 0.08 0.03 -0.09 -0.04 -0.02 8 7 0.00 -0.00 -0.01 -0.02 0.02 0.05 -0.03 0.04 0.09 9 7 -0.01 -0.00 0.00 0.08 0.02 -0.03 0.16 0.03 -0.07 10 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 11 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 12 5 -0.00 -0.00 -0.00 0.00 -0.02 0.02 -0.00 -0.02 -0.07 13 6 0.00 0.00 -0.00 -0.01 -0.02 0.04 -0.01 0.01 -0.03 14 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 15 1 -0.01 0.02 -0.05 0.06 -0.15 0.44 -0.01 0.07 -0.20 16 6 0.01 0.00 0.00 -0.05 -0.00 -0.04 0.03 0.01 0.02 17 1 0.06 0.04 0.00 -0.48 -0.30 -0.01 0.28 0.17 0.01 18 6 -0.00 -0.00 -0.00 0.04 0.02 0.01 -0.02 -0.00 -0.01 19 6 0.00 0.00 -0.00 -0.03 -0.03 0.02 0.02 0.02 -0.01 20 1 0.01 0.01 0.01 -0.11 -0.07 -0.13 0.05 0.04 0.07 21 1 -0.01 -0.00 0.01 0.07 0.03 -0.05 -0.03 -0.01 0.03 22 1 -0.01 -0.01 -0.00 0.04 0.08 0.01 -0.02 -0.04 -0.01 23 6 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.02 0.01 0.01 24 1 -0.00 -0.01 -0.01 0.01 0.05 0.13 -0.01 -0.02 -0.07 25 1 -0.01 0.00 0.01 0.06 -0.02 -0.10 -0.03 0.02 0.05 26 1 -0.00 -0.01 -0.01 0.04 0.07 0.06 -0.02 -0.04 -0.03 27 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.02 0.01 0.01 28 1 -0.01 0.01 -0.01 0.11 -0.06 0.09 -0.05 0.03 -0.05 29 1 -0.01 -0.00 -0.00 0.06 0.04 0.03 -0.03 -0.02 -0.02 30 1 0.00 -0.01 0.00 -0.04 0.10 -0.04 0.03 -0.05 0.02 31 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.03 -0.04 32 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 33 1 0.00 0.02 0.03 -0.02 -0.15 -0.24 -0.05 -0.25 -0.38 34 6 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.04 0.01 0.05 35 1 0.03 0.01 -0.01 -0.26 -0.10 0.07 -0.55 -0.22 0.15 36 6 -0.00 -0.00 0.00 0.03 0.01 -0.01 0.05 0.01 -0.02 37 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.04 -0.03 -0.01 38 1 0.01 0.00 -0.01 -0.06 -0.01 0.09 -0.11 -0.01 0.15 39 1 -0.00 -0.00 0.00 0.04 0.04 -0.01 0.06 0.06 -0.03 40 1 -0.00 -0.00 -0.00 0.05 0.01 0.02 0.08 0.02 0.04 41 6 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.04 -0.01 0.02 42 1 0.00 -0.00 0.01 -0.01 0.02 -0.08 -0.00 0.03 -0.14 43 1 -0.00 -0.00 0.00 0.03 0.02 -0.03 0.06 0.04 -0.07 44 1 -0.00 0.00 -0.01 0.04 -0.01 0.05 0.07 -0.03 0.10 45 6 0.00 0.00 -0.00 -0.02 -0.00 0.01 -0.03 -0.00 0.02 46 1 -0.00 0.01 0.01 0.04 -0.06 -0.05 0.08 -0.11 -0.09 47 1 0.00 -0.01 -0.00 -0.00 0.06 0.02 -0.01 0.12 0.03 48 1 -0.00 -0.00 0.00 0.04 0.01 -0.02 0.08 0.01 -0.04 49 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 50 1 0.00 -0.01 -0.00 -0.01 0.01 0.01 -0.02 0.04 0.01 51 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 52 1 0.00 -0.01 0.01 -0.01 0.04 -0.03 -0.01 0.02 -0.02 53 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 54 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.01 0.03 55 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 56 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 57 1 0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.01 0.02 58 1 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 59 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 60 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 61 1 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.01 -0.01 62 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 63 1 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 64 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 65 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.01 66 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 67 1 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.01 68 6 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 69 6 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 70 1 0.16 -0.09 0.01 0.01 -0.01 -0.00 -0.01 0.00 0.01 71 6 -0.03 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 72 1 -0.43 -0.26 0.02 -0.07 -0.05 0.00 0.01 0.00 0.00 73 6 -0.00 0.06 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 74 1 -0.03 0.68 -0.03 -0.01 0.15 -0.01 -0.00 0.01 -0.00 75 6 0.03 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 76 1 0.42 -0.22 0.00 0.08 -0.04 -0.00 0.00 0.00 0.00 77 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 78 1 -0.11 -0.07 0.00 -0.01 -0.01 -0.00 0.02 0.01 0.01 79 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 133 134 135 A A A Frequencies -- 1205.4788 1212.2077 1214.7308 Red. masses -- 2.3653 1.7621 2.3897 Frc consts -- 2.0251 1.5256 2.0775 IR Inten -- 51.3452 154.6792 168.9582 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 -0.01 -0.02 0.02 0.00 0.02 -0.04 0.01 -0.04 0.11 7 7 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 8 7 -0.01 -0.02 -0.01 0.00 0.01 0.01 0.01 0.04 0.05 9 7 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 10 7 0.01 -0.00 0.00 -0.02 0.05 -0.03 -0.00 -0.01 0.01 11 7 0.00 -0.01 -0.00 0.01 -0.00 -0.02 -0.00 0.00 0.01 12 5 -0.17 -0.01 0.01 0.05 -0.01 0.01 0.06 0.01 -0.06 13 6 0.05 0.02 0.00 -0.03 -0.01 -0.00 0.03 0.00 0.02 14 6 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.03 -0.01 -0.02 15 1 -0.02 -0.00 -0.02 0.02 -0.00 0.04 -0.04 0.02 -0.10 16 6 -0.02 -0.00 -0.02 0.02 -0.00 0.02 -0.03 0.01 -0.06 17 1 0.08 0.06 -0.03 -0.07 -0.06 0.03 0.14 0.13 -0.08 18 6 0.02 0.03 -0.02 -0.03 -0.05 0.03 0.09 0.14 -0.10 19 6 -0.01 -0.01 0.01 0.01 0.02 -0.02 -0.03 -0.06 0.05 20 1 -0.04 -0.02 -0.04 0.06 0.03 0.07 -0.18 -0.08 -0.18 21 1 0.04 0.02 -0.02 -0.06 -0.03 0.03 0.17 0.09 -0.07 22 1 0.01 0.04 -0.00 -0.02 -0.06 0.01 0.05 0.19 -0.04 23 6 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.03 -0.06 0.03 24 1 -0.03 0.03 0.05 0.04 -0.04 -0.07 -0.13 0.13 0.20 25 1 0.00 0.03 -0.02 -0.01 -0.04 0.04 0.01 0.13 -0.12 26 1 0.03 0.01 -0.02 -0.05 -0.03 0.02 0.14 0.07 -0.07 27 6 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.04 -0.05 0.04 28 1 0.03 -0.04 -0.00 -0.05 0.06 -0.00 0.15 -0.18 0.02 29 1 -0.00 0.04 -0.01 -0.01 -0.06 0.00 0.03 0.16 -0.01 30 1 0.03 0.01 -0.02 -0.03 -0.03 0.04 0.10 0.08 -0.12 31 6 0.04 0.01 -0.01 -0.02 -0.00 0.01 -0.03 -0.00 0.02 32 6 -0.02 -0.00 0.01 0.01 0.00 -0.01 0.02 0.00 -0.01 33 1 -0.02 0.01 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.05 34 6 -0.01 0.00 0.02 0.01 -0.00 -0.01 0.02 -0.01 -0.04 35 1 0.06 0.04 0.00 -0.03 -0.02 -0.01 -0.13 -0.08 -0.01 36 6 0.02 0.02 0.01 -0.02 -0.01 -0.01 -0.07 -0.06 -0.04 37 6 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.03 0.03 0.02 38 1 -0.03 -0.00 0.04 0.02 0.00 -0.03 0.09 0.00 -0.10 39 1 0.02 0.03 -0.01 -0.02 -0.02 0.00 -0.06 -0.09 0.01 40 1 0.03 0.01 0.01 -0.02 -0.01 -0.01 -0.10 -0.03 -0.03 41 6 -0.01 -0.01 -0.00 0.01 0.01 0.00 0.03 0.03 0.01 42 1 -0.02 0.03 -0.04 0.01 -0.02 0.03 0.07 -0.07 0.11 43 1 0.03 0.00 0.01 -0.02 -0.00 -0.00 -0.09 -0.01 -0.02 44 1 0.01 0.02 0.01 -0.01 -0.01 -0.01 -0.04 -0.08 -0.04 45 6 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.03 0.02 0.02 46 1 0.02 -0.04 0.00 -0.01 0.03 0.00 -0.05 0.13 -0.00 47 1 0.02 0.01 0.02 -0.01 -0.01 -0.01 -0.07 -0.03 -0.06 48 1 0.01 0.03 -0.00 -0.01 -0.02 0.00 -0.04 -0.08 0.01 49 6 0.01 -0.00 -0.01 -0.00 0.01 -0.02 -0.00 -0.00 0.01 50 1 0.01 -0.00 -0.01 0.03 -0.03 -0.03 -0.01 0.01 0.01 51 6 -0.00 0.00 0.01 -0.01 -0.01 0.03 0.00 0.00 -0.01 52 1 -0.00 0.00 0.01 -0.02 0.02 0.02 0.01 -0.01 -0.01 53 6 -0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.00 -0.01 54 1 -0.00 0.00 -0.00 0.01 -0.05 0.04 -0.00 0.01 -0.00 55 6 -0.00 0.00 0.01 0.08 -0.10 -0.06 -0.02 0.03 0.01 56 6 -0.00 -0.00 -0.00 -0.04 0.05 0.02 0.01 -0.01 -0.00 57 1 0.00 0.00 -0.01 -0.04 -0.06 0.23 0.01 0.01 -0.06 58 1 -0.00 0.00 0.00 0.12 -0.06 -0.05 -0.03 0.02 0.01 59 1 0.00 0.01 -0.00 0.03 -0.11 -0.09 -0.01 0.03 0.03 60 6 -0.00 -0.00 -0.00 -0.04 0.03 0.03 0.01 -0.01 -0.01 61 1 0.00 -0.00 0.00 0.11 0.16 -0.02 -0.03 -0.04 0.00 62 1 -0.01 -0.00 0.00 0.03 -0.09 -0.09 -0.00 0.03 0.02 63 1 0.00 0.01 0.00 0.07 -0.12 0.00 -0.02 0.03 -0.00 64 6 -0.00 0.00 -0.00 -0.03 0.04 0.03 0.01 -0.01 -0.01 65 1 -0.00 -0.00 -0.00 -0.16 0.00 -0.12 0.04 0.00 0.03 66 1 -0.00 0.00 -0.00 0.07 -0.12 0.00 -0.01 0.03 0.00 67 1 -0.00 0.00 0.00 0.10 -0.04 -0.07 -0.03 0.01 0.02 68 6 0.23 -0.01 -0.01 -0.09 0.01 0.00 -0.10 0.01 0.01 69 6 0.06 -0.01 -0.00 0.03 -0.03 0.00 0.01 -0.02 -0.00 70 1 0.12 -0.03 0.00 0.43 -0.24 0.01 0.30 -0.17 0.02 71 6 -0.09 0.03 0.00 -0.01 -0.03 0.00 0.01 -0.03 0.00 72 1 -0.56 -0.26 0.02 -0.20 -0.15 0.01 -0.07 -0.08 0.00 73 6 0.02 -0.01 -0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 74 1 0.01 -0.02 0.00 -0.02 -0.02 0.00 -0.02 -0.01 0.00 75 6 -0.10 -0.02 0.00 -0.01 0.03 -0.00 0.01 0.02 -0.00 76 1 -0.59 0.22 0.00 -0.25 0.16 -0.00 -0.11 0.09 -0.00 77 6 0.07 0.04 -0.00 0.03 0.02 -0.00 0.01 0.01 -0.00 78 1 0.15 0.08 -0.00 0.39 0.25 -0.00 0.27 0.18 0.01 79 16 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 136 137 138 A A A Frequencies -- 1215.8720 1224.7251 1239.3342 Red. masses -- 2.0084 2.6763 2.8954 Frc consts -- 1.7493 2.3652 2.6202 IR Inten -- 121.6223 229.6665 36.3396 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 16 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.00 0.01 -0.03 0.02 -0.01 0.06 -0.01 -0.04 0.10 7 7 0.00 0.00 0.00 -0.01 -0.01 0.00 0.04 0.01 0.05 8 7 -0.01 -0.03 -0.05 0.00 -0.07 -0.11 0.01 0.00 -0.00 9 7 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 10 7 0.02 -0.05 0.03 -0.01 0.03 -0.02 -0.00 0.00 -0.00 11 7 -0.01 0.00 0.03 -0.00 0.01 -0.00 -0.00 0.00 -0.00 12 5 0.06 0.03 0.02 0.07 0.03 0.01 0.01 0.01 -0.04 13 6 -0.03 -0.01 -0.01 0.02 -0.01 0.03 -0.01 0.06 -0.11 14 6 0.01 0.01 0.00 -0.02 -0.00 -0.02 -0.01 -0.02 0.03 15 1 0.02 -0.01 0.04 -0.04 0.04 -0.13 -0.05 0.06 -0.20 16 6 0.01 -0.00 0.02 -0.02 0.00 -0.03 -0.06 -0.01 -0.06 17 1 -0.06 -0.05 0.02 0.06 0.06 -0.04 0.20 0.17 -0.08 18 6 -0.02 -0.04 0.04 0.03 0.10 -0.07 0.25 -0.13 0.12 19 6 0.01 0.02 -0.01 -0.01 -0.04 0.03 -0.09 0.05 -0.01 20 1 0.05 0.02 0.05 -0.11 -0.04 -0.10 0.10 -0.17 -0.14 21 1 -0.05 -0.03 0.01 0.12 0.07 -0.02 -0.19 -0.20 -0.31 22 1 -0.02 -0.06 0.01 0.02 0.12 -0.03 0.05 -0.11 0.13 23 6 0.01 0.02 -0.01 -0.01 -0.04 0.02 -0.09 0.05 -0.05 24 1 0.05 -0.04 -0.06 -0.10 0.08 0.11 0.25 -0.07 0.13 25 1 0.00 -0.05 0.03 -0.01 0.10 -0.06 0.14 -0.26 -0.08 26 1 -0.04 -0.01 0.03 0.09 0.03 -0.07 -0.09 0.18 0.35 27 6 0.01 0.01 -0.01 -0.02 -0.03 0.03 -0.05 0.03 -0.04 28 1 -0.05 0.06 0.00 0.09 -0.12 0.01 -0.09 0.10 0.02 29 1 -0.00 -0.05 0.00 0.02 0.09 -0.00 -0.01 0.12 -0.03 30 1 -0.04 -0.02 0.03 0.08 0.03 -0.07 -0.13 0.21 -0.04 31 6 0.00 -0.00 -0.01 0.03 -0.02 -0.05 0.00 -0.01 -0.01 32 6 -0.01 0.00 0.01 -0.03 0.00 0.03 -0.00 0.00 0.01 33 1 -0.01 0.01 0.03 -0.02 0.11 0.20 -0.01 0.00 0.01 34 6 -0.01 0.01 0.03 -0.03 0.02 0.06 0.00 0.00 0.00 35 1 0.07 0.05 0.02 0.18 0.13 0.03 -0.01 -0.00 0.00 36 6 0.06 0.05 0.03 0.14 0.13 0.09 -0.01 0.03 0.02 37 6 -0.02 -0.02 -0.01 -0.05 -0.05 -0.04 0.00 -0.01 -0.00 38 1 -0.07 -0.00 0.09 -0.16 -0.01 0.20 -0.02 0.02 -0.00 39 1 0.05 0.07 -0.01 0.13 0.18 -0.03 0.02 0.03 0.00 40 1 0.08 0.02 0.03 0.21 0.06 0.06 0.03 0.01 -0.03 41 6 -0.02 -0.02 -0.01 -0.05 -0.06 -0.02 0.00 -0.01 -0.01 42 1 -0.04 0.05 -0.09 -0.13 0.15 -0.20 -0.03 0.03 -0.00 43 1 0.07 0.01 0.01 0.17 0.02 0.05 0.02 -0.01 0.03 44 1 0.03 0.05 0.04 0.06 0.17 0.07 -0.00 0.04 -0.00 45 6 -0.03 -0.01 -0.01 -0.06 -0.04 -0.04 -0.00 -0.01 -0.01 46 1 0.04 -0.09 -0.00 0.09 -0.24 0.02 0.01 -0.03 0.00 47 1 0.05 0.03 0.04 0.15 0.04 0.11 0.02 -0.02 0.01 48 1 0.04 0.06 -0.01 0.08 0.15 -0.02 0.00 -0.00 -0.00 49 6 -0.00 -0.01 0.04 -0.00 0.01 -0.02 -0.00 0.00 -0.01 50 1 -0.05 0.05 0.05 0.03 -0.04 -0.03 0.01 -0.01 -0.01 51 6 0.01 0.00 -0.04 -0.00 -0.00 0.02 -0.00 -0.00 0.00 52 1 0.01 0.01 -0.05 0.01 -0.05 0.06 0.01 -0.02 0.02 53 6 0.00 0.03 -0.05 -0.00 -0.01 0.02 -0.00 -0.00 0.01 54 1 -0.02 0.06 -0.03 0.02 -0.03 0.00 0.00 -0.01 0.00 55 6 -0.09 0.11 0.06 0.05 -0.07 -0.03 0.01 -0.01 -0.00 56 6 0.04 -0.05 -0.02 -0.02 0.03 0.01 -0.00 0.01 0.00 57 1 0.04 0.07 -0.24 -0.02 -0.03 0.12 -0.00 -0.00 0.02 58 1 -0.14 0.06 0.05 0.08 -0.04 -0.03 0.01 -0.01 -0.01 59 1 -0.03 0.12 0.10 0.02 -0.07 -0.06 0.00 -0.01 -0.01 60 6 0.04 -0.04 -0.03 -0.02 0.02 0.01 -0.00 0.00 0.00 61 1 -0.13 -0.17 0.02 0.07 0.09 -0.00 0.01 0.02 0.00 62 1 -0.03 0.10 0.10 0.01 -0.06 -0.05 0.00 -0.01 -0.01 63 1 -0.08 0.13 -0.01 0.06 -0.06 0.00 0.01 -0.01 0.00 64 6 0.03 -0.04 -0.03 -0.02 0.03 0.01 -0.00 0.00 0.00 65 1 0.18 0.00 0.13 -0.10 -0.01 -0.06 -0.02 -0.00 -0.01 66 1 -0.07 0.13 0.00 0.02 -0.08 -0.01 0.00 -0.01 -0.00 67 1 -0.11 0.04 0.08 0.06 -0.02 -0.04 0.01 -0.00 -0.01 68 6 -0.10 0.01 0.00 -0.06 0.01 0.00 -0.01 0.00 0.00 69 6 0.02 -0.03 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 70 1 0.39 -0.22 0.01 0.04 -0.03 -0.00 -0.00 0.00 0.00 71 6 0.00 -0.03 0.00 0.02 -0.01 0.00 0.00 -0.00 -0.00 72 1 -0.14 -0.12 0.01 0.09 0.04 -0.00 0.01 0.01 -0.00 73 6 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 74 1 -0.02 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 75 6 0.00 0.03 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 76 1 -0.20 0.13 -0.00 0.09 -0.03 -0.00 0.02 -0.01 0.00 77 6 0.02 0.02 -0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 78 1 0.36 0.23 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 79 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 139 140 141 A A A Frequencies -- 1244.9025 1250.2608 1252.8299 Red. masses -- 2.8932 2.8238 2.9576 Frc consts -- 2.6418 2.6007 2.7351 IR Inten -- 20.3792 2.0100 16.6883 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 16 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 7 7 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 8 7 0.02 0.06 0.07 -0.00 0.00 0.00 0.03 0.04 0.06 9 7 -0.03 -0.00 0.05 0.01 -0.00 0.00 -0.04 0.03 0.02 10 7 -0.00 0.01 -0.00 0.02 -0.06 0.03 0.00 -0.01 0.01 11 7 0.01 -0.00 -0.02 -0.04 -0.00 0.13 -0.01 -0.00 0.02 12 5 -0.01 -0.02 -0.02 -0.00 0.01 -0.01 -0.01 -0.01 -0.02 13 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 14 6 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.01 0.03 0.01 -0.00 0.02 0.01 -0.00 0.01 16 6 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 -0.02 0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 18 6 -0.02 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.01 0.02 19 6 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 20 1 0.00 0.01 0.02 0.01 0.00 0.01 -0.01 0.01 0.00 21 1 0.01 0.02 0.04 -0.00 0.00 0.01 -0.00 -0.01 0.01 22 1 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.01 -0.02 23 6 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 24 1 -0.02 0.00 -0.02 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 25 1 -0.02 0.02 0.02 -0.01 0.00 0.01 0.01 -0.01 -0.01 26 1 0.00 -0.02 -0.02 -0.00 -0.01 -0.00 0.01 -0.00 -0.01 27 6 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 28 1 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.02 29 1 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.02 -0.02 0.01 30 1 0.01 -0.02 0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 31 6 -0.02 -0.07 -0.09 -0.00 -0.00 0.00 -0.02 -0.05 -0.06 32 6 0.02 0.02 0.02 -0.00 0.00 0.00 0.02 0.02 0.02 33 1 0.01 -0.11 -0.19 -0.01 -0.02 -0.03 0.02 -0.08 -0.12 34 6 0.05 -0.01 -0.06 0.00 0.00 -0.00 0.04 -0.01 -0.05 35 1 -0.22 -0.13 -0.01 -0.02 -0.01 0.00 -0.17 -0.11 -0.01 36 6 -0.19 0.23 0.11 -0.04 0.06 -0.04 0.04 -0.17 0.29 37 6 0.06 -0.08 -0.01 0.02 -0.02 0.01 -0.02 0.07 -0.08 38 1 -0.07 0.15 -0.16 -0.04 0.06 -0.03 0.19 -0.20 0.01 39 1 0.01 0.16 0.09 -0.06 0.03 0.07 0.29 -0.08 -0.29 40 1 0.22 0.07 -0.32 0.01 0.00 -0.08 0.05 0.03 0.18 41 6 0.07 -0.09 -0.05 0.01 -0.02 0.01 -0.01 0.04 -0.07 42 1 -0.18 0.17 0.16 -0.01 0.00 0.04 -0.07 0.09 -0.06 43 1 0.07 -0.15 0.35 0.03 -0.02 0.08 -0.16 0.01 -0.15 44 1 -0.07 0.28 -0.12 0.02 0.02 0.02 -0.17 0.07 -0.22 45 6 0.04 -0.05 -0.04 0.01 -0.01 0.02 -0.01 0.05 -0.11 46 1 0.06 -0.13 0.03 0.01 0.00 -0.05 -0.03 -0.04 0.27 47 1 0.06 -0.26 -0.01 -0.03 -0.01 -0.02 0.19 -0.18 0.09 48 1 -0.02 -0.15 -0.03 0.03 -0.09 -0.03 -0.20 0.30 0.14 49 6 0.00 -0.01 0.01 -0.01 0.05 -0.05 -0.00 0.01 -0.01 50 1 0.02 -0.04 0.01 -0.19 0.34 -0.01 -0.04 0.07 -0.00 51 6 -0.00 0.00 0.01 0.02 -0.01 -0.06 0.00 -0.00 -0.01 52 1 -0.01 0.03 -0.01 0.06 -0.10 -0.00 0.01 -0.01 -0.01 53 6 0.00 -0.00 0.01 0.01 0.03 -0.06 0.00 0.00 -0.01 54 1 -0.02 0.01 0.03 0.05 -0.01 -0.14 0.00 0.00 -0.02 55 6 -0.02 0.03 -0.03 0.05 -0.16 0.24 0.00 -0.03 0.05 56 6 0.00 -0.01 0.01 -0.01 0.03 -0.07 0.00 0.01 -0.01 57 1 -0.00 0.00 -0.01 0.02 0.03 -0.05 0.00 0.01 -0.02 58 1 -0.03 0.01 0.03 0.09 -0.03 -0.18 0.01 -0.00 -0.04 59 1 -0.02 0.01 0.04 0.09 -0.01 -0.23 0.02 -0.00 -0.04 60 6 0.01 -0.01 0.01 -0.03 0.05 -0.09 -0.00 0.01 -0.02 61 1 -0.03 -0.02 -0.03 0.15 0.02 0.23 0.03 -0.00 0.05 62 1 0.02 0.03 -0.01 -0.14 -0.14 0.11 -0.03 -0.02 0.03 63 1 -0.05 -0.02 -0.00 0.29 0.19 0.03 0.05 0.05 0.00 64 6 0.00 -0.01 0.01 0.00 0.07 -0.08 0.00 0.01 -0.02 65 1 0.04 0.02 -0.00 -0.18 -0.18 0.10 -0.03 -0.04 0.03 66 1 0.04 0.03 0.02 -0.29 -0.13 -0.17 -0.06 -0.02 -0.03 67 1 -0.02 0.00 -0.02 0.06 0.03 0.17 0.01 0.01 0.04 68 6 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 69 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 70 1 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 71 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 72 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 73 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 74 1 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 75 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 76 1 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 77 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 78 1 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 79 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 142 143 144 A A A Frequencies -- 1255.3988 1257.9837 1287.2849 Red. masses -- 2.8707 2.9719 1.4411 Frc consts -- 2.6656 2.7710 1.4070 IR Inten -- 17.6063 13.3504 15.4118 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 0.00 -0.01 -0.02 0.06 0.00 -0.00 -0.00 7 7 0.00 0.00 -0.00 0.06 -0.01 0.02 -0.00 -0.00 -0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 9 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.05 -0.12 11 7 -0.02 -0.01 -0.02 0.00 0.00 -0.00 0.04 -0.07 0.01 12 5 0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 -0.02 0.02 13 6 -0.00 -0.00 -0.00 -0.00 0.03 -0.07 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 -0.01 -0.02 0.02 -0.00 -0.00 -0.00 15 1 -0.00 -0.00 0.00 -0.04 0.03 -0.08 -0.00 0.00 -0.01 16 6 -0.00 0.00 -0.00 -0.04 -0.01 -0.04 -0.00 -0.00 -0.00 17 1 -0.00 0.00 -0.00 0.11 0.11 -0.05 0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 -0.09 0.20 0.27 0.00 0.00 0.00 19 6 0.00 -0.00 -0.00 0.04 -0.08 -0.08 -0.00 -0.00 -0.00 20 1 -0.00 0.00 0.00 -0.23 0.17 0.02 -0.00 -0.00 -0.00 21 1 -0.00 0.00 0.00 -0.05 0.02 0.26 -0.00 -0.00 -0.00 22 1 -0.01 -0.00 -0.00 -0.32 -0.09 -0.27 -0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 0.02 -0.05 -0.07 -0.00 -0.00 -0.00 24 1 0.00 -0.00 -0.00 0.08 -0.08 -0.08 0.00 -0.00 0.00 25 1 0.00 -0.00 -0.00 0.16 -0.06 -0.22 0.00 -0.00 -0.00 26 1 0.00 -0.00 -0.00 0.13 0.00 -0.19 0.00 0.00 -0.00 27 6 0.00 -0.00 -0.00 0.02 -0.06 -0.10 -0.00 -0.00 -0.00 28 1 0.00 0.00 0.00 0.02 0.08 0.26 0.00 0.00 0.00 29 1 0.00 -0.00 0.00 0.29 -0.19 0.16 0.00 0.00 0.00 30 1 -0.00 0.00 0.00 -0.22 0.12 0.07 -0.00 0.00 -0.00 31 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 32 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 33 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 34 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 35 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 0.00 0.00 36 6 -0.00 -0.00 0.00 -0.01 0.02 -0.02 -0.00 -0.00 0.00 37 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.02 0.02 0.00 0.00 -0.00 -0.00 39 1 0.00 -0.00 -0.00 -0.03 0.01 0.03 0.00 -0.00 -0.00 40 1 0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 0.00 -0.00 41 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 43 1 -0.00 -0.00 -0.00 0.02 -0.00 0.02 -0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 -0.01 45 6 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 46 1 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 0.01 47 1 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.00 48 1 -0.00 0.00 0.00 0.02 -0.02 -0.01 -0.00 -0.00 0.00 49 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.02 0.02 50 1 -0.00 -0.04 -0.00 0.01 -0.01 -0.00 -0.38 0.64 0.12 51 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.04 0.01 52 1 0.00 0.02 -0.01 0.00 -0.01 0.01 0.09 -0.31 0.25 53 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.07 54 1 -0.01 0.01 0.02 -0.00 -0.00 0.00 0.24 -0.26 -0.29 55 6 0.29 0.19 0.09 -0.00 -0.01 -0.00 -0.01 0.04 -0.01 56 6 -0.11 -0.07 -0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 57 1 0.28 0.17 0.09 -0.01 -0.00 0.00 0.00 -0.04 0.05 58 1 0.09 -0.12 0.36 0.00 -0.00 -0.01 -0.05 0.03 0.04 59 1 0.09 0.25 -0.26 -0.00 -0.01 0.00 -0.02 0.04 0.04 60 6 -0.08 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.00 -0.10 0.15 0.00 0.01 -0.00 -0.02 -0.02 0.01 62 1 -0.16 -0.33 0.07 0.00 0.00 -0.00 -0.01 -0.01 0.02 63 1 0.08 -0.13 -0.01 0.00 -0.00 0.00 -0.03 -0.03 -0.01 64 6 -0.08 -0.07 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 65 1 0.04 0.13 -0.16 -0.00 -0.00 -0.00 0.02 0.01 0.02 66 1 -0.03 0.17 0.04 0.00 -0.01 -0.00 0.04 0.02 0.01 67 1 -0.31 0.05 -0.23 0.01 -0.00 0.00 -0.01 -0.00 0.01 68 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 69 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 70 1 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.02 -0.00 71 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 72 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 73 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 74 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 75 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 77 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 78 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.03 0.02 -0.00 79 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 145 146 147 A A A Frequencies -- 1302.2442 1309.5759 1310.9482 Red. masses -- 5.3379 7.6697 4.1115 Frc consts -- 5.3334 7.7498 4.1632 IR Inten -- 6.5121 39.2291 19.9737 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 16 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 0.23 0.17 -0.15 0.23 -0.01 0.31 0.04 0.01 0.00 7 7 -0.19 -0.13 0.03 0.17 0.21 -0.18 -0.01 0.01 -0.02 8 7 -0.13 -0.06 0.01 -0.13 -0.09 -0.04 0.05 0.08 0.08 9 7 0.07 0.02 -0.02 0.14 0.05 -0.03 -0.12 -0.06 0.00 10 7 -0.00 0.00 0.00 -0.01 0.03 -0.02 -0.07 0.17 -0.09 11 7 0.01 -0.00 -0.01 0.03 -0.02 -0.04 0.13 -0.12 -0.17 12 5 -0.04 -0.02 0.07 0.01 0.04 -0.09 -0.00 -0.08 -0.01 13 6 -0.16 -0.10 0.04 -0.19 -0.14 0.10 -0.02 -0.02 0.02 14 6 0.01 0.04 -0.07 -0.23 -0.06 -0.15 -0.02 -0.00 -0.01 15 1 0.01 0.10 -0.19 -0.21 -0.19 0.24 -0.02 -0.00 -0.00 16 6 0.07 -0.02 0.13 0.04 0.05 -0.07 0.01 0.00 0.01 17 1 -0.23 -0.24 0.17 -0.07 0.01 -0.08 -0.01 -0.01 0.01 18 6 0.20 0.13 0.07 -0.11 -0.12 0.02 0.01 0.00 0.01 19 6 -0.03 -0.02 -0.01 0.02 0.03 -0.00 -0.00 0.00 -0.00 20 1 -0.10 -0.05 -0.13 0.07 0.02 0.05 -0.01 -0.00 -0.02 21 1 -0.03 -0.07 -0.15 -0.05 -0.00 0.09 -0.01 -0.01 -0.01 22 1 -0.12 0.02 -0.10 0.04 -0.09 0.07 -0.01 -0.01 -0.01 23 6 -0.06 -0.03 -0.03 0.02 0.01 0.00 -0.01 -0.00 -0.00 24 1 0.13 -0.02 0.14 -0.04 0.02 -0.04 0.01 -0.00 0.01 25 1 0.10 -0.03 -0.17 -0.03 -0.04 0.08 0.01 -0.01 -0.01 26 1 0.15 0.18 0.04 -0.09 -0.09 -0.00 0.01 0.01 0.00 27 6 -0.05 -0.04 -0.03 0.01 0.02 0.01 -0.00 -0.00 -0.00 28 1 0.05 -0.01 0.18 0.01 -0.01 -0.06 0.00 -0.00 0.01 29 1 0.15 0.19 0.03 -0.08 -0.10 -0.01 0.01 0.02 0.00 30 1 -0.04 0.19 -0.10 -0.02 -0.07 0.06 -0.01 0.02 -0.01 31 6 0.10 0.05 0.00 0.10 0.04 -0.01 -0.01 -0.01 -0.00 32 6 0.01 -0.03 -0.05 -0.03 -0.04 -0.03 0.05 0.01 -0.02 33 1 -0.00 -0.04 -0.07 -0.04 -0.03 -0.02 0.07 0.08 0.09 34 6 -0.02 0.02 0.04 -0.04 0.03 0.08 0.00 -0.03 -0.05 35 1 0.13 0.08 0.02 0.17 0.13 0.06 -0.05 -0.06 -0.05 36 6 -0.08 -0.02 0.04 -0.12 -0.03 0.06 0.10 0.03 -0.04 37 6 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.02 -0.00 0.01 38 1 0.03 -0.00 -0.05 0.05 -0.00 -0.09 -0.04 0.00 0.07 39 1 0.03 -0.03 -0.03 0.07 -0.04 -0.06 -0.04 0.04 0.04 40 1 0.00 0.01 -0.06 0.03 0.02 -0.10 -0.00 -0.01 0.08 41 6 0.02 0.00 -0.01 0.04 0.00 -0.02 -0.03 -0.00 0.01 42 1 -0.02 0.03 0.05 -0.05 0.06 0.07 0.03 -0.04 -0.05 43 1 -0.08 -0.04 0.02 -0.12 -0.06 0.03 0.10 0.05 -0.02 44 1 -0.05 0.01 -0.07 -0.07 0.01 -0.10 0.06 -0.00 0.07 45 6 0.02 0.01 -0.01 0.03 0.01 -0.02 -0.02 -0.01 0.01 46 1 -0.02 0.02 0.07 -0.01 0.02 0.10 0.00 -0.01 -0.07 47 1 -0.01 -0.07 -0.03 -0.01 -0.11 -0.04 0.02 0.09 0.03 48 1 -0.08 -0.03 0.03 -0.12 -0.06 0.04 0.09 0.06 -0.03 49 6 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.02 0.02 0.02 50 1 0.03 -0.05 -0.00 0.04 -0.06 -0.01 0.13 -0.20 -0.02 51 6 0.00 -0.01 0.01 -0.01 -0.00 0.03 -0.04 -0.02 0.15 52 1 -0.02 0.07 -0.04 -0.04 0.07 -0.01 -0.18 0.40 -0.10 53 6 0.00 -0.00 -0.01 0.01 -0.02 0.01 0.04 -0.09 0.04 54 1 -0.03 0.03 0.04 -0.02 0.00 0.06 -0.08 0.02 0.23 55 6 -0.01 0.00 0.01 -0.01 -0.00 0.04 -0.08 0.02 0.21 56 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.03 57 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.02 0.07 -0.15 58 1 -0.00 0.00 -0.01 0.00 -0.00 -0.04 -0.02 0.02 -0.17 59 1 0.01 0.00 -0.01 0.02 0.01 -0.04 0.07 0.08 -0.14 60 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.06 61 1 0.00 -0.00 0.01 0.02 -0.00 0.03 0.09 -0.03 0.13 62 1 -0.01 0.01 0.01 -0.02 0.02 0.03 -0.10 0.09 0.15 63 1 0.00 0.02 0.00 0.02 0.04 0.00 0.06 0.20 0.01 64 6 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.03 0.00 -0.05 65 1 -0.00 -0.01 0.00 -0.02 -0.03 0.01 -0.07 -0.13 0.07 66 1 -0.02 0.00 -0.01 -0.04 0.00 -0.02 -0.19 0.05 -0.07 67 1 -0.01 0.01 0.01 -0.02 0.02 0.03 -0.13 0.09 0.15 68 6 0.01 -0.01 0.01 -0.00 0.03 0.02 0.01 -0.01 0.00 69 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 70 1 -0.03 0.02 -0.00 0.05 -0.03 0.01 -0.04 0.02 0.00 71 6 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 72 1 -0.02 -0.01 0.00 0.02 0.01 0.00 -0.01 -0.00 0.00 73 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 74 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 75 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 76 1 -0.01 0.00 0.00 -0.02 0.01 0.00 0.01 -0.00 0.00 77 6 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 78 1 0.01 0.01 -0.00 -0.05 -0.04 0.02 0.02 0.01 -0.00 79 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 148 149 150 A A A Frequencies -- 1317.2272 1324.7592 1334.8102 Red. masses -- 5.4798 5.0393 2.5171 Frc consts -- 5.6019 5.2107 2.6423 IR Inten -- 28.6837 131.8998 15.0398 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 16 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 16 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 7 -0.16 -0.05 -0.07 0.08 0.04 0.00 -0.04 -0.01 -0.02 7 7 0.02 -0.04 0.09 -0.03 0.01 -0.04 0.01 -0.01 0.02 8 7 -0.09 -0.15 -0.16 0.23 -0.01 -0.20 -0.08 0.01 0.07 9 7 0.23 0.11 -0.00 0.05 0.11 0.13 -0.01 -0.04 -0.05 10 7 -0.04 0.10 -0.06 0.00 0.02 -0.00 -0.00 0.01 0.01 11 7 0.07 -0.06 -0.10 0.02 -0.02 -0.01 0.00 -0.00 -0.01 12 5 0.08 0.03 0.10 -0.06 -0.01 0.06 0.00 -0.04 -0.01 13 6 0.12 0.09 -0.06 -0.04 -0.04 0.05 0.02 0.02 -0.02 14 6 0.09 0.00 0.09 -0.04 -0.00 -0.04 0.02 0.00 0.02 15 1 0.06 0.08 -0.13 -0.03 -0.01 0.01 0.02 0.01 -0.01 16 6 -0.07 -0.02 -0.03 0.03 0.00 0.02 -0.02 -0.01 -0.01 17 1 0.12 0.10 -0.05 -0.05 -0.05 0.03 0.03 0.02 -0.01 18 6 -0.03 0.01 -0.05 0.04 0.01 0.03 -0.01 0.00 -0.01 19 6 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 0.01 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 21 1 0.05 0.05 0.02 -0.03 -0.03 -0.03 0.01 0.01 0.01 22 1 0.05 0.05 0.01 -0.04 -0.02 -0.02 0.02 0.01 0.00 23 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 24 1 -0.04 0.01 -0.03 0.03 -0.01 0.03 -0.01 0.00 -0.01 25 1 -0.02 0.04 0.02 0.02 -0.02 -0.03 -0.01 0.01 0.01 26 1 -0.01 -0.03 -0.01 0.03 0.04 0.01 -0.01 -0.01 0.00 27 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 28 1 -0.01 -0.00 -0.05 0.01 0.00 0.04 -0.00 -0.00 -0.01 29 1 -0.02 -0.03 -0.00 0.03 0.04 0.00 -0.01 -0.01 -0.00 30 1 0.03 -0.04 0.01 -0.02 0.04 -0.02 0.01 -0.01 0.00 31 6 0.01 0.02 0.01 -0.22 -0.13 -0.05 0.07 0.05 0.02 32 6 -0.09 -0.03 0.03 -0.14 0.04 0.17 0.05 -0.02 -0.06 33 1 -0.13 -0.13 -0.12 -0.18 -0.20 -0.16 0.06 0.07 0.05 34 6 -0.01 0.06 0.10 0.10 0.02 -0.04 -0.04 -0.01 0.02 35 1 0.12 0.14 0.10 -0.24 -0.11 0.02 0.09 0.04 -0.01 36 6 -0.19 -0.06 0.07 -0.01 -0.04 -0.06 -0.00 0.01 0.03 37 6 0.03 0.01 -0.01 0.02 0.02 0.01 -0.01 -0.01 -0.00 38 1 0.07 -0.00 -0.12 -0.00 0.01 0.04 0.00 -0.00 -0.02 39 1 0.07 -0.08 -0.08 -0.08 -0.06 0.03 0.04 0.02 -0.01 40 1 0.01 0.02 -0.16 -0.09 -0.04 0.02 0.04 0.02 -0.01 41 6 0.05 0.01 -0.02 -0.01 0.00 0.01 0.01 -0.00 -0.00 42 1 -0.06 0.09 0.08 0.03 -0.02 -0.04 -0.01 0.01 0.01 43 1 -0.18 -0.09 0.04 0.02 0.01 -0.01 -0.01 -0.01 0.00 44 1 -0.10 -0.01 -0.13 0.02 -0.05 0.03 -0.01 0.02 -0.02 45 6 0.04 0.02 -0.02 -0.01 0.00 0.01 0.01 -0.00 -0.01 46 1 -0.01 0.01 0.13 0.02 -0.02 -0.06 -0.01 0.00 0.03 47 1 -0.03 -0.15 -0.06 -0.04 0.04 -0.01 0.01 -0.02 0.00 48 1 -0.17 -0.11 0.05 0.02 0.00 -0.01 -0.01 -0.00 0.00 49 6 -0.02 0.02 0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.00 50 1 0.10 -0.18 -0.01 -0.02 0.05 -0.00 -0.01 0.02 0.00 51 6 -0.02 -0.01 0.09 -0.01 0.01 0.00 -0.00 0.01 -0.01 52 1 -0.11 0.23 -0.05 0.00 -0.02 0.02 0.01 -0.01 0.00 53 6 0.02 -0.05 0.02 -0.00 -0.00 0.02 -0.00 -0.00 0.01 54 1 -0.05 0.02 0.14 0.03 -0.04 -0.04 0.02 -0.02 -0.02 55 6 -0.04 0.01 0.11 -0.01 0.01 0.01 -0.00 0.00 0.01 56 6 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 57 1 0.01 0.04 -0.08 0.00 -0.00 -0.00 0.00 0.00 -0.00 58 1 -0.01 0.00 -0.10 -0.01 0.01 -0.00 -0.00 0.00 -0.00 59 1 0.04 0.04 -0.08 -0.00 0.01 0.00 0.00 0.00 -0.00 60 6 0.00 -0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 61 1 0.05 -0.01 0.06 0.00 -0.00 0.01 0.00 -0.00 0.00 62 1 -0.05 0.05 0.07 -0.01 0.01 0.01 -0.00 0.00 0.01 63 1 0.03 0.10 0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.00 64 6 0.02 0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 65 1 -0.04 -0.07 0.03 -0.00 -0.01 0.01 -0.00 -0.00 0.01 66 1 -0.09 0.03 -0.03 -0.01 0.01 -0.00 -0.00 0.00 -0.00 67 1 -0.07 0.05 0.07 -0.01 0.01 0.01 -0.00 0.00 0.01 68 6 -0.02 -0.02 -0.01 0.03 0.18 -0.02 0.01 0.25 -0.01 69 6 -0.01 0.01 0.00 0.03 -0.05 0.00 0.04 -0.05 0.00 70 1 -0.01 0.01 -0.01 0.30 -0.18 -0.00 0.43 -0.26 0.01 71 6 0.01 -0.00 0.00 -0.06 -0.04 0.00 -0.08 -0.06 0.01 72 1 0.01 -0.00 -0.00 0.15 0.09 -0.01 0.27 0.15 -0.02 73 6 -0.00 -0.00 -0.00 -0.00 0.03 -0.00 -0.00 0.05 -0.00 74 1 0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.08 -0.00 75 6 0.00 0.01 0.00 0.04 -0.05 0.00 0.08 -0.07 0.00 76 1 0.04 -0.01 -0.00 -0.22 0.08 0.00 -0.31 0.13 0.01 77 6 -0.00 0.00 0.00 -0.01 -0.04 0.00 -0.02 -0.06 0.00 78 1 0.04 0.03 -0.01 -0.37 -0.26 0.00 -0.49 -0.35 0.02 79 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 1365.1575 1370.7922 1380.8304 Red. masses -- 2.4660 3.1966 1.3576 Frc consts -- 2.7077 3.5390 1.5252 IR Inten -- 1.3425 100.7647 38.0519 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 16 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 16 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 7 0.01 0.00 -0.00 0.10 0.05 0.01 -0.02 -0.01 -0.00 7 7 0.01 -0.00 0.01 0.11 -0.04 0.20 -0.02 0.01 -0.03 8 7 0.00 0.00 0.00 -0.04 -0.01 0.01 -0.03 -0.01 0.01 9 7 0.00 0.00 0.00 -0.03 0.04 0.09 0.00 0.01 0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 5 -0.01 -0.00 0.00 -0.02 -0.01 -0.00 0.01 0.00 -0.00 13 6 -0.01 -0.00 -0.01 -0.16 0.01 -0.17 0.03 0.00 0.03 14 6 0.00 0.00 0.00 0.02 0.02 -0.01 -0.00 -0.00 0.00 15 1 0.00 0.01 -0.01 -0.00 0.09 -0.19 0.00 -0.01 0.03 16 6 -0.01 -0.00 -0.00 -0.10 -0.05 -0.02 0.01 0.01 0.00 17 1 0.01 0.01 -0.00 0.03 0.06 -0.03 -0.00 -0.01 0.00 18 6 -0.00 -0.00 -0.01 -0.05 0.00 -0.07 0.01 -0.00 0.01 19 6 -0.00 -0.00 -0.00 -0.04 -0.04 -0.02 0.01 0.01 0.01 20 1 0.00 0.00 0.01 0.12 0.07 0.30 -0.04 -0.02 -0.08 21 1 0.01 0.01 0.01 0.18 0.24 0.13 -0.04 -0.07 -0.04 22 1 0.01 0.01 0.00 0.31 0.19 0.08 -0.08 -0.04 -0.02 23 6 0.00 -0.00 -0.00 0.04 -0.00 -0.01 -0.01 0.00 0.01 24 1 -0.01 0.01 0.00 -0.11 0.10 0.02 0.02 -0.03 -0.02 25 1 -0.01 0.00 0.01 -0.11 0.07 0.10 0.03 -0.01 -0.03 26 1 -0.00 -0.00 0.01 -0.08 -0.05 0.12 0.01 0.00 -0.04 27 6 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 28 1 0.00 -0.00 -0.01 0.10 -0.07 -0.07 -0.04 0.02 0.00 29 1 -0.00 -0.01 0.00 0.01 -0.17 0.07 -0.02 0.04 -0.03 30 1 0.00 -0.00 0.00 0.07 -0.16 0.02 -0.02 0.05 -0.00 31 6 -0.00 -0.00 -0.00 0.06 -0.03 -0.08 0.02 -0.00 -0.02 32 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 33 1 0.00 -0.00 -0.00 -0.02 -0.07 -0.10 -0.00 -0.01 -0.02 34 6 -0.00 -0.00 0.00 0.05 0.01 -0.03 0.01 0.00 0.00 35 1 0.01 0.00 -0.00 -0.05 -0.04 -0.01 -0.01 0.00 -0.00 36 6 0.00 -0.00 0.00 0.02 -0.01 -0.02 -0.01 -0.01 0.03 37 6 0.00 -0.00 -0.00 0.04 0.01 -0.04 0.05 0.01 -0.07 38 1 -0.00 0.00 0.00 -0.08 0.03 0.22 -0.11 0.02 0.33 39 1 -0.00 0.00 0.00 -0.22 -0.03 0.09 -0.30 -0.00 0.12 40 1 -0.00 -0.00 0.00 -0.15 -0.11 0.15 -0.14 -0.14 0.23 41 6 -0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.05 0.04 -0.10 42 1 -0.00 0.00 -0.00 0.03 -0.08 0.04 0.08 -0.30 0.33 43 1 0.00 0.00 -0.00 0.07 0.02 0.08 0.16 0.01 0.42 44 1 -0.00 0.00 0.00 0.07 -0.05 0.06 0.31 -0.16 0.21 45 6 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.01 0.02 -0.01 46 1 -0.00 0.00 0.00 -0.05 0.05 -0.02 0.06 -0.09 0.07 47 1 0.00 0.00 0.00 -0.01 0.10 -0.00 0.04 -0.08 0.03 48 1 0.00 0.00 0.00 0.02 0.09 0.03 -0.03 -0.09 -0.04 49 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 50 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 51 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 52 1 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 53 6 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 54 1 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 55 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 56 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 57 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 58 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 59 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 60 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 61 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 62 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 63 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 64 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 67 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 68 6 0.01 0.06 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 69 6 0.18 -0.08 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 70 1 -0.49 0.28 -0.01 0.03 -0.01 0.00 0.00 -0.00 0.00 71 6 -0.09 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 72 1 -0.22 -0.11 0.01 0.01 0.01 0.00 0.01 0.00 -0.00 73 6 -0.01 0.19 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 74 1 0.00 -0.36 0.02 -0.00 0.02 -0.00 -0.00 0.00 -0.00 75 6 0.09 -0.05 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 76 1 0.18 -0.09 0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 77 6 -0.16 -0.09 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 78 1 0.47 0.30 -0.01 -0.03 -0.02 0.00 0.00 0.00 -0.00 79 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 154 155 156 A A A Frequencies -- 1383.6358 1385.2184 1389.1611 Red. masses -- 1.3192 1.2570 1.5973 Frc consts -- 1.4880 1.4211 1.8161 IR Inten -- 3.7196 17.2956 39.0656 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 16 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 16 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 7 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 7 7 -0.01 0.01 -0.02 -0.00 0.00 -0.01 -0.05 -0.00 -0.05 8 7 -0.02 -0.00 0.01 0.00 0.00 0.00 0.02 0.01 -0.01 9 7 0.00 0.01 0.02 0.00 -0.00 -0.00 0.02 -0.01 -0.04 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 11 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 12 5 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 6 0.03 0.00 0.02 0.00 -0.00 0.01 0.05 0.00 0.04 14 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.00 15 1 0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.04 0.08 16 6 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.02 0.01 17 1 -0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.02 0.01 18 6 0.00 -0.00 0.00 -0.02 0.02 0.02 0.05 0.01 0.06 19 6 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.08 -0.04 -0.09 20 1 -0.03 -0.02 -0.07 -0.04 0.05 0.04 0.23 0.07 0.42 21 1 -0.04 -0.05 -0.03 -0.02 -0.01 0.04 0.15 0.30 0.20 22 1 -0.07 -0.04 -0.02 0.02 0.03 -0.01 0.40 0.11 0.14 23 6 -0.01 0.01 0.01 0.06 -0.04 -0.09 0.00 -0.02 -0.05 24 1 0.03 -0.05 -0.04 -0.16 0.32 0.27 0.05 0.10 0.19 25 1 0.05 -0.02 -0.04 -0.32 0.11 0.24 -0.13 -0.03 0.11 26 1 0.02 0.00 -0.07 -0.10 0.00 0.42 0.01 0.06 0.16 27 6 0.00 -0.00 0.00 0.06 -0.07 0.01 -0.05 0.04 -0.03 28 1 -0.01 0.01 -0.00 -0.31 0.21 0.04 0.22 -0.11 0.09 29 1 -0.01 0.02 -0.01 -0.11 0.29 -0.23 0.15 -0.14 0.18 30 1 -0.01 0.02 -0.00 -0.16 0.29 0.05 0.07 -0.21 -0.03 31 6 0.02 -0.01 -0.03 -0.00 0.00 0.00 -0.03 0.01 0.03 32 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 33 1 0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.04 0.05 34 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.01 35 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.02 0.02 0.00 36 6 -0.02 0.02 0.01 -0.00 0.00 0.00 -0.01 0.01 0.03 37 6 0.06 -0.00 -0.06 0.01 -0.00 -0.01 0.01 -0.00 -0.03 38 1 -0.16 0.09 0.28 -0.01 0.01 0.03 -0.04 0.02 0.08 39 1 -0.28 0.04 0.14 -0.02 0.00 0.01 -0.07 0.03 0.03 40 1 -0.18 -0.16 0.19 -0.01 -0.01 0.02 -0.03 -0.04 0.07 41 6 0.03 -0.03 0.04 0.00 -0.00 0.00 0.00 0.00 -0.01 42 1 -0.09 0.19 -0.12 -0.01 0.01 -0.00 -0.02 0.00 0.04 43 1 -0.12 -0.03 -0.19 -0.01 -0.00 -0.01 -0.02 -0.01 0.03 44 1 -0.13 0.10 -0.10 -0.01 0.01 -0.01 0.03 0.00 0.01 45 6 0.04 -0.10 -0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.01 46 1 -0.26 0.31 -0.01 -0.02 0.02 0.00 -0.02 0.02 0.04 47 1 -0.05 0.37 -0.08 -0.00 0.02 -0.01 0.01 0.03 -0.01 48 1 -0.04 0.36 0.22 -0.01 0.02 0.02 -0.03 0.01 0.03 49 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 50 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 51 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 52 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.01 53 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 54 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.03 -0.02 55 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 56 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 57 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.06 58 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.07 59 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.01 -0.05 60 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 61 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.03 0.03 -0.01 62 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.01 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.01 64 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 65 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 66 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.00 67 1 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 68 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 69 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 70 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 71 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 72 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 73 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 74 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 75 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 76 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 77 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 78 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 79 16 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 157 158 159 A A A Frequencies -- 1389.6646 1390.5356 1400.1137 Red. masses -- 1.3244 1.3646 3.8512 Frc consts -- 1.5069 1.5546 4.4481 IR Inten -- 12.9067 17.0071 80.0572 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 5 16 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.02 0.01 7 7 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.03 -0.02 0.07 8 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.10 0.03 -0.02 9 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.07 -0.05 -0.12 10 7 -0.00 -0.01 0.02 0.01 0.01 -0.04 -0.07 0.03 0.18 11 7 -0.00 0.02 -0.03 -0.00 -0.02 0.04 0.04 -0.00 -0.12 12 5 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.02 -0.01 13 6 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.06 0.00 -0.07 14 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 15 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 17 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.05 -0.03 0.01 18 6 -0.01 -0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 -0.03 19 6 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.02 0.01 0.02 20 1 -0.03 -0.01 -0.05 0.02 0.01 0.04 -0.06 -0.01 -0.09 21 1 -0.02 -0.03 -0.02 0.01 0.03 0.02 -0.02 -0.06 -0.04 22 1 -0.04 -0.01 -0.02 0.04 0.01 0.01 -0.07 -0.00 -0.03 23 6 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.01 0.02 24 1 -0.01 -0.01 -0.02 0.01 0.01 0.02 -0.04 -0.02 -0.07 25 1 0.02 0.00 -0.01 -0.01 -0.00 0.01 0.03 0.03 -0.03 26 1 -0.00 -0.01 -0.02 0.00 0.01 0.01 -0.02 -0.03 -0.03 27 6 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.01 28 1 -0.02 0.01 -0.01 0.02 -0.01 0.01 -0.04 0.02 -0.04 29 1 -0.01 0.01 -0.02 0.01 -0.01 0.02 -0.04 0.00 -0.03 30 1 -0.01 0.02 0.00 0.01 -0.02 -0.00 -0.01 0.03 0.01 31 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.13 0.02 0.12 32 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 33 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 0.13 0.16 34 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.09 -0.03 0.03 35 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.09 0.06 0.00 36 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.02 0.06 37 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.04 38 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.08 0.04 0.12 39 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.08 0.07 0.05 40 1 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.02 -0.06 0.10 41 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.02 42 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 0.03 0.11 43 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.06 -0.03 0.05 44 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.05 0.03 0.02 45 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.02 46 1 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.04 0.03 0.10 47 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 0.03 -0.01 48 1 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.08 -0.01 0.05 49 6 0.01 -0.02 0.01 -0.02 0.03 -0.00 0.06 -0.07 -0.07 50 1 -0.01 -0.00 0.01 -0.01 0.01 -0.01 0.12 -0.17 -0.10 51 6 0.00 0.02 -0.03 0.00 -0.03 0.05 -0.01 0.10 -0.14 52 1 0.04 -0.08 0.03 -0.04 0.11 -0.04 0.10 -0.24 0.09 53 6 -0.01 0.01 0.04 0.02 -0.01 -0.05 -0.04 -0.01 0.14 54 1 0.04 -0.07 -0.07 -0.08 0.08 0.08 0.17 -0.22 -0.15 55 6 0.02 0.01 -0.01 0.01 0.00 0.02 -0.01 -0.01 0.07 56 6 -0.02 -0.02 0.07 0.01 0.01 -0.09 0.01 0.03 -0.07 57 1 0.03 0.18 -0.24 0.04 -0.15 0.29 0.01 -0.12 0.23 58 1 0.03 -0.08 -0.30 0.01 0.05 0.33 0.04 0.04 0.25 59 1 0.18 0.07 -0.23 -0.20 -0.03 0.26 -0.16 -0.07 0.18 60 6 -0.06 -0.10 0.00 -0.02 -0.03 -0.01 0.01 0.02 -0.02 61 1 0.36 0.26 -0.06 0.13 0.07 0.03 -0.01 -0.07 0.11 62 1 0.05 0.42 -0.10 -0.00 0.14 -0.01 -0.07 -0.03 0.11 63 1 0.19 0.33 0.15 0.08 0.08 0.04 -0.04 -0.06 -0.05 64 6 -0.04 -0.00 -0.02 -0.09 0.01 -0.05 -0.02 0.00 -0.04 65 1 0.16 0.10 0.09 0.30 0.14 0.27 0.05 -0.04 0.16 66 1 0.15 0.03 0.03 0.38 0.01 0.05 0.15 0.02 0.00 67 1 0.15 -0.11 0.07 0.34 -0.21 0.22 0.04 -0.02 0.18 68 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 69 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 70 1 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.04 0.02 -0.00 71 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 72 1 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.06 -0.04 0.00 73 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 74 1 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.04 0.00 75 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.00 76 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.04 -0.02 -0.00 77 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 78 1 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.04 0.02 0.00 79 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 160 161 162 A A A Frequencies -- 1403.0689 1411.3324 1413.8148 Red. masses -- 4.6978 1.2434 1.2380 Frc consts -- 5.4488 1.4593 1.4580 IR Inten -- 224.8127 11.0313 13.4866 Atom AN X Y Z X Y Z X Y Z 1 28 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.06 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 -0.05 0.01 -0.07 0.00 -0.00 0.00 0.01 0.01 -0.01 8 7 -0.14 -0.05 0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 9 7 -0.07 0.09 0.18 0.02 0.01 -0.00 0.00 -0.00 -0.00 10 7 -0.06 0.01 0.15 0.00 0.00 -0.00 0.00 -0.00 0.00 11 7 0.03 0.02 -0.13 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 5 0.06 0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 0.08 0.01 0.06 -0.00 0.00 -0.00 -0.00 -0.01 0.01 14 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 0.00 -0.04 0.09 0.00 0.00 -0.00 -0.00 0.00 -0.01 16 6 0.05 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 -0.03 -0.03 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.00 18 6 0.02 0.00 0.03 -0.00 0.00 0.00 0.01 -0.00 -0.01 19 6 -0.01 -0.00 -0.02 0.01 0.00 0.01 -0.05 -0.04 -0.04 20 1 0.06 0.00 0.06 -0.02 -0.01 -0.04 0.14 0.06 0.31 21 1 0.01 0.05 0.03 -0.01 -0.02 -0.01 0.13 0.21 0.10 22 1 0.04 -0.01 0.02 -0.04 -0.02 -0.01 0.28 0.15 0.07 23 6 -0.00 -0.01 -0.02 0.01 -0.00 -0.01 -0.04 0.02 0.07 24 1 0.04 0.02 0.07 -0.02 0.04 0.03 0.10 -0.23 -0.19 25 1 -0.03 -0.03 0.04 -0.04 0.01 0.03 0.23 -0.04 -0.19 26 1 0.02 0.03 0.03 -0.01 -0.00 0.05 0.09 0.01 -0.30 27 6 -0.01 -0.00 -0.01 -0.01 0.01 -0.00 0.05 -0.07 0.02 28 1 0.02 0.00 0.05 0.05 -0.03 -0.00 -0.31 0.19 0.02 29 1 0.04 0.02 0.02 0.02 -0.04 0.03 -0.11 0.30 -0.22 30 1 -0.01 -0.02 -0.00 0.02 -0.04 -0.00 -0.12 0.28 0.02 31 6 0.17 -0.05 -0.19 -0.01 -0.00 0.01 -0.00 0.00 0.00 32 6 -0.03 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 33 1 -0.05 -0.12 -0.14 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 34 6 0.11 0.04 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 35 1 -0.05 -0.04 0.00 -0.03 -0.01 0.01 -0.01 -0.00 0.00 36 6 0.04 -0.03 -0.09 -0.00 0.00 0.01 0.00 0.00 0.00 37 6 -0.03 0.01 0.06 -0.05 -0.01 0.05 -0.01 -0.00 0.01 38 1 0.11 -0.06 -0.15 0.11 -0.04 -0.28 0.02 -0.01 -0.04 39 1 0.11 -0.10 -0.06 0.26 0.03 -0.10 0.05 0.00 -0.02 40 1 0.03 0.08 -0.13 0.15 0.13 -0.16 0.03 0.02 -0.02 41 6 -0.02 0.00 0.03 -0.04 0.02 -0.06 -0.01 0.00 -0.01 42 1 0.09 -0.06 -0.14 0.05 -0.22 0.22 0.01 -0.03 0.03 43 1 0.09 0.05 -0.04 0.15 0.02 0.27 0.02 0.00 0.04 44 1 -0.06 -0.05 -0.02 0.21 -0.07 0.15 0.03 -0.01 0.02 45 6 -0.03 0.00 0.02 0.03 -0.09 -0.01 0.00 -0.01 -0.00 46 1 0.03 -0.02 -0.13 -0.26 0.30 -0.03 -0.03 0.04 -0.00 47 1 -0.03 -0.01 0.01 -0.03 0.33 -0.07 -0.00 0.04 -0.01 48 1 0.10 0.04 -0.05 -0.01 0.37 0.20 -0.00 0.05 0.03 49 6 0.05 -0.07 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 50 1 0.12 -0.18 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 0.00 51 6 -0.01 0.09 -0.13 -0.00 -0.00 0.00 0.00 -0.00 -0.00 52 1 0.10 -0.24 0.09 -0.00 0.00 -0.00 0.00 -0.00 -0.00 53 6 -0.04 0.00 0.14 0.00 -0.00 -0.00 -0.00 0.00 0.00 54 1 0.15 -0.20 -0.14 -0.00 0.00 0.00 0.00 -0.00 -0.00 55 6 -0.01 -0.02 0.06 0.00 0.00 -0.00 0.00 -0.00 0.00 56 6 0.00 0.03 -0.06 0.00 -0.00 -0.00 0.00 0.00 -0.00 57 1 0.00 -0.09 0.18 0.00 -0.00 0.00 -0.00 -0.00 0.00 58 1 0.05 0.02 0.19 -0.00 0.00 0.00 -0.00 0.00 0.00 59 1 -0.13 -0.07 0.14 -0.00 0.00 0.00 -0.00 -0.00 0.00 60 6 0.02 0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 61 1 -0.03 -0.08 0.11 0.00 0.00 -0.00 0.00 0.00 0.00 62 1 -0.06 -0.05 0.11 0.00 0.01 -0.00 0.00 0.00 -0.00 63 1 -0.04 -0.08 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 64 6 -0.02 0.00 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 65 1 0.03 -0.05 0.14 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 66 1 0.12 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 67 1 0.02 -0.01 0.15 -0.00 0.00 -0.00 -0.00 0.00 -0.00 68 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 69 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 70 1 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 71 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 72 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 73 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 74 1 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 75 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 76 1 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 77 6 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 78 1 0.03 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 79 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 163 164 165 A A A Frequencies -- 1417.9153 1422.8766 1430.6339 Red. masses -- 1.4445 3.7029 3.0677 Frc consts -- 1.7110 4.4170 3.6993 IR Inten -- 7.8227 40.0769 115.8872 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 16 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 0.01 0.01 -0.03 0.02 0.07 -0.13 7 7 -0.00 -0.00 0.00 0.02 0.02 -0.02 0.08 0.11 -0.11 8 7 -0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.02 -0.02 9 7 0.00 0.01 0.01 -0.02 -0.03 -0.03 -0.03 -0.04 -0.03 10 7 -0.02 0.02 0.04 0.09 -0.09 -0.13 -0.03 0.02 0.06 11 7 0.01 -0.05 0.06 -0.05 0.19 -0.17 0.01 -0.04 0.03 12 5 0.01 -0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 13 6 0.00 0.00 -0.00 -0.01 -0.02 0.03 -0.06 -0.10 0.15 14 6 -0.00 0.00 -0.01 0.01 -0.01 0.04 0.06 -0.04 0.17 15 1 0.00 -0.01 0.02 -0.01 0.05 -0.12 -0.04 0.22 -0.54 16 6 0.01 0.00 0.00 -0.03 -0.02 -0.01 -0.14 -0.07 -0.03 17 1 -0.02 -0.01 0.00 0.11 0.08 -0.02 0.49 0.34 -0.10 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.02 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 20 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 21 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 22 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.01 0.01 23 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 24 1 0.00 -0.00 -0.00 0.00 0.01 0.02 0.01 0.03 0.08 25 1 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.04 0.03 26 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 27 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 28 1 -0.00 0.00 0.00 0.02 -0.02 -0.02 0.05 -0.09 -0.12 29 1 0.00 0.00 -0.00 0.00 -0.03 0.02 -0.01 -0.10 0.05 30 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.04 0.05 -0.05 31 6 0.00 -0.01 -0.01 0.00 0.03 0.04 0.02 0.04 0.04 32 6 -0.00 -0.01 -0.01 0.00 0.02 0.03 0.00 0.03 0.04 33 1 0.00 0.01 0.02 -0.01 -0.05 -0.09 -0.01 -0.09 -0.13 34 6 -0.00 0.00 0.00 0.02 0.00 -0.01 0.03 0.01 -0.02 35 1 0.02 0.01 -0.00 -0.09 -0.05 0.00 -0.14 -0.07 0.01 36 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 37 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 39 1 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.01 0.02 0.01 40 1 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.03 41 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 42 1 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.00 0.00 0.02 43 1 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 44 1 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 45 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 46 1 0.01 -0.01 -0.00 -0.01 0.02 -0.01 -0.01 0.02 -0.02 47 1 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 48 1 0.00 -0.01 -0.00 0.00 0.01 0.01 0.01 0.02 0.01 49 6 0.01 0.02 -0.07 -0.04 -0.07 0.22 0.02 0.01 -0.06 50 1 0.01 0.02 -0.08 -0.01 -0.11 0.26 0.01 0.01 -0.07 51 6 -0.01 0.03 -0.00 0.06 -0.10 -0.01 -0.01 0.04 -0.02 52 1 -0.01 0.01 0.01 0.06 -0.09 -0.04 0.00 -0.01 0.01 53 6 0.02 -0.02 -0.03 -0.08 0.09 0.09 0.01 -0.02 -0.00 54 1 0.02 -0.02 -0.02 0.01 0.01 -0.04 0.02 -0.03 -0.01 55 6 -0.00 0.03 -0.02 0.02 -0.06 0.06 -0.00 0.01 -0.01 56 6 0.02 0.00 -0.06 0.01 0.04 -0.08 0.00 -0.01 0.01 57 1 0.01 -0.14 0.23 -0.01 -0.16 0.28 0.00 0.02 -0.03 58 1 -0.04 0.07 0.26 0.06 0.04 0.28 -0.01 -0.00 -0.02 59 1 -0.16 0.01 0.22 -0.17 -0.11 0.18 0.01 0.01 -0.01 60 6 -0.04 -0.08 0.01 -0.02 -0.04 -0.02 0.00 0.00 0.00 61 1 0.29 0.23 -0.09 0.22 0.08 0.09 -0.02 0.00 -0.02 62 1 0.03 0.34 -0.06 -0.01 0.27 0.02 -0.00 -0.03 0.00 63 1 0.10 0.29 0.12 0.13 0.13 0.05 -0.02 -0.00 -0.00 64 6 0.07 -0.01 0.04 0.05 -0.00 -0.00 -0.00 -0.00 0.00 65 1 -0.24 -0.10 -0.26 -0.20 -0.18 -0.03 0.02 0.02 -0.01 66 1 -0.30 0.05 -0.02 -0.15 -0.04 -0.04 0.01 0.02 0.01 67 1 -0.27 0.17 -0.15 -0.25 0.16 -0.02 0.02 -0.02 0.01 68 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 69 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 70 1 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 71 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 72 1 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 73 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 74 1 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 75 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 76 1 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.00 77 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 78 1 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 79 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 166 167 168 A A A Frequencies -- 1443.3466 1455.0125 1460.0293 Red. masses -- 3.3777 1.0470 1.0513 Frc consts -- 4.1458 1.3059 1.3203 IR Inten -- 170.3045 0.6358 0.8748 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 16 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 16 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 6 7 -0.01 -0.02 0.06 0.00 0.00 -0.00 -0.00 -0.00 0.01 7 7 -0.02 -0.03 0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 -0.06 -0.10 -0.11 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 7 -0.12 -0.13 -0.10 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 10 7 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 11 7 0.01 -0.03 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 5 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 6 0.02 0.03 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 -0.03 0.01 -0.06 0.00 0.00 0.00 -0.00 0.00 -0.01 15 1 0.00 -0.07 0.17 0.00 0.01 -0.01 0.00 -0.01 0.02 16 6 0.05 0.03 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 17 1 -0.16 -0.11 0.03 0.01 0.01 -0.00 -0.02 -0.02 0.00 18 6 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.00 19 6 0.00 0.00 0.00 -0.02 0.03 -0.01 0.02 -0.02 0.01 20 1 0.00 -0.00 -0.01 0.16 -0.23 -0.20 -0.21 0.24 0.16 21 1 -0.00 -0.00 0.00 0.06 0.18 0.18 -0.12 -0.18 -0.09 22 1 -0.00 -0.01 0.00 -0.01 -0.35 0.18 0.06 0.29 -0.13 23 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 24 1 -0.01 -0.01 -0.03 -0.14 -0.01 -0.14 0.19 -0.01 0.16 25 1 0.00 0.02 -0.01 0.03 0.16 -0.12 -0.05 -0.16 0.14 26 1 -0.00 0.00 0.01 -0.01 0.01 0.11 0.05 0.02 -0.13 27 6 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 28 1 -0.01 0.03 0.05 -0.05 0.07 0.11 0.04 -0.09 -0.17 29 1 0.01 0.04 -0.01 0.11 0.12 0.03 -0.12 -0.15 -0.02 30 1 -0.01 -0.03 0.02 0.05 -0.07 -0.03 -0.04 0.12 0.01 31 6 0.11 0.15 0.15 0.00 0.00 0.00 0.01 0.00 0.00 32 6 -0.02 0.09 0.16 -0.00 0.00 0.00 -0.00 0.00 0.01 33 1 -0.08 -0.32 -0.45 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 34 6 0.13 0.03 -0.06 0.01 0.00 -0.00 0.01 0.00 -0.00 35 1 -0.52 -0.26 0.05 -0.02 -0.01 0.00 -0.02 -0.02 0.01 36 6 0.01 0.01 0.03 0.00 -0.01 0.00 0.00 -0.00 0.00 37 6 0.01 0.00 -0.01 0.00 -0.03 -0.01 0.01 -0.03 -0.00 38 1 0.00 -0.01 0.03 -0.10 0.21 -0.25 -0.11 0.20 -0.20 39 1 -0.04 -0.00 0.01 0.13 0.35 0.09 0.12 0.29 0.06 40 1 -0.00 -0.01 0.03 -0.07 -0.10 0.22 -0.09 -0.09 0.14 41 6 0.01 0.00 -0.01 -0.00 0.02 0.01 -0.01 0.02 0.01 42 1 -0.03 0.01 0.09 0.13 -0.08 -0.18 0.17 -0.13 -0.20 43 1 -0.03 -0.00 -0.05 0.05 0.01 0.11 0.12 0.04 0.10 44 1 0.03 0.06 0.01 -0.12 -0.16 -0.10 -0.16 -0.13 -0.12 45 6 0.01 0.00 0.01 0.01 0.01 -0.01 0.01 0.00 -0.01 46 1 -0.02 0.08 -0.12 0.03 -0.06 0.12 0.03 -0.08 0.17 47 1 -0.03 -0.08 -0.02 -0.02 0.08 -0.03 -0.03 0.12 -0.04 48 1 0.06 0.08 0.01 -0.14 -0.07 0.04 -0.17 -0.09 0.06 49 6 -0.00 0.02 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 50 1 0.04 -0.04 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 51 6 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 52 1 0.00 -0.02 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 53 6 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 54 1 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 55 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 56 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 57 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 58 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 59 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 60 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 61 1 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 62 1 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 63 1 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 64 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 65 1 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 66 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 67 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 68 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 69 6 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 70 1 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 71 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 72 1 0.02 0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 73 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 74 1 -0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 75 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 76 1 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 77 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 78 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 79 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 169 170 171 A A A Frequencies -- 1461.2248 1463.6315 1465.8779 Red. masses -- 1.0463 2.1249 1.0428 Frc consts -- 1.3163 2.6820 1.3202 IR Inten -- 0.0769 19.9893 0.2393 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 16 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 9 7 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 7 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 12 5 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 1 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 1 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 1 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.03 -0.03 -0.01 21 1 0.00 0.00 0.00 0.00 0.01 0.00 0.03 0.02 -0.02 22 1 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.02 -0.00 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 24 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.04 0.01 -0.02 25 1 0.00 0.00 -0.00 0.00 0.01 -0.01 0.02 0.00 -0.02 26 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.02 0.01 27 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.04 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 30 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.00 31 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.01 0.02 -0.00 -0.00 -0.01 34 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 35 1 0.00 0.00 -0.00 0.02 0.01 -0.00 -0.01 -0.00 0.00 36 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 37 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 38 1 0.00 -0.00 0.00 0.00 -0.01 0.01 0.04 -0.08 0.10 39 1 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.06 -0.14 -0.03 40 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.04 -0.09 41 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.03 0.01 42 1 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.10 -0.22 0.12 43 1 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.39 0.18 -0.26 44 1 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.06 0.43 -0.02 45 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 0.01 -0.01 46 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.13 -0.19 0.15 47 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.23 0.18 -0.21 48 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.40 -0.12 0.19 49 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 50 1 -0.01 0.00 -0.00 0.01 -0.02 -0.01 0.00 -0.00 -0.00 51 6 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 52 1 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 53 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 54 1 -0.01 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 55 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 56 6 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 57 1 0.11 0.08 0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 58 1 0.08 -0.07 -0.05 0.01 -0.00 0.01 -0.00 0.00 0.00 59 1 -0.03 0.04 0.05 -0.00 -0.01 0.00 0.00 -0.00 -0.00 60 6 -0.01 0.00 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 61 1 -0.23 -0.04 -0.21 0.01 0.00 0.01 0.00 -0.00 0.00 62 1 0.19 -0.15 -0.34 -0.01 0.00 0.02 -0.00 0.00 0.00 63 1 0.23 0.12 0.10 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 64 6 0.01 -0.01 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 65 1 -0.27 -0.27 0.05 0.00 0.01 -0.01 0.00 0.00 -0.00 66 1 0.33 0.22 0.09 -0.01 0.00 -0.00 -0.00 0.00 0.00 67 1 -0.25 0.16 0.46 0.01 -0.00 -0.01 0.00 -0.00 -0.00 68 6 0.00 -0.00 0.00 0.01 -0.14 0.01 -0.00 0.00 0.00 69 6 0.00 0.00 -0.00 0.07 0.07 -0.01 -0.00 -0.00 0.00 70 1 -0.00 0.00 -0.00 -0.04 0.14 -0.01 0.00 -0.00 0.00 71 6 -0.00 -0.00 0.00 -0.16 -0.03 0.01 0.00 0.00 -0.00 72 1 0.01 0.00 -0.00 0.36 0.31 -0.02 -0.00 -0.00 0.00 73 6 0.00 -0.00 0.00 0.00 -0.10 0.00 -0.00 0.00 -0.00 74 1 -0.00 0.01 -0.00 -0.02 0.63 -0.03 0.00 -0.00 0.00 75 6 0.00 -0.00 -0.00 0.16 -0.01 -0.00 -0.00 0.00 0.00 76 1 -0.01 0.00 -0.00 -0.35 0.28 -0.00 0.00 -0.00 0.00 77 6 -0.00 0.00 0.00 -0.09 0.05 0.00 0.00 -0.00 -0.00 78 1 0.00 0.00 -0.00 0.10 0.19 -0.01 -0.00 -0.00 0.00 79 16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 172 173 174 A A A Frequencies -- 1467.3591 1469.0636 1469.1772 Red. masses -- 1.0444 1.0408 1.0453 Frc consts -- 1.3250 1.3234 1.3293 IR Inten -- 0.1591 0.0072 0.3403 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 16 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 10 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 11 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 5 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 18 6 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 20 1 -0.11 0.09 0.02 -0.00 0.00 -0.00 -0.07 0.04 -0.02 21 1 -0.09 -0.08 0.02 -0.00 -0.00 0.00 -0.07 -0.03 0.08 22 1 0.05 0.07 -0.00 0.00 -0.00 0.00 0.06 -0.01 0.04 23 6 0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 1 -0.07 0.16 0.14 0.00 -0.00 0.00 0.05 -0.02 0.02 25 1 0.15 -0.36 0.09 -0.00 -0.00 0.00 -0.02 0.00 0.02 26 1 -0.26 -0.28 -0.16 0.00 0.00 -0.00 0.04 0.03 -0.01 27 6 -0.03 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 28 1 -0.23 0.18 0.12 -0.00 -0.00 -0.00 -0.02 -0.01 -0.07 29 1 0.40 0.29 0.18 -0.00 -0.00 0.00 0.00 -0.03 0.02 30 1 0.33 -0.13 -0.25 0.00 0.00 -0.00 0.03 0.04 -0.04 31 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 32 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 33 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 34 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 35 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.02 -0.01 36 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 37 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.02 38 1 -0.00 0.01 -0.01 0.01 -0.01 -0.01 0.25 -0.25 -0.12 39 1 0.01 0.01 0.00 -0.01 0.01 0.01 -0.18 0.25 0.17 40 1 -0.00 -0.00 0.01 0.01 0.00 0.01 0.37 0.10 0.36 41 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 42 1 0.00 0.01 -0.01 -0.00 0.01 0.00 -0.12 0.14 0.06 43 1 -0.01 -0.01 0.02 -0.01 -0.00 0.00 -0.18 -0.08 0.02 44 1 -0.00 -0.02 -0.00 0.00 -0.00 0.00 0.10 -0.05 0.07 45 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.01 0.02 46 1 -0.01 0.01 -0.00 0.01 -0.00 -0.01 0.16 -0.11 -0.24 47 1 0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.31 -0.09 -0.24 48 1 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.18 0.08 0.16 49 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 50 1 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 51 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 52 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 53 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 54 1 0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 55 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 56 6 -0.00 0.00 0.00 0.02 0.02 0.01 -0.00 -0.00 -0.00 57 1 0.00 0.00 -0.00 -0.32 -0.17 -0.14 0.01 0.01 0.01 58 1 0.00 -0.00 0.00 -0.12 0.11 0.18 0.00 -0.00 -0.01 59 1 -0.00 -0.00 0.00 0.11 -0.23 -0.17 -0.00 0.01 0.01 60 6 0.00 -0.00 -0.00 -0.02 0.01 -0.01 0.00 -0.00 0.00 61 1 0.00 0.00 -0.00 0.01 -0.14 0.30 -0.00 0.00 -0.01 62 1 -0.00 -0.00 0.00 0.06 0.17 -0.11 -0.00 -0.01 0.00 63 1 -0.00 0.00 -0.00 0.28 -0.25 -0.01 -0.01 0.01 0.00 64 6 -0.00 -0.00 0.00 0.00 -0.03 -0.00 -0.00 0.00 0.00 65 1 0.00 0.00 -0.00 -0.01 0.15 -0.32 0.00 -0.01 0.01 66 1 -0.00 0.00 0.00 -0.09 0.43 0.09 0.00 -0.02 -0.00 67 1 0.00 -0.00 -0.00 0.09 -0.06 0.25 -0.00 0.00 -0.01 68 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 69 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 70 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 71 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 72 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 73 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 74 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 75 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 76 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 77 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 78 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 79 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 175 176 177 A A A Frequencies -- 1475.0883 1475.7395 1482.7057 Red. masses -- 1.0458 1.0427 1.0698 Frc consts -- 1.3407 1.3380 1.3856 IR Inten -- 1.7220 1.3191 5.0134 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 16 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 16 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 8 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 10 7 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 7 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 5 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 15 1 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.01 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 0.00 0.00 -0.00 -0.02 -0.03 -0.00 -0.00 -0.01 -0.00 18 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.03 0.03 -0.02 19 6 0.00 0.00 -0.00 0.02 0.01 -0.03 -0.01 0.01 0.01 20 1 -0.00 0.00 -0.00 -0.25 0.10 -0.15 0.20 -0.21 -0.12 21 1 -0.00 -0.00 0.00 -0.28 -0.06 0.40 0.16 0.17 0.01 22 1 0.00 -0.00 0.00 0.25 -0.18 0.23 -0.12 -0.20 0.04 23 6 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.01 0.02 -0.02 24 1 0.00 -0.00 0.00 0.17 -0.13 -0.01 0.32 0.01 0.32 25 1 -0.00 -0.00 0.00 -0.13 0.15 0.03 -0.10 -0.32 0.28 26 1 0.00 0.00 -0.00 0.21 0.21 0.03 0.08 0.00 -0.28 27 6 -0.00 -0.00 0.00 -0.01 -0.01 0.03 0.02 -0.01 0.01 28 1 -0.00 0.00 -0.00 -0.15 -0.02 -0.28 -0.00 -0.02 -0.04 29 1 0.00 -0.00 0.00 0.12 -0.06 0.13 -0.07 -0.03 -0.04 30 1 0.00 0.00 -0.00 0.21 0.19 -0.23 -0.04 0.05 0.03 31 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 34 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 36 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.02 -0.02 -0.01 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 38 1 -0.00 0.00 0.00 -0.04 0.03 0.04 -0.10 0.16 -0.10 39 1 0.00 -0.00 -0.00 0.03 -0.08 -0.05 0.12 0.10 -0.01 40 1 -0.00 -0.00 -0.00 -0.07 -0.01 -0.08 -0.13 -0.07 0.02 41 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 42 1 -0.00 -0.00 0.00 -0.02 -0.02 0.08 -0.16 0.10 0.22 43 1 0.00 0.00 -0.00 0.05 0.03 -0.08 -0.09 -0.02 -0.15 44 1 0.00 0.00 0.00 0.03 0.11 0.03 0.17 0.17 0.14 45 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 46 1 -0.00 0.00 0.00 -0.03 0.03 0.03 0.02 -0.02 0.01 47 1 0.00 0.00 0.00 0.06 0.00 0.05 -0.02 -0.00 -0.01 48 1 0.00 -0.00 -0.00 0.05 -0.01 -0.04 -0.02 -0.02 0.00 49 6 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 50 1 0.02 -0.03 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 51 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 52 1 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 53 6 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 54 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 55 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 56 6 0.02 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 57 1 0.01 -0.14 0.22 0.00 0.00 -0.00 -0.00 0.00 -0.00 58 1 -0.36 0.19 -0.15 0.00 -0.00 0.00 0.00 -0.00 0.00 59 1 0.05 0.42 -0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.00 60 6 -0.03 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 61 1 -0.14 -0.16 0.16 0.00 0.00 -0.00 -0.00 0.00 -0.00 62 1 0.18 0.08 -0.32 -0.00 -0.00 0.00 0.00 -0.00 -0.00 63 1 0.41 -0.15 0.06 -0.00 0.00 -0.00 -0.00 0.00 0.00 64 6 -0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 65 1 0.07 -0.01 0.15 -0.00 0.00 -0.00 -0.00 -0.00 0.00 66 1 -0.03 -0.26 -0.06 -0.00 0.01 0.00 0.00 0.00 0.00 67 1 0.00 -0.00 -0.24 -0.00 0.00 0.00 -0.00 0.00 0.00 68 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 69 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 70 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 71 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 72 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 73 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 74 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 75 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 76 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 77 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 78 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 79 16 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 178 179 180 A A A Frequencies -- 1484.4361 1491.5241 1493.2539 Red. masses -- 1.0769 1.0946 1.0806 Frc consts -- 1.3981 1.4347 1.4196 IR Inten -- 0.5407 7.4625 8.9952 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 16 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 16 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.02 -0.01 0.01 10 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 11 7 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 -0.00 -0.00 12 5 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 13 6 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.02 -0.02 0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 19 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 -0.12 0.15 0.10 -0.00 0.00 0.00 0.01 -0.01 -0.01 21 1 -0.09 -0.11 -0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 1 0.06 0.17 -0.06 0.00 0.00 -0.00 -0.01 -0.01 0.00 23 6 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 1 -0.22 0.02 -0.19 -0.00 -0.00 -0.00 0.04 -0.03 0.01 25 1 0.09 0.16 -0.18 -0.00 0.00 -0.00 -0.03 0.02 0.02 26 1 -0.09 -0.04 0.16 0.00 0.00 0.00 0.04 0.04 -0.00 27 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 28 1 0.03 0.00 0.04 -0.00 0.00 0.00 -0.01 0.02 0.02 29 1 0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.03 0.01 30 1 -0.01 -0.04 0.02 0.00 -0.00 -0.00 0.02 -0.02 -0.01 31 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 32 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 33 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 34 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 35 1 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.04 0.01 36 6 0.03 -0.04 -0.02 0.00 -0.00 -0.00 0.03 0.03 -0.05 37 6 0.00 -0.02 0.01 0.00 -0.00 0.00 -0.02 0.01 0.01 38 1 -0.16 0.26 -0.18 -0.00 0.00 -0.00 0.10 -0.15 0.07 39 1 0.20 0.19 -0.01 0.00 0.00 -0.00 -0.07 -0.13 -0.01 40 1 -0.21 -0.12 0.05 -0.00 -0.00 0.00 0.12 0.09 -0.08 41 6 0.01 -0.02 -0.02 0.00 -0.00 -0.00 0.02 0.01 -0.00 42 1 -0.25 0.17 0.32 -0.00 0.00 0.00 -0.13 0.21 -0.02 43 1 -0.18 -0.04 -0.20 -0.00 -0.00 -0.00 -0.29 -0.13 0.10 44 1 0.26 0.21 0.21 0.00 0.00 0.00 0.12 -0.22 0.08 45 6 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.04 46 1 0.04 -0.05 0.04 -0.00 -0.00 0.00 -0.04 -0.11 0.53 47 1 -0.03 0.03 -0.02 0.00 0.00 0.00 0.15 0.41 0.07 48 1 -0.06 -0.05 0.01 -0.00 -0.00 -0.00 -0.26 -0.29 0.01 49 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 50 1 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 51 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 52 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 53 6 -0.00 -0.00 0.00 0.01 -0.00 -0.02 0.00 -0.00 0.00 54 1 0.00 -0.00 -0.00 -0.03 0.03 0.03 0.00 -0.00 -0.00 55 6 -0.00 -0.00 0.00 0.02 0.03 -0.06 0.00 0.00 0.00 56 6 -0.00 -0.00 -0.00 0.00 -0.00 0.03 0.00 0.00 -0.00 57 1 0.01 0.00 0.00 -0.08 -0.02 -0.07 -0.01 -0.00 -0.00 58 1 0.00 -0.00 -0.00 -0.04 0.02 0.01 -0.00 0.00 0.00 59 1 -0.00 0.00 0.00 0.06 -0.04 -0.07 0.00 -0.00 -0.00 60 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.03 -0.00 -0.00 0.00 61 1 -0.00 -0.00 0.00 0.24 -0.03 0.37 -0.00 0.00 -0.01 62 1 0.00 0.00 -0.00 -0.14 0.28 0.24 0.00 -0.00 -0.00 63 1 0.00 -0.00 0.00 -0.07 -0.31 -0.10 0.00 0.01 0.00 64 6 0.00 -0.00 0.00 0.01 0.02 -0.02 -0.00 0.00 0.00 65 1 0.00 0.00 -0.01 -0.20 -0.32 0.29 0.00 0.00 0.00 66 1 -0.00 0.01 0.00 0.34 -0.21 0.00 -0.00 -0.00 -0.00 67 1 0.00 -0.00 0.00 -0.28 0.18 0.09 0.00 -0.00 -0.00 68 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 70 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 71 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 72 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 73 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 74 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 75 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 76 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 77 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 78 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 79 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 181 182 183 A A A Frequencies -- 1493.9321 1496.3295 1503.5162 Red. masses -- 1.0626 1.0786 1.0672 Frc consts -- 1.3973 1.4229 1.4214 IR Inten -- 4.2416 3.8502 7.7162 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 16 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 16 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 7 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 5 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 15 1 0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 17 1 0.00 0.00 -0.00 0.05 0.05 -0.01 0.00 0.01 0.00 18 6 -0.00 0.00 -0.00 -0.03 -0.04 -0.04 0.01 0.00 -0.01 19 6 -0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 -0.00 20 1 0.00 -0.00 -0.00 -0.09 0.09 0.03 -0.07 0.03 -0.03 21 1 0.00 0.00 0.00 -0.06 -0.10 -0.05 -0.06 -0.02 0.06 22 1 -0.00 -0.00 0.00 0.00 0.10 -0.05 0.05 -0.01 0.04 23 6 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.00 0.00 0.00 24 1 0.00 -0.00 0.00 0.29 -0.18 0.03 -0.02 0.03 0.02 25 1 -0.00 -0.00 0.00 -0.22 0.17 0.12 0.03 -0.05 0.00 26 1 0.00 0.00 -0.00 0.31 0.29 -0.02 -0.04 -0.04 -0.03 27 6 0.00 -0.00 0.00 -0.01 -0.00 -0.03 0.00 0.00 -0.01 28 1 -0.00 0.00 0.00 0.02 0.18 0.47 0.07 -0.01 0.09 29 1 -0.00 0.00 -0.00 0.14 0.32 -0.04 -0.06 0.02 -0.06 30 1 -0.00 -0.00 0.00 -0.02 -0.39 0.13 -0.08 -0.06 0.09 31 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 34 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.01 36 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.02 -0.03 37 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 38 1 0.00 -0.00 0.00 -0.02 0.03 -0.01 0.18 -0.16 -0.16 39 1 -0.00 -0.00 -0.00 0.02 0.02 -0.00 -0.14 0.24 0.16 40 1 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.25 0.05 0.30 41 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 42 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.03 -0.10 0.13 43 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.18 0.09 -0.20 44 1 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.02 0.28 0.01 45 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.01 46 1 -0.00 -0.00 0.01 0.01 0.00 -0.05 -0.18 0.15 0.22 47 1 0.00 0.01 0.00 -0.03 -0.04 -0.02 0.34 0.06 0.26 48 1 -0.00 -0.00 0.00 0.01 0.03 0.01 0.23 -0.11 -0.20 49 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 50 1 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 51 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 52 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 53 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 54 1 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 55 6 -0.04 -0.03 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 56 6 -0.03 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 57 1 0.45 0.27 0.15 -0.00 -0.00 0.00 0.00 0.00 0.00 58 1 0.26 -0.20 -0.27 -0.00 0.00 -0.00 -0.00 0.00 -0.00 59 1 -0.19 0.23 0.28 0.00 0.00 -0.00 -0.00 0.00 0.00 60 6 -0.00 0.02 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 61 1 0.08 -0.09 0.30 0.00 0.00 -0.00 0.00 0.00 -0.00 62 1 -0.02 0.19 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 63 1 0.09 -0.26 -0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 64 6 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 65 1 0.00 0.09 -0.19 -0.00 0.00 -0.00 0.00 0.00 -0.00 66 1 -0.10 0.21 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 67 1 0.07 -0.04 0.10 -0.00 -0.00 0.00 0.00 -0.00 0.00 68 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 69 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 70 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 71 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 72 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 73 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 74 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 75 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 76 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 77 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 78 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 79 16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 184 185 186 A A A Frequencies -- 1508.7038 1508.7843 1525.3668 Red. masses -- 1.0646 1.0730 2.1227 Frc consts -- 1.4277 1.4392 2.9100 IR Inten -- 15.5501 3.3697 0.3816 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 16 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 7 0.00 -0.00 -0.00 -0.01 0.02 0.00 0.00 -0.00 -0.00 12 5 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.00 0.00 13 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 -0.00 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 0.01 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.04 0.02 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 19 6 0.01 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.25 0.08 -0.16 -0.03 0.01 -0.02 0.00 -0.00 0.00 21 1 -0.24 -0.05 0.35 -0.03 -0.01 0.05 0.00 0.00 -0.00 22 1 0.25 -0.15 0.21 0.03 -0.02 0.03 -0.00 0.00 -0.00 23 6 -0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 24 1 -0.07 0.10 0.08 -0.01 0.01 0.01 -0.00 0.00 -0.00 25 1 0.12 -0.20 0.01 0.02 -0.03 0.00 0.00 0.00 -0.00 26 1 -0.15 -0.16 -0.10 -0.02 -0.02 -0.01 -0.00 -0.00 0.00 27 6 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 0.22 -0.05 0.24 0.03 -0.01 0.03 -0.00 0.00 0.00 29 1 -0.23 0.02 -0.18 -0.03 0.00 -0.02 0.00 0.00 0.00 30 1 -0.27 -0.14 0.28 -0.04 -0.02 0.04 0.00 -0.00 -0.00 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 38 1 -0.04 0.02 0.07 -0.01 0.00 0.01 0.00 -0.00 -0.00 39 1 0.03 -0.11 -0.05 0.00 -0.02 -0.01 -0.00 0.00 0.00 40 1 -0.06 -0.00 -0.10 -0.01 -0.00 -0.01 0.00 0.00 0.00 41 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.01 0.03 -0.04 -0.00 0.00 -0.01 -0.00 -0.00 0.00 43 1 -0.05 -0.02 0.05 -0.01 -0.00 0.01 0.00 0.00 -0.00 44 1 0.00 -0.07 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 45 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 1 0.04 -0.04 -0.04 0.01 -0.01 -0.00 -0.00 0.00 0.00 47 1 -0.07 -0.00 -0.06 -0.01 0.00 -0.01 0.00 -0.00 0.00 48 1 -0.06 0.02 0.05 -0.01 0.00 0.01 0.00 -0.00 -0.00 49 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 50 1 -0.00 0.00 0.00 0.01 -0.02 -0.00 0.01 -0.01 -0.00 51 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 52 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 53 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 54 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 55 6 -0.00 0.01 0.00 0.03 -0.05 -0.01 -0.00 0.00 0.00 56 6 -0.00 0.00 -0.00 0.02 -0.03 0.01 0.00 -0.00 -0.00 57 1 0.00 0.02 -0.03 -0.02 -0.17 0.26 -0.00 -0.00 0.00 58 1 0.05 -0.03 0.03 -0.40 0.21 -0.20 -0.00 0.00 -0.00 59 1 -0.01 -0.06 0.01 0.09 0.45 -0.07 0.00 0.00 -0.00 60 6 -0.00 -0.00 0.00 0.02 0.00 -0.01 -0.00 0.00 0.00 61 1 -0.02 -0.02 0.01 0.12 0.13 -0.09 -0.00 0.00 -0.00 62 1 0.02 0.01 -0.03 -0.14 -0.07 0.25 0.00 -0.00 -0.00 63 1 0.04 -0.01 0.01 -0.31 0.07 -0.06 0.00 0.00 0.00 64 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 65 1 0.01 -0.00 0.02 -0.09 0.01 -0.16 0.00 0.00 -0.00 66 1 -0.01 -0.04 -0.01 0.06 0.28 0.07 -0.00 0.00 -0.00 67 1 -0.00 0.00 -0.04 0.01 -0.01 0.27 0.00 -0.00 -0.00 68 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.13 0.01 -0.00 69 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.08 0.10 -0.00 70 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.46 -0.18 0.00 71 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.10 -0.12 0.01 72 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.41 0.18 -0.02 73 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.10 0.03 -0.00 74 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.13 -0.06 -0.00 75 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.11 0.09 -0.00 76 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.43 -0.19 -0.00 77 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.10 0.00 78 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.42 0.18 -0.01 79 16 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 187 188 189 A A A Frequencies -- 1583.1845 1599.7575 1606.2502 Red. masses -- 4.0709 4.8425 5.2464 Frc consts -- 6.0117 7.3017 7.9752 IR Inten -- 154.0122 17.2934 4.5724 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 16 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.01 7 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.02 8 7 -0.00 0.01 0.01 -0.01 -0.01 -0.00 0.06 0.06 0.04 9 7 0.01 0.01 0.01 0.01 0.02 0.02 -0.05 -0.07 -0.07 10 7 0.10 -0.15 -0.04 0.09 -0.12 -0.06 0.04 -0.05 -0.03 11 7 0.11 -0.19 -0.01 -0.04 0.10 -0.04 -0.00 0.01 -0.01 12 5 -0.00 0.00 -0.00 -0.01 0.01 0.01 -0.01 -0.00 0.01 13 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 14 6 0.01 0.01 -0.00 0.00 0.00 -0.00 0.04 0.05 -0.07 15 1 0.01 0.00 0.01 0.00 -0.00 0.00 0.08 0.00 0.09 16 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.06 -0.06 0.06 17 1 0.02 0.01 0.01 0.00 -0.00 0.00 0.11 0.04 0.06 18 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 19 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 21 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 28 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 29 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 31 6 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.03 32 6 0.02 0.02 0.01 0.06 0.07 0.05 -0.22 -0.25 -0.21 33 1 0.03 -0.00 -0.03 0.07 -0.03 -0.11 -0.23 0.14 0.42 34 6 -0.03 -0.02 -0.01 -0.08 -0.07 -0.04 0.28 0.24 0.14 35 1 0.06 0.01 -0.03 0.12 0.01 -0.09 -0.41 -0.03 0.32 36 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.03 37 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 38 1 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.03 39 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 40 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 41 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.02 43 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 44 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.02 45 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 46 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.02 0.03 0.02 47 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 48 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 49 6 -0.19 0.32 0.05 -0.04 0.04 0.08 -0.03 0.04 0.03 50 1 0.35 -0.58 -0.09 0.03 -0.13 0.08 0.04 -0.09 0.02 51 6 0.01 0.02 -0.06 -0.18 0.33 -0.01 -0.05 0.09 -0.01 52 1 0.10 -0.23 0.08 0.02 -0.32 0.49 0.02 -0.11 0.14 53 6 -0.08 0.10 0.09 0.18 -0.29 -0.06 0.04 -0.07 -0.01 54 1 0.21 -0.19 -0.32 -0.15 -0.01 0.47 -0.02 -0.02 0.10 55 6 -0.00 0.01 -0.01 0.00 -0.02 0.03 0.00 -0.01 0.01 56 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 57 1 -0.01 -0.02 0.03 -0.00 -0.03 0.05 -0.00 -0.01 0.02 58 1 -0.04 0.03 -0.01 -0.02 0.02 -0.01 -0.01 0.01 -0.00 59 1 0.01 0.04 -0.01 -0.00 0.03 -0.00 -0.00 0.01 -0.00 60 6 -0.01 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 61 1 0.02 0.04 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 62 1 -0.00 -0.03 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 63 1 -0.02 -0.00 0.00 0.01 0.02 -0.00 0.00 0.00 0.00 64 6 -0.01 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 65 1 -0.03 0.01 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 66 1 0.01 0.01 0.01 -0.02 0.00 -0.01 -0.00 0.00 -0.00 67 1 0.02 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 68 6 -0.01 -0.01 0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 69 6 -0.01 0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 70 1 0.02 -0.01 0.00 0.03 -0.01 -0.00 0.01 -0.00 0.00 71 6 0.00 -0.01 0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.00 72 1 -0.00 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 -0.00 73 6 -0.00 0.03 -0.00 -0.00 0.04 -0.00 0.00 0.00 -0.00 74 1 -0.00 -0.05 0.00 -0.00 -0.07 0.00 0.00 -0.00 0.00 75 6 0.01 -0.02 0.00 0.01 -0.02 0.00 -0.00 -0.00 0.00 76 1 -0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 77 6 0.01 0.01 -0.00 0.02 0.02 -0.00 0.00 0.00 0.00 78 1 -0.03 -0.01 0.00 -0.04 -0.02 0.00 -0.00 0.00 -0.00 79 16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 190 191 192 A A A Frequencies -- 1610.7579 1617.8198 1644.3585 Red. masses -- 5.3114 5.2722 5.7053 Frc consts -- 8.1193 8.1303 9.0891 IR Inten -- 3.1345 0.4740 2.1013 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 16 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 16 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 16 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 0.05 0.05 -0.06 0.01 0.00 -0.00 0.00 0.00 -0.00 7 7 -0.02 -0.06 0.08 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.02 0.02 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 9 7 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 10 7 0.01 -0.02 -0.00 -0.02 0.03 0.01 -0.00 -0.00 0.00 11 7 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 12 5 -0.02 -0.00 -0.00 0.01 0.02 -0.00 0.03 0.00 -0.00 13 6 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 14 6 -0.15 -0.22 0.31 -0.00 -0.01 0.01 0.00 0.00 -0.00 15 1 -0.32 -0.00 -0.41 -0.01 0.00 -0.02 0.00 0.00 0.00 16 6 0.22 0.25 -0.25 0.01 0.01 -0.01 -0.00 -0.00 0.00 17 1 -0.46 -0.17 -0.25 -0.01 -0.00 -0.01 0.00 0.00 0.00 18 6 -0.02 0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 22 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 24 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 1 -0.01 0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 28 1 -0.04 0.02 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 1 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 30 1 0.02 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 31 6 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 6 -0.05 -0.06 -0.05 -0.01 -0.01 -0.01 0.00 0.00 0.00 33 1 -0.05 0.04 0.10 -0.01 0.01 0.02 0.00 -0.00 -0.01 34 6 0.06 0.06 0.03 0.01 0.01 0.01 -0.00 -0.00 -0.00 35 1 -0.09 -0.00 0.07 -0.01 0.00 0.01 0.00 -0.00 -0.00 36 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 37 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 41 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 45 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 46 1 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 47 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 49 6 -0.02 0.02 0.01 0.02 -0.03 -0.02 0.00 -0.00 -0.00 50 1 0.02 -0.04 0.00 -0.03 0.06 -0.01 -0.00 0.00 -0.00 51 6 -0.01 0.03 -0.01 0.02 -0.04 0.01 0.00 -0.00 0.00 52 1 0.01 -0.04 0.04 -0.01 0.05 -0.06 -0.00 0.00 -0.00 53 6 0.01 -0.02 0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 54 1 0.00 -0.01 0.01 -0.00 0.02 -0.02 -0.00 0.00 0.00 55 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 56 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 57 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 58 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 59 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 60 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 61 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 62 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 63 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 64 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 65 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 66 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 67 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 68 6 0.00 0.01 0.00 -0.01 -0.25 0.01 -0.21 -0.02 0.01 69 6 0.01 -0.00 -0.00 -0.11 0.15 -0.01 0.31 -0.07 -0.00 70 1 -0.01 0.00 0.00 0.28 -0.05 -0.00 -0.32 0.27 -0.01 71 6 -0.00 0.00 -0.00 -0.04 -0.20 0.01 -0.29 -0.08 0.01 72 1 0.00 0.01 -0.00 0.18 -0.09 -0.00 0.24 0.26 -0.02 73 6 0.00 -0.01 0.00 -0.03 0.38 -0.02 0.14 -0.00 -0.00 74 1 0.00 0.02 -0.00 0.00 -0.52 0.02 0.16 0.03 -0.00 75 6 -0.00 0.01 -0.00 0.08 -0.22 0.01 -0.28 0.07 0.00 76 1 0.01 0.00 -0.00 -0.24 -0.07 0.01 0.24 -0.21 0.00 77 6 -0.00 -0.00 0.00 0.11 0.19 -0.01 0.29 0.10 -0.01 78 1 0.01 0.00 0.00 -0.37 -0.10 0.01 -0.29 -0.25 0.01 79 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 193 194 195 A A A Frequencies -- 3008.7038 3010.6129 3012.1650 Red. masses -- 1.0351 1.0363 1.0361 Frc consts -- 5.5206 5.5339 5.5386 IR Inten -- 49.5755 83.6304 8.6013 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 16 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 16 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 12 5 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 15 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.01 0.01 0.01 20 1 -0.00 -0.00 0.00 0.19 0.27 -0.18 -0.12 -0.18 0.12 21 1 -0.00 0.00 -0.00 0.19 -0.21 0.09 -0.12 0.14 -0.06 22 1 0.00 -0.00 -0.00 -0.22 0.17 0.34 0.14 -0.11 -0.22 23 6 -0.00 0.00 0.00 0.01 -0.01 -0.03 0.01 -0.01 -0.03 24 1 0.00 0.00 -0.00 -0.20 -0.31 0.19 -0.16 -0.25 0.16 25 1 -0.00 -0.00 -0.00 0.32 0.18 0.29 0.26 0.15 0.24 26 1 0.00 -0.00 0.00 -0.21 0.23 -0.09 -0.18 0.19 -0.07 27 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.02 0.00 28 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.16 0.21 -0.09 29 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.18 0.10 0.26 30 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.16 -0.08 -0.20 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 36 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 38 1 0.02 0.02 0.01 -0.06 -0.05 -0.02 0.06 0.05 0.02 39 1 -0.01 0.01 -0.02 0.04 -0.03 0.07 -0.04 0.03 -0.07 40 1 0.01 -0.02 -0.00 -0.02 0.05 0.01 0.02 -0.05 -0.01 41 6 0.02 -0.01 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.01 42 1 -0.42 -0.32 -0.13 0.03 0.02 0.01 -0.06 -0.05 -0.02 43 1 -0.16 0.45 0.10 0.01 -0.03 -0.01 -0.02 0.07 0.01 44 1 0.39 0.01 -0.45 -0.03 -0.00 0.03 0.06 0.00 -0.07 45 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.00 46 1 0.13 0.10 0.03 0.10 0.08 0.02 -0.18 -0.13 -0.04 47 1 -0.10 -0.00 0.13 -0.08 0.00 0.10 0.14 -0.00 -0.18 48 1 -0.10 0.07 -0.17 -0.08 0.06 -0.13 0.14 -0.10 0.23 49 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 50 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 51 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 52 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 53 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 54 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 55 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 56 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 57 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 58 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 59 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 60 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 61 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 62 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 63 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 64 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 65 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 66 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 67 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 68 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 69 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 70 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 71 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 72 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 73 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 74 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 75 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 76 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 77 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 78 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 79 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 196 197 198 A A A Frequencies -- 3013.4239 3013.5216 3015.2715 Red. masses -- 1.0361 1.0350 1.0354 Frc consts -- 5.5431 5.5380 5.5462 IR Inten -- 40.4618 41.2876 22.8229 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 16 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 5 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 0.12 0.16 -0.11 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 1 0.11 -0.12 0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 -0.12 0.10 0.19 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 1 0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 -0.12 -0.16 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 1 0.14 -0.07 -0.20 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 1 0.12 0.06 0.15 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 33 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 35 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 36 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 38 1 0.03 0.03 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 39 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 40 1 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 41 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 -0.12 -0.09 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 -0.05 0.13 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 44 1 0.11 0.00 -0.13 0.00 0.00 -0.00 -0.00 -0.00 0.00 45 6 -0.01 0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 46 1 -0.34 -0.25 -0.08 -0.01 -0.00 -0.00 0.00 0.00 0.00 47 1 0.25 -0.00 -0.33 0.00 -0.00 -0.01 -0.00 0.00 0.00 48 1 0.25 -0.18 0.42 0.00 -0.00 0.01 -0.00 0.00 -0.00 49 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 50 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 51 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 52 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 53 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 54 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 55 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 56 6 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.03 57 1 0.00 -0.00 -0.00 -0.13 0.17 0.08 -0.16 0.21 0.10 58 1 0.00 0.00 -0.00 -0.14 -0.23 0.02 -0.17 -0.28 0.02 59 1 -0.01 0.00 -0.00 0.27 -0.02 0.17 0.32 -0.02 0.20 60 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.02 0.03 -0.00 61 1 0.00 -0.00 -0.00 -0.04 0.06 0.03 0.24 -0.31 -0.17 62 1 -0.00 0.00 -0.00 0.08 -0.01 0.05 -0.42 0.04 -0.25 63 1 -0.00 -0.00 0.00 0.02 0.02 -0.08 -0.09 -0.10 0.45 64 6 0.00 -0.00 0.00 -0.04 0.00 -0.02 0.01 -0.00 0.00 65 1 -0.00 0.00 0.00 0.28 -0.34 -0.20 -0.06 0.07 0.04 66 1 0.00 0.00 -0.01 -0.11 -0.12 0.50 0.02 0.02 -0.10 67 1 -0.00 -0.01 0.00 0.24 0.44 -0.03 -0.05 -0.09 0.01 68 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 69 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 70 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 71 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 72 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 73 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 74 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 75 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 76 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 77 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 78 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 79 16 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 199 200 201 A A A Frequencies -- 3016.6305 3018.2439 3028.6213 Red. masses -- 1.0371 1.0368 1.0379 Frc consts -- 5.5606 5.5650 5.6091 IR Inten -- 45.1550 28.4063 49.0811 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 16 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 5 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 10 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 12 5 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.00 20 1 0.13 0.19 -0.13 -0.00 -0.00 0.00 0.06 0.09 -0.06 21 1 0.14 -0.15 0.07 -0.00 0.00 -0.00 0.06 -0.06 0.03 22 1 -0.15 0.13 0.25 0.00 -0.00 -0.00 -0.04 0.03 0.07 23 6 -0.01 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 0.12 0.18 -0.11 -0.00 -0.00 0.00 0.01 0.01 -0.01 25 1 -0.19 -0.11 -0.17 0.00 0.00 0.00 -0.01 -0.01 -0.01 26 1 0.12 -0.13 0.05 -0.00 0.00 -0.00 0.01 -0.01 0.00 27 6 0.02 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 0.23 0.31 -0.13 -0.00 -0.01 0.00 0.01 0.01 -0.00 29 1 -0.27 0.15 0.39 0.00 -0.00 -0.01 -0.01 0.01 0.01 30 1 -0.25 -0.12 -0.30 0.00 0.00 0.01 -0.01 -0.00 -0.01 31 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 34 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 35 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 36 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 37 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.02 0.03 38 1 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.50 0.45 0.19 39 1 0.03 -0.02 0.05 -0.00 0.00 -0.00 -0.22 0.16 -0.41 40 1 -0.02 0.04 0.01 0.00 -0.00 -0.00 0.18 -0.42 -0.08 41 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.03 0.02 0.01 43 1 -0.01 0.02 0.00 -0.00 0.00 0.00 0.01 -0.04 -0.01 44 1 0.02 0.00 -0.02 0.00 0.00 -0.00 -0.03 -0.00 0.04 45 6 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 46 1 -0.05 -0.04 -0.01 -0.00 -0.00 -0.00 0.03 0.02 0.01 47 1 0.04 -0.00 -0.05 0.00 0.00 -0.00 -0.03 0.00 0.05 48 1 0.04 -0.03 0.06 0.00 -0.00 0.00 -0.04 0.03 -0.06 49 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 50 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 51 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 53 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 54 1 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 55 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 56 6 0.00 0.00 -0.00 0.00 0.01 -0.03 0.00 -0.00 0.00 57 1 -0.00 0.00 0.00 -0.18 0.24 0.11 0.00 -0.00 -0.00 58 1 -0.00 -0.01 0.00 -0.20 -0.32 0.03 0.00 0.00 -0.00 59 1 0.01 -0.00 0.00 0.38 -0.02 0.24 -0.00 0.00 -0.00 60 6 -0.00 -0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.00 61 1 -0.00 0.00 0.00 -0.17 0.23 0.12 0.00 -0.00 -0.00 62 1 0.01 -0.00 0.00 0.31 -0.03 0.18 -0.00 0.00 -0.00 63 1 0.00 0.00 -0.01 0.07 0.07 -0.33 -0.00 -0.00 0.00 64 6 0.00 -0.00 0.00 0.02 -0.00 0.01 -0.00 -0.00 -0.00 65 1 -0.00 0.00 0.00 -0.15 0.18 0.10 0.00 -0.00 -0.00 66 1 0.00 0.00 -0.01 0.05 0.06 -0.26 -0.00 -0.00 0.00 67 1 -0.00 -0.00 0.00 -0.13 -0.23 0.01 0.00 0.00 -0.00 68 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 69 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 70 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 71 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 72 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 73 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 74 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 75 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 76 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 77 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 78 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 79 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 202 203 204 A A A Frequencies -- 3100.8013 3102.2424 3103.3635 Red. masses -- 1.1001 1.1005 1.1003 Frc consts -- 6.2322 6.2403 6.2437 IR Inten -- 38.5344 46.0968 30.8082 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 16 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 11 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 5 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.05 -0.02 0.06 20 1 -0.03 -0.05 0.03 -0.02 -0.03 0.02 0.33 0.49 -0.31 21 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.05 0.04 22 1 -0.03 0.02 0.04 -0.02 0.02 0.03 0.29 -0.25 -0.48 23 6 -0.07 -0.06 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 24 1 0.33 0.52 -0.34 -0.01 -0.01 0.01 0.02 0.03 -0.02 25 1 0.46 0.26 0.43 -0.01 -0.00 -0.01 0.04 0.02 0.03 26 1 0.05 -0.09 0.02 -0.00 0.00 -0.00 0.01 -0.01 0.00 27 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 28 1 -0.04 -0.06 0.02 0.01 0.01 -0.00 -0.10 -0.13 0.05 29 1 -0.01 0.01 0.02 0.00 -0.00 -0.01 -0.07 0.04 0.11 30 1 -0.03 -0.01 -0.03 0.00 0.00 0.00 -0.01 -0.00 -0.02 31 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 32 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 34 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.02 38 1 0.01 0.01 0.00 0.02 0.01 0.01 -0.13 -0.12 -0.05 39 1 0.01 -0.00 0.01 0.01 -0.01 0.01 -0.07 0.06 -0.14 40 1 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.02 0.00 41 6 0.00 0.00 -0.00 0.08 0.02 -0.03 0.00 0.00 -0.00 42 1 -0.01 -0.01 -0.00 -0.51 -0.39 -0.18 -0.03 -0.02 -0.01 43 1 -0.00 0.00 0.00 -0.03 0.13 0.02 -0.00 0.01 0.00 44 1 -0.01 -0.00 0.01 -0.46 -0.01 0.55 -0.03 -0.00 0.04 45 6 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 46 1 -0.01 -0.00 -0.00 0.06 0.04 0.01 0.10 0.07 0.02 47 1 0.00 0.00 -0.00 0.03 0.00 -0.05 -0.04 0.00 0.04 48 1 -0.00 0.00 -0.01 0.01 -0.01 0.01 0.06 -0.05 0.11 49 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 50 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 51 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 53 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 54 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 55 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 56 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 57 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 58 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 59 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 60 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 61 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 62 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 63 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 64 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 65 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 66 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 67 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 68 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 69 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 70 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 71 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 72 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 73 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 74 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 75 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 76 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 77 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 78 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 79 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 205 206 207 A A A Frequencies -- 3108.6698 3111.4283 3111.8553 Red. masses -- 1.1010 1.1015 1.1007 Frc consts -- 6.2686 6.2828 6.2802 IR Inten -- 51.9969 30.5324 21.4407 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 16 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 5 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 17 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 -0.07 -0.10 0.07 0.00 -0.00 0.00 0.00 0.00 -0.00 21 1 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 -0.06 0.05 0.10 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 27 6 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 28 1 0.04 0.06 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 1 0.04 -0.02 -0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 30 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 36 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 37 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.04 -0.04 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 39 1 -0.03 0.02 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 40 1 0.03 -0.05 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 42 1 0.02 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 43 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 1 0.01 -0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 45 6 -0.04 -0.00 -0.08 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 46 1 0.38 0.29 0.07 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.27 0.01 0.32 -0.00 0.00 0.00 0.00 -0.00 -0.00 48 1 0.35 -0.26 0.57 0.00 -0.00 0.00 -0.00 0.00 -0.00 49 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 50 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 51 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 52 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 53 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 54 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 55 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 56 6 0.00 0.00 0.00 -0.08 -0.02 -0.02 0.03 0.01 0.01 57 1 -0.00 0.00 0.00 0.14 -0.21 -0.10 -0.03 0.05 0.03 58 1 -0.00 -0.00 0.00 0.28 0.50 -0.05 -0.10 -0.17 0.02 59 1 -0.00 0.00 -0.00 0.56 -0.04 0.37 -0.18 0.01 -0.12 60 6 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.04 61 1 0.00 -0.00 -0.00 -0.02 0.03 0.01 0.07 -0.10 -0.04 62 1 -0.00 0.00 -0.00 0.03 -0.00 0.01 -0.16 0.01 -0.09 63 1 0.00 0.00 -0.00 -0.01 -0.02 0.07 0.06 0.07 -0.30 64 6 -0.00 0.00 0.00 0.02 0.01 -0.03 0.04 0.00 -0.07 65 1 0.00 -0.00 -0.00 -0.09 0.12 0.06 -0.28 0.36 0.18 66 1 0.00 0.00 -0.00 -0.05 -0.07 0.28 -0.12 -0.16 0.64 67 1 -0.00 0.00 0.00 -0.07 -0.13 0.00 -0.11 -0.21 -0.01 68 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 69 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 70 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 71 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 72 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 73 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 74 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 75 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 76 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 77 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 78 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 79 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 208 209 210 A A A Frequencies -- 3112.9570 3113.0190 3115.5746 Red. masses -- 1.1018 1.1011 1.1002 Frc consts -- 6.2908 6.2872 6.2921 IR Inten -- 41.4480 97.5392 39.1472 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 16 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 16 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 12 5 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 15 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.01 20 1 0.00 0.01 -0.00 -0.06 -0.09 0.05 0.04 0.05 -0.03 21 1 0.00 -0.00 0.00 -0.04 0.04 -0.02 -0.01 0.01 -0.00 22 1 0.00 -0.00 -0.01 -0.06 0.05 0.10 0.03 -0.03 -0.05 23 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 24 1 0.00 0.00 -0.00 -0.02 -0.03 0.02 -0.00 -0.00 0.00 25 1 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 26 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.01 0.04 0.01 -0.08 0.00 0.00 0.01 28 1 0.02 0.03 -0.01 -0.29 -0.40 0.15 -0.00 -0.00 0.00 29 1 0.03 -0.01 -0.04 -0.40 0.22 0.56 0.03 -0.02 -0.05 30 1 -0.02 -0.01 -0.02 0.24 0.11 0.26 -0.05 -0.02 -0.06 31 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 32 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 33 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 35 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 36 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 37 6 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 38 1 -0.00 -0.00 -0.00 0.05 0.05 0.02 0.11 0.10 0.04 39 1 -0.00 0.00 -0.00 0.03 -0.03 0.06 0.06 -0.05 0.12 40 1 0.00 -0.00 -0.00 -0.01 0.02 0.00 -0.05 0.09 0.01 41 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 42 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.03 -0.02 43 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 44 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.00 0.05 45 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.07 0.03 -0.04 46 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.49 -0.37 -0.13 47 1 0.00 -0.00 -0.00 -0.05 0.00 0.06 -0.43 0.02 0.57 48 1 -0.00 0.00 -0.00 0.03 -0.02 0.05 0.04 -0.01 0.04 49 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 50 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 51 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 52 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 53 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 54 1 -0.00 0.02 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 55 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 56 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.04 0.06 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 58 1 -0.05 -0.09 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 59 1 -0.13 0.01 -0.08 -0.01 0.00 -0.01 -0.00 0.00 -0.00 60 6 -0.03 0.02 -0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 61 1 -0.01 0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 62 1 0.55 -0.04 0.31 0.04 -0.00 0.02 0.00 -0.00 0.00 63 1 -0.14 -0.14 0.63 -0.01 -0.01 0.04 -0.00 -0.00 0.00 64 6 0.02 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 65 1 -0.08 0.10 0.05 -0.01 0.01 0.00 -0.00 0.00 0.00 66 1 -0.04 -0.06 0.24 -0.00 -0.00 0.02 -0.00 -0.00 0.00 67 1 -0.06 -0.12 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 68 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 69 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 70 1 0.00 0.00 -0.00 0.01 0.02 -0.00 -0.03 -0.05 0.00 71 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 72 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 73 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 74 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 75 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 76 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 77 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 78 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 79 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 211 212 213 A A A Frequencies -- 3116.0934 3117.2654 3119.3581 Red. masses -- 1.0866 1.1005 1.1011 Frc consts -- 6.2162 6.3005 6.3125 IR Inten -- 34.8343 43.2303 11.9353 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 16 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 16 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 11 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 5 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 15 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 0.00 -0.00 0.00 -0.01 0.01 -0.03 0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.01 20 1 0.00 0.01 -0.00 0.04 0.06 -0.03 -0.04 -0.06 0.04 21 1 0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 -0.02 0.01 22 1 0.00 -0.00 -0.01 0.03 -0.03 -0.05 -0.03 0.03 0.05 23 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 24 1 0.00 0.00 -0.00 0.03 0.05 -0.03 -0.00 -0.00 0.00 25 1 0.00 0.00 0.00 0.04 0.02 0.04 -0.00 -0.00 -0.00 26 1 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.06 -0.06 -0.04 0.00 0.00 -0.00 28 1 0.01 0.01 -0.01 0.34 0.47 -0.21 -0.03 -0.04 0.02 29 1 0.01 -0.01 -0.01 -0.07 0.02 0.07 -0.01 0.01 0.01 30 1 -0.00 -0.00 0.00 0.46 0.20 0.56 -0.02 -0.01 -0.02 31 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 33 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 37 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 0.02 0.02 38 1 0.01 0.01 0.00 -0.04 -0.04 -0.02 -0.19 -0.17 -0.07 39 1 0.00 -0.00 0.01 -0.02 0.02 -0.04 -0.09 0.08 -0.17 40 1 -0.00 0.01 0.00 0.01 -0.02 -0.00 0.08 -0.17 -0.03 41 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.08 -0.04 42 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.32 0.23 0.10 43 1 -0.00 0.00 0.00 -0.01 0.02 0.00 -0.26 0.71 0.14 44 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.17 -0.02 0.19 45 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 46 1 -0.03 -0.02 -0.01 -0.05 -0.04 -0.01 -0.08 -0.06 -0.02 47 1 -0.03 0.00 0.03 -0.03 0.00 0.04 -0.03 0.00 0.03 48 1 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.02 0.02 -0.04 49 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 50 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 51 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 52 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 53 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 54 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 55 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 56 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 57 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 58 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 59 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 60 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 61 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 62 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 63 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 64 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 65 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 66 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 67 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 68 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 69 6 -0.04 -0.07 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 70 1 0.45 0.86 -0.05 -0.01 -0.01 0.00 -0.00 -0.00 0.00 71 6 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 72 1 0.12 -0.19 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 73 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 74 1 -0.05 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 75 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 76 1 0.02 0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 77 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 78 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 79 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 214 215 216 A A A Frequencies -- 3120.2077 3121.3094 3121.5293 Red. masses -- 1.1011 1.0977 1.1024 Frc consts -- 6.3163 6.3012 6.3291 IR Inten -- 42.7762 100.0082 8.7128 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 16 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 16 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 5 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 15 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 -0.00 20 1 -0.00 -0.00 0.00 0.08 0.12 -0.07 -0.01 -0.02 0.01 21 1 -0.00 0.00 -0.00 -0.05 0.05 -0.02 0.01 -0.01 0.00 22 1 0.00 -0.00 -0.00 0.05 -0.05 -0.09 -0.01 0.01 0.02 23 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 26 1 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 27 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 28 1 -0.00 -0.00 0.00 0.04 0.05 -0.02 -0.01 -0.01 0.00 29 1 -0.00 0.00 0.00 0.02 -0.01 -0.02 -0.00 0.00 0.00 30 1 -0.00 -0.00 -0.00 0.02 0.01 0.02 -0.00 -0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 34 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 35 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 36 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 6 -0.00 -0.00 -0.00 -0.04 -0.04 -0.05 0.01 0.01 0.01 38 1 0.00 0.00 0.00 0.41 0.36 0.15 -0.07 -0.06 -0.03 39 1 0.00 -0.00 0.00 0.20 -0.17 0.39 -0.03 0.03 -0.07 40 1 -0.00 0.00 0.00 -0.17 0.33 0.06 0.03 -0.06 -0.01 41 6 0.00 -0.00 -0.00 0.00 -0.04 -0.01 -0.00 0.01 0.00 42 1 0.00 0.00 0.00 0.17 0.12 0.05 -0.03 -0.02 -0.01 43 1 -0.00 0.00 0.00 -0.12 0.32 0.06 0.02 -0.06 -0.01 44 1 -0.00 -0.00 0.00 -0.06 -0.01 0.06 0.01 0.00 -0.01 45 6 0.00 0.00 -0.00 -0.02 -0.01 -0.00 0.00 0.00 0.00 46 1 0.00 0.00 -0.00 0.16 0.12 0.04 -0.03 -0.02 -0.01 47 1 -0.00 0.00 0.00 0.07 -0.00 -0.09 -0.01 0.00 0.02 48 1 0.00 -0.00 0.00 0.03 -0.03 0.06 -0.01 0.00 -0.01 49 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 50 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 51 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 52 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 53 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 54 1 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 55 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 56 6 0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 0.02 0.00 57 1 0.02 -0.03 -0.01 0.02 -0.02 -0.01 0.12 -0.15 -0.07 58 1 -0.05 -0.09 0.01 -0.01 -0.01 0.00 -0.06 -0.09 0.01 59 1 -0.05 0.01 -0.03 0.01 0.00 0.01 0.05 0.00 0.03 60 6 0.07 -0.05 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.01 61 1 -0.45 0.62 0.32 -0.00 0.01 0.00 -0.04 0.05 0.03 62 1 -0.35 0.02 -0.22 0.00 -0.00 0.00 0.01 -0.00 0.01 63 1 -0.05 -0.08 0.30 -0.00 -0.00 0.01 -0.01 -0.02 0.07 64 6 0.01 0.01 -0.01 -0.00 -0.02 -0.00 -0.00 -0.09 -0.01 65 1 -0.00 0.00 -0.00 -0.06 0.07 0.04 -0.35 0.42 0.24 66 1 -0.02 -0.02 0.10 0.00 0.00 -0.02 0.03 0.01 -0.13 67 1 -0.05 -0.09 0.00 0.06 0.11 -0.01 0.35 0.62 -0.03 68 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 69 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 70 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 71 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 72 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 73 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 74 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 75 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 76 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 77 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 78 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 79 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 217 218 219 A A A Frequencies -- 3128.6368 3132.7328 3134.9498 Red. masses -- 1.1006 1.1010 1.1005 Frc consts -- 6.3471 6.3664 6.3723 IR Inten -- 43.8693 9.6936 19.9503 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 16 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 16 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 5 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 -0.00 -0.02 0.03 -0.01 0.04 -0.07 0.02 20 1 -0.00 -0.00 0.00 -0.06 -0.08 0.05 0.17 0.23 -0.16 21 1 -0.00 0.00 -0.00 0.19 -0.21 0.10 -0.53 0.56 -0.27 22 1 -0.00 0.00 0.00 0.05 -0.04 -0.08 -0.13 0.10 0.22 23 6 0.00 -0.00 0.00 0.04 -0.06 0.04 0.01 -0.02 0.02 24 1 -0.00 -0.00 0.00 0.18 0.26 -0.16 0.07 0.10 -0.06 25 1 -0.00 -0.00 -0.00 -0.17 -0.11 -0.15 -0.05 -0.04 -0.05 26 1 -0.00 0.00 -0.00 -0.55 0.59 -0.20 -0.20 0.21 -0.07 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 28 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 -0.01 29 1 -0.00 0.00 0.00 -0.01 0.00 0.01 0.02 -0.01 -0.02 30 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.01 31 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 34 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 35 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 37 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 38 1 -0.00 -0.00 -0.00 0.02 0.02 0.01 -0.04 -0.04 -0.02 39 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 40 1 0.00 -0.00 -0.00 -0.02 0.04 0.01 0.06 -0.12 -0.02 41 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 44 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 45 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 48 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 49 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 50 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 51 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 52 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 53 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 54 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 55 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.02 -0.08 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 57 1 -0.45 0.59 0.29 -0.00 0.00 0.00 0.00 -0.00 -0.00 58 1 0.28 0.44 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 59 1 -0.10 -0.01 -0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 60 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 61 1 -0.04 0.06 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 62 1 -0.04 0.00 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 63 1 -0.00 -0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 64 6 0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 65 1 -0.10 0.12 0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 66 1 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 67 1 0.08 0.14 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 68 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 69 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 70 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 71 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 72 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 73 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 74 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 75 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 76 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 77 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 78 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 79 16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 220 221 222 A A A Frequencies -- 3137.9034 3147.5389 3153.8860 Red. masses -- 1.0845 1.1002 1.0871 Frc consts -- 6.2916 6.4218 6.3712 IR Inten -- 19.8729 14.3651 2.8157 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 16 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 16 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 4 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 16 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 12 5 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 17 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 20 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 21 1 0.00 -0.00 0.00 -0.06 0.06 -0.03 -0.00 0.00 -0.00 22 1 -0.00 0.00 0.00 -0.05 0.05 0.10 0.00 -0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 28 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 34 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 37 6 0.00 0.00 0.00 0.04 -0.07 0.03 -0.00 -0.00 -0.00 38 1 -0.00 -0.00 -0.00 0.04 0.01 0.02 0.00 0.00 0.00 39 1 -0.00 0.00 -0.00 -0.27 0.21 -0.53 0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.31 0.67 0.15 -0.00 0.00 0.00 41 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 43 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 44 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 45 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 47 1 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 48 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 49 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 50 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 51 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 52 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 53 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 54 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 55 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 56 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 57 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 58 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 59 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 60 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 61 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 62 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 63 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 64 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 65 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 66 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 67 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 68 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 69 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 70 1 0.02 0.04 -0.00 0.00 0.00 -0.00 0.08 0.14 -0.01 71 6 0.00 -0.01 0.00 -0.00 0.00 0.00 0.03 -0.04 0.00 72 1 -0.05 0.08 -0.00 0.00 -0.00 0.00 -0.28 0.44 -0.01 73 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.00 0.00 74 1 0.18 0.01 -0.00 0.00 0.00 -0.00 0.66 0.02 -0.02 75 6 0.01 0.03 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.00 76 1 -0.20 -0.38 0.02 -0.00 -0.00 0.00 -0.16 -0.31 0.02 77 6 0.04 -0.06 0.00 0.00 -0.00 0.00 -0.02 0.03 -0.00 78 1 -0.45 0.75 -0.01 -0.00 0.00 -0.00 0.19 -0.31 0.01 79 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 223 224 225 A A A Frequencies -- 3164.6747 3179.7527 3258.6915 Red. masses -- 1.0934 1.0987 1.0943 Frc consts -- 6.4519 6.5451 6.8464 IR Inten -- 75.3660 50.2350 3.4906 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 16 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 16 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 10 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 11 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 5 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.13 -0.04 0.04 34 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 35 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.06 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 37 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 38 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 39 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 40 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 43 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 45 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 47 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 49 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 50 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 51 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.03 -0.07 52 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.43 0.36 0.74 53 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.02 54 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 0.24 -0.21 55 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 56 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 57 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 58 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 59 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 60 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 61 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 62 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 63 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 64 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 65 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 66 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 67 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 68 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 69 6 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 70 1 0.06 0.11 -0.01 -0.04 -0.07 0.00 0.00 0.00 -0.00 71 6 0.03 -0.05 0.00 -0.02 0.04 -0.00 0.00 0.00 -0.00 72 1 -0.35 0.57 -0.02 0.24 -0.39 0.01 -0.00 0.00 0.00 73 6 0.01 0.00 -0.00 -0.07 -0.00 0.00 0.00 -0.00 -0.00 74 1 -0.06 -0.01 0.00 0.72 0.03 -0.02 0.00 -0.00 -0.00 75 6 -0.03 -0.05 0.00 -0.02 -0.04 0.00 -0.00 -0.00 0.00 76 1 0.31 0.60 -0.03 0.22 0.43 -0.02 0.00 0.00 0.00 77 6 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 78 1 -0.14 0.22 -0.00 -0.08 0.12 -0.00 0.00 -0.00 -0.00 79 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 226 227 228 A A A Frequencies -- 3262.5948 3265.3804 3290.8647 Red. masses -- 1.0906 1.0910 1.1078 Frc consts -- 6.8400 6.8540 7.0688 IR Inten -- 4.6737 4.6316 0.8924 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 16 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 5 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 0.00 -0.07 -0.04 -0.00 -0.00 -0.00 0.00 15 1 -0.02 -0.01 -0.00 0.78 0.40 0.03 0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 0.01 -0.01 0.04 -0.00 0.00 -0.00 17 1 0.00 -0.00 0.01 -0.14 0.14 -0.43 0.00 -0.00 0.01 18 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 22 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 32 6 -0.07 -0.02 0.02 -0.00 -0.00 0.00 0.04 0.02 -0.01 33 1 0.79 0.25 -0.23 0.02 0.01 -0.01 -0.44 -0.14 0.12 34 6 0.01 -0.02 -0.03 0.00 -0.00 -0.00 0.00 -0.04 -0.07 35 1 -0.04 0.25 0.41 -0.00 0.01 0.01 -0.06 0.46 0.74 36 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 37 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 38 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 44 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 45 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 -0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.02 -0.00 0.03 48 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 49 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 50 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 51 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 52 1 -0.07 0.05 0.11 0.00 -0.00 -0.00 -0.00 -0.00 0.00 53 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 54 1 -0.01 0.04 -0.04 0.00 -0.00 0.00 0.01 -0.02 0.02 55 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 56 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 57 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 58 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 59 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 60 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 61 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 62 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 63 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 64 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 65 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 68 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 69 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 70 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 71 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 72 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 73 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 74 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 75 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 76 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 77 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 78 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 79 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 229 230 231 A A A Frequencies -- 3293.0337 3294.3770 3296.3106 Red. masses -- 1.0997 1.1078 1.1068 Frc consts -- 7.0258 7.0838 7.0856 IR Inten -- 22.6915 0.9751 4.7569 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 16 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 16 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 11 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 12 5 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.00 -0.00 0.00 15 1 -0.01 -0.00 -0.00 0.42 0.21 0.01 0.01 0.00 0.00 16 6 0.00 -0.00 0.00 -0.02 0.03 -0.08 -0.00 0.00 -0.00 17 1 -0.00 0.00 -0.01 0.24 -0.26 0.80 0.00 -0.00 0.01 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 20 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 24 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 26 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 29 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 1 -0.00 -0.00 -0.00 0.02 0.01 0.02 0.00 0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 32 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 34 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 0.00 -0.01 -0.02 0.00 -0.00 -0.01 -0.00 0.01 0.01 36 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 37 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 38 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 42 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 44 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 45 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 46 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 48 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 49 6 0.01 0.02 -0.07 0.00 0.00 -0.00 0.01 0.01 -0.05 50 1 -0.16 -0.21 0.78 -0.00 -0.00 0.00 -0.11 -0.14 0.53 51 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.02 52 1 -0.08 0.06 0.13 -0.00 0.00 0.00 0.13 -0.11 -0.22 53 6 -0.01 0.04 -0.03 -0.00 0.00 -0.00 0.02 -0.05 0.05 54 1 0.11 -0.39 0.34 0.00 -0.01 0.01 -0.16 0.57 -0.50 55 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 56 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 57 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 58 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 59 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 60 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 61 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 62 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 63 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.02 64 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 65 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 66 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 67 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 68 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 69 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 70 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 71 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 72 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 73 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 74 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 75 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 76 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 77 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 78 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 79 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 28 and mass 57.93535 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 16 and mass 31.97207 Atom 5 has atomic number 16 and mass 31.97207 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 5 and mass 11.00931 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 6 and mass 12.00000 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 6 and mass 12.00000 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 6 and mass 12.00000 Atom 54 has atomic number 1 and mass 1.00783 Atom 55 has atomic number 6 and mass 12.00000 Atom 56 has atomic number 6 and mass 12.00000 Atom 57 has atomic number 1 and mass 1.00783 Atom 58 has atomic number 1 and mass 1.00783 Atom 59 has atomic number 1 and mass 1.00783 Atom 60 has atomic number 6 and mass 12.00000 Atom 61 has atomic number 1 and mass 1.00783 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 1 and mass 1.00783 Atom 64 has atomic number 6 and mass 12.00000 Atom 65 has atomic number 1 and mass 1.00783 Atom 66 has atomic number 1 and mass 1.00783 Atom 67 has atomic number 1 and mass 1.00783 Atom 68 has atomic number 6 and mass 12.00000 Atom 69 has atomic number 6 and mass 12.00000 Atom 70 has atomic number 1 and mass 1.00783 Atom 71 has atomic number 6 and mass 12.00000 Atom 72 has atomic number 1 and mass 1.00783 Atom 73 has atomic number 6 and mass 12.00000 Atom 74 has atomic number 1 and mass 1.00783 Atom 75 has atomic number 6 and mass 12.00000 Atom 76 has atomic number 1 and mass 1.00783 Atom 77 has atomic number 6 and mass 12.00000 Atom 78 has atomic number 1 and mass 1.00783 Atom 79 has atomic number 16 and mass 31.97207 Molecular mass: 676.12863 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99984 0.01755 0.00423 Y -0.01756 0.99984 0.00281 Z -0.00418 -0.00289 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00411 0.00345 0.00297 Rotational constants (GHZ): 0.08565 0.07181 0.06196 Zero-point vibrational energy 1676386.9 (Joules/Mol) 400.66608 (Kcal/Mol) Warning -- explicit consideration of 75 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.20 41.06 51.19 61.19 69.23 (Kelvin) 72.96 78.69 89.09 95.27 100.73 111.43 121.89 126.00 138.71 147.10 154.35 158.77 182.44 197.38 215.64 225.71 249.50 266.53 270.60 273.85 294.40 299.66 317.25 319.37 327.86 331.12 340.06 358.20 360.59 367.15 384.82 393.60 395.97 402.00 405.19 417.08 434.75 442.48 446.40 459.49 475.58 487.32 491.46 509.62 513.40 519.78 526.27 530.57 541.86 562.24 566.49 582.57 587.73 593.85 605.86 624.13 640.64 654.40 665.91 699.65 707.22 711.72 727.25 730.18 735.12 753.66 841.68 851.63 867.84 892.32 919.84 929.38 941.39 950.77 966.64 980.84 1016.19 1041.80 1062.56 1076.76 1080.76 1089.04 1151.43 1191.96 1198.16 1201.41 1202.66 1204.27 1211.33 1216.27 1228.76 1264.36 1272.17 1334.05 1339.73 1342.17 1352.45 1356.32 1358.53 1359.40 1364.15 1377.61 1382.54 1428.43 1447.01 1449.73 1458.27 1458.70 1464.75 1486.20 