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/1775627.pbs-7/Gau-1248020.inp" -scrdir="/rds/general/user/rzepa/ephemeral/1775627.pbs-7/" Entering Link 1 = /rds/easybuild/noarch/apps/software/Gaussian/16.C.01-AVX2/g16/l1.exe PID= 1248022. 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 6.5277 2.9261 4.9789 S 4.7052 2.0331 5.1847 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 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2039 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(2,3) 2.0399 estimate D2E/DX2 ! ! R6 R(3,4) 2.0409 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) 93.6877 estimate D2E/DX2 ! ! A2 A(2,1,13) 161.1731 estimate D2E/DX2 ! ! A3 A(2,1,31) 88.872 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(1,2,3) 107.6056 estimate D2E/DX2 ! ! A7 A(2,3,4) 100.6791 estimate D2E/DX2 ! ! A8 A(3,4,5) 98.861 estimate D2E/DX2 ! ! A9 A(1,5,4) 111.1872 estimate D2E/DX2 ! ! A10 A(12,6,13) 124.1286 estimate D2E/DX2 ! ! A11 A(12,6,14) 126.0183 estimate D2E/DX2 ! ! A12 A(13,6,14) 108.8702 estimate D2E/DX2 ! ! A13 A(13,7,16) 109.6258 estimate D2E/DX2 ! ! A14 A(13,7,18) 128.4271 estimate D2E/DX2 ! ! A15 A(16,7,18) 121.7436 estimate D2E/DX2 ! ! A16 A(12,8,31) 123.2617 estimate D2E/DX2 ! ! A17 A(12,8,32) 127.0564 estimate D2E/DX2 ! ! A18 A(31,8,32) 109.6481 estimate D2E/DX2 ! ! A19 A(31,9,34) 108.8862 estimate D2E/DX2 ! ! A20 A(31,9,36) 129.0874 estimate D2E/DX2 ! ! A21 A(34,9,36) 121.9956 estimate D2E/DX2 ! ! A22 A(12,10,49) 129.1281 estimate D2E/DX2 ! ! A23 A(12,10,51) 124.6278 estimate D2E/DX2 ! ! A24 A(49,10,51) 106.2385 estimate D2E/DX2 ! ! A25 A(49,11,53) 108.0911 estimate D2E/DX2 ! ! A26 A(49,11,55) 127.5549 estimate D2E/DX2 ! ! A27 A(53,11,55) 124.349 estimate D2E/DX2 ! ! A28 A(6,12,8) 107.125 estimate D2E/DX2 ! ! A29 A(6,12,10) 109.8084 estimate D2E/DX2 ! ! A30 A(6,12,68) 110.6857 estimate D2E/DX2 ! ! A31 A(8,12,10) 106.7462 estimate D2E/DX2 ! ! A32 A(8,12,68) 111.0718 estimate D2E/DX2 ! ! A33 A(10,12,68) 111.2465 estimate D2E/DX2 ! ! A34 A(1,13,6) 114.1441 estimate D2E/DX2 ! ! A35 A(1,13,7) 138.8284 estimate D2E/DX2 ! ! A36 A(6,13,7) 105.7874 estimate D2E/DX2 ! ! A37 A(6,14,15) 126.0188 estimate D2E/DX2 ! ! A38 A(6,14,16) 107.8309 estimate D2E/DX2 ! ! A39 A(15,14,16) 126.1503 estimate D2E/DX2 ! ! A40 A(7,16,14) 107.7151 estimate D2E/DX2 ! ! A41 A(7,16,17) 126.1756 estimate D2E/DX2 ! ! A42 A(14,16,17) 126.1093 estimate D2E/DX2 ! ! A43 A(7,18,19) 110.3587 estimate D2E/DX2 ! ! A44 A(7,18,23) 109.4656 estimate D2E/DX2 ! ! A45 A(7,18,27) 107.2102 estimate D2E/DX2 ! ! A46 A(19,18,23) 110.8757 estimate D2E/DX2 ! ! A47 A(19,18,27) 108.6922 estimate D2E/DX2 ! ! A48 A(23,18,27) 110.1657 estimate D2E/DX2 ! ! A49 A(18,19,20) 109.4784 estimate D2E/DX2 ! ! A50 A(18,19,21) 109.538 estimate D2E/DX2 ! ! A51 A(18,19,22) 109.4443 estimate D2E/DX2 ! ! A52 A(20,19,21) 109.4949 estimate D2E/DX2 ! ! A53 A(20,19,22) 109.4284 estimate D2E/DX2 ! ! A54 A(21,19,22) 109.4432 estimate D2E/DX2 ! ! A55 A(18,23,24) 109.4618 estimate D2E/DX2 ! ! A56 A(18,23,25) 109.4401 estimate D2E/DX2 ! ! A57 A(18,23,26) 109.5284 estimate D2E/DX2 ! ! A58 A(24,23,25) 109.4223 estimate D2E/DX2 ! ! A59 A(24,23,26) 109.518 estimate D2E/DX2 ! ! A60 A(25,23,26) 109.4566 estimate D2E/DX2 ! ! A61 A(18,27,28) 109.4618 estimate D2E/DX2 ! ! A62 A(18,27,29) 109.4828 estimate D2E/DX2 ! ! A63 A(18,27,30) 109.4852 estimate D2E/DX2 ! ! A64 A(28,27,29) 109.4829 estimate D2E/DX2 ! ! A65 A(28,27,30) 109.4527 estimate D2E/DX2 ! ! A66 A(29,27,30) 109.4618 estimate D2E/DX2 ! ! A67 A(1,31,8) 117.2583 estimate D2E/DX2 ! ! A68 A(1,31,9) 136.3762 estimate D2E/DX2 ! ! A69 A(8,31,9) 106.1518 estimate D2E/DX2 ! ! A70 A(8,32,33) 126.4 estimate D2E/DX2 ! ! A71 A(8,32,34) 107.2953 estimate D2E/DX2 ! ! A72 A(33,32,34) 126.3047 estimate D2E/DX2 ! ! A73 A(9,34,32) 107.9341 estimate D2E/DX2 ! ! A74 A(9,34,35) 126.0167 estimate D2E/DX2 ! ! A75 A(32,34,35) 126.0491 estimate D2E/DX2 ! ! A76 A(9,36,37) 110.8266 estimate D2E/DX2 ! ! A77 A(9,36,41) 108.2702 estimate D2E/DX2 ! ! A78 A(9,36,45) 108.48 estimate D2E/DX2 ! ! A79 A(37,36,41) 109.806 estimate D2E/DX2 ! ! A80 A(37,36,45) 109.207 estimate D2E/DX2 ! ! A81 A(41,36,45) 110.2348 estimate D2E/DX2 ! ! A82 A(36,37,38) 109.445 estimate D2E/DX2 ! ! A83 A(36,37,39) 109.4594 estimate D2E/DX2 ! ! A84 A(36,37,40) 109.5468 estimate D2E/DX2 ! ! A85 A(38,37,39) 109.4062 estimate D2E/DX2 ! ! A86 A(38,37,40) 109.4979 estimate D2E/DX2 ! ! A87 A(39,37,40) 109.4719 estimate D2E/DX2 ! ! A88 A(36,41,42) 109.4267 estimate D2E/DX2 ! ! A89 A(36,41,43) 109.4519 estimate D2E/DX2 ! ! A90 A(36,41,44) 109.4276 estimate D2E/DX2 ! ! A91 A(42,41,43) 109.5258 estimate D2E/DX2 ! ! A92 A(42,41,44) 109.5196 estimate D2E/DX2 ! ! A93 A(43,41,44) 109.4758 estimate D2E/DX2 ! ! A94 A(36,45,46) 109.3945 estimate D2E/DX2 ! ! A95 A(36,45,47) 109.5002 estimate D2E/DX2 ! ! A96 A(36,45,48) 109.4936 estimate D2E/DX2 ! ! A97 A(46,45,47) 109.4546 estimate D2E/DX2 ! ! A98 A(46,45,48) 109.4483 estimate D2E/DX2 ! ! A99 A(47,45,48) 109.536 estimate D2E/DX2 ! ! A100 A(10,49,11) 110.2578 estimate D2E/DX2 ! ! A101 A(10,49,50) 124.8088 estimate D2E/DX2 ! ! A102 A(11,49,50) 124.9333 estimate D2E/DX2 ! ! A103 A(10,51,52) 125.362 estimate D2E/DX2 ! ! A104 A(10,51,53) 109.2174 estimate D2E/DX2 ! ! A105 A(52,51,53) 125.4206 estimate D2E/DX2 ! ! A106 A(11,53,51) 106.1838 estimate D2E/DX2 ! ! A107 A(11,53,54) 126.9439 estimate D2E/DX2 ! ! A108 A(51,53,54) 126.8722 estimate D2E/DX2 ! ! A109 A(11,55,56) 108.9858 estimate D2E/DX2 ! ! A110 A(11,55,60) 107.8449 estimate D2E/DX2 ! ! A111 A(11,55,64) 107.2674 estimate D2E/DX2 ! ! A112 A(56,55,60) 110.032 estimate D2E/DX2 ! ! A113 A(56,55,64) 111.2412 estimate D2E/DX2 ! ! A114 A(60,55,64) 111.3434 estimate D2E/DX2 ! ! A115 A(55,56,57) 109.4409 estimate D2E/DX2 ! ! A116 A(55,56,58) 109.4727 estimate D2E/DX2 ! ! A117 A(55,56,59) 109.3973 estimate D2E/DX2 ! ! A118 A(57,56,58) 109.5444 estimate D2E/DX2 ! ! A119 A(57,56,59) 109.4829 estimate D2E/DX2 ! ! A120 A(58,56,59) 109.4891 estimate D2E/DX2 ! ! A121 A(55,60,61) 109.4936 estimate D2E/DX2 ! ! A122 A(55,60,62) 109.454 estimate D2E/DX2 ! ! A123 A(55,60,63) 109.4551 estimate D2E/DX2 ! ! A124 A(61,60,62) 109.4932 estimate D2E/DX2 ! ! A125 A(61,60,63) 109.4963 estimate D2E/DX2 ! ! A126 A(62,60,63) 109.435 estimate D2E/DX2 ! ! A127 A(55,64,65) 109.4106 estimate D2E/DX2 ! ! A128 A(55,64,66) 109.49 estimate D2E/DX2 ! ! A129 A(55,64,67) 109.465 estimate D2E/DX2 ! ! A130 A(65,64,66) 109.4996 estimate D2E/DX2 ! ! A131 A(65,64,67) 109.4321 estimate D2E/DX2 ! ! A132 A(66,64,67) 109.5298 estimate D2E/DX2 ! ! A133 A(12,68,69) 119.3623 estimate D2E/DX2 ! ! A134 A(12,68,77) 124.4269 estimate D2E/DX2 ! ! A135 A(69,68,77) 116.1654 estimate D2E/DX2 ! ! A136 A(68,69,70) 119.0958 estimate D2E/DX2 ! ! A137 A(68,69,71) 121.7806 estimate D2E/DX2 ! ! A138 A(70,69,71) 119.1236 estimate D2E/DX2 ! ! A139 A(69,71,72) 119.487 estimate D2E/DX2 ! ! A140 A(69,71,73) 120.9003 estimate D2E/DX2 ! ! A141 A(72,71,73) 119.6127 estimate D2E/DX2 ! ! A142 A(71,73,74) 120.29 estimate D2E/DX2 ! ! A143 A(71,73,75) 119.3425 estimate D2E/DX2 ! ! A144 A(74,73,75) 120.3674 estimate D2E/DX2 ! ! A145 A(73,75,76) 120.0289 estimate D2E/DX2 ! ! A146 A(73,75,77) 119.9447 estimate D2E/DX2 ! ! A147 A(76,75,77) 120.0263 estimate D2E/DX2 ! ! A148 A(68,77,75) 121.8278 estimate D2E/DX2 ! ! A149 A(68,77,78) 119.1081 estimate D2E/DX2 ! ! A150 A(75,77,78) 119.0639 estimate D2E/DX2 ! ! A151 L(5,1,31,2,-1) 182.5597 estimate D2E/DX2 ! ! A152 L(5,1,31,2,-2) 176.7438 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -22.8139 estimate D2E/DX2 ! ! D2 D(13,1,2,3) -119.7249 estimate D2E/DX2 ! ! D3 D(31,1,2,3) 160.4423 estimate D2E/DX2 ! ! D4 D(2,1,5,4) -10.1178 estimate D2E/DX2 ! ! D5 D(13,1,5,4) 151.1924 estimate D2E/DX2 ! ! D6 D(2,1,13,6) -19.1276 estimate D2E/DX2 ! ! D7 D(2,1,13,7) 145.7651 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) 107.9101 estimate D2E/DX2 ! ! D13 D(2,1,31,9) -65.895 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(1,2,3,4) 48.3729 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -51.3223 estimate D2E/DX2 ! ! D18 D(3,4,5,1) 38.5602 estimate D2E/DX2 ! ! D19 D(13,6,12,8) -30.9034 estimate D2E/DX2 ! ! D20 D(13,6,12,10) 84.6556 estimate D2E/DX2 ! ! D21 D(13,6,12,68) -152.134 estimate D2E/DX2 ! ! D22 D(14,6,12,8) 136.4734 estimate D2E/DX2 ! ! D23 D(14,6,12,10) -107.9675 estimate D2E/DX2 ! ! D24 D(14,6,12,68) 15.2429 estimate D2E/DX2 ! ! D25 D(12,6,13,1) -24.9792 estimate D2E/DX2 ! ! D26 D(12,6,13,7) 165.2916 estimate D2E/DX2 ! ! D27 D(14,6,13,1) 165.7868 estimate D2E/DX2 ! ! D28 D(14,6,13,7) -3.9424 estimate D2E/DX2 ! ! D29 D(12,6,14,15) 13.3487 estimate D2E/DX2 ! ! D30 D(12,6,14,16) -166.647 estimate D2E/DX2 ! ! D31 D(13,6,14,15) -177.6727 estimate D2E/DX2 ! ! D32 D(13,6,14,16) 2.3316 estimate D2E/DX2 ! ! D33 D(16,7,13,1) -161.5617 estimate D2E/DX2 ! ! D34 D(16,7,13,6) 4.1293 estimate D2E/DX2 ! ! D35 D(18,7,13,1) 23.6207 estimate D2E/DX2 ! ! D36 D(18,7,13,6) -170.6883 estimate D2E/DX2 ! ! D37 D(13,7,16,14) -2.7803 estimate D2E/DX2 ! ! D38 D(13,7,16,17) 177.299 estimate D2E/DX2 ! ! D39 D(18,7,16,14) 172.4467 estimate D2E/DX2 ! ! D40 D(18,7,16,17) -7.474 estimate D2E/DX2 ! ! D41 D(13,7,18,19) 13.3821 estimate D2E/DX2 ! ! D42 D(13,7,18,23) -108.913 estimate D2E/DX2 ! ! D43 D(13,7,18,27) 131.5983 estimate D2E/DX2 ! ! D44 D(16,7,18,19) -160.8762 estimate D2E/DX2 ! ! D45 D(16,7,18,23) 76.8287 estimate D2E/DX2 ! ! D46 D(16,7,18,27) -42.66 estimate D2E/DX2 ! ! D47 D(31,8,12,6) 40.1148 estimate D2E/DX2 ! ! D48 D(31,8,12,10) -77.4668 estimate D2E/DX2 ! ! D49 D(31,8,12,68) 161.1014 estimate D2E/DX2 ! ! D50 D(32,8,12,6) -137.5486 estimate D2E/DX2 ! ! D51 D(32,8,12,10) 104.8697 estimate D2E/DX2 ! ! D52 D(32,8,12,68) -16.5621 estimate D2E/DX2 ! ! D53 D(12,8,31,1) 9.2264 estimate D2E/DX2 ! ! D54 D(12,8,31,9) -175.219 estimate D2E/DX2 ! ! D55 D(32,8,31,1) -172.7534 estimate D2E/DX2 ! ! D56 D(32,8,31,9) 2.8012 estimate D2E/DX2 ! ! D57 D(12,8,32,33) -3.8228 estimate D2E/DX2 ! ! D58 D(12,8,32,34) 176.2707 estimate D2E/DX2 ! ! D59 D(31,8,32,33) 178.2516 estimate D2E/DX2 ! ! D60 D(31,8,32,34) -1.6549 estimate D2E/DX2 ! ! D61 D(34,9,31,1) 171.3763 estimate D2E/DX2 ! ! D62 D(34,9,31,8) -2.8921 estimate D2E/DX2 ! ! D63 D(36,9,31,1) -6.6027 estimate D2E/DX2 ! ! D64 D(36,9,31,8) 179.1289 estimate D2E/DX2 ! ! D65 D(31,9,34,32) 1.9333 estimate D2E/DX2 ! ! D66 D(31,9,34,35) -178.0342 estimate D2E/DX2 ! ! D67 D(36,9,34,32) -179.9163 estimate D2E/DX2 ! ! D68 D(36,9,34,35) 0.1162 estimate D2E/DX2 ! ! D69 D(31,9,36,37) -20.9923 estimate D2E/DX2 ! ! D70 D(31,9,36,41) 99.4954 estimate D2E/DX2 ! ! D71 D(31,9,36,45) -140.8765 estimate D2E/DX2 ! ! D72 D(34,9,36,37) 161.2625 estimate D2E/DX2 ! ! D73 D(34,9,36,41) -78.2497 estimate D2E/DX2 ! ! D74 D(34,9,36,45) 41.3783 estimate D2E/DX2 ! ! D75 D(49,10,12,6) 8.1212 estimate D2E/DX2 ! ! D76 D(49,10,12,8) 123.9203 estimate D2E/DX2 ! ! D77 D(49,10,12,68) -114.7588 estimate D2E/DX2 ! ! D78 D(51,10,12,6) -172.8568 estimate D2E/DX2 ! ! D79 D(51,10,12,8) -57.0578 estimate D2E/DX2 ! ! D80 D(51,10,12,68) 64.2631 estimate D2E/DX2 ! ! D81 D(12,10,49,11) 178.197 estimate D2E/DX2 ! ! D82 D(12,10,49,50) -1.7679 estimate D2E/DX2 ! ! D83 D(51,10,49,11) -0.9648 estimate D2E/DX2 ! ! D84 D(51,10,49,50) 179.0704 estimate D2E/DX2 ! ! D85 D(12,10,51,52) 1.9444 estimate D2E/DX2 ! ! D86 D(12,10,51,53) -178.111 estimate D2E/DX2 ! ! D87 D(49,10,51,52) -178.8458 estimate D2E/DX2 ! ! D88 D(49,10,51,53) 1.0987 estimate D2E/DX2 ! ! D89 D(53,11,49,10) 0.4845 estimate D2E/DX2 ! ! D90 D(53,11,49,50) -179.5508 estimate D2E/DX2 ! ! D91 D(55,11,49,10) 179.694 estimate D2E/DX2 ! ! D92 D(55,11,49,50) -0.3412 estimate D2E/DX2 ! ! D93 D(49,11,53,51) 0.2133 estimate D2E/DX2 ! ! D94 D(49,11,53,54) -179.7253 estimate D2E/DX2 ! ! D95 D(55,11,53,51) -179.0276 estimate D2E/DX2 ! ! D96 D(55,11,53,54) 1.0337 estimate D2E/DX2 ! ! D97 D(49,11,55,56) 0.6811 estimate D2E/DX2 ! ! D98 D(49,11,55,60) 120.1085 estimate D2E/DX2 ! ! D99 D(49,11,55,64) -119.8606 estimate D2E/DX2 ! ! D100 D(53,11,55,56) 179.771 estimate D2E/DX2 ! ! D101 D(53,11,55,60) -60.8016 estimate D2E/DX2 ! ! D102 D(53,11,55,64) 59.2293 estimate D2E/DX2 ! ! D103 D(6,12,68,69) 65.0051 estimate D2E/DX2 ! ! D104 D(6,12,68,77) -112.4489 estimate D2E/DX2 ! ! D105 D(8,12,68,69) -53.8625 estimate D2E/DX2 ! ! D106 D(8,12,68,77) 128.6834 estimate D2E/DX2 ! ! D107 D(10,12,68,69) -172.6203 estimate D2E/DX2 ! ! D108 D(10,12,68,77) 9.9256 estimate D2E/DX2 ! ! D109 D(6,14,16,7) 0.254 estimate D2E/DX2 ! ! D110 D(6,14,16,17) -179.8252 estimate D2E/DX2 ! ! D111 D(15,14,16,7) -179.7418 estimate D2E/DX2 ! ! D112 D(15,14,16,17) 0.179 estimate D2E/DX2 ! ! D113 D(7,18,19,20) 179.9978 estimate D2E/DX2 ! ! D114 D(7,18,19,21) -59.9278 estimate D2E/DX2 ! ! D115 D(7,18,19,22) 60.0623 estimate D2E/DX2 ! ! D116 D(23,18,19,20) -58.54 estimate D2E/DX2 ! ! D117 D(23,18,19,21) 61.5344 estimate D2E/DX2 ! ! D118 D(23,18,19,22) -178.4755 estimate D2E/DX2 ! ! D119 D(27,18,19,20) 62.6938 estimate D2E/DX2 ! ! D120 D(27,18,19,21) -177.2317 estimate D2E/DX2 ! ! D121 D(27,18,19,22) -57.2417 estimate D2E/DX2 ! ! D122 D(7,18,23,24) -179.978 estimate D2E/DX2 ! ! D123 D(7,18,23,25) -60.0627 estimate D2E/DX2 ! ! D124 D(7,18,23,26) 59.9354 estimate D2E/DX2 ! ! D125 D(19,18,23,24) 58.0365 estimate D2E/DX2 ! ! D126 D(19,18,23,25) 177.9518 estimate D2E/DX2 ! ! D127 D(19,18,23,26) -62.0502 estimate D2E/DX2 ! ! D128 D(27,18,23,24) -62.3254 estimate D2E/DX2 ! ! D129 D(27,18,23,25) 57.59 estimate D2E/DX2 ! ! D130 D(27,18,23,26) 177.588 estimate D2E/DX2 ! ! D131 D(7,18,27,28) 179.9798 estimate D2E/DX2 ! ! D132 D(7,18,27,29) -60.0046 estimate D2E/DX2 ! ! D133 D(7,18,27,30) 59.9996 estimate D2E/DX2 ! ! D134 D(19,18,27,28) -60.727 estimate D2E/DX2 ! ! D135 D(19,18,27,29) 59.2887 estimate D2E/DX2 ! ! D136 D(19,18,27,30) 179.2929 estimate D2E/DX2 ! ! D137 D(23,18,27,28) 60.9413 estimate D2E/DX2 ! ! D138 D(23,18,27,29) -179.043 estimate D2E/DX2 ! ! D139 D(23,18,27,30) -59.0388 estimate D2E/DX2 ! ! D140 D(8,32,34,9) -0.1797 estimate D2E/DX2 ! ! D141 D(8,32,34,35) 179.7878 estimate D2E/DX2 ! ! D142 D(33,32,34,9) 179.9137 estimate D2E/DX2 ! ! D143 D(33,32,34,35) -0.1188 estimate D2E/DX2 ! ! D144 D(9,36,37,38) -179.9474 estimate D2E/DX2 ! ! D145 D(9,36,37,39) -60.0502 estimate D2E/DX2 ! ! D146 D(9,36,37,40) 59.9896 estimate D2E/DX2 ! ! D147 D(41,36,37,38) 60.4817 estimate D2E/DX2 ! ! D148 D(41,36,37,39) -179.6212 estimate D2E/DX2 ! ! D149 D(41,36,37,40) -59.5813 estimate D2E/DX2 ! ! D150 D(45,36,37,38) -60.4988 estimate D2E/DX2 ! ! D151 D(45,36,37,39) 59.3983 estimate D2E/DX2 ! ! D152 D(45,36,37,40) 179.4382 estimate D2E/DX2 ! ! D153 D(9,36,41,42) 179.9994 estimate D2E/DX2 ! ! D154 D(9,36,41,43) -59.9729 estimate D2E/DX2 ! ! D155 D(9,36,41,44) 59.9942 estimate D2E/DX2 ! ! D156 D(37,36,41,42) -58.8791 estimate D2E/DX2 ! ! D157 D(37,36,41,43) 61.1486 estimate D2E/DX2 ! ! D158 D(37,36,41,44) -178.8843 estimate D2E/DX2 ! ! D159 D(45,36,41,42) 61.4802 estimate D2E/DX2 ! ! D160 D(45,36,41,43) -178.4921 estimate D2E/DX2 ! ! D161 D(45,36,41,44) -58.525 estimate D2E/DX2 ! ! D162 D(9,36,45,46) 179.9847 estimate D2E/DX2 ! ! D163 D(9,36,45,47) -60.0649 estimate D2E/DX2 ! ! D164 D(9,36,45,48) 60.046 estimate D2E/DX2 ! ! D165 D(37,36,45,46) 59.0943 estimate D2E/DX2 ! ! D166 D(37,36,45,47) 179.0447 estimate D2E/DX2 ! ! D167 D(37,36,45,48) -60.8444 estimate D2E/DX2 ! ! D168 D(41,36,45,46) -61.6247 estimate D2E/DX2 ! ! D169 D(41,36,45,47) 58.3258 estimate D2E/DX2 ! ! D170 D(41,36,45,48) 178.4367 estimate D2E/DX2 ! ! D171 D(10,51,53,11) -0.8067 estimate D2E/DX2 ! ! D172 D(10,51,53,54) 179.132 estimate D2E/DX2 ! ! D173 D(52,51,53,11) 179.1378 estimate D2E/DX2 ! ! D174 D(52,51,53,54) -0.9234 estimate D2E/DX2 ! ! D175 D(11,55,56,57) -179.9888 estimate D2E/DX2 ! ! D176 D(11,55,56,58) -59.9169 estimate D2E/DX2 ! ! D177 D(11,55,56,59) 60.0607 estimate D2E/DX2 ! ! D178 D(60,55,56,57) 61.9522 estimate D2E/DX2 ! ! D179 D(60,55,56,58) -177.9758 estimate D2E/DX2 ! ! D180 D(60,55,56,59) -57.9983 estimate D2E/DX2 ! ! D181 D(64,55,56,57) -61.9206 estimate D2E/DX2 ! ! D182 D(64,55,56,58) 58.1513 estimate D2E/DX2 ! ! D183 D(64,55,56,59) 178.1289 estimate D2E/DX2 ! ! D184 D(11,55,60,61) 179.9723 estimate D2E/DX2 ! ! D185 D(11,55,60,62) -59.9976 estimate D2E/DX2 ! ! D186 D(11,55,60,63) 59.9377 estimate D2E/DX2 ! ! D187 D(56,55,60,61) -61.2664 estimate D2E/DX2 ! ! D188 D(56,55,60,62) 58.7637 estimate D2E/DX2 ! ! D189 D(56,55,60,63) 178.699 estimate D2E/DX2 ! ! D190 D(64,55,60,61) 62.547 estimate D2E/DX2 ! ! D191 D(64,55,60,62) -177.4229 estimate D2E/DX2 ! ! D192 D(64,55,60,63) -57.4876 estimate D2E/DX2 ! ! D193 D(11,55,64,65) 179.9591 estimate D2E/DX2 ! ! D194 D(11,55,64,66) -60.0317 estimate D2E/DX2 ! ! D195 D(11,55,64,67) 60.0478 estimate D2E/DX2 ! ! D196 D(56,55,64,65) 60.8585 estimate D2E/DX2 ! ! D197 D(56,55,64,66) -179.1324 estimate D2E/DX2 ! ! D198 D(56,55,64,67) -59.0528 estimate D2E/DX2 ! ! D199 D(60,55,64,65) -62.2661 estimate D2E/DX2 ! ! D200 D(60,55,64,66) 57.743 estimate D2E/DX2 ! ! D201 D(60,55,64,67) 177.8226 estimate D2E/DX2 ! ! D202 D(12,68,69,70) 0.4057 estimate D2E/DX2 ! ! D203 D(12,68,69,71) -179.6746 estimate D2E/DX2 ! ! D204 D(77,68,69,70) 178.066 estimate D2E/DX2 ! ! D205 D(77,68,69,71) -2.0143 estimate D2E/DX2 ! ! D206 D(12,68,77,75) 179.5955 estimate D2E/DX2 ! ! D207 D(12,68,77,78) -0.2698 estimate D2E/DX2 ! ! D208 D(69,68,77,75) 2.0677 estimate D2E/DX2 ! ! D209 D(69,68,77,78) -177.7976 estimate D2E/DX2 ! ! D210 D(68,69,71,72) -179.4588 estimate D2E/DX2 ! ! D211 D(68,69,71,73) 0.5637 estimate D2E/DX2 ! ! D212 D(70,69,71,72) 0.4609 estimate D2E/DX2 ! ! D213 D(70,69,71,73) -179.5166 estimate D2E/DX2 ! ! D214 D(69,71,73,74) -179.0154 estimate D2E/DX2 ! ! D215 D(69,71,73,75) 0.9105 estimate D2E/DX2 ! ! D216 D(72,71,73,74) 1.0071 estimate D2E/DX2 ! ! D217 D(72,71,73,75) -179.0669 estimate D2E/DX2 ! ! D218 D(71,73,75,76) 179.2574 estimate D2E/DX2 ! ! D219 D(71,73,75,77) -0.8502 estimate D2E/DX2 ! ! D220 D(74,73,75,76) -0.8168 estimate D2E/DX2 ! ! D221 D(74,73,75,77) 179.0757 estimate D2E/DX2 ! ! D222 D(73,75,77,68) -0.7046 estimate D2E/DX2 ! ! D223 D(73,75,77,78) 179.1608 estimate D2E/DX2 ! ! D224 D(76,75,77,68) 179.1879 estimate D2E/DX2 ! ! D225 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= 468 maximum allowed number of steps= 468. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS4 Framework group C1[X(C27H39BN6NiS4)] Deg. of freedom 228 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 -0.955767 -0.810983 0.017920 2 16 0 -2.118795 -0.011286 -1.674714 3 16 0 -4.057189 0.163436 -1.063642 4 16 0 -3.806268 1.121288 0.720937 5 16 0 -2.424529 -0.110685 1.544852 6 7 0 1.417936 -0.125650 1.240023 7 7 0 0.448589 -1.481693 2.647926 8 7 0 1.545199 -0.637778 -1.200989 9 7 0 0.494180 -2.239697 -2.227600 10 7 0 1.081051 1.721183 -0.472756 11 7 0 -0.228475 3.467737 -0.393797 12 5 0 1.894111 0.431832 -0.114219 13 6 0 0.339109 -0.959407 1.392794 14 6 0 2.123675 -0.080372 2.435771 15 1 0 2.894584 0.446389 2.609696 16 6 0 1.524774 -0.909349 3.296071 17 1 0 1.792550 -1.075361 4.191676 18 6 0 -0.347584 -2.589100 3.268575 19 6 0 -1.134206 -3.333731 2.205595 20 1 0 -1.649446 -4.054142 2.624997 21 1 0 -1.745197 -2.713879 1.755721 22 1 0 -0.514570 -3.715700 1.548600 23 6 0 -1.277637 -2.013277 4.328291 24 1 0 -1.798010 -2.737550 4.734370 25 1 0 -0.746353 -1.565730 5.020447 26 1 0 -1.885228 -1.366224 3.914027 27 6 0 0.649178 -3.558883 3.911287 28 1 0 0.161408 -4.299131 4.329144 29 1 0 1.251851 -3.911414 3.223734 30 1 0 1.171891 -3.086519 4.592692 31 6 0 0.388233 -1.342676 -1.205295 32 6 0 2.344208 -1.048285 -2.254026 33 1 0 3.195644 -0.696056 -2.486526 34 6 0 1.695774 -2.030645 -2.884958 35 1 0 2.003733 -2.502846 -3.650164 36 6 0 -0.482608 -3.278231 -2.674700 37 6 0 -1.465409 -3.617246 -1.555299 38 1 0 -2.095131 -4.299625 -1.869479 39 1 0 -0.972275 -3.960983 -0.780649 40 1 0 -1.958613 -2.811388 -1.297018 41 6 0 -1.245640 -2.730301 -3.888394 42 1 0 -1.891831 -3.398916 -4.195905 43 1 0 -1.718515 -1.910657 -3.633733 44 1 0 -0.612022 -2.531470 -4.609208 45 6 0 0.289267 -4.532438 -3.060365 46 1 0 -0.339943 -5.223977 -3.356140 47 1 0 0.910184 -4.323289 -3.788575 48 1 0 0.791557 -4.858525 -2.285061 49 6 0 0.218508 2.403390 0.273550 50 1 0 -0.041149 2.166170 1.155842 51 6 0 1.158624 2.386597 -1.678075 52 1 0 1.688865 2.120156 -2.420195 53 6 0 0.363302 3.472441 -1.636897 54 1 0 0.237068 4.113337 -2.327188 55 6 0 -1.211626 4.490613 0.075974 56 6 0 -1.641376 4.149204 1.485986 57 1 0 -2.286479 4.815844 1.800652 58 1 0 -2.056249 3.261915 1.495100 59 1 0 -0.857325 4.149711 2.074453 60 6 0 -0.515104 5.855782 0.055413 61 1 0 -1.139935 6.546150 0.359517 62 1 0 0.263408 5.834079 0.650647 63 1 0 -0.222012 6.059057 -0.857648 64 6 0 -2.393887 4.456595 -0.885085 65 1 0 -3.060972 5.118029 -0.604545 66 1 0 -2.085307 4.667225 -1.790209 67 1 0 -2.796652 3.563193 -0.875863 68 6 0 3.470164 0.728624 -0.082210 69 6 0 4.370602 -0.341524 0.067879 70 1 0 4.029831 -1.224814 0.142131 71 6 0 5.731723 -0.143183 0.108372 72 1 0 6.310457 -0.890362 0.203073 73 6 0 6.255016 1.099215 0.015733 74 1 0 7.196558 1.224912 0.030641 75 6 0 5.404725 2.187164 -0.102713 76 1 0 5.761780 3.065873 -0.157901 77 6 0 4.028986 1.991514 -0.142962 78 1 0 3.457130 2.747163 -0.212266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0872734 0.0817790 0.0673312 Standard basis: def2TZVPP (5D, 7F) There are 2081 symmetry adapted cartesian basis functions of A symmetry. There are 1832 symmetry adapted basis functions of A symmetry. 1832 basis functions, 2803 primitive gaussians, 2081 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6888.7091176788 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 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= 78. 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= 232903 NPrTT= 650294 LenC2= 181274 LenP2D= 348156. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 110 by ecpmxn. NBasis= 1832 RedAO= T EigKep= 4.31D-06 NBF= 1832 NBsUse= 1832 1.00D-06 EigRej= -1.00D+00 NBFU= 1832 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= 73062675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1243. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1257 315. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1243. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3898 1741. EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.02144 SCF Done: E(RMN15L) = -4505.63033333 A.U. after 16 cycles NFock= 16 Conv=0.58D-08 -V/T= 2.0016 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -299.32276 -88.60112 -88.60033 -88.55788 -88.55530 Alpha occ. eigenvalues -- -35.52233 -31.10806 -31.10774 -31.07882 -14.34523 Alpha occ. eigenvalues -- -14.31605 -14.31557 -14.31543 -14.28857 -14.28706 Alpha occ. eigenvalues -- -10.21765 -10.20505 -10.19306 -10.19123 -10.19095 Alpha occ. eigenvalues -- -10.19048 -10.17050 -10.16776 -10.14741 -10.14671 Alpha occ. eigenvalues -- -10.14642 -10.14594 -10.11596 -10.11510 -10.11442 Alpha occ. eigenvalues -- -10.11256 -10.11222 -10.11042 -10.09750 -10.09439 Alpha occ. eigenvalues -- -10.09300 -10.08930 -10.08885 -10.08284 -10.08270 Alpha occ. eigenvalues -- -10.08246 -10.08057 -7.93447 -7.93417 -7.89347 Alpha occ. eigenvalues -- -7.89131 -6.74863 -5.87586 -5.87540 -5.87080 Alpha occ. eigenvalues -- -5.87054 -5.86252 -5.86219 -5.83554 -5.83333 Alpha occ. eigenvalues -- -5.82650 -5.82417 -5.82370 -5.82165 -3.97778 Alpha occ. eigenvalues -- -2.58965 -2.58855 -2.54667 -1.07780 -1.04205 Alpha occ. eigenvalues -- -1.03636 -0.95355 -0.92509 -0.91381 -0.86152 Alpha occ. eigenvalues -- -0.83443 -0.81907 -0.81344 -0.79400 -0.79172 Alpha occ. eigenvalues -- -0.76583 -0.75789 -0.75657 -0.75034 -0.72831 Alpha occ. eigenvalues -- -0.72684 -0.71831 -0.71755 -0.71592 -0.71244 Alpha occ. eigenvalues -- -0.69939 -0.66822 -0.64587 -0.63500 -0.62886 Alpha occ. eigenvalues -- -0.61906 -0.61363 -0.61231 -0.60840 -0.59910 Alpha occ. eigenvalues -- -0.59832 -0.56035 -0.55002 -0.54566 -0.52757 Alpha occ. eigenvalues -- -0.52082 -0.51612 -0.51088 -0.48588 -0.47992 Alpha occ. eigenvalues -- -0.47430 -0.46809 -0.46237 -0.46020 -0.45671 Alpha occ. eigenvalues -- -0.45507 -0.45109 -0.45034 -0.44836 -0.44536 Alpha occ. eigenvalues -- -0.44244 -0.43666 -0.43010 -0.42956 -0.42482 Alpha occ. eigenvalues -- -0.42178 -0.41863 -0.40829 -0.40359 -0.40313 Alpha occ. eigenvalues -- -0.39768 -0.39486 -0.39067 -0.38952 -0.38646 Alpha occ. eigenvalues -- -0.38053 -0.37803 -0.37748 -0.37257 -0.37035 Alpha occ. eigenvalues -- -0.36978 -0.36671 -0.36436 -0.36150 -0.35289 Alpha occ. eigenvalues -- -0.35016 -0.34585 -0.33820 -0.33183 -0.32832 Alpha occ. eigenvalues -- -0.32535 -0.32486 -0.31936 -0.31816 -0.31471 Alpha occ. eigenvalues -- -0.30510 -0.30285 -0.28865 -0.27773 -0.27194 Alpha occ. eigenvalues -- -0.27033 -0.26442 -0.25147 -0.24860 -0.24053 Alpha occ. eigenvalues -- -0.23779 -0.23226 -0.22361 -0.21629 -0.20280 Alpha occ. eigenvalues -- -0.19801 -0.18465 -0.17058 -0.16502 -0.15098 Alpha virt. eigenvalues -- -0.06396 -0.03591 -0.03230 -0.02897 -0.02212 Alpha virt. eigenvalues -- -0.01862 -0.00532 -0.00187 0.00422 0.01260 Alpha virt. eigenvalues -- 0.02203 0.02343 0.03518 0.03675 0.04708 Alpha virt. eigenvalues -- 0.05221 0.05501 0.06271 0.06708 0.06736 Alpha virt. eigenvalues -- 0.07616 0.07927 0.08274 0.08332 0.08512 Alpha virt. eigenvalues -- 0.08780 0.09150 0.09705 0.09921 0.10320 Alpha virt. eigenvalues -- 0.10324 0.10438 0.10540 0.11148 0.11366 Alpha virt. eigenvalues -- 0.11615 0.11842 0.11949 0.12052 0.12383 Alpha virt. eigenvalues -- 0.12512 0.12904 0.13152 0.13303 0.13792 Alpha virt. eigenvalues -- 0.13930 0.14204 0.14447 0.14494 0.15053 Alpha virt. eigenvalues -- 0.15238 0.15568 0.15802 0.15874 0.16205 Alpha virt. eigenvalues -- 0.16250 0.16499 0.16740 0.16838 0.16933 Alpha virt. eigenvalues -- 0.17107 0.17373 0.17512 0.17871 0.17920 Alpha virt. eigenvalues -- 0.18017 0.18315 0.18407 0.18669 0.18918 Alpha virt. eigenvalues -- 0.19124 0.19267 0.19772 0.19920 0.20222 Alpha virt. eigenvalues -- 0.20577 0.20674 0.20916 0.21199 0.21582 Alpha virt. eigenvalues -- 0.21772 0.22160 0.22463 0.22807 0.22837 Alpha virt. eigenvalues -- 0.23324 0.23454 0.24013 0.24140 0.24294 Alpha virt. eigenvalues -- 0.24652 0.24973 0.25384 0.25650 0.25786 Alpha virt. eigenvalues -- 0.26073 0.26468 0.26580 0.26981 0.27479 Alpha virt. eigenvalues -- 0.27566 0.27873 0.28282 0.28567 0.28606 Alpha virt. eigenvalues -- 0.28927 0.29239 0.29524 0.30022 0.30213 Alpha virt. eigenvalues -- 0.30328 0.30589 0.31097 0.31143 0.31340 Alpha virt. eigenvalues -- 0.31587 0.31626 0.32031 0.32358 0.32826 Alpha virt. eigenvalues -- 0.33013 0.33661 0.33914 0.34199 0.34340 Alpha virt. eigenvalues -- 0.34469 0.34720 0.35082 0.35122 0.35698 Alpha virt. eigenvalues -- 0.35888 0.36027 0.36457 0.36673 0.36787 Alpha virt. eigenvalues -- 0.36958 0.37534 0.37638 0.37752 0.38414 Alpha virt. eigenvalues -- 0.38716 0.38917 0.39066 0.39385 0.39904 Alpha virt. eigenvalues -- 0.39976 0.40040 0.40540 0.40760 0.41069 Alpha virt. eigenvalues -- 0.41530 0.41771 0.41834 0.42053 0.42363 Alpha virt. eigenvalues -- 0.42521 0.42790 0.42899 0.43128 0.43352 Alpha virt. eigenvalues -- 0.43738 0.43884 0.44158 0.44272 0.44432 Alpha virt. eigenvalues -- 0.44791 0.44933 0.45224 0.45376 0.45537 Alpha virt. eigenvalues -- 0.45799 0.46051 0.46188 0.46371 0.46571 Alpha virt. eigenvalues -- 0.46831 0.46977 0.47195 0.47309 0.47477 Alpha virt. eigenvalues -- 0.47824 0.47955 0.48083 0.48268 0.48449 Alpha virt. eigenvalues -- 0.48556 0.48666 0.49174 0.49587 0.49716 Alpha virt. eigenvalues -- 0.50009 0.50105 0.50398 0.50483 0.50778 Alpha virt. eigenvalues -- 0.50863 0.51088 0.51601 0.51728 0.51981 Alpha virt. eigenvalues -- 0.52263 0.52504 0.52556 0.52613 0.52799 Alpha virt. eigenvalues -- 0.53434 0.53626 0.53931 0.54229 0.54762 Alpha virt. eigenvalues -- 0.55043 0.55334 0.55620 0.55932 0.56070 Alpha virt. eigenvalues -- 0.56416 0.56652 0.56926 0.57382 0.57581 Alpha virt. eigenvalues -- 0.57797 0.57974 0.58495 0.58805 0.59231 Alpha virt. eigenvalues -- 0.59418 0.60023 0.60383 0.61087 0.61404 Alpha virt. eigenvalues -- 0.61639 0.61890 0.62090 0.62447 0.62631 Alpha virt. eigenvalues -- 0.62978 0.63365 0.63603 0.63846 0.64083 Alpha virt. eigenvalues -- 0.64363 0.64577 0.64890 0.65714 0.65756 Alpha virt. eigenvalues -- 0.66025 0.66365 0.66631 0.66985 0.67255 Alpha virt. eigenvalues -- 0.67525 0.68060 0.68380 0.68865 0.69173 Alpha virt. eigenvalues -- 0.69475 0.69736 0.69848 0.70029 0.70768 Alpha virt. eigenvalues -- 0.70850 0.71197 0.71319 0.71717 0.71925 Alpha virt. eigenvalues -- 0.72160 0.72730 0.72896 0.73480 0.73829 Alpha virt. eigenvalues -- 0.74076 0.74319 0.74390 0.74890 0.74993 Alpha virt. eigenvalues -- 0.75837 0.76021 0.76072 0.76640 0.77004 Alpha virt. eigenvalues -- 0.77449 0.77635 0.77767 0.78185 0.78606 Alpha virt. eigenvalues -- 0.78755 0.79205 0.79622 0.80064 0.80338 Alpha virt. eigenvalues -- 0.80832 0.81170 0.81264 0.81488 0.81700 Alpha virt. eigenvalues -- 0.81927 0.82176 0.82350 0.82695 0.83295 Alpha virt. eigenvalues -- 0.83486 0.83829 0.84381 0.84537 0.84862 Alpha virt. eigenvalues -- 0.85206 0.85284 0.85828 0.86001 0.86470 Alpha virt. eigenvalues -- 0.86765 0.87071 0.87295 0.87744 0.87932 Alpha virt. eigenvalues -- 0.88397 0.88625 0.89053 0.89113 0.89548 Alpha virt. eigenvalues -- 0.89709 0.90389 0.90710 0.91107 0.91589 Alpha virt. eigenvalues -- 0.92272 0.92751 0.93142 0.93803 0.94414 Alpha virt. eigenvalues -- 0.94722 0.95118 0.95485 0.95880 0.96431 Alpha virt. eigenvalues -- 0.96719 0.97085 0.97522 0.97827 0.98039 Alpha virt. eigenvalues -- 0.98980 0.99309 0.99352 0.99799 1.00168 Alpha virt. eigenvalues -- 1.00799 1.01173 1.01258 1.01585 1.01706 Alpha virt. eigenvalues -- 1.02300 1.02642 1.03214 1.03352 1.03788 Alpha virt. eigenvalues -- 1.04363 1.04418 1.04772 1.05100 1.05174 Alpha virt. eigenvalues -- 1.05436 1.05799 1.05877 1.06100 1.06822 Alpha virt. eigenvalues -- 1.06917 1.07105 1.07319 1.07337 1.07611 Alpha virt. eigenvalues -- 1.07648 1.08298 1.08482 1.08768 1.09217 Alpha virt. eigenvalues -- 1.09689 1.09932 1.10230 1.10907 1.11211 Alpha virt. eigenvalues -- 1.11370 1.11874 1.12039 1.12570 1.13255 Alpha virt. eigenvalues -- 1.13429 1.13803 1.14151 1.14412 1.14751 Alpha virt. eigenvalues -- 1.15223 1.15368 1.15655 1.15869 1.16478 Alpha virt. eigenvalues -- 1.16760 1.17312 1.17483 1.18166 1.18429 Alpha virt. eigenvalues -- 1.18852 1.19018 1.19236 1.19586 1.20033 Alpha virt. eigenvalues -- 1.20324 1.20585 1.20974 1.21154 1.21415 Alpha virt. eigenvalues -- 1.21800 1.22125 1.22907 1.23066 1.23564 Alpha virt. eigenvalues -- 1.23647 1.23795 1.24156 1.24311 1.24604 Alpha virt. eigenvalues -- 1.25261 1.25514 1.25799 1.26229 1.26765 Alpha virt. eigenvalues -- 1.26946 1.27288 1.27828 1.28171 1.28296 Alpha virt. eigenvalues -- 1.28641 1.28730 1.29269 1.29652 1.30432 Alpha virt. eigenvalues -- 1.30746 1.30915 1.31272 1.31600 1.32069 Alpha virt. eigenvalues -- 1.32518 1.32787 1.33311 1.33742 1.34033 Alpha virt. eigenvalues -- 1.34618 1.34946 1.35741 1.36020 1.36614 Alpha virt. eigenvalues -- 1.36922 1.37499 1.37844 1.38241 1.38731 Alpha virt. eigenvalues -- 1.38991 1.39464 1.39739 1.40427 1.40784 Alpha virt. eigenvalues -- 1.40956 1.41665 1.41930 1.42047 1.42445 Alpha virt. eigenvalues -- 1.43088 1.43257 1.44063 1.44120 1.44549 Alpha virt. eigenvalues -- 1.44743 1.45359 1.45408 1.45840 1.46407 Alpha virt. eigenvalues -- 1.46513 1.46924 1.47105 1.47374 1.47547 Alpha virt. eigenvalues -- 1.47639 1.47891 1.48252 1.48792 1.48992 Alpha virt. eigenvalues -- 1.49271 1.49483 1.49894 1.50379 1.50745 Alpha virt. eigenvalues -- 1.51231 1.51339 1.51536 1.51916 1.52471 Alpha virt. eigenvalues -- 1.52628 1.52931 1.53185 1.53939 1.54203 Alpha virt. eigenvalues -- 1.54341 1.54871 1.55155 1.55189 1.55575 Alpha virt. eigenvalues -- 1.56120 1.56508 1.56933 1.57331 1.58073 Alpha virt. eigenvalues -- 1.58751 1.58884 1.58970 1.59756 1.60081 Alpha virt. eigenvalues -- 1.60528 1.60763 1.61020 1.61198 1.61410 Alpha virt. eigenvalues -- 1.61731 1.62060 1.62261 1.62500 1.63536 Alpha virt. eigenvalues -- 1.63884 1.64015 1.64148 1.64759 1.65063 Alpha virt. eigenvalues -- 1.65225 1.65457 1.65716 1.65967 1.66345 Alpha virt. eigenvalues -- 1.66496 1.66986 1.67071 1.67381 1.67761 Alpha virt. eigenvalues -- 1.68265 1.68416 1.68690 1.68963 1.69146 Alpha virt. eigenvalues -- 1.69283 1.69661 1.70021 1.70138 1.70373 Alpha virt. eigenvalues -- 1.70917 1.71192 1.71323 1.71952 1.72215 Alpha virt. eigenvalues -- 1.72414 1.72809 1.73015 1.73247 1.73512 Alpha virt. eigenvalues -- 1.74065 1.74637 1.74698 1.74998 1.75439 Alpha virt. eigenvalues -- 1.75642 1.75892 1.76406 1.76550 1.76820 Alpha virt. eigenvalues -- 1.77080 1.77405 1.77817 1.78006 1.78260 Alpha virt. eigenvalues -- 1.78639 1.78709 1.79134 1.79322 1.79922 Alpha virt. eigenvalues -- 1.80094 1.80212 1.80619 1.80759 1.80965 Alpha virt. eigenvalues -- 1.81055 1.81124 1.81536 1.81642 1.82228 Alpha virt. eigenvalues -- 1.82343 1.82728 1.82898 1.83115 1.83499 Alpha virt. eigenvalues -- 1.83701 1.83767 1.84182 1.84421 1.84887 Alpha virt. eigenvalues -- 1.84934 1.85497 1.85599 1.85935 1.86248 Alpha virt. eigenvalues -- 1.86729 1.86842 1.87206 1.87493 1.87992 Alpha virt. eigenvalues -- 1.88212 1.88263 1.88745 1.89426 1.89738 Alpha virt. eigenvalues -- 1.89932 1.90605 1.91310 1.91683 1.92275 Alpha virt. eigenvalues -- 1.92369 1.92836 1.93266 1.93520 1.93935 Alpha virt. eigenvalues -- 1.94420 1.94755 1.95050 1.95225 1.96135 Alpha virt. eigenvalues -- 1.96510 1.96884 1.97201 1.97725 1.97894 Alpha virt. eigenvalues -- 1.98249 1.98652 1.99199 1.99540 1.99702 Alpha virt. eigenvalues -- 2.00194 2.01188 2.01287 2.01805 2.02147 Alpha virt. eigenvalues -- 2.02612 2.02960 2.03376 2.03888 2.04353 Alpha virt. eigenvalues -- 2.04771 2.05008 2.05844 2.06164 2.06488 Alpha virt. eigenvalues -- 2.06839 2.07312 2.07944 2.08436 2.09077 Alpha virt. eigenvalues -- 2.09348 2.09513 2.09672 2.10074 2.10552 Alpha virt. eigenvalues -- 2.11110 2.11185 2.11814 2.12411 2.12659 Alpha virt. eigenvalues -- 2.13524 2.14025 2.14478 2.14588 2.15282 Alpha virt. eigenvalues -- 2.15494 2.15846 2.16476 2.16716 2.17250 Alpha virt. eigenvalues -- 2.17805 2.18360 2.19286 2.19438 2.20204 Alpha virt. eigenvalues -- 2.20245 2.20629 2.21531 2.22145 2.22453 Alpha virt. eigenvalues -- 2.23025 2.23218 2.23818 2.24156 2.24363 Alpha virt. eigenvalues -- 2.25453 2.25890 2.26595 2.27443 2.27540 Alpha virt. eigenvalues -- 2.28247 2.28443 2.28618 2.28985 2.29615 Alpha virt. eigenvalues -- 2.30146 2.30569 2.31241 2.31717 2.31872 Alpha virt. eigenvalues -- 2.32749 2.32875 2.34291 2.35131 2.35222 Alpha virt. eigenvalues -- 2.35425 2.36049 2.36903 2.37566 2.37681 Alpha virt. eigenvalues -- 2.38464 2.39241 2.39895 2.40334 2.41167 Alpha virt. eigenvalues -- 2.41692 2.42110 2.42761 2.43364 2.44415 Alpha virt. eigenvalues -- 2.44978 2.46187 2.47089 2.47446 2.48056 Alpha virt. eigenvalues -- 2.48824 2.49771 2.50420 2.51502 2.51802 Alpha virt. eigenvalues -- 2.52984 2.53342 2.53520 2.54978 2.55428 Alpha virt. eigenvalues -- 2.56685 2.57071 2.57154 2.58580 2.58799 Alpha virt. eigenvalues -- 2.59415 2.60090 2.60524 2.61051 2.61343 Alpha virt. eigenvalues -- 2.62087 2.62364 2.62739 2.62937 2.63146 Alpha virt. eigenvalues -- 2.64493 2.64751 2.64867 2.65715 2.66223 Alpha virt. eigenvalues -- 2.66522 2.66747 2.68086 2.68678 2.68822 Alpha virt. eigenvalues -- 2.69389 2.69569 2.69826 2.71128 2.71693 Alpha virt. eigenvalues -- 2.71883 2.72553 2.72857 2.73257 2.73644 Alpha virt. eigenvalues -- 2.73857 2.74372 2.74594 2.75496 2.75948 Alpha virt. eigenvalues -- 2.76797 2.77161 2.77593 2.77776 2.78189 Alpha virt. eigenvalues -- 2.78518 2.78860 2.79579 2.80092 2.80639 Alpha virt. eigenvalues -- 2.81241 2.81600 2.81858 2.82540 2.82868 Alpha virt. eigenvalues -- 2.83801 2.84424 2.84938 2.85692 2.85884 Alpha virt. eigenvalues -- 2.86626 2.87396 2.87867 2.88090 2.88205 Alpha virt. eigenvalues -- 2.88330 2.88978 2.89656 2.90359 2.90714 Alpha virt. eigenvalues -- 2.91239 2.91306 2.91484 2.92266 2.92926 Alpha virt. eigenvalues -- 2.93517 2.93660 2.94427 2.94679 2.94825 Alpha virt. eigenvalues -- 2.95669 2.95904 2.96109 2.96896 2.97013 Alpha virt. eigenvalues -- 2.97660 2.97702 2.98496 2.98838 2.99364 Alpha virt. eigenvalues -- 2.99789 2.99931 3.00952 3.01191 3.01627 Alpha virt. eigenvalues -- 3.01760 3.02017 3.02559 3.02860 3.02974 Alpha virt. eigenvalues -- 3.03205 3.03994 3.04173 3.04778 3.04893 Alpha virt. eigenvalues -- 3.05425 3.05808 3.06272 3.06513 3.06896 Alpha virt. eigenvalues -- 3.06982 3.07503 3.07864 3.08403 3.08862 Alpha virt. eigenvalues -- 3.09202 3.09494 3.09778 3.10114 3.10396 Alpha virt. eigenvalues -- 3.10630 3.11012 3.11259 3.11566 3.11818 Alpha virt. eigenvalues -- 3.12182 3.12327 3.12359 3.12788 3.13204 Alpha virt. eigenvalues -- 3.13619 3.13899 3.14269 3.14530 3.14773 Alpha virt. eigenvalues -- 3.15098 3.15844 3.16294 3.17108 3.17354 Alpha virt. eigenvalues -- 3.17582 3.18319 3.18710 3.19068 3.19310 Alpha virt. eigenvalues -- 3.19727 3.20390 3.20781 3.21406 3.21508 Alpha virt. eigenvalues -- 3.22019 3.22329 3.22915 3.22944 3.23276 Alpha virt. eigenvalues -- 3.23662 3.24008 3.24727 3.25059 3.25307 Alpha virt. eigenvalues -- 3.26253 3.26291 3.26801 3.27164 3.27328 Alpha virt. eigenvalues -- 3.27566 3.27952 3.28167 3.28486 3.28832 Alpha virt. eigenvalues -- 3.29069 3.29564 3.29934 3.30656 3.30953 Alpha virt. eigenvalues -- 3.31242 3.31418 3.31691 3.32215 3.32472 Alpha virt. eigenvalues -- 3.32670 3.32740 3.33546 3.33953 3.34237 Alpha virt. eigenvalues -- 3.34645 3.35118 3.35378 3.36092 3.36791 Alpha virt. eigenvalues -- 3.37089 3.37282 3.37561 3.38365 3.38537 Alpha virt. eigenvalues -- 3.39376 3.39750 3.39812 3.40463 3.40897 Alpha virt. eigenvalues -- 3.41347 3.41578 3.42332 3.42837 3.42887 Alpha virt. eigenvalues -- 3.43770 3.43832 3.43905 3.44781 3.45283 Alpha virt. eigenvalues -- 3.45795 3.45845 3.46275 3.46951 3.47325 Alpha virt. eigenvalues -- 3.47498 3.47830 3.48128 3.48752 3.49509 Alpha virt. eigenvalues -- 3.49645 3.50141 3.50315 3.50536 3.50735 Alpha virt. eigenvalues -- 3.51172 3.51953 3.52069 3.52277 3.52677 Alpha virt. eigenvalues -- 3.52813 3.52929 3.53403 3.53880 3.54253 Alpha virt. eigenvalues -- 3.54450 3.54715 3.54876 3.55226 3.55348 Alpha virt. eigenvalues -- 3.55967 3.56201 3.56443 3.56887 3.57388 Alpha virt. eigenvalues -- 3.57498 3.57829 3.58035 3.58684 3.58875 Alpha virt. eigenvalues -- 3.59097 3.59214 3.59475 3.59880 3.60986 Alpha virt. eigenvalues -- 3.61270 3.61555 3.62061 3.62395 3.63087 Alpha virt. eigenvalues -- 3.63682 3.64029 3.64540 3.65040 3.65370 Alpha virt. eigenvalues -- 3.65489 3.66059 3.66457 3.66553 3.66851 Alpha virt. eigenvalues -- 3.67043 3.68145 3.68603 3.68759 3.69170 Alpha virt. eigenvalues -- 3.69443 3.70012 3.70379 3.71477 3.71689 Alpha virt. eigenvalues -- 3.72097 3.72366 3.72443 3.73159 3.73473 Alpha virt. eigenvalues -- 3.73822 3.74230 3.74863 3.75622 3.75720 Alpha virt. eigenvalues -- 3.76452 3.76774 3.77612 3.78179 3.78423 Alpha virt. eigenvalues -- 3.79172 3.79703 3.80087 3.80446 3.80886 Alpha virt. eigenvalues -- 3.81328 3.81728 3.82548 3.82975 3.83176 Alpha virt. eigenvalues -- 3.83247 3.83863 3.84709 3.84891 3.85613 Alpha virt. eigenvalues -- 3.85841 3.86347 3.86988 3.87260 3.87622 Alpha virt. eigenvalues -- 3.89253 3.89494 3.90469 3.90716 3.91124 Alpha virt. eigenvalues -- 3.91519 3.92029 3.92858 3.93794 3.94105 Alpha virt. eigenvalues -- 3.94810 3.95028 3.95460 3.96220 3.96602 Alpha virt. eigenvalues -- 3.96836 3.97060 3.97435 3.97574 3.98257 Alpha virt. eigenvalues -- 3.98320 3.98575 3.99322 3.99810 4.00118 Alpha virt. eigenvalues -- 4.00425 4.00710 4.01530 4.02129 4.02655 Alpha virt. eigenvalues -- 4.03204 4.04007 4.04492 4.04950 4.06037 Alpha virt. eigenvalues -- 4.06962 4.07316 4.08159 4.08795 4.09079 Alpha virt. eigenvalues -- 4.09440 4.09687 4.10903 4.11240 4.11687 Alpha virt. eigenvalues -- 4.11857 4.12357 4.12862 4.13050 4.13258 Alpha virt. eigenvalues -- 4.13629 4.13851 4.14608 4.14874 4.14987 Alpha virt. eigenvalues -- 4.16138 4.17059 4.17345 4.17497 4.17660 Alpha virt. eigenvalues -- 4.18383 4.18722 4.19278 4.19666 4.20059 Alpha virt. eigenvalues -- 4.20277 4.21342 4.21800 4.22406 4.23164 Alpha virt. eigenvalues -- 4.23559 4.23751 4.23949 4.24760 4.25077 Alpha virt. eigenvalues -- 4.25385 4.25759 4.26475 4.26788 4.27496 Alpha virt. eigenvalues -- 4.27696 4.28186 4.28371 4.29322 4.30209 Alpha virt. eigenvalues -- 4.30385 4.31130 4.31379 4.31847 4.31880 Alpha virt. eigenvalues -- 4.32349 4.32794 4.33403 4.34074 4.34646 Alpha virt. eigenvalues -- 4.35131 4.35943 4.36184 4.36884 4.37272 Alpha virt. eigenvalues -- 4.37820 4.38545 4.38928 4.39194 4.39691 Alpha virt. eigenvalues -- 4.40133 4.41114 4.41317 4.41786 4.42236 Alpha virt. eigenvalues -- 4.42343 4.43083 4.43874 4.44060 4.44431 Alpha virt. eigenvalues -- 4.44973 4.45334 4.45562 4.45702 4.46123 Alpha virt. eigenvalues -- 4.47135 4.47564 4.48478 4.48702 4.49617 Alpha virt. eigenvalues -- 4.50120 4.50412 4.50705 4.51018 4.51505 Alpha virt. eigenvalues -- 4.51940 4.52284 4.52903 4.53412 4.53487 Alpha virt. eigenvalues -- 4.53851 4.54400 4.54714 4.54944 4.55511 Alpha virt. eigenvalues -- 4.55585 4.56267 4.56496 4.57284 4.57709 Alpha virt. eigenvalues -- 4.58249 4.58494 4.59293 4.59597 4.59669 Alpha virt. eigenvalues -- 4.59826 4.60106 4.60959 4.61455 4.61929 Alpha virt. eigenvalues -- 4.62414 4.62642 4.63197 4.64343 4.64700 Alpha virt. eigenvalues -- 4.65445 4.65876 4.66964 4.67457 4.68109 Alpha virt. eigenvalues -- 4.69086 4.69260 4.69543 4.70132 4.71659 Alpha virt. eigenvalues -- 4.71916 4.72813 4.73548 4.74247 4.74903 Alpha virt. eigenvalues -- 4.75842 4.76114 4.76283 4.76804 4.77584 Alpha virt. eigenvalues -- 4.78231 4.78346 4.78737 4.78919 4.79432 Alpha virt. eigenvalues -- 4.79878 4.79993 4.80249 4.80648 4.81079 Alpha virt. eigenvalues -- 4.81539 4.81753 4.81852 4.82234 4.82976 Alpha virt. eigenvalues -- 4.83025 4.83261 4.83515 4.83944 4.84241 Alpha virt. eigenvalues -- 4.84532 4.85165 4.85519 4.85835 4.86273 Alpha virt. eigenvalues -- 4.86742 4.87059 4.87842 4.88463 4.89015 Alpha virt. eigenvalues -- 4.89862 4.89954 4.90715 4.91404 4.92017 Alpha virt. eigenvalues -- 4.92375 4.93628 4.94131 4.94415 4.94934 Alpha virt. eigenvalues -- 4.95219 4.96364 4.96943 4.97043 4.97732 Alpha virt. eigenvalues -- 4.98090 4.98536 4.98912 4.99593 5.00129 Alpha virt. eigenvalues -- 5.00519 5.01479 5.01877 5.02711 5.03149 Alpha virt. eigenvalues -- 5.03608 5.04630 5.05313 5.06227 5.06651 Alpha virt. eigenvalues -- 5.07545 5.07726 5.08403 5.08580 5.09197 Alpha virt. eigenvalues -- 5.09674 5.09889 5.10704 5.10927 5.11033 Alpha virt. eigenvalues -- 5.12317 5.12765 5.13179 5.13789 5.13929 Alpha virt. eigenvalues -- 5.15016 5.15343 5.16129 5.16534 5.16656 Alpha virt. eigenvalues -- 5.17229 5.17508 5.17643 5.18501 5.19024 Alpha virt. eigenvalues -- 5.19893 5.19982 5.20537 5.21049 5.21442 Alpha virt. eigenvalues -- 5.21571 5.21776 5.22476 5.23592 5.23705 Alpha virt. eigenvalues -- 5.23815 5.24066 5.24273 5.24529 5.24737 Alpha virt. eigenvalues -- 5.25524 5.25849 5.26251 5.26628 5.27001 Alpha virt. eigenvalues -- 5.27604 5.28288 5.28603 5.28935 5.29451 Alpha virt. eigenvalues -- 5.29551 5.30226 5.30760 5.30925 5.31170 Alpha virt. eigenvalues -- 5.31471 5.32243 5.32914 5.33424 5.33818 Alpha virt. eigenvalues -- 5.34288 5.34864 5.35158 5.35789 5.35982 Alpha virt. eigenvalues -- 5.36656 5.36875 5.37261 5.37370 5.37886 Alpha virt. eigenvalues -- 5.38534 5.38749 5.38958 5.39361 5.39674 Alpha virt. eigenvalues -- 5.39821 5.40248 5.40684 5.41599 5.41999 Alpha virt. eigenvalues -- 5.42681 5.42924 5.43094 5.43643 5.44171 Alpha virt. eigenvalues -- 5.44600 5.45038 5.45812 5.46182 5.47341 Alpha virt. eigenvalues -- 5.48105 5.48644 5.49684 5.50594 5.50894 Alpha virt. eigenvalues -- 5.51324 5.52161 5.52338 5.53277 5.54476 Alpha virt. eigenvalues -- 5.54986 5.55795 5.58647 5.59655 5.60619 Alpha virt. eigenvalues -- 5.61693 5.62192 5.63415 5.63883 5.65134 Alpha virt. eigenvalues -- 5.66453 5.70713 5.70826 5.71761 5.72712 Alpha virt. eigenvalues -- 5.73675 5.75682 5.76258 5.76688 5.77519 Alpha virt. eigenvalues -- 5.78226 5.79175 5.79822 5.81044 5.81870 Alpha virt. eigenvalues -- 5.83372 5.83522 5.83693 5.85143 5.86123 Alpha virt. eigenvalues -- 5.86278 5.87405 5.88335 5.89043 5.89919 Alpha virt. eigenvalues -- 5.91886 5.92072 5.93068 5.93775 5.94028 Alpha virt. eigenvalues -- 5.94648 5.95315 5.95698 5.95995 5.98373 Alpha virt. eigenvalues -- 5.99598 5.99755 6.00424 6.00774 6.00857 Alpha virt. eigenvalues -- 6.01163 6.01447 6.01817 6.02096 6.02237 Alpha virt. eigenvalues -- 6.02516 6.03303 6.03367 6.03877 6.04156 Alpha virt. eigenvalues -- 6.04306 6.04704 6.05063 6.05096 6.05337 Alpha virt. eigenvalues -- 6.06256 6.06865 6.07028 6.08216 6.08525 Alpha virt. eigenvalues -- 6.08674 6.08946 6.09682 6.10347 6.10950 Alpha virt. eigenvalues -- 6.11400 6.11438 6.11715 6.11918 6.13078 Alpha virt. eigenvalues -- 6.13355 6.13776 6.14508 6.14614 6.14891 Alpha virt. eigenvalues -- 6.15351 6.15943 6.16206 6.16490 6.16913 Alpha virt. eigenvalues -- 6.17137 6.17312 6.18203 6.18317 6.18974 Alpha virt. eigenvalues -- 6.19189 6.19282 6.19634 6.19871 6.20454 Alpha virt. eigenvalues -- 6.21065 6.21220 6.21411 6.22144 6.22600 Alpha virt. eigenvalues -- 6.23085 6.23403 6.23775 6.25121 6.27044 Alpha virt. eigenvalues -- 6.28018 6.28678 6.29651 6.30470 6.31538 Alpha virt. eigenvalues -- 6.31749 6.32336 6.33068 6.34756 6.35568 Alpha virt. eigenvalues -- 6.36261 6.36816 6.38167 6.38968 6.39202 Alpha virt. eigenvalues -- 6.39472 6.40381 6.42059 6.42591 6.43195 Alpha virt. eigenvalues -- 6.45489 6.45625 6.46794 6.47783 6.48393 Alpha virt. eigenvalues -- 6.49154 6.50463 6.51903 6.53783 6.54392 Alpha virt. eigenvalues -- 6.54888 6.55483 6.55712 6.56255 6.56364 Alpha virt. eigenvalues -- 6.57094 6.57433 6.58471 6.58987 6.59436 Alpha virt. eigenvalues -- 6.59924 6.61014 6.61487 6.61819 6.63719 Alpha virt. eigenvalues -- 6.64288 6.64504 6.65793 6.66509 6.67119 Alpha virt. eigenvalues -- 6.69263 6.69861 6.80025 6.81201 6.82708 Alpha virt. eigenvalues -- 6.84236 6.84267 6.88347 6.90627 6.95648 Alpha virt. eigenvalues -- 6.96681 7.00224 7.01411 7.01915 7.03616 Alpha virt. eigenvalues -- 7.04453 7.06684 7.07589 7.11386 7.12422 Alpha virt. eigenvalues -- 7.12879 7.14688 7.15624 7.16242 7.16403 Alpha virt. eigenvalues -- 7.17967 7.19409 7.22491 7.24967 7.26406 Alpha virt. eigenvalues -- 7.27497 7.30624 7.32725 7.33331 7.52881 Alpha virt. eigenvalues -- 7.61758 9.21742 9.26018 9.34349 9.37290 Alpha virt. eigenvalues -- 9.44653 9.47381 9.58065 9.61813 9.68890 Alpha virt. eigenvalues -- 9.70482 9.80370 9.82413 11.92555 11.93891 Alpha virt. eigenvalues -- 11.94053 11.94517 11.95582 11.96413 11.96531 Alpha virt. eigenvalues -- 11.98271 11.99758 12.19223 12.22611 12.23861 Alpha virt. eigenvalues -- 12.29928 12.33743 12.53512 12.56950 16.29549 Alpha virt. eigenvalues -- 19.23340 19.33833 19.70611 19.81162 23.20317 Alpha virt. eigenvalues -- 23.21194 23.22801 23.34801 23.39118 23.44708 Alpha virt. eigenvalues -- 23.56153 23.63474 23.69938 23.72591 23.74576 Alpha virt. eigenvalues -- 23.81007 23.91303 24.30751 24.34718 24.35184 Alpha virt. eigenvalues -- 24.39143 24.52843 24.55124 24.55642 24.62000 Alpha virt. eigenvalues -- 24.62730 24.62993 24.79637 24.84984 24.85719 Alpha virt. eigenvalues -- 24.86871 33.27252 33.31230 33.42819 33.60832 Alpha virt. eigenvalues -- 33.61506 33.62449 Condensed to atoms (all electrons): Mulliken charges: 1 1 Ni 0.673218 2 S -0.541400 3 S -0.177971 4 S -0.152386 5 S -0.494134 6 N 0.039869 7 N 0.200399 8 N 0.007851 9 N 0.143862 10 N 0.069792 11 N 0.075395 12 B 0.121518 13 C -0.356904 14 C -0.037267 15 H -0.028358 16 C 0.172242 17 H 0.019374 18 C 0.302808 19 C 0.035039 20 H 0.009356 21 H -0.080529 22 H -0.010791 23 C -0.027850 24 H 0.011260 25 H 0.012272 26 H -0.059126 27 C -0.123984 28 H 0.008956 29 H 0.025138 30 H 0.018345 31 C -0.196599 32 C 0.000313 33 H 0.007848 34 C 0.145165 35 H 0.029612 36 C 0.330017 37 C 0.039016 38 H 0.003097 39 H -0.016307 40 H -0.091598 41 C -0.040881 42 H 0.009042 43 H -0.071518 44 H 0.007142 45 C -0.106873 46 H 0.008735 47 H 0.017860 48 H 0.026682 49 C 0.265805 50 H -0.022297 51 C 0.055171 52 H -0.022964 53 C 0.145080 54 H 0.004264 55 C 0.248472 56 C 0.063541 57 H 0.020091 58 H -0.111879 59 H 0.022270 60 C -0.097641 61 H 0.012467 62 H 0.028689 63 H 0.012590 64 C -0.016758 65 H 0.022258 66 H 0.023066 67 H -0.088617 68 C -0.011743 69 C -0.161344 70 H -0.031103 71 C -0.060757 72 H 0.014631 73 C -0.010541 74 H 0.016224 75 C -0.094493 76 H 0.020194 77 C -0.117409 78 H -0.084013 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.673218 2 S -0.541400 3 S -0.177971 4 S -0.152386 5 S -0.494134 6 N 0.039869 7 N 0.200399 8 N 0.007851 9 N 0.143862 10 N 0.069792 11 N 0.075395 12 B 0.121518 13 C -0.356904 14 C -0.065625 16 C 0.191616 18 C 0.302808 19 C -0.046925 23 C -0.063443 27 C -0.071544 31 C -0.196599 32 C 0.008161 34 C 0.174777 36 C 0.330017 37 C -0.065792 41 C -0.096215 45 C -0.053596 49 C 0.243508 51 C 0.032207 53 C 0.149344 55 C 0.248472 56 C -0.005978 60 C -0.043895 64 C -0.060051 68 C -0.011743 69 C -0.192447 71 C -0.046126 73 C 0.005683 75 C -0.074299 77 C -0.201422 Electronic spatial extent (au): = 19789.7632 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.5184 Y= 2.4628 Z= 0.4003 Tot= 11.7855 Quadrupole moment (field-independent basis, Debye-Ang): XX= -298.7457 YY= -210.5035 ZZ= -252.7325 XY= -2.7065 XZ= -2.7435 YZ= -1.1426 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7518 YY= 43.4904 ZZ= 1.2614 XY= -2.7065 XZ= -2.7435 YZ= -1.1426 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 158.1236 YYY= 97.0145 ZZZ= 26.6413 XYY= -46.4526 XXY= 0.8934 XXZ= -0.8677 XZZ= 32.0821 YZZ= -70.3200 YYZ= -24.0001 XYZ= -6.3182 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10751.0762 YYYY= -8826.4575 ZZZZ= -6087.7429 XXXY= 30.1335 XXXZ= 0.7632 YYYX= -123.2593 YYYZ= 5.8546 ZZZX= -13.2128 ZZZY= -65.2174 XXYY= -3340.6570 XXZZ= -2949.9021 YYZZ= -2428.1064 XXYZ= 26.3695 YYXZ= -35.8268 ZZXY= 0.6198 N-N= 6.888709117679D+03 E-N=-2.442789305095D+04 KE= 4.498509283732D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 232903 NPrTT= 650294 LenC2= 181274 LenP2D= 348156. 