1501.08 1504.56 1507.07 1511.34 1512.91 1514.83 1518.23 1521.26 1527.79 1593.87 1626.98 1634.03 1642.93 1653.64 1686.93 1688.06 1691.38 1734.42 1744.10 1747.73 1749.37 1762.11 1783.13 1791.14 1798.85 1802.54 1806.24 1809.96 1852.12 1873.64 1884.19 1886.16 1895.20 1906.03 1920.49 1964.16 1972.26 1986.71 1990.74 1993.02 1998.69 1999.42 2000.67 2014.45 2018.70 2030.59 2034.16 2040.06 2047.20 2058.36 2076.65 2093.44 2100.66 2102.38 2105.84 2109.07 2111.20 2113.65 2113.82 2122.32 2123.26 2133.28 2135.77 2145.97 2148.46 2149.44 2152.88 2163.22 2170.69 2170.80 2194.66 2277.85 2301.69 2311.04 2317.52 2327.68 2365.87 4328.85 4331.60 4333.83 4335.64 4335.79 4338.30 4340.26 4342.58 4357.51 4461.36 4463.43 4465.05 4472.68 4476.65 4477.27 4478.85 4478.94 4482.62 4483.36 4485.05 4488.06 4489.28 4490.87 4491.18 4501.41 4507.30 4510.49 4514.74 4528.61 4537.74 4553.26 4574.95 4688.53 4694.15 4698.15 4734.82 4737.94 4739.87 4742.66 Zero-point correction= 0.638502 (Hartree/Particle) Thermal correction to Energy= 0.681409 Thermal correction to Enthalpy= 0.682353 Thermal correction to Gibbs Free Energy= 0.564551 Sum of electronic and zero-point Energies= -4903.672270 Sum of electronic and thermal Energies= -4903.629364 Sum of electronic and thermal Enthalpies= -4903.628420 Sum of electronic and thermal Free Energies= -4903.746221 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 427.590 165.342 247.935 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.415 Rotational 0.889 2.981 37.976 Vibrational 425.813 159.381 164.544 Vibration 1 0.593 1.986 6.820 Vibration 2 0.593 1.984 5.928 Vibration 3 0.594 1.982 5.491 Vibration 4 0.595 1.980 5.138 Vibration 5 0.595 1.978 4.893 Vibration 6 0.595 1.977 4.789 Vibration 7 0.596 1.976 4.640 Vibration 8 0.597 1.972 4.395 Vibration 9 0.598 1.970 4.263 Vibration 10 0.598 1.968 4.153 Vibration 11 0.599 1.964 3.955 Vibration 12 0.601 1.960 3.778 Vibration 13 0.601 1.958 3.714 Vibration 14 0.603 1.952 3.526 Vibration 15 0.604 1.947 3.411 Vibration 16 0.606 1.943 3.318 Vibration 17 0.606 1.941 3.263 Vibration 18 0.611 1.926 2.994 Vibration 19 0.614 1.916 2.843 Vibration 20 0.618 1.903 2.674 Vibration 21 0.621 1.895 2.587 Vibration 22 0.627 1.875 2.398 Vibration 23 0.631 1.860 2.275 Vibration 24 0.633 1.856 2.247 Vibration 25 0.634 1.853 2.225 Vibration 26 0.640 1.833 2.091 Vibration 27 0.642 1.828 2.059 Vibration 28 0.647 1.810 1.955 Vibration 29 0.648 1.808 1.943 Vibration 30 0.651 1.799 1.896 Vibration 31 0.652 1.795 1.878 Vibration 32 0.655 1.785 1.830 Vibration 33 0.662 1.764 1.738 Vibration 34 0.663 1.762 1.726 Vibration 35 0.666 1.754 1.694 Vibration 36 0.673 1.733 1.613 Vibration 37 0.676 1.722 1.574 Vibration 38 0.677 1.719 1.563 Vibration 39 0.680 1.712 1.537 Vibration 40 0.681 1.708 1.524 Vibration 41 0.686 1.693 1.475 Vibration 42 0.694 1.670 1.405 Vibration 43 0.697 1.659 1.376 Vibration 44 0.699 1.654 1.361 Vibration 45 0.705 1.637 1.313 Vibration 46 0.713 1.614 1.257 Vibration 47 0.719 1.598 1.218 Vibration 48 0.721 1.592 1.205 Vibration 49 0.730 1.567 1.147 Vibration 50 0.732 1.561 1.136 Vibration 51 0.735 1.552 1.117 Vibration 52 0.739 1.543 1.097 Vibration 53 0.741 1.536 1.085 Vibration 54 0.747 1.520 1.053 Vibration 55 0.758 1.490 0.997 Vibration 56 0.761 1.484 0.986 Vibration 57 0.770 1.460 0.945 Vibration 58 0.773 1.452 0.932 Vibration 59 0.777 1.443 0.917 Vibration 60 0.784 1.424 0.888 Vibration 61 0.795 1.397 0.846 Vibration 62 0.805 1.371 0.810 Vibration 63 0.813 1.350 0.781 Vibration 64 0.820 1.333 0.758 Vibration 65 0.842 1.280 0.693 Vibration 66 0.847 1.269 0.680 Vibration 67 0.850 1.262 0.672 Vibration 68 0.861 1.238 0.645 Vibration 69 0.863 1.233 0.640 Vibration 70 0.866 1.226 0.631 Vibration 71 0.879 1.197 0.601 Vibration 72 0.942 1.064 0.476 Vibration 73 0.949 1.049 0.464 Vibration 74 0.962 1.025 0.444 Vibration 75 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.211181-259 -259.675346 -597.924580 Total V=0 0.103501D+35 34.014946 78.322307 Vib (Bot) 0.687385-276 -276.162800 -635.888347 Vib (Bot) 1 0.113762D+02 1.055998 2.431524 Vib (Bot) 2 0.725487D+01 0.860629 1.981672 Vib (Bot) 3 0.581742D+01 0.764731 1.760858 Vib (Bot) 4 0.486390D+01 0.686985 1.581841 Vib (Bot) 5 0.429691D+01 0.633156 1.457895 Vib (Bot) 6 0.407625D+01 0.610261 1.405178 Vib (Bot) 7 0.377792D+01 0.577253 1.329174 Vib (Bot) 8 0.333427D+01 0.523001 1.204254 Vib (Bot) 9 0.311623D+01 0.493629 1.136623 Vib (Bot) 10 0.294595D+01 0.469225 1.080430 Vib (Bot) 11 0.266019D+01 0.424913 0.978398 Vib (Bot) 12 0.242902D+01 0.385431 0.887487 Vib (Bot) 13 0.234878D+01 0.370843 0.853898 Vib (Bot) 14 0.213023D+01 0.328427 0.756230 Vib (Bot) 15 0.200647D+01 0.302432 0.696375 Vib (Bot) 16 0.191018D+01 0.281075 0.647199 Vib (Bot) 17 0.185583D+01 0.268538 0.618331 Vib (Bot) 18 0.160897D+01 0.206549 0.475596 Vib (Bot) 19 0.148327D+01 0.171220 0.394249 Vib (Bot) 20 0.135296D+01 0.131285 0.302294 Vib (Bot) 21 0.128993D+01 0.110568 0.254592 Vib (Bot) 22 0.116082D+01 0.064766 0.149130 Vib (Bot) 23 0.108224D+01 0.034326 0.079037 Vib (Bot) 24 0.106488D+01 0.027300 0.062860 Vib (Bot) 25 0.105139D+01 0.021764 0.050114 Vib (Bot) 26 0.972750D+00 -0.011999 -0.027628 Vib (Bot) 27 0.954284D+00 -0.020322 -0.046794 Vib (Bot) 28 0.896887D+00 -0.047262 -0.108826 Vib (Bot) 29 0.890370D+00 -0.050429 -0.116118 Vib (Bot) 30 0.865121D+00 -0.062923 -0.144886 Vib (Bot) 31 0.855778D+00 -0.067639 -0.155744 Vib (Bot) 32 0.830976D+00 -0.080412 -0.185154 Vib (Bot) 33 0.784335D+00 -0.105499 -0.242919 Vib (Bot) 34 0.778506D+00 -0.108738 -0.250379 Vib (Bot) 35 0.762931D+00 -0.117515 -0.270587 Vib (Bot) 36 0.723494D+00 -0.140565 -0.323662 Vib (Bot) 37 0.705161D+00 -0.151712 -0.349329 Vib (Bot) 38 0.700344D+00 -0.154689 -0.356184 Vib (Bot) 39 0.688324D+00 -0.162207 -0.373496 Vib (Bot) 40 0.682120D+00 -0.166139 -0.382550 Vib (Bot) 41 0.659722D+00 -0.180639 -0.415937 Vib (Bot) 42 0.628604D+00 -0.201623 -0.464253 Vib (Bot) 43 0.615730D+00 -0.210610 -0.484947 Vib (Bot) 44 0.609361D+00 -0.215126 -0.495345 Vib (Bot) 45 0.588843D+00 -0.230000 -0.529596 Vib (Bot) 46 0.565076D+00 -0.247893 -0.570796 Vib (Bot) 47 0.548663D+00 -0.260695 -0.600272 Vib (Bot) 48 0.543060D+00 -0.265153 -0.610536 Vib (Bot) 49 0.519456D+00 -0.284451 -0.654973 Vib (Bot) 50 0.514742D+00 -0.288410 -0.664089 Vib (Bot) 51 0.506934D+00 -0.295048 -0.679374 Vib (Bot) 52 0.499167D+00 -0.301754 -0.694814 Vib (Bot) 53 0.494115D+00 -0.306172 -0.704987 Vib (Bot) 54 0.481223D+00 -0.317653 -0.731424 Vib (Bot) 55 0.459169D+00 -0.338028 -0.778338 Vib (Bot) 56 0.454758D+00 -0.342220 -0.787991 Vib (Bot) 57 0.438608D+00 -0.357924 -0.824149 Vib (Bot) 58 0.433598D+00 -0.362913 -0.835638 Vib (Bot) 59 0.427767D+00 -0.368793 -0.849177 Vib (Bot) 60 0.416637D+00 -0.380242 -0.875540 Vib (Bot) 61 0.400476D+00 -0.397423 -0.915101 Vib (Bot) 62 0.386610D+00 -0.412726 -0.950338 Vib (Bot) 63 0.375550D+00 -0.425332 -0.979363 Vib (Bot) 64 0.366637D+00 -0.435764 -1.003384 Vib (Bot) 65 0.342072D+00 -0.465883 -1.072734 Vib (Bot) 66 0.336861D+00 -0.472550 -1.088086 Vib (Bot) 67 0.333813D+00 -0.476497 -1.097175 Vib (Bot) 68 0.323575D+00 -0.490026 -1.128326 Vib (Bot) 69 0.321686D+00 -0.492567 -1.134178 Vib (Bot) 70 0.318540D+00 -0.496836 -1.144008 Vib (Bot) 71 0.307063D+00 -0.512772 -1.180701 Vib (Bot) 72 0.259179D+00 -0.586400 -1.350237 Vib (Bot) 73 0.254364D+00 -0.594544 -1.368988 Vib (Bot) 74 0.246742D+00 -0.607756 -1.399410 Vib (Bot) 75 0.235751D+00 -0.627547 -1.444981 Vib (V=0) 0.336893D+18 17.527492 40.358541 Vib (V=0) 1 0.118872D+02 1.075079 2.475461 Vib (V=0) 2 0.777208D+01 0.890537 2.050537 Vib (V=0) 3 0.633887D+01 0.802012 1.846701 Vib (V=0) 4 0.538953D+01 0.731551 1.684459 Vib (V=0) 5 0.482590D+01 0.683578 1.573997 Vib (V=0) 6 0.460680D+01 0.663400 1.527534 Vib (V=0) 7 0.431086D+01 0.634564 1.461138 Vib (V=0) 8 0.387155D+01 0.587885 1.353655 Vib (V=0) 9 0.365608D+01 0.563016 1.296392 Vib (V=0) 10 0.348808D+01 0.542586 1.249350 Vib (V=0) 11 0.320677D+01 0.506068 1.165265 Vib (V=0) 12 0.297994D+01 0.474208 1.091905 Vib (V=0) 13 0.290141D+01 0.462610 1.065198 Vib (V=0) 14 0.268812D+01 0.429449 0.988843 Vib (V=0) 15 0.256783D+01 0.409566 0.943060 Vib (V=0) 16 0.247454D+01 0.393494 0.906053 Vib (V=0) 17 0.242200D+01 0.384175 0.884595 Vib (V=0) 18 0.218487D+01 0.339426 0.781557 Vib (V=0) 19 0.206528D+01 0.314978 0.725264 Vib (V=0) 20 0.194239D+01 0.288337 0.663921 Vib (V=0) 21 0.188345D+01 0.274954 0.633105 Vib (V=0) 22 0.176393D+01 0.246481 0.567543 Vib (V=0) 23 0.169216D+01 0.228442 0.526008 Vib (V=0) 24 0.167642D+01 0.224383 0.516661 Vib (V=0) 25 0.166423D+01 0.221212 0.509360 Vib (V=0) 26 0.159373D+01 0.202414 0.466076 Vib (V=0) 27 0.157734D+01 0.197925 0.455739 Vib (V=0) 28 0.152684D+01 0.183794 0.423202 Vib (V=0) 29 0.152116D+01 0.182174 0.419470 Vib (V=0) 30 0.149922D+01 0.175864 0.404943 Vib (V=0) 31 0.149114D+01 0.173518 0.399540 Vib (V=0) 32 0.146980D+01 0.167260 0.385129 Vib (V=0) 33 0.143015D+01 0.155382 0.357780 Vib (V=0) 34 0.142524D+01 0.153888 0.354341 Vib (V=0) 35 0.141218D+01 0.149889 0.345131 Vib (V=0) 36 0.137946D+01 0.139708 0.321690 Vib (V=0) 37 0.136444D+01 0.134954 0.310742 Vib (V=0) 38 0.136051D+01 0.133702 0.307861 Vib (V=0) 39 0.135076D+01 0.130578 0.300666 Vib (V=0) 40 0.134575D+01 0.128963 0.296949 Vib (V=0) 41 0.132779D+01 0.123129 0.283515 Vib (V=0) 42 0.130321D+01 0.115014 0.264829 Vib (V=0) 43 0.129317D+01 0.111657 0.257099 Vib (V=0) 44 0.128824D+01 0.109996 0.253276 Vib (V=0) 45 0.127249D+01 0.104653 0.240973 Vib (V=0) 46 0.125453D+01 0.098480 0.226758 Vib (V=0) 47 0.124231D+01 0.094231 0.216976 Vib (V=0) 48 0.123818D+01 0.092785 0.213645 Vib (V=0) 49 0.122100D+01 0.086714 0.199666 Vib (V=0) 50 0.121761D+01 0.085507 0.196887 Vib (V=0) 51 0.121203D+01 0.083512 0.192294 Vib (V=0) 52 0.120652D+01 0.081534 0.187739 Vib (V=0) 53 0.120296D+01 0.080250 0.184783 Vib (V=0) 54 0.119396D+01 0.076989 0.177273 Vib (V=0) 55 0.117885D+01 0.071458 0.164538 Vib (V=0) 56 0.117587D+01 0.070360 0.162011 Vib (V=0) 57 0.116511D+01 0.066368 0.152819 Vib (V=0) 58 0.116182D+01 0.065139 0.149989 Vib (V=0) 59 0.115802D+01 0.063714 0.146708 Vib (V=0) 60 0.115084D+01 0.061013 0.140488 Vib (V=0) 61 0.114061D+01 0.057137 0.131563 Vib (V=0) 62 0.113203D+01 0.053860 0.124016 Vib (V=0) 63 0.112533D+01 0.051280 0.118077 Vib (V=0) 64 0.112002D+01 0.049225 0.113345 Vib (V=0) 65 0.110582D+01 0.043683 0.100584 Vib (V=0) 66 0.110289D+01 0.042532 0.097933 Vib (V=0) 67 0.110119D+01 0.041863 0.096393 Vib (V=0) 68 0.109557D+01 0.039639 0.091272 Vib (V=0) 69 0.109454D+01 0.039233 0.090337 Vib (V=0) 70 0.109285D+01 0.038559 0.088786 Vib (V=0) 71 0.108676D+01 0.036134 0.083201 Vib (V=0) 72 0.106318D+01 0.026608 0.061266 Vib (V=0) 73 0.106098D+01 0.025708 0.059195 Vib (V=0) 74 0.105757D+01 0.024308 0.055972 Vib (V=0) 75 0.105279D+01 0.022342 0.051445 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.691032D+09 8.839498 20.353696 Rotational 0.444587D+08 7.647956 17.610071 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000041902 -0.000015813 0.000004567 2 16 0.000004158 -0.000020477 -0.000009563 3 16 0.000023461 -0.000014957 -0.000021229 4 16 -0.000009959 -0.000009889 0.000001334 5 16 0.000006563 0.000010462 -0.000001812 6 7 -0.000003031 0.000010515 -0.000000926 7 7 0.000010264 -0.000003570 0.000005704 8 7 -0.000014838 0.000006970 -0.000014117 9 7 -0.000019055 0.000010643 -0.000004840 10 7 0.000015161 0.000008510 -0.000006924 11 7 -0.000007473 -0.000012542 0.000002722 12 5 0.000004605 -0.000013731 0.000012297 13 6 0.000020967 0.000005917 0.000006507 14 6 -0.000006745 0.000000883 -0.000006129 15 1 -0.000003207 -0.000007719 0.000002967 16 6 0.000005799 0.000007170 0.000004023 17 1 0.000001330 -0.000006882 -0.000001973 18 6 0.000002163 -0.000005404 -0.000001110 19 6 -0.000013890 0.000006954 -0.000005771 20 1 0.000000024 0.000000852 -0.000001864 21 1 0.000004123 0.000005654 0.000001544 22 1 0.000008822 -0.000003288 0.000000165 23 6 0.000002111 -0.000003836 0.000000694 24 1 -0.000001710 0.000001841 0.000000597 25 1 -0.000001036 -0.000002134 0.000000619 26 1 -0.000001011 0.000003100 0.000001617 27 6 0.000005187 -0.000007725 0.000001929 28 1 0.000002192 0.000001294 -0.000002449 29 1 -0.000003194 0.000001056 0.000001039 30 1 -0.000000708 0.000005022 0.000003569 31 6 0.000012181 -0.000013006 0.000015170 32 6 0.000010794 0.000000129 0.000001268 33 1 -0.000007882 -0.000004840 0.000001807 34 6 0.000016740 0.000001007 -0.000004670 35 1 -0.000008166 0.000000115 0.000001643 36 6 -0.000003506 -0.000001802 -0.000003164 37 6 0.000006042 -0.000008602 -0.000014599 38 1 0.000001313 0.000001103 -0.000000004 39 1 -0.000003537 0.000003212 0.000002954 40 1 -0.000001841 0.000002488 0.000001920 41 6 0.000002828 0.000012089 -0.000004809 42 1 0.000000736 -0.000000215 -0.000000067 43 1 -0.000001127 -0.000003842 -0.000000122 44 1 -0.000004576 -0.000005574 0.000001947 45 6 -0.000002022 0.000003004 0.000005614 46 1 0.000000482 0.000001386 0.000001167 47 1 0.000005049 -0.000001396 -0.000003455 48 1 -0.000000697 -0.000001408 -0.000001493 49 6 -0.000010638 0.000002575 0.000014716 50 1 0.000006584 -0.000001532 -0.000011691 51 6 -0.000005565 -0.000013181 -0.000010032 52 1 -0.000006817 0.000002693 0.000004498 53 6 0.000015560 0.000011633 -0.000009001 54 1 -0.000004732 0.000001948 0.000009173 55 6 0.000001641 0.000003941 0.000003969 56 6 0.000007064 0.000002259 0.000000549 57 1 -0.000000001 -0.000000652 0.000000295 58 1 -0.000001737 -0.000000602 0.000001153 59 1 -0.000003322 -0.000000867 -0.000000057 60 6 0.000000194 0.000002939 0.000001181 61 1 0.000001396 0.000001591 0.000000249 62 1 -0.000001334 -0.000003136 -0.000002556 63 1 -0.000001955 0.000000652 0.000002333 64 6 0.000003979 -0.000000358 0.000006900 65 1 -0.000002916 -0.000003196 -0.000000333 66 1 -0.000002792 0.000000222 -0.000002308 67 1 0.000000889 0.000005698 -0.000009324 68 6 -0.000004766 0.000008203 -0.000015585 69 6 0.000004575 -0.000000865 0.000003969 70 1 -0.000000095 0.000001107 -0.000003587 71 6 0.000002747 -0.000000893 0.000005622 72 1 -0.000003766 -0.000001643 -0.000004893 73 6 0.000001722 0.000002806 -0.000003559 74 1 -0.000003801 -0.000004385 0.000000489 75 6 0.000001754 0.000004134 -0.000002807 76 1 0.000000366 -0.000002438 0.000004766 77 6 -0.000000819 -0.000005051 0.000000608 78 1 0.000002978 0.000001563 0.000005160 79 16 -0.000008378 0.000042115 0.000035807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042115 RMS 0.000008024 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000182172 RMS 0.000014450 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00166 0.00179 0.00219 0.00258 0.00323 Eigenvalues --- 0.00333 0.00357 0.00374 0.00382 0.00438 Eigenvalues --- 0.00445 0.00479 0.00530 0.00584 0.00814 Eigenvalues --- 0.00924 0.00999 0.01058 0.01096 0.01133 Eigenvalues --- 0.01176 0.01219 0.01327 0.01459 0.01502 Eigenvalues --- 0.01568 0.01725 0.01779 0.01880 0.01916 Eigenvalues --- 0.02013 0.02059 0.02174 0.02256 0.02366 Eigenvalues --- 0.02504 0.02569 0.02650 0.02743 0.02774 Eigenvalues --- 0.02886 0.03662 0.03997 0.04175 0.04190 Eigenvalues --- 0.04204 0.04242 0.04296 0.04323 0.04360 Eigenvalues --- 0.04367 0.04383 0.04397 0.04421 0.04436 Eigenvalues --- 0.04451 0.04485 0.04497 0.04528 0.04540 Eigenvalues --- 0.04570 0.04574 0.04599 0.04628 0.04699 Eigenvalues --- 0.04889 0.05018 0.05067 0.05182 0.05275 Eigenvalues --- 0.05374 0.05447 0.05788 0.05954 0.06015 Eigenvalues --- 0.06080 0.06198 0.06514 0.06828 0.07144 Eigenvalues --- 0.08323 0.10088 0.10248 0.10357 0.10517 Eigenvalues --- 0.10549 0.10606 0.10633 0.10652 0.11298 Eigenvalues --- 0.11363 0.11849 0.11880 0.11980 0.12058 Eigenvalues --- 0.12076 0.12106 0.12158 0.12186 0.12215 Eigenvalues --- 0.12256 0.12345 0.12366 0.12550 0.12587 Eigenvalues --- 0.12681 0.12728 0.12869 0.13121 0.13218 Eigenvalues --- 0.13280 0.13342 0.13769 0.14168 0.14251 Eigenvalues --- 0.14323 0.14455 0.14519 0.14638 0.14789 Eigenvalues --- 0.14855 0.14868 0.15065 0.15166 0.15208 Eigenvalues --- 0.15303 0.15409 0.15613 0.16261 0.16622 Eigenvalues --- 0.18080 0.18337 0.18451 0.18490 0.18558 Eigenvalues --- 0.18591 0.18789 0.18845 0.19145 0.19215 Eigenvalues --- 0.19349 0.20056 0.20571 0.21222 0.21711 Eigenvalues --- 0.22506 0.23205 0.23362 0.23428 0.23779 Eigenvalues --- 0.24458 0.26861 0.27127 0.27682 0.28125 Eigenvalues --- 0.28156 0.28433 0.28598 0.28920 0.29215 Eigenvalues --- 0.29336 0.29612 0.29670 0.31390 0.32193 Eigenvalues --- 0.32497 0.33021 0.33299 0.33360 0.33447 Eigenvalues --- 0.33458 0.33516 0.33548 0.33561 0.33586 Eigenvalues --- 0.33651 0.33678 0.33703 0.33741 0.33789 Eigenvalues --- 0.33796 0.33824 0.33867 0.33899 0.33925 Eigenvalues --- 0.33949 0.33970 0.34007 0.34059 0.34135 Eigenvalues --- 0.34222 0.34324 0.34445 0.34519 0.34730 Eigenvalues --- 0.35147 0.35249 0.35329 0.35392 0.35645 Eigenvalues --- 0.35986 0.36781 0.37374 0.37536 0.37568 Eigenvalues --- 0.37842 0.38192 0.38222 0.38539 0.38965 Eigenvalues --- 0.40847 0.41233 0.41562 0.41819 0.42144 Eigenvalues --- 0.42778 0.43839 0.45367 0.46697 0.46857 Eigenvalues --- 0.47161 0.48565 0.50491 0.54456 0.55746 Eigenvalues --- 0.56939 0.58865 0.64298 0.71495 0.85010 Eigenvalues --- 7.35033 Angle between quadratic step and forces= 82.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037148 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27079 -0.00003 0.00000 -0.00002 -0.00002 4.27077 R2 4.24629 -0.00002 0.00000 -0.00007 -0.00007 4.24622 R3 3.61424 0.00001 0.00000 0.00010 0.00010 3.61434 R4 3.57847 0.00000 0.00000 0.00008 0.00008 3.57855 R5 3.86270 -0.00003 0.00000 -0.00017 -0.00017 3.86253 R6 3.83435 0.00001 0.00000 0.00002 0.00002 3.83437 R7 3.88696 0.00002 0.00000 0.00013 0.00013 3.88709 R8 2.95131 0.00001 0.00000 0.00003 0.00003 2.95133 R9 2.58856 0.00001 0.00000 0.00002 0.00002 2.58858 R10 2.62786 -0.00000 0.00000 -0.00001 -0.00001 2.62785 R11 2.58302 -0.00000 0.00000 -0.00003 -0.00003 2.58300 R12 2.63964 -0.00000 0.00000 -0.00000 -0.00000 2.63964 R13 2.83505 -0.00000 0.00000 -0.00003 -0.00003 2.83502 R14 2.95051 -0.00001 0.00000 -0.00006 -0.00006 2.95045 R15 2.57737 0.00001 0.00000 0.00002 0.00002 2.57739 R16 2.62657 0.00001 0.00000 0.00002 0.00002 2.62659 R17 2.57377 -0.00002 0.00000 -0.00005 -0.00005 2.57371 R18 2.63817 0.00000 0.00000 0.00002 0.00002 2.63819 R19 2.82422 -0.00001 0.00000 -0.00002 -0.00002 2.82420 R20 2.99442 0.00000 0.00000 0.00000 0.00000 2.99442 R21 2.52402 0.00000 0.00000 -0.00000 -0.00000 2.52402 R22 2.61271 0.00000 0.00000 0.00001 0.00001 2.61272 R23 2.53897 0.00000 0.00000 0.00000 0.00000 2.53897 R24 2.62059 0.00000 0.00000 0.00001 0.00001 2.62060 R25 2.83176 -0.00001 0.00000 -0.00003 -0.00003 2.83173 R26 3.06531 0.00000 0.00000 0.00004 0.00004 3.06535 R27 2.05141 -0.00001 0.00000 -0.00002 -0.00002 2.05139 R28 2.56540 -0.00000 0.00000 -0.00000 -0.00000 2.56540 R29 2.04880 -0.00001 0.00000 -0.00002 -0.00002 2.04878 R30 2.89512 -0.00001 0.00000 -0.00005 -0.00005 2.89507 R31 2.90326 0.00000 0.00000 0.00001 0.00001 2.90327 R32 2.91872 0.00000 0.00000 -0.00000 -0.00000 2.91872 R33 2.08130 -0.00000 0.00000 -0.00001 -0.00001 2.08130 R34 2.07612 -0.00001 0.00000 -0.00002 -0.00002 2.07611 R35 2.08326 0.00001 0.00000 0.00003 0.00003 2.08329 R36 2.08200 0.00000 0.00000 0.00000 0.00000 2.08200 R37 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 R38 2.07702 -0.00000 0.00000 -0.00000 -0.00000 2.07702 R39 2.08028 -0.00000 0.00000 -0.00001 -0.00001 2.08027 R40 2.08241 -0.00000 0.00000 -0.00001 -0.00001 2.08240 R41 2.07915 0.00001 0.00000 0.00002 0.00002 2.07918 R42 2.05191 -0.00001 0.00000 -0.00002 -0.00002 2.05188 R43 2.56934 -0.00000 0.00000 -0.00002 -0.00002 2.56932 R44 2.04935 -0.00001 0.00000 -0.00002 -0.00002 2.04933 R45 2.89688 -0.00001 0.00000 -0.00003 -0.00003 2.89685 R46 2.90634 -0.00000 0.00000 -0.00001 -0.00001 2.90633 R47 2.91192 0.00000 0.00000 0.00002 0.00002 2.91195 R48 2.08211 -0.00000 0.00000 -0.00000 -0.00000 2.08211 R49 2.07907 0.00001 0.00000 0.00001 0.00001 2.07908 R50 2.07785 -0.00000 0.00000 -0.00002 -0.00002 2.07783 R51 2.08197 0.00000 0.00000 0.00000 0.00000 2.08197 R52 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 R53 2.08354 -0.00001 0.00000 -0.00002 -0.00002 2.08352 R54 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08044 R55 2.07989 0.00001 0.00000 0.00002 0.00002 2.07991 R56 2.08292 -0.00000 0.00000 -0.00000 -0.00000 2.08292 R57 2.05119 -0.00001 0.00000 -0.00004 -0.00004 2.05116 R58 2.05437 -0.00001 0.00000 -0.00002 -0.00002 2.05435 R59 2.58015 -0.00001 0.00000 -0.00002 -0.00002 2.58013 R60 2.04940 -0.00001 0.00000 -0.00002 -0.00002 2.04938 R61 2.89304 -0.00000 0.00000 -0.00001 -0.00001 2.89303 R62 2.90364 0.00000 0.00000 -0.00000 -0.00000 2.90364 R63 2.90565 -0.00000 0.00000 0.00000 0.00000 2.90566 R64 2.07803 -0.00000 0.00000 0.00000 0.00000 2.07803 R65 2.08255 0.00000 0.00000 0.00000 0.00000 2.08255 R66 2.08293 -0.00000 0.00000 -0.00001 -0.00001 2.08292 R67 2.07986 -0.00000 0.00000 -0.00000 -0.00000 2.07986 R68 2.08122 -0.00000 0.00000 -0.00001 -0.00001 2.08121 R69 2.08115 -0.00000 0.00000 -0.00001 -0.00001 2.08114 R70 2.08043 0.00000 0.00000 0.00001 0.00001 2.08043 R71 2.08201 0.00000 0.00000 -0.00000 -0.00000 2.08201 R72 2.08225 -0.00001 0.00000 -0.00002 -0.00002 2.08223 R73 2.67078 0.00000 0.00000 0.00001 0.00001 2.67080 R74 2.65918 -0.00001 0.00000 -0.00002 -0.00002 2.65916 R75 2.07516 -0.00000 0.00000 -0.00001 -0.00001 2.07515 R76 2.64173 -0.00000 0.00000 -0.00001 -0.00001 2.64171 R77 2.06700 -0.00001 0.00000 -0.00002 -0.00002 2.06698 R78 2.65206 0.00000 0.00000 0.00001 0.00001 2.65207 R79 2.06641 -0.00001 0.00000 -0.00002 -0.00002 2.06639 R80 2.64309 -0.00000 0.00000 -0.00001 -0.00001 2.64308 R81 2.06702 -0.00001 0.00000 -0.00002 -0.00002 2.06700 R82 2.65354 0.00000 0.00000 0.00001 0.00001 2.65355 R83 2.07078 -0.00001 0.00000 -0.00002 -0.00002 2.07076 A1 1.69392 -0.00007 0.00000 0.00003 0.00003 1.69396 A2 2.67161 0.00003 0.00000 0.00007 0.00007 2.67168 A3 1.52408 0.00002 0.00000 -0.00011 -0.00011 1.52397 A4 1.50950 0.00007 0.00000 0.00018 0.00018 1.50968 A5 1.52520 -0.00002 0.00000 -0.00015 -0.00015 1.52505 A6 2.04140 -0.00018 0.00000 -0.00034 -0.00034 2.04106 A7 1.81185 0.00003 0.00000 -0.00004 -0.00004 1.81182 A8 1.94901 -0.00011 0.00000 -0.00007 -0.00007 1.94894 A9 2.15597 0.00000 0.00000 -0.00004 -0.00004 2.15592 A10 2.19562 0.00000 0.00000 -0.00001 -0.00001 2.19562 A11 1.91641 -0.00000 0.00000 -0.00001 -0.00001 1.91641 A12 1.91435 0.00000 0.00000 0.00002 0.00002 1.91437 A13 2.24857 -0.00001 0.00000 0.00003 0.00003 2.24860 A14 2.10814 0.00001 0.00000 0.00002 0.00002 2.10816 A15 2.13154 0.00000 0.00000 0.00007 0.00007 2.13161 A16 2.23467 -0.00000 0.00000 -0.00006 -0.00006 2.23461 A17 1.91647 -0.00000 0.00000 -0.00001 -0.00001 1.91647 A18 1.91408 0.00001 0.00000 0.00003 0.00003 1.91411 A19 2.24222 -0.00001 0.00000 0.00002 0.00002 2.24224 A20 2.12676 -0.00000 0.00000 -0.00006 -0.00006 2.12670 A21 2.24649 0.00001 0.00000 0.00001 0.00001 2.24650 A22 2.15798 -0.00001 0.00000 -0.00001 -0.00001 2.15797 A23 1.87872 -0.00000 0.00000 -0.00000 -0.00000 1.87872 A24 1.88315 0.00000 0.00000 0.00001 0.00001 1.88316 A25 2.22989 0.00000 0.00000 0.00000 0.00000 2.22989 A26 2.16923 -0.00000 0.00000 -0.00000 -0.00000 2.16923 A27 1.87280 -0.00001 0.00000 0.00000 0.00000 1.87280 A28 1.91070 0.00002 0.00000 0.00008 0.00008 1.91078 A29 1.93158 0.00000 0.00000 -0.00001 -0.00001 1.93157 A30 1.86486 0.00001 0.00000 -0.00002 -0.00002 1.86484 A31 1.94809 0.00001 0.00000 0.00002 0.00002 1.94810 A32 1.93355 -0.00002 0.00000 -0.00007 -0.00007 1.93349 A33 1.96746 0.00001 0.00000 0.00001 0.00001 1.96747 A34 2.43358 -0.00001 0.00000 0.00003 0.00003 2.43361 A35 1.84831 -0.00000 0.00000 -0.00001 -0.00001 1.84831 A36 2.13094 -0.00000 0.00000 -0.00002 -0.00002 2.13093 A37 1.87341 0.00000 0.00000 0.00001 0.00001 1.87342 A38 2.27868 -0.00000 0.00000 0.00000 0.00000 2.27868 A39 1.87033 -0.00000 0.00000 -0.00001 -0.00001 1.87032 A40 2.13148 -0.00000 0.00000 -0.00003 -0.00003 2.13145 A41 2.28121 0.00000 0.00000 0.00005 0.00005 2.28125 A42 1.93106 -0.00001 0.00000 -0.00003 -0.00003 1.93103 A43 1.91250 0.00000 0.00000 -0.00001 -0.00001 1.91249 A44 1.88219 0.00000 0.00000 0.00003 0.00003 1.88222 A45 1.95097 -0.00000 0.00000 -0.00003 -0.00003 1.95094 A46 1.87555 0.00000 0.00000 0.00003 0.00003 1.87558 A47 1.90990 -0.00000 0.00000 0.00001 0.00001 1.90991 A48 1.88012 -0.00000 0.00000 0.00002 0.00002 1.88013 A49 1.96973 -0.00000 0.00000 -0.00003 -0.00003 1.96969 A50 1.91587 0.00000 0.00000 0.00001 0.00001 1.91588 A51 1.89936 0.00000 0.00000 0.00001 0.00001 1.89937 A52 1.89359 -0.00000 0.00000 0.00000 0.00000 1.89359 A53 1.90365 -0.00000 0.00000 -0.00001 -0.00001 1.90364 A54 1.90254 0.00000 0.00000 0.00003 0.00003 1.90256 A55 1.92740 0.00000 0.00000 0.00001 0.00001 1.92740 A56 1.93791 0.00000 0.00000 0.00001 0.00001 1.93792 A57 1.88635 -0.00000 0.00000 -0.00002 -0.00002 1.88633 A58 1.90372 -0.00000 0.00000 -0.00000 -0.00000 1.90371 A59 1.90506 -0.00000 0.00000 -0.00002 -0.00002 1.90503 A60 1.89152 -0.00000 0.00000 -0.00001 -0.00001 1.89152 A61 1.93015 0.00000 0.00000 0.00001 0.00001 1.93016 A62 1.96182 0.00000 0.00000 0.00002 0.00002 1.96184 A63 1.89653 -0.00000 0.00000 -0.00001 -0.00001 1.89652 A64 1.87947 -0.00000 0.00000 -0.00002 -0.00002 1.87945 A65 1.90264 -0.00000 0.00000 0.00000 0.00000 1.90264 A66 2.04062 0.00001 0.00000 -0.00005 -0.00005 2.04057 A67 2.37586 -0.00001 0.00000 0.00003 0.00003 2.37589 A68 1.85357 -0.00000 0.00000 -0.00001 -0.00001 1.85356 A69 2.13241 -0.00000 0.00000 -0.00003 -0.00003 2.13238 A70 1.87113 -0.00000 0.00000 0.00001 0.00001 1.87114 A71 2.27946 0.00000 0.00000 0.00003 0.00003 2.27949 A72 1.86813 -0.00000 0.00000 -0.00002 -0.00002 1.86811 A73 2.13342 -0.00000 0.00000 -0.00005 -0.00005 2.13337 A74 2.28154 0.00001 0.00000 0.00007 0.00007 2.28161 A75 1.94018 0.00000 0.00000 0.00000 0.00000 1.94018 A76 1.89490 0.00000 0.00000 0.00002 0.00002 1.89492 A77 1.88740 -0.00000 0.00000 -0.00003 -0.00003 1.88737 A78 1.92323 -0.00000 0.00000 -0.00000 -0.00000 1.92323 A79 1.89188 0.00000 0.00000 -0.00001 -0.00001 1.89188 A80 1.92611 0.00000 0.00000 0.00002 0.00002 1.92613 A81 1.87656 -0.00000 0.00000 -0.00001 -0.00001 1.87655 A82 1.93610 0.00000 0.00000 -0.00000 -0.00000 1.93609 A83 1.95990 0.00000 0.00000 0.00005 0.00005 1.95995 A84 1.89303 -0.00000 0.00000 -0.00002 -0.00002 1.89301 A85 1.89098 0.00000 0.00000 0.00002 0.00002 1.89099 A86 1.90544 -0.00000 0.00000 -0.00004 -0.00004 1.90541 A87 1.90596 -0.00000 0.00000 -0.00004 -0.00004 1.90592 A88 1.92286 0.00000 0.00000 0.00004 0.00004 1.92290 A89 1.93673 0.00001 0.00000 0.00006 0.00006 1.93679 A90 1.90324 -0.00000 0.00000 -0.00003 -0.00003 1.90321 A91 1.88936 -0.00000 0.00000 -0.00005 -0.00005 1.88931 A92 1.90511 -0.00000 0.00000 0.00001 0.00001 1.90512 A93 1.89796 0.00000 0.00000 0.00003 0.00003 1.89799 A94 1.95902 -0.00000 0.00000 -0.00001 -0.00001 1.95901 A95 1.92759 -0.00000 0.00000 -0.00003 -0.00003 1.92756 A96 1.88126 -0.00000 0.00000 0.00001 0.00001 1.88127 A97 1.89624 -0.00000 0.00000 -0.00001 -0.00001 1.89623 A98 1.90027 0.00000 0.00000 0.00001 0.00001 1.90028 A99 1.91551 -0.00000 0.00000 -0.00001 -0.00001 1.91550 A100 2.17329 0.00001 0.00000 0.00004 0.00004 2.17333 A101 2.19389 -0.00000 0.00000 -0.00002 -0.00002 2.19386 A102 2.11390 -0.00001 0.00000 -0.00005 -0.00005 2.11385 A103 1.88349 0.00000 0.00000 0.00001 0.00001 1.88350 A104 2.28578 0.00000 0.00000 0.00004 0.00004 2.28583 A105 1.86388 -0.00000 0.00000 -0.00001 -0.00001 1.86387 A106 2.12772 -0.00000 0.00000 -0.00003 -0.00003 2.12768 A107 2.29157 0.00000 0.00000 0.00004 0.00004 2.29161 A108 1.90814 -0.00000 0.00000 0.00001 0.00001 1.90816 A109 1.88408 0.00000 0.00000 0.00001 0.00001 1.88409 A110 1.88341 0.00000 0.00000 -0.00004 -0.00004 1.88337 A111 1.92534 0.00000 0.00000 0.00002 0.00002 1.92537 A112 1.92458 0.00000 0.00000 -0.00002 -0.00002 1.92457 A113 1.93715 -0.00000 0.00000 0.00001 0.00001 1.93716 A114 1.88407 -0.00000 0.00000 -0.00003 -0.00003 1.88405 A115 1.94243 0.00000 0.00000 0.00000 0.00000 1.94243 A116 1.94575 0.00000 0.00000 0.00004 0.00004 1.94580 A117 1.89286 -0.00000 0.00000 -0.00001 -0.00001 1.89285 A118 1.88787 -0.00000 0.00000 -0.00002 -0.00002 1.88785 A119 1.90916 -0.00000 0.00000 0.00001 0.00001 1.90917 A120 1.89853 0.00000 0.00000 0.00002 0.00002 1.89855 A121 1.93243 0.00000 0.00000 0.00002 0.00002 1.93246 A122 1.94449 -0.00000 0.00000 -0.00003 -0.00003 1.94446 A123 1.89831 -0.00000 0.00000 -0.00001 -0.00001 1.89830 A124 1.88671 -0.00000 0.00000 0.00000 0.00000 1.88671 A125 1.90228 -0.00000 0.00000 -0.00001 -0.00001 1.90227 A126 1.89747 0.00000 0.00000 0.00005 0.00005 1.89751 A127 1.94089 0.00000 0.00000 0.00002 0.00002 1.94091 A128 1.92648 -0.00000 0.00000 -0.00004 -0.00004 1.92644 A129 1.88708 -0.00000 0.00000 -0.00003 -0.00003 1.88705 A130 1.90773 -0.00000 0.00000 -0.00001 -0.00001 1.90772 A131 1.90354 0.00000 0.00000 0.00001 0.00001 1.90355 A132 2.06836 -0.00001 0.00000 -0.00003 -0.00003 2.06834 A133 2.16875 0.00001 0.00000 0.00003 0.00003 2.16878 A134 2.04429 0.00000 0.00000 -0.00000 -0.00000 2.04429 A135 2.07313 -0.00000 0.00000 -0.00001 -0.00001 2.07312 A136 2.12753 0.00000 0.00000 0.00000 0.00000 2.12754 A137 2.08251 0.00000 0.00000 0.00000 0.00000 2.08252 A138 2.09722 0.00000 0.00000 0.00001 0.00001 2.09723 A139 2.09054 -0.00000 0.00000 -0.00001 -0.00001 2.09053 A140 2.09542 0.00000 0.00000 -0.00000 -0.00000 2.09542 A141 2.09777 0.00000 0.00000 0.00000 0.00000 2.09777 A142 2.08645 0.00000 0.00000 0.00000 0.00000 2.08645 A143 2.09897 -0.00000 0.00000 -0.00000 -0.00000 2.09897 A144 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A145 2.09579 0.00000 0.00000 0.00000 0.00000 2.09579 A146 2.09233 0.00000 0.00000 0.00000 0.00000 2.09233 A147 2.12170 0.00000 0.00000 0.00000 0.00000 2.12170 A148 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A149 2.07021 0.00000 0.00000 0.00000 0.00000 2.07022 A150 3.21800 -0.00005 0.00000 -0.00007 -0.00007 3.21793 A151 3.05511 0.00002 0.00000 -0.00008 -0.00008 3.05503 D1 -1.15725 0.00003 0.00000 -0.00038 -0.00038 -1.15763 D2 -2.83558 -0.00000 0.00000 -0.00088 -0.00088 -2.83646 D3 2.07082 0.00001 0.00000 -0.00030 -0.00030 2.07053 D4 0.26913 -0.00007 0.00000 0.00038 0.00038 0.26951 D5 2.94273 -0.00003 0.00000 0.00048 0.00048 2.94321 D6 -0.27720 -0.00000 0.00000 0.00077 0.00077 -0.27643 D7 2.53433 -0.00000 0.00000 0.00093 0.00093 2.53527 D8 -1.99944 0.00000 0.00000 0.00032 0.00032 -1.99913 D9 0.81209 0.00000 0.00000 0.00048 0.00048 0.81256 D10 1.09932 -0.00000 0.00000 0.00020 0.00020 1.09952 D11 -2.37233 0.00000 0.00000 0.00036 0.00036 -2.37198 D12 1.71109 0.00003 0.00000 -0.00007 -0.00007 1.71102 D13 -1.22827 0.00003 0.00000 0.00014 0.00014 -1.22812 D14 -0.96951 -0.00000 0.00000 -0.00020 -0.00020 -0.96971 D15 2.37431 -0.00000 0.00000 0.00002 0.00002 2.37434 D16 0.93164 -0.00012 0.00000 -0.00030 -0.00030 0.93134 D17 -0.55474 0.00000 0.00000 0.00019 0.00019 -0.55455 D18 1.46296 0.00001 0.00000 0.00020 0.00020 1.46316 D19 -2.68409 0.00000 0.00000 0.00017 0.00017 -2.68392 D20 2.38122 -0.00000 0.00000 -0.00022 -0.00022 2.38101 D21 -1.88426 0.00001 0.00000 -0.00020 -0.00020 -1.88446 D22 0.25188 -0.00000 0.00000 -0.00023 -0.00023 0.25164 D23 -0.45292 -0.00001 0.00000 -0.00023 -0.00023 -0.45315 D24 2.90962 -0.00000 0.00000 -0.00034 -0.00034 2.90928 D25 2.86560 -0.00000 0.00000 0.00012 0.00012 2.86572 D26 -0.05504 -0.00000 0.00000 0.00001 0.00001 -0.05504 D27 0.19553 0.00000 0.00000 0.00034 0.00034 0.19587 D28 -2.92922 0.00001 0.00000 0.00039 0.00039 -2.92883 D29 -3.12797 0.00000 0.00000 -0.00002 -0.00002 -3.12799 D30 0.03046 0.00000 0.00000 0.00003 0.00003 0.03049 D31 -2.76645 -0.00000 0.00000 -0.00019 -0.00019 -2.76665 D32 0.05908 -0.00000 0.00000 -0.00004 -0.00004 0.05904 D33 0.54353 -0.00001 0.00000 -0.00068 -0.00068 0.54285 D34 -2.91413 -0.00000 0.00000 -0.00052 -0.00052 -2.91465 D35 -0.04150 0.00000 0.00000 0.00006 0.00006 -0.04144 D36 3.11771 0.00000 0.00000 -0.00003 -0.00003 3.11768 D37 2.94754 0.00000 0.00000 0.00050 0.00050 2.94804 D38 -0.17644 0.00000 0.00000 0.00041 0.00041 -0.17603 D39 0.12719 -0.00000 0.00000 0.00038 0.00038 0.12757 D40 -2.03177 -0.00000 0.00000 0.00044 0.00044 -2.03134 D41 2.17383 -0.00000 0.00000 0.00041 0.00041 2.17425 D42 -2.82966 -0.00000 0.00000 -0.00015 -0.00015 -2.82982 D43 1.29455 -0.00000 0.00000 -0.00009 -0.00009 1.29446 D44 -0.78302 -0.00000 0.00000 -0.00011 -0.00011 -0.78314 D45 0.72655 -0.00000 0.00000 -0.00019 -0.00019 0.72636 D46 -1.32135 -0.00002 0.00000 -0.00027 -0.00027 -1.32163 D47 2.84556 -0.00001 0.00000 -0.00019 -0.00019 2.84537 D48 -2.45264 0.00001 0.00000 -0.00003 -0.00003 -2.45266 D49 1.78265 -0.00001 0.00000 -0.00011 -0.00011 1.78254 D50 -0.33363 0.00000 0.00000 -0.00002 -0.00002 -0.33365 D51 0.16353 0.00000 0.00000 0.00026 0.00026 0.16379 D52 -3.12354 0.00000 0.00000 0.00011 0.00011 -3.12343 D53 -2.94660 -0.00000 0.00000 0.00012 0.00012 -2.94647 D54 0.04952 -0.00000 0.00000 -0.00003 -0.00003 0.04949 D55 0.01850 -0.00001 0.00000 -0.00018 -0.00018 0.01832 D56 -3.14109 -0.00000 0.00000 -0.00013 -0.00013 -3.14122 D57 3.12625 0.00000 0.00000 -0.00003 -0.00003 3.12622 D58 -0.03334 0.00000 0.00000 0.00002 0.00002 -0.03332 D59 2.90681 0.00001 0.00000 -0.00018 -0.00018 2.90663 D60 -0.04718 0.00000 0.00000 0.00002 0.00002 -0.04715 D61 -0.21768 0.00001 0.00000 -0.00028 -0.00028 -0.21795 D62 3.11152 0.00000 0.00000 -0.00007 -0.00007 3.11145 D63 0.02741 -0.00000 0.00000 -0.00001 -0.00001 0.02740 D64 -3.12747 -0.00000 0.00000 -0.00003 -0.00003 -3.12750 D65 -3.12995 -0.00000 0.00000 0.00008 0.00008 -3.12987 D66 -0.00164 -0.00000 0.00000 0.00006 0.00006 -0.00158 D67 -0.17012 0.00000 0.00000 0.00025 0.00025 -0.16986 D68 1.94817 0.00000 0.00000 0.00026 0.00026 1.94843 D69 -2.24494 0.00000 0.00000 0.00028 0.00028 -2.24467 D70 2.99044 0.00001 0.00000 0.00014 0.00014 2.99058 D71 -1.17447 0.00000 0.00000 0.00015 0.00015 -1.17431 D72 0.91561 0.00000 0.00000 0.00017 0.00017 0.91578 D73 0.15250 0.00000 0.00000 -0.00023 -0.00023 0.15227 D74 2.17525 -0.00000 0.00000 -0.00020 -0.00020 2.17505 D75 -1.98247 0.00000 0.00000 -0.00023 -0.00023 -1.98270 D76 -2.99185 -0.00000 0.00000 0.00001 0.00001 -2.99184 D77 -0.96910 -0.00000 0.00000 0.00004 0.00004 -0.96906 D78 1.15637 -0.00000 0.00000 0.00001 0.00001 1.15638 D79 3.13096 -0.00001 0.00000 0.00019 0.00019 3.13115 D80 -0.04292 -0.00000 0.00000 0.00029 0.00029 -0.04263 D81 -0.00822 -0.00000 0.00000 -0.00003 -0.00003 -0.00825 D82 3.10108 0.00000 0.00000 0.00008 0.00008 3.10116 D83 0.00242 0.00000 0.00000 -0.00017 -0.00017 0.00225 D84 -3.13395 0.00001 0.00000 -0.00011 -0.00011 -3.13407 D85 -3.14143 0.00000 0.00000 0.00003 0.00003 -3.14140 D86 0.00538 0.00001 0.00000 0.00009 0.00009 0.00547 D87 0.00785 0.00000 0.00000 -0.00004 -0.00004 0.00781 D88 -3.10098 -0.00000 0.00000 -0.00015 -0.00015 -3.10113 D89 3.10455 0.00000 0.00000 0.00011 0.00011 3.10466 D90 -0.00428 -0.00000 0.00000 0.00000 0.00000 -0.00428 D91 -0.00431 0.00000 0.00000 0.00009 0.00009 -0.00422 D92 3.13096 -0.00000 0.00000 -0.00006 -0.00006 3.13089 D93 -3.10295 -0.00000 0.00000 -0.00005 -0.00005 -3.10300 D94 0.03232 -0.00000 0.00000 -0.00021 -0.00021 0.03211 D95 0.03294 -0.00000 0.00000 -0.00038 -0.00038 0.03257 D96 2.12775 -0.00000 0.00000 -0.00033 -0.00033 2.12742 D97 -2.06055 -0.00001 0.00000 -0.00034 -0.00034 -2.06089 D98 3.12282 -0.00000 0.00000 -0.00020 -0.00020 3.12262 D99 -1.06556 -0.00000 0.00000 -0.00016 -0.00016 -1.06572 D100 1.02933 -0.00000 0.00000 -0.00016 -0.00016 1.02916 D101 1.14042 -0.00001 0.00000 0.00006 0.00006 1.14048 D102 -1.93508 -0.00001 0.00000 0.00004 0.00004 -1.93504 D103 -0.94414 0.00000 0.00000 0.00005 0.00005 -0.94409 D104 2.26354 0.00000 0.00000 0.00003 0.00003 2.26357 D105 -3.02002 0.00001 0.00000 0.00011 0.00011 -3.01991 D106 0.18766 0.00000 0.00000 0.00009 0.00009 0.18775 D107 0.00656 -0.00000 0.00000 -0.00006 -0.00006 0.00651 D108 3.12848 -0.00000 0.00000 0.00004 0.00004 3.12852 D109 -3.11625 -0.00000 0.00000 0.00000 0.00000 -3.11625 D110 0.00566 0.00000 0.00000 0.00010 0.00010 0.00577 D111 3.11001 0.00000 0.00000 0.00026 0.00026 3.11027 D112 -1.07608 0.00000 0.00000 0.00027 0.00027 -1.07581 D113 1.05133 0.00000 0.00000 0.00025 0.00025 1.05158 D114 -1.03652 0.00000 0.00000 0.00021 0.00021 -1.03631 D115 1.06058 0.00000 0.00000 0.00022 0.00022 1.06080 D116 -3.09520 -0.00000 0.00000 0.00020 0.00020 -3.09500 D117 1.05929 -0.00000 0.00000 0.00022 0.00022 1.05951 D118 -3.12680 -0.00000 0.00000 0.00023 0.00023 -3.12657 D119 -0.99939 -0.00000 0.00000 0.00021 0.00021 -0.99918 D120 -3.04684 -0.00000 0.00000 0.00002 0.00002 -3.04682 D121 -0.97698 -0.00000 0.00000 0.00002 0.00002 -0.97697 D122 1.13873 -0.00000 0.00000 -0.00000 -0.00000 1.13873 D123 1.08912 0.00000 0.00000 0.00008 0.00008 1.08920 D124 -3.12422 0.00000 0.00000 0.00008 0.00008 -3.12413 D125 -1.00851 0.00000 0.00000 0.00006 0.00006 -1.00844 D126 -0.98644 0.00000 0.00000 0.00006 0.00006 -0.98639 D127 1.08341 0.00000 0.00000 0.00006 0.00006 1.08347 D128 -3.08407 0.00000 0.00000 0.00004 0.00004 -3.08403 D129 -3.00728 0.00000 0.00000 0.00020 0.00020 -3.00708 D130 -0.93013 0.00000 0.00000 0.00019 0.00019 -0.92993 D131 1.20080 0.00000 0.00000 0.00022 0.00022 1.20102 D132 -0.92502 -0.00000 0.00000 0.00020 0.00020 -0.92482 D133 1.15214 -0.00000 0.00000 0.00019 0.00019 1.15233 D134 -3.00012 0.00000 0.00000 0.00022 0.00022 -2.99990 D135 1.19667 -0.00000 0.00000 0.00019 0.00019 1.19686 D136 -3.00936 -0.00000 0.00000 0.00018 0.00018 -3.00918 D137 -0.87843 0.00000 0.00000 0.00021 0.00021 -0.87822 D138 0.00355 -0.00000 0.00000 -0.00001 -0.00001 0.00354 D139 -3.12322 -0.00000 0.00000 0.00002 0.00002 -3.12320 D140 3.12508 -0.00000 0.00000 0.00005 0.00005 3.12513 D141 -0.00169 -0.00000 0.00000 0.00007 0.00007 -0.00162 D142 -3.07145 0.00000 0.00000 -0.00026 -0.00026 -3.07171 D143 -1.00423 0.00000 0.00000 -0.00029 -0.00029 -1.00452 D144 1.13328 -0.00000 0.00000 -0.00031 -0.00031 1.13297 D145 1.11011 0.00000 0.00000 -0.00029 -0.00029 1.10983 D146 -3.10585 0.00000 0.00000 -0.00032 -0.00032 -3.10617 D147 -0.96834 0.00000 0.00000 -0.00033 -0.00033 -0.96867 D148 -0.99931 -0.00000 0.00000 -0.00030 -0.00030 -0.99961 D149 1.06791 -0.00000 0.00000 -0.00033 -0.00033 1.06758 D150 -3.07777 -0.00000 0.00000 -0.00035 -0.00035 -3.07811 D151 3.12217 -0.00000 0.00000 -0.00002 -0.00002 3.12215 D152 -1.07109 -0.00000 0.00000 -0.00006 -0.00006 -1.07116 D153 1.04085 0.00000 0.00000 0.00002 0.00002 1.04087 D154 -1.03236 -0.00000 0.00000 -0.00001 -0.00001 -1.03238 D155 1.05756 -0.00000 0.00000 -0.00005 -0.00005 1.05751 D156 -3.11368 0.00000 0.00000 0.00003 0.00003 -3.11365 D157 1.05643 0.00000 0.00000 -0.00001 -0.00001 1.05642 D158 -3.13683 -0.00000 0.00000 -0.00005 -0.00005 -3.13688 D159 -1.02489 0.00000 0.00000 0.00003 0.00003 -1.02485 D160 3.08700 -0.00000 0.00000 -0.00021 -0.00021 3.08679 D161 -1.11634 -0.00000 0.00000 -0.00019 -0.00019 -1.11653 D162 1.00775 -0.00000 0.00000 -0.00020 -0.00020 1.00755 D163 0.98178 -0.00000 0.00000 -0.00019 -0.00019 0.98159 D164 3.06162 -0.00000 0.00000 -0.00017 -0.00017 3.06145 D165 -1.09747 -0.00000 0.00000 -0.00018 -0.00018 -1.09765 D166 -1.12586 0.00000 0.00000 -0.00019 -0.00019 -1.12605 D167 0.95398 0.00000 0.00000 -0.00017 -0.00017 0.95381 D168 3.07807 0.00000 0.00000 -0.00018 -0.00018 3.07789 D169 -0.00064 -0.00001 0.00000 -0.00011 -0.00011 -0.00075 D170 -3.13508 -0.00000 0.00000 0.00007 0.00007 -3.13502 D171 -3.13631 -0.00000 0.00000 -0.00005 -0.00005 -3.13636 D172 0.01243 0.00000 0.00000 0.00013 0.00013 0.01256 D173 -3.14048 0.00000 0.00000 0.00013 0.00013 -3.14035 D174 -1.06521 -0.00000 0.00000 0.00010 0.00010 -1.06510 D175 1.07159 0.00000 0.00000 0.00015 0.00015 1.07174 D176 1.07342 -0.00000 0.00000 0.00009 0.00009 1.07351 D177 -3.13449 -0.00000 0.00000 0.00007 0.00007 -3.13442 D178 -0.99769 0.00000 0.00000 0.00011 0.00011 -0.99759 D179 -1.07247 0.00000 0.00000 0.00008 0.00008 -1.07239 D180 1.00281 -0.00000 0.00000 0.00005 0.00005 1.00286 D181 3.13961 0.00000 0.00000 0.00009 0.00009 3.13970 D182 -3.13770 -0.00000 0.00000 -0.00012 -0.00012 -3.13782 D183 -1.05265 -0.00000 0.00000 -0.00011 -0.00011 -1.05276 D184 1.06743 -0.00000 0.00000 -0.00012 -0.00012 1.06730 D185 -1.05376 -0.00000 0.00000 -0.00008 -0.00008 -1.05384 D186 1.03129 -0.00000 0.00000 -0.00007 -0.00007 1.03122 D187 -3.13182 -0.00000 0.00000 -0.00008 -0.00008 -3.13190 D188 1.08477 0.00000 0.00000 -0.00009 -0.00009 1.08469 D189 -3.11336 0.00000 0.00000 -0.00007 -0.00007 -3.11344 D190 -0.99329 0.00000 0.00000 -0.00009 -0.00009 -0.99337 D191 3.11874 -0.00000 0.00000 -0.00043 -0.00043 3.11831 D192 -1.08877 -0.00000 0.00000 -0.00042 -0.00042 -1.08919 D193 1.02640 -0.00000 0.00000 -0.00042 -0.00042 1.02597 D194 1.03565 -0.00000 0.00000 -0.00041 -0.00041 1.03523 D195 3.11132 -0.00000 0.00000 -0.00041 -0.00041 3.11091 D196 -1.05670 -0.00000 0.00000 -0.00041 -0.00041 -1.05710 D197 -1.10332 -0.00000 0.00000 -0.00044 -0.00044 -1.10376 D198 0.97235 -0.00000 0.00000 -0.00043 -0.00043 0.97192 D199 3.08752 -0.00000 0.00000 -0.00043 -0.00043 3.08709 D200 0.04450 -0.00000 0.00000 -0.00001 -0.00001 0.04448 D201 -3.09209 -0.00000 0.00000 0.00001 0.00001 -3.09208 D202 3.12472 0.00000 0.00000 0.00001 0.00001 3.12473 D203 -0.01187 0.00000 0.00000 0.00003 0.00003 -0.01184 D204 3.08808 -0.00000 0.00000 -0.00001 -0.00001 3.08807 D205 -0.04794 0.00000 0.00000 0.00002 0.00002 -0.04792 D206 0.01174 -0.00000 0.00000 -0.00003 -0.00003 0.01171 D207 -3.12427 0.00000 0.00000 -0.00000 -0.00000 -3.12428 D208 -3.13991 -0.00000 0.00000 -0.00002 -0.00002 -3.13994 D209 0.00393 -0.00000 0.00000 -0.00001 -0.00001 0.00391 D210 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D211 -3.13263 -0.00000 0.00000 0.00001 0.00001 -3.13263 D212 -3.14042 -0.00000 0.00000 -0.00001 -0.00001 -3.14044 D213 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D214 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D215 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13479 D216 3.13455 0.00000 0.00000 0.00001 0.00001 3.13456 D217 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00464 D218 -0.00365 0.00000 0.00000 0.00001 0.00001 -0.00364 D219 3.14033 0.00000 0.00000 0.00001 0.00001 3.14034 D220 -0.00375 0.00000 0.00000 0.00001 0.00001 -0.00374 D221 3.13233 -0.00000 0.00000 -0.00001 -0.00001 3.13232 D222 3.14023 0.00000 0.00000 0.00001 0.00001 3.14024 D223 -0.00688 -0.00000 0.00000 -0.00001 -0.00001 -0.00689 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001939 0.001800 NO RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-7.019225D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.26 -DE/DX = 0.0 ! ! R2 R(1,5) 2.247 -DE/DX = 0.0 ! ! R3 R(1,13) 1.9126 -DE/DX = 0.0 ! ! R4 R(1,31) 1.8937 -DE/DX = 0.0 ! ! R5 R(2,79) 2.044 -DE/DX = 0.0 ! ! R6 R(3,4) 2.0291 -DE/DX = 0.0 ! ! R7 R(4,5) 2.057 -DE/DX = 0.0 ! ! R8 R(6,12) 1.5618 -DE/DX = 0.0 ! ! R9 R(6,13) 1.3698 -DE/DX = 0.0 ! ! R10 R(6,14) 1.3906 -DE/DX = 0.0 ! ! R11 R(7,13) 1.3669 -DE/DX = 0.0 ! ! R12 R(7,16) 1.3968 -DE/DX = 0.0 ! ! R13 R(7,18) 1.5002 -DE/DX = 0.0 ! ! R14 R(8,12) 1.5613 -DE/DX = 0.0 ! ! R15 R(8,31) 1.3639 -DE/DX = 0.0 ! ! R16 R(8,32) 1.3899 -DE/DX = 0.0 ! ! R17 R(9,31) 1.3619 -DE/DX = 0.0 ! ! R18 R(9,34) 1.3961 -DE/DX = 0.0 ! ! R19 R(9,36) 1.4945 -DE/DX = 0.0 ! ! R20 R(10,12) 1.5846 -DE/DX = 0.0 ! ! R21 R(10,49) 1.3357 -DE/DX = 0.0 ! ! R22 R(10,51) 1.3826 -DE/DX = 0.0 ! ! R23 R(11,49) 1.3436 -DE/DX = 0.0 ! ! R24 R(11,53) 1.3868 -DE/DX = 0.0 ! ! R25 R(11,55) 1.4985 -DE/DX = 0.0 ! ! R26 R(12,68) 1.6221 -DE/DX = 0.0 ! ! R27 R(14,15) 1.0855 -DE/DX = 0.0 ! ! R28 R(14,16) 1.3576 -DE/DX = 0.0 ! ! R29 R(16,17) 1.0842 -DE/DX = 0.0 ! ! R30 R(18,19) 1.532 -DE/DX = 0.0 ! ! R31 R(18,23) 1.5363 -DE/DX = 0.0 ! ! R32 R(18,27) 1.5445 -DE/DX = 0.0 ! ! R33 R(19,20) 1.1014 -DE/DX = 0.0 ! ! R34 R(19,21) 1.0986 -DE/DX = 0.0 ! ! R35 R(19,22) 1.1024 -DE/DX = 0.0 ! ! R36 R(23,24) 1.1017 -DE/DX = 0.0 ! ! R37 R(23,25) 1.1029 -DE/DX = 0.0 ! ! R38 R(23,26) 1.0991 -DE/DX = 0.0 ! ! R39 R(27,28) 1.1008 -DE/DX = 0.0 ! ! R40 R(27,29) 1.102 -DE/DX = 0.0 ! ! R41 R(27,30) 1.1003 -DE/DX = 0.0 ! ! R42 R(32,33) 1.0858 -DE/DX = 0.0 ! ! R43 R(32,34) 1.3596 -DE/DX = 0.0 ! ! R44 R(34,35) 1.0845 -DE/DX = 0.0 ! ! R45 R(36,37) 1.5329 -DE/DX = 0.0 ! ! R46 R(36,41) 1.538 -DE/DX = 0.0 ! ! R47 R(36,45) 1.5409 -DE/DX = 0.0 ! ! R48 R(37,38) 1.1018 -DE/DX = 0.0 ! ! R49 R(37,39) 1.1002 -DE/DX = 0.0 ! ! R50 R(37,40) 1.0995 -DE/DX = 0.0 ! ! R51 R(41,42) 1.1017 -DE/DX = 0.0 ! ! R52 R(41,43) 1.1009 -DE/DX = 0.0 ! ! R53 R(41,44) 1.1026 -DE/DX = 0.0 ! ! R54 R(45,46) 1.1009 -DE/DX = 0.0 ! ! R55 R(45,47) 1.1006 -DE/DX = 0.0 ! ! R56 R(45,48) 1.1022 -DE/DX = 0.0 ! ! R57 R(49,50) 1.0854 -DE/DX = 0.0 ! ! R58 R(51,52) 1.0871 -DE/DX = 0.0 ! ! R59 R(51,53) 1.3653 -DE/DX = 0.0 ! ! R60 R(53,54) 1.0845 -DE/DX = 0.0 ! ! R61 R(55,56) 1.5309 -DE/DX = 0.0 ! ! R62 R(55,60) 1.5365 -DE/DX = 0.0 ! ! R63 R(55,64) 1.5376 -DE/DX = 0.0 ! ! R64 R(56,57) 1.0996 -DE/DX = 0.0 ! ! R65 R(56,58) 1.102 -DE/DX = 0.0 ! ! R66 R(56,59) 1.1022 -DE/DX = 0.0 ! ! R67 R(60,61) 1.1006 -DE/DX = 0.0 ! ! R68 R(60,62) 1.1013 -DE/DX = 0.0 ! ! R69 R(60,63) 1.1013 -DE/DX = 0.0 ! ! R70 R(64,65) 1.1009 -DE/DX = 0.0 ! ! R71 R(64,66) 1.1018 -DE/DX = 0.0 ! ! R72 R(64,67) 1.1019 -DE/DX = 0.0 ! ! R73 R(68,69) 1.4133 -DE/DX = 0.0 ! ! R74 R(68,77) 1.4072 -DE/DX = 0.0 ! ! R75 R(69,70) 1.0981 -DE/DX = 0.0 ! ! R76 R(69,71) 1.3979 -DE/DX = 0.0 ! ! R77 R(71,72) 1.0938 -DE/DX = 0.0 ! ! R78 R(71,73) 1.4034 -DE/DX = 0.0 ! ! R79 R(73,74) 1.0935 -DE/DX = 0.0 ! ! R80 R(73,75) 1.3987 -DE/DX = 0.0 ! ! R81 R(75,76) 1.0938 -DE/DX = 0.0 ! ! R82 R(75,77) 1.4042 -DE/DX = 0.0 ! ! R83 R(77,78) 1.0958 -DE/DX = 0.0 ! ! A1 A(2,1,5) 97.0566 -DE/DX = -0.0001 ! ! A2 A(2,1,13) 153.0761 -DE/DX = 0.0 ! ! A3 A(2,1,31) 87.3171 -DE/DX = 0.0 ! ! A4 A(5,1,13) 86.4983 -DE/DX = 0.0001 ! ! A5 A(13,1,31) 87.3788 -DE/DX = 0.0 ! ! A6 A(1,2,79) 116.9439 -DE/DX = -0.0002 ! ! A7 A(3,4,5) 103.8096 -DE/DX = 0.0 ! ! A8 A(1,5,4) 111.6661 -DE/DX = -0.0001 ! ! A9 A(12,6,13) 123.5253 -DE/DX = 0.0 ! ! A10 A(12,6,14) 125.7995 -DE/DX = 0.0 ! ! A11 A(13,6,14) 109.8019 -DE/DX = 0.0 ! ! A12 A(13,7,16) 109.6853 -DE/DX = 0.0 ! ! A13 A(13,7,18) 128.8353 -DE/DX = 0.0 ! ! A14 A(16,7,18) 120.7889 -DE/DX = 0.0 ! ! A15 A(12,8,31) 122.1324 -DE/DX = 0.0 ! ! A16 A(12,8,32) 128.0337 -DE/DX = 0.0 ! ! A17 A(31,8,32) 109.8055 -DE/DX = 0.0 ! ! A18 A(31,9,34) 109.6707 -DE/DX = 0.0 ! ! A19 A(31,9,36) 128.4711 -DE/DX = 0.0 ! ! A20 A(34,9,36) 121.851 -DE/DX = 0.0 ! ! A21 A(12,10,49) 128.7149 -DE/DX = 0.0 ! ! A22 A(12,10,51) 123.6425 -DE/DX = 0.0 ! ! A23 A(49,10,51) 107.6425 -DE/DX = 0.0 ! ! A24 A(49,11,53) 107.8971 -DE/DX = 0.0 ! ! A25 A(49,11,55) 127.7632 -DE/DX = 0.0 ! ! A26 A(53,11,55) 124.2875 -DE/DX = 0.0 ! ! A27 A(6,12,8) 107.3034 -DE/DX = 0.0 ! ! A28 A(6,12,10) 109.4795 -DE/DX = 0.0 ! ! A29 A(6,12,68) 110.671 -DE/DX = 0.0 ! ! A30 A(8,12,10) 106.8476 -DE/DX = 0.0 ! ! A31 A(8,12,68) 111.6181 -DE/DX = 0.0 ! ! A32 A(10,12,68) 110.7806 -DE/DX = 0.0 ! ! A33 A(1,13,6) 112.7275 -DE/DX = 0.0 ! ! A34 A(1,13,7) 139.4357 -DE/DX = 0.0 ! ! A35 A(6,13,7) 105.9001 -DE/DX = 0.0 ! ! A36 A(6,14,15) 122.0933 -DE/DX = 0.0 ! ! A37 A(6,14,16) 107.3393 -DE/DX = 0.0 ! ! A38 A(15,14,16) 130.5588 -DE/DX = 0.0 ! ! A39 A(7,16,14) 107.1613 -DE/DX = 0.0 ! ! A40 A(7,16,17) 122.1232 -DE/DX = 0.0 ! ! A41 A(14,16,17) 130.7061 -DE/DX = 0.0 ! ! A42 A(7,18,19) 110.6396 -DE/DX = 0.0 ! ! A43 A(7,18,23) 109.5777 -DE/DX = 0.0 ! ! A44 A(7,18,27) 107.8432 -DE/DX = 0.0 ! ! A45 A(19,18,23) 111.7806 -DE/DX = 0.0 ! ! A46 A(19,18,27) 107.4631 -DE/DX = 0.0 ! ! A47 A(23,18,27) 109.4297 -DE/DX = 0.0 ! ! A48 A(18,19,20) 107.7236 -DE/DX = 0.0 ! ! A49 A(18,19,21) 112.8551 -DE/DX = 0.0 ! ! A50 A(18,19,22) 109.7719 -DE/DX = 0.0 ! ! A51 A(20,19,21) 108.826 -DE/DX = 0.0 ! ! A52 A(20,19,22) 108.4946 -DE/DX = 0.0 ! ! A53 A(21,19,22) 109.0706 -DE/DX = 0.0 ! ! A54 A(18,23,24) 109.0087 -DE/DX = 0.0 ! ! A55 A(18,23,25) 110.4321 -DE/DX = 0.0 ! ! A56 A(18,23,26) 111.0349 -DE/DX = 0.0 ! ! A57 A(24,23,25) 108.0788 -DE/DX = 0.0 ! ! A58 A(24,23,26) 109.0748 -DE/DX = 0.0 ! ! A59 A(25,23,26) 109.1503 -DE/DX = 0.0 ! ! A60 A(18,27,28) 108.3759 -DE/DX = 0.0 ! ! A61 A(18,27,29) 110.59 -DE/DX = 0.0 ! ! A62 A(18,27,30) 112.4053 -DE/DX = 0.0 ! ! A63 A(28,27,29) 108.6624 -DE/DX = 0.0 ! ! A64 A(28,27,30) 107.6843 -DE/DX = 0.0 ! ! A65 A(29,27,30) 109.0133 -DE/DX = 0.0 ! ! A66 A(1,31,8) 116.9161 -DE/DX = 0.0 ! ! A67 A(1,31,9) 136.1283 -DE/DX = 0.0 ! ! A68 A(8,31,9) 106.2011 -DE/DX = 0.0 ! ! A69 A(8,32,33) 122.1764 -DE/DX = 0.0 ! ! A70 A(8,32,34) 107.2085 -DE/DX = 0.0 ! ! A71 A(33,32,34) 130.6053 -DE/DX = 0.0 ! ! A72 A(9,34,32) 107.0347 -DE/DX = 0.0 ! ! A73 A(9,34,35) 122.2331 -DE/DX = 0.0 ! ! A74 A(32,34,35) 130.7267 -DE/DX = 0.0 ! ! A75 A(9,36,37) 111.1639 -DE/DX = 0.0 ! ! A76 A(9,36,41) 108.571 -DE/DX = 0.0 ! ! A77 A(9,36,45) 108.1382 -DE/DX = 0.0 ! ! A78 A(37,36,41) 110.1928 -DE/DX = 0.0 ! ! A79 A(37,36,45) 108.3965 -DE/DX = 0.0 ! ! A80 A(41,36,45) 110.3592 -DE/DX = 0.0 ! ! A81 A(36,37,38) 107.5187 -DE/DX = 0.0 ! ! A82 A(36,37,39) 110.9299 -DE/DX = 0.0 ! ! A83 A(36,37,40) 112.2969 -DE/DX = 0.0 ! ! A84 A(38,37,39) 108.4616 -DE/DX = 0.0 ! ! A85 A(38,37,40) 108.3459 -DE/DX = 0.0 ! ! A86 A(39,37,40) 109.1718 -DE/DX = 0.0 ! ! A87 A(36,41,42) 109.2012 -DE/DX = 0.0 ! ! A88 A(36,41,43) 110.1742 -DE/DX = 0.0 ! ! A89 A(36,41,44) 110.9698 -DE/DX = 0.0 ! ! A90 A(42,41,43) 109.0456 -DE/DX = 0.0 ! ! A91 A(42,41,44) 108.2494 -DE/DX = 0.0 ! ! A92 A(43,41,44) 109.1556 -DE/DX = 0.0 ! ! A93 A(36,45,46) 108.7469 -DE/DX = 0.0 ! ! A94 A(36,45,47) 112.2427 -DE/DX = 0.0 ! ! A95 A(36,45,48) 110.4412 -DE/DX = 0.0 ! ! A96 A(46,45,47) 107.7887 -DE/DX = 0.0 ! ! A97 A(46,45,48) 108.6462 -DE/DX = 0.0 ! ! A98 A(47,45,48) 108.8781 -DE/DX = 0.0 ! ! A99 A(10,49,11) 109.7501 -DE/DX = 0.0 ! ! A100 A(10,49,50) 124.5226 -DE/DX = 0.0 ! ! A101 A(11,49,50) 125.699 -DE/DX = 0.0 ! ! A102 A(10,51,52) 121.1146 -DE/DX = 0.0 ! ! A103 A(10,51,53) 107.9164 -DE/DX = 0.0 ! ! A104 A(52,51,53) 130.9682 -DE/DX = 0.0 ! ! A105 A(11,53,51) 106.7919 -DE/DX = 0.0 ! ! A106 A(11,53,54) 121.9072 -DE/DX = 0.0 ! ! A107 A(51,53,54) 131.2996 -DE/DX = 0.0 ! ! A108 A(11,55,56) 109.3294 -DE/DX = 0.0 ! ! A109 A(11,55,60) 107.9505 -DE/DX = 0.0 ! ! A110 A(11,55,64) 107.9094 -DE/DX = 0.0 ! ! A111 A(56,55,60) 110.3156 -DE/DX = 0.0 ! ! A112 A(56,55,64) 110.2695 -DE/DX = 0.0 ! ! A113 A(60,55,64) 110.9908 -DE/DX = 0.0 ! ! A114 A(55,56,57) 107.9481 -DE/DX = 0.0 ! ! A115 A(55,56,58) 111.2932 -DE/DX = 0.0 ! ! A116 A(55,56,59) 111.4859 -DE/DX = 0.0 ! ! A117 A(57,56,58) 108.4523 -DE/DX = 0.0 ! ! A118 A(57,56,59) 108.1657 -DE/DX = 0.0 ! ! A119 A(58,56,59) 109.3873 -DE/DX = 0.0 ! ! A120 A(55,60,61) 108.7787 -DE/DX = 0.0 ! ! A121 A(55,60,62) 110.7216 -DE/DX = 0.0 ! ! A122 A(55,60,63) 111.4094 -DE/DX = 0.0 ! ! A123 A(61,60,62) 108.7648 -DE/DX = 0.0 ! ! A124 A(61,60,63) 108.1005 -DE/DX = 0.0 ! ! A125 A(62,60,63) 108.9921 -DE/DX = 0.0 ! ! A126 A(55,64,65) 108.7195 -DE/DX = 0.0 ! ! A127 A(55,64,66) 111.2058 -DE/DX = 0.0 ! ! A128 A(55,64,67) 110.377 -DE/DX = 0.0 ! ! A129 A(65,64,66) 108.12 -DE/DX = 0.0 ! ! A130 A(65,64,67) 109.3043 -DE/DX = 0.0 ! ! A131 A(66,64,67) 109.0655 -DE/DX = 0.0 ! ! A132 A(12,68,69) 118.5069 -DE/DX = 0.0 ! ! A133 A(12,68,77) 124.2619 -DE/DX = 0.0 ! ! A134 A(69,68,77) 117.1291 -DE/DX = 0.0 ! ! A135 A(68,69,70) 118.781 -DE/DX = 0.0 ! ! A136 A(68,69,71) 121.8989 -DE/DX = 0.0 ! ! A137 A(70,69,71) 119.3195 -DE/DX = 0.0 ! ! A138 A(69,71,72) 120.1623 -DE/DX = 0.0 ! ! A139 A(69,71,73) 119.7787 -DE/DX = 0.0 ! ! A140 A(72,71,73) 120.0589 -DE/DX = 0.0 ! ! A141 A(71,73,74) 120.1931 -DE/DX = 0.0 ! ! A142 A(71,73,75) 119.5447 -DE/DX = 0.0 ! ! A143 A(74,73,75) 120.2619 -DE/DX = 0.0 ! ! A144 A(73,75,76) 120.0377 -DE/DX = 0.0 ! ! A145 A(73,75,77) 120.0802 -DE/DX = 0.0 ! ! A146 A(76,75,77) 119.882 -DE/DX = 0.0 ! ! A147 A(68,77,75) 121.5644 -DE/DX = 0.0 ! ! A148 A(68,77,78) 119.8201 -DE/DX = 0.0 ! ! A149 A(75,77,78) 118.6147 -DE/DX = 0.0 ! ! A150 L(5,1,31,2,-1) 184.3737 -DE/DX = 0.0 ! ! A151 L(5,1,31,2,-2) 175.0403 -DE/DX = 0.0 ! ! D1 D(5,1,2,79) -66.3273 -DE/DX = 0.0 ! ! D2 D(13,1,2,79) -162.5175 -DE/DX = 0.0 ! ! D3 D(31,1,2,79) 118.6324 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 15.4417 -DE/DX = -0.0001 ! ! D5 D(13,1,5,4) 168.6334 -DE/DX = 0.0 ! ! D6 D(2,1,13,6) -15.8381 -DE/DX = 0.0 ! ! D7 D(2,1,13,7) 145.26 -DE/DX = 0.0 ! ! D8 D(5,1,13,6) -114.5416 -DE/DX = 0.0 ! ! D9 D(5,1,13,7) 46.5565 -DE/DX = 0.0 ! ! D10 D(31,1,13,6) 62.9976 -DE/DX = 0.0 ! ! D11 D(31,1,13,7) -135.9043 -DE/DX = 0.0 ! ! D12 D(2,1,31,8) 98.0342 -DE/DX = 0.0 ! ! D13 D(2,1,31,9) -70.3663 -DE/DX = 0.0 ! ! D14 D(13,1,31,8) -55.5601 -DE/DX = 0.0 ! ! D15 D(13,1,31,9) 136.0394 -DE/DX = 0.0 ! ! D16 D(3,4,5,1) 53.3617 -DE/DX = -0.0001 ! ! D17 D(13,6,12,8) -31.7736 -DE/DX = 0.0 ! ! D18 D(13,6,12,10) 83.833 -DE/DX = 0.0 ! ! D19 D(13,6,12,68) -153.7771 -DE/DX = 0.0 ! ! D20 D(14,6,12,8) 136.4215 -DE/DX = 0.0 ! ! D21 D(14,6,12,10) -107.9718 -DE/DX = 0.0 ! ! D22 D(14,6,12,68) 14.4181 -DE/DX = 0.0 ! ! D23 D(12,6,13,1) -25.9637 -DE/DX = 0.0 ! ! D24 D(12,6,13,7) 166.6892 -DE/DX = 0.0 ! ! D25 D(14,6,13,1) 164.1938 -DE/DX = 0.0 ! ! D26 D(14,6,13,7) -3.1533 -DE/DX = 0.0 ! ! D27 D(12,6,14,15) 11.2226 -DE/DX = 0.0 ! ! D28 D(12,6,14,16) -167.8096 -DE/DX = 0.0 ! ! D29 D(13,6,14,15) -179.2208 -DE/DX = 0.0 ! ! D30 D(13,6,14,16) 1.7471 -DE/DX = 0.0 ! ! D31 D(16,7,13,1) -158.5172 -DE/DX = 0.0 ! ! D32 D(16,7,13,6) 3.3825 -DE/DX = 0.0 ! ! D33 D(18,7,13,1) 31.1031 -DE/DX = 0.0 ! ! D34 D(18,7,13,6) -166.9972 -DE/DX = 0.0 ! ! D35 D(13,7,16,14) -2.3741 -DE/DX = 0.0 ! ! D36 D(13,7,16,17) 178.6299 -DE/DX = 0.0 ! ! D37 D(18,7,16,14) 168.91 -DE/DX = 0.0 ! ! D38 D(18,7,16,17) -10.086 -DE/DX = 0.0 ! ! D39 D(13,7,18,19) 7.3091 -DE/DX = 0.0 ! ! D40 D(13,7,18,23) -116.3872 -DE/DX = 0.0 ! ! D41 D(13,7,18,27) 124.5753 -DE/DX = 0.0 ! ! D42 D(16,7,18,19) -162.1366 -DE/DX = 0.0 ! ! D43 D(16,7,18,23) 74.1671 -DE/DX = 0.0 ! ! D44 D(16,7,18,27) -44.8704 -DE/DX = 0.0 ! ! D45 D(31,8,12,6) 41.6171 -DE/DX = 0.0 ! ! D46 D(31,8,12,10) -75.7235 -DE/DX = 0.0 ! ! D47 D(31,8,12,68) 163.0276 -DE/DX = 0.0 ! ! D48 D(32,8,12,6) -140.5273 -DE/DX = 0.0 ! ! D49 D(32,8,12,10) 102.132 -DE/DX = 0.0 ! ! D50 D(32,8,12,68) -19.1168 -DE/DX = 0.0 ! ! D51 D(12,8,31,1) 9.3844 -DE/DX = 0.0 ! ! D52 D(12,8,31,9) -178.9595 -DE/DX = 0.0 ! ! D53 D(32,8,31,1) -168.8205 -DE/DX = 0.0 ! ! D54 D(32,8,31,9) 2.8356 -DE/DX = 0.0 ! ! D55 D(12,8,32,33) 1.0495 -DE/DX = 0.0 ! ! D56 D(12,8,32,34) -179.9788 -DE/DX = 0.0 ! ! D57 D(31,8,32,33) 179.1194 -DE/DX = 0.0 ! ! D58 D(31,8,32,34) -1.9088 -DE/DX = 0.0 ! ! D59 D(34,9,31,1) 166.5379 -DE/DX = 0.0 ! ! D60 D(34,9,31,8) -2.7017 -DE/DX = 0.0 ! ! D61 D(36,9,31,1) -12.4877 -DE/DX = 0.0 ! ! D62 D(36,9,31,8) 178.2727 -DE/DX = 0.0 ! ! D63 D(31,9,34,32) 1.5696 -DE/DX = 0.0 ! ! D64 D(31,9,34,35) -179.1923 -DE/DX = 0.0 ! ! D65 D(36,9,34,32) -179.3285 -DE/DX = 0.0 ! ! D66 D(36,9,34,35) -0.0904 -DE/DX = 0.0 ! ! D67 D(31,9,36,37) -9.7325 -DE/DX = 0.0 ! ! D68 D(31,9,36,41) 111.6367 -DE/DX = 0.0 ! ! D69 D(31,9,36,45) -128.6099 -DE/DX = 0.0 ! ! D70 D(34,9,36,37) 171.3477 -DE/DX = 0.0 ! ! D71 D(34,9,36,41) -67.2831 -DE/DX = 0.0 ! ! D72 D(34,9,36,45) 52.4703 -DE/DX = 0.0 ! ! D73 D(49,10,12,6) 8.7242 -DE/DX = 0.0 ! ! D74 D(49,10,12,8) 124.621 -DE/DX = 0.0 ! ! D75 D(49,10,12,68) -113.6003 -DE/DX = 0.0 ! ! D76 D(51,10,12,6) -171.4198 -DE/DX = 0.0 ! ! D77 D(51,10,12,8) -55.523 -DE/DX = 0.0 ! ! D78 D(51,10,12,68) 66.2557 -DE/DX = 0.0 ! ! D79 D(12,10,49,11) 179.4017 -DE/DX = 0.0 ! ! D80 D(12,10,49,50) -2.4425 -DE/DX = 0.0 ! ! D81 D(51,10,49,11) -0.4725 -DE/DX = 0.0 ! ! D82 D(51,10,49,50) 177.6833 -DE/DX = 0.0 ! ! D83 D(12,10,51,52) 0.129 -DE/DX = 0.0 ! ! D84 D(12,10,51,53) -179.5687 -DE/DX = 0.0 ! ! D85 D(49,10,51,52) -179.9889 -DE/DX = 0.0 ! ! D86 D(49,10,51,53) 0.3134 -DE/DX = 0.0 ! ! D87 D(53,11,49,10) 0.4475 -DE/DX = 0.0 ! ! D88 D(53,11,49,50) -177.6814 -DE/DX = 0.0 ! ! D89 D(55,11,49,10) 177.8838 -DE/DX = 0.0 ! ! D90 D(55,11,49,50) -0.2451 -DE/DX = 0.0 ! ! D91 D(49,11,53,51) -0.2416 -DE/DX = 0.0 ! ! D92 D(49,11,53,54) 179.387 -DE/DX = 0.0 ! ! D93 D(55,11,53,51) -177.7886 -DE/DX = 0.0 ! ! D94 D(55,11,53,54) 1.8399 -DE/DX = 0.0 ! ! D95 D(49,11,55,56) 1.866 -DE/DX = 0.0 ! ! D96 D(49,11,55,60) 121.892 -DE/DX = 0.0 ! ! D97 D(49,11,55,64) -118.0802 -DE/DX = 0.0 ! ! D98 D(53,11,55,56) 178.9129 -DE/DX = 0.0 ! ! D99 D(53,11,55,60) -61.0611 -DE/DX = 0.0 ! ! D100 D(53,11,55,64) 58.9666 -DE/DX = 0.0 ! ! D101 D(6,12,68,69) 65.3447 -DE/DX = 0.0 ! ! D102 D(6,12,68,77) -110.8699 -DE/DX = 0.0 ! ! D103 D(8,12,68,69) -54.0923 -DE/DX = 0.0 ! ! D104 D(8,12,68,77) 129.6931 -DE/DX = 0.0 ! ! D105 D(10,12,68,69) -173.0283 -DE/DX = 0.0 ! ! D106 D(10,12,68,77) 10.7571 -DE/DX = 0.0 ! ! D107 D(6,14,16,7) 0.3729 -DE/DX = 0.0 ! ! D108 D(6,14,16,17) 179.2512 -DE/DX = 0.0 ! ! D109 D(15,14,16,7) -178.5479 -DE/DX = 0.0 ! ! D110 D(15,14,16,17) 0.3304 -DE/DX = 0.0 ! ! D111 D(7,18,19,20) 178.2054 -DE/DX = 0.0 ! ! D112 D(7,18,19,21) -61.6394 -DE/DX = 0.0 ! ! D113 D(7,18,19,22) 60.251 -DE/DX = 0.0 ! ! D114 D(23,18,19,20) -59.3761 -DE/DX = 0.0 ! ! D115 D(23,18,19,21) 60.7792 -DE/DX = 0.0 ! ! D116 D(23,18,19,22) -177.3304 -DE/DX = 0.0 ! ! D117 D(27,18,19,20) 60.7056 -DE/DX = 0.0 ! ! D118 D(27,18,19,21) -179.1391 -DE/DX = 0.0 ! ! D119 D(27,18,19,22) -57.2488 -DE/DX = 0.0 ! ! D120 D(7,18,23,24) -174.5698 -DE/DX = 0.0 ! ! D121 D(7,18,23,25) -55.976 -DE/DX = 0.0 ! ! D122 D(7,18,23,26) 65.2442 -DE/DX = 0.0 ! ! D123 D(19,18,23,24) 62.4065 -DE/DX = 0.0 ! ! D124 D(19,18,23,25) -178.9997 -DE/DX = 0.0 ! ! D125 D(19,18,23,26) -57.7795 -DE/DX = 0.0 ! ! D126 D(27,18,23,24) -56.5157 -DE/DX = 0.0 ! ! D127 D(27,18,23,25) 62.078 -DE/DX = 0.0 ! ! D128 D(27,18,23,26) -176.7018 -DE/DX = 0.0 ! ! D129 D(7,18,27,28) -172.293 -DE/DX = 0.0 ! ! D130 D(7,18,27,29) -53.2813 -DE/DX = 0.0 ! ! D131 D(7,18,27,30) 68.8133 -DE/DX = 0.0 ! ! D132 D(19,18,27,28) -52.9881 -DE/DX = 0.0 ! ! D133 D(19,18,27,29) 66.0237 -DE/DX = 0.0 ! ! D134 D(19,18,27,30) -171.8818 -DE/DX = 0.0 ! ! D135 D(23,18,27,28) 68.5751 -DE/DX = 0.0 ! ! D136 D(23,18,27,29) -172.4131 -DE/DX = 0.0 ! ! D137 D(23,18,27,30) -50.3185 -DE/DX = 0.0 ! ! D138 D(8,32,34,9) 0.203 -DE/DX = 0.0 ! ! D139 D(8,32,34,35) -178.9464 -DE/DX = 0.0 ! ! D140 D(33,32,34,9) 179.0566 -DE/DX = 0.0 ! ! D141 D(33,32,34,35) -0.0928 -DE/DX = 0.0 ! ! D142 D(9,36,37,38) -175.9959 -DE/DX = 0.0 ! ! D143 D(9,36,37,39) -57.5548 -DE/DX = 0.0 ! ! D144 D(9,36,37,40) 64.9146 -DE/DX = 0.0 ! ! D145 D(41,36,37,38) 63.5885 -DE/DX = 0.0 ! ! D146 D(41,36,37,39) -177.9703 -DE/DX = 0.0 ! ! D147 D(41,36,37,40) -55.5009 -DE/DX = 0.0 ! ! D148 D(45,36,37,38) -57.2736 -DE/DX = 0.0 ! ! D149 D(45,36,37,39) 61.1676 -DE/DX = 0.0 ! ! D150 D(45,36,37,40) -176.363 -DE/DX = 0.0 ! ! D151 D(9,36,41,42) 178.8858 -DE/DX = 0.0 ! ! D152 D(9,36,41,43) -61.3728 -DE/DX = 0.0 ! ! D153 D(9,36,41,44) 59.6375 -DE/DX = 0.0 ! ! D154 D(37,36,41,42) -59.1508 -DE/DX = 0.0 ! ! D155 D(37,36,41,43) 60.5906 -DE/DX = 0.0 ! ! D156 D(37,36,41,44) -178.3991 -DE/DX = 0.0 ! ! D157 D(45,36,41,42) 60.5285 -DE/DX = 0.0 ! ! D158 D(45,36,41,43) -179.7301 -DE/DX = 0.0 ! ! D159 D(45,36,41,44) -58.7198 -DE/DX = 0.0 ! ! D160 D(9,36,45,46) 176.8602 -DE/DX = 0.0 ! ! D161 D(9,36,45,47) -63.9727 -DE/DX = 0.0 ! ! D162 D(9,36,45,48) 57.7282 -DE/DX = 0.0 ! ! D163 D(37,36,45,46) 56.2411 -DE/DX = 0.0 ! ! D164 D(37,36,45,47) 175.4083 -DE/DX = 0.0 ! ! D165 D(37,36,45,48) -62.8908 -DE/DX = 0.0 ! ! D166 D(41,36,45,46) -64.518 -DE/DX = 0.0 ! ! D167 D(41,36,45,47) 54.6492 -DE/DX = 0.0 ! ! D168 D(41,36,45,48) 176.3501 -DE/DX = 0.0 ! ! D169 D(10,51,53,11) -0.043 -DE/DX = 0.0 ! ! D170 D(10,51,53,54) -179.6233 -DE/DX = 0.0 ! ! D171 D(52,51,53,11) -179.7003 -DE/DX = 0.0 ! ! D172 D(52,51,53,54) 0.7194 -DE/DX = 0.0 ! ! D173 D(11,55,56,57) -179.9288 -DE/DX = 0.0 ! ! D174 D(11,55,56,58) -61.0258 -DE/DX = 0.0 ! ! D175 D(11,55,56,59) 61.406 -DE/DX = 0.0 ! ! D176 D(60,55,56,57) 61.5077 -DE/DX = 0.0 ! ! D177 D(60,55,56,58) -179.5893 -DE/DX = 0.0 ! ! D178 D(60,55,56,59) -57.1575 -DE/DX = 0.0 ! ! D179 D(64,55,56,57) -61.4432 -DE/DX = 0.0 ! ! D180 D(64,55,56,58) 57.4598 -DE/DX = 0.0 ! ! D181 D(64,55,56,59) 179.8915 -DE/DX = 0.0 ! ! D182 D(11,55,60,61) -179.7838 -DE/DX = 0.0 ! ! D183 D(11,55,60,62) -60.3185 -DE/DX = 0.0 ! ! D184 D(11,55,60,63) 61.152 -DE/DX = 0.0 ! ! D185 D(56,55,60,61) -60.3806 -DE/DX = 0.0 ! ! D186 D(56,55,60,62) 59.0847 -DE/DX = 0.0 ! ! D187 D(56,55,60,63) -179.4448 -DE/DX = 0.0 ! ! D188 D(64,55,60,61) 62.148 -DE/DX = 0.0 ! ! D189 D(64,55,60,62) -178.3868 -DE/DX = 0.0 ! ! D190 D(64,55,60,63) -56.9162 -DE/DX = 0.0 ! ! D191 D(11,55,64,65) 178.6662 -DE/DX = 0.0 ! ! D192 D(11,55,64,66) -62.4061 -DE/DX = 0.0 ! ! D193 D(11,55,64,67) 58.784 -DE/DX = 0.0 ! ! D194 D(56,55,64,65) 59.3146 -DE/DX = 0.0 ! ! D195 D(56,55,64,66) 178.2423 -DE/DX = 0.0 ! ! D196 D(56,55,64,67) -60.5676 -DE/DX = 0.0 ! ! D197 D(60,55,64,65) -63.2407 -DE/DX = 0.0 ! ! D198 D(60,55,64,66) 55.687 -DE/DX = 0.0 ! ! D199 D(60,55,64,67) 176.8772 -DE/DX = 0.0 ! ! D200 D(12,68,69,70) 2.5487 -DE/DX = 0.0 ! ! D201 D(12,68,69,71) -177.1633 -DE/DX = 0.0 ! ! D202 D(77,68,69,70) 179.0338 -DE/DX = 0.0 ! ! D203 D(77,68,69,71) -0.6782 -DE/DX = 0.0 ! ! D204 D(12,68,77,75) 176.9335 -DE/DX = 0.0 ! ! D205 D(12,68,77,78) -2.7454 -DE/DX = 0.0 ! ! D206 D(69,68,77,75) 0.6711 -DE/DX = 0.0 ! ! D207 D(69,68,77,78) -179.0078 -DE/DX = 0.0 ! ! D208 D(68,69,71,72) -179.9051 -DE/DX = 0.0 ! ! D209 D(68,69,71,73) 0.2243 -DE/DX = 0.0 ! ! D210 D(70,69,71,72) 0.3844 -DE/DX = 0.0 ! ! D211 D(70,69,71,73) -179.4862 -DE/DX = 0.0 ! ! D212 D(69,71,73,74) -179.9337 -DE/DX = 0.0 ! ! D213 D(69,71,73,75) 0.2607 -DE/DX = 0.0 ! ! D214 D(72,71,73,74) 0.1955 -DE/DX = 0.0 ! ! D215 D(72,71,73,75) -179.6101 -DE/DX = 0.0 ! ! D216 D(71,73,75,76) 179.597 -DE/DX = 0.0 ! ! D217 D(71,73,75,77) -0.2661 -DE/DX = 0.0 ! ! D218 D(74,73,75,76) -0.2085 -DE/DX = 0.0 ! ! D219 D(74,73,75,77) 179.9284 -DE/DX = 0.0 ! ! D220 D(73,75,77,68) -0.2142 -DE/DX = 0.0 ! ! D221 D(73,75,77,78) 179.4684 -DE/DX = 0.0 ! ! D222 D(76,75,77,68) 179.9225 -DE/DX = 0.0 ! ! D223 D(76,75,77,78) -0.3949 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.462118D+01 0.117459D+02 0.391800D+02 x 0.259617D+01 0.659880D+01 0.220112D+02 y 0.373462D+01 0.949246D+01 0.316635D+02 z -0.817193D+00 -0.207710D+01 -0.692845D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.728343D+03 0.107929D+03 0.120087D+03 aniso 0.129947D+03 0.192561D+02 0.214253D+02 xx 0.746769D+03 0.110660D+03 0.123126D+03 yx 0.593747D+02 0.879843D+01 0.978957D+01 yy 0.761148D+03 0.112791D+03 0.125496D+03 zx 0.290022D+01 0.429769D+00 0.478182D+00 zy 0.864336D+01 0.128081D+01 0.142510D+01 zz 0.677110D+03 0.100337D+03 0.111640D+03 ---------------------------------------------------------------------- Dipole orientation: 28 12.32394188 -8.64828051 12.10339172 16 11.70333841 -4.75632030 10.45805228 16 10.76012506 -7.71411940 5.09128881 16 7.66753489 -8.41769360 7.24607620 16 9.05026794 -10.55385789 10.18432710 7 11.25769950 -10.13599010 16.96571421 7 11.67075758 -13.70045498 14.92604329 7 14.36977248 -6.57347122 16.49759502 7 17.30278404 -6.27791316 13.62027437 7 9.70928171 -5.54656667 16.63541754 7 6.28865148 -4.06401163 14.83279654 5 11.81868472 -7.34963817 17.76053859 6 11.97300849 -11.14586398 14.69214472 6 10.38913848 -12.04199556 18.55266020 1 9.70336430 -11.65504201 20.44693391 6 10.63320882 -14.26048360 17.28773447 1 10.19521491 -16.17892889 17.85810038 6 12.62075109 -15.76551549 13.23177692 6 14.38118548 -14.69018976 11.20045418 1 15.07113615 -16.28306788 10.05218342 1 13.43544936 -13.32577395 9.95376024 1 16.01722985 -13.76805687 12.10211956 6 10.36948660 -17.18103017 12.06685564 1 11.08090546 -18.80501802 10.97539777 1 9.11371272 -17.90759490 13.56323845 1 9.28048740 -15.94057553 10.80616247 6 14.18864404 -17.60981337 14.86248688 1 15.10926732 -18.98223289 13.59896984 1 15.66143662 -16.58347534 15.91792049 1 13.01269845 -18.67688579 16.20464589 6 14.94824041 -7.21530666 14.06937488 6 16.31114950 -5.13234077 17.52379602 1 16.23046513 -4.39407802 19.43659084 6 18.14757114 -4.94801689 15.73631894 1 19.97324636 -4.01834436 15.78604423 6 18.86593418 -6.50203501 11.27879038 6 17.68919931 -8.37810754 9.41128192 1 18.99411471 -8.55945590 7.79899125 1 17.45845567 -10.25032696 10.28539454 1 15.85034585 -7.72831331 8.69445203 6 19.08485572 -3.87406768 10.05703016 1 20.26599351 -4.00969996 8.34790812 1 17.20041528 -3.17060041 9.52596092 1 19.97834308 -2.51742361 11.36176177 6 21.49839926 -7.48908894 12.03717130 1 22.63177490 -7.76261069 10.31412228 1 22.51741415 -6.15263441 13.26250271 1 21.33390481 -9.31647118 13.02316741 6 7.55583622 -6.16835207 15.47493741 1 6.96808774 -8.09081785 15.06742494 6 9.83691840 -2.93845538 16.72340439 1 11.43620004 -1.98234813 17.58862220 6 7.70964759 -2.00146539 15.60361163 1 7.08865425 -0.07570294 15.27827933 6 3.83512705 -3.87678189 13.43136796 6 2.85197938 -6.53746623 12.86228078 1 1.05593155 -6.35020540 11.83400038 1 4.18806571 -7.59793253 11.66759140 1 2.48987028 -7.60742840 14.61232023 6 1.95095562 -2.44422007 15.11326732 1 0.13475441 -2.29841754 14.11027660 1 1.64642860 -3.45683436 16.90585020 1 2.61663705 -0.51669516 15.52883880 6 4.32698426 -2.43474990 10.95721466 1 2.54745576 -2.32140737 9.88548627 1 4.98086546 -0.49428175 11.33377580 1 5.75773283 -3.42461577 9.81315207 6 11.94785911 -7.10022675 20.81295334 6 13.91147449 -8.36013286 22.11292373 1 15.33140207 -9.39974065 21.01323908 6 14.08637010 -8.32715846 24.74864787 1 15.63084131 -9.31862751 25.69948587 6 12.26995573 -7.02129478 26.17300337 1 12.39557511 -6.98540733 28.23527700 6 10.29490450 -5.77342103 24.93692382 1 8.86387601 -4.76143869 26.03264671 6 10.14219369 -5.82178934 22.28822211 1 8.56663251 -4.84287377 21.36764905 16 12.20668283 -4.36471049 6.64836498 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.462118D+01 0.117459D+02 0.391800D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.462118D+01 0.117459D+02 0.391800D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.728343D+03 0.107929D+03 0.120087D+03 aniso 0.129947D+03 0.192561D+02 0.214253D+02 xx 0.692035D+03 0.102549D+03 0.114101D+03 yx 0.536819D+01 0.795483D+00 0.885094D+00 yy 0.688143D+03 0.101972D+03 0.113459D+03 zx 0.297373D+02 0.440662D+01 0.490302D+01 zy -0.179386D+02 -0.265822D+01 -0.295767D+01 zz 0.804850D+03 0.119266D+03 0.132702D+03 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX3-15-17\Freq\RMN15L\def2TZVPP\C27H39B1N6Ni1S5\RZEPA\23-Feb- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15L/def2TZV PP Freq\\ATAVOJ\\0,1\Ni,6.605169337,4.6967617574,6.2296740797\S,6.6702 535542,3.2032711464,4.5347196303\S,4.1056527566,1.7972568403,6.0214437 002\S,3.4049856022,3.5158221037,5.2012941391\S,4.3778649601,4.99315602 76,6.250956879\N,7.3340588701,7.3441967672,6.093913595\N,6.1599427241, 7.2270152928,7.9319465829\N,9.1273672578,5.6696926103,5.5393739894\N,9 .4681360041,3.7707969708,6.5541862405\N,7.5731803199,6.4382589161,3.70 17952807\N,6.0152858104,6.0165540008,2.2195357886\B,8.3564439375,6.913 4003652,4.9947094752\C,6.7289866772,6.4636797883,6.9512029977\C,7.0803 66983,8.6490458972,6.5023115099\H,7.4569438155,9.5080214589,5.95569217 01\C,6.3459205559,8.5807138544,7.6419912604\H,5.9542096348,9.365843232 7,8.2788419876\C,5.6025539909,6.7948236875,9.2560529872\C,5.8999341557 ,5.3134775687,9.5096298992\H,5.500559397,5.0566753906,10.5034030821\H, 5.4416126621,4.6520795502,8.761633198\H,6.989817608,5.1479144612,9.517 2780884\C,4.0954327771,7.0895940705,9.3011386537\H,3.7149104555,6.8600 317538,10.3092819731\H,3.9056544791,8.1570083938,9.0985010497\H,3.5521 626064,6.4806496018,8.5648740413\C,6.3180042625,7.6064439505,10.358300 2588\H,6.0187050484,7.2013455331,11.3371541195\H,7.411655081,7.5154292 863,10.2584619438\H,6.0437746292,8.6717950811,10.3394471145\C,8.498462 9326,4.6643026058,6.2130596778\C,10.4784717687,5.3728300138,5.40418815 04\H,11.1666012894,6.0334618423,4.8854833432\C,10.6958695452,4.1900822 256,6.0385795776\H,11.6074545113,3.6196918065,6.1791015322\C,9.3316205 812,2.5031022753,7.3338539499\C,7.9377210755,2.3864971994,7.9610941214 \H,7.9267170144,1.4732934923,8.5774624245\H,7.7260074474,3.2483286895, 8.6113655985\H,7.1451640522,2.3023248965,7.2036112954\C,9.5896929875,1 .3170333256,6.3893994311\H,9.5113012989,0.3769227384,6.9584803313\H,8. 845664536,1.3089696658,5.5780273244\H,10.6005511776,1.3731138441,5.952 7529314\C,10.375008868,2.5224488696,8.4676129535\H,10.2458298531,1.618 6058896,9.0827672143\H,11.4067517627,2.5237009736,8.0843488672\H,10.23 13662914,3.4080439371,9.1079349484\C,6.2673038241,6.5280366469,3.43610 24663\H,5.5260647656,6.9264897943,4.1216597348\C,8.1812235555,5.835624 158,2.6161309206\H,9.2529708853,5.6539783819,2.6017312224\C,7.21581020 88,5.5703697465,1.6877916271\H,7.2717609455,5.1045043284,0.7100552256\ C,4.6867340119,5.8740294319,1.5411991955\C,3.5936287033,6.4579556659,2 .4400319081\H,2.6306289843,6.3407763011,1.9222250882\H,3.5393688588,5. 9240088366,3.4025493493\H,3.7552318674,7.5322717672,2.6261917772\C,4.7 495518898,6.6406009929,0.2110201686\H,3.7778021169,6.5481146777,-0.297 4146949\H,4.9578096857,7.7078501212,0.3857923164\H,5.5243997317,6.2284 925618,-0.4542860989\C,4.4360643107,4.3759308962,1.3022550997\H,3.4514 543992,4.2542058361,0.825036734\H,5.1973874507,3.9465003964,0.63155597 84\H,4.4479273168,3.8276829622,2.2579844388\C,9.3648396139,8.133678119 3,4.6408109675\C,10.2545165964,8.5854437892,5.6417336348\H,10.26522720 44,8.0700976601,6.6113656577\C,11.112553453,9.6691573953,5.4329813237\ H,11.7909228532,9.9939680088,6.2271686442\C,11.0991794221,10.341592901 4,4.2012295079\H,11.7682471044,11.1894405756,4.0302443213\C,10.2216115 034,9.9223188451,3.1960740232\H,10.199784338,10.4447427496,2.235326737 8\C,9.3651650239,8.8321514151,3.4192193778\H,8.6811904422,8.5295872716 ,2.6183257587\S,5.812542617,1.3790500259,4.8733869005\\Version=ES64L-G 16RevC.01\State=1-A\HF=-4904.3107725\RMSD=5.625e-09\RMSF=8.024e-06\Zer oPoint=0.638502\Thermal=0.6814088\ETot=-4903.6293637\HTot=-4903.628419 5\GTot=-4903.7462212\Dipole=2.5961662,3.734623,-0.817193\DipoleDeriv=0 .0857996,-0.1782979,0.0304372,-0.1513228,-0.2322849,-0.1479496,-0.0350 568,-0.3199222,0.0674533,-0.3874883,0.143518,0.1502894,-0.2353998,-0.2 467101,0.163283,0.0742978,-0.1057692,-0.3394117,0.0154028,-0.2541829,0 .0043897,-0.3966445,-0.4372868,-0.0667539,0.0878299,0.2292267,-0.05181 27,-0.4195617,0.2277802,0.1387161,0.1811896,0.3278785,-0.0063253,-0.21 4592,0.1546263,-0.0638642,-0.5348372,-0.0633032,-0.0897947,0.283708,-0 .2489431,0.2274846,0.0799162,-0.0375646,-0.4163318,-0.8002985,-0.22004 54,0.515727,-0.0889529,-0.9363851,-0.2237909,0.5451496,0.1351891,-1.14 85142,-0.4895667,-0.0207755,0.4028671,-0.2157271,-0.6552789,-0.0285353 ,0.3666053,-0.1171747,-0.8883256,-1.0036918,0.2326528,-0.1563659,-0.07 01919,-1.3192018,0.4686244,0.0624007,0.4210143,-0.5900784,-0.8065598,- 0.1476655,-0.0514773,0.1393432,-0.8387385,0.3304924,-0.1584719,0.42427 ,-0.4560608,-0.8549228,-0.1349055,-0.4729945,-0.2249424,-0.4505006,-0. 1795862,-0.4061767,-0.01866,-1.0697345,-0.7071449,-0.0746811,-0.490010 6,-0.0705328,-0.2622597,0.0010707,-0.423143,-0.0318291,-0.6054343,1.75 91183,0.2144889,0.0549207,0.3508671,2.0025937,-0.0602447,-0.0416466,-0 .3080346,2.0830339,0.5718217,0.2101129,-0.2541655,0.1308855,1.1078957, 0.41143,-0.3266525,0.102751,0.5298562,-0.0739182,-0.0257765,-0.1472288 ,-0.2451328,0.0548424,0.2990821,-0.1893814,0.0787394,0.0505853,0.19172 05,-0.0066826,0.0579543,-0.0398376,-0.0272482,0.0164053,0.0273673,0.02 82755,0.1191218,-0.1155773,0.1034046,-0.0717598,0.1710645,-0.0699562,- 0.4405803,-0.098293,-0.1307508,-0.0960223,0.172931,0.0321313,0.0681855 ,0.0005591,0.01424,-0.0576065,0.0739026,-0.0241525,0.12591,0.5412014,- 0.0294767,-0.2986304,0.116346,0.2970471,-0.2067569,-0.2282124,0.090778 1,1.0640371,0.1132977,0.0190532,0.0007969,0.0027297,-0.0190199,0.02353 98,-0.0154277,-0.0591944,-0.030842,0.0410316,-0.0198898,0.1139515,-0.0 144473,0.0476505,0.0118152,0.0963245,0.0483186,-0.2253917,0.0407437,-0 .0368528,-0.0690401,-0.0149329,-0.0712049,-0.0816695,-0.0383005,-0.053 2087,0.0986347,-0.2052629,0.0853117,0.0014915,0.013829,0.0142414,0.014 4376,0.0055074,0.0085216,0.0850265,-0.0373357,0.0169095,0.0212723,0.01 51439,0.127305,-0.0094402,-0.0215465,-0.0461364,-0.0095436,0.0092127,0 .0078864,0.0927015,-0.017715,0.0582584,0.061065,0.1332651,0.0198739,-0 .1995996,0.0200862,0.0074566,-0.0150875,0.0951102,-0.2129898,0.0260148 ,-0.0157802,0.0504154,0.067632,-0.0121168,-0.05735,-0.0841994,-0.06841 12,0.0356324,-0.0397361,-0.0982122,-0.0305057,0.0365932,0.0907966,-0.0 067892,0.0091963,-0.0767321,0.1263647,-0.0184396,0.008828,-0.051098,-0 .0276308,0.0486485,-0.0452051,0.0734154,-0.035063,0.0378521,0.107776,0 .061644,0.03118,-0.1842312,-0.2071073,-0.0126838,-0.0299799,0.0371919, 0.0466498,-0.029317,0.0397686,-0.0199354,0.0598203,0.034871,0.0722508, -0.0338102,0.0328887,-0.2076838,-0.0431804,-0.0373819,0.0241883,0.0622 885,1.2211302,-0.0264933,0.1353746,0.2241832,0.9446825,-0.036341,-0.02 73108,-0.0239749,0.3101248,0.1863675,-0.3908872,0.108208,-0.1119616,0. 0362829,-0.0888257,0.0129863,-0.02408,-0.1891688,0.0061433,-0.0505496, 0.0490684,-0.0236664,0.1299748,0.0659426,0.0557729,0.0550497,0.1504774 ,-0.1647718,0.3269614,-0.2808995,0.1733516,0.0022842,-0.1223941,-0.054 486,-0.2101196,-0.051484,0.0047333,0.0346612,0.0030581,0.0484003,0.104 2661,0.0460249,0.0337615,0.0567299,0.1907857,0.3326524,0.0545506,0.027 001,-0.2009637,0.8750072,-0.3045793,0.1950826,-0.3067997,0.6328326,-0. 0110809,-0.042497,0.0279396,0.0592236,0.0538056,0.054156,-0.021053,0.0 145851,0.0308778,0.0420074,0.0464078,-0.0424153,0.0249193,-0.149484,0. 1791054,-0.0074234,0.1485496,-0.0321563,0.0262996,-0.0133198,0.027788, 0.0326519,-0.0551341,-0.1112372,0.05673,-0.0978581,0.0048665,-0.06822, 0.0101332,-0.0404834,-0.0171942,0.1073976,-0.0356181,-0.0430226,-0.032 5832,0.0029449,0.1310142,0.0093491,-0.0220867,0.0593674,-0.0040791,-0. 0053733,-0.0426944,-0.0693241,-0.0245215,0.0691114,-0.0165865,0.017625 1,0.0357913,-0.1784248,0.1098204,0.0009729,0.1481691,-0.0090713,0.0247 712,-0.0341071,-0.0935694,-0.0218314,0.0766666,-0.027631,-0.0762975,-0 .0420924,-0.0580703,-0.1948169,0.0333244,0.1201806,-0.0542624,0.053674 7,-0.0118038,0.0770279,-0.0258888,0.0142465,0.0852695,-0.0086239,-0.09 6979,0.0281159,0.0658327,0.038961,-0.0611639,0.0500001,0.0627535,0.060 9329,-0.0469059,0.0222513,0.0023799,-0.1247318,0.1483839,-0.0413578,0. 1240562,-0.0338665,-0.193721,-0.0044635,0.0323603,-0.0128859,0.0858181 ,-0.0211485,0.1117422,-0.0145418,0.0002914,0.0400752,0.0537328,0.02089 36,-0.0034973,-0.1007305,-0.1675925,-0.0248707,-0.1066139,-0.0452922,0 .464831,0.1139403,0.5407135,0.2326288,0.0116123,0.0298948,0.4804006,0. 0698382,0.5288198,0.1310637,0.0202215,-0.0135519,-0.0083158,0.2158309, -0.0269711,-0.0109772,-0.0662864,0.2018406,0.0574818,-0.0584856,-0.224 373,0.027374,-0.0565277,0.1839025,0.1425212,0.0671009,0.1592329,0.0439 918,0.0168093,0.0085439,0.0187989,0.1979066,-0.0393976,-0.0369155,-0.0 377783,0.1495339,0.1571481,0.0080703,0.2285824,-0.1525234,-0.0554917,0 .0067117,-0.1330671,0.0767614,-0.1164188,0.1267568,-0.003562,-0.048417 1,0.017845,0.1863558,-0.061874,-0.0070934,-0.0531554,0.0923087,0.91920 44,0.057698,0.4699694,0.0546553,0.4036577,-0.056714,0.2780889,-0.05505 59,0.5815882,-0.0264723,0.0282764,-0.0282308,0.0076318,0.131105,-0.026 4548,0.0602571,-0.02608,0.0038815,-0.1120682,-0.0033326,-0.0961479,-0. 0321603,0.0783084,-0.0209552,-0.1409357,-0.0027215,0.0071468,0.0613405 ,0.0100727,0.0304709,0.0086214,0.0144871,0.0644134,0.0556217,0.0306679 ,-0.0512845,0.0545082,-0.0735682,0.0152729,-0.0058339,-0.1839671,-0.05 46812,0.0238737,-0.0416502,0.0332406,0.0353439,-0.0440144,-0.0331037,- 0.0234176,0.1205468,0.0400246,-0.0284761,0.0513505,0.0195558,-0.130472 8,-0.0123026,-0.1392824,-0.0317497,0.0704042,0.007612,-0.0958921,0.010 0451,-0.0082966,0.0735732,-0.0570957,0.010546,-0.0408105,-0.1890037,0. 0222661,-0.0075523,-0.0668258,0.0248071,-0.0490091,0.060396,0.1465856, 0.0916306,0.0063205,-0.0553005,0.0931138,-0.0042697,-0.0371523,0.04433 53,0.0150434,-0.1061639,-0.0240055,-0.0173972,0.0140488,-0.0320275,0.0 405169,0.0465663,-0.1510087,-0.0442107,-0.1428358,-0.011945,0.05488,-0 .0122343,-0.1137829,-0.0198088,0.0089356,-0.0541773,0.0809489,0.143693 6,0.0389911,-0.0109022,-0.0323596,0.1025138,-0.0720807,-0.0230536,0.08 99307,-0.0077748,0.0081614,-0.0025221,-0.024159,0.0404629,0.0084182,0. 0642769,-0.0278027,-0.3535811,-0.0902314,-0.0382812,-0.1248257,-0.4232 824,0.0188693,-0.0517239,0.01429,-0.4119643,-0.1205338,0.0224601,0.007 2535,-0.0310635,-0.0726754,-0.1545437,0.0741923,-0.0798311,0.1718794,0 .1154284,-0.0073563,-0.0157453,-0.0130512,0.0493703,0.1266265,-0.00663 66,0.1344324,-0.1327179,-0.0328419,0.0641606,0.1221881,0.0752207,-0.08 28899,0.0308315,0.1296774,0.0512279,0.0256713,0.0018458,-0.0977948,-0. 1258415,-0.0978442,0.0624054,-0.0339408,-0.1377824,-0.0462035,-0.04046 17,-0.0496547,0.1121676,0.0060351,0.110961,-0.0043844,-0.0399924,0.006 0338,-0.0492996,-0.0635587,0.0167603,-0.1532,0.0054889,-0.1554424,-0.0 475834,0.0478566,0.005861,0.0489989,0.0766185,-0.1328714,0.0151867,0.0 208482,0.0244817,-0.057723,-0.1084738,0.0130998,-0.1151949,0.0922171,0 .1059922,-0.0409047,-0.0215973,-0.0544335,0.0238562,0.1248479,-0.00774 91,0.137385,-0.1079983,-0.0386979,0.0326028,0.1692915,0.0607503,-0.102 4015,0.0532734,0.0973713,-0.048846,0.0835446,0.0105509,-0.042841,-0.13 76307,-0.0389251,0.1154713,-0.0338898,-0.1491841,-0.036807,-0.0669492, 0.062111,0.1055401,-0.2495257,0.2322868,-0.3999982,-0.2863179,-0.07017 67,-0.1116923,-0.223464\Polar=746.7690134,59.3747452,761.1483407,2.900 2242,8.6433599,677.1104594\Quadrupole=-10.1717106,-15.9735155,26.14522 61,-17.4588271,9.6050422,-5.7141145\PG=C01 [X(C27H39B1N6Ni1S5)]\NImag= 0\\0.21356859,0.01008089,0.19032431,-0.01026594,0.04208256,0.11912819, -0.01457150,-0.00009910,0.00791032,0.05608312,0.00190049,-0.02144289,- 0.01155614,0.04914432,0.15723862,0.00509852,-0.01114306,-0.04286201,-0 .02565731,-0.00604078,0.07383927,0.00221336,-0.00129532,0.00168612,-0. 02511130,-0.01299565,0.00433702,0.07800599,0.00156829,0.00341318,-0.00 295927,-0.00682569,0.00135194,0.01206068,-0.03002649,0.13727192,-0.000 97542,-0.00071107,-0.00036845,0.01046732,0.00587016,0.00037724,-0.0413 9485,-0.03957004,0.09591724,-0.00614907,-0.01042077,-0.00777116,0.0010 6809,0.00069445,-0.00137907,-0.01685595,0.02812274,-0.02383190,0.09247 207,-0.00358935,-0.00461160,0.00509431,-0.00440614,-0.00098674,-0.0008 5197,0.02910032,-0.08426430,0.04523979,-0.00745495,0.16800988,-0.00276 613,-0.00142589,0.00010753,0.00234860,-0.00183744,0.00111092,-0.011688 63,0.04442475,-0.05123588,0.05824535,0.00747824,0.09593270,-0.04126598 ,0.01406659,0.00502982,-0.00170851,0.00266864,0.00192825,0.00207431,-0 .00475554,0.00450345,-0.04156616,-0.03748365,-0.03793721,0.10139117,0. 00776896,-0.02210131,-0.01184493,0.00296140,0.00164469,-0.00202857,0.0 0238648,-0.03618196,-0.00239783,-0.02927221,-0.06332945,-0.04992737,0. 02802907,0.11572718,0.00269365,-0.00611445,-0.02026691,0.00234217,-0.0 0116295,-0.00191814,0.00329552,-0.00203039,0.00899862,-0.03151005,-0.0 5049100,-0.05558309,0.03009370,0.06199501,0.07636269,0.00259149,-0.009 85484,-0.00273279,-0.00007080,0.00029891,0.00050024,-0.00007931,-0.000 17528,0.00004566,-0.00011473,-0.00015234,-0.00014478,0.00050691,0.0003 6780,-0.00009458,0.32474169,-0.00712792,-0.01551776,0.00582913,0.00054 017,0.00037101,-0.00151861,-0.00003192,0.00016784,0.00018025,-0.000005 99,-0.00015871,-0.00100344,-0.00000791,0.00067208,0.00158764,-0.015050 32,0.58381558,-0.00129627,0.00386985,0.00547281,0.00008184,-0.00006670 ,-0.00079780,-0.00002382,-0.00006787,0.00007077,0.00006553,-0.00012412 ,-0.00024918,0.00026767,0.00003405,0.00046403,-0.26021432,0.03150335,0 .48778158,0.00136174,0.00267641,0.00165096,-0.00003041,-0.00052030,-0. 00054306,0.00010568,-0.00046407,0.00007209,0.00036415,-0.00011821,0.00 012796,0.00005117,0.00015265,-0.00065840,-0.02532861,-0.01802781,0.052 89839,0.27207362,0.00913025,0.00092243,-0.00720764,-0.00034343,-0.0026 1829,-0.00026433,0.00046502,-0.00002534,0.00027125,0.00053254,0.000751 96,0.00012542,0.00001150,0.00059954,0.00014104,0.00710867,0.00139795,- 0.01971412,0.01201810,0.59897569,0.00052170,-0.00834506,-0.00324422,-0 .00000974,0.00077292,0.00042177,-0.00015110,-0.00034284,-0.00001838,0. 00016239,0.00025444,0.00056765,0.00017855,-0.00060615,-0.00104700,0.05 215892,0.02095828,-0.07431161,-0.23857722,-0.00708739,0.58805259,-0.01 036199,-0.01143384,0.00895049,0.00096583,0.00113317,-0.00009803,0.0004 0246,-0.00039198,0.00005269,-0.00028225,0.00060462,0.00009569,-0.00186 849,0.00112650,-0.00126184,-0.01760579,0.02350595,0.00216118,-0.001175 22,0.00163960,-0.00010597,0.60014835,-0.01078248,0.00197113,0.00118153 ,-0.00026557,0.00001059,0.00082908,-0.00009761,-0.00008332,0.00007184, -0.00023562,-0.00001162,-0.00020810,0.00015403,-0.00012280,0.00036910, 0.02079924,-0.01283912,-0.00535723,0.00065897,0.00012002,-0.00090525,- 0.08288517,0.55250261,0.00493051,0.00155861,0.00130004,-0.00011376,-0. 00006359,0.00037549,-0.00033070,0.00001572,-0.00004711,0.00015970,0.00 000233,0.00009583,-0.00008016,-0.00039122,-0.00002279,0.00960456,-0.01 272066,0.00329002,0.00038919,-0.00072778,0.00013351,-0.04745091,-0.221 06918,0.26924867,-0.00494053,0.01102935,-0.00428047,0.00002439,0.00200 562,-0.00032259,0.00031216,-0.00020084,-0.00003443,-0.00088089,-0.0004 4808,-0.00014724,-0.00214149,-0.00005277,0.00072566,-0.00050613,0.0015 1639,-0.00018165,-0.00010480,0.00067868,0.00055654,0.00098865,0.037642 52,-0.02009053,0.59725796,0.00660725,0.00124530,0.00086117,-0.00105979 ,0.00049983,-0.00062886,-0.00014481,0.00007674,-0.00013783,-0.00029376 ,-0.00026724,0.00007557,-0.00100734,0.00005663,-0.00006741,0.00108626, -0.00049103,-0.00033197,0.00029377,-0.00029633,-0.00039586,-0.00166824 ,-0.08066770,0.05216079,-0.05054185,0.59110778,-0.00435130,-0.00291136 ,0.00027518,-0.00244946,-0.00024377,0.00108722,-0.00028968,-0.00015503 ,0.00005201,0.00023868,0.00039196,0.00000888,0.00086202,-0.00008337,-0 .00015419,-0.00048025,-0.00089188,0.00030451,-0.00012278,0.00037569,0. 00003401,0.00537684,0.04120434,-0.01804012,-0.05561538,-0.25111411,0.2 9985860,0.00073626,-0.00111491,0.00145615,-0.00000115,-0.00065908,0.00 001734,-0.00018725,-0.00012128,0.00012079,0.00008625,-0.00017595,0.000 06575,0.00043782,-0.00015218,0.00002387,0.00471313,0.00576169,0.014613 74,-0.00063554,0.00055645,0.00065447,-0.01723764,0.00727985,-0.0235601 6,-0.00213884,0.00194164,-0.00030256,0.69762667,-0.00023367,0.00041221 ,0.00144362,-0.00101278,-0.00170439,-0.00016644,-0.00001323,0.00017012 ,-0.00008780,-0.00007827,0.00001152,-0.00000237,-0.00045202,-0.0000350 6,0.00041254,0.00009788,-0.00320165,-0.01321981,0.00090325,-0.00062308 ,-0.00104842,0.01373874,0.00018736,0.01442718,0.00115862,-0.00037060,0 .00003295,-0.04423824,0.23876970,0.00071882,0.00124160,-0.00154510,0.0 0050826,0.00081488,0.00051222,0.00001830,0.00018404,-0.00003139,0.0002 4524,0.00010230,0.00009083,0.00009673,-0.00032343,0.00009645,0.0003656 1,-0.01337212,-0.02744645,0.00150431,-0.00157514,-0.00175345,-0.019283 15,0.00655145,-0.01555980,-0.00131386,0.00090888,-0.00039182,0.0931127 1,0.18261703,0.57946504,-0.00017439,-0.00006439,0.00002351,0.00000222, -0.00024417,0.00082955,0.00023799,-0.00003590,-0.00003573,0.00011145,0 .00004044,0.00001690,0.00018676,-0.00019794,-0.00021133,0.00106515,0.0 0000778,0.00008071,0.00013912,-0.00004680,-0.00029785,-0.00154628,0.00 079552,-0.00315868,-0.00032251,0.00087310,-0.00026642,-0.06289089,0.00 121657,-0.02701398,0.69335772,0.00037110,-0.00015606,0.00010402,0.0001 5309,-0.00132593,0.00073266,-0.00004079,0.00010799,-0.00015050,-0.0000 0140,0.00011596,-0.00007834,-0.00011573,-0.00014081,0.00026477,0.00010 823,0.00004027,-0.00085263,0.00023921,-0.00003246,-0.00022249,-0.00126 490,0.00078535,-0.00140823,-0.00005662,0.00027138,-0.00010504,-0.02051 181,0.00321346,-0.02587944,-0.03981048,0.25772272,0.00018543,-0.000086 34,0.00031780,-0.00005780,-0.00060135,-0.00046926,-0.00010488,0.000038 66,0.00004604,0.00017384,0.00010927,0.00008100,-0.00023986,-0.00006144 ,0.00015032,0.00030993,-0.00059135,-0.00141455,0.00041694,-0.00021546, -0.00062706,-0.00215134,0.00169473,-0.00275018,-0.00062450,0.00072154, -0.00042800,-0.07287521,-0.01660307,-0.05264133,0.09129995,0.21134473, 0.63821623,-0.00216118,-0.00057630,0.00089736,0.00020984,0.00027011,0. 00056588,0.00008234,0.00023453,-0.00012346,-0.00011850,-0.00004209,-0. 00008140,-0.00055171,0.00000123,-0.00035954,-0.07979788,0.01408999,0.0 4773691,0.00579230,-0.00354029,-0.00527508,-0.08230197,0.02372439,-0.0 0561747,0.00213001,-0.01090860,0.00617634,-0.07181777,-0.00908194,-0.0 2330159,-0.00182078,0.00293542,0.00460306,0.33790937,0.00081029,-0.001 67362,-0.00036123,-0.00020811,0.00020061,-0.00068932,0.00012400,0.0002 2179,-0.00006944,0.00039257,-0.00012428,0.00008157,0.00090203,-0.00005 993,-0.00000214,0.00850233,-0.07204977,-0.01221656,-0.00505584,-0.0019 9578,0.00900222,0.03094641,-0.10231874,0.03099841,-0.00610494,0.005977 87,-0.00036665,-0.01028858,-0.04889685,-0.02316190,0.00416753,0.002737 83,0.00192955,0.02305056,0.35383573,-0.00136607,-0.00222165,-0.0017218 9,0.00055366,-0.00002144,0.00026594,0.00013168,-0.00021481,0.00016437, -0.00055508,-0.00024976,-0.00023310,0.00016760,0.00117257,-0.00039826, 0.04110833,-0.01680156,-0.08456627,-0.00306290,0.00524337,0.00588672,- 0.00874077,0.02980884,-0.05240990,0.00343272,-0.00011363,0.00120907,-0 .01901291,-0.02000537,-0.08951120,0.00882568,0.00392419,0.01349935,-0. 02434253,-0.01403176,0.31783740,-0.04007066,-0.00139512,-0.00218329,0. 00266662,-0.00016804,0.00000768,-0.00059994,0.00047471,0.00097204,-0.0 0174479,-0.00073224,-0.00088432,-0.00401366,-0.00942332,-0.00397174,-0 .11471564,-0.06287761,0.05820866,-0.09345627,0.04865993,0.07722576,0.0 0299802,-0.00296787,-0.00056395,0.00125516,-0.00028493,-0.00095035,0.0 0092453,-0.00180486,-0.00339147,-0.00005738,-0.00046279,-0.00065208,-0 .01548604,-0.00324216,0.01507879,0.25506183,-0.00503130,-0.07785737,-0 .01898564,0.00074915,-0.00323335,-0.00626253,-0.00004944,0.00039706,0. 00047433,0.00100969,-0.00048274,-0.00071557,-0.00348119,-0.00283147,-0 .00007860,-0.04059660,-0.18580002,0.06287862,0.03723757,-0.18112355,-0 .06574624,0.00063326,-0.00642396,0.00162277,-0.00242508,-0.00018126,0. 00108904,0.00185114,-0.00274546,-0.00292752,0.00001360,-0.00042551,-0. 00068673,-0.01023541,0.01854529,0.00927531,0.01284847,0.57266308,0.000 16782,-0.01543150,-0.02950422,-0.00079784,-0.00868790,0.00254553,0.000 58388,0.00019892,0.00090868,0.00044394,0.00029276,0.00059128,-0.001338 12,0.00009268,-0.00026273,0.07176960,0.09419567,-0.15713697,0.06457596 ,-0.09356785,-0.18537974,-0.00097778,0.00335454,0.00125258,-0.00015430 ,-0.00033395,0.00035863,-0.00036621,0.00134357,0.00280634,0.00004315,0 .00041295,0.00088841,0.01174888,0.00412489,-0.02165918,-0.16921424,0.0 2928449,0.39693043,0.00060493,0.00041100,0.00159659,-0.00005959,0.0001 5265,-0.00024025,0.00001628,0.00015754,-0.00002164,0.00023203,0.000010 17,-0.00033990,-0.00016558,0.00018332,0.00067681,-0.08136114,0.0294053 2,0.03700162,-0.00545655,-0.03565537,0.02658530,-0.00287492,0.00141520 ,0.00132745,-0.00022251,0.00025467,0.00017635,0.00024452,-0.00054984,- 0.00123690,0.00010185,-0.00003248,-0.00014229,-0.00406709,0.01342297,0 .00244657,0.01036948,-0.00528313,0.00512357,0.33522300,-0.00121745,-0. 00219607,0.00063921,0.00016672,-0.00018260,-0.00031447,0.00008107,-0.0 0013465,0.00016471,-0.00053086,-0.00019007,-0.00010831,0.00061727,0.00 049342,-0.00014784,0.03161119,-0.24947844,-0.04845280,-0.01034173,-0.0 3436741,0.01803309,-0.00320806,0.00439823,0.00129577,-0.00038071,0.000 88598,-0.00015027,-0.00147648,0.00194472,0.00426360,0.00013401,0.00047 487,0.00098560,0.01357063,-0.00684098,-0.01504140,-0.02767535,-0.07385 782,0.04443135,0.08994225,0.69243130,0.00128646,-0.00057473,-0.0018711 1,-0.00016121,0.00003300,0.00036426,-0.00006987,0.00013575,-0.00005291 ,-0.00039763,-0.00018865,0.00021870,0.00002291,0.00020995,-0.00015613, 0.04017423,-0.05198913,-0.10637215,0.02745059,0.06241338,-0.02731715,- 0.00018467,0.00187721,-0.00025150,-0.00035944,0.00015313,0.00007758,0. 00106458,-0.00011695,-0.00128422,-0.00011545,0.00012096,0.00012813,0.0 0220394,-0.01779568,-0.00745341,0.00659090,0.00188535,0.00971514,-0.32 826758,-0.13022450,0.60392145,0.00090446,0.00028714,0.00016764,-0.0000 5475,0.00005251,-0.00000394,-0.00001039,0.00000977,-0.00004353,0.00005 536,0.00000731,0.00007585,-0.00015009,-0.00001442,-0.00005720,0.000880 24,0.00509571,-0.00708489,0.00271256,-0.00011633,0.00591069,-0.0001029 8,-0.00018491,0.00004585,-0.00008572,-0.00005666,0.00005590,0.00003537 ,-0.00019169,-0.00014783,-0.00004302,-0.00000529,-0.00005478,-0.000279 89,0.00005083,-0.00069810,0.00205609,0.00218573,0.00224345,-0.07335208 ,-0.08602703,0.07099606,0.07063002,-0.00039168,-0.00017840,0.00045577, 0.00006589,-0.00002309,-0.00012564,0.00000630,-0.00002650,0.00004274,- 0.00003985,-0.00001261,-0.00005626,0.00006030,0.00007933,0.00007111,-0 .01114071,-0.01818967,0.01672072,0.00119249,0.00144189,-0.00220999,0.0 0017922,0.00003564,-0.00005743,0.00006233,0.00003430,-0.00002560,0.000 08932,0.00002600,-0.00011948,0.00001612,0.00001081,0.00002081,-0.00118 049,0.00004230,0.00112175,0.00219107,-0.00378989,-0.00402886,-0.082144 24,-0.24106112,0.11983466,0.08921900,0.25390114,0.00024460,0.00000963, 0.00040426,0.00000423,0.00002364,-0.00011145,-0.00000457,-0.00000725,- 0.00001075,0.00000333,-0.00001259,0.00003315,-0.00003133,0.00003953,-0 .00000297,-0.00734721,-0.01143859,0.00746135,0.00524889,-0.00002119,-0 .00234541,-0.00004471,0.00012237,0.00002595,0.00000078,0.00004329,-0.0 0001094,0.00008349,-0.00001205,-0.00001321,0.00001942,0.00001555,-0.00 000924,-0.00052478,0.00000360,-0.00016767,0.00278273,-0.00299584,-0.00 035919,0.06895338,0.12489394,-0.12630160,-0.07100794,-0.12885393,0.123 84689,0.00018069,-0.00203907,0.00051799,0.00000538,0.00047092,-0.00011 083,-0.00002278,0.00019244,-0.00009456,-0.00035468,-0.00010912,-0.0001 1755,0.00029870,0.00021037,0.00024862,-0.00498264,0.03812650,0.0333152 9,-0.07167754,-0.01887064,0.03057156,-0.00108616,0.00078523,0.00025750 ,-0.00021714,0.00018869,-0.00011023,-0.00057752,0.00087388,0.00147885, 0.00005405,0.00009950,0.00031245,0.00404887,-0.00087762,-0.00287237,0. 01079136,0.00435207,0.00957623,-0.17671451,-0.01518473,0.17851568,-0.0 0043584,0.00270988,0.00112601,0.31702771,0.00004246,-0.00059108,-0.000 80498,0.00009122,-0.00035208,-0.00007400,-0.00010426,0.00002702,0.0001 1292,-0.00078372,-0.00036263,0.00015514,0.00044392,0.00033122,0.000083 07,0.01065823,-0.03189185,-0.01361004,-0.02261836,-0.24888480,0.033553 87,0.00116529,-0.00042048,-0.00057105,-0.00000233,-0.00016161,0.000071 43,0.00010702,0.00031573,-0.00031047,-0.00009792,0.00004018,-0.0001198 7,-0.00116551,-0.00602140,0.00026701,0.03513255,-0.06266748,-0.0512739 5,-0.01234531,-0.08970336,0.01179728,-0.01091235,0.00638356,0.01891933 ,-0.07601824,0.65046604,0.00297168,0.00192778,-0.00024343,-0.00011653, -0.00061710,-0.00012053,0.00014528,0.00000833,0.00001788,0.00036735,0. 00025821,-0.00013269,-0.00021305,0.00034361,0.00058049,0.03157890,-0.0 5692027,-0.03827030,0.02889983,0.02004373,-0.10800160,0.00176885,-0.00 167501,-0.00091450,0.00032669,-0.00042747,0.00024028,0.00069746,-0.000 82069,-0.00174721,-0.00014865,-0.00011753,-0.00039954,-0.00477060,0.00 080735,0.00717165,0.00534418,-0.01061623,0.00051237,0.18623199,0.01959 875,-0.34236344,-0.00050226,-0.00361912,-0.00173333,-0.33729645,0.1235 0409,0.65802967,0.00102857,-0.00017758,0.00054487,-0.00002210,0.000044 28,-0.00013915,0.00002542,-0.00000723,-0.00003156,-0.00001780,-0.00000 639,-0.00000314,-0.00009870,0.00007132,0.00003243,0.00253616,-0.000203 82,0.00525392,0.00057880,-0.00717451,-0.00722652,0.00028998,-0.0002007 5,-0.00016893,-0.00004219,0.00000095,0.00001013,-0.00029306,0.00016514 ,0.00046415,0.00001676,0.00000313,0.00004793,0.00135715,0.00023090,0.0 0053017,0.00110534,-0.00148286,0.00174498,-0.00185829,0.01233211,0.002 25840,-0.00192744,-0.00030574,-0.00139643,-0.07168941,0.08262311,0.081 03049,0.07052224,0.00055983,0.00048720,-0.00030226,-0.00000766,-0.0002 6637,-0.00000189,0.00003873,-0.00002937,0.00004931,-0.00002797,-0.0000 0347,-0.00002153,0.00011190,0.00021871,0.00011169,-0.00206383,0.001967 24,0.00272953,0.01195409,-0.01670776,-0.01966960,-0.00002260,0.0001807 8,0.00009811,0.00001416,0.00001598,0.00004212,-0.00005784,0.00007136,0 .00008164,0.00000418,0.00001682,0.00001942,0.00032140,0.00024244,-0.00 026654,-0.00241658,-0.00504125,0.00267935,-0.00243154,0.00797480,0.004 28160,0.00037025,-0.00017704,-0.00053327,0.07887300,-0.21209139,-0.127 26690,-0.08531412,0.22192619,0.00032649,-0.00023420,0.00053182,-0.0000 0245,0.00015725,-0.00005284,0.00000236,0.00000315,-0.00003273,-0.00000 300,-0.00001093,-0.00001940,-0.00009495,-0.00003807,-0.00002213,0.0060 8951,-0.00090946,-0.00275047,-0.00630141,0.00780587,0.00707387,0.00053 090,-0.00040878,-0.00022400,-0.00000082,-0.00005592,-0.00000273,-0.000 00801,-0.00004581,-0.00004218,-0.00002503,-0.00002939,-0.00004880,-0.0 0037382,-0.00034226,0.00131684,0.00169557,0.00340982,-0.00016659,0.000 13257,-0.01743835,-0.00177467,-0.00124806,0.00056076,-0.00074770,0.083 01730,-0.13330272,-0.15710227,-0.08356631,0.13912603,0.15955288,-0.000 25499,-0.00044875,-0.00096912,0.00006460,-0.00029798,0.00010412,0.0000 1471,-0.00018521,0.00018323,-0.00034999,0.00010184,0.00032449,0.000279 17,0.00092011,-0.00009023,0.00576668,0.00147554,0.00258972,-0.06988524 ,-0.00559496,0.02410386,0.00052954,-0.00024636,-0.00020004,0.00013708, -0.00014408,0.00009910,-0.00023861,-0.00002110,-0.00009232,-0.00005532 ,-0.00001838,-0.00013366,0.00028330,0.00066919,0.00224429,-0.01543361, 0.00224493,0.00911403,0.00250112,0.00131675,-0.00130025,0.00155762,-0. 00010744,0.00061631,-0.00515145,-0.00833114,0.00076554,-0.00062934,0.0 0069209,-0.00033280,0.48878658,0.00008892,-0.00076335,-0.00062720,0.00 006412,-0.00017345,-0.00014210,0.00000812,-0.00007567,-0.00005685,-0.0 0023563,-0.00032975,0.00024035,0.00073098,0.00052340,0.00041483,0.0077 1807,-0.00103152,-0.00916412,-0.00280835,-0.10807928,0.00841564,0.0001 8632,-0.00035805,-0.00004580,0.00007713,-0.00014783,0.00009826,0.00013 696,-0.00027441,-0.00042057,-0.00006441,-0.00005636,-0.00016038,-0.001 31290,0.00210886,0.00173966,0.00051960,0.01841961,-0.00422151,0.000019 29,-0.00863717,-0.00081550,-0.00093956,0.00061826,0.00082042,-0.013890 68,-0.00688049,0.02934122,0.00035469,0.00037405,-0.00094819,-0.0156458 6,0.52329969,-0.00109818,0.00044657,0.00149687,-0.00003853,0.00054641, 0.00009748,-0.00003352,0.00026349,-0.00010101,0.00016926,0.00016014,0. 00017998,-0.00028373,-0.00056173,-0.00090208,-0.00223257,-0.00316155,0 .00770743,0.03728114,0.01886538,-0.12731439,-0.00067691,0.00041421,0.0 0024406,-0.00026962,0.00027930,-0.00021623,-0.00027817,0.00036004,0.00 085089,0.00011603,0.00006318,0.00027906,0.00250092,-0.00117882,-0.0019 3281,0.00717377,-0.00471804,-0.02344767,-0.00282691,-0.00383708,0.0045 3934,-0.00013211,0.00017805,0.00123402,0.00035712,0.01796401,-0.006284 26,-0.00010678,-0.00175707,0.00016283,0.01372074,0.00531638,0.43472038 ,-0.00065175,0.00030784,-0.00011002,-0.00001516,-0.00017738,-0.0000558 9,-0.00001676,0.00003395,-0.00005846,0.00008174,-0.00012522,-0.0001155 8,0.00050937,-0.00025856,-0.00054333,-0.00015368,-0.00027813,0.0001590 5,0.00060593,-0.01591801,0.00434622,-0.00011065,0.00006616,-0.00001168 ,-0.00006997,0.00007575,-0.00000122,-0.00002151,0.00000876,0.00011154, 0.00000888,0.00000737,0.00004027,0.00028503,-0.00011100,-0.00032967,0. 00029902,-0.00181900,0.00046636,-0.00015683,-0.00118939,0.00065519,-0. 00028526,0.00003470,0.00016970,-0.00050368,0.00122422,0.00282223,-0.00 008988,0.00001329,-0.00021725,-0.07710981,0.02792597,-0.00535832,0.564 33656,-0.00006078,0.00010275,-0.00040655,0.00000741,-0.00006209,-0.000 14982,-0.00005794,0.00004835,-0.00020799,0.00002822,-0.00054438,0.0004 9658,0.00107796,0.00075261,0.00152504,0.00079404,0.00011311,-0.0011392 5,-0.00111823,-0.01307262,0.00754271,-0.00000231,-0.00004668,-0.000038 04,-0.00005063,-0.00000124,-0.00001067,-0.00000070,-0.00005510,-0.0000 4280,-0.00000127,-0.00001314,-0.00001667,-0.00016391,0.00027982,0.0002 3010,-0.00060143,0.00128168,0.00100843,0.00034886,-0.00042791,-0.00038 662,-0.00001488,-0.00003916,-0.00008272,0.00028417,0.00008049,0.000689 44,-0.00005870,0.00008362,-0.00006753,0.02086301,-0.18644385,0.0168307 1,0.02530918,0.48893653,0.00042960,-0.00009462,-0.00228370,-0.00006370 ,-0.00002860,0.00016264,-0.00008171,-0.00002608,-0.00003776,-0.0000626 3,0.00009776,-0.00003843,-0.00067065,-0.00032231,-0.00079706,-0.000527 40,0.00053631,-0.00008623,-0.00203826,0.03917176,-0.01192574,0.0002127 7,-0.00010624,-0.00007898,0.00004647,-0.00002867,0.00002848,0.00001260 ,-0.00003370,-0.00013473,-0.00001930,-0.00001263,-0.00004795,-0.000355 44,0.00007342,0.00041600,-0.00029465,0.00266100,-0.00088539,0.00069474 ,0.00232195,-0.00061625,0.00062172,-0.00006619,-0.00021495,0.00125927, -0.00217558,-0.00524088,-0.00012641,0.00011692,-0.00007913,-0.00290569 ,0.01125917,-0.07476990,-0.00215319,0.03402902,0.57189591,0.00001753,- 0.00009116,0.00022002,0.00001775,0.00003499,-0.00004188,-0.00000142,-0 .00000610,0.00003295,0.00001505,0.00010598,-0.00010012,-0.00024862,-0. 00013493,-0.00018608,0.00017944,0.00002097,0.00003026,0.00003415,0.001 89436,-0.00019761,-0.00004167,0.00000681,0.00002797,0.00000303,0.00000 168,-0.00002065,0.00000239,-0.00000120,0.00002571,0.00000686,0.0000008 3,0.00000803,0.00004707,0.00001289,-0.00005909,0.00002945,-0.00010945, 0.00043920,0.00000831,-0.00002930,-0.00002879,-0.00004923,-0.00001104, -0.00010419,0.00047397,0.00003400,-0.00019920,0.00000513,-0.00003298,0 .00000361,0.00003687,0.00189956,-0.00633597,-0.07952853,-0.02268693,0. 08673348,0.08306434,0.00013683,-0.00000490,0.00003130,-0.00002876,0.00 009487,0.00010131,-0.00000188,-0.00002646,0.00004450,0.00002137,0.0001 6761,-0.00009011,-0.00044359,-0.00011529,-0.00041875,-0.00028061,0.000 09493,0.00052432,0.00097050,-0.00818190,0.00125667,0.00001433,0.000064 45,0.00000113,0.00001782,0.00001565,0.00000115,-0.00001717,0.00005455, 0.00002833,0.00000087,0.00000887,0.00001115,0.00016385,-0.00021251,-0. 00020200,0.00064534,-0.00091925,-0.00178452,-0.00022632,-0.00078638,0. 00038246,-0.00024340,0.00008323,0.00009693,-0.00026409,0.00125577,0.00 179743,0.00003820,-0.00001575,-0.00003341,-0.01251072,-0.00685012,0.02 840176,-0.02062494,-0.05799770,0.05164726,0.02318994,0.06676986,0.0003 0999,-0.00010787,-0.00031003,-0.00000813,0.00005504,0.00007416,-0.0000 0043,-0.00008035,0.00009590,-0.00001441,0.00020359,-0.00019088,-0.0004 4553,-0.00007113,-0.00040123,0.00015070,0.00034564,-0.00032134,-0.0002 8139,0.00122278,0.00035351,0.00012410,0.00000149,-0.00004242,0.0000729 9,-0.00003775,0.00003594,0.00000564,0.00000492,-0.00010290,-0.00002297 ,-0.00000022,-0.00003751,-0.00022111,0.00003057,0.00028689,-0.00028116 ,0.00038639,0.00041895,0.00019574,0.00039310,-0.00029786,0.00005409,0. 00001141,-0.00001758,0.00000499,-0.00092601,-0.00024647,-0.00000625,0. 00007985,0.00002252,0.00302367,-0.00150829,-0.00779996,0.08682802,0.05 674112,-0.26028583,-0.09530892,-0.06029740,0.28236300,0.00021072,-0.00 006350,0.00112416,-0.00000512,0.00011591,0.00001272,0.00004962,-0.0000 1897,0.00019167,-0.00022356,0.00020604,-0.00012008,-0.00097772,0.00025 290,-0.00238689,0.00001437,0.00021900,-0.00006508,0.00008302,-0.000485 96,-0.00010112,0.00010974,0.00003124,-0.00006389,0.00002323,-0.0000239 3,0.00003154,-0.00000612,0.00002099,-0.00007589,-0.00001622,-0.0000038 4,-0.00003316,-0.00008488,-0.00008261,0.00014003,-0.00011407,-0.000432 62,-0.00044690,0.00003877,0.00006474,-0.00003993,0.00000846,0.00002803 ,0.00001775,-0.00003487,0.00007073,0.00001960,-0.00000656,0.00001128,0 .00001641,0.00103599,0.00371412,0.00676724,-0.09364814,-0.06826953,-0. 07868086,0.00462980,0.00871087,0.00910920,0.09843250,0.00013849,0.0000 7420,-0.00002361,-0.00000036,0.00007380,0.00000968,0.00017178,-0.00005 413,0.00049381,0.00008080,0.00051888,-0.00046440,-0.00093669,0.0003521 6,-0.00086838,-0.00014947,0.00020967,0.00018526,0.00027255,0.00199745, -0.00059944,0.00002879,0.00002746,-0.00000361,0.00003872,-0.00000161,0 .00000812,0.00000488,0.00001448,-0.00001289,-0.00000276,0.00000204,-0. 00001183,-0.00002460,-0.00006084,0.00001038,-0.00019359,-0.00032765,0. 00039040,0.00007111,0.00018561,-0.00008947,-0.00000463,0.00003346,-0.0 0000820,0.00018167,-0.00003125,-0.00004068,-0.00002019,0.00010423,-0.0 0010937,-0.01437240,-0.01688113,-0.02396330,-0.06670738,-0.14221583,-0 .10855517,0.00429054,0.00496653,0.00713579,0.07270287,0.15400685,0.000 86354,-0.00037263,-0.00084553,-0.00007066,-0.00012823,0.00005580,0.000 12875,0.00010471,0.00021800,-0.00019855,0.00014329,-0.00011530,-0.0021 7761,0.00051956,-0.00450603,-0.00014268,-0.00000617,0.00008998,-0.0001 5322,-0.00118037,0.00053352,-0.00011813,-0.00003647,0.00001938,-0.0000 5473,0.00002356,-0.00002530,0.00000091,-0.00003669,0.00005886,0.000016 43,-0.00001501,0.00000901,0.00008157,0.00006535,-0.00007888,0.00056314 ,0.00052276,-0.00026174,-0.00001530,-0.00004841,-0.00000393,-0.0000149 5,-0.00000485,0.00000847,-0.00002306,-0.00008439,0.00002020,0.00000048 ,-0.00003663,0.00004607,0.00413473,0.00531553,0.00447939,-0.07900225,- 0.11146540,-0.17104645,-0.01242830,-0.01617591,-0.01593710,0.08551481, 0.12026814,0.18605260,0.00006464,0.00004832,0.00000851,0.00004536,0.00 002971,-0.00007204,-0.00001993,-0.00001771,0.00004597,0.00008571,0.000 08574,-0.00014249,-0.00020125,-0.00011300,-0.00034295,0.00028893,-0.00 003260,-0.00018038,0.00023299,-0.00003016,-0.00025481,-0.00012432,-0.0 0005619,0.00007094,-0.00007521,-0.00001897,-0.00012210,0.00001552,-0.0 0001288,0.00002197,0.00001216,0.00000086,0.00000909,-0.00000946,0.0000 8029,-0.00003799,-0.00011062,0.00018202,0.00079357,0.00003613,-0.00015 379,-0.00015185,-0.00003337,-0.00002948,-0.00007056,0.00007321,-0.0002 7529,0.00005534,-0.00000117,-0.00003976,0.00001369,-0.00898213,-0.0007 8206,0.00084312,-0.30045483,0.03633480,-0.00250988,-0.00882155,0.00152 140,-0.00254258,-0.01141645,0.00371489,0.00285747,0.32684604,-0.000112 66,0.00002401,0.00022972,0.00001715,-0.00001835,-0.00001251,0.00000641 ,-0.00002400,0.00006494,0.00003569,0.00009892,-0.00009280,-0.00007596, -0.00004416,-0.00035319,-0.00011036,-0.00008588,0.00012610,0.00002872, 0.00198068,-0.00151407,-0.00001223,-0.00003667,0.00001550,-0.00000011, -0.00000253,0.00000993,0.00000428,-0.00000316,0.00000934,0.00000181,0. 00000240,0.00000110,-0.00000166,0.00002742,0.00001293,-0.00015765,0.00 010508,0.00055520,0.00002679,0.00017481,-0.00005676,0.00004493,0.00000 126,0.00001271,-0.00021896,-0.00025878,-0.00023221,0.00005744,0.000047 40,0.00000424,0.03351591,-0.00598604,-0.00104788,0.03427259,-0.0499565 8,-0.00001776,-0.00795103,-0.00012888,-0.00063697,-0.01831507,0.002580 95,0.00151846,-0.04380731,0.05937498,-0.00037265,-0.00006900,-0.000059 37,-0.00000031,-0.00003334,0.00001273,0.00000966,-0.00001845,0.0000590 1,0.00007184,0.00011692,-0.00018082,-0.00010391,-0.00013885,-0.0004008 3,0.00002287,-0.00006129,0.00004609,-0.00063354,-0.00048963,0.00081826 ,0.00002507,0.00000854,0.00002530,0.00007240,-0.00000576,-0.00000097,0 .00001219,-0.00000195,0.00003370,0.00000828,0.00000421,0.00001466,0.00 002359,0.00003202,-0.00008118,-0.00030363,0.00021644,-0.00036636,-0.00 007675,-0.00005830,0.00006067,-0.00000565,-0.00001124,0.00000745,0.000 10561,0.00016247,0.00005136,-0.00000278,-0.00002476,0.00000870,-0.0065 6645,0.00120503,-0.00261418,-0.00158749,-0.00021005,-0.04358202,0.0280 7882,-0.00525392,0.00119743,-0.02079207,0.00457043,0.00010007,0.001474 69,0.00044449,0.04382031,0.00004991,-0.00004922,0.00007405,-0.00001906 ,-0.00001776,0.00002196,-0.00001427,-0.00001021,0.00002566,-0.00022570 ,0.00021339,0.00050859,0.00024906,0.00110544,0.00087297,0.00031283,0.0 0044909,0.00021455,-0.01733318,-0.00022100,0.01359903,0.00002710,-0.00 003017,-0.00000978,-0.00004462,-0.00000052,0.00002400,-0.00003472,-0.0 0000298,0.00001247,-0.00000237,-0.00000594,-0.00000634,0.00006420,0.00 011415,0.00019832,-0.00093537,-0.00066665,-0.00078297,0.00028896,0.000 33894,-0.00059092,0.00005191,-0.00004500,-0.00007655,-0.00039223,-0.00 033682,-0.00052317,0.00000843,0.00002607,0.00020012,-0.18336861,0.0203 1391,-0.00213287,-0.01076994,0.00846842,-0.00292026,0.00018218,-0.0007 8651,0.00038727,0.00100558,-0.00163074,0.00044796,0.00142883,-0.000232 14,0.00005397,0.47265120,-0.00002460,0.00013243,0.00014588,-0.00002497 ,0.00001757,-0.00000489,-0.00001609,0.00006677,0.00001936,-0.00004851, 0.00014033,0.00009553,0.00022998,-0.00003043,-0.00052868,-0.00072999,- 0.00105103,0.00142481,-0.01004843,0.00266748,0.00253215,-0.00006387,0. 00004815,0.00000437,-0.00003790,0.00003228,-0.00001246,-0.00004878,0.0 0006166,0.00010459,0.00000747,0.00000859,0.00002767,0.00033558,-0.0002 6278,-0.00021444,0.00028445,-0.00142312,-0.00169640,-0.00032709,0.0003 9222,0.00066781,0.00010389,-0.00001103,0.00015422,-0.00025953,0.001104 42,0.00022958,-0.00014991,-0.00006427,-0.00004253,0.02492336,-0.078116 07,-0.00049552,0.03550344,-0.00993852,0.00095943,0.00020538,0.00119870 ,-0.00066727,-0.00017723,0.00155334,-0.00026785,0.00256326,-0.00666286 ,0.00098016,0.02407658,0.56555133,0.00002730,-0.00014869,-0.00023390,0 .00002168,-0.00008714,-0.00004779,-0.00000302,0.00001061,-0.00003103,0 .00001606,-0.00010123,0.00000243,0.00009572,-0.00050153,-0.00031966,0. 00072921,0.00103140,-0.00410250,0.03952912,-0.00513787,-0.01555502,0.0 0014308,-0.00013922,-0.00003281,0.00006219,-0.00006025,0.00004480,0.00 014010,-0.00015379,-0.00030718,-0.00003361,-0.00002531,-0.00008195,-0. 00101724,0.00060353,0.00048180,0.00204035,0.00434484,0.00301454,0.0006 2579,-0.00059724,-0.00099316,-0.00010517,0.00001605,-0.00018044,0.0007 3455,-0.00266144,0.00073302,0.00000429,0.00004550,-0.00022665,-0.00616 841,0.00026697,-0.06910381,-0.00486054,-0.00019146,0.00075477,-0.00042 630,0.00024915,0.00009791,0.00064456,-0.00026192,-0.00003043,-0.000774 69,0.00142334,0.00005707,0.01305524,0.00466425,0.57595610,-0.00010376, 0.00009115,0.00008905,-0.00000261,0.00005129,0.00000338,0.00000006,0.0 0001568,-0.00002679,0.00010612,-0.00003501,-0.00008968,-0.00007900,-0. 00029984,-0.00018787,-0.00060449,-0.00059369,0.00175840,-0.00793204,0. 00228077,0.00291891,-0.00008392,0.00007943,0.00002397,-0.00001602,0.00 004272,-0.00003429,-0.00005645,0.00007283,0.00015229,0.00001902,0.0000 1384,0.00004381,0.00048608,-0.00032741,-0.00034871,-0.00042106,-0.0019 8618,-0.00153048,-0.00038142,0.00022587,0.00066393,0.00000326,0.000007 51,0.00007632,0.00013399,0.00157150,-0.00034571,0.00002459,-0.00006645 ,-0.00006463,-0.00814910,-0.00802894,0.02903275,0.00125994,-0.00092116 ,0.00046485,-0.00004134,0.00051930,-0.00046085,-0.00000077,0.00008452, -0.00003676,0.00026697,-0.00023542,-0.00030325,-0.07601961,-0.01836218 ,0.07956390,0.08398385,-0.00005301,-0.00000809,-0.00002694,0.00000822, 0.00000228,-0.00000946,-0.00000072,-0.00000116,-0.00001453,0.00008350, -0.00005169,-0.00012009,-0.00005637,-0.00028148,-0.00010439,-0.0001757 7,0.00041270,0.00012254,0.00138818,0.00050735,0.00009040,-0.00000573,0 .00001935,0.00000417,0.00001563,0.00000498,-0.00000424,-0.00001533,0.0 0001600,0.00002580,0.00000024,0.00000287,0.00000384,0.00008842,-0.0000 1402,-0.00003680,-0.00006246,0.00002045,-0.00000257,0.00010317,0.00007 124,-0.00050677,-0.00003174,-0.00000716,-0.00002726,-0.00002218,-0.000 13718,0.00007190,0.00016406,0.00014002,0.00010332,0.00211880,-0.000970 99,-0.00596545,0.00000644,0.00012507,-0.00037977,0.00033709,-0.0001522 2,0.00017553,-0.00001185,-0.00003009,-0.00007660,-0.00021004,0.0000735 7,0.00000527,-0.01925582,-0.05606631,0.05060060,0.01982970,0.05752649, -0.00005482,-0.00004876,-0.00016179,0.00001819,-0.00001309,-0.00000999 ,-0.00000042,-0.00004399,-0.00000290,0.00009768,-0.00005050,-0.0001662 8,-0.00001564,-0.00031597,-0.00014688,0.00025689,0.00014712,-0.0004842 9,0.00117432,-0.00024044,0.00052225,0.00007750,-0.00001676,-0.00002950 ,0.00005519,-0.00001965,0.00001249,0.00001451,-0.00002024,-0.00007348, -0.00001172,-0.00000290,-0.00002498,-0.00020926,0.00009070,0.00021715, -0.00017066,0.00064538,0.00091460,0.00013870,-0.00000035,-0.00029632,0 .00000493,-0.00000830,-0.00002798,-0.00011462,-0.00081955,0.00033033,- 0.00003044,-0.00000420,-0.00002168,-0.00257948,0.00067510,-0.00305326, -0.00048773,0.00028271,-0.00001518,0.00007579,-0.00029742,0.00009269,0 .00006473,0.00004876,-0.00001857,0.00001630,-0.00014232,0.00024459,0.0 8312170,0.05071047,-0.26671999,-0.09071387,-0.05595117,0.28847745,-0.0 0002085,0.00000786,-0.00009648,0.00000866,-0.00001564,-0.00001145,0.00 000024,0.00000336,-0.00000131,0.00002081,-0.00002859,-0.00006325,0.000 09881,-0.00010434,-0.00008445,0.00021337,-0.00017973,-0.00045526,0.002 48920,-0.00000178,-0.00165215,0.00003503,-0.00003899,-0.00000726,0.000 02131,-0.00001472,0.00000375,0.00002070,-0.00002605,-0.00004752,-0.000 00490,-0.00000321,-0.00001034,-0.00016079,0.00006732,0.00012651,0.0000 8154,0.00022304,0.00043655,-0.00011131,-0.00019352,0.00026185,-0.00002 009,0.00000060,-0.00002303,-0.00039966,-0.00003260,0.00035450,-0.00103 598,-0.00048751,0.00025370,-0.00631844,0.03299968,-0.00718330,-0.00691 528,-0.00031635,0.00065863,0.00010179,-0.00026347,-0.00011802,-0.00002 677,-0.00010880,0.00005296,-0.00069430,0.00228408,-0.00031257,-0.05212 943,0.03837241,-0.00785238,0.00085137,-0.01149411,0.00134841,0.0595332 7,-0.00004437,0.00002115,-0.00004126,0.00001155,0.00000993,-0.00000410 ,-0.00000112,-0.00001011,0.00001637,0.00005449,0.00000834,-0.00015357, 0.00002555,-0.00021910,-0.00021104,0.00002116,0.00041375,0.00011601,-0 .00015921,0.00013205,0.00026950,0.00002135,0.00003548,-0.00001372,0.00 003522,0.00000407,-0.00000453,-0.00001831,0.00002237,0.00000578,-0.000 00809,0.00000560,-0.00000302,0.00006564,-0.00002993,0.00001709,-0.0001 9536,0.00001194,0.00010527,0.00003907,0.00011511,-0.00040424,-0.000004 85,0.00000077,-0.00003596,-0.00057604,-0.00027097,0.00000944,-0.000590 98,-0.00019960,0.00030370,-0.00124834,-0.00866493,0.00148079,0.0025450 6,0.00141430,-0.00044476,-0.00021064,0.00027003,-0.00007618,-0.0001367 8,0.00017857,0.00001691,0.00028061,-0.00066682,0.00018211,0.04123452,- 0.28969068,0.04660973,0.00120188,-0.00503426,-0.00123062,-0.04598062,0 .31510533,-0.00004775,0.00004156,-0.00000705,0.00000418,0.00000802,-0. 00000463,-0.00000722,0.00001985,0.00000818,0.00003880,-0.00001160,-0.0 0013927,0.00005361,-0.00015575,-0.00016504,-0.00003042,0.00000589,0.00 010888,-0.00063659,-0.00081869,0.00047314,-0.00001780,0.00001727,0.000 00821,0.00001194,0.00000470,-0.00000793,0.00000008,0.00001068,0.000009 77,-0.00000162,0.00000329,0.00000467,0.00003069,-0.00003799,-0.0000580 9,0.00001016,-0.00013155,-0.00012608,0.00001772,-0.00005360,-0.0000095 0,-0.00000076,0.00001080,0.00002108,0.00048176,0.00038083,-0.00020091, 0.00045632,0.00008999,0.00000393,0.00165897,-0.00173150,-0.00249284,0. 00001470,0.00001818,0.00025429,-0.00006032,-0.00032880,0.00028839,-0.0 0003753,0.00030481,0.00001386,0.00004170,0.00005583,0.00058332,-0.0090 2272,0.04637606,-0.05353631,-0.00604631,0.02795612,-0.00420219,0.00854 461,-0.05204221,0.05473085,-0.00011727,0.00003133,-0.00015022,0.000019 84,0.00002400,-0.00001332,-0.00001344,-0.00003509,-0.00000572,0.000251 71,-0.00004987,-0.00036521,-0.00018556,-0.00034229,0.00012662,-0.00015 801,0.00014315,0.00007109,0.00265499,0.00039119,-0.00099905,0.00003798 ,0.00003481,-0.00001424,0.00007074,0.00000046,-0.00000568,-0.00000026, 0.00001749,-0.00001185,-0.00000571,0.00000603,-0.00000425,-0.00002130, -0.00006253,0.00000800,0.00001138,-0.00004025,0.00029436,0.00002423,0. 00005154,-0.00019401,-0.00002539,0.00000870,0.00000088,0.00006862,-0.0 0021162,0.00023637,-0.00000013,0.00006817,-0.00002052,-0.01610259,-0.0 1920728,-0.02378533,0.00173683,-0.00155854,0.00010764,-0.00003230,0.00 011774,0.00002878,0.00003522,0.00072024,0.00006963,0.00021021,-0.00014 174,0.00031597,-0.10926238,-0.07226023,-0.08676996,0.00547876,0.007700 41,0.00862091,0.00212653,0.00410254,0.00485649,0.12107963,0.00006028,- 0.00001952,0.00007587,-0.00000295,-0.00000754,0.00000320,0.00002284,0. 00005006,-0.00002675,-0.00000107,-0.00022052,-0.00020327,0.00025659,-0 .00094694,-0.00154729,0.00003333,0.00008382,0.00002648,-0.00011716,-0. 00011329,0.00028390,-0.00001178,-0.00000701,0.00000641,-0.00001145,-0. 00000266,-0.00000136,0.00000213,-0.00000292,0.00001160,0.00000720,-0.0 0000404,0.00000245,0.00002404,0.00002059,-0.00001862,-0.00019516,0.000 03228,0.00004161,0.00000791,0.00001816,-0.00004642,0.00000600,-0.00000 069,0.00000434,-0.00013124,-0.00029727,-0.00003217,0.00005166,0.000111 08,-0.00005970,0.00387069,0.00232801,0.00562011,-0.00008903,0.00100579 ,0.00047489,-0.00013372,0.00003892,0.00007045,-0.00021538,0.00019952,- 0.00024973,-0.00017145,0.00000464,0.00002234,-0.07436896,-0.13070028,- 0.10131700,0.00491044,0.00388895,0.00666078,-0.01493571,-0.01411771,-0 .02061867,0.07935272,0.13743622,0.00012753,0.00006321,0.00011597,-0.00 000788,-0.00000148,0.00001631,0.00001338,0.00012480,0.00000450,-0.0000 9175,-0.00023739,-0.00028409,0.00053299,-0.00171268,-0.00226088,-0.000 10956,-0.00006546,0.00008902,-0.00070663,0.00027860,0.00104177,-0.0000 3837,-0.00000106,0.00000648,-0.00002509,-0.00000237,-0.00000571,0.0000 0300,-0.00000086,0.00001754,0.00000586,-0.00000201,0.00000355,0.000035 52,-0.00000977,-0.00005109,0.00002364,-0.00018210,-0.00008660,-0.00001 178,0.00000831,0.00005318,0.00000377,-0.00000464,0.00000685,-0.0000921 9,0.00017409,-0.00009710,-0.00003584,-0.00004909,0.00004490,0.00267304 ,0.00182461,-0.00049943,-0.00003410,0.00003551,-0.00006899,-0.00006852 ,-0.00006366,-0.00006899,-0.00026185,0.00027942,-0.00001210,0.00006143 ,0.00005669,0.00002678,-0.08987318,-0.10107854,-0.16773629,-0.01454070 ,-0.01594549,-0.01588853,0.00468902,0.00568892,0.00468172,0.09740565,0 .11086761,0.17940270,-0.00009470,0.00018022,0.00003172,-0.00001868,0.0 0003782,0.00000770,-0.00001009,0.00005668,-0.00005070,0.00010003,-0.00 002754,0.00000792,0.00005381,-0.00022781,0.00000543,-0.00217711,-0.000 02575,0.00162906,0.00373237,0.00800419,0.01254724,-0.00017783,0.000104 02,0.00005872,-0.00006545,0.00005890,-0.00004740,-0.00001332,0.0000574 8,0.00014516,0.00002363,0.00001214,0.00006034,0.00038870,-0.00047918,- 0.00077632,0.00173087,-0.00266480,0.00029602,-0.00005613,0.00040358,0. 00051367,-0.00009737,-0.00001503,0.00000071,0.00133254,0.00034901,0.00 106695,-0.00007626,0.00041342,0.00025010,-0.09613350,-0.02816051,-0.03 946500,0.00226389,0.00116530,0.00401423,-0.00018936,-0.00037934,-0.000 20040,0.00027481,0.00244478,-0.00003709,0.00073244,0.00134039,0.000400 27,-0.02659654,-0.02012989,-0.02584389,0.00117262,-0.00029887,-0.00094 606,0.00198254,-0.00075063,-0.00000434,-0.00686913,0.00130150,-0.00007 135,0.55079880,-0.00008433,0.00019938,0.00026906,-0.00000335,0.0000735 8,0.00003349,0.00000611,0.00001971,0.00003327,0.00004912,0.00014991,-0 .00002905,-0.00021559,-0.00006721,-0.00022241,-0.00175605,-0.00115504, 0.00183046,0.00285917,0.00725858,0.00958587,-0.00007610,0.00008245,0.0 0003626,-0.00003274,0.00004405,-0.00003118,0.00000557,0.00006410,0.000 10720,0.00001913,0.00001456,0.00004563,0.00022855,-0.00050753,-0.00065 325,0.00203384,-0.00261445,-0.00102229,-0.00025582,0.00028613,0.000958 00,-0.00018827,-0.00000712,-0.00006048,0.00026845,0.00250302,0.0015644 5,0.00014527,-0.00035393,0.00059188,-0.02736880,-0.10463407,-0.0434179 9,-0.01621035,-0.03164490,-0.02512396,-0.00013097,0.00078170,-0.001583 48,0.00111601,-0.00648195,0.00092009,-0.00124309,0.00144161,-0.0005409 6,0.00045346,0.00191101,0.00279301,-0.00012397,0.00015198,0.00006969,0 .00128164,0.00065349,0.00081132,0.00203393,0.00021523,0.00024734,-0.02 431432,0.55347321,0.00000753,-0.00030942,-0.00022303,0.00001311,-0.000 04700,-0.00001177,-0.00001124,-0.00002991,-0.00000590,-0.00005767,-0.0 0004657,0.00010096,0.00010384,0.00011952,0.00006455,0.00284981,-0.0001 6824,-0.00165651,-0.00538912,-0.01499185,-0.04443621,0.00019118,-0.000 17342,-0.00008118,0.00004101,-0.00005253,0.00003342,-0.00003357,-0.000 05568,-0.00008563,-0.00002200,-0.00001704,-0.00005515,-0.00016088,0.00 049532,0.00094806,-0.00419387,0.00411829,0.00018392,-0.00064285,-0.001 39829,-0.00015399,-0.00005292,0.00007116,0.00007457,-0.00154382,0.0003 0460,-0.00309028,0.00055917,-0.00026944,-0.00179519,-0.03472796,-0.036 76395,-0.11637221,0.00060081,-0.00602263,0.00164785,0.00021670,0.00134 296,-0.00018431,0.00000673,0.00227936,-0.00015859,-0.00019403,0.000780 67,0.00001094,-0.00756229,-0.00144582,0.00040191,0.00063239,-0.0000918 5,-0.00005889,0.00109578,-0.00043655,-0.00019553,0.00174832,-0.0000272 3,0.00097715,-0.04186403,-0.03977816,0.50994688,-0.00000230,-0.0000351 5,-0.00002541,0.00000118,-0.00000609,-0.00000206,-0.00000132,-0.000000 48,0.00000243,-0.00001189,-0.00000790,-0.00000223,0.00000671,0.0000214 8,0.00002441,0.00039630,0.00008821,-0.00038735,0.00027813,-0.00180740, -0.00230748,0.00002413,-0.00000195,-0.00000699,0.00000780,-0.00000388, 0.00000175,-0.00000530,-0.00000289,-0.00000882,-0.00000231,-0.00000142 ,-0.00000663,-0.00001012,0.00007574,0.00010650,-0.00029542,0.00053698, -0.00026110,0.00003812,-0.00026199,-0.00019520,0.00001565,0.00000775,0 .00000562,0.00013409,0.00005176,0.00002850,-0.00003823,-0.00010010,0.0 0003515,0.00209348,0.00583425,-0.01224399,0.00041129,0.00041102,-0.000 20957,0.00008119,-0.00016811,0.00006145,-0.00013114,0.00024429,-0.0000 7232,-0.00007295,-0.00011747,0.00013815,0.00025215,0.00031794,0.000004 16,-0.00048228,-0.00030203,-0.00010007,-0.00003393,-0.00004960,-0.0000 8311,0.00017108,-0.00003229,0.00023433,-0.06554961,-0.02760653,0.06536 528,0.06765634,-0.00001312,-0.00006792,-0.00004036,0.00000358,-0.00000 544,-0.00000280,-0.00000501,-0.00000635,-0.00000150,-0.00000518,-0.000 01680,0.00001483,0.00002700,0.00002109,0.00001472,0.00035687,0.0007114 2,-0.00018912,-0.00114460,-0.00249531,-0.00455497,-0.00001238,0.000020 63,0.00001368,0.00000532,0.00000151,0.00000209,-0.00000824,-0.00000310 ,0.00000199,0.00000064,-0.00000032,-0.00000127,0.00003380,0.00010877,0 .00000831,-0.00088970,0.00078302,0.00028748,0.00055488,-0.00009391,-0. 00033269,0.00003303,0.00001042,0.00001356,0.00009863,-0.00108462,0.000 73943,-0.00032992,0.00045914,0.00014419,0.00439869,0.00385179,-0.01414 609,-0.00002775,-0.00005763,-0.00132822,-0.00046767,-0.00084019,-0.000 71138,0.00018896,0.00029827,0.00000233,0.00019843,0.00007989,0.0002104 4,0.00045204,0.00003336,0.00026075,-0.00004674,0.00008694,0.00011275,- 0.00006029,0.00005042,0.00007320,0.00020365,-0.00007208,0.00003971,-0. 02776062,-0.08119740,0.09017156,0.03175007,0.08919585,0.00005933,-0.00 012613,-0.00014378,0.00001048,-0.00005347,-0.00001233,0.00000317,-0.00 003800,0.00001087,-0.00004530,-0.00002930,0.00000720,0.00007556,0.0001 0674,0.00010043,0.00122064,0.00016876,-0.00127354,-0.00122806,-0.00309 684,-0.00609815,0.00012857,-0.00010076,-0.00004869,0.00004001,-0.00004 629,0.00003492,0.00000883,-0.00005356,-0.00011573,-0.00002014,-0.00001 248,-0.00004686,-0.00031649,0.00034919,0.00061809,-0.00172762,0.001965 96,0.00085684,0.00008694,-0.00024122,-0.00039797,0.00005055,0.00000024 ,-0.00002461,-0.00032188,-0.00170963,0.00037899,0.00012134,-0.00005769 ,0.00012117,0.00878074,0.01039486,-0.01886312,0.00094890,0.00201073,0. 00051566,-0.00018286,-0.00074392,0.00058490,-0.00029908,0.00011280,0.0 0051685,-0.00004034,-0.00013115,-0.00006534,0.00100760,0.00041590,0.00 050215,-0.00056939,0.00001065,0.00029686,-0.00000306,-0.00011388,0.000 02638,-0.00008449,-0.00027656,0.00035512,0.06349535,0.08697640,-0.2535 2827,-0.06954628,-0.09425216,0.27693926,-0.00000293,0.00000261,-0.0000 1282,0.00000756,0.00000461,-0.00000707,-0.00000021,-0.00000808,0.00000 101,0.00002717,-0.00000984,-0.00005158,0.00001631,-0.00006861,-0.00003 396,-0.00001232,0.00008765,-0.00012951,0.00123602,-0.00005273,0.001506 36,0.00001525,0.00000783,0.00000330,0.00001922,-0.00000242,-0.00000008 ,0.00000645,0.00000445,-0.00000338,0.00000224,0.00000079,-0.00000020,- 0.00003686,0.00001098,-0.00000763,0.00008425,0.00012996,-0.00033616,0. 00009351,-0.00001634,-0.00021029,0.00000953,-0.00000467,-0.00001502,0. 00007902,0.00033371,-0.00008092,-0.00007526,-0.00009612,-0.00004759,-0 .01633835,0.00323401,0.00420546,0.00052268,0.00117000,0.00047088,0.000 04053,0.00001964,-0.00011065,0.00035794,-0.00005979,-0.00015648,0.0002 3288,-0.00065480,0.00013322,-0.00067793,-0.00330373,-0.00389359,0.0005 2511,0.00006309,0.00006285,0.00025716,0.00009235,0.00009392,-0.0013383 3,0.00040039,-0.00000582,-0.30308606,0.02267936,0.02538471,-0.00614481 ,0.00156783,-0.00163051,0.33017777,-0.00001560,0.00000425,-0.00001768, 0.00000226,-0.00000275,0.00000137,-0.00000144,0.00000007,-0.00000324,0 .00000816,-0.00000587,-0.00000069,0.00001134,-0.00000509,0.00004211,0. 00001720,-0.00005324,0.00003403,0.00033567,0.00053882,0.00150311,0.000 00816,-0.00001159,0.00000233,0.00000546,-0.00000546,0.00000765,0.00000 134,-0.00000384,-0.00000084,-0.00000047,-0.00000046,-0.00000026,-0.000 00844,0.00000994,-0.00000583,0.00040944,-0.00008311,0.00003033,-0.0001 9136,0.00013771,-0.00004990,-0.00000830,-0.00000806,-0.00000769,-0.000 02716,-0.00006630,-0.00013371,0.00013304,0.00002300,-0.00033164,-0.016 69726,-0.00008282,0.00309081,-0.00098463,0.00122964,0.00038091,-0.0000 6589,-0.00005276,-0.00001242,0.00031018,0.00009581,0.00000606,0.000319 12,-0.00034902,-0.00026449,-0.00106971,-0.00166282,-0.00227430,0.00022 816,-0.00014541,-0.00011976,-0.00024187,0.00022617,-0.00013764,-0.0010 3947,0.00072049,-0.00026227,0.02383147,-0.04828393,-0.00323455,-0.0122 1097,-0.00003841,0.00015052,-0.02355220,0.04892848,-0.00002247,0.00002 447,0.00001703,-0.00000227,0.00001047,-0.00000030,-0.00000128,0.000008 93,-0.00000659,0.00002219,0.00000062,-0.00001430,0.00000866,-0.0000284 3,0.00001955,-0.00023404,0.00014378,0.00016689,-0.00098429,0.00039790, 0.00281097,-0.00002720,0.00003716,0.00001334,-0.00000402,0.00001346,-0 .00000615,-0.00000325,0.00001507,0.00003443,0.00000581,0.00000329,0.00 001302,0.00008520,-0.00007210,-0.00014598,0.00057185,-0.00046681,-0.00 011696,0.00011772,-0.00004755,-0.00007354,-0.00001118,-0.00000278,-0.0 0001371,0.00017035,0.00031146,0.00011475,-0.00008236,0.00000915,0.0001 2961,-0.02442999,0.00231222,-0.00051103,-0.00012986,0.00152520,0.00025 244,0.00006047,-0.00009671,0.00005340,0.00015796,0.00017025,-0.0001207 0,0.00050554,-0.00008414,0.00017521,-0.00194416,-0.00315303,-0.0036878 8,-0.00005212,-0.00007721,0.00029760,0.00028630,-0.00007822,-0.0000473 1,-0.00182769,0.00010441,0.00036289,0.02748739,-0.00261038,-0.04704793 ,0.02773517,-0.00368245,-0.00116806,-0.02593526,0.00483392,0.04987127, 0.00000950,-0.00000911,0.00003236,0.00000202,0.00000421,-0.00000019,-0 .00000062,-0.00000821,0.00000776,-0.00000321,0.00001614,0.00000886,-0. 00002853,0.00004603,0.00000485,0.00007990,-0.00017756,0.00006953,-0.00 020640,0.00046658,0.00073884,0.00002436,-0.00002004,-0.00000719,0.0000 0668,-0.00000749,0.00000748,0.00000321,-0.00000376,-0.00001497,-0.0000 0250,-0.00000073,-0.00000528,-0.00004681,0.00000579,0.00004738,0.00020 992,-0.00007700,-0.00014673,-0.00016709,0.00005764,-0.00000874,-0.0000 1563,-0.00000854,-0.00001176,-0.00018462,0.00045276,-0.00007461,0.0005 1080,0.00001976,-0.00045740,0.00169553,-0.01500424,0.00156811,-0.00132 666,-0.00166424,-0.00231556,-0.00007535,0.00022430,-0.00025600,0.00075 450,-0.00111344,-0.00013118,0.00030512,-0.00022290,-0.00002636,0.00132 812,-0.00094858,0.00029129,0.00002794,0.00007376,0.00028592,0.00001746 ,0.00026864,-0.00033878,0.00014777,0.00011160,0.00014001,-0.06341665,0 .06647728,-0.00244537,0.00120577,-0.00911153,-0.00002394,-0.00601483,0 .03048763,-0.00151368,0.06516186,0.00002558,0.00000203,0.00005607,0.00 000455,0.00001727,0.00000372,0.00000130,-0.00002041,0.00003084,0.00000 625,0.00005181,-0.00006152,-0.00010011,0.00002169,-0.00011480,-0.00018 283,0.00060457,0.00005316,-0.00043773,-0.00036613,0.00018053,-0.000021 94,0.00005742,0.00000901,0.00000993,0.00000943,0.00000155,-0.00000198, 0.00001430,-0.00000462,-0.00000314,0.00000476,-0.00000126,0.00003050,0 .00000153,-0.00008785,-0.00031590,0.00016443,0.00035844,0.00046946,0.0 0038074,-0.00020166,0.00004208,0.00000193,-0.00000317,0.00047276,-0.00 126938,0.00131116,-0.00020555,0.00059980,0.00226301,0.00545015,-0.0163 8160,0.00433107,-0.00300100,-0.00171376,-0.00471668,0.00007121,0.00049 724,-0.00004654,0.00046701,-0.00137737,0.00041811,0.00004157,0.0003654 4,0.00009872,0.00134776,0.00087944,0.00068177,-0.00010290,-0.00009027, -0.00005550,-0.00072995,0.00029934,-0.00007054,0.00009016,0.00033207,- 0.00008150,0.06551910,-0.29230974,0.00556265,0.00337831,-0.00973665,-0 .00165333,-0.00193446,-0.00105745,0.00051977,-0.07033131,0.32003970,-0 .00003637,0.00000822,0.00006653,0.00000333,0.00001897,0.00000514,0.000 00290,0.00000102,0.00000773,-0.00000162,0.00002487,-0.00002112,-0.0000 2811,-0.00000140,-0.00001585,-0.00011395,0.00036895,0.00036620,-0.0002 5043,0.00012817,0.00237167,-0.00002406,0.00003634,0.00001282,-0.000001 32,0.00001177,-0.00000616,-0.00000868,0.00002146,0.00003408,0.00000398 ,0.00000413,0.00001053,0.00009558,-0.00005366,-0.00013546,0.00018512,- 0.00008370,-0.00005642,0.00022509,0.00001373,-0.00027542,-0.00004130,0 .00000682,-0.00001632,-0.00006045,0.00048972,-0.00154306,-0.00010704,0 .00086126,-0.00390809,0.00675769,-0.02274690,0.00024314,-0.00218545,-0 .00173080,-0.00356566,-0.00022233,-0.00012823,0.00041105,0.00000450,-0 .00159639,0.00073539,-0.00008449,0.00020107,-0.00021004,0.00171940,0.0 0013638,0.00088384,-0.00013756,0.00014783,-0.00001490,-0.00022687,0.00 045672,-0.00005110,0.00029386,0.00016071,-0.00009691,-0.00290572,0.008 08829,-0.04507764,-0.00825929,0.02716285,0.00001884,0.00083670,-0.0032 2000,-0.00140062,0.00459344,-0.00876781,0.05121578,-0.09630911,-0.0016 2468,0.00162497,-0.00404367,-0.00268276,-0.00282305,0.00031698,0.00095 458,-0.00133142,0.00019139,-0.00107903,0.00047095,-0.00762493,0.001586 23,0.00033047,-0.00427079,-0.00050398,0.00380093,0.00001746,-0.0025492 9,0.00007081,-0.15045766,-0.05102076,0.04742788,-0.22318359,0.08459258 ,-0.01770501,-0.00308274,0.00139159,-0.00113897,-0.00099292,-0.0008670 8,-0.00107533,0.02042067,-0.00425240,-0.00386779,-0.00214940,0.0148732 0,-0.00216701,-0.00015489,-0.00314282,-0.00101567,0.00015433,-0.000346 40,-0.00012386,-0.00018166,-0.00133334,0.00021612,0.00006613,-0.000400 24,0.00035857,-0.00089704,-0.00024961,0.00144935,0.00035895,0.00020564 ,-0.00027951,0.00007290,-0.00008733,-0.00035453,-0.00029465,-0.0001195 1,0.00036629,0.00010878,-0.00006139,0.00001546,-0.00006842,0.00010675, -0.00023294,0.00015803,-0.00001114,-0.00011582,-0.00001954,-0.00006897 ,0.00001552,-0.00006752,0.00003086,0.00004899,0.00029980,0.00013152,-0 .00012655,-0.00003019,-0.00003503,-0.00016402,-0.00005055,0.00000385,0 .00004240,-0.00002945,-0.00007817,-0.00000453,0.59412277,-0.00275824,- 0.03935821,-0.00758955,-0.00654124,-0.00148874,-0.00204287,-0.00001089 ,-0.00025736,-0.00042091,0.00213130,0.00177776,0.00071575,0.00015895,0 .00376686,-0.00116643,-0.00552701,0.00374502,0.00147873,-0.00045540,0. 00101357,-0.00051224,-0.08392056,-0.19653815,0.08530991,0.10268125,-0. 17300988,0.04963772,-0.00516320,0.00219721,-0.00375794,-0.00166241,-0. 00089643,-0.00144706,0.00490884,-0.02864709,0.01353971,0.01191939,-0.0 0152687,0.00181387,-0.00040375,-0.00129311,-0.00042060,-0.00003251,0.0 0021516,0.00000803,-0.00079293,0.00074964,0.00112355,-0.00005372,0.000 05220,0.00002547,0.00065065,0.00037043,-0.00085399,-0.00000683,-0.0000 2710,0.00026016,-0.00009934,-0.00001192,0.00009201,0.00012773,-0.00001 527,-0.00003058,-0.00025209,0.00003815,0.00003670,0.00011094,-0.000093 04,0.00019314,-0.00013915,-0.00003443,0.00003235,0.00002231,-0.0000278 4,-0.00004526,-0.00006565,0.00000393,-0.00001868,-0.00017520,-0.000123 74,0.00017019,0.00001412,-0.00000006,0.00014238,-0.00001334,0.00001078 ,-0.00004468,0.00001657,-0.00001389,-0.00003139,-0.03166067,0.44240576 ,0.00611183,-0.00577138,-0.03270486,-0.00523172,-0.00186486,-0.0027261 7,-0.00038412,0.00033084,-0.00053602,0.00032723,-0.00209715,-0.0003269 9,-0.00251599,0.00121947,0.00651240,0.00295960,0.00113084,-0.00100705, -0.00043407,0.00104960,-0.00013582,0.05912092,0.08265025,-0.12788482,- 0.03662605,0.05029887,-0.07681175,0.00215401,-0.00067245,0.00199707,0. 00065134,0.00040424,0.00086430,-0.00614790,0.01305450,-0.00982639,0.00 901302,-0.00898048,0.00234490,0.00024222,0.00128995,-0.00030585,-0.000 14904,0.00018804,0.00007411,-0.00016560,-0.00018681,-0.00040236,-0.000 09596,0.00012680,-0.00016817,0.00026548,0.00005909,-0.00031279,0.00003 133,-0.00002356,0.00013385,-0.00004196,-0.00002148,0.00003903,-0.00007 639,0.00008992,0.00009052,-0.00026448,0.00009972,0.00022299,-0.0000411 3,-0.00003706,0.00007615,-0.00000761,0.00002053,0.00005536,0.00002478, 0.00004635,0.00001151,0.00007258,-0.00002484,-0.00002659,-0.00001827,- 0.00003523,0.00000313,0.00000857,0.00001604,0.00002771,0.00001172,0.00 000063,0.00000166,-0.00000795,0.00001664,0.00000598,-0.05889552,-0.155 75173,0.23590461,-0.00140850,-0.00120570,0.00006272,-0.00032293,-0.000 20037,0.00012833,0.00015768,-0.00006543,-0.00001791,-0.00025336,0.0000 0629,-0.00010813,-0.00057649,0.00024133,0.00001791,0.00482469,-0.00255 761,-0.00178382,0.00067162,-0.00015733,-0.00054232,-0.26236147,0.04501 012,0.02192328,-0.01706703,-0.01005599,0.01043502,0.00378637,-0.001711 76,0.00307263,0.00146821,0.00069763,0.00145411,-0.01604608,0.01628856, -0.00616309,-0.00081829,-0.00337208,0.00063655,0.00054316,0.00208667,0 .00047694,-0.00004180,0.00000076,0.00004313,0.00048751,-0.00018935,-0. 00090100,-0.00006821,0.00007858,-0.00024335,-0.00015661,-0.00025566,0. 00027598,0.00004666,-0.00001713,-0.00004187,-0.00000451,0.00004285,0.0 0000216,0.00003336,0.00001381,-0.00003009,0.00002249,-0.00001812,-0.00 004367,-0.00000961,0.00003323,-0.00008025,0.00004799,0.00001368,-0.000 01063,-0.00002478,0.00002222,0.00001191,0.00002326,-0.00000638,-0.0000 0710,0.00005790,0.00004840,-0.00009303,-0.00000226,0.00001042,-0.00005 701,0.00001069,-0.00000737,0.00001574,-0.00000824,0.00003133,0.0000212 4,-0.05465662,-0.04948251,0.04823391,0.61526109,0.00102423,-0.00118033 ,0.00239198,0.00020831,0.00059207,-0.00035052,0.00011086,-0.00006217,- 0.00002185,-0.00006804,0.00015965,0.00005685,-0.00048175,0.00009827,-0 .00042510,0.00156082,-0.00289639,0.00009631,0.00027425,-0.00022149,-0. 00005251,0.04704755,-0.10738061,0.02009509,-0.05097782,-0.03795151,0.0 4241265,-0.00115845,0.00033878,-0.00066041,-0.00043967,0.00000881,-0.0 0023500,0.01739860,-0.00290313,-0.00467993,0.00025288,-0.00047380,0.00 045810,0.00056387,0.00053256,-0.00002712,0.00002710,0.00000257,0.00001 145,0.00013034,-0.00022576,-0.00036231,-0.00009748,0.00001181,-0.00013 895,-0.00005389,-0.00008721,0.00010317,0.00001117,0.00001419,0.0000057 4,-0.00000617,0.00002055,0.00000209,0.00002333,0.00000277,0.00000089,- 0.00003338,-0.00001982,-0.00000307,-0.00000519,0.00001244,-0.00002074, 0.00001267,0.00000156,-0.00000447,-0.00000913,0.00000469,0.00000266,0. 00000493,0.00000024,-0.00000016,0.00001552,0.00001852,-0.00003453,-0.0 0000314,0.00000357,-0.00001793,0.00000106,-0.00000084,0.00000252,-0.00 000031,0.00001161,0.00000657,-0.01123416,-0.00082516,0.00830210,0.0535 0890,0.67837917,-0.00050377,0.00224159,0.00051609,0.00076555,0.0000853 7,0.00012631,0.00011546,0.00009159,0.00005999,0.00006847,0.00002244,0. 00001579,0.00040495,-0.00027787,-0.00005164,0.00072194,0.00013885,-0.0 0057804,-0.00000802,-0.00025345,0.00022853,0.01940429,0.02165394,-0.06 765386,0.03927714,0.03120492,-0.01441345,-0.00172900,0.00181467,-0.002 28087,-0.00035830,-0.00044545,-0.00065160,-0.00819862,-0.00391133,0.00 022893,-0.00001545,0.00011849,-0.00047473,0.00005769,-0.00010594,0.000 26654,-0.00000335,-0.00000768,0.00001471,0.00015585,0.00004952,-0.0000 9683,-0.00006457,-0.00005135,-0.00001422,-0.00002664,0.00003522,0.0000 1334,-0.00000293,-0.00001230,-0.00001527,0.00001025,-0.00000848,-0.000 00984,-0.00001944,-0.00000348,0.00000142,0.00003455,0.00001391,-0.0000 0196,-0.00000206,-0.00000392,-0.00000055,-0.00000182,-0.00000129,-0.00 000473,0.00000166,-0.00000868,0.00000014,-0.00000612,0.00000219,0.0000 0403,0.00000705,-0.00000786,-0.00000065,-0.00000086,0.00000119,-0.0000 0181,-0.00000153,-0.00000135,-0.00000140,-0.00000124,-0.00000427,-0.00 000286,0.01898113,0.01844056,0.00093075,-0.14071194,-0.33038857,0.3311 3101,0.00002481,-0.00054222,0.00056769,0.00012724,0.00005006,0.0000625 2,0.00003062,-0.00005092,0.00000499,-0.00007394,0.00003859,-0.00000509 ,-0.00022870,0.00012588,-0.00010671,0.00003475,0.00014583,-0.00003418, 0.00001069,0.00005427,-0.00003091,-0.01486278,-0.02132992,0.01422687,0 .00074521,0.00389159,-0.00118789,-0.00008510,0.00013007,-0.00013172,0. 00006606,-0.00001398,0.00000050,0.00039854,-0.00150438,0.00057446,0.00 020296,-0.00041920,-0.00006093,0.00000968,0.00001484,0.00001861,-0.000 01630,0.00004363,0.00000494,-0.00000260,0.00007440,0.00000874,-0.00000 376,0.00001170,-0.00000706,0.00002103,-0.00000415,-0.00003485,-0.00000 959,-0.00000774,0.00001505,-0.00000452,0.00000853,0.00001354,0.0000144 1,0.00000624,-0.00001494,-0.00000677,-0.00000117,-0.00000353,-0.000001 13,-0.00000383,0.00000681,-0.00000296,0.00000159,0.00000621,0.00000031 ,0.00000517,0.00000056,0.00000728,-0.00000192,-0.00000397,-0.00000784, -0.00000232,0.00000191,0.00000108,0.00000109,0.00000408,0.00000219,-0. 00000015,-0.00000073,0.00000093,0.00000365,0.00000066,-0.00526122,0.00 405496,-0.00042310,-0.17158305,-0.11092615,0.09441063,0.18019070,0.000 14082,0.00066361,0.00024195,-0.00001079,-0.00005924,0.00000110,-0.0000 0399,0.00001602,0.00000164,0.00001239,-0.00000719,0.00000255,0.0001007 5,-0.00006520,-0.00000484,-0.00016805,-0.00007352,0.00006277,-0.000036 71,-0.00008863,0.00005586,0.00606879,0.00743454,-0.00776554,0.00147291 ,-0.00276616,0.00477661,-0.00022535,0.00004087,-0.00007537,0.00001595, -0.00002962,-0.00007068,-0.00009600,0.00007521,-0.00028654,-0.00005282 ,0.00016190,-0.00009733,0.00000160,-0.00004247,-0.00003569,0.00000312, -0.00001438,0.00000900,0.00000725,-0.00001375,-0.00002213,0.00000327,- 0.00001073,0.00001107,-0.00000568,0.00000816,0.00001320,0.00000712,0.0 0000852,-0.00000141,-0.00000040,-0.00000246,-0.00000365,-0.00000147,-0 .00000276,0.00000351,-0.00000254,-0.00000285,-0.00000083,0.00000060,0. 00000305,-0.00000261,0.00000047,-0.00000092,-0.00000122,-0.00000074,-0 .00000140,-0.00000042,-0.00000260,0.00000062,0.00000175,0.00000149,0.0 0000035,0.00000211,-0.00000033,-0.00000073,-0.00000006,-0.00000145,0.0 0000034,-0.00000030,0.00000018,-0.00000144,-0.00000030,0.00331703,-0.0 0020148,0.00109469,-0.11648283,-0.16474343,0.10472255,0.12206294,0.165 12400,0.00011044,0.00063427,0.00055960,0.00001796,-0.00008742,0.000061 85,0.00001090,0.00000736,0.00001222,-0.00000310,0.00002306,0.00000696, 0.00004306,-0.00005147,-0.00007086,0.00006938,-0.00014302,0.00001442,0 .00000325,-0.00006627,0.00000409,-0.00116678,-0.00150704,-0.00271181,- 0.00061222,0.00448088,0.00376561,-0.00025303,0.00008327,-0.00001925,0. 00005693,-0.00001052,-0.00001241,-0.00019419,-0.00008749,-0.00071087,- 0.00006142,0.00000325,-0.00004161,0.00002963,0.00001869,0.00000999,0.0 0001220,-0.00001593,0.00000016,0.00001187,-0.00003301,-0.00003774,-0.0 0000396,-0.00000470,-0.00000309,-0.00000786,-0.00001316,0.00002851,0.0 0000816,0.00000177,0.00000172,-0.00000093,0.00000161,-0.00000389,0.000 00011,-0.00000281,-0.00000121,-0.00000148,-0.00000131,-0.00000131,0.00 000038,0.00000326,-0.00000693,0.00000287,-0.00000019,-0.00000237,-0.00 000145,-0.00000057,0.00000022,-0.00000217,0.00000023,0.00000114,0.0000 0794,0.00000336,-0.00000290,-0.00000106,-0.00000049,-0.00000306,-0.000 00205,0.00000004,0.00000022,-0.00000095,0.00000011,0.00000037,0.000203 84,0.00064938,0.00334018,0.09640722,0.10166989,-0.10240743,-0.10276536 ,-0.10608646,0.10230027,-0.00062587,0.00129030,0.00018484,0.00141182,- 0.00012741,0.00061489,0.00012111,-0.00012282,0.00009543,-0.00032019,-0 .00008426,-0.00009013,-0.00054917,0.00027124,0.00006966,-0.00102004,0. 00154608,0.00014703,-0.00029431,0.00005131,0.00021541,-0.05084057,0.02 145569,0.00151274,-0.22520883,-0.03952820,0.05725914,-0.00005531,0.000 57239,-0.00074257,-0.00012266,-0.00026073,-0.00031103,-0.00421493,-0.0 0342581,0.00332175,0.00020404,-0.00078368,-0.00113841,-0.00030354,-0.0 0041096,0.00009949,-0.00002489,0.00007190,-0.00000637,-0.00005921,0.00 063781,0.00025768,0.00004985,0.00002576,0.00007700,0.00020270,0.000172 04,-0.00042675,-0.00011303,-0.00006655,0.00007899,-0.00000658,0.000002 44,0.00007343,0.00003367,0.00002764,-0.00008245,0.00004352,0.00004065, -0.00000401,-0.00000479,-0.00005046,0.00009503,-0.00004676,0.00000631, 0.00004406,0.00002341,0.00000730,-0.00000085,0.00003226,-0.00000697,-0 .00002035,-0.00008184,-0.00005181,0.00006698,0.00000583,0.00000297,0.0 0005836,0.00001616,0.00000551,-0.00001476,0.00001217,-0.00000296,-0.00 001077,-0.07202973,0.05143259,-0.00715975,-0.09522398,0.05460786,-0.02 581249,0.00937468,-0.01706593,0.00853093,0.70175088,-0.00228390,-0.001 77652,0.00081588,0.00018762,-0.00034978,0.00016304,0.00014281,0.000104 61,0.00000905,0.00016875,0.00015681,0.00002781,0.00067664,-0.00000272, -0.00027174,0.00149380,-0.00145511,-0.00046369,0.00020993,-0.00014713, -0.00035471,0.06511914,-0.03317489,0.01324985,-0.02771175,-0.11552309, 0.04016395,0.00276503,-0.00147823,0.00169243,0.00050013,0.00028292,0.0 0075202,-0.00363885,0.00721899,-0.00259554,-0.00114714,-0.00026609,0.0 0056287,0.00030963,0.00079984,0.00034995,0.00002484,-0.00001953,0.0000 0734,0.00023745,-0.00008437,-0.00036037,-0.00000457,0.00003278,-0.0000 7391,-0.00008230,-0.00008951,0.00015026,0.00003651,0.00001187,-0.00003 023,-0.00000309,0.00000488,-0.00002156,0.00000407,-0.00001754,0.000008 49,0.00002076,-0.00000195,-0.00002834,0.00001417,0.00002067,-0.0000435 9,0.00001713,-0.00000071,-0.00002084,-0.00001411,-0.00000472,-0.000000 70,-0.00001634,0.00000310,0.00000661,0.00003591,0.00001917,-0.00003783 ,-0.00000321,0.00000275,-0.00002638,-0.00000290,-0.00000268,0.00000488 ,-0.00000480,0.00000734,0.00000663,0.00560469,0.00857329,0.00685570,0. 