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 -0.002570322 -0.000741880 -0.002210733 2 16 0.005203132 0.002636469 -0.008780236 3 16 -0.004534755 -0.008062921 0.003101941 4 16 -0.001103666 -0.005967751 -0.010398434 5 16 -0.000209439 0.011975452 0.011863609 6 7 -0.007064701 0.002376024 0.005703046 7 7 -0.003962822 -0.011338086 0.004497884 8 7 0.001147061 0.008140569 -0.005357603 9 7 -0.002717773 -0.002918446 0.002014693 10 7 0.002833893 -0.004866681 -0.008211284 11 7 -0.009166764 -0.001713040 -0.009960255 12 5 0.002025858 -0.005730257 0.003196594 13 6 0.003601974 0.001187258 -0.001229985 14 6 -0.032336149 -0.111008284 0.052494083 15 1 0.046339664 0.113981856 -0.074136583 16 6 0.037763690 -0.097142718 -0.064323653 17 1 -0.049102680 0.106299774 0.082462396 18 6 0.002051008 0.000463644 0.001040920 19 6 -0.019492847 0.093057323 -0.025097335 20 1 -0.044576556 -0.026536156 0.095537059 21 1 -0.039367331 -0.065547445 -0.075878741 22 1 0.108311490 -0.012990540 0.004244146 23 6 0.097823096 -0.011410693 -0.002076694 24 1 -0.041874431 -0.030506158 0.096005289 25 1 -0.022527007 0.106191856 -0.016444737 26 1 -0.044191127 -0.058526593 -0.078979521 27 6 -0.041426310 -0.054087336 -0.075693692 28 1 -0.041887538 -0.029008616 0.095737629 29 1 0.108773743 -0.014584899 0.000528394 30 1 -0.022005583 0.104621835 -0.015519346 31 6 -0.004357737 -0.003256499 0.006460928 32 6 -0.092182957 -0.064312883 0.058227036 33 1 0.088963888 0.085450044 -0.071554558 34 6 -0.109123071 0.046069632 -0.007668866 35 1 0.122197945 -0.068792806 0.019403083 36 6 -0.008412116 -0.005764613 -0.003167398 37 6 0.084219199 0.008089457 -0.057839080 38 1 -0.000741727 -0.092105744 0.057172338 39 1 -0.002425567 0.085775990 0.067575965 40 1 -0.087737020 0.002869482 -0.063940995 41 6 -0.000655442 0.082366031 0.060683730 42 1 -0.005282517 -0.092513896 0.059358554 43 1 -0.083308002 0.005438025 -0.066499283 44 1 0.094234431 0.000240894 -0.057758294 45 6 -0.075861245 0.006871929 -0.063758154 46 1 -0.005995118 -0.090129978 0.058270220 47 1 0.093702025 -0.002398488 -0.055303949 48 1 -0.000437990 0.087848921 0.066656327 49 6 0.089366709 -0.045921955 -0.079540336 50 1 -0.098894164 0.052429354 0.091280587 51 6 -0.117102428 0.027982000 0.017660308 52 1 0.142129978 -0.025311616 -0.005201870 53 6 -0.019850363 0.052367353 0.119857582 54 1 0.008765974 -0.057148915 -0.130147697 55 6 -0.000166828 0.001920852 -0.003715129 56 6 0.072984512 -0.034196475 -0.054393612 57 1 -0.095603645 -0.007849289 -0.049818863 58 1 -0.004305027 -0.056902817 0.093928161 59 1 0.019376988 0.105782476 0.021794908 60 6 0.001320476 -0.055915524 0.087409565 61 1 -0.096058266 -0.007263327 -0.050763144 62 1 0.021594996 0.104089761 0.024133502 63 1 0.077981584 -0.038888416 -0.066405361 64 6 0.017510361 0.096065421 0.019760239 65 1 -0.095479446 -0.010262474 -0.049807638 66 1 0.079002243 -0.039292593 -0.066890841 67 1 -0.000436024 -0.057015552 0.093958899 68 6 0.004024262 -0.003038243 0.012911564 69 6 -0.011289567 0.046407546 -0.119811931 70 1 -0.000158051 -0.066662695 0.134544062 71 6 -0.076859093 -0.046671907 -0.062543825 72 1 0.092896776 0.041250795 0.107426558 73 6 -0.086039231 -0.080622732 -0.010417136 74 1 0.095733609 0.108413571 -0.026200938 75 6 -0.000834978 -0.059956057 0.114620995 76 1 -0.000217990 0.067796612 -0.130488453 77 6 0.082386489 0.036259295 0.084381196 78 1 -0.094333641 -0.037833508 -0.107967805 ------------------------------------------------------------------- Cartesian Forces: Max 0.142129978 RMS 0.060304362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.150150189 RMS 0.035642779 Search for a local minimum. Step number 1 out of a maximum of 468 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 --- 0.01172 0.01294 0.01333 0.01361 0.01482 Eigenvalues --- 0.01525 0.01613 0.01969 0.02148 0.02179 Eigenvalues --- 0.02198 0.02206 0.02214 0.02245 0.02262 Eigenvalues --- 0.02273 0.02280 0.02282 0.02302 0.02478 Eigenvalues --- 0.02486 0.02495 0.02514 0.02534 0.02538 Eigenvalues --- 0.02594 0.02602 0.02891 0.02902 0.03044 Eigenvalues --- 0.03663 0.03888 0.04247 0.04423 0.04710 Eigenvalues --- 0.04761 0.05027 0.05262 0.05293 0.05567 Eigenvalues --- 0.05654 0.05713 0.05753 0.05770 0.05773 Eigenvalues --- 0.05780 0.05786 0.05787 0.05789 0.05816 Eigenvalues --- 0.05830 0.05855 0.05859 0.05866 0.05867 Eigenvalues --- 0.05871 0.05881 0.05904 0.05916 0.05953 Eigenvalues --- 0.05963 0.05967 0.06642 0.09026 0.10727 Eigenvalues --- 0.12587 0.13017 0.13778 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 0.16688 0.17400 Eigenvalues --- 0.18137 0.20320 0.21456 0.21996 0.21999 Eigenvalues --- 0.22732 0.22805 0.22913 0.23076 0.23445 Eigenvalues --- 0.23521 0.23543 0.23628 0.24392 0.24744 Eigenvalues --- 0.24854 0.24974 0.24977 0.24995 0.24996 Eigenvalues --- 0.26015 0.26342 0.27761 0.28988 0.29173 Eigenvalues --- 0.29237 0.29619 0.29636 0.29959 0.29986 Eigenvalues --- 0.30078 0.30141 0.30597 0.31044 0.31309 Eigenvalues --- 0.32537 0.32961 0.32996 0.40561 0.41984 Eigenvalues --- 0.42476 0.43846 0.44244 0.44258 0.45560 Eigenvalues --- 0.46609 0.47340 0.47992 0.48285 0.49107 Eigenvalues --- 0.49234 0.50153 0.51153 0.51262 0.51265 Eigenvalues --- 0.51277 0.51284 0.51306 0.51323 0.51335 Eigenvalues --- 0.51335 0.51339 0.51358 0.51367 0.51376 Eigenvalues --- 0.51378 0.51388 0.51397 0.51399 0.51402 Eigenvalues --- 0.51433 0.51452 0.51466 0.51467 0.51474 Eigenvalues --- 0.51476 0.51478 0.51487 0.51502 0.51507 Eigenvalues --- 0.51540 0.53549 0.56046 0.56471 0.57278 Eigenvalues --- 0.57579 0.57600 0.57614 0.57635 0.57642 Eigenvalues --- 0.57662 0.57678 0.57720 0.57725 0.57738 Eigenvalues --- 0.57760 0.57816 0.58055 RFO step: Lambda=-5.41517884D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.01642310 RMS(Int)= 0.00003588 Iteration 2 RMS(Cart)= 0.00004996 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16476 0.00543 0.00000 0.00338 0.00338 4.16814 R2 4.21676 0.00295 0.00000 0.00187 0.00187 4.21862 R3 3.58003 0.00430 0.00000 0.00242 0.00242 3.58245 R4 3.57817 0.00304 0.00000 0.00167 0.00167 3.57984 R5 3.85491 0.00526 0.00000 0.00263 0.00263 3.85754 R6 3.85669 0.00173 0.00000 0.00088 0.00088 3.85757 R7 3.82911 0.01331 0.00000 0.00657 0.00658 3.83568 R8 2.91012 0.00815 0.00000 0.00423 0.00423 2.91435 R9 2.59269 0.00207 0.00000 0.00042 0.00042 2.59311 R10 2.62524 0.00109 0.00000 0.00041 0.00041 2.62565 R11 2.57733 0.00523 0.00000 0.00190 0.00190 2.57923 R12 2.60881 0.01072 0.00000 0.00466 0.00466 2.61347 R13 2.83172 0.00281 0.00000 0.00137 0.00137 2.83309 R14 2.95600 0.00050 0.00000 0.00041 0.00041 2.95641 R15 2.56019 0.00774 0.00000 0.00283 0.00283 2.56302 R16 2.61563 0.00358 0.00000 0.00152 0.00152 2.61714 R17 2.57792 0.00796 0.00000 0.00298 0.00298 2.58090 R18 2.61824 0.00645 0.00000 0.00280 0.00280 2.62105 R19 2.82359 0.00355 0.00000 0.00173 0.00173 2.82531 R20 2.95912 0.00680 0.00000 0.00358 0.00358 2.96270 R21 2.51153 0.01083 0.00000 0.00394 0.00394 2.51547 R22 2.60589 0.00159 0.00000 0.00065 0.00065 2.60655 R23 2.51978 0.00985 0.00000 0.00364 0.00364 2.52342 R24 2.60174 0.00814 0.00000 0.00337 0.00337 2.60511 R25 2.82421 0.00238 0.00000 0.00115 0.00115 2.82536 R26 3.03126 0.00810 0.00000 0.00441 0.00441 3.03567 R27 1.79477 0.14334 0.00000 0.05424 0.05424 1.84901 R28 2.52546 0.02416 0.00000 0.00945 0.00945 2.53490 R29 1.79412 0.14294 0.00000 0.05405 0.05405 1.84817 R30 2.86789 0.01236 0.00000 0.00618 0.00618 2.87406 R31 2.87808 0.01150 0.00000 0.00578 0.00578 2.88386 R32 2.89510 0.00897 0.00000 0.00455 0.00455 2.89965 R33 1.85190 0.10867 0.00000 0.04360 0.04360 1.89549 R34 1.85146 0.10763 0.00000 0.04316 0.04316 1.89462 R35 1.85298 0.10917 0.00000 0.04384 0.04384 1.89682 R36 1.85180 0.10908 0.00000 0.04376 0.04376 1.89555 R37 1.85313 0.10979 0.00000 0.04410 0.04410 1.89722 R38 1.85102 0.10777 0.00000 0.04320 0.04320 1.89422 R39 1.85202 0.10843 0.00000 0.04351 0.04351 1.89552 R40 1.85176 0.10975 0.00000 0.04402 0.04402 1.89578 R41 1.85219 0.10795 0.00000 0.04332 0.04332 1.89551 R42 1.79580 0.14230 0.00000 0.05391 0.05391 1.84971 R43 2.52374 0.02745 0.00000 0.01060 0.01060 2.53434 R44 1.79609 0.14129 0.00000 0.05354 0.05354 1.84963 R45 2.88695 0.00715 0.00000 0.00361 0.00361 2.89056 R46 2.90028 0.00619 0.00000 0.00315 0.00315 2.90343 R47 2.87683 0.01253 0.00000 0.00630 0.00630 2.88313 R48 1.85241 0.10836 0.00000 0.04349 0.04349 1.89590 R49 1.85291 0.10922 0.00000 0.04386 0.04386 1.89677 R50 1.85093 0.10855 0.00000 0.04351 0.04351 1.89444 R51 1.85075 0.11003 0.00000 0.04409 0.04409 1.89484 R52 1.85182 0.10673 0.00000 0.04281 0.04281 1.89463 R53 1.85210 0.11053 0.00000 0.04435 0.04435 1.89645 R54 1.85310 0.10747 0.00000 0.04317 0.04317 1.89627 R55 1.85113 0.10875 0.00000 0.04359 0.04359 1.89473 R56 1.85128 0.11027 0.00000 0.04421 0.04421 1.89549 R57 1.79487 0.14443 0.00000 0.05466 0.05466 1.84953 R58 1.79563 0.14408 0.00000 0.05457 0.05457 1.85019 R59 2.54468 0.02329 0.00000 0.00906 0.00906 2.55374 R60 1.79592 0.14204 0.00000 0.05382 0.05382 1.84974 R61 2.85929 0.01481 0.00000 0.00736 0.00736 2.86665 R62 2.89643 0.00603 0.00000 0.00306 0.00306 2.89950 R63 2.87992 0.01066 0.00000 0.00536 0.00536 2.88528 R64 1.85114 0.10808 0.00000 0.04333 0.04333 1.89447 R65 1.85105 0.10987 0.00000 0.04404 0.04404 1.89509 R66 1.85254 0.10969 0.00000 0.04403 0.04403 1.89657 R67 1.85106 0.10887 0.00000 0.04364 0.04364 1.89471 R68 1.85237 0.10901 0.00000 0.04375 0.04375 1.89612 R69 1.85242 0.10954 0.00000 0.04397 0.04397 1.89638 R70 1.85270 0.10817 0.00000 0.04343 0.04343 1.89613 R71 1.85042 0.11071 0.00000 0.04435 0.04435 1.89477 R72 1.85200 0.10991 0.00000 0.04410 0.04410 1.89610 R73 2.65809 0.00937 0.00000 0.00391 0.00391 2.66200 R74 2.61224 0.02872 0.00000 0.01155 0.01155 2.62379 R75 1.79458 0.15015 0.00000 0.05681 0.05681 1.85139 R76 2.60044 0.02421 0.00000 0.01002 0.01002 2.61046 R77 1.79492 0.14788 0.00000 0.05597 0.05597 1.85089 R78 2.55356 0.05429 0.00000 0.02136 0.02137 2.57492 R79 1.79526 0.14698 0.00000 0.05565 0.05565 1.85091 R80 2.61893 0.01656 0.00000 0.00698 0.00698 2.62591 R81 1.79540 0.14705 0.00000 0.05568 0.05568 1.85108 R82 2.62703 0.01551 0.00000 0.00631 0.00631 2.63334 R83 1.79557 0.14827 0.00000 0.05615 0.05615 1.85172 A1 1.63516 0.00288 0.00000 0.00145 0.00145 1.63660 A2 2.81300 -0.00159 0.00000 -0.00113 -0.00113 2.81187 A3 1.55111 -0.00175 0.00000 -0.00071 -0.00070 1.55040 A4 1.54867 -0.00305 0.00000 -0.00152 -0.00152 1.54715 A5 1.53247 0.00238 0.00000 0.00105 0.00105 1.53352 A6 1.87807 0.00133 0.00000 0.00046 0.00046 1.87853 A7 1.75718 -0.00574 0.00000 -0.00326 -0.00326 1.75393 A8 1.72545 0.00576 0.00000 0.00309 0.00309 1.72854 A9 1.94058 -0.00752 0.00000 -0.00414 -0.00413 1.93645 A10 2.16645 -0.00114 0.00000 -0.00078 -0.00078 2.16568 A11 2.19943 -0.00392 0.00000 -0.00163 -0.00163 2.19781 A12 1.90014 0.00507 0.00000 0.00241 0.00241 1.90255 A13 1.91333 -0.00036 0.00000 -0.00024 -0.00024 1.91309 A14 2.24148 0.00353 0.00000 0.00191 0.00191 2.24339 A15 2.12483 -0.00325 0.00000 -0.00173 -0.00173 2.12310 A16 2.15132 -0.00037 0.00000 -0.00022 -0.00023 2.15110 A17 2.21755 -0.00131 0.00000 -0.00047 -0.00047 2.21708 A18 1.91372 0.00170 0.00000 0.00071 0.00071 1.91443 A19 1.90042 0.00206 0.00000 0.00098 0.00098 1.90140 A20 2.25300 0.00290 0.00000 0.00161 0.00161 2.25461 A21 2.12922 -0.00491 0.00000 -0.00256 -0.00256 2.12666 A22 2.25371 -0.00519 0.00000 -0.00273 -0.00273 2.25098 A23 2.17517 -0.00207 0.00000 -0.00106 -0.00106 2.17410 A24 1.85421 0.00725 0.00000 0.00379 0.00380 1.85801 A25 1.88655 -0.00134 0.00000 -0.00070 -0.00070 1.88585 A26 2.22625 0.00140 0.00000 0.00074 0.00074 2.22699 A27 2.17030 -0.00006 0.00000 -0.00004 -0.00004 2.17026 A28 1.86968 0.00129 0.00000 0.00060 0.00060 1.87028 A29 1.91652 -0.00133 0.00000 -0.00077 -0.00077 1.91575 A30 1.93183 0.00027 0.00000 0.00024 0.00024 1.93207 A31 1.86307 0.00041 0.00000 0.00038 0.00038 1.86345 A32 1.93857 -0.00115 0.00000 -0.00067 -0.00067 1.93790 A33 1.94162 0.00052 0.00000 0.00023 0.00023 1.94185 A34 1.99219 -0.00293 0.00000 -0.00170 -0.00170 1.99050 A35 2.42301 0.00040 0.00000 0.00077 0.00078 2.42379 A36 1.84634 0.00252 0.00000 0.00092 0.00092 1.84726 A37 2.19944 -0.00658 0.00000 -0.00420 -0.00420 2.19524 A38 1.88200 -0.00364 0.00000 -0.00174 -0.00174 1.88026 A39 2.20174 0.01022 0.00000 0.00594 0.00594 2.20768 A40 1.87998 -0.00357 0.00000 -0.00134 -0.00134 1.87864 A41 2.20218 -0.00621 0.00000 -0.00415 -0.00416 2.19802 A42 2.20102 0.00978 0.00000 0.00549 0.00549 2.20652 A43 1.92612 -0.00060 0.00000 -0.00032 -0.00032 1.92580 A44 1.91054 -0.00034 0.00000 -0.00018 -0.00018 1.91035 A45 1.87117 0.00089 0.00000 0.00047 0.00047 1.87164 A46 1.93515 0.00253 0.00000 0.00161 0.00161 1.93676 A47 1.89704 -0.00087 0.00000 -0.00056 -0.00056 1.89648 A48 1.92275 -0.00169 0.00000 -0.00108 -0.00108 1.92167 A49 1.91076 -0.00545 0.00000 -0.00335 -0.00335 1.90741 A50 1.91180 0.00623 0.00000 0.00380 0.00380 1.91560 A51 1.91016 0.00105 0.00000 0.00065 0.00065 1.91081 A52 1.91105 -0.00079 0.00000 -0.00051 -0.00051 1.91054 A53 1.90989 0.00113 0.00000 0.00060 0.00059 1.91048 A54 1.91014 -0.00216 0.00000 -0.00119 -0.00119 1.90896 A55 1.91047 -0.00234 0.00000 -0.00145 -0.00145 1.90902 A56 1.91009 0.00138 0.00000 0.00084 0.00084 1.91093 A57 1.91163 0.00193 0.00000 0.00119 0.00119 1.91282 A58 1.90978 -0.00022 0.00000 -0.00019 -0.00019 1.90959 A59 1.91145 0.00006 0.00000 0.00003 0.00003 1.91148 A60 1.91038 -0.00081 0.00000 -0.00042 -0.00042 1.90996 A61 1.91047 -0.00394 0.00000 -0.00244 -0.00244 1.90803 A62 1.91084 0.00066 0.00000 0.00043 0.00043 1.91126 A63 1.91088 0.00519 0.00000 0.00316 0.00316 1.91404 A64 1.91084 0.00084 0.00000 0.00044 0.00044 1.91128 A65 1.91031 -0.00135 0.00000 -0.00087 -0.00087 1.90944 A66 1.91047 -0.00140 0.00000 -0.00072 -0.00072 1.90975 A67 2.04654 -0.00397 0.00000 -0.00219 -0.00219 2.04435 A68 2.38021 0.00183 0.00000 0.00143 0.00143 2.38164 A69 1.85270 0.00212 0.00000 0.00075 0.00075 1.85345 A70 2.20610 -0.00766 0.00000 -0.00484 -0.00484 2.20126 A71 1.87266 -0.00151 0.00000 -0.00048 -0.00048 1.87217 A72 2.20443 0.00918 0.00000 0.00532 0.00532 2.20976 A73 1.88381 -0.00437 0.00000 -0.00197 -0.00196 1.88184 A74 2.19941 -0.00578 0.00000 -0.00382 -0.00382 2.19558 A75 2.19997 0.01015 0.00000 0.00579 0.00579 2.20576 A76 1.93429 -0.00114 0.00000 -0.00066 -0.00066 1.93363 A77 1.88967 0.00145 0.00000 0.00098 0.00098 1.89065 A78 1.89333 -0.00054 0.00000 -0.00048 -0.00048 1.89285 A79 1.91648 0.00245 0.00000 0.00163 0.00163 1.91811 A80 1.90602 -0.00013 0.00000 -0.00016 -0.00016 1.90586 A81 1.92396 -0.00214 0.00000 -0.00135 -0.00135 1.92261 A82 1.91018 -0.00572 0.00000 -0.00352 -0.00352 1.90666 A83 1.91043 0.00175 0.00000 0.00108 0.00108 1.91151 A84 1.91195 0.00457 0.00000 0.00279 0.00279 1.91475 A85 1.90950 0.00105 0.00000 0.00056 0.00056 1.91006 A86 1.91110 -0.00005 0.00000 -0.00008 -0.00008 1.91102 A87 1.91064 -0.00160 0.00000 -0.00084 -0.00084 1.90981 A88 1.90986 -0.00217 0.00000 -0.00134 -0.00134 1.90851 A89 1.91030 0.00089 0.00000 0.00057 0.00057 1.91086 A90 1.90987 0.00081 0.00000 0.00049 0.00049 1.91036 A91 1.91159 0.00057 0.00000 0.00034 0.00034 1.91192 A92 1.91148 -0.00004 0.00000 -0.00008 -0.00008 1.91140 A93 1.91071 -0.00007 0.00000 0.00002 0.00002 1.91074 A94 1.90929 -0.00394 0.00000 -0.00244 -0.00244 1.90685 A95 1.91114 0.00543 0.00000 0.00331 0.00330 1.91444 A96 1.91102 0.00140 0.00000 0.00088 0.00088 1.91190 A97 1.91034 -0.00157 0.00000 -0.00101 -0.00101 1.90933 A98 1.91023 0.00052 0.00000 0.00025 0.00025 1.91048 A99 1.91176 -0.00184 0.00000 -0.00098 -0.00098 1.91078 A100 1.92436 -0.00137 0.00000 -0.00092 -0.00092 1.92345 A101 2.17833 0.00006 0.00000 0.00008 0.00008 2.17841 A102 2.18050 0.00130 0.00000 0.00083 0.00083 2.18133 A103 2.18798 -0.00585 0.00000 -0.00377 -0.00377 2.18421 A104 1.90620 -0.00715 0.00000 -0.00384 -0.00383 1.90237 A105 2.18900 0.01300 0.00000 0.00761 0.00760 2.19661 A106 1.85326 0.00262 0.00000 0.00167 0.00167 1.85492 A107 2.21559 -0.01049 0.00000 -0.00637 -0.00637 2.20922 A108 2.21434 0.00787 0.00000 0.00470 0.00470 2.21904 A109 1.90216 -0.00017 0.00000 -0.00007 -0.00007 1.90209 A110 1.88225 -0.00093 0.00000 -0.00065 -0.00065 1.88160 A111 1.87217 0.00045 0.00000 0.00025 0.00025 1.87242 A112 1.92042 0.00103 0.00000 0.00065 0.00065 1.92107 A113 1.94153 0.00060 0.00000 0.00044 0.00044 1.94197 A114 1.94331 -0.00104 0.00000 -0.00067 -0.00067 1.94264 A115 1.91010 -0.00399 0.00000 -0.00249 -0.00248 1.90762 A116 1.91066 0.00373 0.00000 0.00230 0.00230 1.91296 A117 1.90934 0.00301 0.00000 0.00185 0.00185 1.91119 A118 1.91191 -0.00066 0.00000 -0.00047 -0.00046 1.91145 A119 1.91084 -0.00062 0.00000 -0.00046 -0.00046 1.91037 A120 1.91094 -0.00146 0.00000 -0.00073 -0.00073 1.91021 A121 1.91102 -0.00321 0.00000 -0.00198 -0.00198 1.90905 A122 1.91033 0.00080 0.00000 0.00050 0.00050 1.91084 A123 1.91035 0.00292 0.00000 0.00178 0.00178 1.91214 A124 1.91102 0.00073 0.00000 0.00040 0.00040 1.91142 A125 1.91107 -0.00043 0.00000 -0.00031 -0.00031 1.91076 A126 1.91000 -0.00081 0.00000 -0.00040 -0.00040 1.90960 A127 1.90958 -0.00214 0.00000 -0.00133 -0.00133 1.90825 A128 1.91096 0.00241 0.00000 0.00147 0.00147 1.91243 A129 1.91053 0.00047 0.00000 0.00031 0.00031 1.91083 A130 1.91113 -0.00071 0.00000 -0.00047 -0.00047 1.91066 A131 1.90995 0.00057 0.00000 0.00032 0.00032 1.91027 A132 1.91166 -0.00061 0.00000 -0.00030 -0.00030 1.91135 A133 2.08327 -0.00466 0.00000 -0.00224 -0.00224 2.08102 A134 2.17166 -0.00411 0.00000 -0.00195 -0.00195 2.16971 A135 2.02747 0.00876 0.00000 0.00420 0.00419 2.03166 A136 2.07861 0.00130 0.00000 0.00066 0.00066 2.07928 A137 2.12547 -0.00337 0.00000 -0.00178 -0.00178 2.12369 A138 2.07910 0.00206 0.00000 0.00112 0.00112 2.08022 A139 2.08544 0.00111 0.00000 0.00025 0.00025 2.08569 A140 2.11011 -0.00468 0.00000 -0.00199 -0.00199 2.10812 A141 2.08764 0.00357 0.00000 0.00174 0.00174 2.08937 A142 2.09946 0.00152 0.00000 0.00062 0.00062 2.10008 A143 2.08292 -0.00063 0.00000 0.00021 0.00021 2.08313 A144 2.10081 -0.00090 0.00000 -0.00084 -0.00084 2.09997 A145 2.09490 0.00105 0.00000 0.00063 0.00063 2.09553 A146 2.09343 -0.00069 0.00000 -0.00041 -0.00041 2.09302 A147 2.09485 -0.00036 0.00000 -0.00022 -0.00022 2.09463 A148 2.12630 0.00062 0.00000 -0.00021 -0.00021 2.12609 A149 2.07883 0.00144 0.00000 0.00116 0.00116 2.07999 A150 2.07806 -0.00206 0.00000 -0.00095 -0.00095 2.07711 A151 3.18627 0.00114 0.00000 0.00074 0.00074 3.18701 A152 3.08476 0.00149 0.00000 0.00088 0.00088 3.08564 D1 -0.39818 -0.00230 0.00000 -0.00162 -0.00163 -0.39980 D2 -2.08959 -0.00064 0.00000 -0.00068 -0.00068 -2.09027 D3 2.80025 -0.00379 0.00000 -0.00250 -0.00250 2.79774 D4 -0.17659 0.00126 0.00000 0.00077 0.00077 -0.17582 D5 2.63881 -0.00040 0.00000 -0.00040 -0.00040 2.63841 D6 -0.33384 0.00076 0.00000 0.00051 0.00051 -0.33333 D7 2.54408 0.00091 0.00000 0.00053 0.00054 2.54462 D8 -2.03949 0.00137 0.00000 0.00092 0.00092 -2.03857 D9 0.83843 0.00152 0.00000 0.00094 0.00094 0.83937 D10 1.06255 0.00326 0.00000 0.00206 0.00206 1.06461 D11 -2.34272 0.00340 0.00000 0.00208 0.00208 -2.34064 D12 1.88339 -0.00471 0.00000 -0.00320 -0.00320 1.88019 D13 -1.15009 -0.00437 0.00000 -0.00296 -0.00296 -1.15304 D14 -0.93472 -0.00299 0.00000 -0.00199 -0.00199 -0.93671 D15 2.31500 -0.00265 0.00000 -0.00175 -0.00175 2.31325 D16 0.84427 0.00148 0.00000 0.00132 0.00132 0.84559 D17 -0.89574 -0.00322 0.00000 -0.00233 -0.00233 -0.89807 D18 0.67300 0.00238 0.00000 0.00152 0.00153 0.67453 D19 -0.53937 -0.00151 0.00000 -0.00112 -0.00112 -0.54049 D20 1.47752 -0.00100 0.00000 -0.00074 -0.00074 1.47678 D21 -2.65524 -0.00107 0.00000 -0.00082 -0.00082 -2.65606 D22 2.38191 -0.00085 0.00000 -0.00084 -0.00084 2.38107 D23 -1.88439 -0.00034 0.00000 -0.00047 -0.00047 -1.88486 D24 0.26604 -0.00041 0.00000 -0.00054 -0.00054 0.26549 D25 -0.43597 -0.00017 0.00000 -0.00006 -0.00006 -0.43603 D26 2.88488 -0.00022 0.00000 -0.00019 -0.00019 2.88469 D27 2.89353 0.00014 0.00000 0.00008 0.00008 2.89361 D28 -0.06881 0.00009 0.00000 -0.00004 -0.00004 -0.06885 D29 0.23298 -0.00072 0.00000 -0.00044 -0.00044 0.23254 D30 -2.90854 -0.00028 0.00000 0.00004 0.00004 -2.90850 D31 -3.10097 -0.00063 0.00000 -0.00046 -0.00046 -3.10143 D32 0.04069 -0.00019 0.00000 0.00002 0.00002 0.04071 D33 -2.81978 0.00008 0.00000 0.00014 0.00014 -2.81965 D34 0.07207 -0.00030 0.00000 -0.00010 -0.00010 0.07197 D35 0.41226 0.00127 0.00000 0.00094 0.00094 0.41320 D36 -2.97907 0.00089 0.00000 0.00070 0.00070 -2.97837 D37 -0.04852 0.00032 0.00000 0.00016 0.00016 -0.04837 D38 3.09445 0.00070 0.00000 0.00049 0.00049 3.09494 D39 3.00976 -0.00037 0.00000 -0.00037 -0.00037 3.00940 D40 -0.13045 0.00001 0.00000 -0.00004 -0.00003 -0.13048 D41 0.23356 -0.00015 0.00000 -0.00020 -0.00020 0.23336 D42 -1.90089 -0.00269 0.00000 -0.00189 -0.00189 -1.90278 D43 2.29682 -0.00100 0.00000 -0.00077 -0.00077 2.29606 D44 -2.80782 0.00098 0.00000 0.00059 0.00059 -2.80723 D45 1.34091 -0.00156 0.00000 -0.00109 -0.00109 1.33982 D46 -0.74456 0.00013 0.00000 0.00003 0.00003 -0.74453 D47 0.70014 0.00146 0.00000 0.00111 0.00111 0.70125 D48 -1.35205 0.00216 0.00000 0.00152 0.00152 -1.35053 D49 2.81175 0.00193 0.00000 0.00139 0.00139 2.81314 D50 -2.40068 0.00086 0.00000 0.00078 0.00078 -2.39990 D51 1.83032 0.00156 0.00000 0.00118 0.00118 1.83151 D52 -0.28906 0.00133 0.00000 0.00106 0.00106 -0.28800 D53 0.16103 0.00028 0.00000 0.00030 0.00030 0.16133 D54 -3.05815 0.00014 0.00000 0.00022 0.00022 -3.05793 D55 -3.01512 0.00073 0.00000 0.00056 0.00056 -3.01456 D56 0.04889 0.00059 0.00000 0.00048 0.00048 0.04937 D57 -0.06672 0.00066 0.00000 0.00041 0.00040 -0.06632 D58 3.07650 -0.00033 0.00000 -0.00039 -0.00039 3.07611 D59 3.11108 0.00016 0.00000 0.00013 0.00012 3.11120 D60 -0.02888 -0.00083 0.00000 -0.00067 -0.00067 -0.02956 D61 2.99108 -0.00068 0.00000 -0.00047 -0.00047 2.99061 D62 -0.05048 -0.00011 0.00000 -0.00012 -0.00011 -0.05059 D63 -0.11524 -0.00193 0.00000 -0.00143 -0.00143 -0.11667 D64 3.12639 -0.00135 0.00000 -0.00107 -0.00107 3.12531 D65 0.03374 -0.00054 0.00000 -0.00035 -0.00035 0.03339 D66 -3.10728 -0.00061 0.00000 -0.00044 -0.00044 -3.10773 D67 -3.14013 0.00077 0.00000 0.00062 0.00062 -3.13952 D68 0.00203 0.00070 0.00000 0.00053 0.00052 0.00255 D69 -0.36639 0.00083 0.00000 0.00073 0.00073 -0.36566 D70 1.73652 0.00407 0.00000 0.00295 0.00295 1.73947 D71 -2.45876 0.00203 0.00000 0.00162 0.00162 -2.45714 D72 2.81456 -0.00070 0.00000 -0.00042 -0.00042 2.81414 D73 -1.36572 0.00253 0.00000 0.00181 0.00181 -1.36391 D74 0.72219 0.00049 0.00000 0.00048 0.00048 0.72267 D75 0.14174 0.00043 0.00000 0.00048 0.00048 0.14222 D76 2.16282 0.00149 0.00000 0.00100 0.00100 2.16381 D77 -2.00292 0.00065 0.00000 0.00055 0.00055 -2.00237 D78 -3.01692 0.00061 0.00000 0.00060 0.00060 -3.01632 D79 -0.99585 0.00167 0.00000 0.00112 0.00112 -0.99472 D80 1.12160 0.00084 0.00000 0.00068 0.00068 1.12228 D81 3.11012 0.00022 0.00000 0.00018 0.00018 3.11030 D82 -0.03085 0.00016 0.00000 0.00013 0.00013 -0.03072 D83 -0.01684 0.00011 0.00000 0.00010 0.00010 -0.01674 D84 3.12537 0.00005 0.00000 0.00005 0.00005 3.12542 D85 0.03394 -0.00041 0.00000 -0.00031 -0.00032 0.03362 D86 -3.10862 -0.00104 0.00000 -0.00078 -0.00078 -3.10940 D87 -3.12145 -0.00035 0.00000 -0.00026 -0.00026 -3.12171 D88 0.01918 -0.00098 0.00000 -0.00072 -0.00072 0.01846 D89 0.00846 0.00060 0.00000 0.00046 0.00046 0.00892 D90 -3.13375 0.00066 0.00000 0.00051 0.00051 -3.13324 D91 3.13625 0.00065 0.00000 0.00050 0.00050 3.13675 D92 -0.00596 0.00071 0.00000 0.00055 0.00055 -0.00541 D93 0.00372 -0.00121 0.00000 -0.00090 -0.00090 0.00282 D94 -3.13680 -0.00033 0.00000 -0.00025 -0.00026 -3.13705 D95 -3.12462 -0.00127 0.00000 -0.00094 -0.00094 -3.12557 D96 0.01804 -0.00040 0.00000 -0.00030 -0.00030 0.01774 D97 0.01189 0.00087 0.00000 0.00069 0.00069 0.01258 D98 2.09629 0.00148 0.00000 0.00107 0.00107 2.09736 D99 -2.09196 -0.00001 0.00000 0.00006 0.00006 -2.09190 D100 3.13760 0.00093 0.00000 0.00073 0.00073 3.13833 D101 -1.06119 0.00153 0.00000 0.00111 0.00111 -1.06008 D102 1.03375 0.00005 0.00000 0.00010 0.00010 1.03385 D103 1.13455 0.00056 0.00000 0.00022 0.00022 1.13478 D104 -1.96260 0.00046 0.00000 0.00018 0.00018 -1.96242 D105 -0.94008 -0.00049 0.00000 -0.00025 -0.00025 -0.94033 D106 2.24595 -0.00059 0.00000 -0.00029 -0.00029 2.24566 D107 -3.01279 -0.00059 0.00000 -0.00044 -0.00044 -3.01323 D108 0.17324 -0.00069 0.00000 -0.00048 -0.00048 0.17276 D109 0.00443 0.00000 0.00000 -0.00007 -0.00007 0.00437 D110 -3.13854 -0.00040 0.00000 -0.00041 -0.00041 -3.13895 D111 -3.13709 0.00045 0.00000 0.00041 0.00042 -3.13667 D112 0.00312 0.00005 0.00000 0.00007 0.00007 0.00320 D113 3.14155 -0.00083 0.00000 -0.00065 -0.00065 3.14091 D114 -1.04594 -0.00132 0.00000 -0.00100 -0.00100 -1.04694 D115 1.04828 0.00048 0.00000 0.00027 0.00027 1.04856 D116 -1.02172 0.00003 0.00000 -0.00002 -0.00002 -1.02173 D117 1.07398 -0.00047 0.00000 -0.00037 -0.00037 1.07361 D118 -3.11499 0.00134 0.00000 0.00091 0.00091 -3.11408 D119 1.09421 -0.00105 0.00000 -0.00071 -0.00071 1.09351 D120 -3.09328 -0.00154 0.00000 -0.00106 -0.00106 -3.09434 D121 -0.99906 0.00026 0.00000 0.00021 0.00022 -0.99884 D122 -3.14121 0.00068 0.00000 0.00054 0.00054 -3.14067 D123 -1.04829 -0.00018 0.00000 -0.00006 -0.00006 -1.04835 D124 1.04607 0.00086 0.00000 0.00067 0.00067 1.04674 D125 1.01293 0.00001 0.00000 0.00001 0.00001 1.01294 D126 3.10584 -0.00085 0.00000 -0.00059 -0.00059 3.10525 D127 -1.08298 0.00019 0.00000 0.00014 0.00014 -1.08284 D128 -1.08778 0.00057 0.00000 0.00037 0.00037 -1.08741 D129 1.00513 -0.00029 0.00000 -0.00023 -0.00023 1.00490 D130 3.09950 0.00074 0.00000 0.00050 0.00050 3.09999 D131 3.14124 0.00033 0.00000 0.00025 0.00025 3.14149 D132 -1.04728 -0.00064 0.00000 -0.00044 -0.00044 -1.04772 D133 1.04719 0.00122 0.00000 0.00088 0.00088 1.04807 D134 -1.05989 -0.00036 0.00000 -0.00017 -0.00017 -1.06006 D135 1.03478 -0.00133 0.00000 -0.00086 -0.00086 1.03392 D136 3.12925 0.00053 0.00000 0.00046 0.00046 3.12971 D137 1.06363 0.00115 0.00000 0.00079 0.00079 1.06442 D138 -3.12489 0.00018 0.00000 0.00010 0.00010 -3.12479 D139 -1.03042 0.00205 0.00000 0.00142 0.00142 -1.02900 D140 -0.00314 0.00082 0.00000 0.00062 0.00062 -0.00252 D141 3.13789 0.00089 0.00000 0.00070 0.00070 3.13859 D142 3.14009 -0.00014 0.00000 -0.00017 -0.00017 3.13992 D143 -0.00207 -0.00008 0.00000 -0.00008 -0.00008 -0.00216 D144 -3.14067 0.00186 0.00000 0.00135 0.00135 -3.13932 D145 -1.04807 0.00072 0.00000 0.00055 0.00055 -1.04752 D146 1.04702 0.00264 0.00000 0.00191 0.00191 1.04892 D147 1.05561 -0.00079 0.00000 -0.00049 -0.00049 1.05512 D148 -3.13498 -0.00193 0.00000 -0.00129 -0.00129 -3.13627 D149 -1.03989 -0.00001 0.00000 0.00006 0.00006 -1.03982 D150 -1.05590 0.00041 0.00000 0.00025 0.00025 -1.05565 D151 1.03670 -0.00073 0.00000 -0.00055 -0.00055 1.03615 D152 3.13179 0.00119 0.00000 0.00081 0.00081 3.13260 D153 3.14158 -0.00106 0.00000 -0.00081 -0.00081 3.14077 D154 -1.04672 -0.00115 0.00000 -0.00087 -0.00087 -1.04759 D155 1.04710 -0.00019 0.00000 -0.00019 -0.00019 1.04690 D156 -1.02763 -0.00009 0.00000 -0.00003 -0.00003 -1.02766 D157 1.06724 -0.00017 0.00000 -0.00009 -0.00009 1.06716 D158 -3.12212 0.00078 0.00000 0.00059 0.00059 -3.12153 D159 1.07303 -0.00005 0.00000 -0.00004 -0.00004 1.07299 D160 -3.11527 -0.00013 0.00000 -0.00010 -0.00010 -3.11537 D161 -1.02145 0.00083 0.00000 0.00058 0.00058 -1.02088 D162 3.14133 -0.00094 0.00000 -0.00065 -0.00065 3.14068 D163 -1.04833 -0.00195 0.00000 -0.00137 -0.00137 -1.04970 D164 1.04800 -0.00001 0.00000 0.00000 0.00000 1.04800 D165 1.03139 0.00086 0.00000 0.00054 0.00054 1.03193 D166 3.12492 -0.00016 0.00000 -0.00018 -0.00018 3.12474 D167 -1.06193 0.00179 0.00000 0.00119 0.00119 -1.06074 D168 -1.07555 -0.00074 0.00000 -0.00053 -0.00053 -1.07608 D169 1.01798 -0.00176 0.00000 -0.00125 -0.00125 1.01673 D170 3.11431 0.00018 0.00000 0.00012 0.00012 3.11443 D171 -0.01408 0.00135 0.00000 0.00101 0.00101 -0.01307 D172 3.12644 0.00047 0.00000 0.00035 0.00035 3.12679 D173 3.12655 0.00071 0.00000 0.00053 0.00053 3.12708 D174 -0.01612 -0.00017 0.00000 -0.00012 -0.00013 -0.01624 D175 -3.14140 -0.00047 0.00000 -0.00031 -0.00031 3.14148 D176 -1.04575 -0.00145 0.00000 -0.00100 -0.00100 -1.04675 D177 1.04826 0.00088 0.00000 0.00064 0.00064 1.04890 D178 1.08127 0.00015 0.00000 0.00013 0.00013 1.08140 D179 -3.10626 -0.00082 0.00000 -0.00055 -0.00055 -3.10682 D180 -1.01226 0.00151 0.00000 0.00109 0.00109 -1.01117 D181 -1.08072 0.00033 0.00000 0.00021 0.00021 -1.08051 D182 1.01493 -0.00064 0.00000 -0.00047 -0.00048 1.01446 D183 3.10894 0.00169 0.00000 0.00117 0.00117 3.11010 D184 3.14111 -0.00021 0.00000 -0.00017 -0.00017 3.14094 D185 -1.04715 -0.00078 0.00000 -0.00058 -0.00058 -1.04773 D186 1.04611 0.00050 0.00000 0.00033 0.00033 1.04644 D187 -1.06930 -0.00038 0.00000 -0.00027 -0.00027 -1.06957 D188 1.02562 -0.00096 0.00000 -0.00067 -0.00067 1.02495 D189 3.11889 0.00033 0.00000 0.00023 0.00023 3.11912 D190 1.09165 0.00040 0.00000 0.00030 0.00030 1.09195 D191 -3.09661 -0.00018 0.00000 -0.00011 -0.00011 -3.09672 D192 -1.00335 0.00110 0.00000 0.00080 0.00080 -1.00255 D193 3.14088 0.00065 0.00000 0.00046 0.00046 3.14134 D194 -1.04775 -0.00005 0.00000 -0.00003 -0.00003 -1.04778 D195 1.04803 0.00097 0.00000 0.00069 0.00069 1.04872 D196 1.06218 0.00024 0.00000 0.00014 0.00014 1.06232 D197 -3.12645 -0.00046 0.00000 -0.00035 -0.00035 -3.12680 D198 -1.03067 0.00056 0.00000 0.00037 0.00037 -1.03030 D199 -1.08675 -0.00078 0.00000 -0.00054 -0.00054 -1.08729 D200 1.00781 -0.00148 0.00000 -0.00104 -0.00104 1.00677 D201 3.10359 -0.00046 0.00000 -0.00031 -0.00031 3.10327 D202 0.00708 0.00058 0.00000 0.00041 0.00041 0.00749 D203 -3.13591 0.00078 0.00000 0.00054 0.00054 -3.13537 D204 3.10784 0.00039 0.00000 0.00030 0.00030 3.10814 D205 -0.03516 0.00058 0.00000 0.00044 0.00044 -0.03472 D206 3.13453 -0.00064 0.00000 -0.00050 -0.00050 3.13403 D207 -0.00471 -0.00055 0.00000 -0.00042 -0.00042 -0.00513 D208 0.03609 -0.00044 0.00000 -0.00039 -0.00039 0.03570 D209 -3.10315 -0.00034 0.00000 -0.00031 -0.00031 -3.10347 D210 -3.13215 -0.00025 0.00000 -0.00019 -0.00019 -3.13233 D211 0.00984 -0.00022 0.00000 -0.00016 -0.00016 0.00968 D212 0.00804 -0.00006 0.00000 -0.00005 -0.00005 0.00799 D213 -3.13316 -0.00002 0.00000 -0.00003 -0.00003 -3.13318 D214 -3.12441 -0.00023 0.00000 -0.00018 -0.00018 -3.12459 D215 0.01589 -0.00022 0.00000 -0.00016 -0.00016 0.01573 D216 0.01758 -0.00020 0.00000 -0.00016 -0.00016 0.01742 D217 -3.12531 -0.00019 0.00000 -0.00014 -0.00013 -3.12544 D218 3.12863 0.00019 0.00000 0.00011 0.00011 3.12874 D219 -0.01484 0.00023 0.00000 0.00015 0.00015 -0.01469 D220 -0.01426 0.00020 0.00000 0.00013 0.00013 -0.01412 D221 3.12546 0.00024 0.00000 0.00018 0.00018 3.12564 D222 -0.01230 0.00037 0.00000 0.00024 0.00024 -0.01206 D223 3.12695 0.00027 0.00000 0.00016 0.00016 3.12711 D224 3.12742 0.00041 0.00000 0.00029 0.00029 3.12770 D225 -0.01652 0.00032 0.00000 0.00021 0.00021 -0.01631 Item Value Threshold Converged? Maximum Force 0.150150 0.000450 NO RMS Force 0.035643 0.000300 NO Maximum Displacement 0.069252 0.001800 NO RMS Displacement 0.016428 0.001200 NO Predicted change in Energy=-2.051476D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS4 Framework group C1[X(C27H39BN6NiS4)] Deg. of freedom 228 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 -0.926919 -0.842043 0.018237 2 16 0 -2.113013 -0.080676 -1.678387 3 16 0 -4.058993 0.030475 -1.071927 4 16 0 -3.837880 0.999107 0.711307 5 16 0 -2.418360 -0.188119 1.545193 6 7 0 1.420760 -0.075560 1.242084 7 7 0 0.497262 -1.463159 2.652754 8 7 0 1.567462 -0.587803 -1.200394 9 7 0 0.571809 -2.230050 -2.224976 10 7 0 1.018111 1.756332 -0.476526 11 7 0 -0.355449 3.456222 -0.395366 12 5 0 1.877695 0.495870 -0.115516 13 6 0 0.371070 -0.945860 1.396033 14 6 0 2.126468 -0.001890 2.436689 15 1 0 2.901393 0.570105 2.608980 16 6 0 1.554757 -0.852593 3.302042 17 1 0 1.832870 -1.015972 4.225331 18 6 0 -0.259565 -2.597149 3.276376 19 6 0 -1.021115 -3.372791 2.212643 20 1 0 -1.520473 -4.126891 2.646331 21 1 0 -1.670142 -2.764938 1.749536 22 1 0 -0.373917 -3.742993 1.540623 23 6 0 -1.209213 -2.051054 4.338846 24 1 0 -1.714315 -2.810728 4.755912 25 1 0 -0.681038 -1.573201 5.046404 26 1 0 -1.854993 -1.411650 3.915887 27 6 0 0.772085 -3.532059 3.921451 28 1 0 0.297447 -4.304934 4.349855 29 1 0 1.400895 -3.873256 3.218172 30 1 0 1.291352 -3.031918 4.618840 31 6 0 0.434410 -1.333260 -1.204107 32 6 0 2.382269 -0.972100 -2.252270 33 1 0 3.245953 -0.576182 -2.487623 34 6 0 1.766909 -1.982507 -2.883931 35 1 0 2.097317 -2.462794 -3.670168 36 6 0 -0.367051 -3.304766 -2.670874 37 6 0 -1.339527 -3.675557 -1.549920 38 1 0 -1.955984 -4.398337 -1.872596 39 1 0 -0.824231 -4.006432 -0.754643 40 1 0 -1.876254 -2.870398 -1.287930 41 6 0 -1.146705 -2.789706 -3.890495 42 1 0 -1.781566 -3.500059 -4.203177 43 1 0 -1.661740 -1.968149 -3.635586 44 1 0 -0.503955 -2.566254 -4.628106 45 6 0 0.452157 -4.534302 -3.051478 46 1 0 -0.167077 -5.264402 -3.352204 47 1 0 1.081535 -4.303360 -3.797030 48 1 0 0.976640 -4.847495 -2.255904 49 6 0 0.131761 2.407873 0.272999 50 1 0 -0.124477 2.154160 1.182881 51 6 0 1.071978 2.420584 -1.684171 52 1 0 1.628879 2.160326 -2.446226 53 6 0 0.234090 3.479985 -1.641287 54 1 0 0.074983 4.136713 -2.349466 55 6 0 -1.373900 4.444631 0.074930 56 6 0 -1.788696 4.090122 1.490362 57 1 0 -2.471803 4.750297 1.810608 58 1 0 -2.181765 3.167640 1.504739 59 1 0 -0.986226 4.120820 2.092320 60 6 0 -0.725449 5.834975 0.048891 61 1 0 -1.390130 6.517982 0.360303 62 1 0 0.073188 5.843184 0.656257 63 1 0 -0.435191 6.052800 -0.886715 64 6 0 -2.558517 4.366942 -0.885196 65 1 0 -3.263262 5.020372 -0.596832 66 1 0 -2.253811 4.592010 -1.813551 67 1 0 -2.938733 3.438479 -0.873118 68 6 0 3.444561 0.848757 -0.084637 69 6 0 4.381314 -0.192187 0.067951 70 1 0 4.060752 -1.114651 0.146279 71 6 0 5.739880 0.054615 0.108426 72 1 0 6.363374 -0.694182 0.207804 73 6 0 6.220958 1.325825 0.012289 74 1 0 7.186132 1.491805 0.027466 75 6 0 5.328961 2.384374 -0.109030 76 1 0 5.663022 3.303310 -0.168019 77 6 0 3.958148 2.137127 -0.148919 78 1 0 3.340634 2.894400 -0.222359 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0870473 0.0816476 0.0672166 Standard basis: def2TZVPP (5D, 7F) There are 2081 symmetry adapted cartesian basis functions of A symmetry. There are 1832 symmetry adapted basis functions of A symmetry. 1832 basis functions, 2803 primitive gaussians, 2081 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6877.2758333596 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 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= 78. 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= 232903 NPrTT= 650294 LenC2= 181091 LenP2D= 347684. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 110 by ecpmxn. NBasis= 1832 RedAO= T EigKep= 4.74D-06 NBF= 1832 NBsUse= 1832 1.00D-06 EigRej= -1.00D+00 NBFU= 1832 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999847 0.000802 0.000144 -0.017495 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= 73062675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 3460 3040. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1286 321. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.02200 SCF Done: E(RMN15L) = -4505.82951037 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0021 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 232903 NPrTT= 650294 LenC2= 181091 LenP2D= 347684. 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 -0.002527422 -0.000644414 -0.002070627 2 16 0.004936306 0.002450877 -0.008297445 3 16 -0.004229261 -0.007043690 0.003112641 4 16 -0.000858556 -0.005661989 -0.009269446 5 16 -0.000446600 0.010634936 0.010648495 6 7 -0.006351833 0.002271512 0.005263818 7 7 -0.003425061 -0.009340224 0.003621426 8 7 0.001696537 0.006766929 -0.004714673 9 7 -0.002131692 -0.002037051 0.001185198 10 7 0.001615935 -0.004142804 -0.007187295 11 7 -0.007280056 -0.001520915 -0.008417981 12 5 0.001660228 -0.005247946 0.002878957 13 6 0.003532330 0.001419849 -0.000787206 14 6 -0.024099051 -0.079240130 0.038638601 15 1 0.034796158 0.081244939 -0.054921029 16 6 0.027617564 -0.067885980 -0.047775794 17 1 -0.036228916 0.075562276 0.060860976 18 6 0.001737963 0.000029884 0.001029273 19 6 -0.014499746 0.070692552 -0.020150081 20 1 -0.033673988 -0.019636985 0.072285418 21 1 -0.029542182 -0.050469013 -0.056535787 22 1 0.081710943 -0.010070293 0.003402205 23 6 0.074345939 -0.008399440 -0.002181244 24 1 -0.031694114 -0.022741199 0.072561028 25 1 -0.017311525 0.080248914 -0.012232494 26 1 -0.033989965 -0.044000981 -0.059283709 27 6 -0.031284079 -0.040863288 -0.058353980 28 1 -0.031720399 -0.022008143 0.072217833 29 1 0.082183265 -0.010803322 0.000847695 30 1 -0.016439077 0.079104446 -0.010269938 31 6 -0.003309784 -0.003157930 0.006317934 32 6 -0.065671582 -0.047730082 0.042143765 33 1 0.062950032 0.063293439 -0.052113887 34 6 -0.077266204 0.034023172 -0.006833837 35 1 0.087540290 -0.050960303 0.015131113 36 6 -0.007654394 -0.005376746 -0.002679204 37 6 0.064087612 0.007343700 -0.044432610 38 1 -0.000109670 -0.069536734 0.043295937 39 1 -0.002361902 0.064529407 0.051120439 40 1 -0.066780791 0.001535105 -0.047656372 41 6 -0.000289530 0.063094209 0.045840283 42 1 -0.003602723 -0.069800711 0.044855912 43 1 -0.062773029 0.003364546 -0.050469727 44 1 0.071288734 -0.000139761 -0.043504264 45 6 -0.057399981 0.006139107 -0.048954634 46 1 -0.004565305 -0.068084949 0.044048683 47 1 0.071281766 -0.002431435 -0.040447179 48 1 -0.000109709 0.066192096 0.050543189 49 6 0.064212781 -0.032438737 -0.056628401 50 1 -0.071017671 0.037775773 0.066395888 51 6 -0.084109054 0.019329953 0.011013992 52 1 0.103253173 -0.017333760 -0.001698860 53 6 -0.011958241 0.037759057 0.087410504 54 1 0.003844250 -0.041370849 -0.094426588 55 6 -0.000659337 0.001747369 -0.003187987 56 6 0.056144845 -0.025933352 -0.040322714 57 1 -0.072101848 -0.005841538 -0.037732455 58 1 -0.004103884 -0.042461475 0.070879959 59 1 0.013992333 0.080111402 0.016287180 60 6 0.001819643 -0.042647402 0.066876542 61 1 -0.072450205 -0.005439321 -0.038343572 62 1 0.016346516 0.078747350 0.017664341 63 1 0.058421451 -0.029195771 -0.050692054 64 6 0.013987564 0.072645373 0.015180924 65 1 -0.072075678 -0.007663942 -0.037722579 66 1 0.059012496 -0.030281885 -0.050729554 67 1 -0.000491992 -0.043321416 0.070713587 68 6 0.003714035 -0.001334411 0.009452338 69 6 -0.008720710 0.033361947 -0.087354465 70 1 -0.000275308 -0.048673708 0.097688419 71 6 -0.054987480 -0.033888004 -0.043521630 72 1 0.067523853 0.030078462 0.078049269 73 6 -0.062486923 -0.058104170 -0.008974147 74 1 0.069449956 0.078922042 -0.019107869 75 6 -0.000302438 -0.043085552 0.083263162 76 1 -0.000292302 0.049158769 -0.094898556 77 6 0.059338425 0.026011434 0.060830424 78 1 -0.068381730 -0.027599076 -0.078675477 ------------------------------------------------------------------- Cartesian Forces: Max 0.103253173 RMS 0.044604293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109141514 RMS 0.026477021 Search for a local minimum. Step number 2 out of a maximum of 468 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.99D-01 DEPred=-2.05D-01 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0075D-01 Trust test= 9.71D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03285909 RMS(Int)= 0.00013611 Iteration 2 RMS(Cart)= 0.00019977 RMS(Int)= 0.00000591 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16814 0.00501 0.00675 0.00000 0.00675 4.17488 R2 4.21862 0.00288 0.00373 0.00000 0.00374 4.22236 R3 3.58245 0.00417 0.00485 0.00000 0.00485 3.58730 R4 3.57984 0.00268 0.00334 0.00000 0.00333 3.58317 R5 3.85754 0.00485 0.00526 0.00000 0.00525 3.86279 R6 3.85757 0.00123 0.00175 0.00000 0.00175 3.85932 R7 3.83568 0.01186 0.01315 0.00000 0.01315 3.84884 R8 2.91435 0.00742 0.00846 0.00000 0.00846 2.92281 R9 2.59311 0.00147 0.00085 0.00000 0.00084 2.59395 R10 2.62565 0.00062 0.00082 0.00000 0.00082 2.62647 R11 2.57923 0.00443 0.00381 0.00000 0.00380 2.58303 R12 2.61347 0.00898 0.00933 0.00000 0.00933 2.62280 R13 2.83309 0.00269 0.00274 0.00000 0.00274 2.83584 R14 2.95641 0.00064 0.00082 0.00000 0.00081 2.95723 R15 2.56302 0.00635 0.00566 0.00000 0.00565 2.56867 R16 2.61714 0.00257 0.00303 0.00000 0.00303 2.62017 R17 2.58090 0.00619 0.00596 0.00000 0.00596 2.58686 R18 2.62105 0.00545 0.00561 0.00000 0.00561 2.62666 R19 2.82531 0.00344 0.00345 0.00000 0.00345 2.82876 R20 2.96270 0.00603 0.00716 0.00000 0.00716 2.96986 R21 2.51547 0.00806 0.00788 0.00000 0.00789 2.52336 R22 2.60655 0.00106 0.00131 0.00000 0.00131 2.60786 R23 2.52342 0.00831 0.00728 0.00000 0.00727 2.53069 R24 2.60511 0.00642 0.00675 0.00000 0.00674 2.61185 R25 2.82536 0.00239 0.00231 0.00000 0.00231 2.82767 R26 3.03567 0.00721 0.00883 0.00000 0.00883 3.04450 R27 1.84901 0.10372 0.10848 0.00000 0.10848 1.95749 R28 2.53490 0.01832 0.01889 0.00000 0.01890 2.55380 R29 1.84817 0.10327 0.10810 0.00000 0.10810 1.95627 R30 2.87406 0.00978 0.01235 0.00000 0.01235 2.88641 R31 2.88386 0.00931 0.01156 0.00000 0.01156 2.89542 R32 2.89965 0.00737 0.00910 0.00000 0.00910 2.90876 R33 1.89549 0.08209 0.08719 0.00000 0.08719 1.98268 R34 1.89462 0.08123 0.08632 0.00000 0.08632 1.98095 R35 1.89682 0.08239 0.08768 0.00000 0.08768 1.98451 R36 1.89555 0.08237 0.08751 0.00000 0.08751 1.98307 R37 1.89722 0.08299 0.08819 0.00000 0.08819 1.98542 R38 1.89422 0.08126 0.08639 0.00000 0.08639 1.98062 R39 1.89552 0.08188 0.08701 0.00000 0.08701 1.98253 R40 1.89578 0.08289 0.08804 0.00000 0.08804 1.98382 R41 1.89551 0.08133 0.08664 0.00000 0.08664 1.98215 R42 1.84971 0.10303 0.10781 0.00000 0.10781 1.95752 R43 2.53434 0.02077 0.02120 0.00000 0.02121 2.55554 R44 1.84963 0.10213 0.10708 0.00000 0.10708 1.95671 R45 2.89056 0.00554 0.00723 0.00000 0.00723 2.89779 R46 2.90343 0.00485 0.00631 0.00000 0.00631 2.90974 R47 2.88313 0.01039 0.01259 0.00000 0.01259 2.89572 R48 1.89590 0.08187 0.08698 0.00000 0.08698 1.98289 R49 1.89677 0.08235 0.08772 0.00000 0.08772 1.98449 R50 1.89444 0.08199 0.08701 0.00000 0.08701 1.98145 R51 1.89484 0.08304 0.08818 0.00000 0.08818 1.98302 R52 1.89463 0.08061 0.08563 0.00000 0.08563 1.98025 R53 1.89645 0.08351 0.08870 0.00000 0.08870 1.98515 R54 1.89627 0.08121 0.08633 0.00000 0.08633 1.98260 R55 1.89473 0.08187 0.08719 0.00000 0.08719 1.98191 R56 1.89549 0.08327 0.08842 0.00000 0.08842 1.98391 R57 1.84953 0.10429 0.10932 0.00000 0.10932 1.95885 R58 1.85019 0.10429 0.10914 0.00000 0.10914 1.95933 R59 2.55374 0.01764 0.01812 0.00000 0.01812 2.57186 R60 1.84974 0.10276 0.10763 0.00000 0.10763 1.95737 R61 2.86665 0.01197 0.01472 0.00000 0.01472 2.88137 R62 2.89950 0.00476 0.00613 0.00000 0.00613 2.90562 R63 2.88528 0.00877 0.01073 0.00000 0.01073 2.89601 R64 1.89447 0.08158 0.08665 0.00000 0.08665 1.98112 R65 1.89509 0.08268 0.08808 0.00000 0.08808 1.98317 R66 1.89657 0.08289 0.08806 0.00000 0.08806 1.98463 R67 1.89471 0.08214 0.08728 0.00000 0.08728 1.98199 R68 1.89612 0.08234 0.08750 0.00000 0.08750 1.98362 R69 1.89638 0.08264 0.08793 0.00000 0.08793 1.98431 R70 1.89613 0.08170 0.08686 0.00000 0.08686 1.98299 R71 1.89477 0.08348 0.08870 0.00000 0.08870 1.98347 R72 1.89610 0.08293 0.08819 0.00000 0.08819 1.98429 R73 2.66200 0.00679 0.00782 0.00000 0.00782 2.66982 R74 2.62379 0.02150 0.02310 0.00000 0.02309 2.64689 R75 1.85139 0.10914 0.11361 0.00000 0.11361 1.96500 R76 2.61046 0.01843 0.02004 0.00000 0.02005 2.63050 R77 1.85089 0.10750 0.11194 0.00000 0.11194 1.96283 R78 2.57492 0.04108 0.04273 0.00000 0.04274 2.61766 R79 1.85091 0.10685 0.11129 0.00000 0.11129 1.96220 R80 2.62591 0.01224 0.01395 0.00000 0.01395 2.63986 R81 1.85108 0.10687 0.11136 0.00000 0.11136 1.96245 R82 2.63334 0.01185 0.01262 0.00000 0.01261 2.64595 R83 1.85172 0.10782 0.11231 0.00000 0.11231 1.96402 A1 1.63660 0.00250 0.00289 0.00000 0.00289 1.63949 A2 2.81187 -0.00139 -0.00226 0.00000 -0.00227 2.80960 A3 1.55040 -0.00139 -0.00141 0.00000 -0.00140 1.54901 A4 1.54715 -0.00255 -0.00304 0.00000 -0.00304 1.54411 A5 1.53352 0.00195 0.00210 0.00000 0.00210 1.53562 A6 1.87853 0.00096 0.00092 0.00000 0.00091 1.87944 A7 1.75393 -0.00492 -0.00651 0.00000 -0.00652 1.74740 A8 1.72854 0.00497 0.00619 0.00000 0.00618 1.73473 A9 1.93645 -0.00657 -0.00827 0.00000 -0.00825 1.92820 A10 2.16568 -0.00093 -0.00156 0.00000 -0.00156 2.16412 A11 2.19781 -0.00339 -0.00326 0.00000 -0.00325 2.19456 A12 1.90255 0.00430 0.00481 0.00000 0.00481 1.90736 A13 1.91309 -0.00041 -0.00048 0.00000 -0.00048 1.91262 A14 2.24339 0.00299 0.00382 0.00000 0.00382 2.24720 A15 2.12310 -0.00265 -0.00345 0.00000 -0.00345 2.11965 A16 2.15110 -0.00012 -0.00045 0.00000 -0.00045 2.15064 A17 2.21708 -0.00126 -0.00094 0.00000 -0.00093 2.21615 A18 1.91443 0.00140 0.00141 0.00000 0.00140 1.91583 A19 1.90140 0.00163 0.00196 0.00000 0.00196 1.90336 A20 2.25461 0.00216 0.00323 0.00000 0.00323 2.25784 A21 2.12666 -0.00375 -0.00512 0.00000 -0.00513 2.12154 A22 2.25098 -0.00367 -0.00546 0.00000 -0.00547 2.24551 A23 2.17410 -0.00233 -0.00213 0.00000 -0.00213 2.17197 A24 1.85801 0.00600 0.00759 0.00000 0.00760 1.86561 A25 1.88585 -0.00130 -0.00140 0.00000 -0.00141 1.88443 A26 2.22699 0.00173 0.00148 0.00000 0.00149 2.22848 A27 2.17026 -0.00043 -0.00008 0.00000 -0.00007 2.17019 A28 1.87028 0.00089 0.00120 0.00000 0.00120 1.87149 A29 1.91575 -0.00059 -0.00154 0.00000 -0.00155 1.91420 A30 1.93207 0.00018 0.00048 0.00000 0.00048 1.93256 A31 1.86345 0.00062 0.00075 0.00000 0.00075 1.86420 A32 1.93790 -0.00088 -0.00134 0.00000 -0.00134 1.93656 A33 1.94185 -0.00018 0.00046 0.00000 0.00046 1.94230 A34 1.99050 -0.00242 -0.00339 0.00000 -0.00339 1.98710 A35 2.42379 0.00077 0.00155 0.00000 0.00156 2.42535 A36 1.84726 0.00168 0.00184 0.00000 0.00184 1.84910 A37 2.19524 -0.00628 -0.00840 0.00000 -0.00840 2.18684 A38 1.88026 -0.00276 -0.00348 0.00000 -0.00348 1.87679 A39 2.20768 0.00904 0.01188 0.00000 0.01188 2.21956 A40 1.87864 -0.00280 -0.00268 0.00000 -0.00267 1.87597 A41 2.19802 -0.00582 -0.00831 0.00000 -0.00831 2.18971 A42 2.20652 0.00862 0.01099 0.00000 0.01099 2.21750 A43 1.92580 -0.00055 -0.00064 0.00000 -0.00064 1.92516 A44 1.91035 -0.00035 -0.00036 0.00000 -0.00036 1.90999 A45 1.87164 0.00116 0.00094 0.00000 0.00094 1.87258 A46 1.93676 0.00248 0.00322 0.00000 0.00322 1.93997 A47 1.89648 -0.00119 -0.00111 0.00000 -0.00111 1.89537 A48 1.92167 -0.00161 -0.00216 0.00000 -0.00216 1.91952 A49 1.90741 -0.00466 -0.00670 0.00000 -0.00669 1.90072 A50 1.91560 0.00608 0.00761 0.00000 0.00761 1.92321 A51 1.91081 0.00095 0.00129 0.00000 0.00128 1.91209 A52 1.91054 -0.00101 -0.00101 0.00000 -0.00099 1.90955 A53 1.91048 0.00076 0.00119 0.00000 0.00119 1.91167 A54 1.90896 -0.00213 -0.00238 0.00000 -0.00240 1.90656 A55 1.90902 -0.00182 -0.00289 0.00000 -0.00289 1.90613 A56 1.91093 0.00141 0.00167 0.00000 0.00167 1.91260 A57 1.91282 0.00217 0.00238 0.00000 0.00238 1.91521 A58 1.90959 -0.00052 -0.00038 0.00000 -0.00038 1.90921 A59 1.91148 -0.00027 0.00005 0.00000 0.00005 1.91153 A60 1.90996 -0.00098 -0.00084 0.00000 -0.00085 1.90911 A61 1.90803 -0.00334 -0.00489 0.00000 -0.00488 1.90315 A62 1.91126 0.00095 0.00086 0.00000 0.00085 1.91211 A63 1.91404 0.00531 0.00632 0.00000 0.00632 1.92036 A64 1.91128 0.00040 0.00089 0.00000 0.00089 1.91217 A65 1.90944 -0.00170 -0.00174 0.00000 -0.00173 1.90771 A66 1.90975 -0.00162 -0.00144 0.00000 -0.00146 1.90829 A67 2.04435 -0.00334 -0.00439 0.00000 -0.00439 2.03995 A68 2.38164 0.00194 0.00286 0.00000 0.00287 2.38451 A69 1.85345 0.00138 0.00150 0.00000 0.00149 1.85494 A70 2.20126 -0.00717 -0.00968 0.00000 -0.00968 2.19157 A71 1.87217 -0.00098 -0.00097 0.00000 -0.00097 1.87121 A72 2.20976 0.00815 0.01065 0.00000 0.01065 2.22040 A73 1.88184 -0.00344 -0.00393 0.00000 -0.00392 1.87792 A74 2.19558 -0.00536 -0.00765 0.00000 -0.00765 2.18793 A75 2.20576 0.00880 0.01157 0.00000 0.01157 2.21733 A76 1.93363 -0.00097 -0.00132 0.00000 -0.00133 1.93230 A77 1.89065 0.00119 0.00195 0.00000 0.00195 1.89260 A78 1.89285 -0.00016 -0.00096 0.00000 -0.00096 1.89189 A79 1.91811 0.00234 0.00326 0.00000 0.00326 1.92137 A80 1.90586 -0.00055 -0.00032 0.00000 -0.00032 1.90554 A81 1.92261 -0.00191 -0.00269 0.00000 -0.00269 1.91992 A82 1.90666 -0.00484 -0.00704 0.00000 -0.00703 1.89963 A83 1.91151 0.00178 0.00216 0.00000 0.00215 1.91366 A84 1.91475 0.00449 0.00559 0.00000 0.00558 1.92033 A85 1.91006 0.00061 0.00112 0.00000 0.00112 1.91118 A86 1.91102 -0.00039 -0.00016 0.00000 -0.00015 1.91087 A87 1.90981 -0.00166 -0.00168 0.00000 -0.00170 1.90811 A88 1.90851 -0.00165 -0.00268 0.00000 -0.00268 1.90583 A89 1.91086 0.00119 0.00114 0.00000 0.00114 1.91200 A90 1.91036 0.00100 0.00098 0.00000 0.00098 1.91134 A91 1.91192 0.00019 0.00068 0.00000 0.00068 1.91260 A92 1.91140 -0.00040 -0.00016 0.00000 -0.00016 1.91124 A93 1.91074 -0.00034 0.00004 0.00000 0.00004 1.91078 A94 1.90685 -0.00337 -0.00488 0.00000 -0.00488 1.90197 A95 1.91444 0.00550 0.00661 0.00000 0.00661 1.92105 A96 1.91190 0.00157 0.00175 0.00000 0.00174 1.91365 A97 1.90933 -0.00187 -0.00202 0.00000 -0.00201 1.90732 A98 1.91048 0.00015 0.00050 0.00000 0.00050 1.91099 A99 1.91078 -0.00199 -0.00197 0.00000 -0.00199 1.90879 A100 1.92345 -0.00132 -0.00183 0.00000 -0.00183 1.92161 A101 2.17841 -0.00010 0.00017 0.00000 0.00017 2.17858 A102 2.18133 0.00141 0.00166 0.00000 0.00166 2.18299 A103 2.18421 -0.00589 -0.00754 0.00000 -0.00754 2.17666 A104 1.90237 -0.00563 -0.00767 0.00000 -0.00766 1.89471 A105 2.19661 0.01152 0.01521 0.00000 0.01520 2.21181 A106 1.85492 0.00226 0.00333 0.00000 0.00332 1.85825 A107 2.20922 -0.00957 -0.01274 0.00000 -0.01274 2.19648 A108 2.21904 0.00730 0.00941 0.00000 0.00941 2.22846 A109 1.90209 0.00005 -0.00014 0.00000 -0.00014 1.90196 A110 1.88160 -0.00082 -0.00130 0.00000 -0.00130 1.88030 A111 1.87242 0.00041 0.00050 0.00000 0.00049 1.87291 A112 1.92107 0.00065 0.00131 0.00000 0.00131 1.92238 A113 1.94197 0.00057 0.00088 0.00000 0.00088 1.94285 A114 1.94264 -0.00091 -0.00133 0.00000 -0.00133 1.94131 A115 1.90762 -0.00341 -0.00497 0.00000 -0.00496 1.90266 A116 1.91296 0.00369 0.00459 0.00000 0.00459 1.91754 A117 1.91119 0.00290 0.00370 0.00000 0.00369 1.91488 A118 1.91145 -0.00085 -0.00093 0.00000 -0.00092 1.91053 A119 1.91037 -0.00085 -0.00093 0.00000 -0.00092 1.90945 A120 1.91021 -0.00148 -0.00147 0.00000 -0.00149 1.90872 A121 1.90905 -0.00254 -0.00396 0.00000 -0.00395 1.90509 A122 1.91084 0.00109 0.00101 0.00000 0.00100 1.91184 A123 1.91214 0.00299 0.00357 0.00000 0.00357 1.91570 A124 1.91142 0.00029 0.00081 0.00000 0.00081 1.91223 A125 1.91076 -0.00078 -0.00062 0.00000 -0.00061 1.91015 A126 1.90960 -0.00104 -0.00081 0.00000 -0.00081 1.90878 A127 1.90825 -0.00169 -0.00265 0.00000 -0.00265 1.90560 A128 1.91243 0.00247 0.00294 0.00000 0.00294 1.91537 A129 1.91083 0.00082 0.00062 0.00000 0.00061 1.91145 A130 1.91066 -0.00099 -0.00094 0.00000 -0.00094 1.90972 A131 1.91027 0.00022 0.00064 0.00000 0.00064 1.91092 A132 1.91135 -0.00083 -0.00060 0.00000 -0.00061 1.91075 A133 2.08102 -0.00362 -0.00449 0.00000 -0.00448 2.07654 A134 2.16971 -0.00293 -0.00390 0.00000 -0.00390 2.16581 A135 2.03166 0.00655 0.00839 0.00000 0.00838 2.04004 A136 2.07928 0.00071 0.00132 0.00000 0.00132 2.08060 A137 2.12369 -0.00216 -0.00356 0.00000 -0.00356 2.12013 A138 2.08022 0.00145 0.00224 0.00000 0.00224 2.08245 A139 2.08569 0.00117 0.00050 0.00000 0.00049 2.08618 A140 2.10812 -0.00394 -0.00397 0.00000 -0.00396 2.10416 A141 2.08937 0.00278 0.00348 0.00000 0.00347 2.09284 A142 2.10008 0.00101 0.00125 0.00000 0.00124 2.10132 A143 2.08313 -0.00038 0.00043 0.00000 0.00043 2.08357 A144 2.09997 -0.00063 -0.00167 0.00000 -0.00168 2.09829 A145 2.09553 0.00070 0.00126 0.00000 0.00126 2.09679 A146 2.09302 -0.00036 -0.00082 0.00000 -0.00083 2.09219 A147 2.09463 -0.00035 -0.00044 0.00000 -0.00044 2.09420 A148 2.12609 0.00030 -0.00042 0.00000 -0.00044 2.12565 A149 2.07999 0.00133 0.00232 0.00000 0.00233 2.08232 A150 2.07711 -0.00163 -0.00190 0.00000 -0.00189 2.07521 A151 3.18701 0.00112 0.00148 0.00000 0.00149 3.18850 A152 3.08564 0.00161 0.00176 0.00000 0.00175 3.08739 D1 -0.39980 -0.00220 -0.00325 0.00000 -0.00326 -0.40306 D2 -2.09027 -0.00107 -0.00136 0.00000 -0.00136 -2.09164 D3 2.79774 -0.00381 -0.00501 0.00000 -0.00501 2.79273 D4 -0.17582 0.00131 0.00155 0.00000 0.00155 -0.17426 D5 2.63841 -0.00013 -0.00080 0.00000 -0.00080 2.63761 D6 -0.33333 0.00056 0.00103 0.00000 0.00103 -0.33229 D7 2.54462 0.00085 0.00107 0.00000 0.00107 2.54569 D8 -2.03857 0.00079 0.00183 0.00000 0.00183 -2.03674 D9 0.83937 0.00109 0.00188 0.00000 0.00187 0.84125 D10 1.06461 0.00277 0.00412 0.00000 0.00412 1.06873 D11 -2.34064 0.00306 0.00416 0.00000 0.00416 -2.33647 D12 1.88019 -0.00396 -0.00640 0.00000 -0.00640 1.87379 D13 -1.15304 -0.00381 -0.00592 0.00000 -0.00592 -1.15896 D14 -0.93671 -0.00245 -0.00398 0.00000 -0.00398 -0.94069 D15 2.31325 -0.00231 -0.00350 0.00000 -0.00350 2.30975 D16 0.84559 0.00157 0.00264 0.00000 0.00262 0.84820 D17 -0.89807 -0.00299 -0.00465 0.00000 -0.00466 -0.90273 D18 0.67453 0.00203 0.00305 0.00000 0.00307 0.67760 D19 -0.54049 -0.00116 -0.00224 0.00000 -0.00224 -0.54272 D20 1.47678 -0.00024 -0.00149 0.00000 -0.00149 1.47529 D21 -2.65606 -0.00076 -0.00164 0.00000 -0.00164 -2.65770 D22 2.38107 -0.00079 -0.00169 0.00000 -0.00168 2.37939 D23 -1.88486 0.00013 -0.00093 0.00000 -0.00093 -1.88579 D24 0.26549 -0.00038 -0.00109 0.00000 -0.00109 0.26441 D25 -0.43603 -0.00016 -0.00012 0.00000 -0.00012 -0.43615 D26 2.88469 -0.00043 -0.00038 0.00000 -0.00037 2.88432 D27 2.89361 0.00027 0.00017 0.00000 0.00017 2.89379 D28 -0.06885 -0.00000 -0.00009 0.00000 -0.00008 -0.06893 D29 0.23254 -0.00053 -0.00088 0.00000 -0.00087 0.23167 D30 -2.90850 -0.00007 0.00008 0.00000 0.00008 -2.90843 D31 -3.10143 -0.00061 -0.00092 0.00000 -0.00092 -3.10235 D32 0.04071 -0.00016 0.00003 0.00000 0.00003 0.04074 D33 -2.81965 0.00000 0.00027 0.00000 0.00027 -2.81938 D34 0.07197 -0.00012 -0.00021 0.00000 -0.00021 0.07176 D35 0.41320 0.00111 0.00188 0.00000 0.00188 0.41508 D36 -2.97837 0.00099 0.00140 0.00000 0.00140 -2.97697 D37 -0.04837 0.00010 0.00031 0.00000 0.00031 -0.04806 D38 3.09494 0.00057 0.00098 0.00000 0.00097 3.09591 D39 3.00940 -0.00057 -0.00074 0.00000 -0.00073 3.00867 D40 -0.13048 -0.00011 -0.00007 0.00000 -0.00007 -0.13055 D41 0.23336 -0.00011 -0.00040 0.00000 -0.00040 0.23296 D42 -1.90278 -0.00262 -0.00377 0.00000 -0.00377 -1.90655 D43 2.29606 -0.00116 -0.00153 0.00000 -0.00153 2.29452 D44 -2.80723 0.00096 0.00118 0.00000 0.00118 -2.80604 D45 1.33982 -0.00154 -0.00219 0.00000 -0.00218 1.33764 D46 -0.74453 -0.00009 0.00005 0.00000 0.00005 -0.74448 D47 0.70125 0.00126 0.00223 0.00000 0.00222 0.70347 D48 -1.35053 0.00118 0.00303 0.00000 0.00303 -1.34750 D49 2.81314 0.00152 0.00278 0.00000 0.00278 2.81593 D50 -2.39990 0.00082 0.00156 0.00000 0.00155 -2.39834 D51 1.83151 0.00075 0.00237 0.00000 0.00236 1.83387 D52 -0.28800 0.00109 0.00212 0.00000 0.00211 -0.28589 D53 0.16133 0.00016 0.00059 0.00000 0.00058 0.16191 D54 -3.05793 0.00019 0.00045 0.00000 0.00044 -3.05748 D55 -3.01456 0.00048 0.00111 0.00000 0.00111 -3.01345 D56 0.04937 0.00050 0.00097 0.00000 0.00097 0.05034 D57 -0.06632 0.00053 0.00081 0.00000 0.00080 -0.06552 D58 3.07611 -0.00033 -0.00078 0.00000 -0.00078 3.07534 D59 3.11120 0.00016 0.00025 0.00000 0.00023 3.11143 D60 -0.02956 -0.00070 -0.00135 0.00000 -0.00134 -0.03090 D61 2.99061 -0.00044 -0.00095 0.00000 -0.00094 2.98967 D62 -0.05059 -0.00010 -0.00023 0.00000 -0.00022 -0.05081 D63 -0.11667 -0.00160 -0.00287 0.00000 -0.00287 -0.11954 D64 3.12531 -0.00126 -0.00215 0.00000 -0.00216 3.12316 D65 0.03339 -0.00043 -0.00071 0.00000 -0.00071 0.03268 D66 -3.10773 -0.00051 -0.00089 0.00000 -0.00089 -3.10862 D67 -3.13952 0.00076 0.00123 0.00000 0.00123 -3.13829 D68 0.00255 0.00068 0.00105 0.00000 0.00104 0.00360 D69 -0.36566 0.00085 0.00145 0.00000 0.00145 -0.36421 D70 1.73947 0.00390 0.00590 0.00000 0.00590 1.74538 D71 -2.45714 0.00220 0.00325 0.00000 0.00324 -2.45389 D72 2.81414 -0.00055 -0.00084 0.00000 -0.00084 2.81331 D73 -1.36391 0.00250 0.00361 0.00000 0.00361 -1.36030 D74 0.72267 0.00080 0.00096 0.00000 0.00096 0.72362 D75 0.14222 0.00072 0.00095 0.00000 0.00096 0.14318 D76 2.16381 0.00181 0.00199 0.00000 0.00200 2.16581 D77 -2.00237 0.00103 0.00110 0.00000 0.00111 -2.00126 D78 -3.01632 0.00063 0.00121 0.00000 0.00121 -3.01511 D79 -0.99472 0.00172 0.00225 0.00000 0.00224 -0.99248 D80 1.12228 0.00094 0.00136 0.00000 0.00136 1.12364 D81 3.11030 -0.00021 0.00036 0.00000 0.00036 3.11067 D82 -0.03072 -0.00005 0.00026 0.00000 0.00026 -0.03046 D83 -0.01674 -0.00009 0.00020 0.00000 0.00020 -0.01654 D84 3.12542 0.00008 0.00010 0.00000 0.00011 3.12552 D85 0.03362 -0.00023 -0.00063 0.00000 -0.00064 0.03298 D86 -3.10940 -0.00067 -0.00155 0.00000 -0.00155 -3.11095 D87 -3.12171 -0.00036 -0.00052 0.00000 -0.00053 -3.12224 D88 0.01846 -0.00081 -0.00144 0.00000 -0.00144 0.01702 D89 0.00892 0.00080 0.00092 0.00000 0.00092 0.00984 D90 -3.13324 0.00063 0.00102 0.00000 0.00102 -3.13222 D91 3.13675 0.00093 0.00100 0.00000 0.00099 3.13774 D92 -0.00541 0.00077 0.00109 0.00000 0.00109 -0.00432 D93 0.00282 -0.00129 -0.00180 0.00000 -0.00181 0.00102 D94 -3.13705 -0.00034 -0.00051 0.00000 -0.00053 -3.13759 D95 -3.12557 -0.00145 -0.00189 0.00000 -0.00189 -3.12745 D96 0.01774 -0.00049 -0.00060 0.00000 -0.00061 0.01713 D97 0.01258 0.00100 0.00139 0.00000 0.00139 0.01398 D98 2.09736 0.00134 0.00213 0.00000 0.00214 2.09949 D99 -2.09190 0.00005 0.00012 0.00000 0.00013 -2.09177 D100 3.13833 0.00115 0.00147 0.00000 0.00147 3.13980 D101 -1.06008 0.00150 0.00221 0.00000 0.00221 -1.05787 D102 1.03385 0.00020 0.00020 0.00000 0.00020 1.03405 D103 1.13478 0.00022 0.00044 0.00000 0.00045 1.13522 D104 -1.96242 0.00021 0.00037 0.00000 0.00037 -1.96205 D105 -0.94033 -0.00044 -0.00051 0.00000 -0.00051 -0.94084 D106 2.24566 -0.00045 -0.00058 0.00000 -0.00059 2.24507 D107 -3.01323 -0.00054 -0.00087 0.00000 -0.00087 -3.01410 D108 0.17276 -0.00054 -0.00095 0.00000 -0.00095 0.17181 D109 0.00437 0.00010 -0.00013 0.00000 -0.00013 0.00424 D110 -3.13895 -0.00039 -0.00082 0.00000 -0.00083 -3.13978 D111 -3.13667 0.00057 0.00083 0.00000 0.00085 -3.13582 D112 0.00320 0.00008 0.00014 0.00000 0.00015 0.00334 D113 3.14091 -0.00080 -0.00130 0.00000 -0.00129 3.13961 D114 -1.04694 -0.00119 -0.00200 0.00000 -0.00202 -1.04895 D115 1.04856 0.00053 0.00055 0.00000 0.00055 1.04911 D116 -1.02173 0.00005 -0.00003 0.00000 -0.00002 -1.02175 D117 1.07361 -0.00035 -0.00074 0.00000 -0.00075 1.07286 D118 -3.11408 0.00137 0.00182 0.00000 0.00182 -3.11226 D119 1.09351 -0.00118 -0.00141 0.00000 -0.00141 1.09210 D120 -3.09434 -0.00157 -0.00212 0.00000 -0.00213 -3.09647 D121 -0.99884 0.00015 0.00043 0.00000 0.00044 -0.99840 D122 -3.14067 0.00060 0.00109 0.00000 0.00109 -3.13958 D123 -1.04835 -0.00028 -0.00012 0.00000 -0.00012 -1.04848 D124 1.04674 0.00072 0.00134 0.00000 0.00134 1.04808 D125 1.01294 -0.00010 0.00002 0.00000 0.00002 1.01296 D126 3.10525 -0.00098 -0.00119 0.00000 -0.00119 3.10406 D127 -1.08284 0.00002 0.00027 0.00000 0.00027 -1.08257 D128 -1.08741 0.00085 0.00074 0.00000 0.00074 -1.08667 D129 1.00490 -0.00003 -0.00047 0.00000 -0.00047 1.00443 D130 3.09999 0.00097 0.00100 0.00000 0.00100 3.10099 D131 3.14149 0.00042 0.00050 0.00000 0.00049 -3.14120 D132 -1.04772 -0.00055 -0.00088 0.00000 -0.00089 -1.04860 D133 1.04807 0.00132 0.00176 0.00000 0.00177 1.04984 D134 -1.06006 -0.00023 -0.00034 0.00000 -0.00034 -1.06040 D135 1.03392 -0.00120 -0.00172 0.00000 -0.00172 1.03220 D136 3.12971 0.00067 0.00093 0.00000 0.00093 3.13065 D137 1.06442 0.00106 0.00158 0.00000 0.00157 1.06599 D138 -3.12479 0.00009 0.00020 0.00000 0.00020 -3.12459 D139 -1.02900 0.00195 0.00284 0.00000 0.00285 -1.02615 D140 -0.00252 0.00068 0.00123 0.00000 0.00123 -0.00129 D141 3.13859 0.00075 0.00141 0.00000 0.00141 3.14000 D142 3.13992 -0.00018 -0.00034 0.00000 -0.00036 3.13955 D143 -0.00216 -0.00010 -0.00017 0.00000 -0.00018 -0.00234 D144 -3.13932 0.00167 0.00271 0.00000 0.00270 -3.13662 D145 -1.04752 0.00055 0.00110 0.00000 0.00109 -1.04643 D146 1.04892 0.00238 0.00381 0.00000 0.00382 1.05275 D147 1.05512 -0.00070 -0.00098 0.00000 -0.00098 1.05413 D148 -3.13627 -0.00183 -0.00258 0.00000 -0.00259 -3.13886 D149 -1.03982 0.00001 0.00013 0.00000 0.00014 -1.03968 D150 -1.05565 0.00054 0.00051 0.00000 0.00050 -1.05515 D151 1.03615 -0.00059 -0.00110 0.00000 -0.00110 1.03505 D152 3.13260 0.00125 0.00162 0.00000 0.00163 3.13422 D153 3.14077 -0.00095 -0.00162 0.00000 -0.00163 3.13914 D154 -1.04759 -0.00099 -0.00174 0.00000 -0.00174 -1.04934 D155 1.04690 -0.00006 -0.00039 0.00000 -0.00039 1.04651 D156 -1.02766 0.00003 -0.00006 0.00000 -0.00005 -1.02771 D157 1.06716 -0.00001 -0.00017 0.00000 -0.00017 1.06699 D158 -3.12153 0.00092 0.00118 0.00000 0.00119 -3.12034 D159 1.07299 -0.00037 -0.00008 0.00000 -0.00008 1.07291 D160 -3.11537 -0.00041 -0.00019 0.00000 -0.00020 -3.11557 D161 -1.02088 0.00052 0.00116 0.00000 0.00116 -1.01972 D162 3.14068 -0.00093 -0.00129 0.00000 -0.00129 3.13938 D163 -1.04970 -0.00195 -0.00274 0.00000 -0.00275 -1.05245 D164 1.04800 -0.00001 0.00001 0.00000 0.00001 1.04802 D165 1.03193 0.00066 0.00108 0.00000 0.00109 1.03302 D166 3.12474 -0.00035 -0.00036 0.00000 -0.00036 3.12438 D167 -1.06074 0.00158 0.00239 0.00000 0.00239 -1.05835 D168 -1.07608 -0.00069 -0.00106 0.00000 -0.00105 -1.07714 D169 1.01673 -0.00170 -0.00250 0.00000 -0.00251 1.01422 D170 3.11443 0.00023 0.00024 0.00000 0.00025 3.11468 D171 -0.01307 0.00131 0.00201 0.00000 0.00201 -0.01106 D172 3.12679 0.00032 0.00070 0.00000 0.00068 3.12747 D173 3.12708 0.00084 0.00107 0.00000 0.00106 3.12814 D174 -0.01624 -0.00015 -0.00025 0.00000 -0.00027 -0.01652 D175 3.14148 -0.00050 -0.00062 0.00000 -0.00062 3.14085 D176 -1.04675 -0.00138 -0.00200 0.00000 -0.00201 -1.04875 D177 1.04890 0.00086 0.00129 0.00000 0.00130 1.05020 D178 1.08140 0.00008 0.00027 0.00000 0.00027 1.08167 D179 -3.10682 -0.00081 -0.00111 0.00000 -0.00112 -3.10793 D180 -1.01117 0.00144 0.00218 0.00000 0.00219 -1.00898 D181 -1.08051 0.00038 0.00042 0.00000 0.00042 -1.08008 D182 1.01446 -0.00050 -0.00095 0.00000 -0.00096 1.01350 D183 3.11010 0.00174 0.00234 0.00000 0.00235 3.11245 D184 3.14094 -0.00021 -0.00034 0.00000 -0.00034 3.14060 D185 -1.04773 -0.00075 -0.00116 0.00000 -0.00116 -1.04889 D186 1.04644 0.00048 0.00066 0.00000 0.00066 1.04710 D187 -1.06957 -0.00026 -0.00053 0.00000 -0.00053 -1.07010 D188 1.02495 -0.00080 -0.00135 0.00000 -0.00135 1.02360 D189 3.11912 0.00043 0.00046 0.00000 0.00047 3.11958 D190 1.09195 0.00029 0.00060 0.00000 0.00059 1.09254 D191 -3.09672 -0.00024 -0.00022 0.00000 -0.00022 -3.09694 D192 -1.00255 0.00099 0.00159 0.00000 0.00160 -1.00096 D193 3.14134 0.00067 0.00092 0.00000 0.00093 -3.14092 D194 -1.04778 -0.00007 -0.00006 0.00000 -0.00006 -1.04785 D195 1.04872 0.00094 0.00138 0.00000 0.00138 1.05010 D196 1.06232 0.00003 0.00028 0.00000 0.00028 1.06260 D197 -3.12680 -0.00071 -0.00071 0.00000 -0.00071 -3.12751 D198 -1.03030 0.00029 0.00074 0.00000 0.00074 -1.02956 D199 -1.08729 -0.00057 -0.00109 0.00000 -0.00108 -1.08838 D200 1.00677 -0.00131 -0.00207 0.00000 -0.00207 1.00470 D201 3.10327 -0.00030 -0.00063 0.00000 -0.00063 3.10265 D202 0.00749 0.00055 0.00081 0.00000 0.00081 0.00830 D203 -3.13537 0.00074 0.00108 0.00000 0.00108 -3.13429 D204 3.10814 0.00035 0.00060 0.00000 0.00060 3.10875 D205 -0.03472 0.00054 0.00088 0.00000 0.00087 -0.03384 D206 3.13403 -0.00066 -0.00100 0.00000 -0.00100 3.13303 D207 -0.00513 -0.00056 -0.00084 0.00000 -0.00084 -0.00597 D208 0.03570 -0.00044 -0.00079 0.00000 -0.00079 0.03491 D209 -3.10347 -0.00034 -0.00063 0.00000 -0.00063 -3.10410 D210 -3.13233 -0.00024 -0.00037 0.00000 -0.00037 -3.13271 D211 0.00968 -0.00020 -0.00033 0.00000 -0.00033 0.00935 D212 0.00799 -0.00005 -0.00010 0.00000 -0.00010 0.00789 D213 -3.13318 -0.00001 -0.00005 0.00000 -0.00006 -3.13324 D214 -3.12459 -0.00023 -0.00037 0.00000 -0.00037 -3.12496 D215 0.01573 -0.00020 -0.00032 0.00000 -0.00032 0.01542 D216 0.01742 -0.00019 -0.00032 0.00000 -0.00032 0.01710 D217 -3.12544 -0.00016 -0.00027 0.00000 -0.00027 -3.12571 D218 3.12874 0.00014 0.00021 0.00000 0.00021 3.12895 D219 -0.01469 0.00020 0.00031 0.00000 0.00030 -0.01438 D220 -0.01412 0.00018 0.00026 0.00000 0.00026 -0.01386 D221 3.12564 0.00024 0.00035 0.00000 0.00035 3.12599 D222 -0.01206 0.00031 0.00048 0.00000 0.00048 -0.01158 D223 3.12711 0.00021 0.00033 0.00000 0.00032 3.12743 D224 3.12770 0.00037 0.00057 0.00000 0.00057 3.12828 D225 -0.01631 0.00027 0.00042 0.00000 0.00042 -0.01590 Item Value Threshold Converged? Maximum Force 0.109142 0.000450 NO RMS Force 0.026477 0.000300 NO Maximum Displacement 0.138790 0.001800 NO RMS Displacement 0.032882 0.001200 NO Predicted change in Energy=-2.232177D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS4 Framework group C1[X(C27H39BN6NiS4)] Deg. of freedom 228 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 -0.859199 -0.907750 0.018784 2 16 0 -2.092798 -0.234456 -1.685831 3 16 0 -4.047471 -0.266544 -1.088696 4 16 0 -3.894965 0.721917 0.691903 5 16 0 -2.395944 -0.360720 1.545747 6 7 0 1.420830 0.035716 1.246214 7 7 0 0.603273 -1.416740 2.662347 8 7 0 1.610855 -0.473003 -1.199182 9 7 0 0.743847 -2.196826 -2.219742 10 7 0 0.874735 1.826553 -0.483988 11 7 0 -0.634155 3.414467 -0.398330 12 5 0 1.833495 0.636283 -0.118064 13 6 0 0.440422 -0.912221 1.402463 14 6 0 2.122038 0.171660 2.438507 15 1 0 2.892922 0.842913 2.606317 16 6 0 1.613964 -0.723747 3.313962 17 1 0 1.913704 -0.878353 4.292695 18 6 0 -0.063057 -2.604882 3.291873 19 6 0 -0.764332 -3.445421 2.226633 20 1 0 -1.220079 -4.269381 2.689435 21 1 0 -1.493655 -2.873601 1.736754 22 1 0 -0.059702 -3.782405 1.524661 23 6 0 -1.052778 -2.127884 4.359828 24 1 0 -1.515148 -2.961279 4.799024 25 1 0 -0.539447 -1.584429 5.098059 26 1 0 -1.780333 -1.515191 3.919624 27 6 0 1.041302 -3.457772 3.941686 28 1 0 0.604251 -4.298915 4.391243 29 1 0 1.724493 -3.767036 3.207061 30 1 0 1.545549 -2.897473 4.671076 31 6 0 0.536310 -1.305464 -1.201748 32 6 0 2.457199 -0.796484 -2.248726 33 1 0 3.335205 -0.302142 -2.489069 34 6 0 1.919751 -1.863792 -2.881824 35 1 0 2.301057 -2.355081 -3.709705 36 6 0 -0.106285 -3.346318 -2.663257 37 6 0 -1.051664 -3.787099 -1.539235 38 1 0 -1.628612 -4.595003 -1.879015 39 1 0 -0.490948 -4.084100 -0.702457 40 1 0 -1.683538 -2.994797 -1.270108 41 6 0 -0.918466 -2.904732 -3.894618 42 1 0 -1.517678 -3.703484 -4.217293 43 1 0 -1.526412 -2.090080 -3.639960 44 1 0 -0.262324 -2.624645 -4.665701 45 6 0 0.814260 -4.513990 -3.033707 46 1 0 0.227059 -5.326113 -3.344126 47 1 0 1.456278 -4.232620 -3.813828 48 1 0 1.384156 -4.793187 -2.197385 49 6 0 -0.060426 2.407050 0.272014 50 1 0 -0.304592 2.118361 1.237177 51 6 0 0.876647 2.486024 -1.696240 52 1 0 1.489542 2.246792 -2.497584 53 6 0 -0.051412 3.480405 -1.649866 54 1 0 -0.286269 4.162439 -2.393198 55 6 0 -1.726618 4.321866 0.073029 56 6 0 -2.107369 3.940106 1.499272 57 1 0 -2.872277 4.575966 1.830423 58 1 0 -2.443230 2.946184 1.524847 59 1 0 -1.272406 4.041773 2.128131 60 6 0 -1.188186 5.761624 0.036045 61 1 0 -1.938381 6.418058 0.362129 62 1 0 -0.353303 5.840563 0.667381 63 1 0 -0.907837 6.010743 -0.944749 64 6 0 -2.909767 4.147101 -0.885189 65 1 0 -3.695170 4.773013 -0.581024 66 1 0 -2.617180 4.402998 -1.860166 67 1 0 -3.231228 3.147642 -0.867056 68 6 0 3.372347 1.112410 -0.089429 69 6 0 4.386419 0.141408 0.068175 70 1 0 4.120845 -0.860190 0.154931 71 6 0 5.731965 0.495717 0.108640 72 1 0 6.453048 -0.243887 0.217668 73 6 0 6.114132 1.823155 0.005409 74 1 0 7.119259 2.083259 0.021077 75 6 0 5.134159 2.810567 -0.121657 76 1 0 5.406952 3.810342 -0.188596 77 6 0 3.781769 2.450005 -0.160816 78 1 0 3.064714 3.197855 -0.242854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0865993 0.0813827 0.0669881 Standard basis: def2TZVPP (5D, 7F) There are 2081 symmetry adapted cartesian basis functions of A symmetry. There are 1832 symmetry adapted basis functions of A symmetry. 1832 basis functions, 2803 primitive gaussians, 2081 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6855.1020907860 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 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= 78. 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= 232903 NPrTT= 650294 LenC2= 180639 LenP2D= 346652. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 110 by ecpmxn. NBasis= 1832 RedAO= T EigKep= 5.68D-06 NBF= 1832 NBsUse= 1832 1.00D-06 EigRej= -1.00D+00 NBFU= 1832 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999243 0.001566 0.000383 -0.038867 Ang= 4.46 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= 71824347. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3953 1894. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3281 234. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.02312 SCF Done: E(RMN15L) = -4506.06993976 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0029 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 232903 NPrTT= 650294 LenC2= 180639 LenP2D= 346652. 