04877030,-0.35984501,0.16026513,0.00505717,-0.00246668,0.00076773,-0.2 0461138,0.64886470,0.00075607,0.00238473,0.00133028,0.00011520,0.00066 963,-0.00072590,0.00011024,0.00008650,-0.00004439,-0.00012038,-0.00006 245,0.00007381,0.00005190,-0.00016479,-0.00021886,-0.00098666,0.000484 45,0.00017084,-0.00006864,0.00002971,0.00022266,-0.02277508,0.02262691 ,0.00635165,0.05292913,0.04472112,-0.08924318,-0.00086122,0.00051091,- 0.00036650,-0.00011736,-0.00013059,-0.00031542,0.00313778,-0.00268964, 0.00230805,0.00019498,0.00050268,-0.00032279,-0.00015341,-0.00046385,- 0.00014602,-0.00001158,-0.00001573,-0.00001390,-0.00007960,-0.00008673 ,0.00020112,0.00000522,-0.00004183,0.00004350,-0.00000279,0.00003534,0 .00001186,-0.00001007,0.00001416,0.00000038,0.00000527,-0.00000925,-0. 00001130,-0.00001237,-0.00000690,0.00002060,0.00001795,-0.00000455,0.0 0001110,0.00000029,-0.00000169,0.00000372,-0.00000262,-0.00000225,-0.0 0000236,0.00000265,-0.00000278,-0.00000116,-0.00000579,0.00000354,0.00 000453,-0.00000824,-0.00000508,0.00001611,0.00000223,-0.00000174,0.000 00382,-0.00000208,-0.00000121,-0.00000190,0.00000010,-0.00000704,-0.00 000211,0.01458001,-0.00830840,0.01258904,-0.02167125,0.16329028,-0.146 67751,-0.00489884,0.00450770,-0.00299940,-0.00887589,-0.27275219,0.269 04199,0.00033233,0.00074921,0.00004563,0.00012054,0.00005502,0.0000091 5,0.00000966,-0.00002665,0.00000483,-0.00010632,-0.00005852,-0.0000189 2,-0.00022794,0.00002049,0.00003656,0.00005564,0.00012588,0.00001397,0 .00000494,0.00000580,0.00003205,0.00209804,-0.00107311,0.00128802,-0.0 1757370,0.01540031,-0.00618845,0.00010383,-0.00010347,0.00005558,0.000 02185,0.00003276,0.00002887,0.00021815,0.00021624,0.00023158,0.0000369 2,-0.00028583,-0.00007554,-0.00004520,0.00000615,-0.00003132,-0.000007 81,0.00001017,0.00000198,0.00000376,0.00004981,-0.00000488,0.00000053, 0.00000473,-0.00000091,0.00001554,0.00000594,-0.00003379,-0.00001095,- 0.00000860,0.00000931,-0.00000104,0.00000354,0.00000987,0.00000563,0.0 0000590,-0.00001038,0.00000229,0.00000163,-0.00000074,-0.00000558,-0.0 0000401,0.00000696,-0.00000179,0.00000226,0.00000636,0.00000219,0.0000 0387,0.00000180,0.00000844,-0.00000134,-0.00000315,-0.00000662,-0.0000 0275,0.00000298,0.00000034,0.00000066,0.00000386,0.00000260,0.00000037 ,-0.00000092,0.00000115,0.00000132,0.00000019,-0.00320197,-0.00300988, 0.00248451,0.00397933,-0.00353194,0.00096312,-0.00026143,0.00028714,-0 .00070417,-0.26693739,0.13732796,-0.02752882,0.27996506,0.00008949,0.0 0067980,0.00050001,0.00003914,-0.00005186,-0.00005702,0.00000722,-0.00 000312,0.00000795,-0.00006756,-0.00002444,-0.00001048,-0.00007118,-0.0 0001169,-0.00004385,0.00008295,-0.00007505,-0.00005311,0.00003029,-0.0 0004381,-0.00002547,0.00218838,-0.00376057,0.00515325,-0.01300548,0.00 818350,-0.00429683,0.00035767,-0.00031075,0.00034106,0.00006679,0.0000 8568,0.00014627,0.00026508,0.00140044,0.00000138,-0.00008491,-0.000175 17,-0.00001045,-0.00001063,0.00008847,-0.00001202,-0.00000523,0.000000 83,0.00000127,0.00002832,0.00000829,-0.00003832,0.00000510,0.00000298, -0.00000433,-0.00000467,-0.00000840,0.00000996,0.00000269,-0.00000820, -0.00000073,0.00000096,0.00000140,-0.00000038,-0.00000355,0.00000206,- 0.00000143,0.00000146,0.00000285,0.00000218,-0.00000255,-0.00000060,-0 .00000320,0.00000276,0.00000117,0.00000043,0.00000005,0.00000064,0.000 00084,0.00000188,-0.00000005,-0.00000054,0.00000551,0.00000220,-0.0000 0347,-0.00000092,-0.00000007,-0.00000239,-0.00000057,0.00000026,0.0000 0052,-0.00000040,0.00000005,0.00000053,-0.00271171,-0.00087543,0.00234 203,0.01940414,-0.00116041,-0.00381850,-0.00083412,-0.00058679,-0.0011 1655,0.14271131,-0.13504850,0.03649819,-0.14786012,0.13426383,-0.00007 875,0.00024364,0.00101594,-0.00011901,-0.00018566,-0.00010147,0.000010 80,0.00001637,0.00000263,0.00002717,0.00004435,0.00001336,0.00019373,- 0.00005539,-0.00016100,-0.00055563,0.00050742,0.00009721,-0.00005446,- 0.00001162,0.00001623,-0.00133150,0.00557645,0.00303151,0.00992475,-0. 01024808,0.00031365,0.00013476,-0.00026048,0.00015371,-0.00001472,0.00 003912,0.00004246,0.00040466,-0.00011992,0.00152417,-0.00006344,0.0004 2267,-0.00004311,-0.00016340,-0.00024614,-0.00006000,0.00000808,-0.000 00787,-0.00001202,-0.00004021,0.00004158,0.00010096,0.00002374,-0.0000 1296,0.00003764,0.00000175,0.00000966,0.00000045,0.00000960,0.00000731 ,-0.00000051,0.00000037,-0.00000524,-0.00000596,-0.00000463,-0.0000044 4,0.00000896,-0.00000517,-0.00000107,0.00000108,0.00000315,0.00000149, 0.00000055,-0.00000215,-0.00000222,-0.00000235,-0.00000012,-0.00000268 ,-0.00000139,-0.00000614,0.00000139,0.00000318,-0.00000033,-0.00000148 ,0.00000602,0.00000016,-0.00000267,0.00000200,-0.00000283,-0.00000010, -0.00000080,0.00000004,-0.00000362,-0.00000204,0.00331027,0.00298092,0 .00009323,-0.01118047,-0.00008254,0.00140497,-0.00006258,-0.00125817,- 0.00200786,-0.03155577,0.03887087,-0.03796276,0.03144963,-0.03737368,0 .03561184,-0.00082493,0.00008177,-0.00090116,0.00016384,-0.00010949,0. 00066935,-0.00003716,0.00003937,-0.00014830,-0.00002468,0.00005294,0.0 0007078,-0.00003472,0.00000889,-0.00000323,-0.00025155,-0.00006806,0.0 0010734,-0.00004358,-0.00000696,0.00005251,-0.00338019,0.00924706,-0.0 0266646,-0.10380085,0.00225938,0.00819427,-0.00027137,0.00005314,-0.00 011564,-0.00011122,-0.00007486,-0.00011420,0.00212185,-0.00068690,0.00 040035,0.00017433,0.00021725,0.00004508,-0.00005320,-0.00020556,-0.000 02269,0.00000925,-0.00001277,-0.00001390,-0.00002643,0.00002319,0.0000 8063,0.00000620,-0.00000903,0.00001171,0.00014210,0.00012608,-0.000130 58,-0.00017430,-0.00024603,0.00000485,0.00005392,-0.00002519,-0.000027 50,-0.00011211,0.00001945,-0.00004710,0.00024691,0.00011361,0.00010379 ,-0.00002474,-0.00007844,0.00002594,-0.00001012,0.00000317,-0.00000082 ,0.00003565,-0.00002370,0.00000302,-0.00000696,0.00000661,-0.00000027, 0.00002193,-0.00003021,0.00003405,0.00000195,0.00000666,0.00000780,-0. 00000579,0.00000221,-0.00000021,-0.00000691,-0.00002887,-0.00001447,0. 01414784,0.01058038,-0.01006449,-0.00865843,-0.00108119,0.00247972,0.0 0093752,-0.00101216,0.00072912,0.00318504,-0.02628845,0.01365371,-0.00 014372,0.00068230,-0.00058394,0.52386654,-0.00092082,0.00082701,-0.001 48664,0.00045877,-0.00017650,0.00050621,-0.00008105,-0.00027429,0.0001 8536,-0.00019801,-0.00008408,-0.00010677,-0.00075206,0.00019604,0.0002 6898,-0.00052066,0.00068489,0.00011056,-0.00016083,0.00019203,0.000306 42,0.00151904,0.00774528,-0.00031116,-0.00518797,-0.12887205,0.0405648 7,-0.00052984,0.00019673,-0.00051681,-0.00033875,-0.00012967,-0.000337 04,0.00213886,-0.00199715,0.00181418,0.00074271,-0.00123735,-0.0005609 0,-0.00012897,-0.00028568,-0.00006439,-0.00001398,0.00003747,-0.000000 71,-0.00007720,0.00037482,0.00020394,0.00000304,0.00002681,0.00000997, 0.00036381,0.00027828,-0.00056942,-0.00010653,-0.00055385,0.00009248,0 .00004199,-0.00003338,0.00000663,-0.00016999,-0.00001319,-0.00015747,0 .00032470,0.00012265,0.00006619,-0.00004007,-0.00014352,0.00010510,-0. 00004547,0.00000951,0.00003979,0.00006613,-0.00001323,0.00000604,0.000 03030,-0.00000065,-0.00001990,-0.00002642,-0.00008387,0.00008903,0.000 00258,0.00001145,0.00005543,0.00000097,0.00001084,-0.00001503,-0.00000 307,-0.00003234,-0.00002422,0.01056258,-0.02216562,0.00552066,0.002205 40,0.00485663,-0.00257351,-0.00016526,0.00123964,0.00044934,-0.0152946 0,-0.00904632,0.00576972,0.00148236,0.00010552,-0.00084535,-0.00057269 ,0.45523692,0.00099215,-0.00155764,0.00033826,0.00068056,-0.00016362,- 0.00022268,0.00007798,0.00002550,-0.00029226,0.00028402,-0.00005347,0. 00001631,0.00033049,0.00000266,0.00000145,0.00024048,-0.00016548,-0.00 006723,0.00012604,-0.00010313,-0.00022185,0.00033470,-0.00327684,0.008 64883,0.01155729,0.04258205,-0.08439609,0.00062020,-0.00036487,0.00042 760,0.00030785,0.00007976,0.00030043,-0.00147626,0.00233078,0.00054051 ,-0.00021887,0.00058839,0.00023851,0.00006784,0.00018609,0.00002056,0. 00000656,-0.00001674,0.00000961,0.00003830,-0.00021951,-0.00012539,-0. 00000272,-0.00001619,-0.00001000,-0.00008275,-0.00008174,0.00021711,0. 00007828,-0.00013485,-0.00008402,0.00000983,0.00000003,-0.00005770,-0. 00005670,-0.00005041,0.00003413,0.00003717,-0.00003514,-0.00000223,0.0 0000799,0.00001274,-0.00004655,0.00002492,-0.00000399,-0.00002683,-0.0 0000654,-0.00000663,0.00000046,-0.00001954,0.00000223,0.00001142,0.000 04692,0.00003266,-0.00003444,-0.00000176,-0.00000325,-0.00003421,-0.00 001047,-0.00000365,0.00001192,-0.00000753,0.00000027,0.00000471,-0.010 11370,0.00619353,-0.01217783,0.00137856,-0.00242694,0.00258548,0.00026 673,0.00053416,0.00133756,0.00782073,0.00883051,-0.01211555,-0.0010583 7,-0.00071907,0.00000817,-0.01385848,0.02246316,0.48087690,-0.00063972 ,0.00180753,-0.00140456,0.00046742,0.00017139,0.00139873,-0.00011262,0 .00006287,0.00019673,0.00013126,0.00002351,-0.00001829,-0.00009085,0.0 0001291,-0.00001740,-0.00011625,-0.00000686,0.00002382,-0.00000417,-0. 00009181,0.00000035,-0.00011954,0.00114181,-0.00073129,-0.00300299,-0. 00458969,0.00333591,-0.00009462,0.00000278,-0.00005032,-0.00004004,-0. 00004529,-0.00001978,0.00043133,-0.00027543,0.00011436,0.00012706,0.00 021153,0.00000673,-0.00001429,-0.00004601,-0.00000893,0.00000442,-0.00 000905,-0.00000207,0.00000989,-0.00003566,-0.00000665,0.00000009,-0.00 001352,0.00000907,-0.00002168,-0.00009821,0.00026147,-0.00022137,0.000 35384,-0.00016271,0.00001187,0.00003647,0.00003624,0.00015375,0.000072 20,0.00005386,-0.00006042,0.00000880,-0.00009862,0.00001987,0.00002839 ,-0.00000455,0.00000230,-0.00000305,-0.00000283,-0.00001452,-0.0000015 5,-0.00000458,-0.00000776,-0.00000174,0.00000220,-0.00002478,0.0000617 3,-0.00001899,-0.00000328,-0.00000358,-0.00000609,0.00000607,0.0000029 3,0.00000079,0.00001768,0.00001622,0.00001311,0.00220489,-0.00040717,0 .00005278,0.00000192,0.00067181,-0.00023778,-0.00008872,0.00014394,-0. 00007530,-0.00036364,0.00093495,0.00000994,0.00007395,-0.00003733,-0.0 0011527,-0.17451256,-0.00779256,0.04329870,0.50172661,0.00042886,-0.00 081437,-0.00035457,0.00002522,-0.00043443,0.00269136,0.00061999,-0.000 03020,-0.00017030,0.00000024,0.00008915,0.00006252,0.00017154,-0.00010 473,-0.00002598,0.00009105,-0.00021258,-0.00011448,0.00005197,-0.00002 664,-0.00011208,-0.00046615,0.00015132,0.00005834,-0.03391849,-0.00902 177,0.01655599,0.00009517,-0.00006862,0.00011973,0.00003725,0.00000825 ,0.00008713,-0.00016949,0.00048105,-0.00021087,-0.00007015,0.00057086, 0.00048933,-0.00001516,0.00008177,-0.00001411,0.00000542,-0.00001613,- 0.00000833,0.00002760,-0.00015734,-0.00005075,0.00000599,-0.00000944,0 .00000525,-0.00028932,-0.00015851,0.00034051,-0.00016792,0.00097263,0. 00002544,-0.00005439,-0.00001587,0.00009430,0.00028678,0.00001628,0.00 023572,-0.00029253,-0.00028593,-0.00012995,0.00002722,0.00013480,-0.00 005829,0.00001885,-0.00000565,-0.00000791,-0.00006826,0.00004425,-0.00 000766,-0.00000679,-0.00000433,0.00000675,-0.00001230,0.00004460,-0.00 006366,-0.00000093,-0.00001266,-0.00001952,-0.00000262,-0.00001252,0.0 0000245,0.00000454,0.00004730,0.00002177,-0.00218277,-0.00059293,0.001 57183,-0.00200522,-0.00086283,0.00105013,0.00014663,-0.00055245,0.0000 9592,0.00325738,-0.00392176,0.00263208,-0.00009605,0.00004394,-0.00009 918,-0.00043118,-0.07230214,0.00012496,-0.01373448,0.56875516,-0.00083 048,0.00130343,-0.00100620,-0.00009363,0.00033940,-0.00029662,0.000329 33,0.00004262,0.00051681,0.00000523,0.00012041,0.00004935,0.00003049,- 0.00004453,-0.00000115,-0.00003813,0.00009768,-0.00003881,-0.00000169, 0.00000546,0.00001008,0.00029200,-0.00057267,-0.00000782,0.02108773,0. 00633540,-0.01144187,-0.00003057,0.00000377,-0.00002764,-0.00001773,-0 .00001298,-0.00001254,-0.00003906,-0.00009634,0.00007758,0.00018583,0. 00004536,0.00011322,0.00000873,0.00001650,-0.00002850,0.00000306,0.000 00633,0.00000088,-0.00000619,-0.00002844,-0.00000566,-0.00000193,-0.00 000071,0.00000304,-0.00020610,-0.00008158,0.00019614,-0.00000606,0.000 67385,0.00027674,-0.00014920,0.00007356,0.00007193,0.00019415,0.000197 71,0.00012206,-0.00041444,-0.00011713,-0.00014396,0.00003031,0.0001093 1,-0.00002302,0.00000765,-0.00000340,0.00000196,-0.00005620,0.00002914 ,-0.00001272,-0.00000635,-0.00000455,-0.00000255,-0.00002615,0.0000248 1,-0.00003755,-0.00000154,-0.00000889,-0.00000277,-0.00000169,-0.00000 727,-0.00000165,0.00000688,0.00003457,0.00001510,0.00086735,0.00075086 ,-0.00085437,0.00117230,0.00040621,-0.00018209,-0.00003370,0.00029356, 0.00002147,-0.00162699,0.00206661,-0.00124413,0.00003026,-0.00003562,- 0.00022142,0.04123454,0.00318525,-0.09067298,0.04770816,0.01109804,0.5 5142500,0.00023625,-0.00015603,0.00067738,-0.00009193,0.00012724,-0.00 097685,-0.00005595,-0.00006970,0.00003899,-0.00002308,0.00000738,-0.00 001055,-0.00004786,0.00002247,-0.00000743,0.00007548,0.00010606,-0.000 00905,-0.00000442,0.00002599,0.00003086,0.00029182,-0.00040136,0.00022 017,-0.00736466,-0.00076291,0.00317186,0.00004348,0.00001216,-0.000016 14,0.00001642,0.00002254,-0.00000103,-0.00027160,0.00009676,-0.0000162 0,-0.00003651,-0.00026942,-0.00022466,0.00003254,0.00004636,0.00000665 ,-0.00000286,0.00001471,0.00000707,-0.00000504,0.00004465,-0.00000307, -0.00000478,0.00000802,-0.00000582,-0.00000906,-0.00001190,-0.00000738 ,0.00000737,0.00004068,0.00001443,-0.00002350,0.00002937,0.00002669,0. 00004779,0.00003365,0.00000277,-0.00006504,-0.00002172,-0.00002961,0.0 0000498,0.00001363,0.00000333,-0.00000282,0.00000123,0.00000697,-0.000 00717,0.00000635,-0.00000066,0.00000552,-0.00000215,-0.00000422,-0.000 01272,0.00000222,-0.00000329,0.00000016,-0.00000044,0.00000493,0.00000 180,-0.00000043,-0.00000111,0.00000318,0.00000720,0.00000233,-0.001182 08,0.00115569,-0.00094358,-0.00062786,-0.00034780,0.00034960,0.0001107 4,-0.00021294,0.00001643,0.00137444,-0.00122078,0.00077978,-0.00000489 ,0.00004626,-0.00000202,-0.00070032,-0.02500260,0.01565525,-0.04384310 ,0.00185291,-0.00078779,0.05115592,0.00006268,-0.00027017,0.00005598,- 0.00001128,-0.00002422,-0.00005955,0.00002187,0.00004279,0.00002141,0. 00007392,-0.00000377,0.00003663,0.00010192,-0.00003572,-0.00003786,0.0 0001101,-0.00013006,0.00000804,0.00001599,-0.00002667,-0.00005626,-0.0 0011824,-0.00014915,0.00028252,-0.00059922,0.00039423,0.00020665,0.000 04691,-0.00004172,0.00008416,0.00003689,0.00000267,0.00003830,-0.00008 610,0.00024767,-0.00015196,-0.00008144,0.00027383,0.00017504,-0.000005 85,-0.00001047,0.00000987,0.00000227,-0.00001375,-0.00000328,0.0000085 5,-0.00005626,-0.00001408,0.00000232,-0.00000736,0.00000120,0.00006982 ,0.00005457,-0.00001862,-0.00013098,-0.00016873,-0.00006290,0.00007115 ,-0.00004311,-0.00004585,-0.00008919,-0.00002659,-0.00000228,0.0002041 9,0.00004587,0.00007623,-0.00001573,-0.00005062,0.00000195,0.00000341, -0.00000016,-0.00001168,0.00002322,-0.00001485,0.00000273,-0.00000806, 0.00000424,0.00000619,0.00002280,-0.00000328,0.00001061,0.00000139,0.0 0000268,-0.00000937,-0.00000335,0.00000091,0.00000338,-0.00000565,-0.0 0001563,-0.00000606,-0.00050910,0.00016382,0.00004422,-0.00029465,-0.0 0028225,0.00023555,-0.00002140,-0.00006988,-0.00008096,0.00085569,0.00 019273,0.00014035,-0.00007264,0.00001491,0.00001696,0.00209645,-0.0048 8778,0.00059159,-0.00299810,-0.22531605,0.12203658,0.00145834,0.243851 29,-0.00001866,0.00025201,0.00015559,-0.00015912,0.00001707,-0.0007482 5,-0.00007290,-0.00003776,0.00000562,-0.00005990,-0.00000819,-0.000027 52,-0.00006728,0.00002701,0.00000682,-0.00000484,0.00007824,0.00001105 ,-0.00001799,0.00004855,0.00004911,0.00011157,0.00038988,-0.00014489,0 .00318546,-0.00004794,-0.00091837,-0.00004395,0.00003128,-0.00005886,- 0.00002472,0.00000401,-0.00003936,0.00012382,-0.00022304,0.00011643,-0 .00004211,-0.00029249,-0.00013013,-0.00000315,-0.00001261,0.00000832,- 0.00000236,0.00000794,0.00000214,-0.00001237,0.00007108,0.00002487,-0. 00000228,0.00000861,-0.00000342,0.00008352,0.00005816,-0.00010693,-0.0 0007745,-0.00010371,-0.00006345,0.00004857,-0.00002478,-0.00000139,-0. 00004168,-0.00000487,-0.00002640,0.00011897,0.00003471,0.00004302,-0.0 0001055,-0.00003801,0.00002103,-0.00000850,0.00000241,0.00000661,0.000 01721,-0.00000453,0.00000248,0.00000621,0.00000014,-0.00000351,-0.0000 0520,-0.00001273,0.00001733,0.00000168,0.00000287,0.00000870,0.0000014 8,0.00000115,-0.00000146,-0.00000054,-0.00000723,-0.00000498,0.0005025 7,-0.00071325,0.00033448,0.00034379,0.00032247,-0.00027409,-0.00004450 ,0.00006299,-0.00007600,-0.00098554,0.00054633,0.00006981,0.00005580,- 0.00001780,0.00000474,-0.00233426,0.01190406,-0.00914718,0.00235809,0. 12160646,-0.12659040,-0.00284337,-0.13455736,0.13591095,-0.00010494,-0 .00007904,-0.00019577,-0.00006285,-0.00017178,0.00018404,0.00025269,-0 .00002338,-0.00004739,-0.00005818,-0.00000366,0.00000819,0.00009038,-0 .00002625,0.00005910,-0.00001727,-0.00003965,0.00002345,-0.00000681,0. 00000030,0.00000447,-0.00001058,-0.00011876,0.00006326,0.00168842,0.00 079442,-0.00146151,0.00000315,-0.00000526,0.00001263,0.00000015,0.0000 0661,0.00000161,0.00003279,-0.00000331,-0.00000510,0.00001981,-0.00004 698,0.00014706,-0.00001694,-0.00001975,0.00001096,-0.00000341,-0.00000 129,-0.00000117,-0.00000864,0.00002868,0.00002382,0.00000212,0.0000057 3,-0.00000388,-0.00004316,0.00020399,-0.00011047,-0.00034267,0.0007040 0,0.00034721,0.00001975,-0.00005957,0.00000501,-0.00043670,0.00023549, -0.00006655,-0.00003806,0.00083540,0.00033804,-0.00002884,-0.00004876, 0.00002075,-0.00000279,0.00000455,-0.00000042,0.00002572,-0.00001832,- 0.00000095,-0.00000334,0.00000409,-0.00000264,0.00003658,-0.00005658,0 .00004087,0.00000236,0.00000907,0.00000721,-0.00000681,0.00000409,0.00 000255,-0.00001211,-0.00003342,-0.00001968,0.00024660,-0.00051094,0.00 019739,0.00014428,0.00006805,-0.00009242,0.00000311,0.00003774,0.00002 452,-0.00028134,-0.00002856,-0.00022284,0.00004692,0.00004896,0.000019 83,-0.00599719,0.02560356,0.01714679,-0.05475678,0.03705991,0.02789007 ,-0.00127457,-0.00113574,-0.00065024,0.06031110,0.00020722,0.00017241, 0.00004206,-0.00010504,-0.00014965,-0.00008818,0.00000834,-0.00001123, -0.00004748,-0.00002141,0.00002552,0.00000083,-0.00000323,0.00001103,- 0.00006254,-0.00001572,-0.00008770,0.00000268,0.00000745,-0.00000936,- 0.00003500,-0.00006583,0.00022321,-0.00005483,0.00044263,0.00088683,-0 .00057078,-0.00000683,-0.00000799,0.00000624,0.00000143,-0.00000199,-0 .00000436,0.00006645,-0.00000919,-0.00000120,-0.00021179,0.00010715,-0 .00016602,-0.00000736,0.00001511,0.00003083,0.00000329,-0.00000635,-0. 00000168,0.00002990,0.00001223,-0.00001951,0.00000101,-0.00000239,0.00 000095,0.00022275,-0.00009885,-0.00010775,0.00047516,-0.00158678,-0.00 038215,-0.00002656,0.00004546,-0.00006878,-0.00015117,0.00000496,0.000 05891,0.00170849,-0.00210215,-0.00112753,0.00001179,-0.00003262,-0.000 00291,-0.00000211,-0.00000264,0.00000029,0.00001430,-0.00000381,0.0000 0842,0.00000458,0.00000160,0.00000434,0.00000264,0.00001377,-0.0000083 7,-0.00000452,-0.00000065,-0.00000210,-0.00000481,-0.00000193,-0.00000 242,-0.00000243,0.00000273,0.00000407,0.00005815,-0.00046708,0.0010123 4,-0.00007244,0.00009767,-0.00004761,-0.00003573,0.00000303,-0.0000536 8,-0.00022374,0.00000136,0.00007300,-0.00000358,0.00001300,0.00000419, -0.00198826,0.00078656,0.00322008,0.03837847,-0.20906200,-0.12545073,0 .00436163,-0.01730620,-0.01635372,-0.04429670,0.22829068,-0.00041837,0 .00045676,-0.00117642,-0.00021658,-0.00020092,0.00009366,0.00017639,0. 00000118,-0.00011510,-0.00002778,0.00001490,0.00000603,0.00010943,-0.0 0005403,0.00000783,-0.00000589,-0.00010395,0.00001268,0.00001039,0.000 05696,-0.00004435,-0.00014693,0.00016315,0.00003252,-0.00074176,-0.000 78977,0.00054615,0.00001069,-0.00002372,0.00005444,0.00001484,0.000009 96,0.00001314,0.00004578,0.00007596,-0.00009212,-0.00009837,0.00021525 ,0.00022331,-0.00001479,-0.00002157,0.00000512,0.00000155,-0.00001182, -0.00000513,0.00000068,-0.00003204,-0.00000040,0.00000256,-0.00000167, 0.00000009,0.00014030,-0.00003109,-0.00013069,0.00029218,-0.00097745,- 0.00023726,0.00007234,-0.00004109,-0.00011016,-0.00036328,0.00004936,0 .00004745,0.00095226,-0.00126735,0.00004860,-0.00000337,-0.00004008,-0 .00000104,-0.00000046,-0.00000037,-0.00000573,0.00002187,-0.00001392,0 .00000901,-0.00000103,0.00000271,0.00000476,0.00001805,-0.00000761,0.0 0000761,0.00000133,0.00000061,-0.00000410,-0.00000440,0.00000376,0.000 00378,-0.00000773,-0.00001326,-0.00000494,0.00024993,-0.00019693,-0.00 017908,-0.00015178,-0.00006388,0.00003357,-0.00003921,-0.00001788,-0.0 0003232,0.00006746,0.00008196,0.00020328,-0.00005012,-0.00002601,0.000 01191,0.00132970,-0.01136139,-0.01030722,0.02872077,-0.12436041,-0.136 79640,-0.00417930,0.01540453,0.01122903,-0.03490596,0.13790930,0.14783 283,0.00039570,-0.00076642,0.00083661,-0.00040558,-0.00022114,-0.00187 444,-0.00042924,-0.00005861,-0.00032744,-0.00003785,0.00012970,-0.0000 4497,-0.00009730,-0.00007830,0.00007013,0.00002763,0.00005826,0.000007 50,-0.00001718,0.00000366,0.00002697,0.00025256,-0.00021039,0.00006806 ,0.00131464,0.00060649,-0.00049288,0.00000061,0.00002024,-0.00002568,0 .00000278,0.00000991,-0.00001862,-0.00007318,-0.00003116,0.00000912,-0 .00001010,-0.00019599,-0.00014878,0.00001703,0.00000840,0.00000604,0.0 0000058,0.00000674,0.00000372,-0.00000594,0.00003239,-0.00000333,-0.00 000364,0.00000245,-0.00000239,-0.00002375,-0.00001002,-0.00005978,0.00 008623,-0.00004347,0.00002406,-0.00000397,-0.00000459,0.00000007,-0.00 002422,-0.00013349,-0.00008132,-0.00000132,-0.00005811,-0.00001451,-0. 00000131,0.00001313,0.00000167,-0.00000119,0.00000044,0.00000330,-0.00 000286,0.00000723,0.00000178,0.00000621,-0.00000140,-0.00000103,-0.000 00324,-0.00001573,0.00000262,0.00000097,-0.00000066,0.00000333,0.00000 048,-0.00000183,-0.00000113,-0.00000201,-0.00000008,-0.00000243,-0.000 17899,-0.00018212,-0.00001735,0.00010515,0.00010055,-0.00008157,0.0000 2814,-0.00000647,-0.00002125,-0.00010241,0.00010389,0.00011162,0.00005 929,0.00003344,-0.00009165,-0.02011823,-0.00085755,-0.02262341,-0.1825 4295,-0.01400285,-0.13198942,0.00102792,-0.00054545,0.00265648,0.00529 479,0.00116753,0.00654375,0.20045332,0.00051907,-0.00232956,0.00160147 ,0.00012068,-0.00017014,0.00057804,-0.00040020,-0.00016529,0.00002916, 0.00002087,0.00001640,0.00005555,-0.00005312,-0.00002721,-0.00002016,0 .00003292,0.00017640,-0.00001731,-0.00001971,0.00006383,0.00006891,0.0 0016682,0.00010206,-0.00007866,0.00040199,0.00034552,-0.00038171,-0.00 001745,0.00002706,-0.00006901,-0.00002376,0.00000444,-0.00002598,-0.00 004339,-0.00015268,0.00014105,0.00002698,-0.00047188,-0.00032123,0.000 00970,0.00002882,0.00000911,-0.00000573,0.00001965,0.00000800,-0.00000 935,0.00009939,0.00001828,-0.00000311,0.00001438,-0.00000659,0.0001250 6,0.00005554,-0.00005595,-0.00021983,-0.00005192,-0.00003149,0.0000159 9,0.00002122,0.00002567,0.00004738,0.00006472,0.00000580,0.00008244,0. 00005644,0.00000361,-0.00000392,-0.00004242,0.00002595,-0.00001156,0.0 0000220,0.00000905,0.00001533,-0.00000551,-0.00000071,0.00000623,-0.00 000317,-0.00000671,-0.00001918,0.00000824,0.00001399,0.00000011,0.0000 0289,0.00001087,0.00000415,0.00000400,-0.00000284,0.00000678,0.0000013 3,0.00000022,-0.00071842,-0.00026972,-0.00020664,0.00006578,0.00006921 ,-0.00006522,0.00003026,0.00000611,-0.00000103,0.00004612,0.00000787,0 .00004038,0.00003172,0.00000873,-0.00002509,-0.00216069,-0.00280349,-0 .00208731,-0.01565911,-0.04498897,-0.01639137,0.01954312,0.00257322,0. 01772725,-0.01853932,-0.00166303,-0.01618784,0.01637351,0.04796429,-0. 00017144,0.00013088,0.00097609,-0.00066789,0.00070663,-0.00404806,-0.0 0044362,0.00006056,-0.00008693,0.00019058,0.00001833,0.00002159,-0.000 16925,0.00004784,0.00001038,-0.00001986,0.00002424,0.00003547,-0.00001 487,-0.00012088,0.00000913,0.00016252,-0.00014336,-0.00000446,-0.00149 898,-0.00059878,0.00060141,-0.00000150,0.00001714,-0.00000651,0.000013 77,-0.00002691,-0.00000461,-0.00003552,0.00000596,-0.00004067,0.000091 19,0.00001118,-0.00030693,0.00002161,-0.00003326,-0.00000188,0.0000021 4,-0.00000235,0.00000198,0.00000921,-0.00001940,-0.00002240,-0.0000032 4,-0.00001473,0.00000447,0.00004220,-0.00000045,0.00006019,-0.00016181 ,-0.00007950,-0.00007978,0.00002045,0.00000827,-0.00000638,0.00001375, 0.00001408,0.00002907,0.00009846,0.00000860,-0.00000696,-0.00000341,-0 .00001801,-0.00000151,0.00000219,-0.00000083,-0.00000511,0.00000861,-0 .00000460,0.00000057,-0.00000273,-0.00000077,0.00000235,0.00000059,0.0 0001899,-0.00000368,-0.00000177,-0.00000075,-0.00000538,0.00000207,0.0 0000108,-0.00000011,0.00000356,-0.00000103,0.00000184,0.00017157,0.000 74017,-0.00033803,-0.00005858,0.00001597,0.00002088,0.00001477,-0.0000 1560,0.00001276,0.00000965,-0.00008124,-0.00006460,-0.00002449,-0.0000 3478,0.00005828,0.01155388,0.00058127,0.01072383,-0.13532350,-0.015361 14,-0.17622019,-0.01073547,-0.00324061,-0.01068609,-0.01188548,0.00146 146,-0.01104796,0.14688300,0.01575270,0.19183879,0.00011840,-0.0001394 1,0.00026401,0.00065466,-0.00023576,0.00004259,0.00002712,0.00000776,0 .00003806,0.00001834,-0.00002170,0.00000299,0.00001572,0.00000672,-0.0 0004203,0.00001001,-0.00000705,-0.00001731,0.00000013,-0.00003703,-0.0 0000741,-0.00083322,-0.00086375,0.00042949,0.00165633,-0.00178418,-0.0 0136279,0.00003133,-0.00000477,0.00000725,0.00000736,-0.00001588,0.000 01751,-0.00014500,0.00011339,0.00000979,-0.00001150,0.00007424,-0.0000 3029,0.00000994,0.00001113,-0.00000418,0.00000359,-0.00000215,-0.00000 027,0.00000626,-0.00003372,-0.00001910,-0.00000055,-0.00000507,0.00000 339,-0.00011365,-0.00008626,0.00011979,0.00008836,0.00023956,0.0000025 7,-0.00003763,0.00001867,0.00002306,0.00009193,0.00000635,0.00004441,- 0.00019270,-0.00006392,-0.00005808,0.00001885,0.00006237,-0.00001989,0 .00000590,-0.00000318,-0.00000154,-0.00002796,0.00001332,-0.00000277,- 0.00000124,-0.00000273,0.00000168,-0.00001223,0.00001858,-0.00002183,- 0.00000108,-0.00000461,-0.00000511,0.00000146,-0.00000126,0.00000035,0 .00000520,0.00001708,0.00000854,-0.00094748,0.00127001,-0.00062501,0.0 0050192,-0.00044032,0.00026716,0.00002707,0.00003218,0.00014560,0.0008 3650,-0.00021547,-0.00002766,-0.00016189,-0.00006607,-0.00015639,-0.07 646796,0.01525886,0.01288666,-0.01036729,0.02548255,0.02331017,0.00085 412,0.00059654,-0.00063293,-0.00576161,0.00026833,0.00342926,0.0014055 4,0.00046966,-0.00004940,0.56924860,0.00019115,-0.00015360,0.00002917, 0.00133442,-0.00063556,0.00055316,0.00017515,0.00003384,-0.00019637,-0 .00006178,0.00005685,-0.00004047,0.00008521,-0.00000850,-0.00001837,0. 00008413,-0.00003805,-0.00005469,0.00002918,-0.00003687,-0.00004960,0. 00021675,-0.00155334,0.00249307,0.00676657,-0.04488205,-0.00761239,0.0 0020769,-0.00011983,0.00013956,0.00008077,0.00001589,0.00008045,-0.000 47172,0.00072168,0.00015999,-0.00007604,0.00010840,0.00004542,0.000014 12,0.00006219,0.00001068,0.00000262,-0.00000413,0.00000158,0.00001847, -0.00005276,-0.00003942,-0.00000114,-0.00000486,-0.00000252,-0.0000752 6,-0.00005832,0.00009814,0.00004269,0.00012014,-0.00000070,-0.00001625 ,0.00000777,0.00000323,0.00003864,-0.00000533,0.00002220,-0.00007329,- 0.00004199,-0.00002221,0.00000961,0.00003387,-0.00001976,0.00000778,-0 .00000194,-0.00000525,-0.00001557,0.00000671,-0.00000129,-0.00000415,- 0.00000070,0.00000293,0.00000404,0.00001278,-0.00001689,-0.00000030,-0 .00000266,-0.00000874,-0.00000110,-0.00000298,0.00000216,-0.00000003,0 .00000843,0.00000472,-0.00418143,0.00012014,-0.00289730,0.00089110,-0. 00021773,-0.00016329,-0.00003344,0.00007989,0.00007177,0.00100185,-0.0 0051484,-0.00175240,0.00013745,-0.00027802,0.00028038,0.01230637,-0.13 120350,-0.05438960,0.00535563,0.00064356,-0.00437167,-0.00063965,0.000 05419,0.00054964,-0.00160321,0.00085646,0.00139313,-0.00082883,0.00006 970,0.00053814,0.01197709,0.50348821,-0.00031910,0.00015776,0.00002334 ,0.00069829,0.00014408,0.00009913,-0.00025446,-0.00005785,0.00032109,0 .00021100,-0.00018450,-0.00001933,-0.00012024,0.00007931,0.00002360,-0 .00014500,0.00009367,0.00005688,-0.00004651,-0.00000364,0.00007973,0.0 0048035,0.00254371,-0.00281893,-0.00520139,0.01907694,0.01014948,-0.00 024538,0.00009423,-0.00016335,-0.00010695,-0.00006351,-0.00010758,0.00 087294,-0.00087039,0.00006094,0.00018848,-0.00019554,-0.00019216,-0.00 002451,-0.00008857,-0.00001485,-0.00000132,0.00000399,-0.00000217,-0.0 0001227,0.00006538,0.00004041,-0.00000086,-0.00000074,0.00000641,0.000 05506,0.00004502,-0.00007839,-0.00004067,-0.00005645,0.00001787,0.0000 0479,-0.00000400,0.00000317,-0.00001354,0.00000013,-0.00001405,0.00004 168,0.00001641,0.00000832,-0.00000300,-0.00001968,0.00001703,-0.000008 41,0.00000066,0.00000542,0.00000907,-0.00000294,0.00000002,0.00000259, 0.00000043,-0.00000162,-0.00001051,-0.00001291,0.00001546,0.00000071,0 .00000149,0.00000974,0.00000188,0.00000143,-0.00000351,0.00000111,-0.0 0000495,-0.00000325,0.00391483,0.00004168,0.00194164,-0.00079399,0.001 24358,-0.00053508,-0.00007071,0.00000171,-0.00021136,-0.00216876,0.000 36696,0.00137951,0.00004666,0.00001232,-0.00002882,0.01229650,-0.05913 353,-0.11987871,0.00717935,-0.01208878,-0.01267553,-0.00042488,-0.0005 9960,0.00018287,0.00191210,0.00030965,-0.00061196,-0.00152373,0.000416 29,0.00115390,0.01350035,-0.05098879,0.53756701,-0.00000697,0.00000976 ,0.00004875,-0.00046805,0.00019384,-0.00015349,-0.00005490,-0.00000299 ,0.00002969,-0.00000361,-0.00000752,0.00001181,-0.00000984,-0.00000777 ,-0.00000011,0.00000950,0.00000248,0.00000210,0.00000301,0.00001308,0. 00000394,0.00056736,-0.00005044,-0.00019320,0.00039238,0.00143743,0.00 106888,0.00002315,-0.00001710,0.00001166,0.00000190,0.00001290,0.00000 677,0.00000895,0.00005016,0.00000904,-0.00001560,-0.00004186,0.0000017 7,0.00000066,0.00000908,0.00000164,-0.00000096,0.00000183,0.00000060,- 0.00000002,0.00000956,0.00000234,-0.00000003,0.00000240,-0.00000137,0. 00000867,0.00000668,-0.00001372,-0.00000808,-0.00001098,0.00000193,0.0 0000134,0.00000046,0.00000207,-0.00000112,0.00000179,-0.00000444,0.000 00877,0.00000345,0.00000175,-0.00000114,-0.00000338,0.00000276,-0.0000 0098,0.00000064,0.00000126,0.00000148,-0.00000033,0.00000030,0.0000011 3,-0.00000003,-0.00000078,-0.00000084,-0.00000190,0.00000187,0.0000002 2,0.00000056,0.00000131,0.00000024,0.00000018,-0.00000021,-0.00000003, -0.00000068,-0.00000049,0.00019934,-0.00036281,0.00010118,-0.00020770, 0.00043035,-0.00047729,-0.00001508,-0.00001379,-0.00003374,-0.00029143 ,-0.00037338,0.00015444,0.00020473,0.00009509,0.00016053,-0.00192338,0 .00438329,-0.00300640,0.00006549,0.00030550,-0.00014225,-0.00015122,0. 00027240,0.00041319,0.00001522,-0.00014790,-0.00015300,-0.00002105,-0. 00002123,-0.00013196,-0.04594117,-0.01657430,0.00976585,0.04624203,0.0 0014852,-0.00010160,0.00005344,-0.00003476,0.00007622,-0.00005994,0.00 000343,0.00003020,0.00000411,0.00006913,-0.00000533,0.00000724,0.00007 996,-0.00002363,-0.00001425,0.00008362,-0.00009912,-0.00002771,0.00003 109,-0.00003255,-0.00005860,-0.00011220,-0.00141761,0.00127583,0.00205 094,-0.00673036,-0.00267579,0.00015555,-0.00007117,0.00012601,0.000072 43,0.00002449,0.00007503,-0.00048621,0.00059359,-0.00011638,-0.0000973 8,0.00017293,0.00009505,0.00001669,0.00004834,0.00001130,0.00000172,-0 .00000642,0.00000054,0.00001387,-0.00005853,-0.00003540,0.00000011,-0. 00000437,-0.00000246,-0.00003584,-0.00002855,0.00006602,0.00001815,0.0 0001735,-0.00001178,0.00000105,-0.00000067,-0.00001219,-0.00000213,-0. 00000395,0.00001350,-0.00001450,-0.00000468,0.00000257,0.00000187,0.00 000933,-0.00001369,0.00000702,-0.00000112,-0.00000739,-0.00000400,-0.0 0000135,-0.00000006,-0.00000511,0.00000083,0.00000358,0.00000968,0.000 00870,-0.00000981,-0.00000037,-0.00000075,-0.00000918,-0.00000136,-0.0 0000074,0.00000285,-0.00000121,0.00000051,0.00000172,-0.00249267,0.000 68350,-0.00129793,0.00040256,-0.00064393,0.00032143,0.00003070,-0.0000 3182,0.00005476,0.00163995,0.00059847,-0.00088067,-0.00003490,0.000068 02,0.00003043,-0.00270398,-0.01883333,0.01658055,-0.00080032,0.0008269 3,0.00130882,0.00050007,0.00018731,-0.00050019,-0.00018973,0.00038068, -0.00016026,0.00007321,-0.00004850,-0.00006072,-0.01621113,-0.23513923 ,0.11485732,0.01711261,0.25797347,0.00004936,-0.00001606,0.00001920,-0 .00054237,0.00018821,-0.00016988,-0.00004422,-0.00000344,-0.00000215,- 0.00002941,0.00000719,0.00001316,0.00000879,-0.00001375,-0.00000023,0. 00001882,0.00001465,-0.00000944,0.00000407,0.00001816,-0.00000420,-0.0 0023914,-0.00040976,0.00064209,0.00159859,-0.00447794,-0.00099997,0.00 002862,-0.00000674,0.00001152,0.00000736,0.00001625,0.00001303,-0.0001 3840,0.00007957,0.00003917,-0.00002884,-0.00000951,0.00002190,0.000002 57,0.00001254,0.00000035,-0.00000013,0.00000169,0.00000073,-0.00000231 ,0.00000222,0.00000019,0.00000028,0.00000242,-0.00000141,-0.00000529,- 0.00000642,0.00000029,0.00000584,0.00001685,0.00000176,-0.00000341,0.0 0000258,0.00000411,0.00000870,0.00000163,-0.00000038,-0.00001202,-0.00 000494,-0.00000417,0.00000073,0.00000441,-0.00000073,0.00000015,0.0000 0007,0.00000132,-0.00000207,0.00000196,-0.00000017,0.00000120,-0.00000 073,-0.00000076,-0.00000104,0.00000069,-0.00000162,-0.00000002,-0.0000 0039,0.00000037,0.,-0.00000040,-0.00000010,0.00000022,0.00000203,0.000 00050,-0.00084154,-0.00027242,-0.00045538,0.00027424,-0.00031337,0.000 17476,0.00000750,0.00000408,0.00003151,0.00032036,0.00009495,-0.000091 51,-0.00010829,-0.00001008,-0.00008675,-0.00182692,-0.01634642,0.00874 706,-0.00024022,-0.00012025,0.00054522,0.00009756,0.00002520,-0.000266 15,-0.00026026,0.00009924,0.00019381,0.00010618,0.00012256,-0.00000932 ,0.00990935,0.11819741,-0.11751635,-0.01186627,-0.12601427,0.12536399, 0.00000133,-0.00009173,0.00004660,-0.00093562,0.00053077,-0.00026678,- 0.00004450,-0.00000415,0.00005111,0.00007818,-0.00005681,0.00011202,-0 .00005389,-0.00001052,-0.00002038,-0.00001146,-0.00002029,0.00001025,- 0.00000471,-0.00003152,-0.00000322,0.00003583,-0.00001208,0.00001931,0 .00054053,-0.00005676,0.00040935,-0.00000051,-0.00000614,0.00001570,0. 00000108,-0.00001290,0.00001182,0.00001307,0.00003278,-0.00002890,0.00 001054,0.00005336,-0.00004298,0.00000088,-0.00001341,-0.00000053,0.000 00149,-0.00000365,-0.00000073,0.00000511,-0.00001516,-0.00000630,0.000 00114,-0.00000495,0.00000211,-0.00000472,0.00000201,0.00001466,0.00000 133,-0.00000607,-0.00000308,0.00000248,-0.00000175,-0.00000540,-0.0000 0897,-0.00000050,0.00000465,0.00000744,0.00000232,0.00000228,0.0000009 1,-0.00000085,-0.00000234,0.00000103,-0.00000058,-0.00000296,0.0000006 2,-0.00000247,-0.00000015,-0.00000351,0.00000068,0.00000065,0.00000399 ,0.00000075,-0.00000069,-0.00000032,0.00000014,-0.00000193,-0.00000087 ,0.00000036,0.00000041,-0.00000042,-0.00000230,-0.00000030,0.00011546, -0.00017063,0.00001062,0.00003917,0.00000720,-0.00003837,-0.00000349,0 .00000342,0.00000502,-0.00039372,-0.00010537,0.00008434,0.00009036,0.0 0006256,-0.00004984,0.00254381,0.00011891,0.00530994,0.00101116,-0.000 17104,0.00035726,0.00000527,-0.00008289,0.00000675,0.00001786,-0.00013 535,-0.00007045,0.00008673,0.00009659,-0.00020723,-0.16935087,-0.00071 255,-0.13409736,0.00217433,-0.00046125,0.00460176,0.18060796,0.0000187 6,0.00008847,-0.00001040,0.00056635,-0.00046268,0.00058056,-0.00015075 ,-0.00003380,0.00001454,-0.00002350,-0.00001365,-0.00000273,-0.0000047 5,-0.00000842,0.00000574,0.00000142,0.00004349,-0.00000054,-0.00000415 ,0.00004701,0.00001803,0.00007331,0.00006836,-0.00009461,-0.00048950,0 .00335660,0.00014781,-0.00001411,0.00000984,-0.00002377,-0.00001926,0. 00001186,-0.00000896,0.00002580,-0.00009709,0.00003804,-0.00000366,-0. 00010657,0.00001218,-0.00000095,0.00000717,-0.00000054,-0.00000244,0.0 0000605,0.00000088,-0.00000842,0.00003243,0.00001535,-0.00000088,0.000 00760,-0.00000268,0.00001475,0.00000799,-0.00003798,-0.00000281,0.0000 0184,0.00000565,-0.00000305,0.00000225,0.00000994,0.00000476,0.0000035 1,-0.00000659,-0.00000891,0.00000110,-0.00000366,-0.00000117,-0.000001 91,0.00000672,-0.00000358,0.00000092,0.00000507,0.00000078,0.00000221, 0.00000021,0.00000536,-0.00000114,-0.00000367,-0.00000799,-0.00000349, 0.00000333,0.00000011,0.00000031,0.00000501,0.00000184,0.00000083,-0.0 0000149,0.00000147,0.00000157,-0.00000006,0.00028478,-0.00035748,0.000 18049,-0.00000410,0.00005646,-0.00011396,0.00000656,-0.00001271,-0.000 00757,-0.00027117,0.00001321,0.00031975,0.00006688,0.00004271,-0.00005 484,-0.01886228,-0.00174015,-0.02018653,-0.00117227,0.00066709,0.00105 790,0.00010878,-0.00000779,0.00005344,-0.00006729,-0.00006235,0.000266 98,0.00041985,0.00015632,0.00003826,0.00122468,-0.04460562,0.00168192, 0.01915993,0.00121444,0.01910042,-0.00058403,0.04718166,0.00010535,-0. 00001423,0.00004851,-0.00084266,0.00056956,-0.00044582,0.00018360,0.00 002804,-0.00015928,-0.00016839,0.00005733,0.00005119,-0.00001384,-0.00 002833,-0.00001632,0.00001305,0.00001569,-0.00000378,-0.00000114,0.000 02125,0.00000626,0.00011386,-0.00012290,-0.00003424,0.00070677,0.00144 471,0.00107183,0.00000471,0.00000380,-0.00000371,0.00000154,0.00001796 ,-0.00000509,-0.00003508,-0.00002174,-0.00000180,-0.00002582,-0.000053 16,-0.00000289,0.00000281,0.00000775,0.00000007,-0.00000135,0.00000303 ,0.00000053,-0.00000373,0.00001181,0.00000459,-0.00000014,0.00000324,- 0.00000133,0.00000195,0.00000089,-0.00001393,0.00000028,0.00000188,0.0 0000102,-0.00000203,0.00000130,0.00000459,0.00000745,0.00000005,-0.000 00438,-0.00001094,-0.00000021,-0.00000227,-0.00000047,-0.00000046,0.00 000298,-0.00000112,0.00000038,0.00000188,0.00000011,0.00000170,0.00000 017,0.00000276,-0.00000051,-0.00000028,-0.00000529,-0.00000031,0.00000 052,-0.00000006,0.00000022,0.00000179,0.00000192,0.00000071,-0.0000007 5,0.00000121,0.00000103,0.00000049,-0.00007213,-0.00025727,0.00021369, -0.00007788,0.00007163,-0.00015266,0.00000413,-0.00001156,-0.00000214, -0.00000394,-0.00028818,0.00012441,0.00001012,-0.00002654,0.00002063,- 0.01399994,0.00209332,-0.01624090,-0.00123212,0.00077781,0.00065942,0. 00000311,-0.00005758,-0.00002907,0.00007762,0.00000842,0.00034706,0.00 070673,-0.00012482,-0.00024635,-0.13188481,-0.00106773,-0.18905915,-0. 00953731,-0.00239161,-0.01013622,0.14488587,0.00337814,0.20571339,0.00 008494,-0.00001967,0.00004560,-0.00030436,-0.00000814,-0.00008265,0.00 008238,0.00000004,-0.00010514,-0.00012456,0.00005164,-0.00000192,-0.00 001141,-0.00000682,-0.00000216,0.00003492,0.00003140,-0.00002137,0.000 00400,0.00003334,0.00000639,0.00055113,0.00005762,-0.00003693,-0.00014 632,-0.00016781,0.00018409,0.00003170,-0.00001479,0.00000601,0.0000072 0,0.00002056,0.00000101,-0.00003581,0.00006769,0.00003678,-0.00002139, -0.00010348,0.00000404,0.00000309,0.00002676,0.00000006,-0.00000206,0. 00000550,0.00000171,-0.00000265,0.00001217,0.00000146,-0.00000140,0.00 000507,-0.00000227,-0.00001461,-0.00002433,0.00000341,0.00002928,0.000 04099,0.00000103,-0.00001042,0.00000662,0.00001016,0.00002502,0.000000 12,0.00000104,-0.00004352,-0.00001613,-0.00001419,0.00000318,0.0000127 3,-0.00000139,-0.00000018,-0.00000019,0.00000318,-0.00000621,0.0000069 6,-0.00000029,0.00000422,-0.00000198,-0.00000127,-0.00000744,0.0000028 4,-0.00000405,0.00000050,-0.00000125,0.00000121,0.00000154,-0.00000134 ,-0.00000033,0.00000104,0.00000698,0.00000219,0.00005451,-0.00034319,0 .00008942,-0.00012135,0.00028315,-0.00040947,-0.00000680,0.00000885,-0 .00003962,-0.00037188,-0.00070272,-0.00023053,0.00020748,-0.00079272,0 .00007068,-0.00719559,-0.00236898,0.00092560,0.00107397,0.00242537,0.0 0096069,0.00014880,-0.00016409,-0.00014016,-0.00041989,-0.00013903,0.0 0051770,0.00035631,-0.00010700,-0.00013742,-0.26539871,-0.01399426,0.0 9347056,-0.00104104,0.00126781,-0.00112660,-0.01639125,-0.00147927,0.0 1077631,0.28773494,-0.00007883,0.00006506,-0.00008615,-0.00002242,-0.0 0001976,0.00004450,0.00000456,0.00000623,-0.00001849,-0.00002633,0.000 00470,0.00000080,-0.00000567,0.00000357,0.00000972,-0.00004305,0.00002 848,0.00001576,-0.00000890,0.00000516,0.00001208,-0.00028398,0.0003689 1,-0.00017496,0.00006656,0.00292290,-0.00011327,-0.00004705,0.00001978 ,-0.00002826,-0.00002024,-0.00000862,-0.00001746,0.00012131,-0.0001698 9,0.00005529,0.00003545,-0.00001392,-0.00001200,-0.00000977,-0.0000261 4,-0.00000411,-0.00000064,0.00000014,-0.00000078,-0.00000507,0.0000162 0,0.00001333,0.00000077,0.00000033,0.00000128,0.00003616,0.00002901,-0 .00004097,-0.00002515,-0.00006913,0.00000043,0.00001045,-0.00000582,-0 .00000605,-0.00002646,-0.00000005,-0.00001277,0.00005159,0.00002192,0. 00001625,-0.00000535,-0.00001904,0.00000737,-0.00000259,0.00000082,0.0 0000108,0.00000871,-0.00000423,0.00000057,0.00000051,0.00000084,-0.000 00070,0.00000218,-0.00000580,0.00000783,0.00000007,0.00000126,0.000002 59,-0.00000032,0.00000104,-0.00000063,-0.00000098,-0.00000554,-0.00000 262,0.00038486,-0.00015934,0.00035093,-0.00005708,-0.00026672,0.000167 75,-0.00001390,-0.00000033,-0.00003318,-0.00017540,-0.00104463,-0.0000 2895,-0.00047355,-0.00102487,-0.00031926,0.02461471,0.00019863,-0.0102 1265,0.00007771,-0.00428036,-0.00278618,-0.00000997,0.00024256,-0.0002 1429,0.00145473,0.00026772,-0.00106526,-0.00027146,-0.00011296,0.00006 918,-0.01601871,-0.04588715,0.00650840,-0.02551780,-0.00067186,0.00950 985,0.00032896,-0.00150306,0.00021956,0.01584165,0.05005931,0.00000767 ,0.00004641,-0.00007349,-0.00018470,-0.00002656,0.00000876,0.00006691, 0.00002237,-0.00010201,-0.00010205,0.00005461,0.00001389,0.00001401,-0 .00002056,-0.00000041,-0.00001226,-0.00000582,0.00000980,-0.00000105,0 .00000956,0.00000057,-0.00027107,0.00013738,-0.00005283,-0.00067824,0. 00106041,0.00001266,-0.00002373,0.00001563,-0.00001039,-0.00000638,0.0 0000576,-0.00001031,0.00002293,-0.00008185,-0.00001090,-0.00000532,0.0 0000998,0.00002204,-0.00000478,-0.00001031,0.00000102,-0.00000054,-0.0 0000034,-0.00000033,-0.00000366,0.00000845,0.00000754,0.00000071,0.000 00131,-0.00000041,0.00003556,0.00003270,-0.00003964,-0.00003366,-0.000 07422,0.00000007,0.00001405,-0.00000717,-0.00000744,-0.00003265,-0.000 00027,-0.00001355,0.00006156,0.00002400,0.00002126,-0.00000728,-0.0000 2126,0.00000667,-0.00000182,0.00000132,0.00000030,0.00000975,-0.000005 30,0.00000124,0.00000047,0.00000116,-0.00000039,0.00000449,-0.00000649 ,0.00000757,0.00000020,0.00000187,0.00000158,-0.00000040,0.00000122,0. ,-0.00000148,-0.00000672,-0.00000300,0.00002327,0.00000820,0.00013144, -0.00009160,-0.00018851,0.00020442,0.00001034,-0.00001350,0.00000271,0 .00037602,0.00031774,0.00015304,-0.00015689,-0.00013372,0.00012501,0.0 1889225,0.00381257,-0.00955001,-0.00017310,-0.00447735,-0.00236736,-0. 00039077,-0.00009342,0.00026029,0.00159225,-0.00015462,-0.00034740,0.0 0006712,0.00003621,0.00007594,0.09217081,0.00503299,-0.08513074,0.0142 1987,-0.00088905,-0.00653873,-0.02145732,-0.00164257,0.01046950,-0.104 36101,-0.00370093,0.09142745,0.00023290,-0.00011812,0.00016560,0.00007 085,-0.00005614,-0.00020853,-0.00001106,-0.00001506,-0.00006628,0.0000 3850,-0.00002912,-0.00001372,0.00003829,0.00000158,-0.00000412,0.00003 358,0.00000531,-0.00000717,0.00001065,0.00000029,-0.00002327,-0.000940 56,-0.00147632,0.00095332,0.00354182,0.00282617,-0.00014836,0.00007425 ,-0.00001035,0.00005337,0.00003397,0.00001312,0.00003020,-0.00042771,0 .00019993,-0.00012804,-0.00005852,0.00001599,0.00003184,0.00000657,0.0 0002098,0.00000350,0.00000014,-0.00000009,0.00000133,-0.00000142,-0.00 001342,-0.00001094,-0.00000073,0.00000071,-0.00000180,-0.00000042,-0.0 0001010,0.00001277,-0.00000240,-0.00002369,-0.00000817,0.00000122,0.00 000008,-0.00000389,-0.00000340,-0.00001411,-0.00000024,0.00000838,-0.0 0000723,0.00000045,-0.00000073,-0.00000129,-0.00000318,0.00000193,-0.0 0000026,-0.00000219,0.00000066,-0.00000078,0.00000024,-0.00000017,0.00 000006,0.00000095,0.00000057,0.00000496,-0.00000299,-0.00000089,-0.000 00025,-0.00000266,0.00000083,0.00000129,0.00000008,0.00000072,-0.00000 003,0.00000100,-0.00178527,0.00089517,-0.00019186,0.00022734,-0.001018 61,0.00053682,0.00000521,-0.00015321,-0.00010648,0.00247060,-0.0000856 7,-0.00062751,-0.00036959,0.00016525,0.00030098,-0.12547309,-0.0017488 1,-0.05606469,-0.03575866,-0.00308917,-0.02267539,0.00067103,0.0010394 4,-0.00157223,0.00179993,-0.00024873,-0.00113125,-0.00537660,-0.000168 42,0.00235795,0.00216812,-0.00256377,0.00132101,-0.00002561,-0.0000008 5,-0.00000352,0.00039237,0.00164515,0.00183786,0.00078263,0.00079295,0 .00128954,0.53221593,0.00022682,-0.00000985,0.00008679,-0.00019932,0.0 0005589,-0.00009982,0.00006248,0.00005006,-0.00007773,0.00001398,0.000 04172,0.00001990,0.00013836,-0.00005943,-0.00002562,0.00021678,-0.0002 1716,-0.00005927,0.00005092,-0.00005764,-0.00010371,0.00039153,-0.0043 3110,0.00044576,0.02506813,-0.01387458,0.03085118,0.00017602,-0.000039 17,0.00016062,0.00009762,0.00004198,0.00010620,-0.00107630,0.00067486, -0.00074788,-0.00018355,0.00022810,0.00019397,0.00003807,0.00010603,0. 00003074,0.00000200,-0.00000892,0.00000287,0.00002474,-0.00009258,-0.0 0007413,0.00000127,-0.00000531,-0.00000602,-0.00003570,-0.00004683,0.0 0010369,-0.00002888,0.00003969,-0.00000357,0.00000743,-0.00000132,-0.0 0001389,-0.00000124,-0.00001435,0.00000796,0.00014178,-0.00003703,0.00 000034,-0.00000298,0.00000983,-0.00002513,0.00001168,-0.00000121,-0.00 000965,-0.00000510,0.00000005,-0.00000004,-0.00000876,0.00000132,0.000 00427,0.00002840,0.00001355,-0.00001680,-0.00000015,-0.00000207,-0.000 01519,-0.00000526,-0.00000998,0.00000332,-0.00000749,0.00000238,0.0000 0112,-0.00462267,0.00198807,0.00350775,0.00120052,-0.00018870,0.000437 19,-0.00005874,-0.00007431,-0.00008293,0.00151001,0.00056157,0.0017296 1,0.00051881,-0.00072011,0.00039898,-0.00683729,-0.06903451,-0.0085430 8,-0.00046175,0.00013473,-0.00143889,-0.00105900,-0.00009733,-0.000120 07,0.00076512,0.00018932,0.00034035,-0.00039495,0.00013358,0.00029776, -0.01894222,-0.00192827,-0.02277509,-0.00022309,0.00079577,0.00010605, 0.00057872,-0.00452142,-0.00433342,-0.00022068,0.00087778,0.00087943,0 .00138825,0.57475938,-0.00025549,0.00009154,-0.00020539,0.00001833,0.0 0007443,0.00020751,0.00000590,0.00003375,0.00006273,0.00000483,0.00002 435,0.00001648,0.00001582,-0.00001303,-0.00000637,-0.00007286,0.000011 05,0.00000862,-0.00000487,-0.00001317,-0.00000665,0.00005732,0.0013835 8,0.00000901,-0.01479590,0.01331782,-0.02204635,-0.00000840,-0.0000300 3,0.00000404,-0.00001009,-0.00000999,-0.00000350,0.00025597,0.00002206 ,0.00026821,0.00004124,0.00011766,0.00002194,-0.00001715,-0.00003548,- 0.00000269,0.00000283,-0.00000421,-0.00000163,-0.00000010,-0.00001394, 0.00000910,0.00000329,-0.00000552,0.00000405,0.00002773,0.00001973,-0. 00001120,-0.00005377,-0.00001334,0.00001654,0.00001513,-0.00000966,-0. 00001021,-0.00002460,0.00000121,-0.00001091,0.00016035,0.00001246,0.00 001325,-0.00000691,-0.00001364,0.00000170,0.00000019,0.00000020,-0.000 00259,0.00000643,-0.00000469,-0.00000002,-0.00000504,0.00000155,0.0000 0049,0.00001565,-0.00000528,0.00000714,0.00000037,0.00000032,-0.000001 33,-0.00000364,-0.00000685,-0.00000152,-0.00000586,-0.00000542,-0.0000 0377,0.00194660,-0.00183564,-0.00157180,-0.00098033,-0.00029725,0.0000 9023,0.00007178,-0.00005118,0.00005873,-0.00023521,0.00011822,-0.00097 519,-0.00022239,0.00081288,-0.00065775,-0.05250463,-0.00393117,-0.1293 9902,0.00393027,-0.00100166,0.00921694,0.00069162,0.00006932,0.0001283 5,0.00097603,0.00038524,0.00024466,0.00417221,0.00051910,-0.00092533,- 0.01711576,-0.00878138,-0.02290862,-0.00023620,0.00122853,0.00046841,0 .00070904,-0.00297004,-0.00169791,-0.00080290,0.00149597,0.00115978,-0 .05345352,-0.00024154,0.50683829,-0.00007544,0.00000749,-0.00003450,0. 00003379,-0.00001083,0.00007272,-0.00000987,-0.00000829,0.00001377,-0. 00000907,-0.00000076,-0.00000221,-0.00002585,0.00000687,0.00000944,-0. 00000815,0.00001318,0.00000659,-0.00000570,0.00000766,0.00001473,0.000 59249,0.00084567,-0.00023723,-0.00440828,0.00148180,-0.00471918,-0.000 02862,0.00000019,-0.00002432,-0.00001447,-0.00000529,-0.00001446,0.000 21322,-0.00007318,0.00007182,0.00003498,-0.00005176,-0.00002649,-0.000 00191,-0.00000562,-0.00000156,-0.00000082,0.00000169,-0.00000010,-0.00 000080,0.00001317,0.00000681,-0.00000102,0.00000145,-0.00000054,0.0000 1169,0.00001269,-0.00001963,-0.00001032,-0.00000897,0.00000375,0.00000 103,-0.00000026,0.00000274,-0.00000254,0.00000204,-0.00000549,0.000014 13,0.00000423,0.00000095,-0.00000141,-0.00000495,0.00000444,-0.0000019 3,0.00000067,0.00000164,0.00000232,-0.00000096,0.00000029,0.00000120,0 .00000006,-0.00000095,-0.00000241,-0.00000316,0.00000342,0.00000022,0. 00000090,0.00000242,0.00000077,0.00000018,-0.00000068,0.00000027,-0.00 000146,-0.00000065,0.00124299,-0.00085309,-0.00056184,-0.00021328,0.00 072241,-0.00010935,0.00000651,0.00003540,0.00002389,-0.00108863,-0.000 49570,0.00093386,0.00038115,-0.00023693,-0.00016799,0.00140975,0.01766 134,-0.01052726,0.00043771,0.00087284,-0.00052232,-0.00102595,-0.00017 107,-0.00041817,-0.00002410,0.00003550,0.00013378,0.00030573,-0.000028 47,0.00011373,0.00041652,0.00035269,0.00070116,0.00008244,-0.00031867, 0.00000117,-0.00011474,0.00006507,0.00025888,0.00000457,-0.00013480,0. 00001183,-0.04810794,-0.02859666,0.01892863,0.05333839,0.00004430,-0.0 0001914,0.00004964,0.00003298,0.00001125,-0.00002094,0.00000837,0.0000 1368,-0.00000183,0.00002236,-0.00000050,0.00000296,0.00003390,-0.00001 105,-0.00000965,0.00005368,-0.00004570,-0.00001331,0.00001364,-0.00000 870,-0.00002450,0.00003739,-0.00048559,0.00020117,0.00051151,0.0002068 8,0.00132194,0.00005309,-0.00002117,0.00004637,0.00002829,0.00000879,0 .00002765,-0.00020083,0.00021697,-0.00012991,-0.00004738,0.00005236,0. 00003488,0.00000902,0.00002625,0.00000579,0.00000023,-0.00000160,0.000 00005,0.00000613,-0.00002470,-0.00001509,-0.00000079,-0.00000162,-0.00 000157,-0.00001618,-0.00001261,0.00002624,0.00000755,0.00000275,-0.000 00524,0.00000504,-0.00000211,-0.00000789,-0.00000366,-0.00000189,0.000 00485,-0.00001822,0.00000150,0.00000767,0.00000067,0.00000310,-0.00000 447,0.00000323,-0.00000039,-0.00000401,-0.00000138,-0.00000041,0.00000 010,-0.00000186,0.00000022,0.00000164,0.00000092,0.00000306,-0.0000028 8,0.00000139,-0.00000001,-0.00000492,0.00000014,0.00000020,0.00000211, -0.00000012,0.00000020,0.00000051,-0.00085359,0.00089336,-0.00008262,0 .00003426,-0.00015741,0.00011403,0.00001182,-0.00002474,0.00000174,0.0 0077890,0.00044783,-0.00038791,0.00000594,-0.00006748,-0.00007235,-0.0 0132186,-0.00212678,-0.00209627,-0.00082789,-0.00002599,-0.00043403,0. 00021521,0.00032006,-0.00024960,0.00001795,-0.00002500,0.00012526,0.00 008441,0.00031195,-0.00022701,-0.00016291,-0.00004201,-0.00036468,-0.0 0025667,0.00006765,-0.00008886,0.00013272,0.00021521,0.00005348,0.0000 8805,0.00000259,-0.00001028,-0.02625411,-0.22486282,0.12211857,0.02981 265,0.24229050,-0.00010298,0.00004607,-0.00006850,0.00003510,-0.000013 99,0.00006375,-0.00001407,-0.00002132,0.00001587,-0.00003103,-0.000005 90,-0.00000765,-0.00006322,0.00002109,0.00001388,-0.00009770,0.0001014 1,0.00002374,-0.00002408,0.00002454,0.00004625,-0.00025651,0.00155055, -0.00046274,-0.00463825,0.00213036,-0.00414053,-0.00009054,0.00002736, -0.00008237,-0.00004824,-0.00001865,-0.00005280,0.00045876,-0.00036291 ,0.00031005,0.00008676,-0.00010377,-0.00007956,-0.00001829,-0.00004788 ,-0.00001360,-0.00000083,0.00000393,-0.00000090,-0.00001124,0.00004191 ,0.00003145,0.00000016,0.00000219,0.00000339,0.00001733,0.00001770,-0. 00004339,0.00000012,-0.00000218,0.00000967,-0.00000189,0.00000034,0.00 000838,0.00000404,0.00000314,-0.00000752,-0.00001750,0.00000254,-0.000 00058,0.00000048,-0.00000327,0.00000957,-0.00000502,0.00000048,0.00000 515,0.00000142,0.00000139,-0.00000029,0.00000351,-0.00000070,-0.000002 33,-0.00000963,-0.00000637,0.00000689,0.00000094,0.00000025,0.00000661 ,0.00000128,0.00000131,-0.00000137,0.00000145,0.00000021,-0.00000109,0 .00182769,-0.00092314,-0.00079595,-0.00036448,0.00016661,-0.00023733,- 0.00000631,0.00004634,0.00000123,-0.00105692,-0.00038650,0.00043386,-0 .00010505,0.00001525,0.00017888,0.00578079,0.01972258,-0.01186999,0.00 174469,0.00054349,0.00056207,-0.00031634,-0.00038450,0.00056289,-0.000 11493,-0.00010295,-0.00000300,0.00022168,-0.00043655,0.00004598,0.0006 8248,0.00051020,0.00076223,-0.00026616,-0.00068313,-0.00031711,-0.0000 6247,-0.00018310,0.00037994,-0.00006081,-0.00002432,-0.00003253,0.0169 6314,0.12011353,-0.12727931,-0.01715147,-0.13358440,0.13762449,0.00010 913,-0.00005909,0.00012296,-0.00003448,-0.00003837,-0.00011255,0.00002 214,-0.00002275,-0.00003560,-0.00001934,0.00000116,-0.00001425,-0.0000 1625,0.00000686,-0.00000415,0.00007219,-0.00001290,-0.00002293,0.00001 024,0.00001523,-0.00000035,0.00070667,-0.00024875,-0.00013681,-0.00004 987,-0.00092273,0.00052071,0.00002616,-0.00000210,0.00000418,0.0000111 5,0.00001177,0.00000674,-0.00008380,0.00009827,-0.00009896,-0.00002883 ,-0.00010557,-0.00000866,0.00001344,0.00003928,0.00000566,-0.00000164, 0.00000447,0.00000180,0.00000341,0.00000492,-0.00001048,-0.00000284,0. 00000367,-0.00000425,-0.00001805,-0.00002713,0.00001461,0.00002562,0.0 0003490,-0.00000279,-0.00000990,0.00000632,0.00000764,0.00002424,-0.00 000298,0.00000425,-0.00004297,-0.00002091,-0.00001677,0.00000391,0.000 01357,-0.00000322,0.00000077,-0.00000056,0.00000161,-0.00000668,0.0000 0631,-0.00000037,0.00000305,-0.00000184,-0.00000064,-0.00000581,0.0000 0464,-0.00000572,0.00000022,-0.00000134,-0.00000039,0.00000108,-0.0000 0133,0.00000005,0.00000100,0.00000714,0.00000239,0.00012636,-0.0002927 7,0.00016938,0.00031828,0.00062642,-0.00009296,0.00000189,0.00002502,0 .00000448,-0.00084713,-0.00021607,0.00123116,0.00104551,-0.00068947,0. 00053289,-0.02012123,-0.00085598,0.01161625,-0.00298914,0.00005661,-0. 00589732,0.00047467,0.00007726,-0.00006733,0.00036917,0.00005004,0.000 02064,-0.00151632,-0.00008741,0.00094561,0.00096053,0.00089771,0.00145 843,-0.00001459,-0.00000586,-0.00009804,0.00031406,0.00022488,-0.00008 444,0.00039685,-0.00049445,-0.00054822,-0.27518410,0.00006504,0.087413 49,-0.00241986,0.00140922,-0.00021630,0.30098799,-0.00000316,0.0000096 6,0.00002946,0.00002076,-0.00000033,-0.00001307,-0.00000743,-0.0000074 1,0.00000479,-0.00000710,-0.00000269,-0.00000434,-0.00001991,0.0000074 3,0.00000182,-0.00002452,0.00002341,0.00000809,-0.00000667,0.00000143, 0.00001383,-0.00021696,0.00014424,-0.00001095,-0.00007575,0.00045983,- 0.00094471,-0.00002885,0.00001553,-0.00002665,-0.00001283,-0.00000610, -0.00001530,0.00006646,-0.00010269,0.00004470,0.00001609,-0.00002825,- 0.00003745,-0.00000236,-0.00001168,-0.00000140,-0.00000005,0.00000113, 0.00000029,-0.00000273,0.00001601,0.00000613,0.00000018,0.00000071,0.0 0000078,0.00000655,0.00000889,-0.00001487,-0.00000141,-0.00000629,-0.0 0000141,-0.00000095,0.00000020,0.00000257,0.00000046,0.00000229,-0.000 00044,-0.00002526,0.00001052,0.00000100,0.00000009,-0.00000228,0.00000 328,-0.00000177,0.00000018,0.00000174,0.00000117,-0.00000025,0.0000000 4,0.00000124,-0.00000013,-0.00000058,-0.00000323,-0.00000188,0.0000018 7,-0.00000049,0.00000028,0.00000241,0.00000071,0.00000220,-0.00000070, 0.00000149,-0.00000066,-0.00000017,0.00005665,-0.00003454,-0.00002852, 0.00009266,-0.00015577,0.00000077,-0.00000878,0.00001628,0.00000768,0. 00005941,-0.00058651,0.00091540,0.00023391,-0.00067059,0.00186677,0.00 019154,-0.00275445,0.00054572,-0.00048077,0.00004750,-0.00006649,0.000 16603,0.00035943,-0.00040455,-0.00030070,0.00014159,0.00025530,-0.0001 6897,0.00078374,0.00000440,-0.00067420,0.00014736,0.00034613,-0.000034 40,-0.00004414,0.00012175,0.00011101,-0.00009181,0.00005448,0.00001235 ,0.00016035,-0.00016884,-0.00070427,-0.04464379,-0.00058504,-0.0248486 8,0.00056282,0.00846488,0.00204196,0.04554806,0.00005660,-0.00005993,0 .00004969,0.00002224,-0.00002735,-0.00003237,-0.00001112,-0.00000484,- 0.00002024,0.00000759,-0.00000983,-0.00000197,0.00001024,0.00000200,-0 .00000101,0.00001181,0.00000083,0.00000108,0.00000150,0.00000299,-0.00 000131,0.00014208,-0.00018795,0.00019360,0.00128069,-0.00144958,0.0018 2407,0.00002795,-0.00001424,0.00001910,0.00000952,0.00000643,0.0000100 2,-0.00007349,0.00007464,-0.00003010,-0.00001545,-0.00001187,0.0000054 1,0.00000203,0.00000863,0.00000136,0.00000002,0.00000039,0.00000038,0. 00000003,-0.00000099,-0.00000201,-0.00000041,0.00000119,-0.00000093,-0 .00000222,0.00000078,0.00000162,0.00000126,0.00000083,-0.00000231,-0.0 0000327,0.00000219,0.00000223,0.00000517,-0.00000434,0.00000034,-0.000 02302,0.00000368,-0.00000465,0.00000013,0.00000021,0.00000012,-0.00000 008,0.00000031,-0.00000005,0.00000010,-0.00000066,0.00000025,0.0000004 9,0.00000004,0.00000012,-0.00000196,0.00000130,-0.00000085,-0.00000089 ,0.00000050,0.00000041,0.00000119,0.00000206,-0.00000025,0.00000168,-0 .00000064,0.00000096,-0.00022693,0.00034499,0.00005491,-0.00005490,0.0 0004822,-0.00014887,-0.00000409,-0.00003430,-0.00003240,0.00033726,0.0 0074460,-0.00150531,-0.00042173,0.00221164,-0.00252529,-0.02306396,-0. 00052349,0.00822628,-0.00284317,0.00018251,-0.00347253,0.00000873,-0.0 0028077,0.00000293,-0.00007034,0.00014502,-0.00007503,-0.00149789,-0.0 0010534,0.00082099,-0.00021863,0.00094621,0.00194107,0.00011952,-0.000 13486,0.00000335,0.00015968,0.00024543,0.00014829,0.00050564,0.0000419 3,-0.00018326,0.08981784,-0.00053262,-0.08041112,0.01599179,-0.0018144 8,-0.00658988,-0.09620845,-0.00205940,0.08833476,-0.00000093,0.0000049 3,-0.00001585,-0.00002200,0.00001169,0.00002046,0.00000454,0.00000595, -0.00000615,-0.00000329,0.00000929,0.00000463,0.00000784,-0.00000634,0 .00000105,0.00000249,-0.00001256,0.00000546,0.00000113,-0.00000342,0.0 0000088,-0.00002216,-0.00009233,0.00001414,0.00109113,-0.00092624,0.00 171594,0.00000650,-0.00000546,0.00001198,0.00000380,0.00000203,0.00000 516,-0.00002319,0.00003988,-0.00003698,0.00000241,0.00002235,0.0000111 3,-0.00000124,-0.00000203,0.00000072,0.00000033,-0.00000099,0.00000028 ,-0.00000159,-0.00000083,-0.00000144,0.00000101,-0.00000016,-0.0000000 6,0.00002908,0.00001675,-0.00000735,-0.00010905,0.00002215,0.00001578, 0.00001263,-0.00000423,0.00000198,0.00001295,-0.00001081,-0.00000991,0 .00014734,-0.00000168,-0.00000220,-0.00000893,-0.00001389,0.00000400,- 0.00000057,0.00000109,-0.00000082,0.00000672,-0.00000361,0.00000031,-0 .00000071,0.00000096,0.00000005,-0.00000145,-0.00000050,0.00000357,-0. 00000035,0.00000133,0.00000031,0.00000340,-0.00000196,-0.00000229,0.00 000024,-0.00000368,-0.00000086,-0.00018915,0.00035819,0.00026530,0.000 10156,-0.00012335,-0.00010105,-0.00000807,-0.00000545,-0.00001194,-0.0 0013261,0.00008587,-0.00004160,0.00002303,0.00018395,-0.00012649,0.001 70058,-0.01896059,-0.01235363,0.00164792,-0.00076176,-0.00041518,-0.00 002199,-0.00006292,0.00008200,-0.00027833,0.00037765,0.00011888,0.0001 6087,0.00020966,0.00013649,-0.00311680,0.00049620,-0.00309375,-0.00012 088,0.00020509,0.00014622,0.00058296,-0.00101600,-0.00117753,0.0001491 0,-0.00002202,-0.00021514,-0.05128323,0.03027359,0.02128148,-0.0009279 1,-0.00348273,-0.00269366,-0.00256891,0.02456551,0.01622561,0.05312481 ,-0.00000279,0.00002121,0.00000281,-0.00008145,0.00000664,-0.00001659, 0.00000194,-0.00000564,-0.00000698,-0.00003246,0.00000102,-0.00000187, -0.00001368,0.00000333,0.00000435,-0.00002337,0.00002745,0.00001210,-0 .00000850,0.00000875,0.00001343,-0.00013911,0.00022477,-0.00011206,-0. 00029004,0.00139667,0.00037182,-0.00002262,0.00001334,-0.00002153,-0.0 0001220,-0.00000010,-0.00001406,0.00009184,-0.00010718,0.00003835,0.00 000494,-0.00005112,-0.00003180,-0.00000235,-0.00000698,-0.00000187,-0. 00000102,0.00000178,-0.00000021,0.00000019,0.00001960,0.00000984,-0.00 000128,0.00000268,-0.00000037,-0.00002548,0.00000830,-0.00001920,0.000 12770,-0.00004815,-0.00001904,-0.00001725,0.00000380,0.00000260,-0.000 02318,0.00001368,0.00000811,-0.00025365,0.00003893,0.00001651,0.000009 10,0.00000744,0.00000074,-0.00000211,-0.00000010,0.00000343,-0.0000034 2,0.00000074,0.00000018,0.00000253,-0.00000060,-0.00000118,0.00000110, -0.00000338,-0.00000037,-0.00000211,0.00000032,0.00000441,-0.00000341, 0.00000842,0.00000216,0.00000207,-0.00000011,0.00000072,0.00033645,-0. 00000029,-0.00026522,0.00005382,-0.00003062,-0.00010663,-0.00000462,0. 00000976,0.00000205,-0.00011590,0.00008602,-0.00030594,-0.00008172,0.0 0007572,-0.00005330,0.00177075,-0.00271035,0.00226901,0.00025611,0.000 20942,0.00036691,0.00002446,0.00001848,-0.00009865,-0.00049724,0.00001 046,0.00005799,-0.00011329,0.00019171,0.00012622,-0.00110388,0.0011643 6,-0.00040426,0.00008033,0.00041258,0.00021289,0.00025339,0.00007930,- 0.00034477,0.00017040,-0.00003319,0.00007021,0.02883700,-0.21557850,-0 .12196734,0.00385676,-0.01764122,-0.01637082,-0.00165814,0.00066328,0. 00224285,-0.03136031,0.23141650,0.00002306,0.00000560,0.00001906,-0.00 008910,0.00000829,-0.00000901,0.00001397,0.00000826,-0.00002660,-0.000 03054,0.00001464,0.00000230,0.00000718,-0.00000705,-0.00000200,0.00001 893,0.00000202,-0.00000108,0.00000409,0.00000877,0.00000107,0.00000027 ,-0.00011336,-0.00009113,0.00098323,-0.00141045,0.00230077,0.00001533, -0.00000034,0.00001123,0.00000618,0.00000812,0.00000614,-0.00004924,0. 00002708,-0.00004778,-0.00002697,-0.00001298,0.00000565,0.00000217,0.0 0000964,0.00000076,-0.00000103,0.00000059,-0.00000033,-0.00000017,0.00 000126,-0.00000005,-0.00000120,0.00000144,-0.00000093,-0.00001927,-0.0 0000423,0.00000018,0.00004729,-0.00000642,-0.00000947,-0.00000188,0.00 000143,0.00000004,-0.00000586,0.00000598,0.00000316,-0.00010558,0.0000 2114,0.00000469,0.00000350,0.00000560,-0.00000067,0.00000043,0.0000000 3,-0.00000003,-0.00000237,0.00000058,0.00000031,0.00000145,-0.00000033 ,0.00000005,-0.00000433,-0.00000052,-0.00000102,0.00000136,0.00000009, -0.00000023,0.00000066,0.00000296,0.00000218,0.00000131,0.00000070,0.0 0000045,-0.00029585,0.00045899,0.00000146,-0.00003333,0.00008530,-0.00 001677,-0.00001002,0.00000498,-0.00001687,0.00043308,0.00020948,-0.000 03505,-0.00006704,-0.00014228,0.00004141,0.00482928,-0.02080904,-0.015 80466,0.00171643,0.00029153,0.00052020,-0.00012707,0.00008639,0.000007 80,-0.00040937,0.00018931,0.00053627,0.00007501,0.00036813,-0.00002768 ,-0.00496513,0.00125366,-0.00388051,0.00003442,-0.00007004,0.00032069, 0.00013626,-0.00177765,-0.00099902,-0.00003091,0.00033367,0.00031593,0 .02077682,-0.12061032,-0.13076101,-0.00274004,0.01551153,0.01100886,-0 .00032089,-0.00833931,-0.00659994,-0.01979615,0.13433252,0.14319990,0. 00014785,0.00079514,-0.00071494,-0.00069680,0.00040101,-0.00076850,0.0 0015043,0.00010342,-0.00013264,-0.00027179,0.00000399,-0.00016829,-0.0 0042944,0.00040951,0.00039250,-0.00252466,0.00119447,0.00201043,-0.000 60431,0.00041060,0.00091324,0.00394372,-0.00202616,0.00457093,0.000784 01,-0.00100692,0.00052723,-0.37783055,0.02627573,-0.05151761,-0.124163 86,-0.01039406,-0.03777127,-0.01520618,-0.00559970,-0.02194739,0.00089 762,0.00056837,-0.00045519,0.00019024,-0.00097990,0.00039629,0.0001142 8,-0.00002294,-0.00004119,-0.00036425,0.00024848,0.00061870,-0.0001294 4,-0.00001540,0.00004723,0.00013237,0.00020599,-0.00038494,-0.00006767 ,0.00001857,0.00007455,-0.00001717,-0.00000168,0.00006252,0.00006898,0 .00000247,-0.00002669,-0.00002819,-0.00001163,-0.00003079,0.00001259,- 0.00003782,0.00013061,-0.00006801,-0.00000719,0.00003023,0.00001538,0. 00000886,-0.00000375,0.00000117,-0.00001031,-0.00000693,-0.00008055,-0 .00005684,0.00006237,0.00000783,0.00000103,0.00005911,-0.00000053,0.00 000029,-0.00001771,0.00000844,0.00000408,-0.00001467,0.00112065,0.0020 9745,-0.00106535,-0.00208126,0.00032487,0.00069795,0.00005907,0.000130 56,0.00007551,0.00050785,-0.00116829,0.00028101,-0.00002824,-0.0001912 1,-0.00003372,0.00015349,0.00048311,-0.00036709,0.00003944,-0.00011680 ,0.00003259,0.00001717,-0.00007231,0.00005402,-0.00000710,-0.00001041, -0.00004096,0.00002719,0.00005498,0.00001158,-0.00001082,-0.00011003,0 .00014524,-0.00000454,-0.00010438,-0.00001187,-0.00001206,0.00001927,0 .00000625,0.00000196,0.00002213,0.00000882,-0.00004460,-0.00015582,0.0 0000524,0.00002192,-0.00003950,0.00007491,-0.00000579,0.00002159,-0.00 001417,-0.00000803,0.00001892,-0.00000931,0.80371793,-0.00037791,-0.00 024064,0.00062730,0.00039585,-0.00135972,0.00037313,-0.00010905,-0.000 10237,0.00001032,0.00044513,0.00038793,0.00000877,-0.00077281,-0.00085 937,0.00091343,-0.00021913,-0.00033833,0.00040917,-0.00019791,-0.00001 022,0.00015843,0.00096549,-0.00072571,0.00184124,-0.00000784,-0.000101 88,0.00002391,0.02151409,-0.07155743,-0.01356027,-0.01132701,-0.106474 99,-0.10816397,-0.00784334,-0.00126380,0.00158975,0.00021750,0.0004083 0,-0.00026334,-0.00000631,-0.00038924,-0.00018995,-0.00005012,-0.00007 028,0.00003750,-0.00000846,-0.00005125,0.00009384,0.00001314,-0.000012 74,0.00002332,0.00001032,0.00004354,-0.00010020,0.00000752,0.00000205, 0.00001451,0.00000388,-0.00000570,0.00001127,-0.00001603,0.00002139,-0 .00001650,0.00001145,0.00000572,0.00001095,-0.00000557,-0.00001078,0.0 0003060,-0.00001493,0.00000091,0.00001065,0.00000607,0.00000513,0.0000 0059,0.00001095,-0.00000846,-0.00000943,-0.00001707,-0.00000980,0.0000 1162,0.00000130,-0.00000056,0.00001295,0.00000222,0.00000038,-0.000002 83,0.00000198,-0.00000013,-0.00000289,0.00063392,0.00071647,-0.0001489 1,-0.00036203,0.00008046,0.00023668,0.00001266,0.00000883,-0.00001517, 0.00019774,-0.00012030,0.00006840,-0.00001861,-0.00005261,-0.00005292, 0.00003565,0.00007935,-0.00004463,0.00004316,0.00000964,0.00000142,-0. 00002305,-0.00000189,-0.00000939,-0.00000553,0.00000276,-0.00000528,-0 .00001279,-0.00001125,0.00001568,0.00001253,-0.00002019,0.00003654,-0. 00000807,-0.00001458,-0.00000924,0.00002097,-0.00000142,-0.00001683,-0 .00001785,0.00000441,-0.00000506,-0.00000769,-0.00002118,0.00000170,0. 00000195,-0.00000622,0.00001108,-0.00000870,0.00000487,-0.00000337,-0. 00000098,0.00000343,-0.00000398,-0.13565032,0.26622204,-0.00012905,0.0 0100028,-0.00127424,0.00000296,0.00169379,-0.00061229,0.00004784,-0.00 010314,0.00001140,-0.00017018,-0.00004673,-0.00001081,0.00063443,0.000 40659,-0.00047976,-0.00082074,0.00063198,0.00143732,-0.00040274,0.0001 9418,0.00059608,-0.00095568,0.00018380,-0.00211969,-0.00005324,0.00012 853,0.00012600,-0.06051677,-0.01453473,-0.11492353,-0.03746697,-0.1152 9587,-0.31761793,-0.01858846,0.00316728,-0.00372679,0.00068089,0.00076 202,-0.00111244,0.00013112,-0.00120826,-0.00021512,0.00000451,-0.00000 583,-0.00000063,-0.00038338,0.00019973,0.00044137,-0.00006226,-0.00002 481,0.00003030,0.00015710,0.00019110,-0.00036876,-0.00006106,0.0000122 4,0.00006880,-0.00001207,-0.00001096,0.00005257,0.00004143,0.00001677, -0.00001898,-0.00001279,-0.00000142,-0.00001406,0.00000615,-0.00003121 ,0.00009771,-0.00005468,-0.00000724,0.00003261,0.00001735,0.00000081,- 0.00000376,0.00000862,-0.00000621,-0.00000926,-0.00007379,-0.00005301, 0.00005988,0.00000657,-0.00000049,0.00005685,0.00000102,0.00000125,-0. 00001561,0.00000816,0.00000028,-0.00001335,-0.00053405,-0.00027202,0.0 0007924,0.00003430,-0.00009412,-0.00006099,0.00000539,-0.00000965,-0.0 0002274,0.00026940,0.00011630,-0.00004061,0.00001530,-0.00000542,-0.00 001613,-0.00000864,0.00012011,-0.00002440,-0.00000037,-0.00003782,0.00 001743,0.00002492,-0.00003495,0.00001713,-0.00000870,-0.00001079,-0.00 003174,0.00001565,0.00003955,0.00001928,0.00001021,0.00002038,0.000015 49,-0.00000373,-0.00001223,-0.00000293,-0.00000400,-0.00000453,-0.0000 0157,0.00000217,-0.00000043,-0.00000710,0.00000071,-0.00003391,-0.0000 0091,0.00000257,-0.00000739,0.00001432,0.00000354,0.00000413,0.0000000 6,-0.00000320,0.00000270,-0.00000283,-0.07532681,0.25552625,0.68232987 ,0.00015005,-0.00002864,-0.00012096,-0.00008180,0.00001388,0.00002372, -0.00005531,0.00017437,-0.00000228,-0.00017447,-0.00014744,-0.00013189 ,-0.00064934,-0.00015560,0.00062945,0.00040677,-0.00030024,0.00067369, -0.00028227,0.00011466,0.00021723,0.00010288,-0.00008124,-0.00005044,0 .00001062,-0.00001594,0.00001726,-0.01366946,0.01067186,0.02019862,0.0 1120290,-0.00474777,-0.00726255,-0.00030447,0.00039993,0.00096591,0.00 051764,0.00062618,-0.00079644,0.00006319,-0.00079356,-0.00062329,-0.00 000648,0.00001646,0.00001240,-0.00029700,-0.00000374,0.00017766,0.0000 0360,-0.00000720,0.00001817,0.00007508,0.00008293,-0.00014905,-0.00000 336,0.00002188,0.00001760,-0.00000630,-0.00001463,0.00000602,0.0000044 2,-0.00001506,-0.00001233,-0.00000722,0.00000027,-0.00000503,0.0000080 7,-0.00000866,0.00004067,-0.00002449,-0.00000225,0.00000905,0.00000774 ,0.00000156,0.00000043,-0.00000671,-0.00001459,0.00002765,-0.00002610, -0.00002419,0.00003001,0.00000342,0.00000110,0.00002237,-0.00000181,0. 00000001,-0.00000609,0.00000198,-0.00000332,-0.00000587,-0.00005768,0. 00006983,-0.00001170,-0.00004478,-0.00001811,0.00003025,0.00000238,0.0 0000479,0.00000029,0.00002927,-0.00002355,0.00001302,-0.00000115,-0.00 000434,0.00000087,0.00000211,0.00001553,-0.00001238,-0.00000128,-0.000 00579,0.00000567,0.00000356,-0.00000423,0.00000373,-0.00000080,-0.0000 0041,-0.00000306,0.00000404,0.00000868,-0.00000369,-0.00000054,-0.0000 0122,0.00000365,0.00000006,-0.00000327,0.00000015,-0.00000033,0.000001 78,0.00000042,0.00000015,0.00000032,0.00000010,-0.00000097,-0.00000476 ,0.00000003,0.00000030,-0.00000189,0.00000265,-0.00000026,0.00000101,- 0.00000029,-0.00000031,0.00000106,-0.00000044,-0.20011348,0.08245588,0 .13094077,0.21067948,0.00026827,-0.00045690,0.00036974,0.00001275,0.00 023870,-0.00002117,0.00001215,0.00020671,-0.00002522,-0.00017383,-0.00 033966,-0.00014713,-0.00001356,-0.00007027,0.00028799,-0.00078759,0.00 004814,-0.00053238,-0.00010633,-0.00013999,-0.00002497,0.00022318,-0.0 0002294,0.00006250,-0.00006216,-0.00000799,-0.00000254,-0.00028825,-0. 00079377,0.00134210,0.00816864,-0.00395102,-0.00441455,-0.00020366,-0. 