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 -0.002353325 -0.000718523 -0.001577390 2 16 0.004763888 0.002328686 -0.007663773 3 16 -0.003697627 -0.005049217 0.003183570 4 16 -0.000628453 -0.005295641 -0.006768720 5 16 -0.000853626 0.008155424 0.008256127 6 7 -0.004873807 0.002270558 0.004285954 7 7 -0.002426081 -0.005439194 0.001936388 8 7 0.002809348 0.004097328 -0.003337701 9 7 -0.000840560 -0.000223702 -0.000461083 10 7 -0.000760272 -0.002833651 -0.005020946 11 7 -0.003501770 -0.001111393 -0.005406140 12 5 0.000967740 -0.004334716 0.002364359 13 6 0.003394147 0.001900483 0.000053357 14 6 -0.011566092 -0.029790720 0.017872678 15 1 0.015760132 0.029801723 -0.023722593 16 6 0.012136780 -0.022539194 -0.022455175 17 1 -0.015378545 0.027249987 0.025635065 18 6 0.001116358 -0.000497215 0.001213404 19 6 -0.006613950 0.034131616 -0.011671942 20 1 -0.015358819 -0.008613031 0.033559389 21 1 -0.013238448 -0.024917233 -0.024506997 22 1 0.037428646 -0.005049350 0.001974798 23 6 0.035998384 -0.003591974 -0.002215645 24 1 -0.014859523 -0.009845282 0.033492303 25 1 -0.008742034 0.037094851 -0.005282239 26 1 -0.016756285 -0.019860091 -0.026472506 27 6 -0.014855106 -0.019459104 -0.029554414 28 1 -0.014525069 -0.010143370 0.033227441 29 1 0.038003120 -0.004451528 0.001257091 30 1 -0.007345705 0.036325484 -0.001756842 31 6 -0.001361703 -0.003035842 0.005857289 32 6 -0.023956174 -0.022561922 0.017682951 33 1 0.022185794 0.027262529 -0.021095386 34 6 -0.027872558 0.016237392 -0.005874436 35 1 0.032601323 -0.021794378 0.007423613 36 6 -0.006239150 -0.004806496 -0.001609904 37 6 0.031158204 0.005642947 -0.022393488 38 1 0.000454255 -0.031946052 0.020210972 39 1 -0.001900162 0.029041297 0.023751198 40 1 -0.031818813 -0.000290495 -0.020689264 41 6 0.000347715 0.031438471 0.021711938 42 1 -0.000970498 -0.032263743 0.020490259 43 1 -0.028589984 0.000325690 -0.023508220 44 1 0.033088852 -0.000884836 -0.020046341 45 6 -0.027426942 0.004652922 -0.024337915 46 1 -0.002000598 -0.031263992 0.020367273 47 1 0.033530837 -0.002688461 -0.016003957 48 1 0.000643750 0.030203697 0.023809334 49 6 0.025323052 -0.011466563 -0.020924843 50 1 -0.027014708 0.014235510 0.026626224 51 6 -0.033822009 0.005685277 0.000298750 52 1 0.041304188 -0.004922494 0.003002804 53 6 0.000226887 0.014717685 0.036785619 54 1 -0.002668364 -0.016139119 -0.037344677 55 6 -0.001663404 0.001404725 -0.002330714 56 6 0.028304500 -0.012351496 -0.017761558 57 1 -0.033007151 -0.002539603 -0.017404552 58 1 -0.003378897 -0.018580697 0.032364275 59 1 0.005003166 0.037386770 0.007141333 60 6 0.002374669 -0.020947245 0.033117998 61 1 -0.033058079 -0.002392255 -0.017859383 62 1 0.007439001 0.036586179 0.007107843 63 1 0.026038442 -0.012872288 -0.024456713 64 6 0.007660412 0.034462463 0.007756493 65 1 -0.033044213 -0.003663206 -0.017616187 66 1 0.025967181 -0.014957462 -0.023815182 67 1 -0.000208944 -0.020410522 0.031746674 68 6 0.003118072 0.001764333 0.002998411 69 6 -0.003930268 0.014622597 -0.038202564 70 1 -0.000217259 -0.020251936 0.039851592 71 6 -0.021906081 -0.013934056 -0.015844464 72 1 0.027555318 0.012486181 0.031521445 73 6 -0.026541671 -0.024389138 -0.005215767 74 1 0.028050646 0.032223527 -0.007572142 75 6 0.000427602 -0.017410530 0.035326812 76 1 -0.000232732 0.019951885 -0.038571967 77 6 0.024313727 0.010104852 0.025490066 78 1 -0.027490682 -0.011264116 -0.032399359 ------------------------------------------------------------------- Cartesian Forces: Max 0.041304188 RMS 0.019493499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044698984 RMS 0.011588160 Search for a local minimum. Step number 3 out of a maximum of 468 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.620 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.03274. Iteration 1 RMS(Cart)= 0.03396757 RMS(Int)= 0.00013792 Iteration 2 RMS(Cart)= 0.00021301 RMS(Int)= 0.00000825 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17488 0.00419 0.00697 0.00000 0.00697 4.18185 R2 4.22236 0.00282 0.00386 0.00000 0.00387 4.22623 R3 3.58730 0.00409 0.00501 0.00000 0.00501 3.59230 R4 3.58317 0.00169 0.00344 0.00000 0.00344 3.58661 R5 3.86279 0.00430 0.00543 0.00000 0.00542 3.86821 R6 3.85932 0.00021 0.00181 0.00000 0.00180 3.86112 R7 3.84884 0.00899 0.01359 0.00000 0.01359 3.86243 R8 2.92281 0.00592 0.00874 0.00000 0.00874 2.93154 R9 2.59395 0.00040 0.00087 0.00000 0.00087 2.59482 R10 2.62647 -0.00047 0.00085 0.00000 0.00085 2.62732 R11 2.58303 0.00304 0.00393 0.00000 0.00392 2.58696 R12 2.62280 0.00554 0.00963 0.00000 0.00964 2.63244 R13 2.83584 0.00243 0.00283 0.00000 0.00283 2.83867 R14 2.95723 0.00095 0.00084 0.00000 0.00084 2.95807 R15 2.56867 0.00350 0.00583 0.00000 0.00582 2.57449 R16 2.62017 0.00062 0.00313 0.00000 0.00312 2.62329 R17 2.58686 0.00251 0.00616 0.00000 0.00615 2.59301 R18 2.62666 0.00347 0.00580 0.00000 0.00581 2.63247 R19 2.82876 0.00332 0.00356 0.00000 0.00356 2.83233 R20 2.96986 0.00470 0.00739 0.00000 0.00739 2.97725 R21 2.52336 0.00290 0.00815 0.00000 0.00815 2.53151 R22 2.60786 -0.00010 0.00136 0.00000 0.00137 2.60923 R23 2.53069 0.00542 0.00751 0.00000 0.00750 2.53820 R24 2.61185 0.00275 0.00696 0.00000 0.00695 2.61879 R25 2.82767 0.00223 0.00238 0.00000 0.00238 2.83005 R26 3.04450 0.00546 0.00912 0.00000 0.00912 3.05362 R27 1.95749 0.04071 0.11203 0.00000 0.11203 2.06952 R28 2.55380 0.00682 0.01952 0.00000 0.01952 2.57332 R29 1.95627 0.04004 0.11164 0.00000 0.11164 2.06791 R30 2.88641 0.00462 0.01275 0.00000 0.01275 2.89917 R31 2.89542 0.00487 0.01194 0.00000 0.01194 2.90736 R32 2.90876 0.00408 0.00940 0.00000 0.00940 2.91816 R33 1.98268 0.03788 0.09005 0.00000 0.09005 2.07273 R34 1.98095 0.03716 0.08915 0.00000 0.08915 2.07009 R35 1.98451 0.03781 0.09055 0.00000 0.09055 2.07506 R36 1.98307 0.03793 0.09038 0.00000 0.09038 2.07344 R37 1.98542 0.03845 0.09108 0.00000 0.09108 2.07649 R38 1.98062 0.03704 0.08922 0.00000 0.08922 2.06984 R39 1.98253 0.03765 0.08986 0.00000 0.08986 2.07239 R40 1.98382 0.03826 0.09092 0.00000 0.09092 2.07475 R41 1.98215 0.03681 0.08948 0.00000 0.08948 2.07162 R42 1.95752 0.04050 0.11134 0.00000 0.11134 2.06886 R43 2.55554 0.00784 0.02190 0.00000 0.02191 2.57745 R44 1.95671 0.03954 0.11059 0.00000 0.11059 2.06729 R45 2.89779 0.00221 0.00747 0.00000 0.00747 2.90526 R46 2.90974 0.00203 0.00651 0.00000 0.00651 2.91625 R47 2.89572 0.00608 0.01300 0.00000 0.01300 2.90872 R48 1.98289 0.03778 0.08983 0.00000 0.08983 2.07272 R49 1.98449 0.03754 0.09059 0.00000 0.09059 2.07508 R50 1.98145 0.03782 0.08986 0.00000 0.08986 2.07132 R51 1.98302 0.03822 0.09107 0.00000 0.09107 2.07410 R52 1.98025 0.03699 0.08843 0.00000 0.08843 2.06868 R53 1.98515 0.03867 0.09160 0.00000 0.09160 2.07675 R54 1.98260 0.03736 0.08916 0.00000 0.08916 2.07176 R55 1.98191 0.03694 0.09004 0.00000 0.09004 2.07195 R56 1.98391 0.03843 0.09132 0.00000 0.09132 2.07523 R57 1.95885 0.04049 0.11290 0.00000 0.11290 2.07175 R58 1.95933 0.04102 0.11271 0.00000 0.11271 2.07204 R59 2.57186 0.00636 0.01871 0.00000 0.01872 2.59057 R60 1.95737 0.04014 0.11116 0.00000 0.11116 2.06853 R61 2.88137 0.00626 0.01520 0.00000 0.01520 2.89658 R62 2.90562 0.00210 0.00633 0.00000 0.00633 2.91195 R63 2.89601 0.00473 0.01108 0.00000 0.01108 2.90709 R64 1.98112 0.03740 0.08949 0.00000 0.08949 2.07060 R65 1.98317 0.03737 0.09096 0.00000 0.09096 2.07413 R66 1.98463 0.03828 0.09094 0.00000 0.09094 2.07557 R67 1.98199 0.03765 0.09014 0.00000 0.09014 2.07213 R68 1.98362 0.03798 0.09037 0.00000 0.09037 2.07399 R69 1.98431 0.03789 0.09081 0.00000 0.09081 2.07512 R70 1.98299 0.03762 0.08970 0.00000 0.08970 2.07269 R71 1.98347 0.03820 0.09160 0.00000 0.09160 2.07507 R72 1.98429 0.03773 0.09108 0.00000 0.09108 2.07537 R73 2.66982 0.00173 0.00807 0.00000 0.00807 2.67789 R74 2.64689 0.00782 0.02385 0.00000 0.02384 2.67072 R75 1.96500 0.04470 0.11733 0.00000 0.11733 2.08233 R76 2.63050 0.00701 0.02070 0.00000 0.02071 2.65121 R77 1.96283 0.04369 0.11560 0.00000 0.11560 2.07843 R78 2.61766 0.01672 0.04414 0.00000 0.04415 2.66181 R79 1.96220 0.04339 0.11494 0.00000 0.11494 2.07714 R80 2.63986 0.00362 0.01441 0.00000 0.01441 2.65427 R81 1.96245 0.04343 0.11501 0.00000 0.11501 2.07746 R82 2.64595 0.00443 0.01303 0.00000 0.01301 2.65897 R83 1.96402 0.04394 0.11598 0.00000 0.11598 2.08001 A1 1.63949 0.00189 0.00298 0.00000 0.00298 1.64247 A2 2.80960 -0.00121 -0.00234 0.00000 -0.00234 2.80726 A3 1.54901 -0.00066 -0.00144 0.00000 -0.00142 1.54759 A4 1.54411 -0.00156 -0.00314 0.00000 -0.00315 1.54096 A5 1.53562 0.00105 0.00217 0.00000 0.00217 1.53779 A6 1.87944 -0.00000 0.00094 0.00000 0.00093 1.88037 A7 1.74740 -0.00300 -0.00673 0.00000 -0.00674 1.74066 A8 1.73473 0.00337 0.00639 0.00000 0.00638 1.74111 A9 1.92820 -0.00459 -0.00852 0.00000 -0.00850 1.91970 A10 2.16412 -0.00045 -0.00161 0.00000 -0.00161 2.16251 A11 2.19456 -0.00252 -0.00336 0.00000 -0.00335 2.19120 A12 1.90736 0.00287 0.00497 0.00000 0.00496 1.91232 A13 1.91262 -0.00054 -0.00049 0.00000 -0.00050 1.91212 A14 2.24720 0.00206 0.00394 0.00000 0.00394 2.25115 A15 2.11965 -0.00159 -0.00356 0.00000 -0.00356 2.11609 A16 2.15064 0.00032 -0.00047 0.00000 -0.00047 2.15017 A17 2.21615 -0.00105 -0.00096 0.00000 -0.00095 2.21520 A18 1.91583 0.00074 0.00145 0.00000 0.00144 1.91727 A19 1.90336 0.00080 0.00202 0.00000 0.00203 1.90539 A20 2.25784 -0.00003 0.00333 0.00000 0.00333 2.26117 A21 2.12154 -0.00074 -0.00529 0.00000 -0.00530 2.11624 A22 2.24551 0.00029 -0.00565 0.00000 -0.00566 2.23985 A23 2.17197 -0.00369 -0.00220 0.00000 -0.00221 2.16976 A24 1.86561 0.00339 0.00785 0.00000 0.00787 1.87348 A25 1.88443 -0.00110 -0.00146 0.00000 -0.00148 1.88296 A26 2.22848 0.00270 0.00153 0.00000 0.00154 2.23002 A27 2.17019 -0.00160 -0.00008 0.00000 -0.00007 2.17012 A28 1.87149 0.00006 0.00124 0.00000 0.00124 1.87273 A29 1.91420 0.00136 -0.00160 0.00000 -0.00160 1.91260 A30 1.93256 -0.00019 0.00050 0.00000 0.00050 1.93306 A31 1.86420 0.00099 0.00078 0.00000 0.00078 1.86498 A32 1.93656 -0.00016 -0.00138 0.00000 -0.00138 1.93518 A33 1.94230 -0.00193 0.00047 0.00000 0.00047 1.94278 A34 1.98710 -0.00142 -0.00350 0.00000 -0.00351 1.98359 A35 2.42535 0.00163 0.00161 0.00000 0.00162 2.42697 A36 1.84910 -0.00007 0.00190 0.00000 0.00189 1.85098 A37 2.18684 -0.00572 -0.00868 0.00000 -0.00868 2.17816 A38 1.87679 -0.00102 -0.00359 0.00000 -0.00359 1.87320 A39 2.21956 0.00674 0.01227 0.00000 0.01226 2.23182 A40 1.87597 -0.00126 -0.00276 0.00000 -0.00275 1.87322 A41 2.18971 -0.00502 -0.00859 0.00000 -0.00859 2.18112 A42 2.21750 0.00628 0.01135 0.00000 0.01134 2.22884 A43 1.92516 -0.00047 -0.00066 0.00000 -0.00066 1.92450 A44 1.90999 -0.00043 -0.00037 0.00000 -0.00037 1.90962 A45 1.87258 0.00178 0.00097 0.00000 0.00097 1.87355 A46 1.93997 0.00242 0.00332 0.00000 0.00332 1.94330 A47 1.89537 -0.00191 -0.00114 0.00000 -0.00114 1.89423 A48 1.91952 -0.00143 -0.00223 0.00000 -0.00223 1.91729 A49 1.90072 -0.00308 -0.00691 0.00000 -0.00690 1.89382 A50 1.92321 0.00575 0.00785 0.00000 0.00786 1.93106 A51 1.91209 0.00067 0.00132 0.00000 0.00130 1.91339 A52 1.90955 -0.00142 -0.00102 0.00000 -0.00099 1.90855 A53 1.91167 0.00006 0.00123 0.00000 0.00122 1.91289 A54 1.90656 -0.00200 -0.00248 0.00000 -0.00251 1.90405 A55 1.90613 -0.00083 -0.00298 0.00000 -0.00298 1.90315 A56 1.91260 0.00147 0.00173 0.00000 0.00172 1.91432 A57 1.91521 0.00259 0.00246 0.00000 0.00246 1.91766 A58 1.90921 -0.00108 -0.00039 0.00000 -0.00039 1.90882 A59 1.91153 -0.00088 0.00006 0.00000 0.00006 1.91159 A60 1.90911 -0.00129 -0.00087 0.00000 -0.00088 1.90823 A61 1.90315 -0.00220 -0.00504 0.00000 -0.00503 1.89812 A62 1.91211 0.00144 0.00088 0.00000 0.00087 1.91298 A63 1.92036 0.00560 0.00653 0.00000 0.00653 1.92689 A64 1.91217 -0.00042 0.00091 0.00000 0.00091 1.91308 A65 1.90771 -0.00240 -0.00179 0.00000 -0.00177 1.90594 A66 1.90829 -0.00203 -0.00151 0.00000 -0.00153 1.90676 A67 2.03995 -0.00180 -0.00454 0.00000 -0.00454 2.03541 A68 2.38451 0.00173 0.00296 0.00000 0.00298 2.38749 A69 1.85494 0.00010 0.00154 0.00000 0.00153 1.85647 A70 2.19157 -0.00624 -0.01000 0.00000 -0.01000 2.18158 A71 1.87121 0.00005 -0.00100 0.00000 -0.00100 1.87021 A72 2.22040 0.00619 0.01100 0.00000 0.01099 2.23140 A73 1.87792 -0.00169 -0.00405 0.00000 -0.00403 1.87389 A74 2.18793 -0.00444 -0.00790 0.00000 -0.00791 2.18002 A75 2.21733 0.00614 0.01195 0.00000 0.01194 2.22927 A76 1.93230 -0.00081 -0.00137 0.00000 -0.00138 1.93091 A77 1.89260 0.00067 0.00201 0.00000 0.00201 1.89461 A78 1.89189 0.00082 -0.00099 0.00000 -0.00099 1.89091 A79 1.92137 0.00222 0.00337 0.00000 0.00337 1.92474 A80 1.90554 -0.00138 -0.00033 0.00000 -0.00033 1.90522 A81 1.91992 -0.00155 -0.00278 0.00000 -0.00278 1.91715 A82 1.89963 -0.00314 -0.00726 0.00000 -0.00725 1.89238 A83 1.91366 0.00176 0.00223 0.00000 0.00221 1.91588 A84 1.92033 0.00435 0.00577 0.00000 0.00576 1.92609 A85 1.91118 -0.00022 0.00116 0.00000 0.00116 1.91234 A86 1.91087 -0.00101 -0.00015 0.00000 -0.00013 1.91074 A87 1.90811 -0.00176 -0.00175 0.00000 -0.00178 1.90633 A88 1.90583 -0.00065 -0.00277 0.00000 -0.00277 1.90307 A89 1.91200 0.00174 0.00117 0.00000 0.00117 1.91318 A90 1.91134 0.00131 0.00101 0.00000 0.00101 1.91236 A91 1.91260 -0.00050 0.00070 0.00000 0.00070 1.91331 A92 1.91124 -0.00107 -0.00017 0.00000 -0.00017 1.91107 A93 1.91078 -0.00082 0.00004 0.00000 0.00004 1.91082 A94 1.90197 -0.00229 -0.00504 0.00000 -0.00503 1.89695 A95 1.92105 0.00570 0.00682 0.00000 0.00682 1.92787 A96 1.91365 0.00188 0.00180 0.00000 0.00179 1.91543 A97 1.90732 -0.00253 -0.00208 0.00000 -0.00206 1.90526 A98 1.91099 -0.00055 0.00052 0.00000 0.00052 1.91151 A99 1.90879 -0.00224 -0.00205 0.00000 -0.00208 1.90671 A100 1.92161 -0.00136 -0.00189 0.00000 -0.00189 1.91972 A101 2.17858 -0.00030 0.00018 0.00000 0.00018 2.17876 A102 2.18299 0.00165 0.00172 0.00000 0.00172 2.18471 A103 2.17666 -0.00608 -0.00779 0.00000 -0.00780 2.16887 A104 1.89471 -0.00248 -0.00791 0.00000 -0.00790 1.88680 A105 2.21181 0.00857 0.01570 0.00000 0.01570 2.22751 A106 1.85825 0.00156 0.00343 0.00000 0.00342 1.86167 A107 2.19648 -0.00777 -0.01316 0.00000 -0.01315 2.18333 A108 2.22846 0.00620 0.00972 0.00000 0.00973 2.23818 A109 1.90196 0.00051 -0.00014 0.00000 -0.00014 1.90181 A110 1.88030 -0.00055 -0.00134 0.00000 -0.00134 1.87896 A111 1.87291 0.00024 0.00051 0.00000 0.00051 1.87342 A112 1.92238 -0.00015 0.00135 0.00000 0.00135 1.92374 A113 1.94285 0.00063 0.00091 0.00000 0.00091 1.94376 A114 1.94131 -0.00069 -0.00138 0.00000 -0.00138 1.93993 A115 1.90266 -0.00234 -0.00512 0.00000 -0.00511 1.89755 A116 1.91754 0.00358 0.00474 0.00000 0.00473 1.92227 A117 1.91488 0.00266 0.00381 0.00000 0.00379 1.91867 A118 1.91053 -0.00117 -0.00095 0.00000 -0.00094 1.90959 A119 1.90945 -0.00127 -0.00095 0.00000 -0.00094 1.90851 A120 1.90872 -0.00148 -0.00154 0.00000 -0.00157 1.90715 A121 1.90509 -0.00129 -0.00408 0.00000 -0.00408 1.90101 A122 1.91184 0.00159 0.00104 0.00000 0.00103 1.91287 A123 1.91570 0.00313 0.00368 0.00000 0.00368 1.91939 A124 1.91223 -0.00053 0.00084 0.00000 0.00084 1.91307 A125 1.91015 -0.00144 -0.00063 0.00000 -0.00062 1.90953 A126 1.90878 -0.00147 -0.00084 0.00000 -0.00085 1.90793 A127 1.90560 -0.00080 -0.00274 0.00000 -0.00274 1.90286 A128 1.91537 0.00255 0.00303 0.00000 0.00303 1.91840 A129 1.91145 0.00135 0.00063 0.00000 0.00063 1.91208 A130 1.90972 -0.00151 -0.00097 0.00000 -0.00097 1.90875 A131 1.91092 -0.00033 0.00066 0.00000 0.00066 1.91158 A132 1.91075 -0.00127 -0.00063 0.00000 -0.00063 1.91011 A133 2.07654 -0.00159 -0.00463 0.00000 -0.00462 2.07192 A134 2.16581 -0.00074 -0.00403 0.00000 -0.00402 2.16178 A135 2.04004 0.00233 0.00865 0.00000 0.00864 2.04868 A136 2.08060 -0.00041 0.00136 0.00000 0.00136 2.08195 A137 2.12013 0.00020 -0.00367 0.00000 -0.00366 2.11647 A138 2.08245 0.00022 0.00231 0.00000 0.00230 2.08476 A139 2.08618 0.00138 0.00051 0.00000 0.00050 2.08668 A140 2.10416 -0.00271 -0.00409 0.00000 -0.00406 2.10010 A141 2.09284 0.00133 0.00358 0.00000 0.00357 2.09641 A142 2.10132 0.00007 0.00128 0.00000 0.00128 2.10260 A143 2.08357 0.00005 0.00045 0.00000 0.00046 2.08403 A144 2.09829 -0.00011 -0.00173 0.00000 -0.00174 2.09656 A145 2.09679 0.00003 0.00131 0.00000 0.00131 2.09810 A146 2.09219 0.00030 -0.00085 0.00000 -0.00087 2.09133 A147 2.09420 -0.00033 -0.00045 0.00000 -0.00045 2.09375 A148 2.12565 -0.00014 -0.00045 0.00000 -0.00047 2.12517 A149 2.08232 0.00109 0.00241 0.00000 0.00242 2.08474 A150 2.07521 -0.00095 -0.00196 0.00000 -0.00195 2.07327 A151 3.18850 0.00123 0.00154 0.00000 0.00156 3.19006 A152 3.08739 0.00218 0.00181 0.00000 0.00180 3.08919 D1 -0.40306 -0.00206 -0.00337 0.00000 -0.00338 -0.40644 D2 -2.09164 -0.00227 -0.00141 0.00000 -0.00141 -2.09305 D3 2.79273 -0.00424 -0.00518 0.00000 -0.00518 2.78755 D4 -0.17426 0.00170 0.00160 0.00000 0.00161 -0.17265 D5 2.63761 0.00049 -0.00082 0.00000 -0.00082 2.63678 D6 -0.33229 -0.00003 0.00107 0.00000 0.00107 -0.33122 D7 2.54569 0.00069 0.00111 0.00000 0.00111 2.54680 D8 -2.03674 -0.00088 0.00189 0.00000 0.00189 -2.03484 D9 0.84125 -0.00016 0.00194 0.00000 0.00194 0.84318 D10 1.06873 0.00166 0.00426 0.00000 0.00426 1.07299 D11 -2.33647 0.00238 0.00430 0.00000 0.00430 -2.33217 D12 1.87379 -0.00248 -0.00661 0.00000 -0.00661 1.86718 D13 -1.15896 -0.00286 -0.00611 0.00000 -0.00611 -1.16508 D14 -0.94069 -0.00119 -0.00411 0.00000 -0.00411 -0.94479 D15 2.30975 -0.00156 -0.00361 0.00000 -0.00361 2.30613 D16 0.84820 0.00167 0.00270 0.00000 0.00267 0.85087 D17 -0.90273 -0.00231 -0.00481 0.00000 -0.00481 -0.90754 D18 0.67760 0.00091 0.00317 0.00000 0.00319 0.68079 D19 -0.54272 -0.00033 -0.00231 0.00000 -0.00231 -0.54503 D20 1.47529 0.00157 -0.00154 0.00000 -0.00154 1.47375 D21 -2.65770 -0.00006 -0.00170 0.00000 -0.00170 -2.65940 D22 2.37939 -0.00066 -0.00174 0.00000 -0.00173 2.37766 D23 -1.88579 0.00125 -0.00096 0.00000 -0.00096 -1.88675 D24 0.26441 -0.00039 -0.00112 0.00000 -0.00112 0.26329 D25 -0.43615 -0.00024 -0.00012 0.00000 -0.00011 -0.43626 D26 2.88432 -0.00106 -0.00038 0.00000 -0.00038 2.88395 D27 2.89379 0.00058 0.00018 0.00000 0.00019 2.89397 D28 -0.06893 -0.00024 -0.00008 0.00000 -0.00008 -0.06901 D29 0.23167 -0.00003 -0.00090 0.00000 -0.00089 0.23078 D30 -2.90843 0.00048 0.00008 0.00000 0.00007 -2.90835 D31 -3.10235 -0.00057 -0.00095 0.00000 -0.00093 -3.10328 D32 0.04074 -0.00006 0.00003 0.00000 0.00003 0.04077 D33 -2.81938 -0.00022 0.00028 0.00000 0.00027 -2.81910 D34 0.07176 0.00030 -0.00022 0.00000 -0.00022 0.07154 D35 0.41508 0.00070 0.00195 0.00000 0.00195 0.41703 D36 -2.97697 0.00123 0.00145 0.00000 0.00145 -2.97551 D37 -0.04806 -0.00037 0.00032 0.00000 0.00032 -0.04774 D38 3.09591 0.00028 0.00100 0.00000 0.00100 3.09691 D39 3.00867 -0.00099 -0.00075 0.00000 -0.00075 3.00792 D40 -0.13055 -0.00034 -0.00007 0.00000 -0.00007 -0.13062 D41 0.23296 -0.00004 -0.00042 0.00000 -0.00042 0.23254 D42 -1.90655 -0.00247 -0.00389 0.00000 -0.00389 -1.91044 D43 2.29452 -0.00155 -0.00158 0.00000 -0.00158 2.29294 D44 -2.80604 0.00090 0.00122 0.00000 0.00122 -2.80482 D45 1.33764 -0.00153 -0.00226 0.00000 -0.00225 1.33538 D46 -0.74448 -0.00061 0.00006 0.00000 0.00006 -0.74442 D47 0.70347 0.00093 0.00230 0.00000 0.00229 0.70576 D48 -1.34750 -0.00119 0.00313 0.00000 0.00313 -1.34437 D49 2.81593 0.00064 0.00288 0.00000 0.00287 2.81880 D50 -2.39834 0.00081 0.00160 0.00000 0.00160 -2.39675 D51 1.83387 -0.00131 0.00244 0.00000 0.00244 1.83631 D52 -0.28589 0.00052 0.00218 0.00000 0.00218 -0.28371 D53 0.16191 -0.00028 0.00060 0.00000 0.00059 0.16250 D54 -3.05748 0.00013 0.00046 0.00000 0.00045 -3.05703 D55 -3.01345 -0.00021 0.00115 0.00000 0.00114 -3.01231 D56 0.05034 0.00020 0.00100 0.00000 0.00100 0.05134 D57 -0.06552 0.00029 0.00082 0.00000 0.00080 -0.06472 D58 3.07534 -0.00022 -0.00080 0.00000 -0.00079 3.07455 D59 3.11143 0.00019 0.00024 0.00000 0.00021 3.11164 D60 -0.03090 -0.00033 -0.00139 0.00000 -0.00138 -0.03228 D61 2.98967 0.00027 -0.00097 0.00000 -0.00096 2.98871 D62 -0.05081 0.00002 -0.00023 0.00000 -0.00022 -0.05104 D63 -0.11954 -0.00074 -0.00296 0.00000 -0.00297 -0.12251 D64 3.12316 -0.00099 -0.00223 0.00000 -0.00223 3.12093 D65 0.03268 -0.00024 -0.00073 0.00000 -0.00073 0.03195 D66 -3.10862 -0.00030 -0.00092 0.00000 -0.00092 -3.10954 D67 -3.13829 0.00069 0.00127 0.00000 0.00126 -3.13703 D68 0.00360 0.00062 0.00108 0.00000 0.00107 0.00466 D69 -0.36421 0.00092 0.00150 0.00000 0.00151 -0.36270 D70 1.74538 0.00359 0.00610 0.00000 0.00610 1.75147 D71 -2.45389 0.00258 0.00335 0.00000 0.00335 -2.45054 D72 2.81331 -0.00023 -0.00086 0.00000 -0.00086 2.81245 D73 -1.36030 0.00244 0.00373 0.00000 0.00373 -1.35656 D74 0.72362 0.00144 0.00099 0.00000 0.00098 0.72461 D75 0.14318 0.00128 0.00099 0.00000 0.00099 0.14417 D76 2.16581 0.00258 0.00206 0.00000 0.00206 2.16787 D77 -2.00126 0.00188 0.00114 0.00000 0.00115 -2.00011 D78 -3.01511 0.00045 0.00125 0.00000 0.00124 -3.01387 D79 -0.99248 0.00175 0.00232 0.00000 0.00231 -0.99017 D80 1.12364 0.00105 0.00140 0.00000 0.00140 1.12503 D81 3.11067 -0.00148 0.00037 0.00000 0.00038 3.11104 D82 -0.03046 -0.00059 0.00027 0.00000 0.00027 -0.03019 D83 -0.01654 -0.00071 0.00021 0.00000 0.00022 -0.01632 D84 3.12552 0.00018 0.00011 0.00000 0.00011 3.12564 D85 0.03298 0.00032 -0.00066 0.00000 -0.00068 0.03230 D86 -3.11095 0.00037 -0.00160 0.00000 -0.00159 -3.11254 D87 -3.12224 -0.00037 -0.00055 0.00000 -0.00057 -3.12281 D88 0.01702 -0.00032 -0.00148 0.00000 -0.00148 0.01554 D89 0.00984 0.00140 0.00095 0.00000 0.00095 0.01079 D90 -3.13222 0.00051 0.00105 0.00000 0.00106 -3.13116 D91 3.13774 0.00173 0.00102 0.00000 0.00102 3.13876 D92 -0.00432 0.00083 0.00112 0.00000 0.00112 -0.00320 D93 0.00102 -0.00157 -0.00186 0.00000 -0.00187 -0.00085 D94 -3.13759 -0.00037 -0.00055 0.00000 -0.00058 -3.13817 D95 -3.12745 -0.00193 -0.00195 0.00000 -0.00195 -3.12940 D96 0.01713 -0.00072 -0.00063 0.00000 -0.00066 0.01647 D97 0.01398 0.00109 0.00144 0.00000 0.00144 0.01542 D98 2.09949 0.00088 0.00221 0.00000 0.00221 2.10170 D99 -2.09177 -0.00009 0.00013 0.00000 0.00013 -2.09164 D100 3.13980 0.00148 0.00151 0.00000 0.00151 3.14131 D101 -1.05787 0.00127 0.00228 0.00000 0.00228 -1.05560 D102 1.03405 0.00029 0.00021 0.00000 0.00020 1.03425 D103 1.13522 -0.00050 0.00046 0.00000 0.00047 1.13569 D104 -1.96205 -0.00029 0.00038 0.00000 0.00038 -1.96168 D105 -0.94084 -0.00035 -0.00052 0.00000 -0.00052 -0.94136 D106 2.24507 -0.00014 -0.00060 0.00000 -0.00061 2.24446 D107 -3.01410 -0.00023 -0.00090 0.00000 -0.00090 -3.01500 D108 0.17181 -0.00002 -0.00098 0.00000 -0.00099 0.17082 D109 0.00424 0.00031 -0.00014 0.00000 -0.00013 0.00410 D110 -3.13978 -0.00037 -0.00086 0.00000 -0.00087 -3.14065 D111 -3.13582 0.00086 0.00087 0.00000 0.00089 -3.13493 D112 0.00334 0.00017 0.00015 0.00000 0.00016 0.00350 D113 3.13961 -0.00071 -0.00133 0.00000 -0.00132 3.13829 D114 -1.04895 -0.00087 -0.00208 0.00000 -0.00210 -1.05105 D115 1.04911 0.00068 0.00057 0.00000 0.00058 1.04969 D116 -1.02175 0.00005 -0.00002 0.00000 -0.00001 -1.02177 D117 1.07286 -0.00011 -0.00077 0.00000 -0.00079 1.07208 D118 -3.11226 0.00144 0.00188 0.00000 0.00189 -3.11037 D119 1.09210 -0.00146 -0.00145 0.00000 -0.00145 1.09065 D120 -3.09647 -0.00163 -0.00220 0.00000 -0.00222 -3.09869 D121 -0.99840 -0.00008 0.00045 0.00000 0.00045 -0.99795 D122 -3.13958 0.00040 0.00112 0.00000 0.00112 -3.13846 D123 -1.04848 -0.00053 -0.00013 0.00000 -0.00013 -1.04861 D124 1.04808 0.00040 0.00139 0.00000 0.00139 1.04947 D125 1.01296 -0.00031 0.00002 0.00000 0.00002 1.01297 D126 3.10406 -0.00124 -0.00123 0.00000 -0.00124 3.10282 D127 -1.08257 -0.00031 0.00028 0.00000 0.00028 -1.08229 D128 -1.08667 0.00147 0.00077 0.00000 0.00077 -1.08590 D129 1.00443 0.00053 -0.00048 0.00000 -0.00048 1.00395 D130 3.10099 0.00147 0.00103 0.00000 0.00104 3.10203 D131 -3.14120 0.00063 0.00051 0.00000 0.00050 -3.14070 D132 -1.04860 -0.00036 -0.00091 0.00000 -0.00092 -1.04952 D133 1.04984 0.00153 0.00183 0.00000 0.00184 1.05168 D134 -1.06040 0.00003 -0.00036 0.00000 -0.00036 -1.06076 D135 1.03220 -0.00096 -0.00178 0.00000 -0.00179 1.03042 D136 3.13065 0.00093 0.00096 0.00000 0.00097 3.13162 D137 1.06599 0.00090 0.00163 0.00000 0.00162 1.06761 D138 -3.12459 -0.00009 0.00020 0.00000 0.00020 -3.12439 D139 -1.02615 0.00180 0.00295 0.00000 0.00296 -1.02319 D140 -0.00129 0.00035 0.00127 0.00000 0.00127 -0.00002 D141 3.14000 0.00041 0.00146 0.00000 0.00146 3.14146 D142 3.13955 -0.00018 -0.00037 0.00000 -0.00040 3.13915 D143 -0.00234 -0.00012 -0.00019 0.00000 -0.00020 -0.00254 D144 -3.13662 0.00123 0.00279 0.00000 0.00278 -3.13384 D145 -1.04643 0.00011 0.00113 0.00000 0.00112 -1.04531 D146 1.05275 0.00177 0.00395 0.00000 0.00396 1.05671 D147 1.05413 -0.00052 -0.00101 0.00000 -0.00102 1.05311 D148 -3.13886 -0.00165 -0.00267 0.00000 -0.00268 -3.14154 D149 -1.03968 0.00001 0.00014 0.00000 0.00016 -1.03952 D150 -1.05515 0.00088 0.00052 0.00000 0.00052 -1.05463 D151 1.03505 -0.00024 -0.00114 0.00000 -0.00114 1.03390 D152 3.13422 0.00142 0.00168 0.00000 0.00169 3.13592 D153 3.13914 -0.00057 -0.00168 0.00000 -0.00169 3.13746 D154 -1.04934 -0.00052 -0.00180 0.00000 -0.00181 -1.05115 D155 1.04651 0.00035 -0.00040 0.00000 -0.00041 1.04610 D156 -1.02771 0.00021 -0.00005 0.00000 -0.00004 -1.02776 D157 1.06699 0.00026 -0.00017 0.00000 -0.00017 1.06683 D158 -3.12034 0.00113 0.00122 0.00000 0.00123 -3.11911 D159 1.07291 -0.00107 -0.00008 0.00000 -0.00008 1.07283 D160 -3.11557 -0.00102 -0.00020 0.00000 -0.00020 -3.11577 D161 -1.01972 -0.00015 0.00119 0.00000 0.00119 -1.01853 D162 3.13938 -0.00101 -0.00134 0.00000 -0.00133 3.13805 D163 -1.05245 -0.00207 -0.00284 0.00000 -0.00285 -1.05530 D164 1.04802 -0.00007 0.00001 0.00000 0.00002 1.04803 D165 1.03302 0.00030 0.00113 0.00000 0.00113 1.03415 D166 3.12438 -0.00076 -0.00038 0.00000 -0.00039 3.12399 D167 -1.05835 0.00124 0.00247 0.00000 0.00248 -1.05586 D168 -1.07714 -0.00060 -0.00109 0.00000 -0.00108 -1.07822 D169 1.01422 -0.00166 -0.00259 0.00000 -0.00260 1.01162 D170 3.11468 0.00034 0.00026 0.00000 0.00027 3.11495 D171 -0.01106 0.00117 0.00208 0.00000 0.00207 -0.00899 D172 3.12747 -0.00009 0.00070 0.00000 0.00068 3.12815 D173 3.12814 0.00120 0.00109 0.00000 0.00108 3.12922 D174 -0.01652 -0.00007 -0.00028 0.00000 -0.00031 -0.01683 D175 3.14085 -0.00051 -0.00064 0.00000 -0.00064 3.14021 D176 -1.04875 -0.00121 -0.00207 0.00000 -0.00209 -1.05084 D177 1.05020 0.00086 0.00134 0.00000 0.00135 1.05155 D178 1.08167 -0.00007 0.00028 0.00000 0.00028 1.08195 D179 -3.10793 -0.00077 -0.00115 0.00000 -0.00116 -3.10910 D180 -1.00898 0.00131 0.00226 0.00000 0.00227 -1.00671 D181 -1.08008 0.00048 0.00044 0.00000 0.00044 -1.07965 D182 1.01350 -0.00022 -0.00099 0.00000 -0.00101 1.01249 D183 3.11245 0.00186 0.00242 0.00000 0.00243 3.11488 D184 3.14060 -0.00025 -0.00035 0.00000 -0.00035 