00131832,0.00066486,0.00002763,0.00022588,0.00013174,0.00000425,-0.000 19375,0.00014613,-0.00006468,-0.00003024,-0.00000589,0.00028944,0.0000 0573,-0.00011055,0.00000231,-0.00001683,0.00000511,-0.00000800,0.00002 053,-0.00000212,0.00000351,0.00001792,-0.00000485,-0.00000279,-0.00001 562,-0.00002036,-0.00000175,-0.00002336,0.00002322,-0.00000154,-0.0000 0228,-0.00000427,0.00000905,0.00000126,0.00000444,-0.00000236,-0.00000 508,-0.00000725,0.00000081,-0.00001504,-0.00000588,-0.00001716,0.00001 446,0.00000851,0.00000445,-0.00000209,0.00000464,-0.00000170,-0.000002 81,0.00000071,-0.00000287,0.00000119,-0.00000130,0.00000057,-0.0000104 8,-0.00000318,0.00018738,0.00013100,-0.00013147,-0.00007867,-0.0000023 0,0.00004570,-0.00000638,0.00000551,0.00000357,-0.00003583,-0.00001081 ,0.00001651,-0.00001211,-0.00000644,0.00000887,0.00001422,-0.00003808, 0.00001492,0.00000767,0.00002565,0.00000019,-0.00001783,0.00001732,-0. 00001184,0.00000200,0.00000534,0.00001023,-0.00000570,-0.00001510,-0.0 0000382,0.00000382,0.00000689,-0.00000034,-0.00000325,0.00000656,-0.00 000369,0.00000385,-0.00000981,-0.00000404,-0.00000753,-0.00000004,0.00 000033,0.00000005,0.00000901,0.00000657,-0.00000157,0.00000249,-0.0000 0469,-0.00000580,-0.00000154,-0.00000049,0.00000110,-0.00000370,-0.000 00163,0.07957207,-0.07300939,-0.08236523,-0.08610721,0.07203409,-0.000 30869,0.00023511,-0.00023432,0.00001937,-0.00014173,-0.00000530,0.0000 7173,-0.00037121,-0.00000302,0.00018922,0.00017434,0.00024734,0.000574 80,0.00038966,-0.00135487,-0.00115670,-0.00028762,-0.00119195,0.000010 38,-0.00022804,-0.00006957,-0.00002030,0.00007214,-0.00017385,0.000039 72,0.00003634,-0.00001853,-0.00719301,0.00600453,0.00948644,0.01968212 ,-0.00730630,-0.01064625,0.00043543,0.00082185,0.00082827,-0.00020512, 0.00030386,-0.00037718,-0.00005510,-0.00022823,0.00006991,-0.00000801, 0.00001460,0.00002828,0.00012128,0.00016058,-0.00005938,-0.00000047,-0 .00000167,0.00000043,0.00009168,0.00005799,-0.00015403,-0.00002522,0.0 0000151,0.00002951,-0.00000150,-0.00000478,0.00002441,0.00001028,0.000 01904,-0.00000837,0.00000146,0.00000173,-0.00000191,0.00000065,-0.0000 1728,0.00002700,-0.00001610,-0.00000048,0.00001415,0.00000522,0.000000 89,-0.00000108,0.00000901,0.00000916,-0.00002380,-0.00003538,-0.000021 79,0.00002566,0.00000147,0.00000086,0.00002294,0.00000338,0.00000021,- 0.00000741,0.00000367,0.00000248,-0.00000398,-0.00023492,-0.00010693,0 .00015974,0.00011347,-0.00004129,-0.00005118,0.00001255,-0.00000026,0. 00000369,0.00002470,0.00001711,-0.00002360,0.00001145,0.00001018,0.000 00071,-0.00001430,0.00001802,0.00000019,-0.00000731,-0.00001171,0.0000 0223,0.00001220,-0.00001102,0.00000635,-0.00000323,-0.00000369,-0.0000 0868,0.00000393,0.00001045,0.00000336,-0.00000042,0.00000089,-0.000000 97,0.00000132,-0.00000201,0.00000173,-0.00000364,0.00000373,0.00000214 ,0.00000641,-0.00000093,-0.00000089,0.00000063,-0.00000194,-0.00000326 ,0.00000029,-0.00000034,0.00000123,0.00000499,0.00000027,0.00000033,-0 .00000094,0.00000049,-0.00000008,0.13071816,-0.08442385,-0.17439513,-0 .13615622,0.08733168,0.17855288,-0.00020995,-0.00003610,0.00013917,0.0 0008161,0.00011753,0.00045011,0.00012975,0.00011244,-0.00003780,0.0001 5970,0.00011726,0.00004149,0.00004095,-0.00025076,0.00008138,-0.000230 49,-0.00171013,-0.00526819,0.00064493,-0.00046746,-0.00082853,-0.00109 833,0.00041899,-0.00142293,-0.00042286,0.00021594,-0.00019779,-0.14698 584,0.03875433,0.05275970,-0.08164983,0.01984053,0.00981101,0.01434807 ,-0.00256029,0.00143789,-0.00101509,-0.00116942,0.00079005,-0.00018499 ,0.00134998,-0.00006273,-0.00006392,-0.00002907,-0.00000424,0.00051312 ,-0.00007807,-0.00059642,0.00011567,0.00002645,-0.00004476,-0.00007235 ,-0.00020965,0.00037159,0.00004032,-0.00002005,-0.00005123,0.00001000, 0.00001580,-0.00004105,-0.00002464,-0.00000268,0.00002219,0.00000930,0 .00000337,0.00001195,0.00000167,0.00004182,-0.00012454,0.00006192,0.00 000821,-0.00003057,-0.00001875,0.00000003,0.00000360,-0.00000573,0.000 00479,0.00000725,0.00006765,0.00005006,-0.00005076,-0.00000559,-0.0000 0060,-0.00005156,-0.00000276,-0.00000056,0.00001385,-0.00000584,-0.000 00025,0.00001354,-0.00001218,-0.00058289,0.00025783,0.00075482,-0.0001 0100,-0.00022935,-0.00015800,-0.00010392,-0.00005061,-0.00006277,0.000 50162,0.00006250,-0.00002085,0.00004239,-0.00001685,-0.00004215,-0.000 10004,0.00008334,0.00000794,0.00003817,-0.00000633,-0.00002258,0.00002 704,-0.00002222,0.00000249,0.00000388,0.00001572,-0.00001459,-0.000028 25,0.00001016,0.00001413,0.00003058,-0.00003428,-0.00000230,0.00002835 ,0.00000303,0.00001426,-0.00001602,-0.00000328,-0.00001629,-0.00000170 ,-0.00000551,0.00001603,0.00003950,0.00000102,-0.00000850,0.00000875,- 0.00001918,-0.00000893,-0.00000337,0.00000257,0.00000281,-0.00000422,0 .00000042,-0.07015654,0.01881402,0.01237764,-0.00419830,0.00016378,-0. 00345620,0.89873075,0.00010985,-0.00014546,0.00017078,-0.00065613,-0.0 0125730,0.00044766,-0.00011910,-0.00018747,0.00010330,-0.00017193,-0.0 0018459,-0.00002420,0.00030391,0.00036310,-0.00046908,-0.00046754,0.00 149334,0.00063239,0.00001835,0.00013109,0.00009666,0.00128780,-0.00036 086,0.00141691,0.00023611,-0.00028509,0.00012099,0.03687816,-0.1065735 3,-0.07895333,-0.00436298,0.01084143,-0.00277494,-0.00088484,-0.005074 43,-0.00950855,0.00002778,0.00002656,-0.00040420,0.00006756,-0.0003047 0,0.00023125,0.00003232,-0.00001656,-0.00000588,-0.00012651,0.00022070 ,0.00020614,-0.00006410,-0.00000198,0.00000535,0.00010359,0.00003161,- 0.00008968,-0.00003628,0.00000635,0.00002572,-0.00000524,0.00000118,0. 00002113,0.00002759,0.00000047,-0.00000263,-0.00001006,-0.00000416,-0. 00001297,0.00000303,-0.00000330,0.00001465,-0.00001053,-0.00000159,0.0 0001146,0.00000048,0.00000080,-0.00000360,0.00000014,0.00000087,-0.000 00081,-0.00002762,-0.00001592,0.00002679,0.00000344,0.00000014,0.00001 918,-0.00000082,-0.00000028,-0.00000554,0.00000285,0.00000048,-0.00000 561,0.00028606,0.00072010,-0.00045005,-0.00064629,0.00024382,0.0004221 8,0.00006399,-0.00000573,0.00002855,0.00010708,-0.00042563,-0.00008435 ,-0.00000644,-0.00005214,-0.00001166,0.00004271,0.00015168,-0.00010002 ,0.00001183,-0.00002494,0.00001036,0.00000731,-0.00002316,0.00001618,0 .00000022,-0.00000296,-0.00001303,-0.00000003,0.00002478,-0.00000199,- 0.00000028,-0.00002750,0.00003973,-0.00000168,-0.00003036,-0.00000189, -0.00000167,0.00000916,-0.00000427,0.00000129,0.00000871,0.00000289,-0 .00001160,-0.00004376,0.00000208,0.00000634,-0.00001163,0.00002082,0.0 0000096,0.00000619,-0.00000399,-0.00000335,0.00000510,-0.00000237,0.04 315452,0.00067186,-0.00823689,-0.00084305,0.00379616,-0.00059157,-0.08 116355,0.21787586,-0.00014799,0.00014012,0.00049593,0.00009400,0.00097 126,-0.00083256,0.00021608,0.00025019,-0.00012014,-0.00029316,-0.00026 028,-0.00007575,0.00028806,0.00045523,-0.00042078,-0.00073159,-0.00083 873,-0.00090541,-0.00009892,-0.00002102,0.00015262,0.00157132,-0.00195 765,0.00176137,0.00067731,-0.00046474,0.00026087,0.05137866,-0.0772225 3,-0.21392371,-0.04493692,0.00823505,0.01080002,0.00220760,-0.00782276 ,-0.02299739,-0.00001341,-0.00040864,0.00011134,-0.00010022,0.00007745 ,-0.00029844,0.00000719,-0.00004364,-0.00000889,0.00003722,-0.00001370 ,-0.00006074,0.00004783,0.00001758,0.00002476,0.00007691,0.00002852,-0 .00005848,-0.00002514,0.00000269,0.00002059,-0.00000596,0.00000681,0.0 0001898,0.00003141,-0.00000013,-0.00001041,-0.00001412,-0.00000670,-0. 00001294,0.00001373,-0.00000471,0.00001002,-0.00000971,0.00000101,0.00 000440,-0.00000188,0.00000465,-0.00000087,-0.00000175,0.00000081,0.000 00022,-0.00002048,-0.00001582,0.00002192,0.00000347,0.00000274,0.00001 329,-0.00000121,0.00000008,-0.00000362,0.00000200,0.00000174,-0.000000 50,0.00088196,0.00128821,-0.00080830,-0.00118477,0.00017584,-0.0001910 1,0.00014340,0.00011901,0.00019385,0.00019040,-0.00098487,0.00030124,- 0.00001461,-0.00009462,-0.00000390,0.00010591,0.00021700,-0.00014459,0 .00002099,-0.00003708,0.00000871,-0.00000211,-0.00002644,0.00001920,-0 .00000324,-0.00000116,-0.00001389,0.00000646,0.00001849,0.00000206,-0. 00000668,-0.00005202,0.00006886,-0.00000521,-0.00004767,-0.00000676,-0 .00000551,0.00000384,0.00000347,-0.00000352,0.00000928,0.00000375,-0.0 0002493,-0.00008328,0.00000839,0.00001218,-0.00001799,0.00003796,-0.00 000640,0.00000976,-0.00000827,-0.00000326,0.00000767,-0.00000529,0.061 98274,-0.01952478,-0.00230657,-0.00429741,-0.00021175,0.00050895,0.100 32171,0.17228830,0.53134294,-0.00000880,0.00000443,-0.00001730,-0.0000 5376,0.00004479,0.00000860,0.00002240,0.00001591,-0.00000764,-0.000001 15,0.00000156,0.00000200,-0.00000877,-0.00000698,0.00000745,0.00001656 ,0.00003659,0.00012499,-0.00001408,0.00001125,0.00002079,0.00020442,-0 .00011676,-0.00039118,-0.00013059,0.00012180,-0.00002445,-0.00729361,0 .00006691,-0.00096063,-0.00080980,-0.00030772,-0.00300278,-0.00051789, -0.00019650,-0.00062899,0.00002553,0.00003169,-0.00003466,0.00000904,- 0.00004095,-0.00001095,-0.00000058,0.00000626,0.00000403,-0.00001032,0 .00000136,0.00001487,-0.00000364,-0.00000076,0.00000042,0.00000180,0.0 0000519,-0.00000912,-0.00000122,0.00000036,0.00000151,0.00000003,-0.00 000023,0.00000099,0.00000059,0.00000034,-0.00000084,-0.00000002,0.,-0. 00000020,-0.00000083,-0.00000084,0.00000251,-0.00000124,-0.00000001,0. 00000072,0.00000042,-0.00000056,-0.00000002,0.00000048,0.00000005,-0.0 0000002,-0.00000110,-0.00000120,0.00000186,0.00000005,-0.00000002,0.00 000133,0.00000009,-0.00000002,-0.00000022,-0.00000002,0.00000008,-0.00 000032,-0.00011083,-0.00032474,0.00020156,0.00026261,0.00003741,-0.000 38620,-0.00013151,-0.00014293,0.00004407,0.00001957,0.00010372,0.00000 466,-0.00000093,0.00000978,0.00001238,-0.00001552,0.00001242,0.0000075 3,-0.00000038,-0.00000668,0.00000224,-0.00000118,-0.00000075,0.0000011 6,0.00000046,0.00000006,-0.00000129,0.00000048,0.00000091,0.00000094,0 .00000491,0.00000440,-0.00000257,-0.00000153,0.00000154,0.00000054,-0. 00000142,-0.00000287,0.00000199,-0.00000181,-0.00000019,0.00000046,0.0 0000512,-0.00000089,-0.00000278,-0.00000217,0.00000032,-0.00000020,-0. 00000278,0.00000089,0.00000122,-0.00000024,-0.00000047,-0.00000034,0.0 0138927,0.00104376,0.00152796,-0.00007329,0.00022699,-0.00033973,-0.34 992665,0.05315362,0.00049212,0.36314552,0.00000527,-0.00001127,0.00002 191,0.00007714,0.00016078,0.00000403,0.00004023,0.00005055,-0.00001962 ,-0.00001249,-0.00001967,-0.00000396,0.00002590,0.00004524,-0.00003934 ,-0.00009873,-0.00007845,0.00004746,-0.00001187,-0.00002954,0.00002328 ,-0.00003309,-0.00001544,-0.00004698,-0.00001326,-0.00003290,0.0000160 0,0.01420926,-0.00490451,0.00294586,-0.00137462,0.00478480,-0.00303066 ,0.00039651,-0.00042720,0.00048333,-0.00000721,0.00006451,0.00000753,0 .00000276,-0.00000393,0.00000827,0.00000720,-0.00000850,-0.00000332,0. 00000102,-0.00000234,-0.00000558,-0.00000030,-0.00000254,0.00000101,0. 00000189,0.00000748,-0.00000270,0.00000028,0.00000153,0.00000002,0.000 00015,-0.00000167,-0.00000144,-0.00000038,-0.00000153,-0.00000020,0.00 000020,0.00000010,0.00000006,0.00000047,0.00000016,0.00000126,-0.00000 073,-0.00000032,-0.00000054,0.00000041,-0.00000172,-0.00000035,-0.0000 0141,0.00000052,0.00000046,-0.00000021,-0.00000088,0.00000163,-0.00000 014,-0.00000009,0.00000078,-0.00000052,0.00000067,-0.00000038,0.000000 46,-0.00000170,-0.00000041,0.00000094,-0.00011030,-0.00006766,0.000090 32,-0.00000896,-0.00005070,-0.00005524,0.00001421,0.00001338,0.0000180 3,-0.00003121,0.00008972,0.00000143,-0.00001042,-0.00000921,-0.0000018 5,-0.00000650,0.00001069,-0.00000036,-0.00000045,0.00000026,-0.0000000 1,0.00000154,-0.00000079,-0.00000068,-0.00000065,-0.00000092,0.0000012 0,-0.00000140,0.00000166,0.00000088,0.00000320,0.00000114,0.00000031,0 .00000167,-0.00000460,-0.00000399,0.00002123,-0.00002837,0.00000359,-0 .00000293,0.00000090,-0.00000116,0.00000046,0.00000024,0.00000080,0.00 000129,-0.00000052,0.00000108,-0.00000002,-0.00000008,0.00000039,-0.00 000203,-0.00000161,0.00036294,0.00125846,-0.00474472,0.00076757,0.0015 7632,-0.00016237,0.04965930,-0.03973369,-0.01201781,-0.05760476,0.0364 7390,-0.00002848,-0.00004421,0.00001945,-0.00001719,-0.00011383,0.0000 2678,-0.00002797,-0.00002062,0.00001510,-0.00002077,-0.00001169,-0.000 01342,-0.00000750,0.00003548,-0.00000736,-0.00012972,0.00007796,-0.000 01173,-0.00000942,0.00000027,0.00001467,0.00006997,-0.00000069,-0.0001 9726,-0.00025992,-0.00024986,0.00014338,0.02912613,-0.00185700,0.00235 311,-0.00506294,-0.00308002,-0.00240486,0.00106861,0.00024472,0.000377 04,0.00001469,-0.00005504,0.00000454,-0.00002077,0.00001505,0.00002588 ,0.00000210,-0.00000247,0.00000181,-0.00000323,0.00002127,0.00000638,0 .00000297,0.00000023,0.00000430,0.00000834,0.00000323,-0.00001019,0.00 000059,0.00000129,0.00000195,-0.00000132,0.00000019,0.00000266,0.00000 252,0.00000032,-0.00000082,-0.00000183,-0.00000065,-0.00000247,0.00000 088,-0.00000038,0.00000228,-0.00000128,0.00000028,0.00000137,-0.000000 21,0.00000178,0.00000005,0.00000074,-0.00000042,-0.00000052,-0.0000021 1,-0.00000197,0.00000233,0.00000032,-0.00000006,0.00000189,-0.00000027 ,-0.00000014,-0.00000045,-0.00000004,0.00000097,-0.00000019,0.00032768 ,0.00025783,0.00004125,-0.00043263,0.00026046,-0.00047370,-0.00017404, -0.00017085,-0.00010483,0.00005952,0.00012631,-0.00005609,-0.00000436, 0.00001249,0.00004161,0.00001467,0.00015348,-0.00012776,0.00001776,-0. 00002539,0.00000614,-0.00001138,-0.00001089,0.00001094,0.00000262,0.00 000248,-0.00000169,-0.00000089,0.00000482,-0.00000376,-0.00000399,-0.0 0002813,0.00004085,0.00000141,-0.00002678,-0.00000302,0.00000070,-0.00 000092,0.00001002,-0.00000090,0.00000764,0.00000190,-0.00000940,-0.000 03667,0.00000118,0.00000367,-0.00001123,0.00001855,-0.00000573,0.00000 561,-0.00000185,-0.00000178,0.00000592,-0.00000182,0.00043596,-0.00431 968,-0.00577440,0.00104533,-0.00058929,0.00107875,-0.00626029,-0.01098 028,-0.05194965,-0.00369517,0.01242956,0.04775378,0.00031159,0.0000743 6,-0.00019429,-0.00019919,-0.00025532,-0.00058933,-0.00030810,-0.00030 448,0.00013341,0.00017453,0.00021290,0.00005784,-0.00053799,-0.0003633 9,0.00054962,0.00020604,0.00006057,0.00076058,-0.00001280,0.00002223,0 .00002061,-0.00093638,0.00081101,-0.00044619,-0.00001037,0.00008579,-0 .00014584,0.01192512,-0.01850658,-0.03912814,-0.23234648,0.04655524,0. 04484308,0.00024623,0.00108052,0.00513437,0.00000854,0.00006639,-0.000 03252,0.00000145,-0.00008520,-0.00002360,-0.00000130,0.00002883,-0.000 01567,-0.00002918,0.00002966,0.00002639,-0.00001446,0.00000051,-0.0000 0916,-0.00000886,0.00001304,-0.00005311,0.00000543,-0.00000738,0.00000 289,-0.00000154,0.00000087,0.00001063,-0.00000595,0.00000683,-0.000023 78,0.00000239,0.00000331,0.00000354,-0.00000777,-0.00000291,0.00001205 ,-0.00000489,0.00000003,0.00000885,0.00000452,0.00000499,0.00000140,0. 00001075,-0.00000543,-0.00000722,-0.00000488,-0.00000216,-0.00000233,- 0.00000063,-0.00000129,0.00000419,0.00000186,0.00000033,-0.00000097,0. 00000102,0.00000240,-0.00000093,-0.00049607,-0.00010226,0.00024245,0.0 0016319,0.00012658,-0.00046667,0.00002733,-0.00001687,0.00001282,-0.00 017545,0.00004644,-0.00013581,0.00002217,0.00007352,0.00004123,-0.0000 2920,-0.00004511,0.00004610,-0.00000981,0.00001100,0.00000357,0.000013 52,-0.00000774,-0.00000047,-0.00000309,-0.00000790,-0.00000689,-0.0000 0046,0.00001108,-0.00000655,0.00000396,0.00002070,-0.00002328,0.000001 79,0.00001105,0.00000613,-0.00000054,0.00000659,-0.00000216,0.00000526 ,-0.00000288,-0.00000215,0.00000715,0.00001629,-0.00000294,-0.00000226 ,0.00000259,-0.00000825,0.00000544,-0.00000309,0.00000314,0.00000024,- 0.00000079,0.00000252,-0.00850916,0.03461541,0.05996999,0.00001754,-0. 00225606,-0.00426250,-0.26748669,-0.03925891,-0.16096983,-0.00577358,- 0.00625027,-0.01597399,0.59226444,-0.00011745,0.00000682,-0.00023812,- 0.00044842,-0.00071778,0.00088227,0.00002206,-0.00020614,0.00009366,0. 00000855,0.00001791,-0.00003679,0.00015420,0.00006179,-0.00022060,-0.0 0013126,-0.00018153,-0.00130779,0.00016478,-0.00012017,-0.00022719,-0. 00003882,0.00012107,0.00099248,0.00002659,-0.00010395,0.00004011,0.007 51846,-0.00329719,-0.03076989,0.05456719,-0.08936387,-0.04623925,0.002 96553,0.00055591,-0.00019568,-0.00026046,-0.00034890,0.00026207,-0.000 07329,0.00044567,0.00003598,-0.00002023,-0.00000828,0.00000728,0.00014 215,-0.00000913,-0.00014569,0.00003586,0.00000549,-0.00000683,-0.00003 729,-0.00005676,0.00010144,0.00001129,-0.00000459,-0.00001967,0.000002 68,0.00000330,-0.00001382,-0.00000234,-0.00000298,0.00000892,0.0000019 4,-0.00000065,0.00000033,0.00000014,0.00000988,-0.00003033,0.00001695, 0.00000255,-0.00000909,-0.00000572,-0.00000016,0.00000058,-0.00000215, 0.00000306,0.00000386,0.00002059,0.00001399,-0.00001552,-0.00000214,-0 .00000036,-0.00001529,-0.00000043,-0.00000016,0.00000374,-0.00000179,0 .00000012,0.00000370,0.00025604,0.00015880,-0.00017776,-0.00028574,0.0 0009246,-0.00005192,-0.00001317,-0.00003598,-0.00001739,-0.00006658,0. 00001012,0.00002395,0.00000370,0.00000520,0.00001210,-0.00000694,0.000 00126,-0.00004277,-0.00000920,-0.00004263,-0.00000383,0.00000801,0.000 00431,0.00001136,0.00000019,0.00000534,0.00000572,0.00001615,-0.000003 65,0.00001534,-0.00000414,-0.00001059,0.00001642,-0.00000153,-0.000007 13,-0.00000360,0.00000050,0.00000607,-0.00000379,0.00000022,0.00000224 ,0.00000021,-0.00000013,0.00000013,-0.00000700,0.00000032,-0.00000114, 0.00000178,0.00000084,0.00000096,0.00000048,0.00000012,0.00000148,0.00 000044,0.00814235,-0.00759391,-0.03930189,-0.00116055,0.00237943,-0.00 196585,-0.04415344,-0.07779109,-0.06077796,0.00399077,0.00168547,0.006 66747,-0.03510456,0.26111599,-0.00001355,0.00001529,0.00011763,0.00014 905,-0.00010774,-0.00025185,0.00000101,0.00012005,-0.00004725,0.000018 48,-0.00000328,-0.00002970,0.00015966,0.00003147,0.00002742,-0.0003577 0,-0.00070378,-0.00243563,0.00036877,-0.00022069,-0.00044842,-0.000263 90,0.00037048,-0.00000683,-0.00021499,0.00009053,-0.00006451,0.0159855 2,-0.04053903,-0.06883213,0.05362006,-0.04527194,-0.13600663,0.0066895 6,-0.00061833,0.00341634,-0.00066750,-0.00067727,0.00065467,-0.0001623 2,0.00092040,0.00009626,-0.00002366,-0.00001289,0.00000419,0.00028967, -0.00006102,-0.00031763,0.00005953,0.00001852,-0.00002157,-0.00007575, -0.00012132,0.00022709,0.00003064,-0.00001230,-0.00003500,0.00000597,0 .00000851,-0.00002756,-0.00001879,-0.00000309,0.00001810,0.00000554,0. 00000169,0.00000855,-0.00000050,0.00002268,-0.00007003,0.00003546,0.00 000432,-0.00002047,-0.00001080,-0.00000028,0.00000386,-0.00000457,0.00 000223,0.00000503,0.00004345,0.00003304,-0.00003689,-0.00000399,-0.000 00053,-0.00003397,-0.00000143,-0.00000017,0.00000918,-0.00000405,-0.00 000008,0.00000882,0.00001659,-0.00023577,0.00014798,0.00027052,0.00009 298,-0.00004636,-0.00005597,-0.00003313,-0.00004793,-0.00013157,0.0002 1781,-0.00008430,-0.00000404,0.00003274,0.00000559,-0.00001473,-0.0000 6601,0.00002138,-0.00000420,0.00003362,-0.00000861,-0.00001729,0.00001 895,-0.00001093,0.00000764,0.00000581,0.00001931,-0.00001385,-0.000020 52,-0.00001923,-0.00000483,0.00000380,-0.00002292,0.00000335,0.0000124 9,0.00000413,-0.00000116,0.00000048,0.00000382,-0.00000020,-0.00000130 ,0.00000366,0.00000407,0.00002573,-0.00000010,-0.00000377,0.00000404,- 0.00001133,-0.00000168,-0.00000310,0.00000126,0.00000213,-0.00000218,0 .00000170,0.00957683,-0.03259702,-0.05431822,-0.00321703,-0.00251021,- 0.00293739,-0.17182403,-0.05780146,-0.24490536,0.00693605,0.00299683,0 .00802524,0.09423367,0.29729660,0.78846051,-0.00000868,0.00001657,0.00 000025,-0.00000473,0.00000126,-0.00001391,0.00001252,-0.00000846,-0.00 000996,0.00001853,0.00002334,-0.00001022,-0.00001270,-0.00003621,0.000 00220,0.00005569,-0.00024311,-0.00045332,0.00005192,-0.00004889,-0.000 08063,-0.00006829,0.00005987,-0.00005620,-0.00002814,0.00004326,-0.000 02551,-0.00274815,-0.00135716,-0.00634106,0.00241597,0.01271029,0.0292 9042,0.00131856,0.00022325,0.00063325,-0.00007925,-0.00010234,0.000061 48,-0.00001954,0.00011960,-0.00005358,-0.00000886,-0.00000161,-0.00000 056,0.00004779,-0.00001924,-0.00006915,0.00001698,0.00000418,-0.000003 14,-0.00000530,-0.00001959,0.00003374,0.00000465,-0.00000135,-0.000004 32,0.00000095,0.00000143,-0.00000384,-0.00000323,-0.00000054,0.0000018 9,0.00000069,0.00000027,0.00000119,0.00000062,0.00000402,-0.00001152,0 .00000577,0.00000090,-0.00000271,-0.00000177,0.00000025,0.00000026,-0. 00000048,0.00000038,0.00000040,0.00000641,0.00000435,-0.00000433,-0.00 000046,0.00000016,-0.00000479,-0.00000049,-0.00000003,0.00000136,-0.00 000058,-0.00000012,0.00000137,-0.00003525,-0.00007601,0.00005120,0.000 09353,-0.00000737,-0.00001195,0.00000191,-0.00000390,-0.00000064,-0.00 002608,0.00004116,-0.00001246,-0.00000011,0.00000643,-0.00000184,-0.00 000513,-0.00002525,0.00001639,0.00000006,0.00000674,-0.00000058,-0.000 00131,0.00000341,-0.00000315,0.00000006,0.00000024,0.00000193,-0.00000 208,-0.00000331,-0.00000049,0.00000110,0.00000493,-0.00000652,-0.00000 020,0.00000463,0.00000081,0.00000130,-0.00000157,-0.00000047,-0.000001 89,-0.00000097,-0.00000061,0.00000191,0.00000773,-0.00000011,-0.000001 04,0.00000147,-0.00000350,-0.00000055,-0.00000084,0.00000045,0.0000005 1,-0.00000067,0.00000041,-0.00790974,0.00166122,-0.00008852,0.00094592 ,0.00069278,0.00096420,0.01077956,-0.00886382,-0.01460356,-0.00008969, -0.00004227,0.00077424,-0.05671507,0.00735449,0.00390946,0.05292766,-0 .00000253,0.00004150,-0.00001849,0.00003666,0.00005938,-0.00016868,0.0 0000055,0.00002499,-0.00000983,0.00000299,-0.00000538,-0.00000751,0.00 002910,0.00003710,-0.00002338,-0.00001791,-0.00026858,-0.00008219,-0.0 0002759,-0.00002443,0.00000490,-0.00009828,-0.00004061,-0.00002441,-0. 00003058,-0.00001289,-0.00000186,0.00028003,0.00562719,-0.00213811,-0. 00168918,-0.00589191,-0.00555959,0.00023453,0.00096930,-0.00035450,0.0 0000881,-0.00001083,0.00007045,-0.00003199,0.00004896,-0.00005272,-0.0 0000186,-0.00000412,-0.00000459,0.00002404,-0.00004331,-0.00004100,0.0 0001421,0.00000173,0.00000429,-0.00000974,-0.00000047,0.00000941,0.000 00363,0.00000104,-0.00000092,0.00000048,-0.00000028,-0.00000265,-0.000 00215,-0.00000125,0.00000360,0.00000001,-0.00000007,0.00000079,0.00000 186,0.00000010,-0.00000107,0.00000023,0.00000003,-0.00000207,-0.000000 17,-0.00000096,0.00000032,-0.00000176,0.00000048,0.00000033,0.00000288 ,0.00000070,-0.00000168,-0.00000022,0.00000035,-0.00000172,-0.00000037 ,0.00000019,0.00000055,-0.00000028,-0.00000077,0.00000057,0.00002682,0 .00000957,0.00001312,0.00001593,0.00001792,-0.00000013,-0.00000577,-0. 00000293,-0.00000304,-0.00001595,0.00001599,-0.00001252,0.00000008,0.0 0000415,0.00000426,0.00000395,0.00000264,0.00000410,0.00000340,0.00000 703,0.00000079,-0.00000407,0.00000243,-0.00000259,0.00000079,0.0000000 2,0.00000125,-0.00000412,-0.00000316,-0.00000250,0.00000237,0.00000050 ,-0.00000037,0.00000043,0.00000097,-0.00000048,-0.00000207,-0.00000214 ,0.00000063,0.00000001,-0.00000012,0.00000068,-0.00000043,-0.00000085, 0.00000262,0.00000038,0.00000071,-0.00000053,-0.00000121,-0.00000030,0 .00000022,0.00000015,-0.00000112,-0.00000070,0.00211795,0.00195788,-0. 00056958,-0.00008829,0.00153876,-0.00085967,0.00158811,-0.00075374,0.0 0072964,-0.00052444,-0.00203477,0.00082156,0.01096834,-0.08717812,-0.1 3086688,-0.01115975,0.08781722,0.00001473,-0.00001681,0.00001984,-0.00 002454,-0.00005324,0.00008603,-0.00001560,-0.00001399,0.00001113,0.,-0 .00000739,0.00000526,-0.00001820,-0.00001339,0.00000844,-0.00001738,0. 00002610,-0.00038089,0.00006806,-0.00003991,-0.00007095,-0.00002542,0. 00006781,-0.00006172,-0.00000611,0.00003207,-0.00001185,-0.00285567,-0 .00280879,-0.00033009,-0.00142499,-0.00058340,-0.00531227,0.00060469,- 0.00033640,0.00076041,-0.00012576,-0.00013559,0.00007538,-0.00003293,0 .00012827,0.00003235,-0.00000287,-0.00000156,-0.00000022,0.00004133,0. 00002788,-0.00004110,0.00000300,0.00000265,-0.00000475,0.00000043,-0.0 0001785,0.00002364,0.00000106,-0.00000273,-0.00000324,0.00000034,0.000 00222,-0.00000103,0.00000009,0.00000041,-0.00000138,-0.00000023,0.0000 0013,0.,-0.00000113,0.00000394,-0.00000995,0.00000513,0.00000079,-0.00 000119,-0.00000157,0.00000102,0.00000036,0.00000085,-0.00000016,0.0000 0006,0.00000440,0.00000425,-0.00000317,-0.00000040,-0.00000036,-0.0000 0347,-0.00000021,-0.00000014,0.00000084,-0.00000026,0.00000074,0.00000 093,-0.00003940,-0.00006803,0.00001523,0.00004311,-0.00001492,-0.00001 250,0.00000073,-0.00000263,-0.00000078,-0.00000380,0.00002404,-0.00000 248,0.00000093,0.00000162,-0.00000317,-0.00000729,-0.00001083,0.000005 37,-0.00000375,-0.00000415,-0.00000096,0.00000309,-0.00000013,0.000000 86,-0.00000015,0.00000021,0.00000003,0.00000294,0.00000108,0.00000194, -0.00000127,0.00000187,-0.00000426,0.00000005,0.00000167,0.00000157,0. 00000146,0.00000176,-0.00000055,-0.00000035,-0.00000021,-0.00000078,0. 00000201,0.00000362,-0.00000121,-0.00000063,0.00000076,-0.00000156,0.0 0000085,-0.00000037,0.00000057,0.00000015,0.00000034,0.00000105,0.0007 5840,-0.00063716,0.00134695,-0.00020762,-0.00078314,0.00031115,0.00752 405,-0.00329045,-0.00521866,-0.00024289,0.00101676,-0.00043935,0.01199 179,-0.13178493,-0.30246292,-0.01278325,0.13834848,0.31303667,0.000094 44,0.00017740,-0.00029816,-0.00023847,-0.00038449,-0.00011422,-0.00001 807,-0.00025811,-0.00013584,-0.00017505,0.00005060,0.00002760,-0.00038 611,0.00005173,-0.00008597,-0.00008478,0.00018958,0.00121881,-0.000321 45,0.00017832,0.00044930,0.00086002,-0.00062665,0.00131766,0.00022950, -0.00045648,0.00022363,0.01279930,0.00221914,0.00908403,-0.13663590,0. 00289337,-0.01919616,-0.00194185,-0.00127790,-0.00585895,0.00048716,0. 00043380,-0.00060890,0.00008346,-0.00073959,-0.00019849,0.00003470,-0. 00000196,-0.00001535,-0.00022643,0.00011933,0.00026978,-0.00002795,-0. 00000382,0.00002785,0.00012881,0.00012584,-0.00025675,-0.00002851,0.00 001673,0.00004206,-0.00001151,-0.00000807,0.00003777,0.00002597,0.0000 0106,-0.00002717,-0.00001728,-0.00000184,-0.00001560,0.00000529,-0.000 01825,0.00007147,-0.00003813,-0.00000174,0.00002293,0.00001083,0.00000 886,-0.00000123,0.00000808,-0.00000837,-0.00000642,-0.00004997,-0.0000 3843,0.00004588,0.00000484,0.00000022,0.00004086,-0.00000227,0.0000002 7,-0.00001167,0.00000483,0.00000317,-0.00000893,0.00040267,0.00077848, -0.00039654,-0.00079422,0.00013350,0.00024632,-0.00002882,0.00001232,- 0.00002592,0.00020279,-0.00031943,0.00009802,-0.00000843,-0.00005796,- 0.00000978,0.00005411,0.00025943,-0.00020356,0.00000560,-0.00006579,0. 00001792,0.00001479,-0.00003899,0.00003549,-0.00000011,-0.00000189,-0. 00001729,0.00001601,0.00003443,-0.00001370,-0.00001041,-0.00005694,0.0 0005914,0.00000333,-0.00005252,0.00000492,-0.00000600,0.00002468,0.000 00548,0.00000225,0.00001280,0.00000468,-0.00001958,-0.00006950,0.00000 221,0.00000942,-0.00002153,0.00003615,-0.00000287,0.00001114,-0.000006 34,-0.00000284,0.00001012,-0.00000448,-0.00239928,-0.00897138,-0.02045 001,0.00101733,0.00036532,0.00150229,0.00072385,0.00231085,0.00537820, 0.00036545,0.00017923,-0.00017331,-0.02953717,0.00121375,-0.00545242,0 .00169521,-0.00052738,-0.00033290,0.45864374,-0.00007362,-0.00001980,- 0.00000965,-0.00027722,0.00019406,-0.00052906,0.00000570,-0.00009526,0 .00004795,0.00012781,0.00023388,-0.00021944,0.00014506,-0.00024246,0.0 0034481,0.00001420,-0.00009351,0.00005887,-0.00000829,-0.00002751,0.00 002478,-0.00056639,0.00010123,-0.00080802,-0.00017326,0.00007269,-0.00 003908,-0.00119114,0.00383219,-0.00453267,0.00160105,-0.06634877,-0.01 872524,0.00051605,0.00211287,-0.00030716,-0.00001450,0.00005799,-0.000 03804,0.00001392,-0.00002899,-0.00001330,0.00000352,-0.00000852,-0.000 00355,0.00000008,-0.00001859,-0.00000374,-0.00000193,-0.00000355,-0.00 000104,0.00000359,0.00000241,-0.00000313,-0.00000268,-0.00000466,0.000 00419,0.00000193,0.00000140,0.00000308,-0.00000143,0.00000865,-0.00000 127,0.00000424,0.00000242,0.00000293,0.00000029,-0.00000099,-0.0000024 3,-0.00000002,-0.00000023,0.00000117,0.00000017,-0.00000218,-0.0000007 0,0.00000071,-0.00000125,-0.00000353,-0.00000063,0.00000024,0.00000127 ,-0.00000048,-0.00000020,0.00000132,0.00000057,0.00000040,-0.00000032, 0.00000046,-0.00000055,-0.00000051,-0.00010531,-0.00019729,0.00010233, 0.00018998,-0.00006718,-0.00011332,-0.00001977,-0.00000361,-0.00001030 ,0.00001146,0.00014887,-0.00005377,0.00000583,0.00002010,0.00000980,-0 .00000762,-0.00001008,0.00004315,0.00000950,0.00001170,0.00000306,-0.0 0000256,0.00000238,-0.00000653,-0.00000311,-0.00000216,-0.00000486,-0. 00000769,-0.00000283,0.00000518,0.00001137,0.00001622,-0.00000442,0.00 000041,0.00000769,-0.00000044,0.00000202,-0.00000663,-0.00000346,-0.00 000337,-0.00000232,-0.00000441,0.00000351,0.00000466,0.00000435,-0.000 00051,0.00000319,-0.00000383,-0.00000186,-0.00000106,0.00000119,0.0000 0027,-0.00000368,-0.00000234,-0.01048684,-0.00567388,0.00130801,0.0001 6796,-0.00170296,0.00077171,0.00384644,-0.00063544,-0.00276238,0.00053 917,0.00157368,0.00013726,0.00604260,-0.00021931,0.01046549,-0.0002496 6,-0.00107898,0.00010921,-0.01755314,0.49809120,0.00002063,0.00008186, -0.00014527,-0.00015971,-0.00025458,-0.00021267,-0.00000272,-0.0001261 3,-0.00004205,0.00002175,0.00009907,-0.00035843,-0.00020267,-0.0000214 5,-0.00005980,0.00008800,0.00012135,0.00058609,-0.00011747,0.00006978, 0.00015531,0.00039499,-0.00020017,0.00069238,0.00007473,-0.00019724,0. 00009173,0.00088249,-0.00382747,-0.00216128,-0.01847303,-0.01770875,-0 .10256456,-0.00114419,-0.00110216,-0.00077229,0.00020654,0.00015175,-0 .00024814,0.00004061,-0.00030244,-0.00008298,0.00000509,0.00000267,-0. 00000445,-0.00008464,0.00005522,0.00009459,-0.00001301,-0.00000133,0.0 0000699,0.00004685,0.00004903,-0.00010791,-0.00001139,0.00000235,0.000 01557,-0.00000558,-0.00000199,0.00001821,0.00000870,0.00000285,-0.0000 1412,-0.00000473,-0.00000068,-0.00000575,0.00000201,-0.00000782,0.0000 2558,-0.00001469,-0.00000175,0.00001187,0.00000438,0.00000204,-0.00000 198,0.00000416,-0.00000133,-0.00000577,-0.00001955,-0.00001483,0.00001 595,0.00000134,-0.00000065,0.00001697,0.00000093,0.00000025,-0.0000046 4,0.00000185,0.00000194,-0.00000381,0.00015858,0.00034750,-0.00012981, -0.00034801,0.00007850,0.00012394,-0.00001955,-0.00001285,-0.00002754, 0.00009438,-0.00009129,0.00002440,-0.00000185,-0.00002035,-0.00000446, 0.00001703,0.00011619,-0.00009708,0.00000547,-0.00002719,0.00000578,0. 00000607,-0.00001931,0.00001549,-0.00000181,-0.00000120,-0.00000979,0. 00000560,0.00001777,-0.00000890,-0.00000535,-0.00002527,0.00002712,0.0 0000113,-0.00002429,0.00000262,-0.00000304,0.00001433,0.00000077,0.000 00170,0.00000589,0.00000080,-0.00000865,-0.00002929,0.00000016,0.00000 367,-0.00001050,0.00001634,-0.00000029,0.00000499,-0.00000311,-0.00000 148,0.00000477,-0.00000180,-0.02339260,0.00095856,-0.01226488,0.001249 51,0.00105612,0.00028070,0.00752530,-0.00270599,-0.00159433,0.00057711 ,-0.00014072,0.00168670,0.00385074,0.00902610,0.01524668,0.00043409,-0 .00000752,-0.00102392,-0.04385903,0.00654449,0.49744585,0.00008034,-0. 00009901,0.00012475,0.00007891,-0.00001042,0.00006578,-0.00001701,0.00 007615,0.00006581,-0.00009264,-0.00027223,-0.00004260,0.00005572,0.000 28563,-0.00050946,-0.00005239,-0.00002301,-0.00018945,0.00003580,-0.00 001310,-0.00006184,-0.00007470,0.00004851,-0.00007745,-0.00001841,0.00 004692,-0.00002140,0.00008006,0.00039865,0.00104804,-0.03915650,0.0138 7736,0.01761629,0.00037451,0.00008037,0.00043092,-0.00006344,-0.000049 30,0.00009303,-0.00001113,0.00010262,0.00003525,-0.00000419,-0.0000019 1,0.00000106,0.00003583,-0.00002391,-0.00003019,0.00000195,-0.00000030 ,-0.00000424,-0.00002208,-0.00000972,0.00004004,0.00000971,0.00000856, -0.00000908,-0.00000095,-0.00000318,-0.00001218,-0.00000769,-0.0000115 6,0.00000522,-0.00000123,-0.00000319,-0.00000168,0.00000167,0.00000324 ,-0.00001006,0.00000561,-0.00000107,-0.00000479,-0.00000247,-0.0000057 3,-0.00000278,-0.00000593,0.00000501,0.00000569,0.00000965,0.00000379, -0.00000529,-0.00000091,-0.00000011,-0.00000567,-0.00000017,0.00000016 ,0.00000155,-0.00000123,-0.00000314,0.00000048,-0.00000814,-0.00005548 ,-0.00000045,0.00006730,-0.00000787,-0.00003032,0.00000557,0.00000284, 0.00000824,-0.00003475,0.00001589,-0.00000258,-0.00000102,0.00000478,0 .00000242,-0.00000340,-0.00003458,0.00002237,-0.00000150,0.00001007,-0 .00000221,-0.00000351,0.00000693,-0.00000460,0.00000090,0.00000114,0.0 0000438,-0.00000193,-0.00000773,0.00000007,-0.00000044,0.00000517,-0.0 0000742,-0.00000040,0.00000655,-0.00000045,0.00000139,-0.00000257,-0.0 0000064,-0.00000092,-0.00000143,-0.00000008,0.00000198,0.00000883,0.00 000029,-0.00000121,0.00000258,-0.00000457,-0.00000029,-0.00000136,0.00 000074,0.00000051,-0.00000118,0.00000052,-0.00147310,-0.00022701,-0.00 136557,-0.00224077,0.00038985,-0.00007485,-0.00199130,0.00088139,0.001 08468,-0.00031021,-0.00007373,-0.00031751,-0.00216301,-0.00175725,-0.0 0434823,-0.00000973,0.00000863,0.00006899,-0.12908742,0.02927217,0.045 97899,0.52219990,0.00009986,-0.00002912,0.00000091,-0.00001759,0.00002 529,-0.00000108,-0.00000491,0.00008589,0.00005376,-0.00003797,-0.00059 197,0.00009894,-0.00042382,0.00057842,-0.00091800,-0.00002986,-0.00004 205,-0.00006858,0.00000302,-0.00002531,-0.00003590,-0.00008187,0.00000 872,-0.00007455,-0.00004876,0.00002634,-0.00001466,-0.00071453,-0.0002 2409,-0.00014645,-0.00245211,0.00119985,0.00248878,0.00013658,0.000089 51,0.00034597,0.00003117,0.00006512,0.00004972,-0.00000532,0.00002770, 0.00001031,-0.00001120,-0.00000842,-0.00000462,0.00002526,-0.00002191, -0.00002351,0.00000237,-0.00000392,-0.00000290,-0.00001245,0.00000479, 0.00002366,0.00001155,0.00001831,-0.00001176,-0.00000329,-0.00000907,- 0.00001763,-0.00000545,-0.00002770,0.00001366,-0.00000552,-0.00000463, -0.00000492,0.00000379,0.00000757,-0.00000240,0.00000213,-0.00000255,- 0.00000644,-0.00000057,-0.00000883,-0.00000325,-0.00001097,0.00000922, 0.00000872,0.00000709,0.00000062,-0.00000005,-0.00000084,-0.00000068,- 0.00000289,-0.00000251,0.00000029,0.00000027,-0.00000083,-0.00000661,- 0.00000138,0.00005097,-0.00003100,0.00000160,0.00003626,-0.00001664,-0 .00000978,-0.00000290,0.00000317,0.00000307,-0.00002965,0.00002560,0.0 0000099,-0.00000452,0.00000196,0.00000320,0.00000291,-0.00003141,0.000 02045,0.00000373,0.00001180,0.00000191,-0.00000656,0.00000811,-0.00000 663,0.00000128,0.00000133,0.00000458,-0.00000170,-0.00000671,-0.000002 71,0.00000155,0.00000610,-0.00000466,-0.00000135,0.00000602,-0.0000012 7,0.00000293,-0.00000320,-0.00000282,-0.00000381,-0.00000062,-0.000000 43,0.00000061,0.00000884,0.00000265,-0.00000115,0.00000204,-0.00000406 ,-0.00000246,-0.00000113,0.,0.00000085,-0.00000187,-0.00000083,-0.0005 6607,0.00058868,0.00097246,-0.00044707,0.00031717,-0.00023848,-0.00050 446,0.00033986,-0.00031480,-0.00007707,0.00000050,-0.00016439,-0.00036 041,-0.00020181,-0.00115458,-0.00003119,-0.00014705,0.00009944,0.03564 449,-0.09228125,-0.02870502,0.02786893,0.55984187,-0.00012712,0.000033 11,0.00004097,0.00000136,0.00008812,-0.00005749,-0.00019332,0.00013619 ,0.00050714,0.00028200,-0.00049040,-0.00016448,0.00014096,-0.00023596, 0.00029587,0.00005548,-0.00001230,-0.00019241,0.00004520,-0.00001481,- 0.00004312,-0.00008834,0.00010564,-0.00019709,0.00001169,0.00006711,-0 .00003061,-0.00131927,0.00028231,-0.00034410,-0.01589073,0.00729651,0. 00998476,0.00031718,0.00020717,0.00081070,-0.00010979,-0.00012596,0.00 006503,-0.00001872,0.00010718,0.00000884,-0.00000476,0.00000424,0.0000 0329,0.00002241,-0.00000458,-0.00003209,0.00000473,0.00000436,-0.00000 347,-0.00000714,-0.00002174,0.00000828,-0.00000005,-0.00000892,0.00000 258,0.00000252,0.00000554,0.00000639,-0.00000361,0.00001188,-0.0000116 2,0.00000551,0.00000317,0.00000447,-0.00000625,-0.00000164,-0.00000799 ,0.00000442,0.00000209,0.00000320,-0.00000059,0.00000501,0.00000179,0. 00001015,-0.00000721,-0.00000692,0.00000124,0.00000400,-0.00000540,-0. 00000028,0.00000018,-0.00000283,0.00000172,-0.00000021,0.00000112,0.00 000018,0.00000372,0.00000169,-0.00011376,-0.00014890,0.00006847,0.0001 2777,-0.00002450,-0.00003928,0.00001154,0.00000047,0.00000580,-0.00000 888,0.00002990,-0.00001438,0.00000538,0.00000873,-0.00000173,-0.000013 25,-0.00002072,0.00002042,-0.00000604,0.00000540,-0.00000840,0.0000024 4,-0.00000011,-0.00000044,0.00000015,-0.00000005,0.00000082,-0.0000025 1,-0.00000141,-0.00000158,-0.00000047,0.00000581,-0.00000974,0.0000004 9,0.00000403,0.00000120,-0.00000293,0.00000033,0.00000213,0.00000429,- 0.00000145,0.00000016,0.00000326,0.00000669,-0.00000305,-0.00000110,0. 00000152,-0.00000302,0.00000337,-0.00000081,0.00000088,-0.00000012,-0. 00000016,0.00000110,-0.00179694,0.00099307,0.00150976,-0.00201710,-0.0 0001540,-0.00024522,-0.00163161,0.00012394,0.00009649,-0.00026845,-0.0 0013376,-0.00036384,-0.00158854,-0.00160534,-0.00316336,-0.00004153,0. 00013173,0.00002722,0.05682170,-0.02934518,-0.11991812,0.04511805,-0.0 1976625,0.54981780,-0.00001053,-0.00001317,0.00001826,0.00000203,0.000 03778,-0.00000652,0.00001658,0.00002464,-0.00001767,-0.00002359,0.0000 3292,-0.00003738,0.00003198,0.00000825,0.00001010,0.00000220,-0.000022 80,-0.00011518,0.00002787,-0.00001648,-0.00003982,-0.00007730,0.000050 74,-0.00010865,-0.00002021,0.00004038,-0.00002165,-0.00054290,-0.00001 235,-0.00036236,-0.00437867,0.00250621,0.00383116,0.00021430,0.0001256 8,0.00047081,-0.00003834,-0.00003019,0.00005629,-0.00000813,0.00006408 ,0.00001527,-0.00000196,-0.00000022,0.00000161,0.00001866,-0.00001243, -0.00002270,0.00000262,0.00000006,-0.00000191,-0.00001208,-0.00001136, 0.00002652,0.00000334,-0.00000070,-0.00000390,0.00000099,0.00000034,-0 .00000454,-0.00000307,-0.00000087,0.00000315,0.00000117,0.,0.00000121, 0.00000009,0.00000203,-0.00000686,0.00000339,0.00000006,-0.00000301,-0 .00000105,-0.00000106,0.00000020,-0.00000176,0.00000062,0.00000162,0.0 0000488,0.00000356,-0.00000409,-0.00000040,0.00000003,-0.00000403,-0.0 0000005,-0.00000006,0.00000116,-0.00000053,-0.00000052,0.00000084,-0.0 0002451,-0.00006367,0.00003260,0.00006833,-0.00001311,-0.00002213,0.00 000333,0.00000053,0.00000376,-0.00002038,0.00002407,-0.00000647,0.0000 0024,0.00000448,0.00000098,-0.00000375,-0.00002558,0.00002020,0.000000 02,0.00000668,-0.00000122,-0.00000193,0.00000433,-0.00000390,0.0000000 8,0.00000021,0.00000183,-0.00000171,-0.00000405,0.00000135,0.00000131, 0.00000551,-0.00000529,-0.00000045,0.00000524,-0.00000073,0.00000075,- 0.00000286,-0.00000070,-0.00000070,-0.00000122,-0.00000041,0.00000180, 0.00000661,0.00000021,-0.00000087,0.00000231,-0.00000362,-0.00000008,- 0.00000113,0.00000058,0.00000030,-0.00000116,0.00000031,0.00088350,0.0 0044417,0.00145102,0.00006530,0.00001067,0.00014501,-0.00082654,0.0002 0912,0.00013152,-0.00007615,-0.00007211,-0.00013989,0.00009030,-0.0007 1407,-0.00153817,-0.00003674,0.00003241,0.00005008,-0.02052784,-0.0041 8373,-0.01389403,-0.25077887,-0.02493381,-0.11062927,0.27364963,-0.000 02501,0.00000874,-0.00000289,-0.00001166,0.00000457,-0.00000772,-0.000 00624,-0.00001057,-0.00000921,0.00002679,0.00011199,-0.00003671,0.0000 5083,-0.00011198,0.00022286,-0.00000048,0.00000727,-0.00000363,0.00000 119,0.00000173,0.00000231,0.00001096,0.00000097,0.00001141,0.00000552, -0.00000581,0.00000256,0.00013254,0.00026601,0.00011290,0.00274505,-0. 00122186,-0.00194480,0.00000187,-0.00000623,-0.00004890,-0.00001224,-0 .00001987,-0.00000074,-0.00000168,0.00000595,0.00000182,0.00000279,0.0 0000182,0.00000141,-0.00000390,0.00000337,0.00000179,-0.00000027,0.000 00099,0.00000016,0.00000059,-0.00000362,-0.00000215,-0.00000081,-0.000 00478,0.00000212,0.00000113,0.00000208,0.00000321,0.00000017,0.0000074 8,-0.00000172,0.00000127,0.00000081,0.00000118,-0.00000002,0.00000024, -0.00000065,-0.00000023,0.00000058,0.00000069,-0.00000041,0.00000114,0 .00000070,0.00000263,-0.00000213,-0.00000097,-0.00000116,0.00000041,-0 .00000055,0.00000013,0.00000022,0.00000003,0.00000039,-0.00000016,0.00 000002,0.00000011,0.00000094,0.00000030,-0.00000918,0.00000281,-0.0000 0132,-0.00000465,0.00000169,0.00000377,-0.00000031,-0.00000085,-0.0000 0109,0.00000592,-0.00000095,-0.00000114,0.00000076,-0.00000018,-0.0000 0069,-0.00000012,0.00000574,-0.00000408,-0.00000057,-0.00000173,0.0000 0063,0.00000092,-0.00000123,0.00000119,-0.00000034,-0.00000044,-0.0000 0062,0.00000086,0.00000144,-0.00000054,0.,-0.00000099,0.00000113,0.000 00028,-0.00000108,0.00000012,-0.00000039,0.00000080,0.00000022,0.00000 036,0.00000004,0.00000007,-0.00000027,-0.00000165,-0.00000029,0.000000 29,-0.00000033,0.00000075,0.00000015,0.00000022,0.00000002,-0.00000019 ,0.00000033,0.00000004,-0.00016864,-0.00029697,-0.00078854,-0.00017364 ,-0.00014589,0.00027047,0.00022293,-0.00006454,-0.00006409,0.00001462, -0.00009944,0.00015147,0.00035090,0.00080824,0.00044527,-0.00002176,0. 00000117,-0.00000663,0.01047433,-0.00069356,0.00677763,-0.02654447,-0. 04682033,-0.01454796,0.02630432,0.04891650,0.00004906,-0.00002258,0.00 001129,-0.00001476,-0.00000944,-0.00001426,0.00002439,0.00004139,-0.00 002475,-0.00011937,-0.00017750,-0.00001310,-0.00009531,0.00026604,-0.0 0043439,-0.00004119,-0.00000733,-0.00004108,0.00000763,-0.00000440,-0. 00002206,-0.00002688,-0.00000316,0.00000377,-0.00002594,0.00000543,-0. 00000366,0.00002743,0.00004190,0.00039014,0.00438525,-0.00204465,-0.00 282670,0.00008529,0.00001130,0.00002802,0.00000965,0.00002417,0.000036 89,-0.00000315,0.00002311,0.00000949,0.00000178,-0.00000234,0.00000033 ,0.00000769,-0.00001508,-0.00000569,0.00000029,-0.00000184,0.00000023, -0.00001353,0.00000034,0.00002680,0.00000620,0.00001128,-0.00000728,-0 .00000170,-0.00000434,-0.00001127,-0.00000258,-0.00001526,0.00000760,- 0.00000238,-0.00000251,-0.00000220,0.00000303,0.00000108,-0.00000480,0 .00000186,-0.00000110,-0.00000545,-0.00000099,-0.00000385,-0.00000088, -0.00000864,0.00000534,0.00000476,0.00000606,0.00000089,-0.00000199,-0 .00000039,0.00000009,-0.00000337,-0.00000067,0.00000010,0.00000091,-0. 00000103,-0.00000286,0.00000004,0.00005448,0.00000558,-0.00000851,-0.0 0000203,-0.00000005,0.00000065,-0.00000356,-0.00000019,0.00000011,-0.0 0001631,0.00000906,0.00000110,-0.00000284,0.00000004,0.00000229,0.0000 0242,-0.00001569,0.00000969,0.00000322,0.00000557,0.,-0.00000422,0.000 00490,-0.00000381,0.00000077,0.00000069,0.00000264,-0.00000237,-0.0000 0472,0.00000066,0.00000091,0.00000235,-0.00000129,-0.00000073,0.000003 02,-0.00000115,0.00000146,-0.00000284,-0.00000118,-0.00000204,-0.00000 028,-0.00000012,0.00000039,0.00000331,0.00000131,-0.00000047,0.0000013 0,-0.00000194,-0.00000137,-0.00000067,0.00000012,0.00000039,-0.0000009 1,-0.00000003,-0.00008458,-0.00050396,-0.00127360,-0.00017205,0.000290 98,0.00032601,0.00021745,-0.00008856,-0.00009600,0.00006890,0.00011050 ,0.00011808,0.00054016,0.00017193,0.00110356,-0.00005454,0.00001127,0. 00000284,0.01695547,0.00246616,0.00743997,-0.11458750,-0.01413298,-0.1 0558613,0.11983154,0.01706116,0.11346134,-0.00004691,0.00007719,-0.000 04609,0.00011484,-0.00013123,0.00004339,-0.00002012,-0.00011888,0.0000 0872,0.00026196,0.00010385,0.00002641,-0.00018527,-0.00019936,0.000205 72,0.00001889,0.00001569,0.00003741,-0.00000713,0.00000756,0.00002973, 0.00002904,0.00000008,0.00001958,0.00003307,-0.00000764,0.00000695,-0. 00002069,-0.00007878,-0.00005244,0.00224201,-0.00029245,0.00011118,-0. 00008581,-0.00004934,-0.00010207,-0.00001096,-0.00002160,-0.00004181,0 .00000238,-0.00002099,-0.00000753,-0.00000005,0.00000210,0.00000032,-0 .00001348,0.00001525,0.00000551,0.00000060,0.00000225,0.00000052,0.000 01287,0.00000192,-0.00002631,-0.00000489,-0.00000372,0.00000234,0.0000 0017,0.00000236,0.00000909,0.00000016,0.00000394,-0.00001134,0.0000014 5,0.00000282,0.00000385,-0.00000211,-0.00000145,0.00000542,-0.00000226 ,0.00000105,0.00000492,0.00000244,0.00000473,0.00000311,0.00000501,-0. 00000011,-0.00000876,-0.00000570,-0.00000167,0.00000223,0.00000054,0.0 0000021,0.00000329,0.00000047,0.00000003,-0.00000052,0.00000083,0.0000 0260,0.00000005,-0.00003101,-0.00001644,0.00002005,-0.00001009,0.00000 200,0.00000244,0.00000168,-0.00000052,-0.00000148,0.00001722,-0.000013 27,0.00000085,0.00000296,-0.00000067,-0.00000257,-0.00000298,0.0000175 2,-0.00001261,-0.00000102,-0.00000777,-0.00000055,0.00000415,-0.000005 91,0.00000371,-0.00000025,-0.00000017,-0.00000257,0.00000232,0.0000121 1,-0.00000198,-0.00000159,-0.00000524,0.00000171,0.00000126,-0.0000037 0,0.00000192,-0.00000018,0.00000553,0.00000178,0.00000238,0.00000051,0 .00000036,-0.00000106,-0.00000382,-0.00000130,0.00000064,-0.00000172,0 .00000244,0.00000130,0.00000053,-0.00000044,-0.00000010,0.00000072,0.0 0000022,-0.00105290,-0.00073089,-0.00026751,-0.00168423,-0.00090820,-0 .00036810,0.00018488,-0.00005663,-0.00006977,0.00002592,0.00000007,0.0 0000082,0.00006178,0.00025289,0.00001974,0.00007835,-0.00005129,0.0000 1793,-0.00206240,-0.01325746,0.02175481,-0.04610556,-0.00384875,0.0087 4330,0.00253885,0.01436052,-0.02397648,0.05053900,-0.00002041,-0.00004 129,-0.00005006,-0.00018304,0.00016197,-0.00008276,0.00000819,-0.00015 418,-0.00003835,0.00007828,-0.00137368,0.00128100,0.00015801,-0.000247 27,0.00059643,0.00001880,-0.00001380,0.00005585,-0.00000087,-0.0000025 0,0.00001573,0.00002622,-0.00002664,0.00002683,-0.00000491,-0.00001799 ,0.00000235,0.00015175,-0.00005486,-0.00015815,-0.00079250,0.00008108, 0.00035982,-0.00010936,-0.00001441,-0.00014235,0.00001664,0.00005049,- 0.00002627,0.00000604,-0.00004650,-0.00000443,-0.00000015,-0.00000168, -0.00000104,-0.00000275,-0.00000266,0.00000773,-0.00000474,-0.00000274 ,-0.00000032,0.00000272,0.00000782,0.00000301,-0.00000354,-0.00000090, -0.00000076,0.00000018,0.00000078,0.00000193,0.00000170,0.00000234,0., 0.00000160,0.00000046,0.00000211,0.00000020,-0.00000115,0.00000006,0.0 0000015,-0.00000145,0.00000184,0.00000004,-0.00000235,-0.00000233,-0.0 0000426,0.00000238,-0.00000682,0.00000100,0.00000103,0.00000077,-0.000 00031,-0.00000028,0.00000113,0.00000072,0.00000054,-0.00000010,0.00000 022,-0.00000017,-0.00000025,0.00002045,0.00005969,-0.00000605,-0.00002 471,0.00000267,0.00001141,-0.00000158,0.00000045,-0.00000043,0.0000065 5,-0.00000500,0.00000028,-0.00000155,-0.00000215,0.00000032,0.00000415 ,0.00000380,0.00000095,0.00000532,0.00000073,0.00000335,-0.00000072,-0 .00000017,-0.00000213,-0.00000124,-0.00000068,-0.00000253,-0.00000676, 0.00000031,0.00000716,0.00000334,0.00000070,0.00000477,-0.00000089,-0. 00000030,-0.00000141,0.00000128,-0.00000339,-0.00000210,-0.00000240,0. 00000002,-0.00000160,-0.00000032,-0.00000204,0.00000173,0.00000022,-0. 00000013,0.00000047,-0.00000097,0.00000003,-0.00000023,-0.00000006,-0. 00000080,-0.00000059,-0.00017413,0.00012689,0.00090768,-0.00055429,-0. 00035250,-0.00014627,0.00004848,-0.00005279,-0.00000164,0.00000402,-0. 00002007,-0.00003457,0.00001109,-0.00011053,-0.00009691,0.00000065,0.0 0002044,-0.00002311,-0.00068543,0.00499100,-0.01247586,-0.00545379,-0. 11015428,0.11317704,0.00004095,0.00096027,-0.00500131,0.00587015,0.117 12687,-0.00000350,0.00000040,0.00009013,0.00010047,-0.00007601,0.00002 359,0.00009151,-0.00020000,-0.00014257,-0.00005555,0.00142895,-0.00046 035,-0.00048147,0.00042986,-0.00159359,-0.00000756,0.00001401,-0.00003 492,0.00000326,0.00000229,0.00000415,0.00000394,0.00000491,-0.00000566 ,0.00002396,0.00000409,-0.00000217,0.00011354,-0.00000437,0.00028177,- 0.00067911,0.00020980,0.00059618,0.00004166,-0.00000092,0.00004292,-0. 00004441,-0.00006279,-0.00001612,-0.00000127,0.00002410,0.00001131,-0. 00000033,0.00000133,0.00000065,0.00000376,0.00000556,-0.00000386,0.000 00108,0.00000205,-0.00000039,0.00000178,0.00000079,-0.00000823,-0.0000 0059,0.00000074,0.00000015,0.,0.00000132,0.00000343,0.00000096,-0.0000 0033,-0.00000874,0.00000067,0.00000083,0.00000142,-0.00000403,-0.00000 038,0.00000098,0.00000077,0.00000184,0.00000347,0.00000086,0.00000244, 0.00000146,0.00000347,-0.00000119,-0.00000718,-0.00000066,-0.00000035, 0.00000032,0.00000024,0.00000036,0.00000093,0.00000071,0.00000014,0.,0 .00000012,0.00000112,0.00000038,-0.00003370,-0.00001692,0.00001620,0.0 0001188,0.00000466,-0.00001009,0.00000377,-0.00000055,0.00000033,0.000 00508,-0.00000767,-0.00000197,0.00000342,0.00000163,-0.00000105,-0.000 00021,0.00001071,-0.00000579,-0.00000023,-0.00000214,-0.00000223,0.000 00231,-0.00000327,0.00000211,-0.00000011,-0.00000007,-0.00000203,0.000 00159,0.00000191,0.00000155,-0.00000063,-0.00000125,0.00000048,0.00000 076,-0.00000171,0.00000064,-0.00000153,0.00000082,0.00000137,0.0000012 9,0.00000008,0.00000042,-0.00000051,-0.00000173,-0.00000086,0.00000039 ,-0.00000063,0.00000103,0.00000070,0.00000031,-0.00000002,0.00000014,- 0.00000002,-0.00000004,-0.00011767,-0.00035674,-0.00029809,-0.00066089 ,-0.00016584,0.00017361,-0.00015443,0.00008555,0.00009899,0.00000722,0 .00007538,-0.00000410,-0.00010330,-0.00019114,0.00004380,-0.00005084,0 .00003352,0.00000327,-0.00171306,0.00961995,-0.01722903,0.01129210,0.1 1225621,-0.24571761,0.00281622,0.00618940,-0.01038443,-0.01277261,-0.1 2242815,0.26910802,-0.00000673,0.00001073,0.00000373,-0.00000855,-0.00 000814,-0.00001799,-0.00000628,-0.00001912,0.00003634,0.00001722,-0.00 000660,-0.00003925,0.00000758,-0.00004239,0.00004084,0.00000411,0.0000 1256,0.00004306,-0.00001239,0.00000049,0.00001652,0.00002301,-0.000013 56,0.00003161,0.00001010,-0.00001292,0.00000558,0.00000803,0.00004306, -0.00001308,0.00233684,-0.00031493,0.00012499,-0.00006814,-0.00002524, -0.00013773,0.00001065,0.00000619,-0.00002324,0.00000695,-0.00002705,- 0.00000341,-0.00000143,-0.00000091,-0.00000176,-0.00000283,0.00000918, 0.00000501,-0.00000044,0.00000035,0.00000129,0.00000806,0.00000352,-0. 00001461,-0.00000257,-0.00000166,0.00000243,-0.00000001,0.00000030,0.0 0000326,0.00000118,0.00000298,-0.00000217,-0.00000027,0.00000077,-0.00 000021,-0.00000076,-0.00000202,0.00000336,-0.00000185,0.00000039,0.000 00169,0.00000096,0.00000217,0.00000063,0.00000206,-0.00000200,-0.00000 075,-0.00000276,-0.00000160,0.00000185,0.00000024,-0.00000007,0.000002 01,-0.00000009,0.00000003,-0.00000058,0.00000037,0.00000106,-0.0000002 1,0.00000111,0.00001692,-0.00000374,-0.00001832,0.00000433,0.00000513, -0.00000045,-0.00000012,-0.00000140,0.00000812,-0.00000834,0.00000149, 0.00000051,-0.00000115,-0.00000061,0.00000119,0.00001092,-0.00000691,- 0.00000045,-0.00000239,-0.00000101,0.00000119,-0.00000206,0.00000166,- 0.00000003,-0.00000011,-0.00000115,-0.00000019,0.00000093,0.00000026,- 0.00000055,-0.00000148,0.00000137,0.00000022,-0.00000202,0.00000032,-0 .00000083,0.00000042,0.00000081,0.00000059,0.00000056,0.00000020,-0.00 000056,-0.00000255,-0.00000019,0.00000028,-0.00000088,0.00000136,0.000 00032,0.00000047,-0.00000023,-0.00000017,0.00000037,-0.00000020,-0.000 74092,0.00031046,-0.00100892,-0.00109582,0.00078065,-0.00070416,0.0001 9460,-0.00007880,-0.00003651,0.00002392,0.00000239,0.00001539,-0.00003 636,-0.00010072,0.00026751,0.00007291,0.00002470,-0.00001268,0.0028237 8,0.02490898,0.00362451,-0.05202945,-0.04084647,-0.00576183,-0.0029069 6,-0.02742642,-0.00327295,-0.00187827,-0.00061896,-0.00096512,0.055569 31,-0.00000572,0.00000087,0.00002351,0.00004075,-0.00001560,0.00006040 ,-0.00004777,0.00005017,0.00008655,0.00006775,-0.00006797,0.00000898,0 .00005302,-0.00007704,0.00015000,-0.00000786,0.00002208,-0.00004785,0. 00001129,0.00000881,-0.00000861,0.00000510,0.00002678,-0.00000805,0.00 001433,0.00001035,-0.00000139,0.00012638,0.00026122,0.00033294,-0.0004 2202,0.00011912,0.00027616,0.00007962,-0.00002058,0.00006706,-0.000036 02,-0.00006727,0.00002365,-0.00000190,0.00003792,0.00001369,0.00000383 ,0.00000409,0.00000269,0.00000079,0.00000852,-0.00000324,0.00000184,0. 00000329,0.00000062,0.00000070,-0.00000813,0.00000145,-0.00000222,-0.0 0000591,0.00000072,0.00000131,0.00000286,0.00000339,0.00000136,0.00000 614,-0.00000274,0.00000045,0.00000127,0.00000148,-0.00000169,-0.000001 63,0.00000004,0.00000028,0.00000172,0.00000014,0.00000004,0.00000504,0 .00000253,0.00000402,-0.00000397,-0.00000100,-0.00000092,0.00000090,-0 .00000152,0.00000046,0.00000051,-0.00000107,0.00000021,-0.00000031,0.0 0000038,0.00000003,0.00000247,0.00000105,-0.00003418,-0.00003314,0.000 00119,0.00001691,0.00000113,-0.00000375,0.00000250,-0.00000176,0.00000 017,0.00000166,0.00000084,-0.00000146,0.00000170,0.00000080,-0.0000014 7,-0.00000386,-0.00000082,-0.00000165,-0.00000398,-0.00000267,-0.00000 288,0.00000209,-0.00000124,0.00000173,0.00000080,0.00000034,0.00000096 ,0.00000140,0.00000067,-0.00000162,-0.00000214,-0.00000100,-0.00000250 ,0.00000058,-0.00000024,0.00000089,-0.00000119,0.00000186,0.00000158,0 .00000200,-0.00000004,0.00000064,0.00000066,-0.00000018,-0.00000188,0. 00000002,0.,0.00000003,0.00000138,-0.00000004,0.00000032,-0.00000011,0 .00000108,0.00000127,0.00019344,-0.00058897,-0.00095792,0.00002835,0.0 0003731,0.00046671,-0.00013025,0.00005503,0.00015856,-0.00001818,-0.00 003666,0.00008634,-0.00013848,0.00029692,0.00003858,-0.00007135,-0.000 00026,0.00002121,-0.00426703,-0.01323490,-0.00069099,-0.03870198,-0.29 358542,-0.04160978,0.00128067,-0.00180391,0.00099766,-0.00218956,-0.01 225670,-0.00522120,0.04116015,0.31964436,0.00001745,-0.00001060,-0.000 01884,0.00000865,-0.00002581,0.00003228,0.00008258,-0.00006947,-0.0001 8340,-0.00010445,0.00019331,0.00008707,-0.00001795,-0.00004465,-0.0000 6265,0.00000160,0.00000026,0.00004083,-0.00001014,-0.00000393,0.000004 73,0.00001085,-0.00002238,0.00003337,-0.00000492,-0.00001044,0.0000053 6,0.00023468,-0.00000195,0.00003884,-0.00071419,0.00052934,0.00048911, -0.00006945,-0.00002373,-0.00011961,0.00002558,0.00004750,-0.00001351, 0.00000989,-0.00003303,0.00001207,-0.00000323,-0.00000262,-0.00000194, 0.00001067,0.00000165,-0.00000054,-0.00000251,-0.00000257,-0.00000071, 0.00000066,0.00000678,-0.00000313,0.00000084,0.00000453,0.00000003,-0. 00000107,-0.00000212,-0.00000225,-0.00000018,-0.00000458,0.00000230,-0 .00000090,-0.00000121,-0.00000161,0.00000160,0.00000068,0.00000169,-0. 00000036,-0.00000137,-0.00000004,0.00000007,-0.00000330,-0.00000204,-0 .00000331,0.00000358,0.00000162,0.00000006,-0.00000114,0.00000133,-0.0 0000016,-0.00000041,0.00000096,-0.00000017,0.00000014,-0.00000031,-0.0 0000005,-0.00000151,-0.00000084,0.00002636,0.00003091,-0.00000932,-0.0 0002254,0.00000134,0.00000730,-0.00000194,0.00000050,-0.00000027,-0.00 000095,-0.00000506,0.00000292,-0.00000149,-0.00000168,0.00000050,0.000 00219,0.00000036,-0.00000242,0.00000161,-0.00000035,0.00000221,-0.0000 0052,0.00000058,-0.00000041,-0.00000041,0.00000006,-0.00000025,0.00000 062,0.00000037,0.00000104,-0.00000006,-0.00000066,0.00000151,-0.000000 13,-0.00000019,-0.00000022,0.00000138,-0.00000073,-0.00000070,-0.00000 132,0.00000014,-0.00000037,-0.00000063,-0.00000031,0.00000097,0.000000 11,-0.00000013,0.00000017,-0.00000080,-0.00000003,-0.00000018,0.000000 06,-0.00000009,-0.00000016,-0.00029044,0.00054005,0.00014676,-0.000625 59,0.00055556,-0.00037382,-0.00001765,0.00005579,0.00006117,-0.0000022 2,-0.00004081,0.00000898,-0.00004336,0.00012460,-0.00015505,-0.0000341 2,-0.00003040,0.00001141,-0.00592083,-0.01888947,-0.00503077,-0.005155 54,-0.04034933,-0.05338431,-0.00073828,-0.01438811,-0.00316223,0.00418 435,0.02668320,0.00621110,0.00580277,0.04776532,0.05617974,-0.00003785 ,-0.00004494,0.00007370,0.00007198,0.00005869,0.00005490,-0.00002850,0 .00005068,0.00006897,0.00007449,0.00001920,0.00000591,0.00013119,-0.00 010959,0.00019269,0.00004884,-0.00002199,-0.00026825,0.00007405,-0.000 03748,-0.00010203,-0.00011065,0.00014579,-0.00019510,-0.00002979,0.000 09471,-0.00004813,-0.00457711,-0.00141010,-0.00190718,-0.01065422,0.01 311711,-0.04070657,0.00035225,-0.00014996,0.00179452,-0.00011979,-0.00 012884,0.00013406,-0.00001913,0.00017126,0.00004554,-0.00000935,0.0000 0319,0.00000339,0.00005107,-0.00001900,-0.00006216,0.00000664,0.000002 20,-0.00000687,-0.00002599,-0.00003065,0.00004862,0.00000465,-0.000008 26,-0.00000747,0.00000312,0.00000376,-0.00000415,-0.00000506,0.0000055 0,0.00000211,0.00000466,0.00000149,0.00000435,-0.00000333,0.00000301,- 0.00001517,0.00000847,0.00000102,-0.00000286,-0.00000200,0.00000005,0. 00000079,0.00000192,0.00000013,-0.00000076,0.00001018,0.00000896,-0.00 001031,-0.00000108,-0.00000022,-0.00000848,0.00000081,-0.00000006,0.00 000246,-0.00000079,0.00000084,0.00000218,-0.00009929,-0.00016008,0.000 08478,0.00016858,-0.00002561,-0.00004119,0.00000776,-0.00000602,0.0000 0304,-0.00003918,0.00006555,-0.00001873,0.00000265,0.00001137,-0.00000 077,-0.00001373,-0.00004961,0.00003558,-0.00000355,0.00001074,-0.00000 471,-0.00000132,0.00000651,-0.00000568,0.00000001,0.00000086,0.0000031 5,-0.00000223,-0.00000567,0.00000236,0.00000176,0.00001040,-0.00001302 ,-0.00000051,0.00000962,-0.00000002,0.00000073,-0.00000360,-0.00000049 ,0.00000006,-0.00000243,-0.00000079,0.00000475,0.00001403,-0.00000134, -0.00000202,0.00000412,-0.00000719,0.00000129,-0.00000219,0.00000147,0 .00000044,-0.00000151,0.00000151,-0.00093101,0.00472672,0.00311310,-0. 00014712,0.00018322,-0.00008270,0.00015780,-0.00044359,-0.00156186,-0. 00009541,-0.00019103,0.00008283,0.00171739,-0.00005039,-0.00210121,-0. 00030474,0.00004219,-0.00029631,-0.07132329,-0.00523454,0.01439576,-0. 00251733,-0.01214397,0.02425599,0.00070850,-0.00033936,0.00044081,-0.0 0370656,0.00176552,0.00370849,0.00070776,-0.00048739,-0.00078372,0.575 92662,0.00002926,-0.00003095,0.00003390,0.00010450,0.00001045,0.000138 47,-0.00001293,0.00007781,-0.00002640,-0.00006670,-0.00011431,0.000180 93,-0.00004373,0.00013993,-0.00022386,-0.00000595,-0.00002396,-0.00014 290,0.00003092,-0.00002603,-0.00005230,-0.00010060,0.00005776,-0.00012 144,-0.00003002,0.00004711,-0.00002013,-0.00115898,-0.00065829,-0.0007 5263,0.00197311,0.00187586,-0.00269335,0.00025160,0.00012245,0.0007225 2,-0.00003899,-0.00003190,0.00008139,-0.00000570,0.00008877,0.00002448 ,-0.00000729,-0.00000260,-0.00000227,0.00003188,-0.00001251,-0.0000341 4,0.00000410,0.00000062,-0.00000360,-0.00001251,-0.00001071,0.00002695 ,0.00000544,0.00000381,-0.00000605,0.00000010,-0.00000168,-0.00000719, -0.00000297,-0.00000693,0.00000593,-0.00000068,-0.00000090,-0.00000030 ,-0.00000006,0.00000420,-0.00000602,0.00000367,-0.00000018,-0.00000340 ,-0.00000089,-0.00000213,-0.00000012,-0.00000303,0.00000223,0.00000324 ,0.00000635,0.00000396,-0.00000428,-0.00000082,-0.00000051,-0.00000405 ,-0.00000089,0.00000013,0.00000084,-0.00000043,-0.00000176,0.00000042, -0.00002801,-0.00008705,0.00003823,0.00008502,-0.00001653,-0.00002574, 0.00000159,0.00000057,0.00000279,-0.00002920,0.00003448,-0.00000778,-0 .00000014,0.00000617,0.00000198,-0.00000569,-0.00002916,0.00002066,-0. 00000344,0.00000567,-0.00000216,-0.00000118,0.00000505,-0.00000290,0.0 0000133,0.00000086,0.00000342,0.00000016,-0.00000468,0.00000085,-0.000 00097,0.00000425,-0.00000849,0.00000007,0.00000568,0.00000043,0.000000 99,-0.00000110,0.00000007,0.00000008,-0.00000108,0.00000017,0.00000206 ,0.00000882,0.,-0.00000129,0.00000218,-0.00000419,0.00000017,-0.000001 14,0.00000063,0.00000063,-0.00000129,0.00000019,-0.00064867,0.00071975 ,0.00015533,0.00011589,0.00017711,0.00005570,-0.00030384,0.00005990,-0 .00025259,-0.00003435,-0.00003342,-0.00004717,0.00045431,0.00018619,-0 .00035356,0.00013908,-0.00012494,0.00000701,-0.00207933,-0.10331683,0. 05164708,-0.00089433,0.00582819,-0.00984997,-0.00030250,0.00009840,0.0 0016048,0.00256226,-0.00069055,-0.00280536,0.00060495,0.00075013,-0.00 111079,0.00176963,0.54892997,0.00001779,0.00000252,-0.00000236,0.00008 657,-0.00004642,0.00015416,-0.00001431,0.00002099,0.00001514,-0.000021 28,-0.00007429,0.00012205,-0.00003663,0.00005376,-0.00006729,0.0000127 8,0.00000831,-0.00003252,0.00000894,0.00000284,-0.00000947,0.00004363, 0.00001190,0.00004640,0.00001758,0.00000377,-0.00000119,0.00015123,-0. 00112406,-0.00050430,-0.01301071,0.00652516,-0.02486118,0.00000314,-0. 00022110,0.00021581,-0.00001342,-0.00002043,0.00001170,-0.00000219,0.0 0001763,-0.00000061,-0.00000189,0.00000177,0.00000061,0.00000405,0.000 00186,-0.00000425,0.00000066,0.00000133,-0.00000087,-0.00000037,-0.000 00204,-0.00000062,0.00000008,0.00000085,-0.00000067,-0.00000011,0.,-0. 00000038,0.00000028,-0.00000117,-0.00000022,-0.00000067,-0.00000030,-0 .00000060,-0.00000117,0.00000049,-0.00000032,0.00000062,0.00000043,0.0 0000020,-0.00000007,0.00000001,0.00000018,0.00000072,0.00000045,0.0000 0047,0.00000070,0.00000054,-0.00000011,-0.00000012,-0.00000010,-0.0000 0027,0.00000006,-0.00000007,0.00000004,-0.00000012,0.00000026,0.000000 13,-0.00001703,-0.00001177,-0.00000034,-0.00000040,0.00000486,0.000003 29,0.00000213,0.00000024,0.00000169,-0.00000585,-0.00000835,0.00000541 ,0.00000088,-0.00000100,-0.00000089,-0.00000271,-0.00000082,-0.0000031 3,-0.00000562,-0.00000326,-0.00000077,0.00000177,0.00000009,0.00000153 ,0.00000127,0.00000062,0.00000112,0.00000291,0.00000117,-0.00000184,-0 .00000188,-0.00000230,-0.00000227,0.00000057,-0.00000024,0.00000073,-0 .00000116,0.00000199,0.00000152,0.00000177,-0.00000004,0.00000122,0.00 000056,0.00000043,-0.00000047,0.,0.00000076,-0.00000055,0.00000101,-0. 00000032,0.00000037,-0.00000003,-0.00000001,0.00000062,-0.00096621,0.0 0232052,0.00005450,0.00008351,0.00015457,-0.00008714,0.00081602,0.0000 6481,0.00005355,0.00003544,0.00007213,0.00006552,-0.00003872,0.0010895 2,0.00028986,-0.00009929,-0.00035914,-0.00036219,0.00755912,0.04961773 ,-0.15559178,0.00868834,0.00961989,-0.02678891,-0.00142819,0.00039452, 0.00064400,0.00220633,-0.00131448,-0.00136423,-0.00128968,0.00105563,0 .00119087,0.00032905,0.04679927,0.49627514,-0.00000116,-0.00000884,0.0 0001952,0.00000179,0.00003079,-0.00001688,0.00000595,0.00001777,-0.000 00428,-0.00000404,-0.00001319,0.00000049,0.00000988,0.00001392,-0.0000 2352,0.00000437,-0.00001628,-0.00007791,0.00001916,-0.00001136,-0.0000 2874,-0.00004713,0.00003857,-0.00006723,-0.00001447,0.00002562,-0.0000 1299,-0.00022990,-0.00016806,-0.00053768,0.00017799,0.00000322,-0.0000 0942,0.00016423,0.00003045,0.00035402,-0.00002519,-0.00001990,0.000034 85,-0.00000540,0.00004125,0.00000967,-0.00000171,-0.00000012,0.0000017 8,0.00001267,-0.00000743,-0.00001570,0.00000195,0.00000016,-0.00000100 ,-0.00000896,-0.00000765,0.00001979,0.00000235,0.00000019,-0.00000345, 0.00000050,-0.00000002,-0.00000339,-0.00000192,-0.00000137,0.00000250, 0.00000072,-0.00000022,0.00000077,0.00000056,0.00000138,-0.00000468,0. 00000224,0.00000006,-0.00000225,-0.00000078,-0.00000072,0.00000023,-0. 00000138,0.00000065,0.00000117,0.00000302,0.00000229,-0.00000327,-0.00 000024,0.00000007,-0.00000269,0.00000018,-0.00000007,0.00000082,-0.000 00040,-0.00000053,0.00000062,-0.00001329,-0.00003977,0.00002319,0.0000 4423,-0.00000890,-0.00001381,0.00000275,0.00000045,0.00000202,-0.00001 275,0.00001570,-0.00000455,-0.00000040,0.00000312,0.00000098,-0.000001 52,-0.00001701,0.00001396,0.00000103,0.00000537,-0.00000103,-0.0000016 7,0.00000282,-0.00000266,-0.00000008,-0.00000008,0.00000116,-0.0000017 8,-0.00000281,0.00000060,0.00000059,0.00000386,-0.00000301,-0.00000033 ,0.00000343,-0.00000077,0.00000057,-0.00000217,-0.00000035,-0.00000035 ,-0.00000074,-0.00000022,0.00000040,0.00000488,-0.00000027,-0.00000063 ,0.00000105,-0.00000214,-0.00000019,-0.00000051,0.,0.00000027,-0.00000 093,-0.00000034,0.00022668,0.00044998,0.00054204,-0.00002562,-0.000050 85,-0.00001159,0.00014936,0.00016308,0.00000796,-0.00000804,0.00000453 ,-0.00002116,0.00041917,-0.00006974,-0.00020475,0.00009633,-0.00027257 ,-0.00002720,-0.00088091,-0.00123030,0.00275429,0.00014812,-0.00017670 ,0.00079906,0.00013816,-0.00024382,0.00008520,0.00027461,0.00011316,-0 .00002481,-0.00000536,0.00012038,-0.00008536,-0.25452778,-0.02015047,- 0.10972815,0.27463665,-0.00000020,0.00001151,-0.00001344,-0.00001806,- 0.00000114,-0.00002647,-0.00000023,-0.00001263,-0.00000327,-0.00000182 ,0.00001117,-0.00001414,-0.00001229,-0.00000235,0.00000380,-0.00000711 ,0.00000764,0.00006299,-0.00001506,0.00000993,0.00002181,0.00003118,-0 .00003188,0.00004697,0.00000948,-0.00002085,0.00001035,0.00068783,0.00 033529,0.00060885,0.00065361,-0.00021163,0.00403599,-0.00010429,0.0000 1706,-0.00038118,0.00002482,0.00002508,-0.00003101,0.00000405,-0.00003 830,-0.00000880,0.00000213,0.00000028,0.00000004,-0.00001242,0.0000040 8,0.00001484,-0.00000189,-0.00000046,0.00000128,0.00000457,0.00000602, -0.00001035,-0.00000139,0.00000072,0.00000192,-0.00000041,-0.00000025, 0.00000154,0.00000117,0.00000013,-0.00000106,-0.00000034,-0.00000017,- 0.00000051,0.00000047,-0.00000088,0.00000295,-0.00000165,-0.00000014,0 .00000092,0.00000035,0.00000003,-0.00000015,0.00000011,-0.00000011,-0. 00000036,-0.00000241,-0.00000178,0.00000199,0.00000028,0.00000015,0.00 000170,0.00000014,-0.00000002,-0.00000042,0.00000017,-0.00000005,-0.00 000037,0.00001885,0.00003710,-0.00001757,-0.00003775,0.00000559,0.0000 0934,-0.00000122,0.00000062,-0.00000066,0.00001046,-0.00001457,0.00000 386,-0.00000032,-0.00000254,-0.00000007,0.00000282,0.00001123,-0.00000 772,0.00000111,-0.00000232,0.00000096,0.00000033,-0.00000163,0.0000012 7,-0.00000026,-0.00000035,-0.00000102,0.00000037,0.00000150,-0.0000001 7,-0.00000002,-0.00000210,0.00000312,0.00000004,-0.00000218,-0.0000001 7,-0.00000034,0.00000070,0.00000002,0.00000008,0.00000045,0.00000009,- 0.00000099,-0.00000346,0.00000014,0.00000050,-0.00000089,0.00000169,-0 .00000015,0.00000047,-0.00000027,-0.00000019,0.00000040,-0.00000019,0. 00042880,-0.00068940,-0.00027849,0.00000978,-0.00002498,0.00001023,-0. 00015873,-0.00006156,0.00016412,0.00001541,0.00000527,0.00000594,-0.00 015841,0.00010642,0.00022520,-0.00009529,0.00011189,-0.00001768,0.0145 9957,0.00006319,0.00571078,0.00039960,0.00026151,-0.00065194,-0.000232 49,0.00022629,-0.00018353,0.00004494,-0.00018352,-0.00014306,-0.000138 85,-0.00002353,-0.00000389,-0.02180277,-0.04732426,-0.01044355,0.02247 820,0.04802763,-0.00000902,-0.00002131,0.00003192,0.00002188,0.0000340 5,0.00000831,0.00000064,0.00002622,0.00000948,0.00001042,-0.00001631,0 .00001311,0.00003253,0.00000043,-0.00000377,0.00001424,-0.00001801,-0. 00012642,0.00003228,-0.00001964,-0.00004767,-0.00007550,0.00006175,-0. 00011239,-0.00002340,0.00004372,-0.00002259,-0.00180032,-0.00026318,-0 .00054032,-0.00117746,0.00271602,-0.00772650,0.00017942,0.00004430,0.0 0072557,-0.00004636,-0.00004286,0.00006398,-0.00000911,0.00007645,0.00 002085,-0.00000377,-0.00000007,0.00000152,0.00002409,-0.00001184,-0.00 002865,0.00000290,0.00000044,-0.00000274,-0.00001396,-0.00001305,0.000 02737,0.00000333,-0.00000127,-0.00000475,0.00000099,0.00000061,-0.0000 0417,-0.00000286,-0.00000058,0.00000311,0.00000158,0.00000007,0.000001 38,-0.00000023,0.00000194,-0.00000746,0.00000384,0.00000013,-0.0000025 6,-0.00000113,-0.00000106,0.00000015,-0.00000126,0.00000109,0.00000080 ,0.00000538,0.00000404,-0.00000506,-0.00000059,-0.00000012,-0.00000418 ,0.00000027,-0.00000002,0.00000120,-0.00000054,-0.00000041,0.00000090, -0.00003287,-0.00007414,0.00003953,0.00007980,-0.00001462,-0.00002058, 0.00000278,-0.00000151,0.00000135,-0.00002085,0.00003234,-0.00000921,0 .00000040,0.00000560,0.00000085,-0.00000491,-0.00002539,0.00001998,-0. 00000035,0.00000690,-0.00000196,-0.00000165,0.00000398,-0.00000352,0.0 0000002,0.00000021,0.00000182,-0.00000174,-0.00000388,0.00000117,0.000 00096,0.00000569,-0.00000600,-0.00000038,0.00000513,-0.00000034,0.0000 0072,-0.00000256,-0.00000049,-0.00000042,-0.00000110,-0.00000048,0.000 00175,0.00000738,-0.00000021,-0.00000104,0.00000194,-0.00000357,0.0000 0011,-0.00000098,0.00000044,0.00000034,-0.00000117,0.00000011,0.000038 88,0.00160737,0.00159286,-0.00003963,0.00007647,-0.00001813,-0.0003544 9,-0.00036301,-0.00070659,-0.00003821,-0.00006249,-0.00000906,0.001522 47,-0.00058417,-0.00046327,-0.00006935,0.00020417,0.00010835,-0.024993 85,-0.00467770,-0.01134168,-0.00100566,-0.00051827,0.00117397,0.000750 97,0.00004476,-0.00052530,0.00013118,0.00009209,0.00042351,0.00005463, -0.00002118,-0.00006175,-0.10689980,-0.00945234,-0.10064600,0.11855234 ,0.00910664,0.11099055,0.00000691,0.00000349,-0.00000355,0.00001250,-0 .00001765,0.00003486,-0.00000010,-0.00000483,-0.00000054,-0.00000260,0 .00000075,0.00000224,-0.00000721,0.00000005,-0.00000086,-0.00000470,0. 00000498,0.00002337,-0.00000690,0.00000438,0.00001001,0.00001824,-0.00 001187,0.00002851,0.00000638,-0.00000925,0.00000609,0.00013766,0.00004 232,0.00014643,0.00072256,0.00063385,0.00072496,-0.00003216,-0.0000304 8,-0.00011130,0.00000816,0.00000377,-0.00001214,0.00000201,-0.00001217 ,-0.00000470,0.00000165,-0.00000021,-0.00000082,-0.00000533,0.00000337 ,0.00000518,0.00000003,0.00000025,0.00000081,0.00000418,0.00000244,-0. 00000707,-0.00000096,-0.00000002,0.00000116,-0.00000020,-0.00000005,0. 00000118,0.00000087,0.00000027,-0.00000096,-0.00000068,0.00000010,-0.0 0000046,-0.00000016,-0.00000079,0.00000191,-0.00000092,0.00000015,0.00 000062,0.00000035,0.00000087,0.00000018,0.00000055,-0.00000070,-0.0000 0018,-0.00000108,-0.00000099,0.00000124,0.00000015,0.00000002,0.000000 95,-0.00000030,0.00000002,-0.00000033,0.00000013,0.00000041,-0.0000001 6,0.00000337,0.00001183,-0.00000866,-0.00001458,0.00000358,0.00000479, -0.00000104,0.00000020,-0.00000058,0.00000304,-0.00000616,0.00000191,0 .00000009,-0.00000114,-0.00000044,0.00000048,0.00000611,-0.00000566,-0 .00000092,-0.00000241,0.00000013,0.00000078,-0.00000105,0.00000120,0.0 0000027,0.00000017,-0.00000012,0.00000087,0.00000124,-0.00000038,-0.00 000063,-0.00000171,0.00000073,0.00000025,-0.00000130,0.00000043,-0.000 00026,0.00000091,0.00000044,0.00000027,0.00000031,0.00000025,-0.000000 15,-0.00000173,-0.00000008,0.00000022,-0.00000044,0.00000077,0.0000000 8,0.00000020,0.00000002,-0.00000006,0.00000044,0.00000020,0.00007591,- 0.00014906,-0.00026239,0.00002157,0.00000760,-0.00000703,0.00001884,-0 .00009525,-0.00005184,-0.00000007,0.00000183,0.00000196,-0.00019783,0. 00004231,0.00037626,0.00015599,0.00000878,0.00004560,-0.00296722,0.000 09769,-0.00163443,-0.00001024,-0.00052488,-0.00030475,-0.00001859,-0.0 0008839,-0.00005810,-0.00005014,0.00016900,-0.00004166,0.00001447,-0.0 0003044,0.00035985,-0.05515139,-0.04858682,-0.00762835,-0.00380359,-0. 02734831,-0.00301471,0.05518809,0.00000880,0.00000438,0.00000600,0.000 05757,-0.00003679,0.00009842,-0.00001797,0.00001318,0.00002032,-0.0000 0215,-0.00003557,0.00007704,-0.00000095,-0.00000188,0.00001655,0.00000 713,0.00001592,0.00001448,-0.00000049,0.00001673,0.00000622,0.00002143 ,0.00000621,0.00001870,0.00001687,-0.00000063,0.00000641,0.00010186,-0 .00000441,0.00021115,-0.00054121,0.00111885,-0.00098272,-0.00004483,-0 .00005638,-0.00007300,-0.00000194,-0.00001869,-0.00000914,-0.00000116, -0.00000673,-0.00000385,0.00000220,0.00000324,0.00000239,-0.00000860,0 .00000622,0.00000859,-0.00000026,0.00000147,0.00000058,0.00000212,0.00 000043,-0.00000644,-0.00000169,-0.00000137,0.00000108,-0.00000009,0.00 000093,0.00000225,0.00000122,0.00000191,-0.00000221,-0.00000005,0.0000 0008,-0.00000003,-0.00000106,-0.00000188,0.00000177,-0.00000055,0.0000 0055,0.00000115,0.00000024,0.00000228,0.00000058,0.00000207,-0.0000008 0,-0.00000066,-0.00000193,-0.00000113,0.00000038,0.00000043,0.00000033 ,0.00000057,0.00000054,-0.00000018,0.,0.,0.00000122,0.00000024,-0.0000 2113,-0.00000848,-0.00000796,-0.00000595,0.00000181,0.00000185,0.00000 154,-0.00000133,-0.00000019,0.00000545,-0.00000705,0.00000109,0.000000 71,-0.00000062,-0.00000086,-0.00000248,0.00000255,-0.00000533,-0.00000 322,-0.00000354,-0.00000138,0.00000223,-0.00000173,0.00000235,0.000000 52,0.00000007,0.00000041,0.00000224,0.00000167,-0.00000140,-0.00000263 ,-0.00000235,-0.00000106,0.00000065,-0.00000116,0.00000089,-0.00000085 ,0.00000213,0.00000161,0.00000205,0.00000016,0.00000059,-0.00000013,-0 .00000115,-0.00000166,0.00000007,-0.00000069,0.00000086,0.00000134,0.0 0000020,-0.00000003,-0.00000018,0.00000123,0.00000106,0.00029785,-0.00 002971,0.00013670,0.00000717,0.00001604,-0.00001332,-0.00000282,-0.000 05982,0.00002557,0.00000765,0.00000086,0.00001749,0.00033849,-0.000113 35,0.00000081,-0.00011490,0.00002974,0.00003214,-0.00342867,-0.0169046 2,-0.00542578,0.00064660,0.00076082,-0.00117127,0.00005038,-0.00001452 ,0.00008363,0.00021599,0.00026393,0.00009212,-0.00054492,0.00031546,0. 00045658,-0.04835894,-0.29233994,-0.04286700,0.00172270,-0.00067835,0. 00073739,0.05334384,0.31828739,-0.00000771,0.00000619,-0.00000929,-0.0 0003655,-0.00000467,-0.00004608,0.00000854,-0.00002037,0.00000037,0.00 001142,0.00001597,-0.00004690,0.00000365,-0.00001618,0.00001763,-0.000 00028,0.00000302,0.00003199,-0.00000782,0.00000137,0.00001082,0.000015 59,-0.00001374,0.00002179,0.00000281,-0.00001040,0.00000360,0.00013696 ,0.00011470,0.00006611,0.00160060,-0.00036810,0.00268135,-0.00005573,- 0.00001137,-0.00014064,0.00001115,0.00001394,-0.00001497,0.00000367,-0 .00001873,-0.00000160,-0.00000046,-0.00000103,-0.00000092,-0.00000343, 0.00000182,0.00000524,-0.00000114,-0.00000063,0.00000030,0.00000278,0. 00000301,-0.00000617,-0.00000090,-0.00000006,0.00000119,-0.00000020,-0 .00000012,0.00000091,0.00000038,0.00000049,-0.00000066,-0.00000003,0.0 0000005,-0.00000023,0.00000023,-0.00000048,0.00000120,-0.00000080,-0.0 0000024,0.00000057,0.00000023,-0.00000029,-0.00000034,0.,-0.00000003,- 0.00000044,-0.00000097,-0.00000076,0.00000114,0.00000005,-0.00000005,0 .00000096,0.00000004,0.00000003,-0.00000027,0.00000009,0.00000002,-0.0 0000027,0.00001144,0.00002057,-0.00000609,-0.00001786,0.00000304,0.000 00535,-0.00000103,0.00000011,-0.00000067,0.00000507,-0.00000595,0.0000 0150,-0.00000016,-0.00000134,-0.00000022,0.00000180,0.00000589,-0.0000 0376,0.00000131,-0.00000048,0.00000084,-0.00000021,-0.00000075,0.00000 009,-0.00000030,-0.00000010,-0.00000077,-0.00000046,0.00000063,0.00000 004,0.00000059,-0.00000042,0.00000185,-0.00000007,-0.00000101,-0.00000 015,-0.00000025,-0.00000038,-0.00000018,-0.00000041,0.00000025,-0.0000 0018,-0.00000044,-0.00000163,0.00000046,0.00000024,-0.00000034,0.00000 072,-0.00000025,0.00000016,-0.00000015,-0.00000010,0.00000007,-0.00000 018,-0.00009405,-0.00062019,-0.00028062,0.00001548,0.00001488,-0.00003 422,0.00002994,0.00007013,0.00002201,-0.00000077,0.00001224,-0.0000115 4,-0.00014780,-0.00019094,0.00008577,-0.00005032,0.00001754,-0.0000145 7,0.00592973,0.02945112,0.00351847,-0.00079415,0.00094459,0.00186653,0 .00009227,-0.00009945,-0.00002751,-0.00025478,-0.00020042,0.00015280,- 0.00000071,-0.00064313,-0.00027144,-0.00867435,-0.04508936,-0.05410268 ,-0.00095889,-0.01413913,-0.00293810,0.00826475,0.04411411,0.05770115, -0.00000603,0.00000731,-0.00000539,0.00000266,-0.00000741,0.00000871,- 0.00000932,-0.00000796,0.00001384,0.00001946,0.00001340,0.00000357,0.0 0001413,-0.00003231,0.00004178,0.00000697,0.00000896,0.00002297,-0.000 00452,0.00000427,0.00001082,0.00002743,-0.00000887,0.00002320,0.000011 38,-0.00000995,0.00000357,0.00029171,-0.00013766,0.00002956,0.00071701 ,-0.00068524,0.00078596,-0.00004265,-0.00005266,-0.00009034,0.00000224 ,0.00000079,-0.00001590,0.00000278,-0.00001456,-0.00000255,-0.00000078 ,0.00000022,-0.00000044,-0.00000370,0.00000402,0.00000509,-0.00000150, 0.00000035,-0.00000019,0.00000298,0.00000214,-0.00000975,-0.00000197,- 0.00000136,0.00000167,-0.00000008,0.00000065,0.00000268,0.00000099,0.0 0000248,-0.00000145,0.00000057,0.00000025,-0.00000003,-0.00000080,-0.0 0000080,0.00000094,-0.00000070,0.00000002,0.00000183,0.00000023,-0.000 00004,-0.00000029,0.00000156,-0.00000002,-0.00000099,-0.00000143,-0.00 000066,0.00000097,-0.00000009,-0.00000019,0.00000147,0.00000069,0.0000 0002,-0.00000033,0.00000014,0.00000058,-0.00000023,-0.00000677,0.00001 237,-0.00000436,-0.00001516,0.00000345,0.00000448,0.00000040,0.0000003 4,-0.00000006,0.00000686,-0.00000860,0.00000273,0.00000083,-0.00000119 ,-0.00000059,-0.00000001,0.00001016,-0.00000595,-0.00000141,-0.0000028 6,-0.00000007,0.00000130,-0.00000177,0.00000167,0.00000002,-0.00000015 ,-0.00000103,0.00000095,0.00000181,-0.00000023,-0.00000041,-0.00000180 ,0.00000109,0.00000027,-0.00000180,0.00000045,-0.00000091,0.00000117,0 .00000076,0.00000110,0.00000035,0.00000028,-0.00000030,-0.00000218,-0. 00000003,0.00000025,-0.00000040,0.00000104,0.00000061,0.00000028,-0.00 000010,-0.00000019,0.00000001,-0.00000026,-0.00021442,-0.00012423,-0.0 0030401,-0.00000256,0.00000055,-0.00002305,0.00019326,0.00011162,-0.00 002996,0.00002056,0.00003701,0.00001473,-0.00097935,0.00087881,-0.0005 6474,-0.00085455,0.00055952,-0.00151250,-0.00297049,0.00125856,-0.0020 0067,0.00079699,-0.00106028,0.00086074,0.00048916,-0.00001899,-0.00018 413,0.00012673,0.00040185,0.00026539,-0.00004968,0.00018309,-0.0000603 5,-0.17668993,0.07095296,0.11242465,-0.01714462,0.01069347,0.01790858, 0.00442533,-0.00377869,-0.00541005,0.19173213,-0.00000451,0.00000108,0 .00000059,-0.00000789,0.00000385,-0.00001993,-0.00000084,-0.00000680,0 .00000104,0.00000642,0.00002504,-0.00002926,0.00001618,-0.00002316,0.0 0004420,-0.00000159,-0.00000263,0.00000259,-0.00000051,-0.00000095,0.0 0000031,-0.00000139,-0.00000062,0.00000195,-0.00000242,-0.00000069,0.0 0000035,-0.00015464,0.00007896,-0.00007944,-0.00029951,0.00004773,-0.0 0132668,0.00000282,-0.00000236,0.00001793,-0.00000003,-0.00000162,-0.0 0000116,-0.00000101,0.00000004,-0.00000188,0.00000154,0.00000017,0.000 00022,-0.00000129,0.00000003,-0.00000011,0.00000049,0.,0.00000049,0.00 000048,-0.00000055,0.00000068,0.,-0.00000091,0.00000023,0.00000024,0.0 0000035,0.00000045,0.00000006,0.00000112,-0.00000029,0.00000014,0.0000 0028,0.00000032,0.00000003,-0.00000033,-0.00000011,-0.00000005,0.00000 011,0.00000001,0.00000004,0.00000058,0.00000023,0.00000023,-0.00000053 ,-0.00000045,-0.00000003,-0.00000002,-0.00000018,0.00000007,0.00000007 ,-0.00000011,-0.00000018,0.00000002,0.00000004,0.00000004,0.00000023,0 .00000011,0.00000252,0.00000169,0.00000101,0.00000079,0.00000064,0.000 00002,-0.00000052,-0.00000054,-0.00000088,0.00000057,0.00000206,-0.000 00132,-0.00000016,0.00000028,-0.00000014,0.00000031,0.00000044,-0.0000 0022,0.00000073,0.00000025,0.00000009,-0.00000020,-0.00000013,-0.00000 009,-0.00000021,-0.00000008,-0.00000014,-0.00000029,0.00000001,0.00000 022,0.00000051,0.00000021,0.00000037,-0.00000009,-0.00000008,-0.000000 06,0.00000013,-0.00000012,-0.00000029,-0.00000044,0.00000002,-0.000000 13,0.00000006,-0.00000016,-0.00000006,-0.00000001,-0.00000021,0.000000 14,-0.00000028,0.00000010,0.,0.00000001,0.00000010,-0.00000006,0.00009 922,0.00021898,0.00017044,-0.00003477,-0.00002860,-0.00001164,0.000001 98,-0.00012955,-0.00001269,-0.00001172,-0.00002147,0.00000709,0.000343 25,-0.00032781,0.00020076,0.00069540,-0.00000122,0.00099694,-0.0129952 2,0.00466532,0.00971194,0.00008412,-0.00133953,0.00270518,0.00017095,- 0.00017305,-0.00001532,-0.00051920,0.00078177,0.00081596,-0.00006782,0 .00020903,0.00026303,0.07217941,-0.08491228,-0.06034703,-0.00294096,-0 .00015240,0.00207300,0.02251732,-0.00943293,-0.01752175,-0.07881394,0. 08902714,0.00001727,0.00000169,-0.00001444,-0.00001539,-0.00001444,0.0 0000329,0.00001029,-0.00000088,-0.00002926,-0.00004499,-0.00003002,0.0 0001541,-0.00004720,0.00007793,-0.00012054,-0.00001649,0.00000779,0.00 005136,-0.00001347,0.00000431,0.00001384,0.00000585,-0.00002593,0.0000 2811,-0.00000700,-0.00001347,0.00000690,-0.00003939,0.00035286,0.00058 135,0.00155297,-0.00044559,0.00185253,-0.00010436,0.00001796,-0.000219 61,0.00003033,0.00003098,-0.00001353,0.00000331,-0.00002540,-0.0000049 8,0.00000291,-0.00000124,-0.00000089,-0.00000822,0.00000164,0.00000902 ,-0.00000059,-0.00000075,0.00000150,0.00000367,0.00000530,-0.00000382, 0.00000060,0.00000378,0.00000010,-0.00000075,-0.00000165,-0.00000161,0 .00000075,-0.00000424,0.00000152,-0.00000225,-0.00000080,-0.00000147,0 .00000133,0.00000044,0.00000283,-0.00000141,-0.00000030,-0.00000101,0. 00000024,-0.00000033,0.00000003,-0.00000202,0.00000020,0.00000143,-0.0 0000050,-0.00000133,0.00000173,0.00000015,0.,0.00000080,-0.00000106,0. ,-0.00000040,0.00000001,-0.00000069,-0.00000042,0.00003200,0.00002229, -0.00001500,-0.00002517,0.00000245,0.00000878,-0.00000362,0.00000020,- 0.00000209,0.00000103,-0.00000318,0.00000370,-0.00000144,-0.00000198,0 .00000006,0.00000311,0.00000426,-0.00000471,0.00000105,-0.00000138,0.0 0000145,-0.00000046,0.00000010,0.00000014,0.00000030,0.00000031,0.0000 0035,0.00000032,-0.00000011,-0.00000007,-0.00000009,-0.00000094,0.0000 0149,-0.00000006,-0.00000085,0.00000015,0.00000103,0.,-0.00000063,-0.0 0000150,0.00000046,-0.00000010,-0.00000047,-0.00000125,0.00000070,0.00 000022,-0.00000039,0.00000057,-0.00000102,0.00000020,-0.00000012,0.000 00015,0.00000017,-0.00000011,0.00011147,-0.00021658,0.00010494,0.00010 843,0.00005169,0.00009183,-0.00051740,-0.00017656,-0.00013765,-0.00000 279,0.00001158,-0.00000281,-0.00012956,-0.00016445,-0.00044728,-0.0007 8115,0.00075604,-0.00001286,0.02140878,-0.01283253,-0.01735992,-0.0012 9195,0.00439122,-0.00523230,-0.00000099,0.00007850,0.00031061,0.001703 84,-0.00068903,-0.00107582,-0.00030041,0.00007791,0.00020507,0.1103041 2,-0.05887733,-0.13879395,-0.01150681,0.00642648,0.00919983,0.00277547 ,-0.00013341,-0.00321911,-0.12218466,0.06252182,0.15259563,-0.00023167 ,0.00004478,-0.00002907,-0.00066791,0.00015304,-0.00118928,-0.00009792 ,0.00017555,0.00016274,0.00006244,-0.00017725,0.00060114,0.00005801,0. 00000991,0.00004508,0.00003129,-0.00009189,-0.00026074,0.00006419,-0.0 0007281,-0.00009453,-0.00040177,0.00016110,-0.00053557,-0.00009743,0.0 0011160,-0.00007728,-0.00408076,0.00089453,-0.00277497,-0.01969084,-0. 03659960,-0.01764781,0.00066111,0.00098551,0.00124197,-0.00008868,-0.0 0004602,0.00012646,-0.00001591,0.00014512,0.00003501,-0.00000742,-0.00 000530,0.00000030,0.00005415,-0.00004541,-0.00006795,0.00000549,-0.000 00369,-0.00000539,-0.00003291,-0.00002964,0.00006483,0.00001086,-0.000 00383,-0.00000977,0.00000360,0.00000060,-0.00001067,-0.00001045,0.0000 0121,0.00000848,0.00000596,0.00000135,0.00000559,-0.00000331,0.0000047 3,-0.00001774,0.00000983,0.00000030,-0.00000501,-0.00000213,-0.0000028 6,0.00000027,-0.00000175,0.00000305,0.00000281,0.00001333,0.00000944,- 0.00001084,-0.00000135,-0.00000047,-0.00000990,-0.00000002,0.00000004, 0.00000274,-0.00000131,-0.00000148,0.00000174,-0.00005212,-0.00021233, 0.00014452,0.00022699,-0.00005128,-0.00008533,-0.00000223,-0.00000439, 0.00000219,-0.00005374,0.00011874,-0.00003548,0.00000140,0.00001804,0. 00000360,-0.00000167,-0.00007277,0.00006943,0.00002235,0.00004302,-0.0 0000413,-0.00001679,0.00001206,-0.00002300,-0.00000246,-0.00000040,0.0 0000134,-0.00002124,-0.00002076,0.00000352,0.00001157,0.00002965,-0.00 000959,-0.00000631,0.00001667,-0.00000747,0.00000537,-0.00001649,-0.00 001041,-0.00000848,-0.00000287,-0.00000479,0.00000470,0.00001912,0.000 00474,-0.00000228,0.00000653,-0.00001069,-0.00000315,-0.00000338,0.000 00129,0.00000091,-0.00000413,-0.00000031,-0.00130328,-0.00078598,0.005 89849,-0.00019442,-0.00015156,0.00000862,0.00029275,-0.00096654,-0.001 37692,-0.00002136,0.00018996,-0.00005498,0.00116026,-0.00224047,-0.001 05942,-0.00033458,-0.00014710,-0.00030242,-0.07174046,-0.00888318,0.00 208532,0.00382079,0.02427806,0.00462809,0.00065312,0.00048859,0.000130 70,0.00048063,-0.00012936,-0.00062088,-0.00351614,0.00353945,0.0035920 1,0.00094274,-0.00363734,0.00265329,-0.00002008,0.00029719,-0.00031421 ,0.00044987,0.00035626,-0.00001404,0.00009028,-0.00065883,-0.00040631, 0.56957402,0.00000181,0.00002633,0.00001558,-0.00036976,0.00026522,-0. 00047385,0.00009329,-0.00009203,-0.00014608,0.00007302,0.00038264,-0.0 0059347,0.00000134,0.00001776,0.00020953,-0.00001914,-0.00001399,0.000 12130,-0.00003543,-0.00000615,0.00003816,0.00010120,-0.00007826,0.0001 6176,0.00001607,-0.00006125,0.00001714,0.00188485,-0.00028426,0.000500 86,-0.01031429,-0.00547867,-0.00575449,-0.00020938,-0.00015192,-0.0006 8161,0.00006379,0.00008219,-0.00006554,0.00000749,-0.00008643,-0.00002 253,0.00000319,-0.00000326,-0.00000259,-0.00001885,-0.00000367,0.00002 074,-0.00000270,-0.00000471,0.00000339,0.00000515,0.00000980,-0.000008 22,0.00000006,0.00000115,0.00000210,0.00000008,-0.00000123,-0.00000045 ,0.00000002,0.00000087,0.00000236,0.00000019,0.00000048,0.,0.00000081, -0.00000057,0.00000215,-0.00000233,-0.00000090,-0.00000028,0.00000058, -0.00000157,-0.00000061,-0.00000136,0.,0.00000101,-0.00000170,-0.00000 174,0.00000346,0.00000020,-0.00000004,0.00000174,-0.00000061,0.0000001 2,-0.00000063,0.00000024,-0.00000116,-0.00000082,0.00008948,0.00013690 ,-0.00003638,-0.00009669,0.00001975,0.00003577,-0.00000535,0.00000223, -0.00000042,0.00000986,-0.00003542,0.00001149,-0.00000363,-0.00000820, -0.00000031,0.00001590,0.00001650,-0.00001103,0.00000902,0.00000417,0. 00000400,-0.00000612,0.00000024,-0.00000430,-0.00000149,-0.00000111,-0 .00000239,-0.00000221,-0.00000130,0.00000710,0.00000444,0.00000102,0.0 0001298,-0.00000423,-0.00000278,-0.00000637,0.00000335,-0.00000428,-0. 00000548,-0.00000522,0.00000109,-0.00000098,-0.00000264,-0.00000680,0. 00000254,0.00000115,-0.00000074,0.00000231,-0.00000278,0.00000040,-0.0 0000053,-0.00000042,-0.00000028,-0.00000136,-0.00027868,-0.00017725,-0 .00026932,0.00004808,-0.00006013,-0.00007222,0.00073332,0.00009787,0.0 0058769,0.00003746,-0.00004942,0.00012641,-0.00057360,0.00050597,0.000 90115,-0.00009265,-0.00004374,-0.00027364,-0.01585019,-0.18222616,-0.0 1470188,0.00404187,-0.02082196,-0.00691616,-0.00114492,0.00027327,0.00 033063,-0.00124748,0.00121455,0.00123340,0.00103325,0.00029178,-0.0008 0202,-0.00222373,-0.02637927,0.00350631,-0.00023204,0.00038635,-0.0011 0703,0.00011261,-0.00062741,0.00235476,0.00015735,0.00168488,-0.001974 42,-0.02206966,0.47300128,0.00002410,-0.00004486,0.00001866,0.00036441 ,-0.00023264,0.00075889,-0.00010818,0.00012917,0.00008126,0.00000301,- 0.00006223,0.00036096,-0.00001097,-0.00005509,0.00000320,0.00002380,-0 .00000773,-0.00016237,0.00003768,0.00000336,-0.00004208,-0.00016913,0. 00010982,-0.00026785,-0.00000238,0.00007141,-0.00001598,-0.00099728,0. 00045158,-0.00176046,-0.01126865,-0.01876533,-0.00891636,0.00035081,0. 00045290,0.00063018,-0.00008383,-0.00010867,0.00006757,-0.00000758,0.0 0010098,0.00001572,-0.00000381,0.00000366,0.00000318,0.00002089,-0.000 00114,-0.00002601,0.00000567,0.00000445,-0.00000373,-0.00000561,-0.000 01409,0.00000862,-0.00000045,-0.00000445,-0.00000242,0.00000102,0.0000 0266,0.00000152,-0.00000031,0.00000233,-0.00000134,0.00000061,0.000000 50,0.00000120,-0.00000315,-0.00000002,-0.00000316,0.00000325,0.0000017 6,0.00000044,-0.00000052,0.00000300,0.00000138,0.00000438,-0.00000159, -0.00000090,0.00000176,0.00000280,-0.00000352,-0.00000014,0.00000010,- 0.00000253,0.00000078,-0.00000018,0.00000072,-0.00000013,0.00000196,0. 00000123,-0.00014849,-0.00019267,0.00003198,0.00012984,-0.00002103,-0. 00005241,0.00000535,-0.00000128,0.00000205,-0.00002104,0.00004454,-0.0 0001041,0.00000576,0.00001040,0.00000121,-0.00001939,-0.00002254,0.000 01763,-0.00001852,-0.00000568,-0.00000359,0.00000802,0.00000044,0.0000 0479,0.00000383,0.00000085,0.00000384,0.00000753,0.00000004,-0.0000027 7,-0.00000354,0.00000175,-0.00001499,0.00000236,0.00000407,0.00000362, -0.00000404,0.00000372,0.00000591,0.00000790,-0.00000126,0.00000250,0. 00000354,0.00000826,-0.00000446,-0.00000140,0.00000173,-0.00000333,0.0 0000463,-0.00000073,0.00000113,0.00000019,0.00000002,0.00000158,-0.001 47118,-0.00099126,0.00184106,0.00006291,-0.00025845,0.00017117,0.00026 901,-0.00036334,-0.00020917,-0.00000711,0.00000187,0.00002928,0.000025 50,-0.00102655,0.00059353,-0.00000756,-0.00000258,-0.00038222,0.000316 97,-0.01380632,-0.07401964,-0.00002759,-0.02321171,-0.00578649,-0.0010 2648,0.00047731,0.00043811,-0.00063781,-0.00050757,0.00056890,0.002695 15,-0.00227903,-0.00236937,0.00581917,0.03192484,0.00327647,0.00030420 ,-0.00033433,0.00099031,0.00048105,0.00501568,-0.00554952,-0.00018013, 0.00017367,0.00111665,-0.00053526,-0.01813128,0.57566684,-0.00000812,- 0.00000587,0.00001623,0.00002075,0.00002664,-0.00004624,0.00002114,0.0 0002026,-0.00002833,-0.00003029,0.00001381,-0.00009505,0.00001862,0.00 000994,-0.00005561,0.00000625,-0.00003402,-0.00011099,0.00002448,-0.00 002114,-0.00003991,-0.00009734,0.00005716,-0.00012236,-0.00002571,0.00 003709,-0.00001980,-0.00055192,-0.00018664,-0.00077865,-0.00039521,-0. 00138640,-0.00079658,0.00025886,0.00021033,0.00045455,-0.00003343,-0.0 0002000,0.00005134,-0.00000742,0.00005834,0.00001332,-0.00000199,-0.00 000104,0.00000131,0.00001944,-0.00001507,-0.00002428,0.00000307,-0.000 00094,-0.00000163,-0.00001244,-0.00001032,0.00002930,0.00000350,0.0000 0101,-0.00000477,0.00000092,-0.00000034,-0.00000608,-0.00000319,-0.000 00303,0.00000456,0.00000095,-0.00000023,0.00000104,0.00000128,0.000002 24,-0.00000667,0.00000334,-0.00000020,-0.00000400,-0.00000120,-0.00000 163,-0.00000002,-0.00000318,0.00000095,0.00000164,0.00000513,0.0000034 8,-0.00000390,-0.00000035,0.00000017,-0.00000434,-0.00000031,-0.000000 03,0.00000116,-0.00000053,-0.00000116,0.00000078,-0.00002275,-0.000064 29,0.00003532,0.00006797,-0.00001184,-0.00002654,0.00000131,-0.0000000 5,0.00000286,-0.00002481,0.00002880,-0.00000911,0.00000008,0.00000551, 0.00000251,-0.00000276,-0.00002741,0.00002225,0.00000282,0.00000858,-0 .00000032,-0.00000331,0.00000499,-0.00000517,-0.00000023,0.,0.00000163 ,-0.00000323,-0.00000506,0.00000176,0.00000247,0.00000647,-0.00000385, -0.00000081,0.00000571,-0.00000180,0.00000051,-0.00000420,-0.00000129, -0.00000116,-0.00000132,-0.00000058,0.00000153,0.00000676,0.00000051,- 0.00000081,0.00000236,-0.00000376,-0.00000058,-0.00000114,0.00000052,0 .00000033,-0.00000141,-0.00000003,0.00002012,-0.00003793,0.00112717,-0 .00002445,0.00002106,-0.00003706,0.00008406,-0.00019863,0.00005194,-0. 00001836,-0.00001595,-0.00001912,0.00057027,-0.00036588,-0.00023351,0. 00015557,0.00013216,-0.00018747,-0.00612991,0.00274254,-0.00184192,0.0 0011442,0.00105512,0.00045414,0.00037771,0.00011016,-0.00003050,-0.000 02058,-0.00015339,0.00003727,0.00024165,-0.00011680,0.00017680,0.00003 461,0.00059540,-0.00004729,0.00008614,-0.00030087,0.00028905,0.0002533 1,-0.00001939,0.00014095,-0.00002048,-0.00009367,-0.00007792,-0.258245 25,-0.02675180,-0.10337118,0.27939885,0.00006067,-0.00005462,0.0000484 9,0.00023254,-0.00006429,0.00044047,-0.00001249,0.00001957,0.00000091, -0.00003190,-0.00003758,0.00003532,0.00003111,0.00000899,-0.00002613,0 .00001403,-0.00000932,-0.00012332,0.00003116,0.00000038,-0.00003773,-0 .00014739,0.00009042,-0.00022224,-0.00002494,0.00005949,-0.00001376,-0 .00173916,0.00036982,-0.00094039,-0.00272972,-0.00731194,-0.00368729,0 .00025562,0.00032353,0.00060096,-0.00006109,-0.00006217,0.00005518,-0. 00000708,0.00007784,0.00001628,-0.00000308,0.00000205,0.00000232,0.000 01978,-0.00000183,-0.00002170,0.00000286,0.00000325,-0.00000345,-0.000 00654,-0.00000987,0.00001280,0.00000137,-0.00000146,-0.00000262,0.0000 0038,0.00000124,-0.00000073,-0.00000071,0.00000049,-0.00000045,0.00000 032,-0.00000011,0.00000035,-0.00000071,0.00000140,-0.00000437,0.000002 62,0.00000053,-0.00000060,-0.00000079,0.00000025,0.00000029,0.00000078 ,0.00000019,-0.00000024,0.00000283,0.00000251,-0.00000330,-0.00000034, -0.00000002,-0.00000231,0.00000037,-0.00000007,0.00000068,-0.00000028, 0.00000050,0.00000072,-0.00010400,-0.00014159,0.00003440,0.00011041,-0 .00002396,-0.00004154,0.00000235,-0.00000223,0.00000070,-0.00001857,0. 00004781,-0.00001325,0.00000312,0.00000884,0.00000165,-0.00001324,-0.0 0002068,0.00001465,-0.00001160,-0.00000453,-0.00000273,0.00000546,0.00 000140,0.00000310,0.00000128,0.00000065,0.00000266,0.00000585,0.000002 11,-0.00000099,-0.00000346,0.00000110,-0.00001116,0.00000231,0.0000039 3,0.00000358,-0.00000078,0.00000459,0.00000257,0.00000313,-0.00000139, 0.00000049,0.00000251,0.00000709,-0.00000235,-0.00000110,0.00000138,-0 .00000300,0.00000219,-0.00000081,0.00000086,0.00000034,-0.00000013,0.0 0000113,-0.00036564,-0.00020202,0.00214464,-0.00005264,-0.00006883,0.0 0003848,-0.00018792,-0.00025887,-0.00073899,-0.00002036,0.00003150,-0. 00003916,0.00120317,-0.00039542,-0.00046189,-0.00003910,-0.00001016,0. 00016378,-0.02779057,-0.00196964,-0.01312478,-0.00084688,0.00129720,0. 00016904,0.00052625,-0.00029611,-0.00011515,0.00012048,0.00000326,-0.0 0005570,0.00005788,0.00033027,0.00039769,-0.00011528,0.00129610,-0.000 27786,0.00030441,-0.00039918,0.00052644,0.00038014,0.00032764,-0.00012 783,0.00005899,-0.00005589,0.00009848,-0.02337154,-0.04864263,-0.01068 473,0.02850698,0.05346770,-0.00007468,0.00001582,-0.00001257,-0.000300 58,0.00012945,-0.00049822,0.00003167,0.00001134,0.00000714,0.00006490, 0.00004148,-0.00008834,0.00001191,-0.00000164,0.00000914,-0.00000173,- 0.00002411,-0.00004025,0.00001118,-0.00002525,-0.00002095,-0.00004638, 0.00001569,-0.00007951,-0.00001796,0.00001043,-0.00001824,-0.00067781, 0.00021207,0.00003907,-0.00081047,-0.00222572,-0.00001147,0.00007507,0 .00008806,0.00020550,-0.00000238,0.00002136,0.00002384,-0.00000281,0.0 0001771,0.00000871,-0.00000046,-0.00000263,-0.00000026,0.00001034,-0.0 0001655,-0.00001392,0.00000013,-0.00000321,-0.00000020,-0.00001129,-0. 00000631,0.00002406,0.00000316,0.00000067,-0.00000388,0.00000089,-0.00 000090,-0.00000570,-0.00000330,-0.00000209,0.00000504,0.00000173,0.000 00009,0.00000139,0.00000070,0.00000079,-0.00000604,0.00000240,-0.00000 062,-0.00000326,-0.00000073,-0.00000210,-0.00000036,-0.00000334,0.0000 0152,0.00000170,0.00000453,0.00000264,-0.00000280,-0.00000042,-0.00000 008,-0.00000328,-0.00000019,0.00000007,0.00000092,-0.00000052,-0.00000 124,0.00000037,0.00002598,-0.00001174,0.00002226,0.00002943,-0.0000080 8,-0.00000364,-0.00000173,-0.00000014,0.00000128,-0.00001519,0.0000187 9,-0.00000216,-0.00000194,0.00000135,0.00000098,0.00000526,-0.00001986 ,0.00001945,0.00001169,0.00001548,-0.00000005,-0.00000812,0.00000477,- 0.00000920,-0.00000137,-0.00000033,-0.00000012,-0.00000866,-0.00000742 ,0.00000426,0.00000568,0.00001034,0.00000132,-0.00000354,0.00000473,-0 .00000446,0.00000254,-0.00000939,-0.00000445,-0.00000425,-0.00000053,- 0.00000159,0.00000059,0.00000433,0.00000252,-0.00000047,0.00000192,-0. 00000272,-0.00000208,-0.00000091,0.00000007,0.00000018,-0.00000170,-0. 00000075,0.00033525,0.00018526,0.00104477,-0.00002408,-0.00000968,0.00 000695,-0.00028406,-0.00001512,-0.00051576,-0.00000511,0.00002048,-0.0 0002854,0.00097700,-0.00013920,-0.00019553,-0.00012202,-0.00004409,0.0 0015327,-0.00397844,0.00108473,-0.00434716,-0.00027053,0.00037092,0.00 009280,0.00022249,-0.00048451,0.00001188,-0.00006259,-0.00000246,-0.00 003610,0.00018883,0.00015581,0.00006444,0.00014128,0.00047479,-0.00013 957,0.00003043,0.00032763,0.00012849,0.00010784,-0.00015318,-0.0000126 3,0.00008104,-0.00006069,0.00002687,-0.10351002,-0.01231546,-0.0944787 2,0.11346344,0.01482205,0.09913018,0.00001068,-0.00000192,0.00000727,0 .00004740,-0.00002681,0.00023634,-0.00000945,-0.00001121,0.00001989,0. 00002415,0.00001009,-0.00001356,0.00000364,-0.00001492,0.00004648,0.00 000725,0.00000819,0.00001858,-0.00000581,0.00000904,0.00001007,0.00002 904,-0.00000836,0.00002925,0.00001555,-0.00000936,0.00000649,0.0003681 2,0.00004402,0.00000737,0.00118186,0.00117107,0.00041760,-0.00004282,- 0.00002300,-0.00011016,0.00000160,-0.00000953,-0.00001237,0.00000268,- 0.00001057,-0.00000407,-0.00000104,0.00000079,-0.00000005,-0.00000424, 0.00000419,0.00000514,-0.00000040,0.00000073,-0.00000008,0.00000259,0. 00000251,-0.00001139,-0.00000183,-0.00000156,0.00000165,-0.00000026,0. 00000073,0.00000299,0.00000116,0.00000239,-0.00000231,0.00000055,0.000 00026,0.00000003,-0.00000148,-0.00000141,0.00000142,-0.00000076,0.0000 0025,0.00000202,0.00000047,0.00000053,0.00000004,0.00000224,0.00000008 ,-0.00000087,-0.00000174,-0.00000090,0.00000093,-0.00000003,-0.0000000 9,0.00000158,0.00000087,0.00000008,-0.00000028,0.00000018,0.00000073,- 0.00000017,-0.00001590,0.00000540,-0.00000622,-0.00001391,0.00000407,0 .00000303,0.00000115,0.00000027,-0.00000017,0.00000781,-0.00001054,0.0 0000220,0.00000132,-0.00000086,-0.00000041,-0.00000199,0.00001178,-0.0 0000763,-0.00000410,-0.00000586,-0.00000056,0.00000291,-0.00000237,0.0 0000344,0.00000037,-0.00000018,-0.00000083,0.00000251,0.00000291,0.000 00016,-0.00000097,-0.00000301,0.00000065,0.00000071,-0.00000228,0.0000 0112,-0.00000172,0.00000282,0.00000183,0.00000208,0.00000031,0.0000005 4,-0.00000024,-0.00000247,-0.00000100,0.00000021,-0.00000076,0.0000013 7,0.00000119,0.00000047,-0.00000008,-0.00000026,0.00000023,-0.00000021 ,-0.00021562,-0.00004564,-0.00045560,0.00001439,-0.00001585,0.00000186 ,0.00008502,-0.00012476,0.00008698,0.00001174,-0.00002779,0.00004177,- 0.00148988,-0.00083074,0.00012008,-0.00174046,-0.00155650,-0.00067006, 0.00161629,-0.00432111,-0.00444721,0.00059079,-0.00022782,-0.00032259, 0.00042319,-0.00022335,-0.00002922,-0.00011124,-0.00014045,0.00001696, 0.00039198,-0.00015113,0.00014972,0.00027149,0.00009499,-0.00034289,-0 .00001076,0.00003815,0.00012263,0.00007082,0.00004178,-0.00015427,-0.0 0009405,0.00038750,-0.00018051,-0.17216661,0.07040529,0.11226579,-0.01 715607,0.01082575,0.01846361,0.18771534,-0.00001703,0.00002609,-0.0000 1840,0.00001431,-0.00003265,-0.00013034,-0.00004838,0.00005133,0.00004 890,-0.00002648,-0.00012385,0.00026932,-0.00002672,0.00001726,-0.00004 384,-0.00000526,0.00001595,0.00003181,-0.00000638,0.00000527,0.0000107 4,0.00002881,-0.00000876,0.00002746,0.00000968,-0.00000973,0.00000491, -0.00002829,0.00021317,0.00051406,0.00142663,0.00131675,0.00122936,-0. 00009746,-0.00007270,-0.00010983,0.00001118,0.00000057,-0.00001180,0.0 0000111,-0.00001260,-0.00000227,0.00000224,0.00000063,0.,-0.00000714,0 .00000474,0.00000740,-0.00000042,0.00000063,0.00000130,0.00000288,0.00 000184,-0.00000700,-0.00000091,-0.00000002,0.00000107,-0.00000012,0.00 000003,0.00000144,0.00000037,0.00000014,-0.00000138,-0.00000055,0.,-0. 00000028,-0.00000112,-0.00000116,0.00000273,-0.00000087,0.00000063,0.0 0000089,0.00000044,0.00000159,0.00000075,0.00000152,-0.00000073,-0.000 00024,-0.00000125,-0.00000102,0.00000088,0.00000020,0.00000011,0.00000 091,-0.00000005,-0.00000004,-0.00000022,0.00000005,0.00000061,-0.00000 002,0.00000854,0.00000683,-0.00000426,-0.00001546,0.00000210,0.0000069 9,-0.00000031,-0.00000002,-0.00000106,0.00000591,-0.00000884,0.0000020 2,0.00000012,-0.00000137,-0.00000068,0.00000120,0.00000848,-0.00000590 ,0.00000100,-0.00000065,-0.00000084,0.00000001,-0.00000144,0.00000087, 0.00000020,-0.00000009,-0.00000027,-0.00000090,0.00000024,-0.00000254, -0.00000050,-0.00000222,0.00000047,0.00000036,-0.00000159,0.00000066,- 0.00000079,0.00000164,0.00000067,0.00000072,0.00000046,0.00000064,-0.0 0000046,-0.00000193,-0.00000012,0.00000029,-0.00000060,0.00000104,0.00 000004,0.00000037,-0.00000016,-0.00000007,0.00000033,-0.00000006,0.000 14417,0.00014795,-0.00016743,0.00009133,-0.00000560,0.00010488,-0.0003 9539,0.00011494,-0.00022652,-0.00000495,-0.00001392,0.00000263,-0.0000 3692,-0.00012597,-0.00029683,-0.00102722,-0.00062830,-0.00012883,0.024 71380,-0.01235532,-0.01970258,-0.00275534,-0.00662179,-0.00036679,-0.0 0020215,0.00013665,0.00028323,-0.00015385,0.00008755,-0.00001749,0.001 53144,-0.00104068,-0.00159935,0.00073789,0.00212488,-0.00145655,-0.000 00590,-0.00002910,0.00011250,-0.00029857,0.00038957,-0.00004576,-0.000 48709,-0.00025338,0.00078104,0.06735655,-0.08341793,-0.05923100,-0.003 54726,0.00057660,0.00300293,-0.07480111,0.09337056,0.00004857,-0.00004 446,0.00001188,-0.00010319,0.00005048,0.00007022,0.00009641,-0.0000880 2,-0.00010141,-0.00002291,0.00016969,-0.00038311,-0.00001143,0.0000230 5,-0.00004214,-0.00001777,0.00000458,0.00003654,-0.00000885,0.00000450 ,0.00000618,0.00000302,-0.00001963,0.00001736,-0.00001810,-0.00000799, 0.00000069,-0.00019799,0.00012034,0.00039393,0.00084897,0.00005054,-0. 00001788,-0.00007198,-0.00003528,-0.00011082,0.00002309,0.00003344,-0. 00000713,0.00000192,-0.00002016,-0.00000290,0.00000262,-0.00000118,-0. 00000031,-0.00000515,0.00000020,0.00000668,-0.00000067,-0.00000084,0.0 0000111,0.00000263,0.00000341,0.00000363,0.00000089,0.00000380,-0.0000 0151,-0.00000075,-0.00000169,-0.00000282,0.00000123,-0.00000485,0.0000 0311,-0.00000235,-0.00000088,-0.00000162,0.00000374,0.00000112,0.00000 017,-0.00000117,-0.00000114,-0.00000227,-0.00000031,-0.00000115,-0.000 00062,-0.00000431,0.00000003,0.00000150,0.00000038,-0.00000055,0.00000 090,0.00000009,-0.00000006,-0.00000002,-0.00000133,-0.00000006,-0.0000 0021,-0.00000006,-0.00000081,-0.00000031,0.00003092,0.00002365,-0.0000 1971,-0.00001755,-0.00000029,0.00001183,-0.00000353,-0.00000083,-0.000 00180,-0.00000144,0.00000538,0.00000337,-0.00000277,-0.00000198,-0.000 00007,0.00000276,-0.00000478,-0.00000068,0.00000084,-0.00000116,0.0000 0257,-0.00000065,0.00000132,-0.00000091,-0.00000026,0.00000058,0.00000 059,0.00000131,-0.00000010,0.00000305,-0.00000048,0.00000184,0.0000011 6,-0.00000083,0.00000059,-0.00000037,0.00000285,-0.00000131,-0.0000020 8,-0.00000332,0.00000026,-0.00000124,-0.00000025,0.00000067,0.00000093 ,-0.00000014,-0.00000010,-0.00000032,-0.00000128,-0.00000011,-0.000000 12,0.00000027,0.00000025,0.00000033,0.00016824,0.00008982,0.00019708,0 .00004408,0.00002055,0.00004355,-0.00025770,0.00011280,-0.00027053,-0. 00000636,0.00001359,-0.00000605,0.00014264,0.00001246,-0.00037776,-0.0 0013231,-0.00004318,0.00019131,0.00364218,-0.00064787,-0.00530205,-0.0 0113544,-0.00148622,0.00047420,0.00021513,0.00012366,0.00006936,-0.000 22727,0.00014334,0.00037200,0.00056653,-0.00037224,0.00019681,-0.00061 922,0.00080162,0.00047504,-0.00013307,-0.00004380,-0.00001214,-0.00019 209,-0.00007140,-0.00003636,0.00016891,-0.00012846,0.00032367,0.111924 63,-0.06103836,-0.14310399,-0.01072146,0.00634388,0.00841206,-0.122778 48,0.06816457,0.15188390,0.00007740,-0.00004303,0.00002787,0.00046691, -0.00045634,0.00013455,0.00004819,-0.00009916,-0.00011248,0.00018539,- 0.00006247,0.00030749,-0.00004812,0.00004098,-0.00002844,-0.00001047,0 .00001363,0.00001909,-0.00000852,0.00002171,0.00000762,0.00001114,0.00 000573,0.00001306,0.00000548,0.00000034,0.00001755,0.00005363,0.000028 26,0.00011962,0.00106283,0.00026942,0.00132477,-0.00002427,-0.00003950 ,-0.00008303,0.00001481,-0.00000924,0.00000584,0.00000244,-0.00000882, -0.00000322,0.00000063,0.00000125,0.00000032,-0.00000601,0.00001113,0. 00000769,-0.00000029,0.00000231,-0.00000032,0.00000917,0.00000538,-0.0 0000880,-0.00000126,0.00000347,0.00000064,-0.00000195,-0.00000097,0.00 000023,0.00000357,-0.00000550,-0.00000193,-0.00000415,-0.00000173,-0.0 0000308,0.00000352,0.00000085,0.00000256,-0.00000210,-0.00000096,-0.00 000043,-0.00000053,-0.00000083,-0.00000132,-0.00000182,-0.00000195,-0. 00000008,-0.00000136,-0.00000155,0.00000227,0.00000002,-0.00000006,0.0 0000164,-0.00000110,-0.00000005,-0.00000053,0.00000006,-0.00000021,-0. 00000049,-0.00003685,-0.00002381,-0.00003726,-0.00000376,-0.00000156,0 .00000286,-0.00000071,-0.00000035,-0.00000069,-0.00000319,0.00000053,0 .00000493,-0.00000038,-0.00000069,-0.00000021,-0.00000317,0.00000271,- 0.00001179,-0.00000849,-0.00000765,-0.00000023,0.00000559,-0.00000184, 0.00000554,0.00000156,0.00000131,0.00000162,0.00000526,0.00000504,-0.0 0000733,-0.00000946,-0.00000595,-0.00000871,0.00000402,-0.00000179,0.0 0000649,0.00000181,0.00000292,0.00000595,0.00000385,0.00000041,0.00000 263,-0.00000066,0.00000107,-0.00000053,-0.00000006,-0.00000125,0.00000 101,0.00000107,0.00000033,-0.00000012,0.00000049,0.00000128,0.00000142 ,0.00012393,-0.00001728,-0.00026598,0.00001571,-0.00000393,-0.00000580 ,0.00000957,-0.00000897,-0.00012135,-0.00000251,0.00000043,-0.00000360 ,-0.00009059,0.00045277,0.00016588,0.00016708,-0.00003041,0.00006562,- 0.00276443,-0.00392288,0.00529159,-0.00015829,0.00046108,-0.00037629,0 .00000487,0.00000177,-0.00009682,0.00006507,0.00021910,-0.00003701,-0. 00012193,-0.00009585,0.00002326,0.00005579,-0.00147137,-0.00039625,0.0 0023322,-0.00008220,0.00031428,0.00065177,-0.00040223,0.00036498,0.000 10495,0.00011084,-0.00039734,-0.04539068,0.00255813,-0.00312744,0.0011 2615,0.01497395,-0.02398324,0.00014115,-0.01210941,0.01876775,0.043937 56,0.00004057,-0.00002554,0.00001979,0.00002674,0.00002016,0.00020133, -0.00018083,0.00005297,0.00016588,-0.00009637,-0.00006808,0.00058178,- 0.00001277,0.00000988,0.00003795,0.00001068,0.00001640,0.00001977,-0.0 0000128,0.00001248,0.00001011,0.00003169,0.00000044,0.00003369,0.00001 088,-0.00000277,0.00001077,0.00009159,-0.00011125,0.00004179,0.0019457 7,0.00207644,0.00112662,-0.00006123,-0.00006595,-0.00006681,-0.0000092 0,-0.00001967,-0.00001312,0.00000082,-0.00000496,-0.00000324,0.0000002 1,0.00000195,0.00000077,-0.00000438,0.00001014,0.00000578,-0.00000034, 0.00000178,0.00000026,0.00000457,0.00000277,-0.00001598,-0.00000383,-0 .00000257,0.00000221,-0.00000079,0.00000089,0.00000422,0.00000217,0.00 000137,-0.00000654,0.00000024,0.00000014,-0.00000032,-0.00000141,-0.00 000116,0.00000428,-0.00000087,0.00000079,0.00000315,0.00000074,0.00000 167,0.00000034,0.00000276,-0.00000022,-0.00000232,-0.00000273,-0.00000 196,0.00000121,0.00000020,0.00000010,0.00000208,0.00000098,0.,-0.00000 030,0.00000022,0.00000115,-0.00000015,-0.00002875,0.00000057,-0.000008 50,-0.00000829,0.00000259,0.00000098,0.00000217,-0.00000012,-0.0000009 2,0.00001049,-0.00000934,0.00000004,0.00000200,-0.00000012,-0.00000038 ,-0.00000580,0.00001536,-0.00001485,-0.00000499,-0.00001943,0.00000402 ,0.00000696,-0.00000297,0.00000751,-0.00000167,0.00000061,-0.00000149, 0.00000543,0.00001647,-0.00000124,0.00000042,-0.00000645,0.00000026,0. 00000454,-0.00000302,0.00000490,-0.00000584,0.00000367,0.00000442,0.00 000334,-0.00000005,0.00000061,-0.00000058,-0.00000335,-0.00000087,0.00 000042,-0.00000122,0.00000198,0.00000133,0.00000068,-0.00000033,-0.000 00019,0.00000067,0.00000013,-0.00017074,0.00002653,-0.00056055,-0.0000 1094,-0.00002338,-0.00002220,-0.00000364,-0.00002213,0.00013412,-0.000 00637,-0.00001162,-0.00000789,-0.00033507,0.00001014,-0.00006711,-0.00 002267,-0.00002795,-0.00003864,0.00082415,-0.01688631,0.02919184,-0.00 068494,0.00161333,0.00144264,0.00003843,-0.00005299,-0.00006920,0.0002 2917,-0.00018449,-0.00071946,-0.00022796,0.00035960,-0.00018889,-0.001 38232,-0.00644713,-0.00276384,0.00012553,0.00020378,-0.00025194,-0.000 20074,-0.00123433,0.00197744,-0.00011232,0.00012833,-0.00011637,0.0013 6894,-0.10972098,0.11122496,-0.00021756,0.00164892,-0.00538168,-0.0004 9333,0.00616563,-0.01229455,-0.00045360,0.12252951,-0.00006286,0.00004 837,0.00000694,-0.00040556,-0.00029919,-0.00118606,0.00001274,0.000176 97,-0.00019747,0.00032494,0.00037892,-0.00163968,-0.00000423,-0.000061 80,0.00023719,0.00000448,-0.00000138,-0.00000888,-0.00000405,-0.000013 27,-0.00000294,-0.00000385,-0.00000106,-0.00001883,0.00000251,-0.00000 254,-0.00001730,-0.00010479,0.00003378,0.00001016,0.00047717,-0.000107 39,0.00108020,0.00002696,0.00001771,0.00005004,0.00000015,0.00000448,- 0.00000900,0.00000088,0.00000430,0.00000342,-0.00000058,-0.00000062,-0 .00000042,0.00000344,-0.00000364,-0.00000643,-0.00000004,-0.00000118,0 .00000045,-0.00000092,-0.00000353,0.00000670,0.00000091,-0.00000393,-0 .00000189,0.00000097,0.00000024,-0.00000059,0.00000273,0.00000232,0.00 000225,0.00000208,0.00000181,0.00000220,0.00000050,0.00000125,-0.00000 424,0.00000027,-0.00000067,-0.00000076,0.,-0.00000020,0.00000029,-0.00 000117,0.00000007,0.00000157,0.00000075,0.00000138,-0.00000098,-0.0000 0013,-0.00000020,-0.00000081,-0.00000021,0.,0.00000023,-0.00000002,0.0 0000026,0.00000025,0.00001882,-0.00001153,0.00002915,0.00000268,-0.000 00078,0.00000366,-0.00000045,-0.00000006,0.00000077,0.00000088,0.00000 234,-0.00000002,-0.00000012,0.00000040,-0.00000117,0.00000594,-0.00000 195,0.00000781,0.00001443,0.00001121,-0.00000350,-0.00000622,0.0000000 2,-0.00000714,-0.00000309,-0.00000057,-0.00000396,-0.00000670,-0.00000 406,0.00000133,0.00000289,0.00000793,0.00000335,-0.00000258,0.00000135 ,-0.00000262,0.00000064,-0.00000664,-0.00000250,-0.00000313,0.00000021 ,-0.00000158,-0.00000029,0.00000078,0.00000226,0.00000003,0.00000039,- 0.00000038,-0.00000162,-0.00000010,-0.00000031,-0.00000006,-0.00000098 ,-0.00000111,0.00051636,0.00040842,0.00013444,0.00000680,-0.00001275,- 0.00001376,-0.00005175,0.00000797,-0.00005034,-0.00000592,-0.00000678, -0.00000269,0.00053730,0.00020451,-0.00024088,-0.00004836,0.00002962,0 .00001097,-0.00012901,-0.00439298,0.00427364,-0.00026124,-0.00024802,0 .00072488,0.00010086,0.00004130,0.00002595,-0.00044017,0.00002783,0.00 011478,0.00004135,0.00003233,0.00012516,-0.00014221,-0.00108103,0.0005 7955,0.00006914,-0.00016605,0.00003643,-0.00008491,-0.00029687,0.00051 789,-0.00012145,-0.00014601,0.00009156,-0.00217455,0.11511230,-0.24927 279,0.00246994,0.00493047,-0.00883192,-0.00257750,0.00896992,-0.013475 07,0.00195464,-0.12332862,0.26680127,0.00004885,0.00004794,-0.00005557 ,-0.00005524,-0.00007979,-0.00008112,-0.00001080,-0.00001982,0.0000104 3,0.00003987,0.00000622,0.00001150,0.00011612,-0.00002033,0.00005806,- 0.01315069,-0.01304958,0.01137369,-0.00068568,-0.00073116,0.00152694,0 .00955274,0.00768081,-0.00337798,0.00018640,0.00162201,-0.00124881,-0. 01213884,-0.01326332,-0.00525649,-0.00022924,-0.00027849,-0.00140098,- 0.09496736,-0.04620147,0.01350525,-0.00120016,0.00234030,0.00050543,-0 .00114516,-0.00000786,0.00058217,-0.00135580,-0.00039719,0.00141079,-0 .00016583,-0.00079132,-0.00004441,-0.00004511,0.00000944,-0.00002860,0 .00021519,0.00021334,-0.00015272,-0.00005236,0.00003671,0.00004820,-0. 00000137,-0.00003790,0.00002790,0.00000535,-0.00000089,-0.00000696,0.0 0000919,0.00000311,-0.00000079,0.00001742,-0.00002212,0.00006339,-0.00 004413,-0.00000369,0.00002400,0.00000591,-0.00000031,-0.00000722,-0.00 000271,0.00000091,-0.00000477,-0.00008777,-0.00006833,0.00008269,0.000 01279,0.00001153,0.00006187,0.00000595,0.00000321,-0.00001323,0.000005 78,0.00000182,-0.00000835,-0.00298635,0.00078051,0.00021698,0.00050612 ,0.00018095,-0.00008148,0.00003696,0.00129105,-0.00048748,0.00031284,0 .00053771,-0.00018120,-0.00000438,0.00001524,-0.00007428,-0.00034163,- 0.00035784,0.00022882,-0.00006565,0.00004221,0.00000794,0.00003523,0.0 0002158,-0.00002505,-0.00000360,-0.00000956,0.00000125,0.00000863,-0.0 0000502,-0.00000096,0.00001252,0.00006339,-0.00012821,-0.00000341,0.00 007156,0.00002107,0.00000138,-0.00000475,0.00000638,0.00000048,-0.0000 1599,0.00000048,0.00005806,0.00018189,-0.00003656,-0.00003190,0.000026 82,-0.00007612,0.00001143,-0.00001104,0.00001112,0.00000496,-0.0000169 3,0.00000265,0.00227705,-0.00098362,0.00058374,0.00002954,-0.00013833, 0.00008437,-0.00104289,0.00035034,0.00136291,-0.00003692,-0.00023040,- 0.00015921,-0.00071765,0.00000957,-0.00050438,-0.00002057,0.00011434,- 0.00007695,0.00048291,0.00019050,-0.00002927,-0.00003717,-0.00002966,- 0.00005036,-0.00003731,0.00000468,-0.00000755,0.00000716,0.00001416,-0 .00000161,0.00001337,-0.00000641,0.00000911,-0.00019223,-0.00006079,-0 .00003787,-0.00003354,0.00003980,-0.00006705,0.00001335,0.00000625,0.0 0001491,0.00000857,-0.00000264,0.00002501,-0.00005525,0.00005350,-0.00 002224,-0.00003122,-0.00003211,-0.00001495,0.00001212,0.00000645,0.000 00670,0.00000822,0.00000238,-0.00000396,0.38171259,0.00000366,0.000079 82,0.00011457,0.00001660,0.00000994,0.00004041,-0.00000680,-0.00001166 ,-0.00000530,-0.00003189,0.00000665,-0.00000635,-0.00011964,-0.0000100 1,-0.00000174,-0.00043591,0.00581475,0.00082579,0.00032150,0.00036764, -0.00097746,-0.01111121,-0.02107943,0.01104900,-0.00023697,-0.00197849 ,0.00123061,-0.01004770,-0.00471424,-0.00407997,-0.00074982,0.00014774 ,-0.00005866,-0.04629853,-0.11252047,0.01840070,0.00041650,-0.00180449 ,-0.00059409,0.00080435,-0.00000516,-0.00022051,0.00117177,0.00042509, -0.00093283,0.00040543,0.00025750,-0.00030569,-0.00004074,0.00002240,- 0.00006251,-0.00010587,-0.00025912,0.00020662,0.00003416,-0.00002891,- 0.00001977,-0.00000157,0.00002420,-0.00001354,-0.00000167,0.00000430,- 0.00000017,-0.00000846,-0.00000267,-0.00000045,-0.00001034,0.00002532, -0.00007604,0.00003937,-0.00000093,-0.00001300,-0.00000905,0.00000076, 0.00000577,0.00000305,-0.00000026,0.00000256,0.00008120,0.00005775,-0. 00007297,-0.00001546,-0.00000740,-0.00004451,-0.00000759,-0.00000061,0 .00000951,-0.00000410,0.00000589,0.00000950,0.00313776,-0.00099348,-0. 00072498,-0.00046444,-0.00010257,0.00014647,0.00009488,-0.00131553,0.0 0065039,-0.00086498,-0.00026894,0.00030704,0.00002334,-0.00000189,-0.0 0000441,0.00028671,0.00034868,-0.00011494,0.00005961,-0.00005712,-0.00 000184,-0.00003372,-0.00002881,0.00003103,0.00000157,0.00000641,-0.000 00278,-0.00000390,0.00000776,0.00000076,-0.00001317,-0.00004772,0.0000 9572,-0.00000123,-0.00006831,-0.00001068,-0.00000027,0.00000704,-0.000 00658,0.00000054,0.00001307,-0.00000090,-0.00005730,-0.00017044,0.0000 3055,0.00003377,-0.00002957,0.00007288,-0.00000402,0.00001121,-0.00000 832,-0.00000254,0.00001543,-0.00000395,0.00104260,-0.00142115,-0.00003 005,-0.00006960,0.00008933,-0.00003665,-0.00012490,0.00025730,0.000685 93,0.00003544,0.00004922,0.00011502,0.00008544,0.00013528,0.00015229,- 0.00000133,-0.00004177,0.00001308,0.00017547,0.00009518,-0.00000933,-0 .00000705,-0.00001360,-0.00002619,-0.00001290,0.00000165,0.00000264,0. 00000291,0.00000003,0.00000218,0.00000116,0.00000295,0.00000017,-0.000 07228,-0.00002814,-0.00001217,-0.00000345,0.00000790,-0.00002530,0.000 00803,-0.00000008,0.00000657,0.00000546,0.00000128,0.00000276,-0.00001 868,0.00001376,-0.00000498,-0.00001078,-0.00001052,-0.00000610,0.00000 224,0.00000108,0.00000137,0.00000484,0.00000061,-0.00000083,0.18203098 ,0.41805380,0.00001890,0.00021524,0.00006340,-0.00009721,0.00000442,-0 .00006076,-0.00001709,0.00001838,-0.00001676,0.00006874,0.00004838,0.0 0003879,-0.00001955,-0.00017804,0.00005474,0.01628417,0.01359022,-0.00 796014,0.00086816,0.00039226,-0.00203179,0.00553007,0.01068186,-0.0017 9176,-0.00017512,0.00079315,-0.00061325,-0.01833964,-0.01492650,-0.000 13559,-0.00131850,-0.00088694,-0.00338939,0.01196721,0.01612891,-0.062 73082,0.00168741,-0.00268815,0.00094393,0.00095450,0.00090783,-0.00036 047,0.00110798,0.00006446,-0.00079801,0.00050095,0.00066077,0.00000906 ,-0.00000099,-0.00002244,-0.00002402,-0.00062470,-0.00045709,0.0001535 6,0.00005395,-0.00005880,-0.00005687,0.00000659,0.00004352,-0.00004276 ,-0.00001847,0.00000347,0.00001092,0.00000023,-0.00000121,0.00001011,- 0.00005286,0.00003210,-0.00004332,0.00005107,0.00000436,-0.00003231,-0 .00000789,-0.00000698,0.00000939,0.00000649,-0.00000151,0.00001018,0.0 0016917,0.00015727,-0.00019098,-0.00003240,-0.00003497,-0.00011626,-0. 00000817,0.00000213,0.00002399,-0.00000291,-0.00000706,0.00001256,-0.0 0087641,0.00097679,0.00112053,0.00050763,-0.00038243,-0.00027181,-0.00 012129,0.00025792,-0.00010870,0.00023050,0.00031600,0.00006551,-0.0000 2387,-0.00000615,-0.00002480,-0.00024498,-0.00029793,-0.00017244,-0.00 003066,0.00001262,-0.00000394,0.00000808,0.00002010,-0.00001524,0.0000 0303,0.00000002,0.00000904,0.00000210,-0.00001628,0.00000800,0.0000034 1,-0.00002738,-0.00001920,0.00000225,0.00002096,-0.00000224,0.00000342 ,-0.00000209,0.00000511,-0.00000484,-0.00000357,0.00000261,0.00004951, 0.00014221,-0.00004442,-0.00003308,0.00001895,-0.00005450,-0.00000152, -0.00000497,0.00000697,0.00000510,-0.00000632,0.00000773,0.00293622,-0 .00171082,0.00011221,0.00000484,-0.00027943,-0.00004096,-0.00055778,0. 00174121,0.00185434,0.00003854,0.00005609,0.00014116,-0.00178354,-0.00 013613,-0.00015540,-0.00002711,0.00013392,-0.00011310,0.00120699,0.000 52784,-0.00008031,-0.00007638,-0.00006873,-0.00013809,-0.00008654,0.00 001445,-0.00000479,0.00001861,0.00002565,-0.00000373,0.00002351,-0.000 00855,0.00001854,-0.00047168,-0.00015885,-0.00007924,-0.00007319,0.000 09997,-0.00017699,0.00002359,0.00001554,0.00003039,0.00001746,-0.00001 004,0.00004477,-0.00013056,0.00013459,-0.00005121,-0.00007348,-0.00007 840,-0.00003704,0.00002353,0.00001557,0.00001701,0.00001908,0.00000664 ,-0.00001030,0.10921208,-0.11113343,0.57993600,0.00000380,0.00000424,0 .00000954,-0.00000657,0.00000342,-0.00000434,-0.00000201,-0.00000747,0 .00000081,-0.00000107,0.00000209,-0.00000327,0.00000794,0.00000118,0.0 0001376,0.00118029,0.00089861,-0.00094934,-0.00010205,-0.00035696,0.00 023766,-0.00056487,0.00005991,-0.00042519,0.00014077,0.00001145,-0.000 06850,-0.00175761,-0.00217271,0.00028027,0.00017826,-0.00021652,-0.000 68525,-0.00960238,-0.00737994,-0.00863341,0.00013952,0.00011571,-0.000 01641,-0.00201379,0.00007557,-0.00002841,-0.00115167,-0.00018867,0.000 50294,-0.00009071,0.00015175,-0.00046846,-0.00002773,-0.00000283,-0.00 002631,0.00018163,0.00000957,-0.00011147,-0.00001745,-0.00000031,0.000 03214,-0.00000336,-0.00001348,0.00000768,0.00000150,-0.00000011,-0.000 00314,-0.00000038,0.00000398,-0.00000068,-0.00000597,0.00000276,0.0000 0279,-0.00000489,-0.00000224,0.00000578,0.00000061,0.00000013,-0.00000 142,0.00000118,-0.00000042,-0.00000191,-0.00002166,-0.00001357,0.00002 180,-0.00000097,0.00000216,0.00001135,0.00000474,0.00000076,-0.0000110 4,0.00000178,-0.00000043,-0.00000163,0.00006759,0.00034753,-0.00024609 ,-0.00040678,0.00074700,0.00025283,0.00034538,0.00067827,0.00008771,0. 00020853,-0.00002058,-0.00001512,-0.00000060,-0.00001410,-0.00001614,0 .00003696,-0.00000614,-0.00000404,-0.00000525,0.00001403,-0.00000416,0 .00000800,0.00000117,-0.00000194,-0.00000145,0.00000001,-0.00000226,0. 00000129,0.00000143,0.00000172,-0.00000397,-0.00000084,-0.00000129,0.0 0000169,0.00000135,-0.00000090,-0.00000117,0.00000110,0.00000069,0.000 00367,-0.00000140,-0.00000070,-0.00000362,-0.00000225,0.00000641,0.000 00279,0.00000216,-0.00000033,0.00000431,-0.00000146,-0.00000145,-0.000 00060,-0.00000195,-0.00000023,0.00064850,-0.00022310,0.00021745,0.0000 1679,-0.00005586,0.00000921,-0.00005272,0.00048305,0.00057435,0.000105 30,-0.00016765,-0.00005429,-0.00052070,0.00001347,-0.00034995,-0.00000 967,0.00003153,-0.00002452,0.00013788,-0.00000180,-0.00001395,-0.00000 710,-0.00000618,-0.00000445,-0.00000708,0.00000055,-0.00000425,0.00000 340,0.00000498,-0.00000194,0.00000161,-0.00000218,0.00000230,-0.000052 24,-0.00001681,-0.00001134,-0.00001053,0.00001220,-0.00001683,0.000001 08,0.00000037,0.00000252,0.00000037,-0.00000176,0.00000615,-0.00002417 ,0.00001362,-0.00000784,-0.00000873,-0.00000982,-0.00000472,0.00000376 ,0.00000426,0.00000087,0.00000102,0.00000204,-0.00000114,-0.16744610,- 0.07076924,-0.08330083,0.40396897,-0.00001538,0.00002535,-0.00003619,- 0.00000516,-0.00000889,-0.00000665,-0.00000880,-0.00002346,0.00000580, -0.00000977,0.00000922,0.00000048,-0.00002537,-0.00001071,0.00003965,- 0.00031752,-0.00072139,0.00003575,-0.00013418,0.00003545,0.00015358,0. 00082892,0.00122301,-0.00051305,-0.00017423,-0.00047127,0.00039393,-0. 00443482,-0.00301242,0.00013797,-0.00057858,-0.00040776,-0.00131514,-0 .01080698,-0.00427916,-0.01249120,-0.00002162,0.00033163,-0.00038431,0 .00036094,-0.00047827,-0.00014492,0.00040103,0.00033295,-0.00007188,-0 .00007618,0.00024951,0.00005048,-0.00002812,0.00000162,0.00001142,0.00 006818,0.00008161,-0.00004794,-0.00000992,0.00000783,0.00000385,-0.000 00050,0.00000313,0.00000858,0.00000990,0.00000488,-0.00000755,0.000000 76,-0.00000618,-0.00000158,0.00000188,-0.00000214,0.00001131,-0.000006 07,0.00000018,0.00000463,0.00000082,0.00000186,-0.00000027,0.00000594, -0.00000052,-0.00000229,-0.00003603,-0.00001625,0.00002825,0.00000872, 0.00000816,0.00001259,0.00000168,-0.00000574,0.00000570,0.00000066,0.0 0000382,0.00000088,0.00012816,0.00022922,-0.00015397,0.00064313,-0.002 60311,-0.00099771,-0.00031110,-0.00223474,0.00016868,-0.00030688,0.000 00800,-0.00024503,-0.00000254,-0.00003592,-0.00003212,-0.00003028,0.00 025742,-0.00001632,0.00001423,-0.00005526,0.00001882,-0.00001283,-0.00 001661,0.00001548,0.00000054,0.00000057,-0.00000220,0.00000313,0.00000 863,-0.00000178,0.00000209,-0.00001503,0.00001614,-0.00000154,-0.00001 900,0.00000077,-0.00000039,0.00000578,0.00000305,0.00000019,0.00000377 ,-0.00000003,-0.00001327,-0.00005484,-0.00000372,0.00001000,-0.0000082 3,0.00001935,-0.00000018,0.00000368,-0.00000179,-0.00000661,0.00001034 ,0.00000409,0.00125414,-0.00047416,0.00020809,0.00001527,-0.00009008,0 .00000115,-0.00037090,0.00065361,0.00072044,0.00009341,0.00000993,0.00 001558,-0.00051867,0.00004920,-0.00006390,-0.00002449,-0.00000426,-0.0 0003535,0.00042919,0.00014017,-0.00001727,-0.00002649,-0.00002712,-0.0 0004404,-0.00003040,0.00000551,-0.00000539,0.00000803,0.00000902,0.000 00027,0.00000802,-0.00000164,0.00000716,-0.00016335,-0.00005329,-0.000 02074,-0.00002368,0.00003383,-0.00006418,0.00000530,0.00000677,0.00000 894,0.00000921,-0.00000496,0.00001114,-0.00006757,0.00004650,-0.000021 77,-0.00002792,-0.00003209,-0.00001618,0.00000901,0.00000414,0.0000036 8,0.00000793,0.00000484,-0.00000457,-0.05501642,-0.11606123,-0.0165700 9,0.23362269,0.47964921,-0.00004361,-0.00007222,0.00002910,0.00000792, 0.00003197,0.00001115,0.00001303,0.00003031,-0.00001041,0.00000219,-0. 00001243,-0.00000178,0.00000821,0.00001384,-0.00005855,0.00065400,0.00 050698,-0.00113862,0.00026751,0.00033671,-0.00055635,0.00041955,0.0009 5735,-0.00145522,-0.00040453,0.00025173,0.00009928,0.00233047,0.002534 12,0.00009846,0.00039041,0.00025166,0.00105358,-0.00070355,-0.00398024 ,0.00827016,0.00023348,-0.00028241,-0.00001999,0.00110508,-0.00039236, 0.00010436,0.00032110,0.00047482,-0.00013147,0.00016712,0.00007558,0.0 0004749,0.00005335,0.00000691,-0.00000380,-0.00015245,-0.00004286,0.00 013890,0.00004589,-0.00001658,-0.00004386,0.00000147,0.00001962,-0.000 02099,-0.00001262,-0.00000441,0.00001158,-0.00000263,0.00000622,-0.000 00134,-0.00000480,0.00000522,-0.00003475,0.00002050,0.00000356,-0.0000 1426,-0.00000547,0.00000092,0.00000273,-0.00000614,0.00000077,0.000003 38,0.00006147,0.00002062,-0.00004310,-0.00000787,-0.00000462,-0.000028 81,-0.00000323,0.00000175,-0.00000548,-0.00000707,0.00000171,0.0000034 0,-0.00002797,0.00018461,0.00028951,-0.00001056,-0.00050678,-0.0001691 6,0.00004885,-0.00046370,0.00028573,0.00007372,0.00045035,-0.00049317, -0.00000846,0.00004451,0.00000824,-0.00003835,0.00003544,-0.00007334,0 .00000377,0.00000721,0.00000381,-0.00000927,0.00000605,-0.00000534,0.0 0000723,0.00000291,0.00000125,-0.00000481,-0.00001126,-0.00000132,0.00 000194,-0.00000711,0.00000744,0.00000266,-0.00000211,-0.00000334,0.000 00090,-0.00000416,-0.00000237,-0.00000303,0.00000067,-0.00000040,0.000 00203,0.00003211,0.00000653,-0.00000683,-0.00000520,-0.00000960,-0.000 00552,0.00000129,0.00000063,0.00000413,-0.00000180,-0.00001359,-0.0009 4621,0.00021189,-0.00031128,-0.00003018,0.00006193,0.00001743,0.000251 32,-0.00026322,-0.00059174,0.00007458,-0.00002662,-0.00008340,0.000508 01,0.00009407,0.00029517,0.00004148,-0.00003657,0.00003913,-0.00045215 ,-0.00010300,-0.00007418,0.00004102,0.00002869,0.00005374,0.00003608,- 0.00000430,0.00000599,-0.00001227,-0.00001163,0.00000226,-0.00001131,0 .00000500,-0.00000831,0.00014028,0.00005889,0.00002346,0.00002819,-0.0 0003148,0.00005630,-0.00000576,-0.00000741,-0.00001163,-0.00000682,0.0 0000307,-0.00001637,0.00007369,-0.00004476,0.00003536,0.00003360,0.000 03479,0.00001560,-0.00000957,-0.00000958,-0.00000715,-0.00000589,-0.00 000739,0.00000464,-0.11261513,-0.05015532,-0.20337237,0.11290310,-0.13 634698,0.62013522,0.00001077,0.00003272,0.00002554,-0.00000440,0.00000 620,-0.00000678,0.00000144,0.00001131,-0.00000576,0.00001035,0.0000007 3,0.00000358,0.00000481,-0.00001576,-0.00000272,0.00004911,-0.00025563 ,0.00013149,0.00002592,0.00001857,-0.00005399,0.00016208,0.00019756,-0 .00003379,-0.00004040,0.00007265,-0.00005752,0.00013226,0.00002150,0.0 0004946,0.00003166,0.00001141,0.00002202,-0.00134548,0.00150920,-0.000 46765,-0.00010215,-0.00013759,0.00031663,-0.00006847,0.00017172,0.0000 7286,0.00018329,0.00005305,-0.00011194,0.00009495,-0.00006005,0.000022 84,0.00000597,0.00000809,0.00000059,-0.00006906,-0.00002580,0.00007418 ,0.00000644,-0.00000168,-0.00001354,0.00000340,0.00000609,-0.00000781, -0.00000237,-0.00000097,0.00000276,0.00000727,0.00000062,0.00000033,-0 .00000063,0.00000329,-0.00000966,0.00000717,0.00000198,-0.00000668,-0. 00000326,0.00000085,0.00000133,-0.00000082,0.00000086,0.00000135,0.000 00533,0.00001110,-0.00001930,0.00000296,0.00000099,-0.00001213,0.00002 276,-0.00000001,-0.00000899,-0.00000132,0.00000186,0.00000337,-0.00015 813,-0.00022434,0.00010394,0.00039527,0.00003109,-0.00003442,-0.000060 21,-0.00004564,0.00014698,-0.00008594,0.00004763,-0.00006055,-0.000000 85,0.00000796,-0.00000397,-0.00002128,-0.00002552,0.00005851,-0.000004 02,0.00000245,-0.00000157,-0.00000088,0.00000554,-0.00000390,0.0000012 1,-0.00000048,0.00000344,-0.00000148,-0.00000394,0.00000122,0.00000384 ,0.00001273,-0.00002018,-0.00000144,0.00001108,0.00000313,0.00000126,- 0.00000274,-0.00000156,-0.00000262,-0.00000132,0.00000057,0.00000763,0 .00001358,-0.00000115,-0.00000264,0.00000250,-0.00000717,-0.00000145,0 .00000026,0.00000222,0.00000144,-0.00000190,-0.00000060,-0.00000267,0. 00003528,0.00000477,-0.00000432,-0.00000258,-0.00000836,0.00001643,0.0 0000356,0.00000556,-0.00000224,0.00000305,-0.00001072,-0.00000281,0.00 000330,0.00000391,0.00000127,0.00000250,0.00000146,-0.00001045,-0.0000 0269,0.00000037,0.00000111,0.00000176,-0.00000030,0.00000083,-0.000000 07,0.00000124,-0.00000139,-0.00000068,-0.00000028,0.00000003,-0.000000 14,-0.00000042,0.00000388,0.00000263,0.00000028,0.00000015,-0.00000112 ,0.00000187,0.00000080,-0.00000094,-0.00000023,-0.00000055,0.00000044, 0.00000111,0.00000237,-0.00000083,-0.00000059,0.00000085,0.00000050,0. 00000103,-0.00000076,0.00000022,0.00000088,0.00000007,-0.00000082,0.00 000023,0.00201728,0.01043593,-0.01698986,-0.04777789,-0.00732893,-0.00 748160,0.04310676,0.00002721,0.00000568,0.00001519,-0.00000128,0.00000 824,-0.00000915,0.00000156,0.00000972,-0.00000287,0.00001063,-0.000002 03,0.00000216,0.00001894,-0.00000371,-0.00000733,0.00022052,0.00029296 ,-0.00022580,0.00004654,-0.00005992,-0.00004384,-0.00022362,-0.0004132 2,-0.00025292,-0.00010051,0.00002142,0.00002275,0.00019738,0.00015493, 0.00005899,0.00002496,0.00002524,0.00008669,0.00051909,-0.00123697,-0. 00096604,0.00000073,-0.00011950,0.00008955,-0.00011504,0.00016553,0.00 000028,-0.00005188,-0.00006956,0.00009729,-0.00000573,0.00000739,-0.00 014003,0.00000641,-0.00000189,-0.00000635,0.00002002,-0.00002112,0.000 01756,-0.00000214,-0.00000205,-0.00000111,0.00000065,-0.00000110,-0.00 000424,-0.00000303,-0.00000325,0.00000204,0.00000146,0.00000287,0.0000 0217,-0.00000299,0.00000334,-0.00001233,0.00000512,-0.00000033,-0.0000 0219,0.00000005,-0.00000231,0.00000019,-0.00000286,0.00000040,0.000000 80,0.00000907,0.00000584,-0.00000450,-0.00000379,-0.00000186,-0.000003 64,0.00000969,0.00000285,-0.00001186,0.00000181,-0.00000248,-0.0000000 9,-0.00001704,-0.00007347,0.00031048,0.00011553,-0.00113455,-0.0005515 3,-0.00000281,0.00017542,-0.00006500,-0.00001359,0.00021631,-0.0001052 7,0.00001153,0.00001406,-0.00000153,-0.00001254,-0.00008075,0.00000002 ,-0.00000313,0.00001501,-0.00000385,0.00000278,0.00000672,-0.00000561, 0.00000005,0.00000095,0.00000225,-0.00000084,-0.00000418,0.00000145,-0 .00000196,0.00000228,-0.00000277,0.00000318,0.00000596,-0.00000301,0.0 0000049,-0.00000234,0.00000026,0.00000299,-0.00000368,-0.00000186,0.00 000194,0.00002342,-0.00000526,-0.00000181,0.00000565,-0.00000997,0.000 00400,-0.00000307,0.00000225,-0.00000117,-0.00000243,0.00000223,-0.000 08935,0.00000374,-0.00003192,-0.00000465,0.00001133,0.00000510,0.00002 399,-0.00002104,-0.00005423,0.00000634,0.00000749,0.00000100,0.0000429 0,-0.00000119,0.00003461,0.00000416,-0.00000079,0.00000240,-0.00003697 ,-0.00000071,-0.00001061,0.00000407,0.00000378,0.00000413,0.00000328,- 0.00000063,0.00000119,-0.00000123,-0.00000025,-0.00000036,-0.00000145, -0.00000009,-0.00000046,0.00000951,0.00000388,0.00000123,0.00000236,-0 .00000220,0.00000396,-0.00000055,-0.00000062,-0.00000018,-0.00000059,- 0.00000011,-0.00000157,0.00000859,-0.00000256,0.00000344,0.00000345,0. 00000289,0.00000187,-0.00000075,-0.00000123,-0.00000074,-0.00000121,-0 .00000111,0.00000051,0.00063961,0.00629545,-0.00900499,-0.00773505,-0. 10725370,0.11254560,0.01309107,0.11004313,0.00003498,0.00002402,0.0000 1265,-0.00000836,0.00000017,-0.00000712,-0.00000099,0.00000575,-0.0000 0184,0.00001462,0.00000321,0.00000703,0.00001612,-0.00001969,0.0000039 6,0.00003188,-0.00021801,0.00021152,0.00001690,0.00003147,-0.00006582, -0.00021276,0.00023864,0.00059587,0.00021846,0.00013325,-0.00024493,-0 .00012325,-0.00020265,0.00003342,-0.00006583,-0.00001088,-0.00007482,0 .00137379,0.00064118,-0.00120846,-0.00025425,-0.00002952,-0.00000117,0 .00005755,0.00024301,0.00007600,-0.00009915,-0.00001644,-0.00005285,-0 .00006817,-0.00005549,0.00001163,0.00000021,0.00000134,0.00000197,-0.0 0001652,-0.00001121,0.00005312,0.00000370,-0.00000366,-0.00000765,0.00 000208,0.00000155,-0.00000393,-0.00000317,-0.00000030,0.00000181,-0.00 000411,-0.00000410,0.00000666,0.00000129,0.00000322,-0.00001341,0.0000 0673,-0.00000083,-0.00000304,-0.00000127,-0.00000142,0.00000086,-0.000 00221,0.00000084,0.00000061,0.00001895,0.00000265,-0.00000010,-0.00000 243,0.00000086,-0.00000556,-0.00002065,-0.00000564,0.00000770,-0.00000 210,-0.00000122,0.00000143,-0.00012166,-0.00027588,0.00011556,0.000151 41,0.00009030,0.00016544,0.00009080,0.00004288,-0.00029977,-0.00004591 ,-0.00014666,0.00023701,0.00001026,0.00000666,0.00000493,-0.00000209,- 0.00015800,0.00005719,-0.00001246,0.00002124,-0.00000774,0.00000894,0. 00000888,-0.00000706,-0.00000327,-0.00000286,0.00000300,0.00000028,-0. 00000312,0.00000230,-0.00000048,0.00001306,-0.00002011,-0.00000074,0.0 0001712,0.00000105,0.00000082,-0.00000287,-0.00000004,0.00000136,-0.00 000499,-0.00000046,0.00000759,0.00002872,-0.00000461,-0.00000438,0.000 00920,-0.00001313,0.00000399,-0.00000452,0.00000158,0.00000435,-0.0000 0516,0.00000482,0.00013519,-0.00000121,0.00002360,-0.00000532,0.000005 08,-0.00001192,-0.00004104,0.00005252,0.00010743,-0.00000878,0.0000344 9,-0.00000251,-0.00001514,-0.00002548,-0.00000049,-0.00000466,0.000004 53,-0.00000281,0.00005461,0.00001736,0.00001081,-0.00000443,-0.0000000 9,-0.00000825,-0.00000431,0.00000017,0.00000029,0.00000021,0.00000061, -0.00000034,0.00000173,-0.00000196,0.00000036,-0.00001625,-0.00000327, -0.00000293,-0.00000301,0.00000220,-0.00000582,0.00000228,-0.00000178, 0.00000159,0.00000082,0.00000052,0.00000292,-0.00000705,0.00000538,-0. 00000523,-0.00000360,-0.00000452,-0.00000133,0.00000045,0.00000123,0.0 0000135,-0.00000014,-0.00000019,-0.00000014,0.00113940,0.01138406,-0.0 1731100,-0.00628854,0.11271009,-0.25831881,0.01131070,-0.12428921,0.27 728571,0.00001896,0.00003900,-0.00000741,-0.00000351,-0.00000585,-0.00 000493,-0.00000450,-0.00000032,-0.00000106,0.00001318,0.00000722,0.000 00824,-0.00000278,-0.00002501,0.00000940,0.00048117,0.00055042,-0.0003 0114,0.00011105,0.00011585,-0.00021385,-0.00014840,0.00000177,0.000471 63,0.00013576,0.00014117,-0.00016653,-0.00087780,-0.00051477,0.0000443 9,-0.00027761,-0.00002313,-0.00026537,0.00193963,-0.00179195,-0.004998 66,0.00007718,-0.00018894,0.00014089,0.00010833,-0.00006306,0.00007372 ,0.00010966,0.00021277,-0.00012607,0.00003674,0.00008684,0.00004206,0. 00000844,0.00000107,0.00000395,-0.00008847,-0.00002263,0.00004833,0.00 000774,-0.00000481,-0.00001464,0.00000160,0.00000781,-0.00000599,-0.00 000224,-0.00000046,0.00000103,0.00000092,-0.00000016,0.00000232,-0.000 00320,0.00000054,-0.00000481,0.00000540,0.00000146,-0.00000413,-0.0000 0115,-0.00000037,0.00000163,-0.00000033,0.00000006,0.00000072,0.000017 21,0.00001265,-0.00001769,-0.00000236,-0.00000228,-0.00001123,-0.00000 182,0.00000111,0.00000435,0.00000014,-0.00000096,0.00000144,0.00006952 ,-0.00001478,0.00027413,-0.00046446,0.00028494,0.00029875,0.00015290,0 .00012660,-0.00029706,0.00015877,-0.00001768,0.00011276,0.00001104,0.0 0001207,0.00002155,0.00002110,-0.00015341,-0.00003597,-0.00000839,0.00 002255,-0.00001112,0.00000973,0.00000668,-0.00000550,-0.00000149,-0.00 000098,0.00000209,0.00000064,-0.00000207,0.00000123,-0.00000525,-0.000 00775,0.00000549,0.00000220,0.00000406,-0.00000379,-0.00000012,-0.0000 0021,0.00000084,0.00000247,-0.00000284,0.00000030,0.00000397,0.0000255 2,-0.00000692,-0.00000401,0.00000610,-0.00000975,0.00000299,-0.0000034 5,0.00000163,0.00000141,-0.00000098,0.00000250,0.00031723,-0.00016732, 0.00004392,-0.00000262,-0.00001328,-0.00001637,-0.00010263,0.00007899, 0.00016827,-0.00005331,0.00007180,0.00002039,-0.00004590,-0.00005099,0 .00002533,-0.00001124,0.00000445,-0.00000573,0.00017046,0.00005893,0.0 0002908,-0.00001382,-0.00001053,-0.00002333,-0.00001389,0.00000209,0., 0.00000246,0.00000350,-0.00000055,0.00000424,-0.00000166,0.00000274,-0 .00005523,-0.00001967,-0.00000669,-0.00000938,0.00001062,-0.00002255,0 .00000322,0.00000134,0.00000456,0.00000408,-0.00000066,0.00000561,-0.0 0002562,0.00001696,-0.00001281,-0.00001213,-0.00001300,-0.00000508,0.0 0000296,0.00000187,0.00000307,0.00000305,0.00000188,-0.00000157,-0.024 16689,-0.02185948,-0.02780141,-0.17625480,-0.14558840,0.02624926,0.003 60095,0.00196853,-0.00272452,0.42860907,0.00001383,0.00003167,0.000006 37,-0.00001124,-0.00000027,-0.00000250,-0.00000284,0.00000268,-0.00000 273,0.00000983,0.00000586,0.00000901,-0.00000010,-0.00002335,0.0000034 5,-0.00001681,-0.00059801,0.00039898,0.00004809,0.00027814,-0.00014155 ,0.00009656,0.00006892,-0.00011331,0.00005626,0.00022903,-0.00014956,0 .00024574,0.00000351,-0.00010796,-0.00011706,0.00006546,0.00000173,-0. 00233732,0.00373781,-0.00177935,0.00016507,0.00000594,0.00032319,0.000 56691,-0.00029523,0.00006363,0.00010937,0.00020042,-0.00041989,0.00008 006,-0.00007938,0.00029895,0.00003369,0.00000746,0.00002399,-0.0001977 5,0.00000200,0.00007227,0.00001767,-0.00000441,-0.00003055,0.00000235, 0.00001314,-0.00000686,-0.00000253,-0.00000008,0.00000263,-0.00000006, -0.00000151,0.00000136,-0.00000555,-0.00000698,0.00001331,0.00000056,0 .00000309,-0.00000523,-0.00000117,0.00000176,0.00000166,0.00000016,0., 0.00000082,0.00002172,0.00001436,-0.00002703,-0.00000118,-0.00000336,- 0.00001405,0.00000134,-0.00000005,0.00000405,-0.00000353,0.00000115,0. 00000255,-0.00006565,0.00003982,0.00008494,-0.00037665,0.00024192,0.00 009766,0.00029514,0.00019904,-0.00023092,0.00021910,0.00003562,-0.0000 4939,0.00000295,0.00001315,0.00000653,0.00001470,-0.00009731,-0.000003 36,-0.00000675,0.00002098,-0.00001004,0.00000754,0.00000617,-0.0000062 7,0.00000037,-0.00000033,0.00000150,-0.00000095,-0.00000301,0.00000174 ,-0.00000275,0.00000155,-0.00000589,0.00000143,0.00000619,-0.00000063, 0.00000049,-0.00000117,-0.00000015,0.00000044,-0.00000203,0.00000019,0 .00000424,0.00002196,0.00000029,-0.00000346,0.00000311,-0.00000857,0.0 0000072,-0.00000151,0.00000130,0.00000192,-0.00000284,-0.00000052,0.00 012943,-0.00002687,0.00008922,0.00000344,-0.00000199,-0.00001195,-0.00 011532,-0.00019305,0.00001663,-0.00010994,0.00002938,0.00000542,0.0000 6259,-0.00005598,-0.00004484,-0.00001065,0.00000855,0.00000050,0.00009 458,0.00001871,0.00005016,-0.00001244,-0.00000575,-0.00001648,-0.00000 901,0.00000065,0.00000061,0.00000276,0.00000222,-0.00000161,0.00000330 ,-0.00000096,0.00000163,-0.00001923,-0.00001267,-0.00000329,-0.0000053 7,0.00000383,-0.00000820,0.00000163,0.00000133,0.00000306,0.00000087,0 .00000048,0.00000443,-0.00001468,0.00000807,-0.00001100,-0.00000778,-0 .00000791,-0.00000279,0.00000132,0.00000290,0.00000306,0.00000077,0.00 000117,-0.00000072,-0.03688442,-0.00483786,-0.04813820,-0.12302516,-0. 23257162,0.06246168,-0.00950318,-0.00749467,-0.00021347,0.24722709,0.4 6697638,0.00001319,0.00001336,0.00000322,-0.00001037,-0.00000115,-0.00 000565,-0.00000212,-0.00000013,-0.00000066,0.00000409,0.00000185,0.000 00222,0.00000704,-0.00001246,0.00001432,0.00029149,0.00003048,-0.00000 866,-0.00004939,-0.00005030,0.00006856,0.00039128,0.00083705,-0.000102 55,0.00007028,0.00001282,-0.00005934,-0.00130663,-0.00139694,0.0000641 8,-0.00001380,-0.00016942,-0.00047812,-0.00312640,0.00029868,-0.001615 69,-0.00018501,0.00000007,-0.00003056,-0.00025127,0.00010016,0.0000292 2,-0.00018869,-0.00014677,0.00010342,-0.00007336,0.00001374,-0.0000434 3,-0.00001984,0.00000100,-0.00000307,0.00006101,0.00000633,0.00000974, -0.00000816,0.00000113,0.00000596,0.00000151,-0.00000242,0.00000092,0. 00000156,0.00000096,-0.00000135,0.00000100,-0.00000230,0.00000288,0.00 000115,0.00000270,-0.00000918,0.00000246,-0.00000102,-0.00000004,-0.00 000010,-0.00000079,0.00000043,0.00000056,0.00000040,0.00000013,-0.0000 1293,-0.00000527,0.00000746,0.00000404,0.00000383,0.00000262,0.0000004 7,-0.00000127,0.00000593,0.00000058,0.00000044,0.00000135,-0.00022661, -0.00022492,-0.00004044,0.00057205,-0.00023675,-0.00011437,-0.00013527 ,-0.00028292,0.00013658,-0.00012520,-0.00013146,0.00004414,-0.00000298 ,-0.00001492,-0.00001961,-0.00002135,0.00001372,0.00009038,-0.00000565 ,-0.00000757,0.00000279,0.00000024,0.00000153,-0.00000053,-0.00000076, -0.00000150,0.00000153,0.00000064,0.00000034,0.00000069,0.00000427,0.0 0001825,-0.00002623,-0.00000240,0.00001190,0.00000510,0.00000039,-0.00 000146,0.00000005,-0.00000080,-0.00000173,0.00000039,0.00000465,-0.000 00058,-0.00000201,0.00000009,0.00000465,-0.00000254,0.00000048,-0.0000 0077,0.00000146,-0.00000010,-0.00000208,0.00000441,0.00041886,-0.00004 235,0.00009627,0.00000609,-0.00003710,-0.00000131,-0.00014046,0.000294 94,0.00031417,0.00007222,-0.00002952,-0.00002766,-0.00026311,0.0000079 8,-0.00009076,-0.00000737,0.00001223,-0.00001652,0.00011642,0.00002643 ,-0.00001632,-0.00000613,-0.00000564,-0.00000941,-0.00000731,0.0000011 4,-0.00000189,0.00000191,0.00000234,-0.00000054,0.00000226,-0.00000099 ,0.00000133,-0.00004525,-0.00001364,-0.00000799,-0.00000839,0.00000973 ,-0.00001675,0.00000315,0.00000111,0.00000270,0.00000083,-0.00000115,0 .00000520,-0.00001796,0.00001407,-0.00000558,-0.00000708,-0.00000929,- 0.00000402,0.00000219,0.00000265,0.00000126,0.00000091,0.00000044,-0.0 0000128,-0.00231491,-0.01881884,0.03978068,-0.01449884,0.01557296,-0.1 1948329,0.01838152,0.02350203,-0.00222045,0.15743948,-0.10109161,0.633 18837,-0.00000277,0.00000071,-0.00001305,-0.00000040,-0.00000666,0.000 00174,-0.00000279,-0.00000850,0.00000292,-0.00000676,0.00000162,-0.000 00143,-0.00000805,0.00000308,0.00001058,-0.00018049,-0.00009030,0.0001 4558,-0.00005750,-0.00000387,0.00010754,-0.00006747,-0.00012157,0.0000 8196,0.00001188,-0.00008664,0.00005444,-0.00047998,-0.00030768,-0.0000 5711,-0.00012902,-0.00005452,-0.00017717,0.00047922,0.00063636,-0.0009 6649,0.00003436,0.00011171,-0.00008728,0.00001227,-0.00010962,-0.00002 668,0.00002666,-0.00002331,-0.00002272,-0.00003234,0.00000672,0.000031 14,-0.00000603,-0.00000185,0.00000734,0.00002381,0.00002172,-0.0000399 9,-0.00000562,0.00000297,0.00000741,-0.00000121,-0.00000220,0.00000514 ,0.00000328,0.00000201,-0.00000268,-0.00000014,-0.00000077,-0.00000166 ,0.00000135,-0.00000334,0.00001096,-0.00000575,-0.00000046,0.00000350, 0.00000113,0.00000110,-0.00000102,0.00000211,-0.00000018,-0.00000093,- 0.00001352,-0.00000741,0.00000999,0.00000246,0.00000151,0.00000692,0.0 0000297,-0.00000223,-0.00000160,-0.00000086,0.00000128,-0.00000052,0.0 0008774,0.00007141,-0.00003243,-0.00008248,0.00006608,0.00000443,-0.00 001965,0.00002380,-0.00001230,0.00001424,-0.00003731,0.00002726,-0.000 00097,-0.00000785,0.00000094,0.00000955,0.00003281,-0.00002782,0.00000 362,-0.00000747,0.00000117,-0.00000061,-0.00000454,0.00000373,-0.00000 046,0.00000027,-0.00000151,0.00000096,0.00000320,-0.00000065,-0.000001 00,-0.00000687,0.00000987,0.00000013,-0.00000696,-0.00000074,-0.000000 42,0.00000206,0.00000075,0.00000022,0.00000156,0.00000025,-0.00000274, -0.00001255,-0.00000078,0.00000151,-0.00000278,0.00000583,-0.00000046, 0.00000134,-0.00000084,-0.00000104,0.00000253,0.00000075,0.00022305,-0 .00004218,0.00004374,0.00000465,-0.00000833,-0.00000003,-0.00008955,0. 00007793,0.00011506,0.00000101,0.00002512,0.00000814,-0.00004015,-0.00 000130,-0.00000029,-0.00000656,-0.00000233,-0.00000510,0.00008693,0.00 002317,0.00001091,-0.00000725,-0.00000542,-0.00001020,-0.00000686,0.00 000083,-0.00000132,0.00000243,0.00000156,0.00000029,0.00000241,-0.0000 0044,0.00000121,-0.00002776,-0.00001054,-0.00000314,-0.00000448,0.0000 0529,-0.00001128,0.00000192,0.00000117,0.00000217,0.00000176,-0.000000 30,0.00000251,-0.00001475,0.00000844,-0.00000524,-0.00000629,-0.000006 75,-0.00000361,0.00000174,0.00000151,0.00000099,0.00000141,0.00000128, -0.00000087,0.00197818,-0.00695622,-0.00014043,-0.00798149,-0.00314985 ,-0.01606184,-0.00138040,0.00239938,0.00145033,-0.15253682,-0.05945494 ,-0.12805015,0.15534995,-0.00000365,0.00000351,-0.00001552,0.00000141, -0.00000713,-0.00000024,-0.00000266,-0.00000936,0.00000284,-0.00000406 ,0.00000246,-0.00000010,-0.00000765,0.00000118,0.00001010,-0.00004292, -0.00007694,0.00007692,-0.00004305,-0.00001433,0.00008291,-0.00000659, -0.00015715,0.00006309,0.00001195,-0.00008298,0.00005864,-0.00041882,- 0.00043888,-0.00000936,-0.00004650,-0.00004959,-0.00020441,0.00001840, 0.00071141,-0.00109516,0.00004346,0.00008719,-0.00002604,0.00003234,-0 .00006780,-0.00004793,0.00001398,-0.00001812,-0.00000375,-0.00002212,0 .00001194,0.00003791,-0.00000601,-0.00000217,0.00000386,0.00001295,0.0 0001928,-0.00003799,-0.00000671,0.00000286,0.00000668,-0.00000095,-0.0 0000219,0.00000479,0.00000298,0.00000107,-0.00000257,0.00000036,-0.000 00051,-0.00000131,0.00000085,-0.00000289,0.00001141,-0.00000574,-0.000 00021,0.00000332,0.00000145,0.00000014,-0.00000058,0.00000155,-0.00000 037,-0.00000095,-0.00001146,-0.00000475,0.00000717,0.00000132,0.000000 02,0.00000600,0.00000182,-0.00000031,-0.00000115,0.00000135,-0.0000004 0,-0.00000124,0.00007885,0.00006772,-0.00005284,-0.00011756,-0.0000054 6,0.00002144,-0.00002515,0.00002217,0.,0.00002696,-0.00003442,0.000001 81,-0.00000066,-0.00000994,0.00000359,0.00001018,0.00003318,-0.0000227 6,0.00000310,-0.00000641,0.00000168,-0.00000008,-0.00000417,0.00000332 ,-0.00000075,0.00000003,-0.00000169,0.00000150,0.00000331,-0.00000065, -0.00000140,-0.00000635,0.00000946,0.00000025,-0.00000615,-0.00000090, -0.00000059,0.00000217,0.00000095,0.00000120,0.00000131,-0.00000013,-0 .00000395,-0.00001336,0.00000003,0.00000252,-0.00000173,0.00000567,0.0 0000096,0.00000013,-0.00000133,-0.00000192,0.00000218,0.00000119,0.000 20434,-0.00004213,0.00006332,0.00000650,-0.00001559,-0.00000340,-0.000 04047,0.00009763,0.00013780,-0.00000093,-0.00000446,0.00001370,-0.0001 0858,-0.00001983,-0.00007091,-0.00000828,0.00000845,-0.00000716,0.0000 8425,0.00001176,0.00001630,-0.00000778,-0.00000545,-0.00000888,-0.0000 0676,0.00000079,-0.00000163,0.00000225,0.00000227,-0.00000023,0.000002 25,-0.00000121,0.00000143,-0.00002520,-0.00000993,-0.00000396,-0.00000 547,0.00000564,-0.00000996,0.00000137,0.00000108,0.00000211,0.00000161 ,-0.00000060,0.00000321,-0.00001575,0.00000788,-0.00000706,-0.00000665 ,-0.00000658,-0.00000315,0.00000209,0.00000186,0.00000126,0.00000148,0 .00000160,-0.00000083,-0.00663560,-0.00089606,0.00330262,-0.01497644,- 0.00322926,-0.01990621,0.00274934,-0.00066032,-0.00088126,-0.05932802, -0.07356053,-0.05453511,0.06793095,0.07116920,-0.00000328,-0.00000409, -0.00000564,0.00000123,-0.00000386,0.00000032,-0.00000084,-0.00000509, 0.00000171,-0.00000289,0.00000086,-0.00000076,-0.00000356,0.00000318,0 .00000303,-0.00007838,-0.00007041,0.00006506,-0.00002760,-0.00002092,0 .00005034,-0.00003117,-0.00014017,0.00004237,-0.00000689,-0.00005249,0 .00004173,0.00001302,-0.00002763,-0.00002181,-0.00000078,0.00000296,-0 .00001383,0.00031469,0.00043790,0.00003353,0.00001495,0.00005363,-0.00 002028,0.00000747,-0.00002676,-0.00002987,0.00001000,-0.00001536,-0.00 000114,-0.00000589,0.00000011,0.00000791,-0.00000255,-0.00000161,0.000 00118,0.00001359,0.00001106,-0.00002199,-0.00000303,0.00000150,0.00000 422,-0.00000075,-0.00000163,0.00000272,0.00000122,0.00000038,-0.000001 32,-0.00000008,0.00000019,-0.00000082,0.00000085,-0.00000191,0.0000053 3,-0.00000306,-0.00000030,0.00000215,0.00000075,0.00000039,-0.00000062 ,0.00000034,-0.00000016,-0.00000070,-0.00000412,-0.00000400,0.00000481 ,0.00000019,-0.00000005,0.00000376,0.,0.00000030,-0.00000135,0.0000005 9,-0.00000014,-0.00000102,0.00004780,0.00003298,-0.00003403,-0.0000466 8,-0.00001197,0.00000070,-0.00002385,0.00000715,0.00001182,0.00000303, -0.00000917,-0.00000779,-0.00000082,-0.00000346,0.00000240,0.00000486, 0.00002315,-0.00001175,0.00000242,-0.00000354,0.00000133,-0.00000068,- 0.00000264,0.00000206,-0.00000018,0.00000005,-0.00000115,0.00000053,0. 00000161,-0.00000051,-0.00000112,-0.00000313,0.00000527,0.00000005,-0. 00000374,-0.00000035,-0.00000036,0.00000110,0.00000010,0.00000068,0.00 000083,-0.00000027,-0.00000268,-0.00000705,0.00000106,0.00000126,-0.00 000200,0.00000346,0.00000038,0.00000045,-0.00000075,-0.00000056,0.0000 0124,-0.00000013,0.00004403,-0.00000063,0.00001380,0.00000177,-0.00000 019,-0.00000205,-0.00000558,0.00001600,0.00003490,-0.00000201,0.000001 78,0.00000336,-0.00000787,-0.00000952,-0.00002320,-0.00000231,0.000003 42,-0.00000082,0.00001862,-0.00000272,0.00001045,-0.00000259,-0.000000 51,-0.00000192,-0.00000182,-0.00000004,-0.00000075,0.00000070,0.000000 25,0.00000020,0.00000098,-0.00000090,0.00000008,-0.00000282,-0.0000002 1,-0.00000029,-0.00000146,0.00000015,-0.00000099,0.00000088,-0.0000009 2,0.00000033,0.00000066,0.00000037,0.00000118,-0.00000449,0.00000081,- 0.00000208,-0.00000201,-0.00000136,-0.00000091,0.00000064,0.00000068,0 .00000037,0.00000051,0.00000057,-0.00000005,-0.00069121,0.00237673,0.0 0247182,0.00474806,0.00359644,0.00589147,0.00090867,-0.00149258,0.0003 3892,-0.12799910,-0.05423901,-0.19944953,0.14057799,0.05686529,0.20934 191,-0.00000193,0.00000547,-0.00002026,-0.00000224,-0.00000960,0.00000 199,-0.00000348,-0.00001038,0.00000310,-0.00000481,0.00000421,0.000000 82,-0.00001116,-0.00000217,0.00001113,-0.00021870,-0.00044888,0.000263 92,-0.00006076,0.00010086,0.00009690,-0.00000815,-0.00022934,-0.000001 60,0.00000189,-0.00009806,0.00007594,0.00003750,-0.00015861,-0.0000342 2,-0.00019359,0.00006117,-0.00007906,-0.00003415,0.00148539,-0.0008810 5,0.00012248,0.00019994,-0.00006300,0.00027007,-0.00016545,-0.00006384 ,0.00007520,0.00003255,-0.00012943,-0.00001973,-0.00004550,0.00016687, 0.00000650,0.00000063,0.00001294,-0.00003391,0.00002955,-0.00003325,-0 .00000115,0.00000128,-0.00000180,-0.00000066,0.00000160,0.00000402,0.0 0000293,0.00000114,-0.00000230,-0.00000052,-0.00000087,-0.00000154,-0. 00000072,-0.00000591,0.00001710,-0.00000652,0.00000093,0.00000227,0.00 000147,0.00000105,-0.00000015,0.00000170,-0.00000058,-0.00000089,-0.00 000628,-0.00000283,0.00000354,0.00000109,-0.00000035,0.00000362,0.0000 0193,-0.00000043,-0.00000120,-0.00000008,0.00000057,-0.00000079,0.0001 5278,0.00018108,-0.00002806,-0.00026442,0.00004929,0.00003244,0.000006 98,0.00005101,-0.00005907,0.00006480,0.00000328,0.00000166,0.00000015, -0.00000470,0.00000929,0.00001348,0.00003057,-0.00006846,0.00000291,-0 .00000582,0.00000008,0.00000068,-0.00000440,0.00000399,0.,0.00000073,- 0.00000213,0.00000140,0.00000353,-0.00000026,-0.00000439,-0.00001418,0 .00001901,0.00000148,-0.00001030,-0.00000318,-0.00000087,0.00000259,0. 00000063,0.00000190,0.00000210,-0.00000002,-0.00000482,-0.00000952,0.0 0000012,0.00000143,-0.00000263,0.00000534,0.00000055,0.00000069,-0.000 00113,-0.00000099,0.00000194,-0.00000009,0.00018730,-0.00000188,0.0000 5184,0.00000492,-0.00001020,-0.00000787,-0.00015776,-0.00011975,0.0001 0597,-0.00007098,0.00005907,0.00002556,0.00008944,-0.00007246,0.000001 18,-0.00001599,0.00000041,0.00000151,0.00013045,0.00001712,0.00005966, -0.00001514,-0.00001048,-0.00001925,-0.00001163,0.00000175,-0.00000054 ,0.00000417,0.00000302,-0.00000129,0.00000383,-0.00000031,0.00000215,- 0.00002957,-0.00001844,-0.00000391,-0.00000697,0.00000667,-0.00001344, 0.00000202,0.00000338,0.00000450,0.00000216,-0.00000066,0.00000371,-0. 00002442,0.00001158,-0.00001362,-0.00001042,-0.00001108,-0.00000497,0. 00000273,0.00000315,0.00000266,0.00000161,0.00000262,-0.00000121,-0.01 119813,0.00684223,-0.02065682,0.01964129,0.00230367,0.02441207,0.00159 569,-0.00713351,-0.00051339,-0.09201059,-0.03734262,0.00327507,0.00240 355,0.01035087,-0.01874084,0.43155513,-0.00001523,-0.00001331,-0.00002 508,0.00000436,-0.00001157,0.00000189,-0.00000348,-0.00001496,0.000006 22,-0.00001476,0.00000161,-0.00000464,-0.00001357,0.00001439,0.0000126 5,-0.00035437,-0.00015633,0.00026844,-0.00015422,-0.00005270,0.0002833 8,-0.00030810,-0.00055596,0.00021510,0.00005269,-0.00023379,0.00013124 ,-0.00024080,-0.00036358,0.00004967,-0.00010290,-0.00003973,-0.0001944 6,0.00149838,0.00092537,-0.00024897,0.00007047,0.00028526,-0.00020817, -0.00007566,-0.00010135,-0.00006846,-0.00012948,-0.00022024,0.00015643 ,-0.00007099,-0.00006607,0.00001486,-0.00001454,-0.00000385,0.00001260 ,0.00007989,0.00004075,-0.00009704,-0.00001507,0.00000614,0.00002215,- 0.00000209,-0.00000823,0.00001119,0.00000593,0.00000236,-0.00000498,-0 .00000055,0.00000010,-0.00000346,0.00000331,-0.00000753,0.00002077,-0. 00001255,-0.00000094,0.00000760,0.00000227,0.00000236,-0.00000169,0.00 000228,-0.00000089,-0.00000214,-0.00002621,-0.00001910,0.00002251,0.00 000389,0.00000270,0.00001616,0.00000364,-0.00000170,-0.00000484,0.0000 0030,0.00000172,-0.00000209,0.00023846,0.00019564,-0.00017556,-0.00020 104,0.00014846,0.00005001,-0.00007446,-0.00002779,0.00002876,-0.000019 75,-0.00008292,0.00006246,0.00000122,-0.00001494,0.00000603,0.00002568 ,0.00008203,-0.00004343,0.00000634,-0.00001423,0.00000364,-0.00000166, -0.00000862,0.00000752,-0.00000080,0.00000031,-0.00000321,0.00000189,0 .00000645,-0.00000170,-0.00000259,-0.00001274,0.00001995,0.00000042,-0 .00001329,-0.00000188,-0.00000141,0.00000330,0.00000115,0.00000141,0.0 0000275,0.00000050,-0.00000795,-0.00002936,0.00000269,0.00000520,-0.00 000520,0.00001223,0.,0.00000189,-0.00000186,-0.00000194,0.00000394,-0. 00000017,0.00034978,0.00004859,0.00010662,0.00000536,-0.00001164,-0.00 000029,-0.00008768,0.00016167,0.00021267,-0.00000387,0.00001518,0.0000 1085,-0.00002980,0.00000445,-0.00002004,-0.00001031,-0.00000499,-0.000 00452,0.00009479,0.00000412,0.00003292,-0.00001062,-0.00000933,-0.0000 1153,-0.00000816,0.00000114,-0.00000220,0.00000305,0.00000264,0.000000 16,0.00000357,0.00000050,0.00000188,-0.00002489,-0.00001350,-0.0000023 6,-0.00000498,0.00000553,-0.00001153,0.00000285,0.00000413,0.00000443, 0.00000252,-0.00000058,0.00000211,-0.00002324,0.00000790,-0.00000923,- 0.00000777,-0.00000854,-0.00000433,0.00000205,0.00000159,0.00000116,0. 00000206,0.00000302,-0.00000174,0.00730697,-0.00135716,0.00358253,-0.0 1386861,-0.02291419,0.02372778,-0.00661118,-0.00045039,0.00228470,-0.0 1478624,-0.14746184,0.12609100,-0.00119204,0.00737714,-0.01145015,0.26 510658,0.49764357,0.00001507,0.00003786,0.00000385,-0.00000585,-0.0000 0137,-0.00000413,-0.00000225,0.00000723,-0.00000291,0.00001430,0.00000 507,0.00000898,0.00000489,-0.00002413,-0.00000226,0.00054054,0.0002332 2,-0.00025195,0.00013023,0.00015560,-0.00022671,-0.00012438,0.00013537 ,-0.00001334,0.00005338,0.00025654,-0.00017851,0.00020670,0.00030569,- 0.00007557,-0.00014194,0.00006549,0.00005550,-0.00081661,-0.00031727,- 0.00222206,0.00019462,-0.00018356,0.00032296,0.00022195,0.00010312,0.0 0010077,0.00013982,0.00010707,-0.00021222,0.00008328,-0.00005577,0.000 13294,0.00003002,0.00000054,0.00000953,-0.00017337,-0.00004142,0.00003 941,0.00001436,-0.00000807,-0.00002108,0.00000212,0.00000977,-0.000008 57,-0.00000454,-0.00000069,0.00000398,0.00000047,0.00000045,0.00000145 ,-0.00000734,-0.00000017,0.00000439,0.00000451,0.00000264,-0.00000609, -0.00000097,-0.00000042,0.00000124,-0.00000013,0.,0.00000185,0.0000305 6,0.00002453,-0.00003308,-0.00000463,-0.00000703,-0.00001852,-0.000000 10,0.00000139,0.00000231,-0.00000135,-0.00000113,0.00000135,-0.0000521 5,-0.00000516,0.00021573,-0.00032070,0.00026491,0.00012645,0.00030104, 0.00036413,-0.00027492,0.00019173,0.00005491,0.00003429,0.00000500,0.0 0002171,0.00001309,0.00000497,-0.00014105,-0.00002722,-0.00001040,0.00 002624,-0.00001056,0.00000881,0.00000895,-0.00000838,-0.00000026,-0.00 000015,0.00000250,-0.00000056,-0.00000473,0.00000146,-0.00000114,-0.00 000174,-0.00000378,0.00000192,0.00000843,-0.00000186,0.00000090,-0.000 00158,0.00000032,-0.00000003,-0.00000247,0.00000013,0.00000968,0.00003 450,-0.00000395,-0.00000643,0.00000600,-0.00001373,0.00000077,-0.00000 246,0.00000171,0.00000220,-0.00000285,-0.00000033,-0.00005751,-0.00008 731,0.00002863,-0.00000014,0.00000872,-0.00000851,0.00003866,-0.000186 54,-0.00012355,-0.00012286,0.00003635,0.00001075,0.00004402,-0.0000382 9,-0.00000311,-0.00000224,0.00000423,0.00000450,0.00005702,0.00003608, 0.00002554,-0.00000652,-0.00000311,-0.00001115,-0.00000578,0.00000046, 0.00000136,0.00000082,0.00000161,-0.00000079,0.00000146,-0.00000088,0. 00000135,-0.00001408,-0.00000678,-0.00000218,-0.00000336,0.00000259,-0 .00000646,-0.00000019,-0.00000025,0.00000046,0.00000077,0.00000079,0.0 0000242,-0.00000408,0.00000481,-0.00000533,-0.00000452,-0.00000368,-0. 00000084,0.00000030,0.00000065,0.00000216,0.00000097,0.00000002,-0.000 00026,-0.02113084,0.00337837,-0.05488925,0.05199432,0.05600284,0.01219 117,-0.00164544,0.00110401,0.00303478,-0.03695735,0.08055859,-0.280413 09,0.00204866,0.01222112,-0.01499033,0.12670622,-0.12130982,0.60291617 ,-0.00000233,-0.00000203,-0.00000430,-0.00000129,-0.00000508,-0.000000 39,-0.00000202,-0.00000540,0.00000218,-0.00000336,0.00000131,-0.000000 67,-0.00000361,0.00000148,0.00000523,-0.00008852,-0.00012071,0.0001066 3,-0.00003200,-0.00001984,0.00005774,0.00003195,-0.00001713,-0.0000284 0,-0.00000081,-0.00002047,0.00001786,-0.00003017,-0.00008457,0.0000112 6,-0.00005099,0.00001578,-0.00004014,-0.00036878,0.00059867,0.00015954 ,0.00001071,0.00005881,0.00000532,0.00001255,-0.00004092,-0.00002021,0 .00002153,-0.00002280,-0.00001739,-0.00000925,-0.00000403,0.00001005,- 0.00000152,-0.00000145,0.00000383,0.00000914,0.00001283,-0.00002185,-0 .00000266,0.00000153,0.00000368,-0.00000058,-0.00000147,0.00000301,0.0 0000144,0.00000087,-0.00000126,-0.00000050,0.00000011,-0.00000088,0.00 000056,-0.00000247,0.00000606,-0.00000363,-0.00000014,0.00000241,0.000 00066,0.00000077,-0.00000053,0.00000085,-0.00000024,-0.00000057,-0.000 00459,-0.00000445,0.00000401,0.00000075,0.00000003,0.00000393,0.000000 48,-0.00000004,-0.00000090,-0.00000005,0.00000068,-0.00000067,0.000004 65,0.00002016,-0.00003747,-0.00000805,-0.00000553,-0.00001308,-0.00000 320,-0.00000017,0.00001529,0.00000757,-0.00001267,-0.00000987,-0.00000 065,-0.00000235,-0.00000037,0.00000273,0.00002227,-0.00000197,0.000000 67,-0.00000339,0.00000082,-0.00000003,-0.00000221,0.00000163,0.0000000 9,0.00000014,-0.00000086,0.00000045,0.00000157,-0.00000046,-0.00000014 ,-0.00000079,0.00000105,-0.00000013,-0.00000215,0.00000073,-0.00000007 ,0.00000084,0.00000024,-0.00000015,0.00000071,0.00000015,-0.00000085,- 0.00000537,0.00000122,0.00000069,-0.00000152,0.00000231,-0.00000041,0. 00000079,-0.00000032,-0.00000022,0.00000051,-0.00000052,0.00007966,0.0 0001594,0.00002369,0.00000159,-0.00000513,-0.00000239,-0.00005685,-0.0 0000610,0.00004805,-0.00001890,0.00001339,-0.00000891,0.00002377,-0.00 003080,0.00000155,-0.00000368,0.00000187,0.00000013,0.00004503,0.00000 420,0.00001993,-0.00000530,-0.00000351,-0.00000583,-0.00000420,0.00000 027,-0.00000082,0.00000131,0.00000102,-0.00000013,0.00000190,-0.000000 20,0.00000070,-0.00000971,-0.00000470,-0.00000179,-0.00000325,0.000001 57,-0.00000465,0.00000171,0.00000045,0.00000177,0.00000082,0.00000039, 0.00000191,-0.00000891,0.00000347,-0.00000434,-0.00000392,-0.00000367, -0.00000188,0.00000080,0.00000111,0.00000117,0.00000095,0.00000095,-0. 00000053,-0.00090953,0.00114189,-0.00003066,0.00485695,-0.00248065,-0. 00165379,0.00010653,0.00004820,-0.00019143,0.00285137,0.00162591,-0.00 230166,-0.00152450,0.00193519,0.00147940,-0.15012439,-0.13928182,0.020 99380,0.15277600,-0.00000265,-0.00000059,-0.00000813,0.00000048,-0.000 00531,0.00000052,-0.00000169,-0.00000660,0.00000217,-0.00000399,0.0000 0099,-0.00000135,-0.00000683,0.00000344,0.00000446,-0.00003679,0.00006 389,-0.00000662,-0.00001679,-0.00001331,0.00003267,-0.00005908,-0.0001 5019,0.00006674,-0.00001871,-0.00006444,0.00005097,-0.00007861,-0.0001 2690,-0.00000773,-0.00004333,-0.00001215,-0.00005893,0.00060433,-0.000 21481,-0.00028396,0.00003384,0.00002916,-0.00005110,-0.00001260,-0.000 03624,-0.00001988,0.00002117,-0.00000548,-0.00000269,-0.00000731,0.000 01528,-0.00000308,-0.00000151,-0.00000165,0.00000115,0.00001604,0.0000 0778,-0.00002412,-0.00000233,0.00000087,0.00000424,-0.00000107,-0.0000 0131,0.00000297,0.00000140,0.00000057,-0.00000156,-0.00000061,0.000000 42,-0.00000112,0.00000022,-0.00000135,0.00000433,-0.00000263,-0.000000 30,0.00000228,0.00000090,0.00000008,-0.00000057,0.00000068,-0.00000022 ,-0.00000075,-0.00000275,-0.00000296,0.00000458,-0.00000040,-0.0000003 3,0.00000370,-0.00000042,0.00000039,-0.00000170,0.00000059,-0.00000012 ,-0.00000100,0.00007693,0.00004797,-0.00000310,-0.00007726,0.00001221, -0.00000076,-0.00002787,0.00003667,0.00000556,0.00000707,-0.00000180,- 0.00000344,-0.00000097,-0.00000358,0.00000347,0.00000681,0.00002726,-0 .00002613,0.00000274,-0.00000509,0.00000156,-0.00000088,-0.00000343,0. 00000286,0.00000018,0.00000034,-0.00000156,0.00000064,0.00000210,-0.00 000063,-0.00000148,-0.00000599,0.00000898,0.00000031,-0.00000609,-0.00 000076,-0.00000057,0.00000152,0.00000014,0.00000076,0.00000142,-0.0000 0005,-0.00000337,-0.00000737,0.00000085,0.00000099,-0.00000257,0.00000 412,-0.00000008,0.00000104,-0.00000094,-0.00000033,0.00000112,-0.00000 084,0.00009872,0.00001005,0.00001982,0.00000290,-0.00000157,-0.0000015 4,-0.00003015,0.00004607,0.00007476,0.00000715,0.00001669,0.00001131,- 0.00000505,0.00000449,-0.00000721,-0.00000404,-0.00000051,-0.00000121, 0.00003779,0.00000308,0.00001239,-0.00000377,-0.00000190,-0.00000429,- 0.00000341,0.00000018,-0.00000093,0.00000137,0.00000091,-0.00000012,0. 00000141,-0.00000090,0.00000067,-0.00000951,-0.00000325,-0.00000070,-0 .00000279,0.00000162,-0.00000417,0.00000138,0.00000012,0.00000124,0.00 000119,-0.00000022,0.00000113,-0.00000787,0.00000359,-0.00000322,-0.00 000335,-0.00000327,-0.00000175,0.00000113,0.00000061,0.00000040,0.0000 0079,0.00000073,-0.00000023,0.00111857,-0.00043416,-0.00036479,-0.0019 2358,0.00301454,0.00491753,-0.00066120,-0.00061277,0.00002469,-0.01011 408,-0.00812489,-0.00128551,0.00228174,-0.00083501,-0.00102849,-0.1393 5476,-0.21456896,0.03790607,0.15423080,0.22319003,0.00000452,0.0000048 9,0.00000203,-0.00000239,-0.00000042,-0.00000111,-0.00000014,0.0000010 8,-0.00000077,0.00000287,0.00000058,0.00000132,0.00000134,-0.00000423, 0.00000022,0.00004369,0.00003376,-0.00002157,0.00001448,0.00001849,-0. 00002812,-0.00003326,0.00000830,0.00006833,0.00001462,0.00001981,-0.00 002186,0.00004200,-0.00005293,0.00003875,-0.00001517,0.00001280,0.0000 0246,0.00017150,-0.00029698,-0.00013998,-0.00001528,-0.00003118,0.0000 0704,-0.00000415,0.00003133,0.00001552,-0.00001099,0.00001591,-0.00000 762,0.00000202,-0.00000305,0.00000494,0.00000128,0.00000115,-0.0000014 2,-0.00000840,-0.00000605,0.00001258,0.00000086,-0.00000096,-0.0000024 1,0.00000054,0.00000115,-0.00000148,-0.00000052,-0.00000031,0.00000041 ,0.00000033,-0.00000038,0.00000077,-0.00000051,0.00000110,-0.00000283, 0.00000197,0.00000014,-0.00000126,-0.00000029,-0.00000039,0.00000033,- 0.00000023,0.00000010,0.00000021,0.00000187,0.00000271,-0.00000245,-0. 00000006,0.00000005,-0.00000224,-0.00000028,0.00000005,0.00000125,0.00 000022,-0.00000038,0.00000047,-0.00001070,-0.00003516,0.00003396,0.000 01576,0.00000901,0.00001566,0.00001021,-0.00000671,-0.00002858,-0.0000 0068,-0.00000508,0.00001792,0.00000112,0.00000173,0.00000043,-0.000001 05,-0.00002092,0.00000373,-0.00000141,0.00000259,-0.00000122,0.0000009 9,0.00000145,-0.00000104,-0.00000028,-0.00000028,0.00000059,-0.0000000 4,-0.00000064,0.00000033,0.,0.00000092,-0.00000183,0.00000009,0.000002 05,-0.00000015,0.00000001,-0.00000030,-0.00000005,0.00000025,-0.000000 64,-0.00000005,0.00000125,0.00000410,-0.00000141,-0.00000062,0.0000014 6,-0.00000181,0.00000050,-0.00000065,0.00000043,0.00000018,-0.00000039 ,0.00000093,0.00004404,0.00002284,0.00000566,-0.00000169,0.00000110,-0 .00000324,-0.00002187,0.00001014,0.00004333,0.00000212,0.00001242,-0.0 0000098,0.00002354,0.00000138,0.00000996,-0.00000120,-0.00000123,0.000 00137,0.00001063,-0.00000055,0.00000755,-0.00000116,-0.00000008,-0.000 00215,-0.00000100,0.00000003,0.00000020,0.00000009,0.00000016,-0.00000 026,0.00000066,-0.00000042,0.00000020,-0.00000168,-0.00000068,0.000000 12,-0.00000077,0.00000005,-0.00000087,0.00000103,-0.00000003,0.0000010 7,0.00000046,-0.00000007,0.00000045,-0.00000237,0.00000101,-0.00000171 ,-0.00000089,-0.00000120,-0.00000031,0.00000021,0.00000016,0.00000029, 0.00000008,0.00000013,-0.00000003,-0.00003896,-0.00039895,-0.00130644, -0.00251555,0.00387565,-0.00417157,0.00103438,0.00137813,-0.00026179,0 .01860437,0.02219027,0.00035099,0.00089058,-0.00169458,0.00087069,0.02 105418,0.03793236,-0.06211707,-0.02065355,-0.04278180,0.06074192,-0.00 001516,-0.00000425,0.00001275,0.00000323,-0.00000336,0.00000301,-0.000 00061,-0.00000622,0.00000117,-0.00000909,0.00000017,-0.00000482,-0.000 01869,0.00000969,0.00000223,0.00015090,0.00070253,-0.00003273,0.000003 32,-0.00005761,-0.00005534,-0.00047697,-0.00087958,0.00065832,-0.00006 997,-0.00032856,0.00020844,-0.00026823,-0.00064469,0.00014467,0.000074 47,-0.00008006,-0.00014418,0.00424338,-0.00158716,-0.00143171,-0.00007 401,-0.00019206,-0.00015731,-0.00024172,0.00004895,-0.00003913,-0.0000 9561,0.00001648,0.00018816,0.00001237,0.00009329,-0.00012508,-0.000023 10,0.00000208,-0.00001392,0.00008072,-0.00001843,0.00001434,-0.0000041 3,0.00000139,0.00000972,-0.00000154,-0.00000211,0.00000263,0.00000236, 0.00000112,-0.00000285,-0.00000064,-0.00000039,-0.00000104,0.00000260, 0.00000434,-0.00001291,0.00000300,-0.00000180,0.00000142,-0.00000087,- 0.00000027,-0.00000012,0.00000090,0.00000013,-0.00000106,-0.00000634,- 0.00000504,0.00000633,0.00000050,0.00000238,0.00000373,0.00000002,-0.0 0000082,-0.00000070,0.00000076,0.00000096,0.00000060,0.00029967,-0.000 00807,-0.00014761,0.00012236,-0.00013082,-0.00006757,-0.00025283,-0.00 023462,0.00026577,-0.00019015,-0.00005826,-0.00001362,-0.00000228,-0.0 0002072,-0.00000290,0.00001541,0.00011916,-0.00000588,0.00001175,-0.00 002411,0.00000858,-0.00000943,-0.00000877,0.00000855,0.00000051,0.0000 0049,-0.00000198,0.00000076,0.00000402,-0.00000192,0.00000057,-0.00000 677,0.00001591,-0.00000097,-0.00001351,-0.00000045,-0.00000112,0.00000 232,-0.00000008,0.00000033,0.00000299,0.00000029,-0.00001101,-0.000037 11,0.00000343,0.00000707,-0.00000621,0.00001507,-0.00000085,0.00000277 ,-0.00000218,-0.00000181,0.00000399,-0.00000053,0.00034189,0.00015557, 0.00002109,-0.00000169,-0.00000612,-0.00000357,-0.00014178,0.00028307, 0.00036394,0.00013561,-0.00000456,0.00001365,-0.00000724,0.00008401,0. 00003919,0.00000216,0.00000378,-0.00001170,-0.00000895,-0.00003451,-0. 00001148,0.00000319,0.00000192,0.00000432,0.00000113,0.00000010,-0.000 00209,-0.00000024,-0.00000065,0.00000079,0.00000079,-0.00000080,-0.000 00040,0.00000172,0.00000665,0.00000506,-0.00000098,-0.00000123,-0.0000 0009,0.00000222,-0.00000035,0.00000020,0.00000163,-0.00000064,-0.00000 052,-0.00000789,0.00000103,0.00000059,0.00000022,-0.00000196,-0.000001 03,0.00000024,-0.00000144,-0.00000204,-0.00000003,0.00000017,-0.000000 40,0.02149755,-0.01311172,0.04774834,-0.03663702,-0.02656876,-0.013583 15,-0.00124768,-0.00009310,-0.00010310,0.01808332,0.03630130,-0.040438 80,0.00494916,-0.00307368,-0.00045938,-0.18075024,-0.08082654,-0.09638 773,-0.00797532,-0.00386669,-0.01463034,0.40607708,-0.00001282,-0.0000 4781,-0.00000907,0.00000837,-0.00000066,0.00000441,0.00000270,-0.00000 789,0.00000456,-0.00001546,-0.00000617,-0.00000953,0.00000313,0.000029 05,0.00000430,-0.00129949,-0.00111239,0.00080867,-0.00016288,-0.000196 17,0.00033794,0.00042812,0.00008830,-0.00017590,-0.00001067,-0.0000858 8,0.00006091,-0.00010290,0.00019335,0.00000942,0.00012267,-0.00005039, -0.00002149,-0.00052318,0.00363261,0.00358156,-0.00024033,0.00041261,- 0.00020599,-0.00023754,-0.00038823,-0.00017883,-0.00010106,-0.00016560 ,0.00034750,-0.00011046,0.00008441,-0.00011352,-0.00002749,-0.00000382 ,0.00000213,0.00017240,0.00008423,-0.00004759,-0.00001644,0.00001333,0 .00002123,-0.00000301,-0.00001216,0.00001204,0.00000525,0.00000052,-0. 00000411,-0.00000094,0.00000064,-0.00000243,0.00001131,-0.00000624,0.0 0000851,-0.00001225,-0.00000208,0.00000881,0.00000192,0.00000167,-0.00 000152,-0.00000010,-0.00000033,-0.00000237,-0.00004045,-0.00003529,0.0 0004243,0.00000629,0.00000790,0.00002658,0.00000147,-0.00000149,-0.000 00477,0.00000104,0.00000208,-0.00000246,-0.00012129,0.00002088,-0.0001 6013,0.00024610,-0.00022827,-0.00006876,-0.00015488,-0.00022470,0.0002 4507,-0.00009406,-0.00003292,-0.00004235,-0.00000261,-0.00001745,-0.00 001251,-0.00000932,0.00009074,0.00004003,0.00000584,-0.00001704,0.0000 0758,-0.00000405,-0.00000674,0.00000544,0.00000024,0.00000007,-0.00000 277,0.00000086,0.00000438,-0.00000103,0.00000088,0.00000617,-0.0000026 1,-0.00000175,-0.00000457,0.00000271,-0.00000027,0.00000098,-0.0000003 6,-0.00000015,0.00000138,0.00000007,-0.00000667,-0.00002128,0.00000335 ,0.00000410,-0.00000405,0.00000852,-0.00000067,0.00000178,-0.00000097, -0.00000141,0.00000098,-0.00000048,-0.00006475,-0.00002048,-0.00003749 ,0.00000497,-0.00001065,0.00001102,-0.00004552,0.00005887,0.00001163,0 .00006410,-0.00006188,-0.00002486,-0.00003840,0.00001561,-0.00004031,- 0.00000068,-0.00000703,-0.00000210,-0.00005525,-0.00002446,-0.00003486 ,0.00000664,-0.00000210,0.00001263,0.00000614,0.00000026,-0.00000135,- 0.00000157,-0.00000098,0.00000108,-0.00000314,0.00000298,-0.00000191,0 .00001306,0.00000314,0.00000004,0.00000317,-0.00000185,0.00000608,-0.0 0000028,-0.00000068,-0.00000342,-0.00000229,0.00000127,-0.00000208,0.0 0000611,-0.00000550,0.00000704,0.00000464,0.00000441,0.00000092,-0.000 00079,0.00000077,-0.00000155,-0.00000138,-0.00000138,0.00000057,0.0010 6594,-0.02017221,0.05354643,-0.02559580,-0.02794584,-0.01567122,-0.000 10201,-0.00075528,-0.00091288,0.02101891,0.03845849,-0.01562655,-0.002 59644,0.00184628,0.00560674,-0.05826201,-0.11896837,-0.01196915,-0.015 57001,-0.00417960,-0.01908490,0.23031486,0.47037412,0.00001259,0.00000 887,0.00000989,-0.00002489,-0.00001689,-0.00001517,-0.00000463,-0.0000 0342,0.00000110,0.00001094,0.00000480,0.00000387,0.00001139,-0.0000167 9,0.00001178,-0.00009615,-0.00026927,0.00045335,-0.00005345,-0.0000448 6,0.00005474,0.00102294,0.00111382,-0.00023424,0.00003697,0.00017513,- 0.00017324,-0.00027412,-0.00104424,0.00032825,-0.00019477,0.00016791,- 0.00002011,-0.00306318,0.00232826,-0.00297001,-0.00007358,0.00006617,0 .00001548,-0.00000605,0.00009000,-0.00001975,-0.00002990,-0.00008151,0 .00005636,-0.00002524,-0.00007633,-0.00004292,-0.00000822,0.00000315,- 0.00000947,0.00002395,-0.00000951,0.00000466,-0.00000380,-0.00000002,0 .00000436,0.00000054,-0.00000233,0.00000054,-0.00000052,0.00000014,-0. 00000019,0.00000105,-0.00000031,0.00000097,-0.00000028,0.00000167,-0.0 0000429,0.00000101,-0.00000083,0.00000031,-0.00000039,-0.00000079,-0.0 0000022,0.00000023,0.00000050,-0.00000002,-0.00000417,-0.00000062,0.00 000136,0.00000069,0.00000123,0.00000054,0.00000086,-0.00000043,0.00000 109,0.00000034,0.00000073,0.00000064,-0.00037176,0.00007149,0.00009429 ,0.00035122,-0.00005549,0.00000369,-0.00003753,-0.00009269,-0.00001393 ,-0.00006618,0.00006070,0.00003375,0.00000100,0.00000496,-0.00001806,- 0.00006156,-0.00005933,0.00002869,-0.00001035,0.00000298,0.00000130,0. 00000420,0.00000418,-0.00000339,-0.00000054,-0.00000062,0.00000111,0.0 0000139,-0.00000142,0.00000042,0.00000193,0.00000850,-0.00002025,-0.00 000053,0.00001107,0.00000341,0.00000057,-0.00000066,0.00000086,-0.0000 0053,-0.00000210,-0.00000027,0.00001029,0.00002976,-0.00000778,-0.0000 0551,0.00000525,-0.00001250,0.00000193,-0.00000201,0.00000202,0.000000 87,-0.00000251,0.00000204,0.00040495,0.00017366,0.00006930,-0.00000708 ,-0.00001425,-0.00001895,-0.00029966,-0.00005939,0.00035490,-0.0000340 5,0.00009336,-0.00004162,0.00026852,-0.00007181,0.00011242,-0.00001147 ,-0.00000397,0.00001328,0.00015013,0.00000673,0.00009189,-0.00001776,- 0.00000922,-0.00002438,-0.00001390,0.00000077,-0.00000028,0.00000315,0 .00000313,-0.00000210,0.00000770,-0.00000147,0.00000270,-0.00002801,-0 .00001690,-0.00000628,-0.00001076,0.00000355,-0.00001418,0.00000977,0. 00000198,0.00001172,0.00000347,0.00000025,0.00000668,-0.00002876,0.000 01196,-0.00001946,-0.00001211,-0.00001348,-0.00000546,0.00000250,0.000 00344,0.00000500,0.00000238,0.00000265,-0.00000102,0.02316356,0.024714 75,0.00910109,-0.01349343,-0.01595932,-0.00612500,-0.00004168,-0.00077 268,0.00031589,-0.01327741,0.01503922,-0.04722303,-0.00135422,0.004579 20,-0.00313974,-0.13646399,-0.05716271,-0.23078794,0.00636651,0.004438 24,0.00733186,0.13807094,-0.13949222,0.65157644,-0.00000256,-0.0000027 3,-0.00000743,0.00000165,-0.00000066,0.00000196,-0.00000074,-0.0000039 1,0.00000140,-0.00000610,0.00000048,-0.00000097,-0.00000638,0.00000436 ,0.00000233,-0.00006556,-0.00011155,0.00003589,-0.00001276,0.00000945, 0.00005222,-0.00018002,-0.00034876,0.00010443,0.00001185,-0.00009227,0 .00004654,-0.00003485,-0.00002256,-0.00001438,-0.00001083,-0.00002630, -0.00006909,0.00060332,0.00014386,0.00049578,0.00002785,0.00006190,-0. 00002150,0.00001708,-0.00004004,-0.00002817,0.00000152,-0.00000800,0.0 0000240,-0.00003272,0.00000519,0.00003088,-0.00000274,-0.00000171,0.00 000417,0.00000794,0.00001254,-0.00001932,-0.00000260,0.00000114,0.0000 0300,-0.00000068,-0.00000093,0.00000265,0.00000178,0.00000062,-0.00000 122,-0.00000077,-0.00000005,-0.00000084,0.00000025,-0.00000171,0.00000 539,-0.00000296,-0.00000004,0.00000177,0.00000065,0.00000084,-0.000000 11,0.00000069,-0.00000049,-0.00000036,-0.00000524,-0.00000356,0.000004 30,0.00000087,0.00000006,0.00000330,0.00000057,-0.00000032,-0.00000090 ,0.00000002,0.00000038,-0.00000071,0.00009202,0.00000652,-0.00007151,- 0.00010900,0.00002006,0.00003287,-0.00000708,0.00001086,-0.00000039,-0 .00000010,-0.00003020,0.00001351,0.00000035,-0.00000478,0.00000254,0.0 0001796,0.00002955,-0.00000259,0.00000325,-0.00000418,0.00000035,-0.00 000090,-0.00000272,0.00000245,-0.00000017,0.00000027,-0.00000075,0.000 00030,0.00000193,-0.00000030,-0.00000104,-0.00000183,0.00000551,-0.000 00006,-0.00000439,-0.00000029,-0.00000010,0.00000082,0.,0.,0.00000093, 0.00000008,-0.00000416,-0.00001309,0.00000217,0.00000266,-0.00000211,0 .00000537,-0.00000028,0.00000078,-0.00000058,-0.00000066,0.00000121,0. 00000002,0.00007545,-0.00000878,0.00003825,0.00000212,-0.00000275,0.00 000041,0.00001968,0.00006862,0.00005890,0.00000862,-0.00000524,0.00000 946,-0.00004868,0.00001869,-0.00004274,-0.00000393,-0.00000519,-0.0000 0019,0.00002314,-0.00000191,0.00000794,-0.00000288,-0.00000402,-0.0000 0279,-0.00000191,0.00000031,-0.00000047,0.00000115,0.00000119,-0.00000 014,0.00000036,0.00000112,0.00000094,-0.00000613,-0.00000785,-0.000002 11,-0.00000076,0.00000258,-0.00000275,-0.00000008,0.00000300,0.0000015 3,0.00000005,-0.00000011,0.00000037,-0.00000607,0.00000177,-0.00000329 ,-0.00000190,-0.00000210,-0.00000099,0.00000036,0.00000091,0.00000070, 0.00000069,0.00000137,-0.00000052,0.00123278,-0.00659538,-0.00099421,- 0.00145638,-0.00013063,-0.00019840,-0.00061576,0.00075717,0.00044289,0 .00148518,-0.00505493,-0.00475460,0.00015467,0.00050543,-0.00118894,0. 00313722,0.01089603,-0.01801759,-0.00134660,0.00222206,0.00189014,-0.0 4758167,-0.00673224,-0.01014574,0.04217047,-0.00000437,-0.00000593,-0. 00001779,0.00000414,-0.00000764,0.00000247,-0.00000195,-0.00001120,0.0 0000401,-0.00000819,0.00000075,-0.00000329,-0.00001054,0.00001002,0.00 000809,-0.00037959,-0.00026269,0.00019982,-0.00008633,-0.00001476,0.00 014334,-0.00026338,-0.00035027,0.00013061,0.00001603,-0.00011264,0.000 08637,-0.00009724,-0.00006170,-0.00006969,-0.00008590,-0.00001429,-0.0 0011800,0.00101421,0.00066965,0.00069074,0.00000730,0.00016041,-0.0001 1390,0.00002150,-0.00014111,-0.00005169,0.00001930,-0.00002076,-0.0000 0860,-0.00002988,-0.00000268,0.00003710,-0.00000327,-0.00000210,0.0000 0879,0.00004243,0.00003643,-0.00004172,-0.00000679,0.00000428,0.000008 19,-0.00000122,-0.00000331,0.00000635,0.00000343,0.00000091,-0.0000030 6,-0.00000072,0.00000003,-0.00000176,0.00000258,-0.00000450,0.00001117 ,-0.00000703,-0.00000039,0.00000454,0.00000184,0.00000071,-0.00000089, 0.00000101,-0.00000053,-0.00000149,-0.00001429,-0.00001166,0.00001492, 0.00000200,0.00000156,0.00001050,0.00000045,-0.00000007,-0.00000238,0. 00000093,0.00000031,-0.00000172,0.00014975,0.00007146,-0.00005385,-0.0 0011596,0.00006171,-0.00001019,-0.00002161,0.00000122,0.00000306,0.000 02180,-0.00005690,0.00001797,-0.00000022,-0.00000792,0.00000658,0.0000 1990,0.00004778,-0.00003323,0.00000365,-0.00000798,0.00000183,-0.00000 064,-0.00000538,0.00000444,0.00000001,0.00000016,-0.00000251,0.0000009 9,0.00000416,-0.00000083,-0.00000118,-0.00000869,0.00001293,0.00000035 ,-0.00000874,-0.00000113,-0.00000113,0.00000224,0.00000021,0.00000113, 0.00000201,0.00000036,-0.00000473,-0.00001673,0.00000236,0.00000244,-0 .00000321,0.00000746,-0.00000047,0.00000148,-0.00000119,-0.00000082,0. 00000172,-0.00000075,0.00014958,-0.00000547,0.00004495,0.00000494,-0.0 0000502,0.00000183,-0.00008494,0.00003456,0.00007972,-0.00000777,0.000 01567,0.00001088,-0.00000693,-0.00003581,-0.00001560,-0.00000894,-0.00 000008,-0.00000436,0.00006182,0.00000361,0.00002103,-0.00000640,-0.000 00486,-0.00000792,-0.00000524,0.00000090,-0.00000111,0.00000246,0.0000 0183,-0.00000048,0.00000143,-0.00000007,0.00000149,-0.00001705,-0.0000 0906,-0.00000057,-0.00000298,0.00000458,-0.00000796,-0.00000088,0.0000 0339,0.00000219,0.00000183,-0.00000215,0.00000035,-0.00001436,0.000006 32,-0.00000594,-0.00000511,-0.00000559,-0.00000268,0.00000188,0.000000 66,0.00000023,0.00000107,0.00000196,-0.00000102,-0.00717705,-0.0010888 5,0.00152412,-0.00009124,-0.00074693,-0.00102419,0.00077348,-0.0005307 9,-0.00017457,-0.00452987,0.00332182,-0.00020346,-0.00019092,0.0003539 6,-0.00056209,-0.00109152,0.00710694,-0.01015434,0.00253282,-0.0010240 4,-0.00064164,-0.00643067,-0.11159766,0.11936723,0.01086624,0.11247754 ,0.00000386,0.00000283,0.00001080,-0.00000083,0.00000569,-0.00000072,0 .00000213,0.00000805,-0.00000309,0.00000666,-0.00000098,0.00000184,0.0 0000862,-0.00000575,-0.00000492,0.00011437,0.00012090,-0.00011142,0.00 003593,0.00001315,-0.00007675,0.00011711,0.00026416,-0.00010817,0.0000 0475,0.00009535,-0.00005330,0.00010354,0.00012880,0.00003040,0.0000564 4,0.00001383,0.00008657,-0.00066244,-0.00059667,0.00008841,-0.00003862 ,-0.00009332,0.00003469,-0.00001771,0.00006056,0.00003702,-0.00002752, 0.00001960,0.00000809,0.00002803,-0.00000194,-0.00002245,0.00000150,0. 00000253,-0.00000556,-0.00001616,-0.00001713,0.00003430,0.00000363,-0. 00000158,-0.00000545,0.00000097,0.00000191,-0.00000430,-0.00000226,-0. 00000085,0.00000192,0.00000133,-0.00000057,0.00000137,0.,0.00000290,-0 .00000823,0.00000469,0.00000004,-0.00000312,-0.00000122,-0.00000076,0. 00000044,-0.00000099,0.00000063,0.00000083,0.00000526,0.00000537,-0.00 000645,-0.00000038,0.00000032,-0.00000542,0.00000029,-0.00000046,0.000 00171,-0.00000048,-0.00000043,0.00000127,-0.00010226,-0.00004848,0.000 05196,0.00010139,-0.00002439,-0.00001309,0.00001867,-0.00003126,-0.000 00447,-0.00000401,0.00002304,-0.00000726,-0.00000022,0.00000485,-0.000 00405,-0.00001415,-0.00003989,0.00001916,-0.00000223,0.00000651,-0.000 00157,0.00000078,0.00000391,-0.00000339,-0.00000036,-0.00000054,0.0000 0161,-0.00000080,-0.00000277,0.00000076,0.00000111,0.00000508,-0.00000 820,-0.00000019,0.00000656,0.00000023,0.00000064,-0.00000147,-0.000000 07,-0.00000027,-0.00000157,-0.00000030,0.00000380,0.00001216,-0.000002 59,-0.00000201,0.00000265,-0.00000535,0.00000058,-0.00000135,0.0000006 6,0.00000025,-0.00000089,0.00000108,-0.00012589,-0.00000085,-0.0000400 9,-0.00000306,0.00000597,0.00000006,0.00002951,-0.00005309,-0.00008567 ,0.00000243,-0.00000936,-0.00001211,0.00002028,0.00000092,0.00002837,0 .00000604,0.00000180,0.00000060,-0.00005057,-0.00000389,-0.00001810,0. 00000561,0.00000565,0.00000627,0.00000450,-0.00000050,0.00000108,-0.00 000185,-0.00000177,0.00000028,-0.00000160,-0.00000051,-0.00000141,0.00 001264,0.00000877,0.00000228,0.00000382,-0.00000296,0.00000610,-0.0000 0170,-0.00000229,-0.00000230,-0.00000107,-0.00000003,-0.00000149,0.000 01096,-0.00000444,0.00000504,0.00000436,0.00000433,0.00000211,-0.00000 115,-0.00000112,-0.00000100,-0.00000122,-0.00000137,0.00000068,-0.0004 5943,0.00234780,0.00267033,0.00000623,-0.00091742,0.00035905,0.0004459 3,-0.00019839,-0.00029345,-0.00564780,-0.00119271,-0.00066061,0.000084 84,0.00081438,-0.00105244,0.00280002,0.01345561,-0.01560131,0.00130628 ,-0.00129855,0.00061478,-0.01019604,0.11917207,-0.26583280,0.01317019, -0.13058542,0.28129166,-0.00002580,-0.00004602,-0.00004208,0.00002902, -0.00000150,0.00001376,0.00000456,-0.00002541,0.00001142,-0.00003322,- 0.00000531,-0.00001308,-0.00002569,0.00005411,0.00000467,-0.00219291,- 0.00141567,0.00060125,-0.00032959,-0.00001300,0.00068152,-0.00236707,- 0.00194043,0.00068879,0.00011215,-0.00038584,0.00033902,-0.00037317,-0 .00003888,0.00032213,-0.00010290,-0.00016628,-0.00015864,0.00487801,-0 .00507099,0.01172435,-0.00008366,0.00063296,-0.00033271,0.00010445,-0. 00050374,-0.00011665,0.00010342,0.00011902,-0.00020651,-0.00013563,-0. 00010424,0.00018303,0.00000484,-0.00000690,0.00003776,0.00013544,0.000 14709,-0.00015411,-0.00002449,0.00001869,0.00002650,-0.00000349,-0.000 01303,0.00002141,0.00001178,0.00000058,-0.00000867,-0.00000187,-0.0000 0120,-0.00000615,0.00001141,-0.00001716,0.00004449,-0.00002690,-0.0000 0092,0.00001545,0.00000665,0.00000281,-0.00000382,0.00000231,-0.000000 97,-0.00000440,-0.00005720,-0.00004101,0.00005946,0.00000910,0.0000058 3,0.00003934,0.00000298,-0.00000174,-0.00000629,0.00000262,0.00000045, -0.00000631,0.00080528,0.00013786,-0.00025708,-0.00077891,0.00040889,- 0.00009362,0.00014796,0.00002047,-0.00011508,0.00026122,-0.00027275,0. 00012170,0.00000374,-0.00001985,0.00002460,0.00013818,0.00014149,-0.00 012251,0.00001351,-0.00000994,-0.00000317,0.00000123,-0.00001614,0.000 01176,-0.00000138,0.00000119,-0.00000821,0.00000069,0.00001276,0.00000 018,-0.00000546,-0.00003110,0.00004800,0.00000133,-0.00002912,-0.00000 621,-0.00000272,0.00000611,-0.00000025,0.00000328,0.00000640,0.0000006 7,-0.00001958,-0.00006768,0.00001262,0.00001032,-0.00001044,0.00002865 ,-0.00000206,0.00000360,-0.00000434,-0.00000359,0.00000578,-0.00000134 ,0.00029966,-0.00033000,0.00033514,0.00000068,0.00007472,0.00004650,0. 00004047,0.00013958,0.00011220,-0.00002923,-0.00016244,0.00003784,-0.0 0020499,0.00027537,-0.00024943,-0.00002086,-0.00006894,-0.00000490,-0. 00004474,0.00000888,-0.00005486,0.00001103,0.00000287,0.00001201,0.000 00619,-0.00000094,-0.00000259,0.00000061,0.00000146,0.00000208,-0.0000 0511,0.00000161,0.00000091,-0.00000897,-0.00000183,-0.00000417,0.00000 960,0.00000155,-0.00000038,-0.00001193,-0.00000072,-0.00000435,-0.0000 0058,-0.00000605,-0.00001158,0.00000058,-0.00000477,0.00001128,0.00000 481,0.00000313,-0.00000079,0.00000232,-0.00000181,-0.00000634,-0.00000 262,-0.00000148,-0.00000034,-0.08938122,-0.01861713,-0.02584652,0.0172 0701,0.02144059,-0.01506860,0.00125822,-0.00436868,-0.00565095,-0.0110 8803,-0.01312941,0.01665583,-0.00033403,0.00031702,0.00090188,-0.02647 646,-0.02051656,-0.02840216,0.00231281,-0.00403806,-0.00495684,-0.1712 3870,-0.13754502,0.02593030,0.00369638,0.00275699,-0.00258366,0.425215 89,-0.00001165,-0.00003047,-0.00001721,0.00000940,-0.00001956,0.000023 79,-0.00000688,-0.00002342,0.00000630,-0.00002223,0.00000502,-0.000002 20,-0.00002413,0.00001053,0.00000835,-0.00002697,-0.00134609,-0.000212 65,0.00004902,0.00027164,0.00002759,-0.00191474,-0.00246220,0.00064710 ,0.00011733,-0.00038279,0.00026417,0.00162668,-0.00048644,0.00126640,- 0.00040233,0.00034305,0.00026614,-0.00062848,-0.00676853,0.01327671,0. 00015026,0.00041159,-0.00014833,0.00080263,-0.00058810,-0.00034875,0.0 0005797,0.00041335,-0.00026690,-0.00005976,0.00019882,0.00042341,0.000 02142,-0.00000174,0.00002592,-0.00008471,0.00010517,-0.00004919,0.0000 0631,-0.00000594,-0.00002165,-0.00000118,0.00001297,0.00000445,0.00000 709,0.00000330,-0.00000391,-0.00000303,-0.00000182,-0.00000268,-0.0000 0905,-0.00000887,0.00002616,-0.00000712,0.00000245,0.00000197,0.000001 71,0.00000312,0.00000102,0.00000398,-0.00000168,-0.00000154,-0.0000071 7,-0.00000532,0.00000798,0.00000249,-0.00000042,0.00000269,0.00000029, -0.00000005,-0.00000245,-0.00000094,0.00000113,-0.00000141,0.00070746, -0.00010089,-0.00029336,-0.00113648,0.00043091,0.00018034,0.00031603,0 .00040007,-0.00033237,0.00023653,-0.00019323,0.00006729,0.00000333,-0. 00001099,0.00003037,0.00013934,0.00008705,-0.00006521,0.00000876,-0.00 000251,-0.00000668,0.00000235,-0.00001002,0.00000890,-0.00000131,-0.00 000004,-0.00000353,0.00000234,0.00000853,-0.00000308,-0.00000664,-0.00 002074,0.00003651,0.00000183,-0.00002084,-0.00000459,-0.00000206,0.000 00567,0.00000031,0.00000277,0.00000367,0.00000050,-0.00001754,-0.00005 829,0.00001267,0.00001177,-0.00000810,0.00002341,0.00000025,0.00000319 ,-0.00000348,-0.00000257,0.00000580,-0.00000097,-0.00007592,0.00011198 ,-0.00014893,-0.00000536,-0.00002208,-0.00000057,-0.00111483,-0.001627 27,-0.00010825,-0.00024506,0.00000337,-0.00006270,0.00065879,-0.000374 46,0.00026470,-0.00001496,0.00001213,0.00000427,0.00015285,-0.00000022 ,0.00012465,-0.00002203,-0.00002052,-0.00002667,-0.00001535,0.00000419 ,0.00000008,0.00000569,0.00000323,-0.00000082,0.00000454,0.00000438,0. 00000305,-0.00002000,-0.00002478,-0.00000191,-0.00000477,0.00000578,-0 .00001345,-0.00000937,0.00000513,0.00000178,0.00000290,0.00000038,0.00 000312,-0.00003382,0.00000715,-0.00002378,-0.00001435,-0.00001362,-0.0 0000686,0.00000173,0.00000233,0.00000429,0.00000405,0.00000733,-0.0000 0260,-0.03547232,-0.14748170,0.08786322,0.03459079,0.03772756,0.014003 89,-0.00484561,0.00302475,-0.00131640,-0.01302231,-0.03750635,0.026989 38,0.00014032,-0.00106233,0.00062306,-0.03625266,-0.00543495,-0.052270 94,-0.00355243,0.00428226,0.00053828,-0.11414022,-0.22570537,0.0623025 2,-0.00896374,-0.00762847,-0.00061506,0.23703781,0.46106756,-0.0000076 6,-0.00003769,-0.00005548,0.00002904,-0.00002125,0.00001259,0.00000217 ,-0.00002345,0.00000844,-0.00004065,-0.00001067,-0.00001897,-0.0000278 2,0.00006258,0.00000224,-0.00147550,-0.00100478,0.00101941,-0.00021948 ,-0.00024695,0.00051684,-0.00045413,-0.00221675,0.00077456,-0.00006563 ,-0.00063649,0.00039335,-0.00088528,0.00084843,-0.00217433,-0.00010342 ,-0.00015240,-0.00019311,0.00471268,0.00702813,-0.00044731,-0.00004173 ,0.00042863,-0.00018116,-0.00048860,0.00002662,-0.00011646,-0.00004754 ,-0.00040817,0.00014853,-0.00012586,-0.00005852,-0.00002078,-0.0000385 0,-0.00001174,0.00001715,0.00018007,0.00008475,-0.00013806,-0.00003076 ,0.00002111,0.00004325,-0.00000526,-0.00002022,0.00002246,0.00001133,0 .00000295,-0.00000831,-0.00000281,0.00000087,-0.00000666,0.00001347,-0 .00001055,0.00003631,-0.00002545,-0.00000251,0.00001644,0.00000583,0.0 0000222,-0.00000354,0.00000262,-0.00000219,-0.00000386,-0.00005591,-0. 00003920,0.00004983,0.00000753,0.00000376,0.00003828,0.00000321,-0.000 00134,-0.00000831,0.00000431,-0.00000059,-0.00000652,0.00039143,-0.000 01656,-0.00019513,0.00012183,-0.00028716,-0.00006516,-0.00040970,-0.00 021796,0.00019680,-0.00026875,-0.00010771,0.00002738,-0.00000288,-0.00 003963,0.00001595,0.00004467,0.00021544,-0.00002731,0.00002869,-0.0000 4509,0.00001485,-0.00001566,-0.00002058,0.00001873,-0.00000031,0.00000 176,-0.00000600,0.00000124,0.00001177,-0.00000401,-0.00000057,-0.00001 381,0.00004183,-0.00000147,-0.00003232,-0.00000185,-0.00000154,0.00000 507,-0.00000119,-0.00000008,0.00000788,0.00000040,-0.00002278,-0.00007 760,0.00000610,0.00001391,-0.00001567,0.00003475,-0.00000362,0.0000068 2,-0.00000452,-0.00000422,0.00000855,-0.00000052,-0.00048838,-0.000976 55,0.00023302,0.00002196,0.00003306,0.00003072,0.00010133,-0.00065685, -0.00035918,-0.00000022,-0.00011075,0.00012951,-0.00030090,0.00008201, -0.00020104,0.00000391,0.00001368,-0.00003341,-0.00007110,0.00005245,- 0.00008710,0.00000984,-0.00000404,0.00001380,0.00000752,0.00000147,-0. 00000064,0.00000239,0.00000039,0.00000250,-0.00001169,0.00000522,0.000 00095,-0.00001321,-0.00000399,-0.00000723,0.00000852,0.00000501,-0.000 00177,-0.00002385,-0.00000029,-0.00001586,-0.00000176,-0.00000192,-0.0 0000698,0.00002076,-0.00000547,0.00001763,0.00000646,0.00001078,0.0000 0185,-0.00000013,-0.00000361,-0.00000563,0.00000044,0.00000245,-0.0000 0058,0.00283279,0.11985999,-0.26344661,-0.03886617,-0.01284604,-0.0493 5122,-0.00479291,-0.00046221,-0.00111196,0.01591540,0.02559288,-0.0217 8035,0.00112842,0.00071952,-0.00027149,-0.00069426,-0.02014153,0.04072 275,-0.00585463,-0.00058262,-0.00226908,-0.01428696,0.01633804,-0.1188 7138,0.01820558,0.02290996,-0.00166925,0.15231023,-0.10336080,0.614857 79,-0.00000071,-0.00001002,0.00002149,-0.00000698,0.00000125,-0.000006 29,-0.00000042,0.00000512,-0.00000202,0.00000255,-0.00000323,0.0000003 0,0.00001528,0.00000214,-0.00000864,-0.00004092,-0.00026150,0.00007777 ,0.00000911,0.00001449,-0.00001169,0.00038783,0.00044347,-0.00029635,0 .00001208,0.00013195,-0.00008020,-0.00024596,-0.00199066,0.00136446,-0 .00014600,0.00023393,-0.00008159,-0.00211867,0.00075913,0.00081755,-0. 00006295,0.00001318,0.00003905,0.00002123,-0.00002054,-0.00003831,0.00 000921,0.00001449,-0.00003393,-0.00001150,-0.00001198,0.00000632,0.000 00101,0.00000152,-0.00000206,-0.00000802,-0.00000086,0.00002527,0.0000 0255,-0.00000134,-0.00000416,0.00000082,0.00000133,-0.00000246,-0.0000 0109,-0.00000010,0.00000180,0.00000056,-0.00000035,0.00000082,-0.00000 020,0.00000150,-0.00000464,0.00000266,-0.00000009,-0.00000204,-0.00000 084,0.00000005,0.00000021,-0.00000083,0.00000047,0.00000055,0.00000155 ,0.00000146,-0.00000212,0.00000032,0.00000086,-0.00000273,0.00000009,- 0.00000063,0.00000087,-0.00000073,0.00000035,0.00000090,-0.00018166,-0 .00004242,0.00003559,0.00013763,-0.00002524,0.00000720,0.00002678,-0.0 0002325,-0.00001111,-0.00000431,0.00003567,-0.00001317,-0.00000094,0.0 0000556,-0.00000529,-0.00002238,-0.00003881,0.00002680,-0.00000299,0.0 0000601,-0.00000035,0.00000136,0.00000371,-0.00000341,-0.00000035,-0.0 0000058,0.00000128,-0.00000005,-0.00000243,0.00000053,0.00000211,0.000 00751,-0.00001168,-0.00000077,0.00000782,0.00000153,0.00000189,-0.0000 0050,-0.00000071,-0.00000121,-0.00000153,-0.00000064,0.00000480,0.0000 1446,-0.00000289,-0.00000266,0.00000261,-0.00000622,0.00000018,-0.0000 0100,0.00000065,0.00000043,-0.00000089,0.00000063,-0.00000972,0.000369 68,0.00007074,-0.00001686,-0.00000773,0.00001124,-0.00005930,-0.000887 43,0.00014193,-0.00009815,0.00016769,-0.00009353,0.00025033,-0.0001449 2,0.00017933,0.00001156,0.00002826,-0.00000218,-0.00007913,0.00003595, -0.00001806,0.00000531,0.00000292,0.00000834,0.00000701,-0.00000019,0. 00000187,-0.00000370,-0.00000180,0.00000049,0.00000359,0.00000602,-0.0 0000284,0.00002431,-0.00002096,-0.00000756,0.00000412,-0.00000208,0.00 000664,0.00000313,0.00001617,0.00001022,-0.00000129,0.00000385,0.00000 055,0.00003106,-0.00002136,0.00000802,0.00000773,0.00001162,0.00000503 ,-0.00000285,-0.00000081,0.00000014,-0.00000216,-0.00000169,0.00000056 ,0.00155098,0.00017000,-0.00034976,0.00492171,-0.00281698,-0.00141245, 0.00013000,-0.00024611,0.00003936,-0.00035628,0.00036950,0.00081363,-0 .00081242,0.00065222,0.00023960,0.00224987,-0.00662150,0.00032749,-0.0 0055408,-0.00034241,-0.00095817,-0.00875353,-0.00358872,-0.01623471,-0 .00123699,0.00232982,0.00143032,-0.15141254,-0.05468635,-0.12584858,0. 15641984,-0.00001341,-0.00001019,0.00002588,0.00001169,0.00002716,-0.0 0000485,0.00000953,0.00001607,-0.00000589,0.00000050,-0.00000841,-0.00 000013,0.00001789,0.00001351,-0.00003398,0.00024902,0.00036693,-0.0003 3102,0.00005876,0.00000492,-0.00010736,-0.00021200,-0.00005250,-0.0000 2043,-0.00003676,0.00000190,0.00000683,-0.00074928,-0.00167010,0.00143 440,0.00019743,0.00006773,0.00017437,0.00156992,-0.00111927,-0.0004833 8,0.00001185,-0.00014623,0.00006351,-0.00002588,0.00016157,0.00002932, -0.00002307,-0.00000028,-0.00001183,0.00003131,-0.00001441,-0.00003396 ,0.00000572,0.00000003,-0.00000533,-0.00002321,-0.00003089,0.00003010, 0.00000556,-0.00000161,-0.00000467,0.00000081,0.00000107,-0.00000556,- 0.00000331,-0.00000164,0.00000383,0.00000059,0.00000013,0.00000114,-0. 00000093,0.00000485,-0.00001033,0.00000569,-0.00000019,-0.00000344,-0. 00000124,-0.00000201,0.,-0.00000197,0.00000112,0.00000148,0.00001156,0 .00000904,-0.00000976,-0.00000193,-0.00000185,-0.00000720,-0.00000080, 0.00000049,0.00000116,-0.00000031,-0.00000162,0.00000063,0.00005133,-0 .00004238,0.00003287,-0.00000144,0.00002034,-0.00001776,-0.00001305,0. 00002290,-0.00000442,-0.00001438,0.00002309,-0.00000199,0.00000022,0.0 0000436,0.00000188,0.00000286,-0.00001645,0.00000570,0.00000165,0.0000 0584,-0.00000084,-0.00000253,0.00000333,-0.00000284,0.00000016,0.00000 033,0.00000112,-0.00000213,-0.00000330,0.00000124,0.00000070,0.0000025 6,-0.00000040,-0.00000028,0.00000252,-0.00000150,0.00000128,-0.0000025 1,-0.00000136,-0.00000078,-0.00000081,-0.00000045,0.00000050,0.0000046 4,0.00000135,-0.00000047,0.00000091,-0.00000199,-0.00000035,-0.0000007 0,0.00000027,0.00000043,-0.00000113,-0.00000057,-0.00018205,0.00007725 ,-0.00020863,-0.00000730,0.00004072,0.00002655,-0.00039471,-0.00233275 ,-0.00000219,0.00011077,0.00000658,0.00009467,-0.00004758,0.00000485,0 .00003401,0.00003970,0.00003877,-0.00002358,-0.00031032,-0.00002041,-0 .00015164,0.00003753,0.00002848,0.00004765,0.00002868,-0.00000624,0.00 000068,-0.00000908,-0.00000753,0.00000240,-0.00000669,-0.00000019,-0.0 0000641,0.00006711,0.00004138,0.00000310,0.00001728,-0.00001764,0.0000 3174,0.00000479,-0.00000623,-0.00000086,-0.00000621,-0.00000089,-0.000 01153,0.00006688,-0.00003065,0.00003779,0.00002706,0.00002796,0.000011 44,-0.00000397,-0.00000931,-0.00000906,-0.00000600,-0.00000811,0.00000 270,0.00995599,0.00665648,0.00948583,-0.00302949,0.00171959,0.00497446 ,0.00046779,0.00045567,0.00090692,0.00021131,-0.00112111,0.00049748,0. 00064927,-0.00047507,-0.00045609,-0.00603995,-0.00080977,0.00330684,-0 .00096733,-0.00035275,-0.00106911,-0.01564101,-0.00327647,-0.01955251, 0.00259041,-0.00056836,-0.00087303,-0.05467677,-0.06952177,-0.04940879 ,0.06594836,0.07182682,0.00000657,0.00002319,0.00000248,-0.00001316,0. 00000236,-0.00001754,-0.00000612,-0.00000723,0.00000132,0.00000695,0.0 0000879,0.00000692,-0.00000543,-0.00002382,0.00001757,0.00027867,0.000 33724,-0.00009333,0.00003291,0.00006440,-0.00008364,0.00001501,0.00004 700,0.00012382,0.00003569,0.00003793,-0.00003075,0.00029628,-0.0009126 6,0.00057494,-0.00028054,0.00018298,-0.00021397,-0.00078156,-0.0022999 9,-0.00066340,0.00001535,-0.00013199,0.00000265,-0.00001206,0.00007416 ,0.00002942,-0.00007863,0.00001751,-0.00004016,0.00001374,-0.00000198, 0.00000159,-0.00000213,0.00000301,-0.00000685,-0.00002008,-0.00002055, 0.00001448,0.00000083,-0.00000360,-0.00000306,-0.00000004,0.00000315,- 0.00000088,0.00000032,0.00000090,-0.00000148,0.00000115,-0.00000105,0. 00000037,-0.00000187,0.00000226,-0.00000555,0.00000354,-0.00000028,-0. 00000071,-0.00000051,-0.00000049,-0.00000006,0.00000138,0.00000066,0.0 0000003,0.00000348,0.00000620,-0.00000775,-0.00000050,-0.00000060,-0.0 0000457,0.00000148,-0.00000063,0.00000188,-0.00000027,0.00000040,0.000 00078,-0.00004578,-0.00003357,0.00000818,0.00000951,-0.00000401,0.0000 3878,0.00002670,-0.00004691,-0.00002646,0.00001267,-0.00000712,0.00001 517,0.00000068,-0.00000023,-0.00000681,-0.00000472,-0.00002254,0.00000 378,-0.00000351,0.00000192,-0.00000250,0.00000329,0.00000005,-0.000000 13,-0.00000076,-0.00000047,-0.00000010,0.00000068,0.00000094,0.0000002 9,-0.00000158,0.00000058,-0.00000432,0.00000025,0.00000233,0.00000079, -0.00000067,0.00000134,0.00000133,0.00000121,-0.00000071,-0.00000016,0 .00000136,0.00000487,-0.00000286,-0.00000068,0.00000119,-0.00000196,0. 00000206,-0.00000082,-0.00000004,-0.00000050,0.00000034,0.00000169,0.0 0084280,0.00053904,0.00015100,-0.00001762,-0.00004763,-0.00001298,-0.0 0057118,-0.00055340,0.00091863,-0.00001611,0.00015472,-0.00005238,0.00 022278,-0.00006458,-0.00004381,-0.00001453,-0.00000908,0.00001330,0.00 020004,0.00000776,0.00010592,-0.00002026,-0.00000850,-0.00002733,-0.00 001692,0.00000020,-0.00000213,0.00000396,0.00000409,-0.00000233,0.0000 1229,-0.00000305,0.00000284,-0.00003939,-0.00003747,-0.00000674,-0.000 01114,0.00001029,-0.00002167,0.00001469,0.00001647,0.00002096,0.000005 51,-0.00000201,0.00000615,-0.00004069,0.00001235,-0.00002653,-0.000014 85,-0.00001846,-0.00000712,0.00000369,0.00000265,0.00000448,0.00000261 ,0.00000435,-0.00000237,-0.01724757,-0.00926629,-0.01655028,-0.0007535 2,0.00550943,-0.00331622,-0.00123767,-0.00053913,-0.00115418,0.0009107 9,0.00063785,-0.00036717,0.00021672,-0.00050372,-0.00016223,-0.0006344 7,0.00233698,0.00254119,0.00024826,0.00026417,0.00019242,0.00454517,0. 00368925,0.00554332,0.00090947,-0.00145013,0.00033519,-0.12685625,-0.0 4961963,-0.19624732,0.13983247,0.05162459,0.20851596,-0.00447186,-0.00 019636,-0.00447568,-0.01476382,-0.04080026,0.02034264,-0.04068068,0.01 195687,0.05157252,-0.02580255,0.02559138,-0.00755675,0.00035943,-0.006 74947,-0.00122031,0.00006492,-0.00019744,-0.00010318,-0.00018838,-0.00 048460,0.00016194,0.00045980,-0.00018231,0.00000970,-0.00035748,-0.000 00190,-0.00026331,-0.00030500,0.00068542,0.00008178,-0.00008476,0.0005 2394,0.00017285,-0.00022712,0.00001956,-0.00054188,0.00072779,-0.00075 543,-0.00011853,-0.00003382,-0.00011495,0.00015250,0.00000883,-0.00004 254,-0.00001688,0.00006624,0.00002638,-0.00017868,-0.00004867,-0.00005 969,-0.00000886,-0.00004060,-0.00001535,0.00010547,-0.00001172,0.00000 614,0.00003640,0.00000426,0.00001077,-0.00001081,0.00000170,-0.0000020 7,0.00006087,-0.00000133,-0.00000790,-0.00000233,-0.00000722,0.0000157 4,0.00000244,0.00000965,0.00000461,-0.00000728,-0.00000106,-0.00000885 ,0.00000399,-0.00000518,0.00001138,0.00001432,0.00002212,0.00000796,-0 .00000338,-0.00000076,0.00000011,-0.00001144,-0.00000373,0.00000156,0. 00000422,-0.00000075,-0.00001034,-0.00000094,-0.00004318,0.00033425,-0 .00087796,-0.00036790,0.00032387,0.00007325,-0.00001532,-0.00000030,-0 .00001214,-0.00028917,-0.00017152,0.00024349,-0.00002872,-0.00000956,- 0.00000587,-0.00021100,-0.00027436,-0.00043411,0.00018931,-0.00129708, 0.00026756,0.00021553,0.00010772,0.00021404,-0.00040995,0.00003786,-0. 00021859,-0.00041260,-0.00021999,-0.00111887,-0.00030304,-0.00074485,0 .00055306,0.00031839,0.00006840,0.00020656,-0.00136526,0.00026362,-0.0 0053868,-0.00009114,-0.00004551,-0.00013109,-0.00002186,0.00000473,0.0 0008174,0.00000249,0.00000701,-0.00000750,-0.00004782,0.00000275,-0.00 000142,0.00002500,0.00000574,0.00000676,0.00040689,0.00027178,-0.00039 296,0.00009249,-0.00007947,-0.00009677,-0.00006239,-0.00036932,0.00017 262,0.00002528,0.00003297,-0.00002822,-0.00009971,-0.00030015,0.000144 44,0.00000511,0.00001815,-0.00000852,0.00016042,-0.00006141,0.00009237 ,0.00001547,0.00000215,0.00000327,-0.00001420,-0.00000206,0.00000798,- 0.00002828,-0.00010767,0.00001222,-0.00000071,0.00002260,-0.00002137,- 0.00002210,0.00000191,0.00001856,-0.00000742,0.00000283,-0.00001554,0. 00000458,0.00001393,-0.00000280,0.00000689,-0.00000210,0.00000086,-0.0 0004808,-0.00002628,0.00005947,-0.00001841,0.00002077,-0.00003673,0.00 001770,0.00000365,-0.00001719,0.00008929,-0.00004853,0.00005529,0.0000 2996,-0.00000139,0.00007945,0.00000732,0.00001161,-0.00001677,0.000004 41,0.00000401,0.00000685,0.00000963,0.00000970,0.00000632,0.00000153,0 .00000171,-0.00000006,0.00000406,-0.00000160,0.00000918,0.00000102,0.0 0000059,0.00000153,-0.00000480,-0.00001032,0.00001181,-0.00000005,-0.0 0000222,-0.00000013,-0.00001441,-0.00000034,-0.00002127,-0.00000041,-0 .00001191,0.00001029,0.08760691,-0.00750730,-0.00776938,-0.00068734,-0 .03473790,-0.12356391,0.01311625,0.01235236,-0.02155942,-0.00943081,0. 01618370,-0.01446278,0.00117583,0.00007099,0.00161245,-0.00164452,-0.0 0037483,-0.00030526,0.00034983,0.00000972,-0.00132109,0.00009070,-0.00 027636,-0.00013223,0.00044349,-0.00079714,0.00040022,0.00004025,0.0003 1977,-0.00014833,0.00029344,-0.00013142,-0.00013799,0.00028996,0.00034 700,0.00000980,-0.00078173,0.00129531,0.00200089,-0.00234222,-0.000023 19,-0.00036949,-0.00004477,0.00003347,-0.00008986,-0.00001294,0.000189 52,-0.00038427,-0.00032977,0.00000705,-0.00018394,0.00007380,-0.000244 49,-0.00005212,0.00053327,0.00015309,0.00009041,-0.00010594,0.00003814 ,-0.00007519,-0.00016299,-0.00008275,-0.00002250,0.00018081,0.00003954 ,0.00000682,0.00002197,0.00002747,0.00003863,-0.00011879,0.00003835,-0 .00002325,-0.00007448,-0.00001377,-0.00004752,-0.00000855,-0.00008513, 0.00000857,0.00003221,0.00009569,0.00003436,-0.00003144,-0.00000650,-0 .00000377,-0.00005819,-0.00002229,-0.00000058,0.00001428,-0.00001162,- 0.00003185,0.00000077,0.00158296,-0.00029164,-0.00057431,-0.00052956,0 .00031057,-0.00017403,-0.00007356,0.00002096,-0.00001318,-0.00080087,- 0.00037247,0.00007659,-0.00007312,-0.00003066,0.00002277,-0.00016748,- 0.00054046,0.00011045,-0.00039548,-0.00052332,-0.00010564,0.00016036,0 .00007248,0.00017697,0.00003839,0.00012280,0.00020486,-0.00004707,-0.0 0011846,-0.00064176,-0.00002131,-0.00025474,-0.00046217,0.00008268,-0. 00002169,0.00019157,0.00044739,0.00026089,0.00035820,0.00020445,-0.000 00473,0.00015425,0.00008332,0.00012180,-0.00006861,-0.00002719,0.00001 499,-0.00004855,0.00005041,-0.00000966,0.00001695,0.00001054,0.0000367 3,0.00005685,-0.00050573,0.00011857,-0.00019661,0.00002749,0.00008307, -0.00011245,-0.00001023,0.00019356,-0.00057579,-0.00004892,-0.00007952 ,0.00004815,0.00038556,0.00022376,0.00004106,-0.00000375,-0.00001485,0 .00004503,-0.00014142,-0.00007743,-0.00017500,0.00003626,0.00005952,0. 00001024,0.00000826,-0.00001181,0.00002505,-0.00000592,0.00005942,-0.0 0007453,-0.00000773,0.00000409,0.00000652,0.00002759,0.00006277,0.0000 2896,0.00000365,-0.00000750,0.00001486,0.00000548,0.00001992,-0.000016 42,-0.00000968,-0.00000423,0.00001468,-0.00021571,0.00001232,0.0001735 1,-0.00000152,0.00007969,-0.00006729,0.00001422,-0.00002358,0.00003537 ,0.00016287,0.00001292,-0.00024604,-0.00003583,0.00003206,0.00008876,- 0.00001273,-0.00002475,0.00003331,0.00001735,0.00001194,0.00000762,0.0 0000784,0.00000902,-0.00000367,-0.00000842,-0.00001039,-0.00000459,-0. 00001244,-0.00002052,0.00001879,-0.00000361,-0.00000549,0.00000243,-0. 00000568,-0.00002684,0.00001100,-0.00000686,-0.00001579,0.00000715,-0. 00005986,-0.00001356,-0.00004925,0.00000687,0.00000186,0.00000442,0.01 298128,0.16704097,-0.00318269,-0.00296529,0.00761508,0.01141740,0.0211 6139,-0.02339866,0.04364551,-0.01257900,-0.05432918,0.00468381,-0.0069 1642,0.01194143,0.00045482,0.00469633,0.00087222,-0.00013651,0.0000501 4,0.00030091,-0.00006103,-0.00119215,0.00021793,0.00024584,-0.00041065 ,0.00017657,0.00029908,0.00034871,-0.00016494,0.00023411,-0.00011743,0 .00003548,0.00018133,0.00022291,-0.00000003,-0.00010699,0.00022263,-0. 00082645,-0.00011820,0.00057654,-0.00386184,0.00008777,-0.00026138,-0. 00007684,0.00004834,-0.00004307,0.00001836,0.00022292,-0.00032694,-0.0 0022556,0.00004993,-0.00015403,0.00009584,-0.00024707,-0.00002890,0.00 031500,-0.00000982,0.00002830,-0.00009160,0.00003018,-0.00001684,-0.00 005687,-0.00004292,0.00003320,-0.00006044,0.00006067,0.00000127,0.0000 0976,-0.00003566,0.00000986,-0.00004199,0.00004046,0.00000809,-0.00000 767,0.00000321,-0.00000820,0.00000786,0.00001700,-0.00000200,-0.000020 77,0.00005570,0.00001965,-0.00002785,-0.00000586,-0.00000216,-0.000032 55,0.00000097,0.00000114,0.00001072,-0.00000346,-0.00001446,0.00000290 ,0.00111937,-0.00002026,0.00023789,-0.00033857,0.00026761,-0.00008595, -0.00001391,-0.00001482,-0.00003482,-0.00026319,-0.00030562,0.00025247 ,0.,-0.00001613,-0.00004221,0.00011031,-0.00024426,-0.00014007,0.00063 537,-0.00185963,-0.00003064,0.00023340,0.00014281,0.00015608,-0.000606 94,-0.00005212,-0.00039176,-0.00167610,-0.00096625,-0.00231900,-0.0000 4834,0.00013595,-0.00006192,0.00004106,0.00005444,-0.00000097,-0.00058 836,-0.00005249,-0.00003431,-0.00001064,0.00000983,0.00003302,-0.00003 131,0.00005260,0.00009664,0.00000212,0.00000875,-0.00001002,-0.0000687 9,0.00000979,-0.00000289,0.00003145,-0.00001146,0.00002088,-0.00005401 ,-0.00052641,-0.00019851,-0.00005975,-0.00003101,0.00004837,-0.0002454 0,0.00030312,-0.00012221,-0.00002403,-0.00002530,0.00000794,0.00015059 ,0.00057408,0.00002178,-0.00000378,-0.00002655,0.00002202,0.00037528,0 .00000425,0.00028484,-0.00004808,-0.00005806,-0.00011432,-0.00001760,0 .00000699,0.00000720,0.00005221,0.00000977,0.00006398,0.00000393,-0.00 002564,0.00004616,-0.00007645,-0.00006533,-0.00002795,-0.00001519,0.00 001024,-0.00002850,0.00000203,-0.00000976,0.00001936,0.00000077,0.0000 0335,0.00001582,-0.00001363,-0.00003794,-0.00019162,-0.00001008,-0.000 04330,0.00001107,0.00000922,-0.00002108,0.00005145,0.00012912,-0.00032 964,0.00013198,0.00002918,0.00001577,0.00013524,0.00000649,0.00001577, -0.00001975,0.00001112,0.00000539,0.00001424,0.00001825,0.00001490,0.0 0001054,0.00000041,0.00000061,-0.00000116,0.00000361,-0.00000576,0.000 01349,0.00000079,-0.00000108,0.00000329,-0.00000203,-0.00001895,0.0000 2206,-0.00000318,-0.00000505,0.00000270,-0.00004280,0.00000477,-0.0000 4039,0.00000299,-0.00001927,0.00002217,-0.05653577,0.00080113,0.063749 49\\0.00004190,0.00001581,-0.00000457,-0.00000416,0.00002048,0.0000095 6,-0.00002346,0.00001496,0.00002123,0.00000996,0.00000989,-0.00000133, -0.00000656,-0.00001046,0.00000181,0.00000303,-0.00001052,0.00000093,- 0.00001026,0.00000357,-0.00000570,0.00001484,-0.00000697,0.00001412,0. 00001906,-0.00001064,0.00000484,-0.00001516,-0.00000851,0.00000692,0.0 0000747,0.00001254,-0.00000272,-0.00000461,0.00001373,-0.00001230,-0.0 0002097,-0.00000592,-0.00000651,0.00000675,-0.00000088,0.00000613,0.00 000321,0.00000772,-0.00000297,-0.00000580,-0.00000717,-0.00000402,-0.0 0000133,0.00000688,0.00000197,-0.00000216,0.00000540,0.00000111,0.0000 1389,-0.00000695,0.00000577,-0.00000002,-0.00000085,0.00000186,-0.0000 0412,-0.00000565,-0.00000154,-0.00000882,0.00000329,-0.00000017,-0.000 00211,0.00000384,-0.00000069,0.00000171,-0.00000184,-0.00000060,0.0000 0104,0.00000213,-0.00000062,0.00000101,-0.00000310,-0.00000162,-0.0000 0519,0.00000772,-0.00000193,-0.00000219,-0.00000129,0.00000245,0.00000 319,-0.00000106,-0.00000104,0.00000071,-0.00000502,-0.00000357,-0.0000 1218,0.00001301,-0.00001517,-0.00001079,-0.00000013,-0.00000127,0.0000 0788,0.00000484,-0.00000181,-0.00001674,-0.00000101,0.00000467,0.00000 817,-0.00000012,-0.00000164,0.00000351,0.00000180,0.00000316,-0.000006 04,0.00000860,0.00001460,-0.00000131,-0.00000110,0.,0.00000354,-0.0000 0321,-0.00000295,0.00000184,-0.00000249,-0.00000192,-0.00000283,-0.000 01209,0.00000481,-0.00000074,0.00000022,0.00000007,0.00000113,0.000003 84,0.00000012,0.00000458,0.00000557,-0.00000195,0.00000202,-0.00000300 ,-0.00000561,-0.00000048,-0.00000139,-0.00000117,-0.00000505,0.0000014 0,0.00000346,0.00000070,0.00000141,0.00000149,0.00001064,-0.00000257,- 0.00001472,-0.00000658,0.00000153,0.00001169,0.00000557,0.00001318,0.0 0001003,0.00000682,-0.00000269,-0.00000450,-0.00001556,-0.00001163,0.0 0000900,0.00000473,-0.00000195,-0.00000917,-0.00000164,-0.00000394,-0. 00000397,-0.00000706,-0.00000226,-0.00000055,0.,0.00000065,-0.00000030 ,0.00000174,0.00000060,-0.00000115,0.00000332,0.00000087,0.00000006,-0 .00000019,-0.00000294,-0.00000118,-0.00000140,-0.00000159,-0.00000025, 0.00000133,0.00000314,0.00000256,0.00000196,-0.00000065,-0.00000233,-0 .00000398,0.00000036,-0.00000690,0.00000292,0.00000320,0.00000033,0.00 000279,-0.00000022,0.00000231,-0.00000089,-0.00000570,0.00000932,0.000 00477,-0.00000820,0.00001559,-0.00000458,0.00000086,-0.00000397,0.0000 0009,-0.00000111,0.00000359,-0.00000275,0.00000089,-0.00000562,0.00000 377,0.00000164,0.00000489,-0.00000172,-0.00000281,0.00000356,0.0000038 0,0.00000439,-0.00000049,-0.00000175,-0.00000413,0.00000281,-0.0000003 7,0.00000244,-0.00000477,0.00000082,0.00000505,-0.00000061,-0.00000298 ,-0.00000156,-0.00000516,0.00000838,-0.00004212,-0.00003581\\\@ The archive entry for this job was punched. THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Writing WrtUnf raw file "Rawbinaryarray.baf" Gaussian matrix elements Version 2 NLab=11 Len12L=4 Len4L=4 Write SHELL TO ATOM MAP from file 0 offset 0 length 696 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 696 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 696 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 1166 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 1166 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 1166 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 2088 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 79 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 166 to matrix element file. Write BOND TYPES from file 0 offset 0 length 166 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 79 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 79 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 79 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 79 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 79 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 316 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 79 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 79 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 79 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 79 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 79 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 79 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 79 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 79 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 237 to matrix element file. Write NUCLEAR FORCE CONSTANTS from file 10585 offset 0 length 28203 to matrix element file. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write ELECTRIC DIPOLE POLARIZABILITY from file 0 offset 0 length 6 to matrix element file. Write ELECTRIC DIPOLE DERIVATIVES from file 0 offset 0 length 711 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 237 to matrix element file. Write TRAJ SCALARS from file 0 offset 0 length 16 to matrix element file. Write TRAJ NSTEP from file 0 offset 0 length 1 to matrix element file. Write TRAJ RESULTS from file 0 offset 0 length 476 to matrix element file. Write RED INT COORD DIMS from file 0 offset 0 length 4 to matrix element file. Write RED INT COORD ATOMS from file 0 offset 0 length 1828 to matrix element file. Write RED INT COORD VALS from file 0 offset 0 length 457 to matrix element file. Write RED INT COORD IFLAGS from file 0 offset 0 length 457 to matrix element file. Write RED INT COORD RFLAGS from file 0 offset 0 length 457 to matrix element file. Write RED INT COORD CONSTRAINT from file 0 offset 0 length 914 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 1756875 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 1756875 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 1756875 length 1756875 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 1756875 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 3511876 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 5270625 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 1874 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 3511876 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 1756875 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 1756875 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 1756875 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 1756875 to matrix element file. Write TRANS MO COEFFICIENTS from file 10548 offset 0 length 3511876 to matrix element file. No 2e integrals to process. Job cpu time: 16 days 18 hours 58 minutes 35.5 seconds. Elapsed time: 0 days 3 hours 11 minutes 13.0 seconds. File lengths (MBytes): RWF= 19136 Int= 0 D2E= 0 Chk= 304 Scr= 16 Normal termination of Gaussian 16 at Mon Feb 23 09:11:58 2026.