3.14025 D185 -1.04889 -0.00072 -0.00119 0.00000 -0.00120 -1.05009 D186 1.04710 0.00039 0.00068 0.00000 0.00069 1.04779 D187 -1.07010 -0.00004 -0.00055 0.00000 -0.00055 -1.07065 D188 1.02360 -0.00051 -0.00139 0.00000 -0.00140 1.02220 D189 3.11958 0.00060 0.00048 0.00000 0.00049 3.12007 D190 1.09254 0.00017 0.00061 0.00000 0.00061 1.09315 D191 -3.09694 -0.00030 -0.00023 0.00000 -0.00023 -3.09718 D192 -1.00096 0.00082 0.00165 0.00000 0.00165 -0.99930 D193 -3.14092 0.00071 0.00096 0.00000 0.00096 -3.13996 D194 -1.04785 -0.00007 -0.00007 0.00000 -0.00007 -1.04792 D195 1.05010 0.00078 0.00143 0.00000 0.00143 1.05153 D196 1.06260 -0.00042 0.00029 0.00000 0.00029 1.06289 D197 -3.12751 -0.00121 -0.00073 0.00000 -0.00074 -3.12825 D198 -1.02956 -0.00035 0.00076 0.00000 0.00076 -1.02880 D199 -1.08838 -0.00019 -0.00112 0.00000 -0.00112 -1.08949 D200 1.00470 -0.00097 -0.00214 0.00000 -0.00214 1.00255 D201 3.10265 -0.00011 -0.00065 0.00000 -0.00065 3.10200 D202 0.00830 0.00053 0.00084 0.00000 0.00084 0.00914 D203 -3.13429 0.00071 0.00112 0.00000 0.00111 -3.13318 D204 3.10875 0.00027 0.00062 0.00000 0.00062 3.10937 D205 -0.03384 0.00045 0.00090 0.00000 0.00090 -0.03294 D206 3.13303 -0.00074 -0.00104 0.00000 -0.00104 3.13199 D207 -0.00597 -0.00059 -0.00087 0.00000 -0.00088 -0.00685 D208 0.03491 -0.00045 -0.00082 0.00000 -0.00082 0.03408 D209 -3.10410 -0.00029 -0.00065 0.00000 -0.00066 -3.10476 D210 -3.13271 -0.00020 -0.00039 0.00000 -0.00038 -3.13309 D211 0.00935 -0.00015 -0.00034 0.00000 -0.00033 0.00902 D212 0.00789 -0.00003 -0.00011 0.00000 -0.00011 0.00778 D213 -3.13324 0.00003 -0.00006 0.00000 -0.00006 -3.13330 D214 -3.12496 -0.00024 -0.00038 0.00000 -0.00038 -3.12534 D215 0.01542 -0.00016 -0.00033 0.00000 -0.00033 0.01509 D216 0.01710 -0.00019 -0.00033 0.00000 -0.00033 0.01677 D217 -3.12571 -0.00010 -0.00028 0.00000 -0.00027 -3.12599 D218 3.12895 0.00005 0.00022 0.00000 0.00021 3.12916 D219 -0.01438 0.00014 0.00031 0.00000 0.00031 -0.01407 D220 -0.01386 0.00013 0.00027 0.00000 0.00027 -0.01360 D221 3.12599 0.00022 0.00037 0.00000 0.00037 3.12636 D222 -0.01158 0.00023 0.00049 0.00000 0.00048 -0.01110 D223 3.12743 0.00008 0.00033 0.00000 0.00033 3.12776 D224 3.12828 0.00032 0.00059 0.00000 0.00058 3.12886 D225 -0.01590 0.00017 0.00043 0.00000 0.00043 -0.01547 Item Value Threshold Converged? Maximum Force 0.044699 0.000450 NO RMS Force 0.011588 0.000300 NO Maximum Displacement 0.143729 0.001800 NO RMS Displacement 0.033993 0.001200 NO Predicted change in Energy=-5.079694D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS4 Framework group C1[X(C27H39BN6NiS4)] Deg. of freedom 228 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 -0.774827 -0.977566 0.019223 2 16 0 -2.056159 -0.410702 -1.693658 3 16 0 -4.006825 -0.610671 -1.106298 4 16 0 -3.936882 0.393674 0.671663 5 16 0 -2.354580 -0.559832 1.546140 6 7 0 1.410179 0.164002 1.250496 7 7 0 0.721610 -1.353850 2.672164 8 7 0 1.650227 -0.334769 -1.197898 9 7 0 0.940769 -2.139194 -2.214361 10 7 0 0.703101 1.893844 -0.491585 11 7 0 -0.950174 3.338653 -0.401144 12 5 0 1.769114 0.794673 -0.120625 13 6 0 0.517416 -0.867161 1.409039 14 6 0 2.099012 0.370630 2.440368 15 1 0 2.846366 1.154673 2.601855 16 6 0 1.669535 -0.570179 3.326240 17 1 0 1.992410 -0.710642 4.362335 18 6 0 0.164924 -2.595882 3.307726 19 6 0 -0.459401 -3.504643 2.240926 20 1 0 -0.852673 -4.401715 2.734541 21 1 0 -1.274938 -2.988278 1.722980 22 1 0 0.305907 -3.792966 1.508165 23 6 0 -0.864834 -2.203435 4.381312 24 1 0 -1.264975 -3.114527 4.843574 25 1 0 -0.380297 -1.586852 5.151041 26 1 0 -1.682147 -1.635881 3.923502 27 6 0 1.344931 -3.346580 3.962451 28 1 0 0.963462 -4.260288 4.433926 29 1 0 2.085473 -3.609160 3.195604 30 1 0 1.821138 -2.719189 4.724939 31 6 0 0.652189 -1.262103 -1.199341 32 6 0 2.526849 -0.584049 -2.245018 33 1 0 3.402516 0.025868 -2.489510 34 6 0 2.086299 -1.708128 -2.879574 35 1 0 2.528118 -2.202242 -3.749865 36 6 0 0.200519 -3.365525 -2.655447 37 6 0 -0.706544 -3.885524 -1.528316 38 1 0 -1.223046 -4.784635 -1.885907 39 1 0 -0.099224 -4.135707 -0.648338 40 1 0 -1.445806 -3.124818 -1.252204 41 6 0 -0.641677 -3.010072 -3.898778 42 1 0 -1.184250 -3.904334 -4.231277 43 1 0 -1.355635 -2.219857 -3.645417 44 1 0 0.019899 -2.661827 -4.704242 45 6 0 1.231465 -4.450346 -3.015368 46 1 0 0.695708 -5.351679 -3.335514 47 1 0 1.879242 -4.107894 -3.831009 48 1 0 1.847883 -4.682506 -2.136678 49 6 0 -0.281336 2.387483 0.271164 50 1 0 -0.505056 2.060981 1.293548 51 6 0 0.646122 2.543666 -1.708525 52 1 0 1.319242 2.339352 -2.549613 53 6 0 -0.378673 3.452830 -1.658445 54 1 0 -0.705015 4.149431 -2.437183 55 6 0 -2.120296 4.145119 0.071333 56 6 0 -2.460037 3.735181 1.508694 57 1 0 -3.315412 4.328416 1.850747 58 1 0 -2.717104 2.668808 1.546769 59 1 0 -1.600082 3.924430 2.165221 60 6 0 -1.714058 5.630758 0.023058 61 1 0 -2.558367 6.241496 0.364380 62 1 0 -0.849902 5.797619 0.678739 63 1 0 -1.450453 5.914331 -1.004532 64 6 0 -3.290788 3.858393 -0.884863 65 1 0 -4.164768 4.438331 -0.564171 66 1 0 -3.017321 4.147831 -1.908199 67 1 0 -3.531804 2.787218 -0.860001 68 6 0 3.262871 1.410425 -0.094282 69 6 0 4.360013 0.528447 0.068526 70 1 0 4.172531 -0.553173 0.164359 71 6 0 5.678509 1.006182 0.109020 72 1 0 6.509581 0.295726 0.228426 73 6 0 5.938720 2.386077 -0.001672 74 1 0 6.971652 2.761550 0.014444 75 6 0 4.865058 3.281844 -0.134675 76 1 0 5.052310 4.362479 -0.210301 77 6 0 3.546289 2.792757 -0.173064 78 1 0 2.717079 3.510798 -0.264439 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0861428 0.0811060 0.0667529 Standard basis: def2TZVPP (5D, 7F) There are 2081 symmetry adapted cartesian basis functions of A symmetry. There are 1832 symmetry adapted basis functions of A symmetry. 1832 basis functions, 2803 primitive gaussians, 2081 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6833.0847567011 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 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= 78. 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= 232903 NPrTT= 650294 LenC2= 180183 LenP2D= 345666. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 110 by ecpmxn. NBasis= 1832 RedAO= T EigKep= 6.72D-06 NBF= 1832 NBsUse= 1832 1.00D-06 EigRej= -1.00D+00 NBFU= 1832 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998983 0.001552 0.000536 -0.045052 Ang= 5.17 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= 71004675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1247. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3937 1926. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1390. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 4098 3894. EnCoef did 6 forward-backward iterations Error on total polarization charges = 0.02422 SCF Done: E(RMN15L) = -4506.14184677 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 232903 NPrTT= 650294 LenC2= 180183 LenP2D= 345666. 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 -0.002281931 -0.000815656 -0.000797645 2 16 0.004738721 0.002064497 -0.007077352 3 16 -0.003084895 -0.003082479 0.003277096 4 16 -0.000460641 -0.004777734 -0.004315915 5 16 -0.001124960 0.005731303 0.006120664 6 7 -0.003425178 0.002368999 0.003298330 7 7 -0.001399963 -0.001406658 0.000354714 8 7 0.004131353 0.001446047 -0.001923864 9 7 0.000592019 0.001499112 -0.002133946 10 7 -0.003422144 -0.001811335 -0.002941412 11 7 0.000254418 -0.000731243 -0.002556882 12 5 0.000262846 -0.003428484 0.001755924 13 6 0.003291383 0.002419644 0.000896246 14 6 -0.002985580 0.005990078 0.004006949 15 1 0.000670449 -0.008104702 0.000515954 16 6 0.001419654 0.009940552 -0.004829517 17 1 0.000722587 -0.008319596 -0.001902678 18 6 0.000541436 -0.000825834 0.001513884 19 6 -0.000842016 0.005750202 -0.004535213 20 1 -0.000481928 -0.000262061 0.002501444 21 1 -0.000319823 -0.003950159 0.000842418 22 1 0.001886169 -0.000793796 0.000777952 23 6 0.006185453 -0.000062358 -0.002072261 24 1 -0.001541218 0.000408400 0.002174923 25 1 -0.001980979 0.002536862 0.000241533 26 1 -0.002602553 -0.000549492 -0.000219737 27 6 -0.002291225 -0.003072779 -0.006525093 28 1 -0.000435710 -0.000369838 0.002142478 29 1 0.002686138 0.000714372 0.001391187 30 1 -0.000272503 0.001684536 0.004803512 31 6 0.000707941 -0.002652294 0.005325810 32 6 0.006622007 -0.005383117 0.000819902 33 1 -0.007649492 -0.000784136 0.002360270 34 6 0.007474201 0.004533720 -0.005643747 35 1 -0.008462709 0.001056466 0.000518661 36 6 -0.004677710 -0.004284200 -0.000550044 37 6 0.005525738 0.003663197 -0.005003258 38 1 0.000323024 -0.001811522 0.001726684 39 1 -0.001079446 0.000442667 0.001815983 40 1 -0.003657400 -0.001256019 0.000708077 41 6 0.000897754 0.006579362 0.003132633 42 1 0.000979665 -0.002442020 0.000662565 43 1 -0.001206531 -0.001601211 -0.001566331 44 1 0.002437778 -0.001636271 -0.001554296 45 6 -0.004411675 0.003105846 -0.004592287 46 1 0.000243449 -0.001669829 0.001428234 47 1 0.002850533 -0.003042121 0.003224304 48 1 0.001480899 0.001467664 0.002476680 49 6 -0.001999112 0.003899444 0.004958482 50 1 0.005761627 -0.003658189 -0.003428283 51 6 0.001088271 -0.004382254 -0.008074603 52 1 -0.005376542 0.004107997 0.005459148 53 6 0.009194507 -0.002146099 0.000094162 54 1 -0.005950500 0.002889720 0.005919425 55 6 -0.002761155 0.001039391 -0.001609592 56 6 0.006278757 -0.001762981 -0.000755616 57 1 -0.001735754 0.000059545 -0.000828594 58 1 -0.002427991 0.000340065 0.001219504 59 1 -0.002150614 0.003221508 -0.000122015 60 6 0.002445965 -0.004108838 0.006584315 61 1 -0.001364131 0.000068731 -0.001684182 62 1 0.000067827 0.002824529 -0.001128938 63 1 0.000222394 0.000444107 -0.003358099 64 6 0.002038362 0.004818806 0.002050023 65 1 -0.001671544 -0.000811682 -0.001525823 66 1 -0.000208318 -0.002223173 -0.002338116 67 1 0.000004024 -0.002144652 0.000480016 68 6 0.002558449 0.004736634 -0.002988690 69 6 0.000535834 0.003147967 -0.004259224 70 1 0.000049925 0.000907988 -0.002866974 71 6 0.000673633 0.000473307 0.001607043 72 1 -0.002067818 -0.000552488 -0.003243393 73 6 -0.001328522 -0.001643401 -0.000661654 74 1 -0.002615548 -0.002668878 0.001382533 75 6 0.000998963 0.000483280 0.001776489 76 1 0.000026149 -0.001513233 0.003465584 77 6 0.000135094 -0.001296113 0.001764828 78 1 0.002750363 0.000972381 0.002038713 ------------------------------------------------------------------- Cartesian Forces: Max 0.009940552 RMS 0.003200860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007865336 RMS 0.002112142 Search for a local minimum. Step number 4 out of a maximum of 468 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 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 0.00887 Eigenvalues --- 0.01175 0.01302 0.01336 0.01375 0.01484 Eigenvalues --- 0.01525 0.01617 0.01966 0.02148 0.02182 Eigenvalues --- 0.02202 0.02215 0.02215 0.02245 0.02270 Eigenvalues --- 0.02280 0.02282 0.02284 0.02300 0.02479 Eigenvalues --- 0.02500 0.02505 0.02514 0.02554 0.02558 Eigenvalues --- 0.02595 0.02602 0.02896 0.02911 0.03046 Eigenvalues --- 0.03729 0.03895 0.04272 0.04409 0.04692 Eigenvalues --- 0.04745 0.05062 0.05258 0.05269 0.05611 Eigenvalues --- 0.05635 0.05693 0.05728 0.05731 0.05747 Eigenvalues --- 0.05750 0.05761 0.05781 0.05798 0.05806 Eigenvalues --- 0.05811 0.05815 0.05823 0.05839 0.05858 Eigenvalues --- 0.05894 0.05894 0.05903 0.05922 0.05977 Eigenvalues --- 0.05980 0.05999 0.06675 0.09025 0.10708 Eigenvalues --- 0.12605 0.13010 0.13774 0.14951 0.14985 Eigenvalues --- 0.15049 0.15215 0.15229 0.15311 0.15972 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 0.16016 0.16642 0.17374 Eigenvalues --- 0.18120 0.20313 0.21440 0.21996 0.21999 Eigenvalues --- 0.22736 0.22824 0.22927 0.23055 0.23459 Eigenvalues --- 0.23520 0.23547 0.23579 0.24386 0.24742 Eigenvalues --- 0.24842 0.24974 0.24980 0.24989 0.24997 Eigenvalues --- 0.26017 0.26339 0.27758 0.28989 0.29174 Eigenvalues --- 0.29240 0.29614 0.29638 0.29962 0.29990 Eigenvalues --- 0.30083 0.30146 0.30602 0.31052 0.31293 Eigenvalues --- 0.32536 0.32957 0.32992 0.40361 0.40648 Eigenvalues --- 0.42147 0.42569 0.43928 0.44322 0.44359 Eigenvalues --- 0.45651 0.46668 0.47453 0.48005 0.48293 Eigenvalues --- 0.49091 0.49355 0.50156 0.51163 0.51263 Eigenvalues --- 0.51269 0.51280 0.51290 0.51309 0.51325 Eigenvalues --- 0.51335 0.51338 0.51349 0.51362 0.51371 Eigenvalues --- 0.51377 0.51384 0.51392 0.51398 0.51401 Eigenvalues --- 0.51425 0.51442 0.51458 0.51467 0.51471 Eigenvalues --- 0.51475 0.51477 0.51486 0.51504 0.51515 Eigenvalues --- 0.51536 0.53614 0.55043 0.56070 0.56525 Eigenvalues --- 0.57286 0.57586 0.57606 0.57623 0.57642 Eigenvalues --- 0.57654 0.57671 0.57700 0.57725 0.57733 Eigenvalues --- 0.57758 0.57811 0.58086 RFO step: Lambda=-1.51325464D-02 EMin= 2.29981452D-03 Quartic linear search produced a step of -0.01540. Iteration 1 RMS(Cart)= 0.23098538 RMS(Int)= 0.00669674 Iteration 2 RMS(Cart)= 0.02297331 RMS(Int)= 0.00017486 Iteration 3 RMS(Cart)= 0.00023249 RMS(Int)= 0.00016411 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00016411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18185 0.00341 -0.00011 0.01994 0.01976 4.20161 R2 4.22623 0.00259 -0.00006 0.01908 0.01902 4.24525 R3 3.59230 0.00386 -0.00008 0.01701 0.01686 3.60916 R4 3.58661 0.00069 -0.00005 0.00245 0.00241 3.58902 R5 3.86821 0.00372 -0.00008 0.01088 0.01077 3.87898 R6 3.86112 -0.00066 -0.00003 -0.00137 -0.00137 3.85975 R7 3.86243 0.00611 -0.00021 0.02003 0.01989 3.88232 R8 2.93154 0.00453 -0.00013 0.01670 0.01662 2.94816 R9 2.59482 -0.00067 -0.00001 -0.00101 -0.00094 2.59388 R10 2.62732 -0.00168 -0.00001 -0.00371 -0.00365 2.62366 R11 2.58696 0.00158 -0.00006 0.00348 0.00341 2.59037 R12 2.63244 0.00200 -0.00015 0.00429 0.00405 2.63648 R13 2.83867 0.00210 -0.00004 0.00621 0.00617 2.84484 R14 2.95807 0.00147 -0.00001 0.00651 0.00650 2.96457 R15 2.57449 0.00053 -0.00009 0.00193 0.00185 2.57634 R16 2.62329 -0.00141 -0.00005 -0.00282 -0.00288 2.62042 R17 2.59301 -0.00105 -0.00009 -0.00127 -0.00135 2.59166 R18 2.63247 0.00118 -0.00009 0.00222 0.00213 2.63460 R19 2.83233 0.00314 -0.00005 0.00914 0.00909 2.84142 R20 2.97725 0.00379 -0.00011 0.01377 0.01366 2.99090 R21 2.53151 -0.00241 -0.00013 -0.00335 -0.00339 2.52812 R22 2.60923 -0.00142 -0.00002 -0.00326 -0.00318 2.60605 R23 2.53820 0.00265 -0.00012 0.00524 0.00509 2.54329 R24 2.61879 -0.00092 -0.00011 -0.00145 -0.00169 2.61710 R25 2.83005 0.00238 -0.00004 0.00692 0.00688 2.83693 R26 3.05362 0.00378 -0.00014 0.01534 0.01520 3.06882 R27 2.06952 -0.00665 -0.00173 -0.00810 -0.00983 2.05969 R28 2.57332 -0.00458 -0.00030 -0.00745 -0.00779 2.56553 R29 2.06791 -0.00765 -0.00172 -0.00978 -0.01150 2.05641 R30 2.89917 -0.00074 -0.00020 -0.00183 -0.00203 2.89714 R31 2.90736 0.00029 -0.00018 0.00132 0.00113 2.90849 R32 2.91816 0.00057 -0.00014 0.00219 0.00204 2.92020 R33 2.07273 0.00246 -0.00139 0.00718 0.00579 2.07852 R34 2.07009 0.00185 -0.00137 0.00601 0.00464 2.07473 R35 2.07506 0.00200 -0.00139 0.00634 0.00494 2.08000 R36 2.07344 0.00239 -0.00139 0.00706 0.00567 2.07912 R37 2.07649 0.00280 -0.00140 0.00787 0.00646 2.08296 R38 2.06984 0.00152 -0.00137 0.00539 0.00402 2.07386 R39 2.07239 0.00216 -0.00138 0.00662 0.00523 2.07762 R40 2.07475 0.00257 -0.00140 0.00741 0.00601 2.08076 R41 2.07162 0.00089 -0.00138 0.00422 0.00284 2.07446 R42 2.06886 -0.00661 -0.00171 -0.00807 -0.00979 2.05907 R43 2.57745 -0.00495 -0.00034 -0.00820 -0.00855 2.56890 R44 2.06729 -0.00787 -0.00170 -0.01021 -0.01191 2.05538 R45 2.90526 -0.00136 -0.00011 -0.00406 -0.00418 2.90108 R46 2.91625 -0.00102 -0.00010 -0.00307 -0.00317 2.91308 R47 2.90872 0.00171 -0.00020 0.00581 0.00561 2.91433 R48 2.07272 0.00245 -0.00138 0.00716 0.00578 2.07850 R49 2.07508 0.00149 -0.00140 0.00539 0.00399 2.07907 R50 2.07132 0.00245 -0.00138 0.00716 0.00577 2.07709 R51 2.07410 0.00236 -0.00140 0.00701 0.00561 2.07971 R52 2.06868 0.00187 -0.00136 0.00603 0.00466 2.07335 R53 2.07675 0.00286 -0.00141 0.00798 0.00657 2.08332 R54 2.07176 0.00217 -0.00137 0.00662 0.00524 2.07700 R55 2.07195 0.00077 -0.00139 0.00401 0.00263 2.07458 R56 2.07523 0.00262 -0.00141 0.00752 0.00611 2.08134 R57 2.07175 -0.00744 -0.00174 -0.00942 -0.01116 2.06059 R58 2.07204 -0.00650 -0.00174 -0.00785 -0.00959 2.06246 R59 2.59057 -0.00480 -0.00029 -0.00837 -0.00868 2.58190 R60 2.06853 -0.00712 -0.00171 -0.00894 -0.01065 2.05787 R61 2.89658 0.00043 -0.00023 0.00185 0.00162 2.89819 R62 2.91195 -0.00069 -0.00010 -0.00201 -0.00211 2.90984 R63 2.90709 0.00058 -0.00017 0.00222 0.00205 2.90914 R64 2.07060 0.00192 -0.00138 0.00614 0.00476 2.07536 R65 2.07413 0.00094 -0.00140 0.00435 0.00295 2.07708 R66 2.07557 0.00263 -0.00140 0.00752 0.00612 2.08170 R67 2.07213 0.00199 -0.00139 0.00629 0.00490 2.07703 R68 2.07399 0.00246 -0.00139 0.00720 0.00581 2.07980 R69 2.07512 0.00199 -0.00140 0.00633 0.00493 2.08005 R70 2.07269 0.00225 -0.00138 0.00678 0.00540 2.07809 R71 2.07507 0.00205 -0.00141 0.00643 0.00502 2.08009 R72 2.07537 0.00152 -0.00140 0.00544 0.00404 2.07940 R73 2.67789 -0.00357 -0.00012 -0.00736 -0.00748 2.67041 R74 2.67072 -0.00545 -0.00037 -0.00991 -0.01028 2.66045 R75 2.08233 -0.00297 -0.00181 -0.00181 -0.00361 2.07872 R76 2.65121 -0.00447 -0.00032 -0.00806 -0.00838 2.64284 R77 2.07843 -0.00380 -0.00178 -0.00324 -0.00503 2.07340 R78 2.66181 -0.00582 -0.00068 -0.00909 -0.00977 2.65204 R79 2.07714 -0.00392 -0.00177 -0.00346 -0.00523 2.07191 R80 2.65427 -0.00525 -0.00022 -0.01014 -0.01037 2.64390 R81 2.07746 -0.00377 -0.00177 -0.00322 -0.00499 2.07247 R82 2.65897 -0.00310 -0.00020 -0.00583 -0.00603 2.65293 R83 2.08001 -0.00349 -0.00179 -0.00272 -0.00451 2.07550 A1 1.64247 0.00157 -0.00005 0.00609 0.00584 1.64832 A2 2.80726 -0.00115 0.00004 -0.01013 -0.01013 2.79713 A3 1.54759 -0.00013 0.00002 0.00176 0.00215 1.54974 A4 1.54096 -0.00080 0.00005 0.00413 0.00462 1.54558 A5 1.53779 0.00029 -0.00003 0.00472 0.00461 1.54240 A6 1.88037 -0.00118 -0.00001 -0.01748 -0.01796 1.86241 A7 1.74066 -0.00102 0.00010 -0.00994 -0.01006 1.73060 A8 1.74111 0.00184 -0.00010 0.00655 0.00630 1.74741 A9 1.91970 -0.00283 0.00013 -0.01490 -0.01499 1.90471 A10 2.16251 -0.00001 0.00002 0.00112 0.00095 2.16346 A11 2.19120 -0.00149 0.00005 -0.00992 -0.01016 2.18104 A12 1.91232 0.00131 -0.00008 0.00212 0.00188 1.91420 A13 1.91212 -0.00073 0.00001 -0.00231 -0.00232 1.90980 A14 2.25115 0.00075 -0.00006 0.00202 0.00191 2.25305 A15 2.11609 -0.00007 0.00005 -0.00124 -0.00127 2.11482 A16 2.15017 0.00078 0.00001 0.00726 0.00723 2.15740 A17 2.21520 -0.00071 0.00001 -0.00644 -0.00646 2.20874 A18 1.91727 -0.00008 -0.00002 -0.00123 -0.00126 1.91601 A19 1.90539 -0.00007 -0.00003 0.00092 0.00087 1.90626 A20 2.26117 -0.00242 -0.00005 -0.00921 -0.00936 2.25181 A21 2.11624 0.00251 0.00008 0.00887 0.00886 2.12510 A22 2.23985 0.00406 0.00009 0.01496 0.01451 2.25437 A23 2.16976 -0.00475 0.00003 -0.01792 -0.01831 2.15146 A24 1.87348 0.00068 -0.00012 0.00229 0.00187 1.87535 A25 1.88296 -0.00114 0.00002 -0.00272 -0.00298 1.87998 A26 2.23002 0.00365 -0.00002 0.01306 0.01305 2.24307 A27 2.17012 -0.00250 0.00000 -0.01005 -0.01004 2.16009 A28 1.87273 -0.00077 -0.00002 0.00709 0.00675 1.87948 A29 1.91260 0.00311 0.00002 0.02825 0.02785 1.94045 A30 1.93306 -0.00044 -0.00001 -0.01257 -0.01244 1.92063 A31 1.86498 0.00164 -0.00001 0.01874 0.01813 1.88311 A32 1.93518 0.00043 0.00002 -0.00953 -0.00937 1.92581 A33 1.94278 -0.00374 -0.00001 -0.02916 -0.02893 1.91385 A34 1.98359 -0.00036 0.00005 -0.00225 -0.00236 1.98123 A35 2.42697 0.00226 -0.00002 0.00877 0.00871 2.43568 A36 1.85098 -0.00166 -0.00003 -0.00275 -0.00275 1.84823 A37 2.17816 -0.00518 0.00013 -0.02845 -0.02841 2.14976 A38 1.87320 0.00077 0.00006 0.00167 0.00181 1.87501 A39 2.23182 0.00440 -0.00019 0.02674 0.02645 2.25827 A40 1.87322 0.00027 0.00004 0.00028 0.00025 1.87347 A41 2.18112 -0.00409 0.00013 -0.02303 -0.02293 2.15819 A42 2.22884 0.00382 -0.00017 0.02270 0.02247 2.25132 A43 1.92450 -0.00045 0.00001 0.00123 0.00128 1.92578 A44 1.90962 -0.00058 0.00001 0.00577 0.00577 1.91538 A45 1.87355 0.00256 -0.00001 0.01833 0.01835 1.89191 A46 1.94330 0.00231 -0.00005 0.01076 0.01046 1.95376 A47 1.89423 -0.00265 0.00002 -0.02459 -0.02455 1.86968 A48 1.91729 -0.00120 0.00003 -0.01154 -0.01155 1.90574 A49 1.89382 -0.00155 0.00011 -0.01262 -0.01250 1.88132 A50 1.93106 0.00535 -0.00012 0.03438 0.03416 1.96522 A51 1.91339 0.00025 -0.00002 0.00140 0.00120 1.91460 A52 1.90855 -0.00177 0.00002 -0.00972 -0.00962 1.89894 A53 1.91289 -0.00056 -0.00002 -0.01066 -0.01075 1.90214 A54 1.90405 -0.00175 0.00004 -0.00315 -0.00338 1.90067 A55 1.90315 0.00016 0.00005 -0.00138 -0.00134 1.90182 A56 1.91432 0.00149 -0.00003 0.00824 0.00813 1.92245 A57 1.91766 0.00288 -0.00004 0.01888 0.01875 1.93641 A58 1.90882 -0.00160 0.00001 -0.01399 -0.01397 1.89485 A59 1.91159 -0.00140 -0.00000 -0.00733 -0.00735 1.90424 A60 1.90823 -0.00154 0.00001 -0.00457 -0.00472 1.90351 A61 1.89812 -0.00118 0.00008 -0.01207 -0.01188 1.88624 A62 1.91298 0.00181 -0.00001 0.01286 0.01252 1.92550 A63 1.92689 0.00599 -0.00010 0.03697 0.03661 1.96350 A64 1.91308 -0.00115 -0.00001 -0.01194 -0.01190 1.90118 A65 1.90594 -0.00310 0.00003 -0.02256 -0.02237 1.88357 A66 1.90676 -0.00241 0.00002 -0.00367 -0.00427 1.90249 A67 2.03541 -0.00028 0.00007 0.00120 0.00120 2.03662 A68 2.38749 0.00138 -0.00005 0.00206 0.00197 2.38946 A69 1.85647 -0.00103 -0.00002 -0.00199 -0.00201 1.85447 A70 2.18158 -0.00533 0.00015 -0.02928 -0.02914 2.15243 A71 1.87021 0.00120 0.00002 0.00395 0.00397 1.87418 A72 2.23140 0.00413 -0.00017 0.02530 0.02510 2.25650 A73 1.87389 -0.00001 0.00006 -0.00164 -0.00156 1.87233 A74 2.18002 -0.00343 0.00012 -0.01905 -0.01894 2.16109 A75 2.22927 0.00343 -0.00018 0.02069 0.02050 2.24977 A76 1.93091 -0.00079 0.00002 -0.00258 -0.00261 1.92831 A77 1.89461 0.00008 -0.00003 0.01123 0.01119 1.90579 A78 1.89091 0.00204 0.00002 0.01285 0.01284 1.90375 A79 1.92474 0.00219 -0.00005 0.01218 0.01194 1.93667 A80 1.90522 -0.00230 0.00001 -0.02354 -0.02350 1.88172 A81 1.91715 -0.00122 0.00004 -0.01003 -0.01002 1.90713 A82 1.89238 -0.00147 0.00011 -0.01244 -0.01226 1.88012 A83 1.91588 0.00162 -0.00003 0.01030 0.01008 1.92596 A84 1.92609 0.00414 -0.00009 0.02664 0.02642 1.95251 A85 1.91234 -0.00098 -0.00002 -0.01134 -0.01134 1.90100 A86 1.91074 -0.00155 0.00000 -0.01056 -0.01046 1.90028 A87 1.90633 -0.00180 0.00003 -0.00290 -0.00322 1.90311 A88 1.90307 0.00030 0.00004 -0.00050 -0.00046 1.90260 A89 1.91318 0.00223 -0.00002 0.01520 0.01511 1.92828 A90 1.91236 0.00155 -0.00002 0.00844 0.00836 1.92071 A91 1.91331 -0.00112 -0.00001 -0.00548 -0.00551 1.90779 A92 1.91107 -0.00170 0.00000 -0.01467 -0.01466 1.89641 A93 1.91082 -0.00126 -0.00000 -0.00299 -0.00312 1.90769 A94 1.89695 -0.00131 0.00008 -0.01316 -0.01295 1.88400 A95 1.92787 0.00605 -0.00011 0.03718 0.03679 1.96466 A96 1.91543 0.00207 -0.00003 0.01485 0.01446 1.92989 A97 1.90526 -0.00322 0.00003 -0.02419 -0.02397 1.88129 A98 1.91151 -0.00117 -0.00001 -0.01177 -0.01171 1.89980 A99 1.90671 -0.00248 0.00003 -0.00348 -0.00415 1.90256 A100 1.91972 -0.00116 0.00003 -0.00288 -0.00316 1.91656 A101 2.17876 -0.00069 -0.00000 -0.00580 -0.00609 2.17267 A102 2.18471 0.00185 -0.00003 0.00866 0.00831 2.19302 A103 2.16887 -0.00628 0.00012 -0.03426 -0.03418 2.13469 A104 1.88680 0.00068 0.00012 0.00014 0.00027 1.88707 A105 2.22751 0.00561 -0.00024 0.03416 0.03389 2.26140 A106 1.86167 0.00094 -0.00005 0.00289 0.00238 1.86405 A107 2.18333 -0.00592 0.00020 -0.03294 -0.03285 2.15047 A108 2.23818 0.00498 -0.00015 0.02987 0.02951 2.26769 A109 1.90181 0.00091 0.00000 0.01244 0.01235 1.91417 A110 1.87896 -0.00035 0.00002 -0.00550 -0.00541 1.87355 A111 1.87342 0.00029 -0.00001 0.00741 0.00728 1.88070 A112 1.92374 -0.00091 -0.00002 -0.01057 -0.01056 1.91318 A113 1.94376 0.00063 -0.00001 0.00631 0.00614 1.94989 A114 1.93993 -0.00053 0.00002 -0.00947 -0.00943 1.93050 A115 1.89755 -0.00131 0.00008 -0.01262 -0.01246 1.88508 A116 1.92227 0.00348 -0.00007 0.02350 0.02323 1.94550 A117 1.91867 0.00234 -0.00006 0.01495 0.01467 1.93334 A118 1.90959 -0.00150 0.00001 -0.01136 -0.01124 1.89835 A119 1.90851 -0.00163 0.00001 -0.01636 -0.01629 1.89221 A120 1.90715 -0.00143 0.00002 0.00145 0.00102 1.90817 A121 1.90101 -0.00007 0.00006 -0.00326 -0.00317 1.89785 A122 1.91287 0.00201 -0.00002 0.01304 0.01290 1.92577 A123 1.91939 0.00332 -0.00006 0.02011 0.01994 1.93932 A124 1.91307 -0.00129 -0.00001 -0.00951 -0.00950 1.90357 A125 1.90953 -0.00210 0.00001 -0.01511 -0.01506 1.89447 A126 1.90793 -0.00188 0.00001 -0.00539 -0.00563 1.90230 A127 1.90286 -0.00005 0.00004 -0.00252 -0.00246 1.90040 A128 1.91840 0.00250 -0.00005 0.01418 0.01405 1.93245 A129 1.91208 0.00198 -0.00001 0.01358 0.01348 1.92556 A130 1.90875 -0.00194 0.00001 -0.01566 -0.01562 1.89313 A131 1.91158 -0.00090 -0.00001 -0.00474 -0.00475 1.90683 A132 1.91011 -0.00161 0.00001 -0.00493 -0.00510 1.90501 A133 2.07192 0.00042 0.00007 0.00109 0.00114 2.07306 A134 2.16178 0.00135 0.00006 0.00461 0.00465 2.16643 A135 2.04868 -0.00178 -0.00013 -0.00618 -0.00634 2.04235 A136 2.08195 -0.00156 -0.00002 -0.00695 -0.00698 2.07497 A137 2.11647 0.00250 0.00006 0.01038 0.01044 2.12691 A138 2.08476 -0.00094 -0.00004 -0.00342 -0.00346 2.08130 A139 2.08668 0.00163 -0.00001 0.00835 0.00834 2.09501 A140 2.10010 -0.00160 0.00006 -0.00743 -0.00737 2.09273 A141 2.09641 -0.00003 -0.00005 -0.00092 -0.00097 2.09544 A142 2.10260 -0.00075 -0.00002 -0.00376 -0.00378 2.09882 A143 2.08403 0.00029 -0.00001 0.00074 0.00073 2.08476 A144 2.09656 0.00046 0.00003 0.00302 0.00305 2.09960 A145 2.09810 -0.00064 -0.00002 -0.00286 -0.00288 2.09522 A146 2.09133 0.00092 0.00001 0.00377 0.00378 2.09510 A147 2.09375 -0.00028 0.00001 -0.00090 -0.00089 2.09286 A148 2.12517 -0.00032 0.00001 -0.00100 -0.00100 2.12418 A149 2.08474 0.00068 -0.00004 0.00357 0.00353 2.08827 A150 2.07327 -0.00037 0.00003 -0.00257 -0.00255 2.07072 A151 3.19006 0.00143 -0.00002 0.00785 0.00800 3.19806 A152 3.08919 0.00273 -0.00003 0.05121 0.05122 3.14041 D1 -0.40644 -0.00184 0.00005 -0.04103 -0.04096 -0.44741 D2 -2.09305 -0.00346 0.00002 -0.06730 -0.06727 -2.16032 D3 2.78755 -0.00457 0.00008 -0.09224 -0.09219 2.69537 D4 -0.17265 0.00202 -0.00002 0.03381 0.03375 -0.13890 D5 2.63678 0.00093 0.00001 0.02484 0.02495 2.66173 D6 -0.33122 -0.00061 -0.00002 -0.01843 -0.01845 -0.34968 D7 2.54680 0.00049 -0.00002 0.00327 0.00328 2.55008 D8 -2.03484 -0.00269 -0.00003 -0.04550 -0.04543 -2.08027 D9 0.84318 -0.00159 -0.00003 -0.02380 -0.02370 0.81948 D10 1.07299 0.00043 -0.00007 0.00607 0.00610 1.07909 D11 -2.33217 0.00153 -0.00007 0.02777 0.02783 -2.30434 D12 1.86718 -0.00104 0.00010 -0.00314 -0.00307 1.86411 D13 -1.16508 -0.00189 0.00009 -0.02117 -0.02112 -1.18620 D14 -0.94479 0.00016 0.00006 0.00824 0.00824 -0.93655 D15 2.30613 -0.00070 0.00006 -0.00979 -0.00981 2.29632 D16 0.85087 0.00168 -0.00004 0.03882 0.03846 0.88933 D17 -0.90754 -0.00174 0.00007 -0.02468 -0.02458 -0.93212 D18 0.68079 -0.00019 -0.00005 -0.01001 -0.01008 0.67071 D19 -0.54503 0.00046 0.00004 0.03980 0.03984 -0.50519 D20 1.47375 0.00358 0.00002 0.08038 0.08049 1.55424 D21 -2.65940 0.00068 0.00003 0.05444 0.05438 -2.60502 D22 2.37766 -0.00054 0.00003 -0.00209 -0.00187 2.37579 D23 -1.88675 0.00258 0.00001 0.03849 0.03878 -1.84796 D24 0.26329 -0.00031 0.00002 0.01255 0.01267 0.27596 D25 -0.43626 -0.00015 0.00000 -0.02875 -0.02881 -0.46506 D26 2.88395 -0.00145 0.00001 -0.04523 -0.04516 2.83878 D27 2.89397 0.00099 -0.00000 0.00869 0.00874 2.90271 D28 -0.06901 -0.00030 0.00000 -0.00779 -0.00762 -0.07663 D29 0.23078 0.00041 0.00001 0.01985 0.01990 0.25068 D30 -2.90835 0.00087 -0.00000 0.03449 0.03415 -2.87420 D31 -3.10328 -0.00055 0.00001 -0.01684 -0.01661 -3.11989 D32 0.04077 -0.00010 -0.00000 -0.00221 -0.00235 0.03841 D33 -2.81910 -0.00057 -0.00000 -0.00582 -0.00602 -2.82513 D34 0.07154 0.00056 0.00000 0.01475 0.01457 0.08611 D35 0.41703 0.00004 -0.00003 0.01315 0.01298 0.43001 D36 -2.97551 0.00117 -0.00002 0.03371 0.03357 -2.94194 D37 -0.04774 -0.00075 -0.00000 -0.01657 -0.01650 -0.06424 D38 3.09691 -0.00002 -0.00002 0.00103 0.00083 3.09774 D39 3.00792 -0.00125 0.00001 -0.03359 -0.03352 2.97440 D40 -0.13062 -0.00052 0.00000 -0.01599 -0.01619 -0.14681 D41 0.23254 0.00000 0.00001 -0.05240 -0.05249 0.18006 D42 -1.91044 -0.00220 0.00006 -0.07053 -0.07041 -1.98085 D43 2.29294 -0.00193 0.00002 -0.07051 -0.07056 2.22238 D44 -2.80482 0.00070 -0.00002 -0.03147 -0.03151 -2.83633 D45 1.33538 -0.00151 0.00003 -0.04960 -0.04944 1.28594 D46 -0.74442 -0.00124 -0.00000 -0.04958 -0.04958 -0.79401 D47 0.70576 0.00057 -0.00004 -0.02096 -0.02098 0.68478 D48 -1.34437 -0.00348 -0.00005 -0.06689 -0.06692 -1.41129 D49 2.81880 -0.00020 -0.00004 -0.03752 -0.03746 2.78134 D50 -2.39675 0.00075 -0.00002 -0.00600 -0.00611 -2.40286 D51 1.83631 -0.00330 -0.00004 -0.05193 -0.05205 1.78426 D52 -0.28371 -0.00002 -0.00003 -0.02256 -0.02259 -0.30630 D53 0.16250 -0.00074 -0.00001 0.00085 0.00079 0.16329 D54 -3.05703 0.00000 -0.00001 0.01389 0.01381 -3.04323 D55 -3.01231 -0.00091 -0.00002 -0.01201 -0.01205 -3.02436 D56 0.05134 -0.00017 -0.00002 0.00104 0.00097 0.05231 D57 -0.06472 0.00006 -0.00001 -0.00680 -0.00687 -0.07159 D58 3.07455 -0.00008 0.00001 -0.01661 -0.01642 3.05813 D59 3.11164 0.00020 -0.00000 0.00633 0.00611 3.11775 D60 -0.03228 0.00006 0.00002 -0.00348 -0.00344 -0.03572 D61 2.98871 0.00101 0.00001 0.01858 0.01863 3.00734 D62 -0.05104 0.00020 0.00000 0.00168 0.00173 -0.04931 D63 -0.12251 0.00022 0.00005 -0.00387 -0.00371 -0.12622 D64 3.12093 -0.00059 0.00003 -0.02078 -0.02061 3.10031 D65 0.03195 -0.00011 0.00001 -0.00377 -0.00379 0.02816 D66 -3.10954 -0.00008 0.00001 -0.00300 -0.00309 -3.11264 D67 -3.13703 0.00051 -0.00002 0.01613 0.01626 -3.12077 D68 0.00466 0.00054 -0.00002 0.01690 0.01696 0.02162 D69 -0.36270 0.00105 -0.00002 0.10341 0.10343 -0.25927 D70 1.75147 0.00333 -0.00009 0.12408 0.12390 1.87538 D71 -2.45054 0.00307 -0.00005 0.12576 0.12579 -2.32475 D72 2.81245 0.00023 0.00001 0.07877 0.07879 2.89124 D73 -1.35656 0.00250 -0.00006 0.09943 0.09927 -1.25730 D74 0.72461 0.00225 -0.00002 0.10112 0.10115 0.82576 D75 0.14417 0.00201 -0.00002 0.12701 0.12663 0.27080 D76 2.16787 0.00358 -0.00003 0.15995 0.16016 2.32803 D77 -2.00011 0.00294 -0.00002 0.14305 0.14305 -1.85707 D78 -3.01387 0.00028 -0.00002 0.06642 0.06610 -2.94777 D79 -0.99017 0.00185 -0.00004 0.09935 0.09963 -0.89054 D80 1.12503 0.00121 -0.00002 0.08245 0.08252 1.20756 D81 3.11104 -0.00294 -0.00001 -0.08044 -0.08087 3.03017 D82 -0.03019 -0.00116 -0.00000 -0.03613 -0.03683 -0.06701 D83 -0.01632 -0.00140 -0.00000 -0.02782 -0.02766 -0.04398 D84 3.12564 0.00038 -0.00000 0.01648 0.01639 -3.14116 D85 0.03230 0.00098 0.00001 0.03571 0.03529 0.06759 D86 -3.11254 0.00153 0.00002 0.04660 0.04595 -3.06659 D87 -3.12281 -0.00040 0.00001 -0.01394 -0.01373 -3.13654 D88 0.01554 0.00015 0.00002 -0.00304 -0.00307 0.01247 D89 0.01079 0.00211 -0.00001 0.04760 0.04731 0.05810 D90 -3.13116 0.00032 -0.00002 0.00311 0.00262 -3.12854 D91 3.13876 0.00271 -0.00002 0.07097 0.07085 -3.07358 D92 -0.00320 0.00092 -0.00002 0.02647 0.02616 0.02297 D93 -0.00085 -0.00196 0.00003 -0.04808 -0.04795 -0.04880 D94 -3.13817 -0.00042 0.00001 -0.00824 -0.00911 3.13591 D95 -3.12940 -0.00260 0.00003 -0.07067 -0.07032 3.08346 D96 0.01647 -0.00105 0.00001 -0.03084 -0.03149 -0.01502 D97 0.01542 0.00113 -0.00002 0.03410 0.03408 0.04950 D98 2.10170 0.00035 -0.00003 0.02526 0.02520 2.12690 D99 -2.09164 -0.00031 -0.00000 0.01513 0.01508 -2.07656 D100 3.14131 0.00185 -0.00002 0.06113 0.06115 -3.08073 D101 -1.05560 0.00107 -0.00004 0.05229 0.05227 -1.00332 D102 1.03425 0.00040 -0.00000 0.04216 0.04215 1.07639 D103 1.13569 -0.00116 -0.00001 -0.02680 -0.02685 1.10884 D104 -1.96168 -0.00075 -0.00001 -0.01345 -0.01345 -1.97513 D105 -0.94136 -0.00020 0.00001 -0.02138 -0.02142 -0.96278 D106 2.24446 0.00022 0.00001 -0.00803 -0.00802 2.23644 D107 -3.01500 -0.00010 0.00001 -0.01971 -0.01967 -3.03467 D108 0.17082 0.00032 0.00002 -0.00636 -0.00627 0.16455 D109 0.00410 0.00055 0.00000 0.01134 0.01140 0.01550 D110 -3.14065 -0.00022 0.00001 -0.00700 -0.00728 3.13526 D111 -3.13493 0.00104 -0.00001 0.02666 0.02694 -3.10800 D112 0.00350 0.00027 -0.00000 0.00833 0.00826 0.01176 D113 3.13829 -0.00053 0.00002 -0.02198 -0.02191 3.11638 D114 -1.05105 -0.00044 0.00003 -0.02108 -0.02113 -1.07218 D115 1.04969 0.00094 -0.00001 -0.00228 -0.00223 1.04746 D116 -1.02177 -0.00001 0.00000 -0.00657 -0.00648 -1.02825 D117 1.07208 0.00008 0.00001 -0.00566 -0.00570 1.06637 D118 -3.11037 0.00146 -0.00003 0.01313 0.01320 -3.09717 D119 1.09065 -0.00180 0.00002 -0.03034 -0.03033 1.06032 D120 -3.09869 -0.00171 0.00003 -0.02944 -0.02955 -3.12824 D121 -0.99795 -0.00033 -0.00001 -0.01064 -0.01065 -1.00860 D122 -3.13846 0.00006 -0.00002 0.01308 0.01312 -3.12534 D123 -1.04861 -0.00089 0.00000 0.00012 0.00012 -1.04848 D124 1.04947 -0.00007 -0.00002 0.01143 0.01150 1.06097 D125 1.01297 -0.00050 -0.00000 0.00047 0.00041 1.01339 D126 3.10282 -0.00146 0.00002 -0.01249 -0.01258 3.09024 D127 -1.08229 -0.00063 -0.00000 -0.00117 -0.00121 -1.08349 D128 -1.08590 0.00213 -0.00001 0.03198 0.03200 -1.05390 D129 1.00395 0.00117 0.00001 0.01902 0.01900 1.02295 D130 3.10203 0.00200 -0.00002 0.03033 0.03037 3.13240 D131 -3.14070 0.00087 -0.00001 0.03724 0.03724 -3.10347 D132 -1.04952 -0.00016 0.00001 0.02307 0.02294 -1.02658 D133 1.05168 0.00179 -0.00003 0.05009 0.05030 1.10198 D134 -1.06076 0.00032 0.00001 0.03553 0.03535 -1.02541 D135 1.03042 -0.00071 0.00003 0.02136 0.02105 1.05147 D136 3.13162 0.00124 -0.00001 0.04838 0.04841 -3.10316 D137 1.06761 0.00073 -0.00002 0.02602 0.02609 1.09371 D138 -3.12439 -0.00030 -0.00000 0.01185 0.01180 -3.11260 D139 -1.02319 0.00165 -0.00005 0.03887 0.03915 -0.98404 D140 -0.00002 0.00004 -0.00002 0.00439 0.00438 0.00436 D141 3.14146 0.00001 -0.00002 0.00359 0.00363 -3.13809 D142 3.13915 -0.00012 0.00001 -0.00588 -0.00603 3.13313 D143 -0.00254 -0.00016 0.00000 -0.00668 -0.00678 -0.00932 D144 -3.13384 0.00069 -0.00004 0.02497 0.02486 -3.10898 D145 -1.04531 -0.00043 -0.00002 0.00974 0.00958 -1.03572 D146 1.05671 0.00101 -0.00006 0.02966 0.02968 1.08638 D147 1.05311 -0.00033 0.00002 0.00471 0.00467 1.05778 D148 -3.14154 -0.00145 0.00004 -0.01052 -0.01061 3.13103 D149 -1.03952 -0.00001 -0.00000 0.00940 0.00948 -1.03005 D150 -1.05463 0.00127 -0.00001 0.02449 0.02454 -1.03009 D151 1.03390 0.00016 0.00002 0.00926 0.00926 1.04316 D152 3.13592 0.00160 -0.00003 0.02918 0.02935 -3.11792 D153 3.13746 -0.00007 0.00003 -0.01200 -0.01206 3.12540 D154 -1.05115 0.00009 0.00003 -0.00982 -0.00990 -1.06104 D155 1.04610 0.00089 0.00001 0.00113 0.00110 1.04720 D156 -1.02776 0.00036 0.00000 -0.00049 -0.00042 -1.02817 D157 1.06683 0.00053 0.00000 0.00169 0.00174 1.06857 D158 -3.11911 0.00132 -0.00002 0.01264 0.01274 -3.10637 D159 1.07283 -0.00188 0.00000 -0.02839 -0.02839 1.04444 D160 -3.11577 -0.00171 0.00000 -0.02620 -0.02623 3.14118 D161 -1.01853 -0.00092 -0.00002 -0.01525 -0.01523 -1.03376 D162 3.13805 -0.00114 0.00002 -0.03889 -0.03887 3.09918 D163 -1.05530 -0.00226 0.00004 -0.05433 -0.05454 -1.10984 D164 1.04803 -0.00016 -0.00000 -0.02542 -0.02524 1.02279 D165 1.03415 -0.00005 -0.00002 -0.02958 -0.02943 1.00472 D166 3.12399 -0.00117 0.00001 -0.04501 -0.04511 3.07888 D167 -1.05586 0.00094 -0.00004 -0.01610 -0.01581 -1.07167 D168 -1.07822 -0.00054 0.00002 -0.02350 -0.02355 -1.10177 D169 1.01162 -0.00166 0.00004 -0.03894 -0.03923 0.97239 D170 3.11495 0.00044 -0.00000 -0.01002 -0.00993 3.10502 D171 -0.00899 0.00112 -0.00003 0.03130 0.03131 0.02232 D172 3.12815 -0.00053 -0.00001 -0.01041 -0.01127 3.11688 D173 3.12922 0.00167 -0.00002 0.04250 0.04283 -3.11114 D174 -0.01683 0.00002 0.00000 0.00079 0.00024 -0.01658 D175 3.14021 -0.00062 0.00001 -0.00159 -0.00160 3.13861 D176 -1.05084 -0.00117 0.00003 -0.00914 -0.00929 -1.06013 D177 1.05155 0.00077 -0.00002 0.01715 0.01723 1.06878 D178 1.08195 -0.00022 -0.00000 0.00382 0.00383 1.08578 D179 -3.10910 -0.00076 0.00002 -0.00374 -0.00386 -3.11295 D180 -1.00671 0.00118 -0.00004 0.02256 0.02266 -0.98405 D181 -1.07965 0.00068 -0.00001 0.01913 0.01916 -1.06048 D182 1.01249 0.00014 0.00002 0.01157 0.01148 1.02397 D183 3.11488 0.00207 -0.00004 0.03787 0.03799 -3.13031 D184 3.14025 -0.00019 0.00001 -0.00007 -0.00007 3.14018 D185 -1.05009 -0.00061 0.00002 -0.00581 -0.00587 -1.05596 D186 1.04779 0.00041 -0.00001 0.00827 0.00833 1.05612 D187 -1.07065 0.00019 0.00001 0.00570 0.00569 -1.06497 D188 1.02220 -0.00023 0.00002 -0.00005 -0.00012 1.02208 D189 3.12007 0.00079 -0.00001 0.01403 0.01408 3.13416 D190 1.09315 -0.00003 -0.00001 -0.00044 -0.00043 1.09273 D191 -3.09718 -0.00045 0.00000 -0.00618 -0.00623 -3.10341 D192 -0.99930 0.00057 -0.00003 0.00790 0.00797 -0.99133 D193 -3.13996 0.00080 -0.00001 0.00153 0.00153 -3.13843 D194 -1.04792 -0.00010 0.00000 -0.01060 -0.01064 -1.05856 D195 1.05153 0.00073 -0.00002 0.00067 0.00071 1.05224 D196 1.06289 -0.00086 -0.00000 -0.02188 -0.02189 1.04100 D197 -3.12825 -0.00175 0.00001 -0.03401 -0.03407 3.12087 D198 -1.02880 -0.00093 -0.00001 -0.02274 -0.02272 -1.05152 D199 -1.08949 0.00025 0.00002 -0.00592 -0.00589 -1.09538 D200 1.00255 -0.00064 0.00003 -0.01804 -0.01806 0.98449 D201 3.10200 0.00018 0.00001 -0.00677 -0.00671 3.09529 D202 0.00914 0.00050 -0.00001 0.01604 0.01601 0.02514 D203 -3.13318 0.00065 -0.00002 0.02012 0.02009 -3.11308 D204 3.10937 0.00019 -0.00001 0.00382 0.00382 3.11319 D205 -0.03294 0.00034 -0.00001 0.00790 0.00791 -0.02503 D206 3.13199 -0.00076 0.00002 -0.02174 -0.02171 3.11028 D207 -0.00685 -0.00058 0.00001 -0.01703 -0.01699 -0.02384 D208 0.03408 -0.00041 0.00001 -0.00873 -0.00870 0.02538 D209 -3.10476 -0.00022 0.00001 -0.00401 -0.00397 -3.10873 D210 -3.13309 -0.00016 0.00001 -0.00421 -0.00422 -3.13731 D211 0.00902 -0.00009 0.00001 -0.00242 -0.00244 0.00658 D212 0.00778 -0.00001 0.00000 -0.00012 -0.00012 0.00766 D213 -3.13330 0.00006 0.00000 0.00166 0.00166 -3.13163 D214 -3.12534 -0.00025 0.00001 -0.00608 -0.00607 -3.13140 D215 0.01509 -0.00011 0.00001 -0.00261 -0.00262 0.01247 D216 0.01677 -0.00018 0.00001 -0.00429 -0.00428 0.01249 D217 -3.12599 -0.00004 0.00000 -0.00082 -0.00083 -3.12682 D218 3.12916 -0.00004 -0.00000 -0.00114 -0.00113 3.12803 D219 -0.01407 0.00008 -0.00000 0.00196 0.00196 -0.01211 D220 -0.01360 0.00009 -0.00000 0.00231 0.00232 -0.01128 D221 3.12636 0.00021 -0.00001 0.00541 0.00541 3.13177 D222 -0.01110 0.00014 -0.00001 0.00372 0.00374 -0.00736 D223 3.12776 -0.00004 -0.00001 -0.00096 -0.00093 3.12683 D224 3.12886 0.00026 -0.00001 0.00681 0.00682 3.13568 D225 -0.01547 0.00008 -0.00001 0.00213 0.00215 -0.01332 Item Value Threshold Converged? Maximum Force 0.007865 0.000450 NO RMS Force 0.002112 0.000300 NO Maximum Displacement 1.098995 0.001800 NO RMS Displacement 0.246930 0.001200 NO Predicted change in Energy=-1.023932D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS4 Framework group C1[X(C27H39BN6NiS4)] Deg. of freedom 228 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 -1.209860 0.563744 0.028237 2 16 0 -0.974731 2.026069 -1.630021 3 16 0 -1.869092 3.767401 -1.012507 4 16 0 -0.959010 3.973642 0.804358 5 16 0 -1.370691 2.135765 1.624985 6 7 0 0.480382 -1.264304 1.222022 7 7 0 -1.191895 -1.099050 2.625570 8 7 0 0.078659 -1.553839 -1.255246 9 7 0 -1.840718 -1.324879 -2.279822 10 7 0 2.057664 -0.137729 -0.500220 11 7 0 3.295992 1.670001 -0.358135 12 5 0 1.191607 -1.417517 -0.158051 13 6 0 -0.760596 -0.701321 1.386706 14 6 0 0.854370 -1.920431 2.387028 15 1 0 1.811346 -2.428801 2.504222 16 6 0 -0.175342 -1.809331 3.264796 17 1 0 -0.256563 -2.198524 4.277771 18 6 0 -2.562208 -0.979232 3.237279 19 6 0 -3.582732 -0.547128 2.177934 20 1 0 -4.569253 -0.498246 2.661851 21 1 0 -3.351690 0.435205 1.745468 22 1 0 -3.616997 -1.293419 1.369607 23 6 0 -2.517585 -0.001779 4.425322 24 1 0 -3.520637 0.063317 4.872684 25 1 0 -1.814594 -0.367358 5.191558 26 1 0 -2.204156 0.998110 4.099202 27 6 0 -2.994221 -2.374062 3.743027 28 1 0 -4.010849 -2.288494 4.152780 29 1 0 -3.003718 -3.096177 2.911848 30 1 0 -2.340137 -2.753532 4.538798 31 6 0 -1.082657 -0.839739 -1.244999 32 6 0 0.079616 -2.432766 -2.327779 33 1 0 0.912954 -3.096168 -2.557340 34 6 0 -1.113111 -2.296481 -2.965594 35 1 0 -1.480478 -2.818857 -3.846031 36 6 0 -3.231240 -0.935036 -2.698541 37 6 0 -3.920394 -0.128903 -1.588581 38 1 0 -4.941008 0.102378 -1.927141 39 1 0 -3.977174 -0.722187 -0.663797 40 1 0 -3.393368 0.812568 -1.378821 41 6 0 -3.157563 -0.121939 -4.006125 42 1 0 -4.177792 0.147506 -4.318703 43 1 0 -2.570381 0.792780 -3.856849 44 1 0 -2.693191 -0.727273 -4.801937 45 6 0 -4.061767 -2.211991 -2.939354 46 1 0 -5.084548 -1.906388 -3.201176 47 1 0 -3.670970 -2.818998 -3.766412 48 1 0 -4.097030 -2.828507 -2.027355 49 6 0 2.462432 0.849162 0.307235 50 1 0 2.187056 0.938912 1.358485 51 6 0 2.609489 0.092163 -1.742983 52 1 0 2.430600 -0.569698 -2.592162 53 6 0 3.367628 1.226334 -1.668100 54 1 0 3.971795 1.714844 -2.431132 55 6 0 4.052625 2.857181 0.163241 56 6 0 3.804764 3.006633 1.669340 57 1 0 4.371738 3.878647 2.021837 58 1 0 2.739366 3.165646 1.887868 59 1 0 4.159903 2.117326 2.213863 60 6 0 5.548665 2.595933 -0.091055 61 1 0 6.125323 3.454166 0.281719 62 1 0 5.873659 1.687291 0.438122 63 1 0 5.753304 2.477008 -1.166023 64 6 0 3.578463 4.096105 -0.617877 65 1 0 4.124443 4.977866 -0.252235 66 1 0 3.783152 3.980401 -1.693206 67 1 0 2.499038 4.250849 -0.470513 68 6 0 2.141931 -2.734350 -0.151299 69 6 0 1.542905 -4.004802 0.003719 70 1 0 0.448281 -4.069054 0.091429 71 6 0 2.302379 -5.178135 0.052402 72 1 0 1.805633 -6.149396 0.169612 73 6 0 3.700711 -5.111074 -0.046094 74 1 0 4.301060 -6.028088 -0.018203 75 6 0 4.322004 -3.864389 -0.177355 76 1 0 5.414863 -3.799590 -0.242292 77 6 0 3.547319 -2.694556 -0.224362 78 1 0 4.059552 -1.727121 -0.313613 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0841140 0.0789318 0.0639949 Standard basis: def2TZVPP (5D, 7F) There are 2081 symmetry adapted cartesian basis functions of A symmetry. There are 1832 symmetry adapted basis functions of A symmetry. 1832 basis functions, 2803 primitive gaussians, 2081 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6750.3235547744 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 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= 78. 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= 232903 NPrTT= 650294 LenC2= 178502 LenP2D= 341970. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 110 by ecpmxn. NBasis= 1832 RedAO= T EigKep= 6.22D-06 NBF= 1832 NBsUse= 1832 1.00D-06 EigRej= -1.00D+00 NBFU= 1832 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.784608 -0.014251 -0.007798 0.619780 Ang= -76.63 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= 77571675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2578. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3294 1787. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 4919. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3340 599. EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.02439 SCF Done: E(RMN15L) = -4506.14174677 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 232903 NPrTT= 650294 LenC2= 178502 LenP2D= 341970. 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 -0.002866220 0.000017714 0.000585375 2 16 0.003703158 0.001422225 -0.005996902 3 16 -0.000331335 -0.000098491 0.003242566 4 16 -0.001238701 -0.000380367 -0.006754083 5 16 0.000453835 0.003525434 0.002455545 6 7 -0.001437402 -0.002668092 -0.001390462 7 7 -0.002403968 -0.001645585 -0.000471712 8 7 -0.001154653 0.001628507 -0.002577871 9 7 -0.001634841 -0.000877996 -0.001169658 10 7 -0.004208352 -0.005479410 0.003046834 11 7 -0.001785952 -0.003984549 0.001025129 12 5 0.002098098 -0.000679455 0.002549199 13 6 0.004481940 0.000052462 0.002572045 14 6 -0.001346141 0.004761374 0.000986927 15 1 -0.000155568 -0.003559640 0.000565148 16 6 0.000944579 0.005062600 0.000004723 17 1 0.000031523 -0.003824917 0.000364640 18 6 0.000540834 -0.000392899 -0.000504268 19 6 -0.001403186 0.001436671 -0.001728372 20 1 0.000277822 -0.000153376 0.001038438 21 1 0.000362935 -0.000519925 0.001091891 22 1 0.000305986 0.000428089 0.000539216 23 6 0.002941775 0.000166226 -0.001905514 24 1 -0.000356946 0.000343791 0.000669850 25 1 -0.000526276 0.000422418 0.000133651 26 1 -0.000827184 -0.000843979 -0.000572815 27 6 0.000006238 -0.001016238 -0.003264649 28 1 0.000256882 -0.000417282 0.000800697 29 1 0.000647228 0.000351316 0.000239396 30 1 -0.000648830 0.001306127 0.000399958 31 6 -0.000391305 -0.000586360 0.004572930 32 6 0.004935617 -0.000815336 -0.000499422 33 1 -0.003113931 -0.000610832 0.001320925 34 6 0.003571304 0.000344794 -0.002118782 35 1 -0.003223507 -0.001042928 0.001399901 36 6 -0.002071997 -0.000235519 0.000215806 37 6 0.000820611 0.000171638 -0.002391715 38 1 0.000176950 -0.000545607 0.001026406 39 1 -0.000055115 -0.000901345 -0.000087872 40 1 -0.000120224 -0.001147151 0.001248162 41 6 0.000515733 0.004448068 0.000676894 42 1 0.000363481 -0.000456208 0.000109401 43 1 -0.001429205 -0.000399431 -0.001136130 44 1 0.000289163 -0.000714773 -0.000395745 45 6 -0.001884210 0.002629187 -0.001676945 46 1 0.000024694 -0.000413824 0.001034851 47 1 0.001462096 -0.000285684 -0.000747933 48 1 0.000256979 0.000345132 0.000406648 49 6 0.000567397 0.007564804 0.000663279 50 1 0.001900341 -0.001684334 -0.001292738 51 6 0.003170452 -0.003389202 -0.002289687 52 1 -0.002927826 0.001342896 0.001956071 53 6 0.004719333 0.001845609 -0.003174042 54 1 -0.002578637 0.001280906 0.002869205 55 6 0.000022405 -0.000252771 -0.000710234 56 6 0.003768402 -0.001745884 -0.001069829 57 1 -0.000723071 -0.000239000 0.000106271 58 1 -0.001498211 -0.001833134 0.002296767 59 1 -0.000386684 0.000142033 0.000307734 60 6 0.000803613 -0.001142614 0.001990633 61 1 -0.000412017 0.000129749 -0.000524129 62 1 0.000083607 0.000585760 -0.000374541 63 1 -0.000606876 0.000316312 -0.000828439 64 6 0.000173074 0.003454225 0.001227895 65 1 -0.000453180 -0.000360290 -0.000111034 66 1 -0.000268750 -0.000490483 -0.000122276 67 1 -0.000377595 -0.001181810 0.001392269 68 6 -0.000093948 0.001976137 -0.001352220 69 6 0.000496267 0.000265024 0.000749922 70 1 0.000051830 0.000257710 -0.001255168 71 6 0.001076403 0.000288305 0.002116228 72 1 -0.001280238 -0.000690662 -0.001669364 73 6 0.000783811 0.000975809 -0.000752883 74 1 -0.001418156 -0.001342709 0.000474987 75 6 0.000403189 0.001344769 -0.001389661 76 1 0.000003317 -0.000884284 0.001717089 77 6 -0.001189330 -0.001178645 -0.000467281 78 1 0.001336666 0.000479201 0.000582872 ------------------------------------------------------------------- Cartesian Forces: Max 0.007564804 RMS 0.001861153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010013638 RMS 0.002237795 Search for a local minimum. Step number 5 out of a maximum of 468 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 1.00D-04 DEPred=-1.02D-02 R=-9.77D-03 Trust test=-9.77D-03 RLast= 5.89D-01 DXMaxT set to 2.52D-01 ITU= -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00260 0.00306 0.00333 0.00343 Eigenvalues --- 0.00396 0.00400 0.00440 0.00449 0.00461 Eigenvalues --- 0.00467 0.00487 0.00533 0.00594 0.00946 Eigenvalues --- 0.01188 0.01328 0.01372 0.01463 0.01488 Eigenvalues --- 0.01536 0.01667 0.01976 0.02137 0.02184 Eigenvalues --- 0.02201 0.02214 0.02244 0.02250 0.02273 Eigenvalues --- 0.02281 0.02282 0.02296 0.02314 0.02478 Eigenvalues --- 0.02511 0.02525 0.02572 0.02577 0.02591 Eigenvalues --- 0.02597 0.02724 0.02884 0.02980 0.03199 Eigenvalues --- 0.03448 0.04183 0.04383 0.04564 0.04741 Eigenvalues --- 0.04800 0.05152 0.05218 0.05248 0.05422 Eigenvalues --- 0.05451 0.05500 0.05541 0.05562 0.05572 Eigenvalues --- 0.05603 0.05619 0.05656 0.05663 0.05750 Eigenvalues --- 0.05774 0.05791 0.05811 0.05845 0.05858 Eigenvalues --- 0.05866 0.05924 0.05934 0.06007 0.06026 Eigenvalues --- 0.06193 0.06697 0.07243 0.09252 0.10543 Eigenvalues --- 0.12126 0.12670 0.13059 0.13873 0.14868 Eigenvalues --- 0.15013 0.15118 0.15259 0.15305 0.15378 Eigenvalues --- 0.15975 0.15978 0.15994 0.15997 0.15998 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 0.16009 0.16092 0.16753 0.18081 Eigenvalues --- 0.18437 0.20927 0.21685 0.21919 0.22000 Eigenvalues --- 0.22704 0.22793 0.22935 0.23070 0.23390 Eigenvalues --- 0.23475 0.23502 0.23548 0.24347 0.24714 Eigenvalues --- 0.24772 0.24949 0.24955 0.25000 0.25996 Eigenvalues --- 0.26223 0.27423 0.28915 0.29170 0.29189 Eigenvalues --- 0.29417 0.29620 0.29823 0.29889 0.30041 Eigenvalues --- 0.30113 0.30435 0.30639 0.31009 0.31202 Eigenvalues --- 0.32686 0.32973 0.33867 0.40258 0.40589 Eigenvalues --- 0.42100 0.42552 0.44033 0.44261 0.44343 Eigenvalues --- 0.45880 0.46489 0.47849 0.47879 0.48314 Eigenvalues --- 0.48601 0.49128 0.50128 0.51106 0.51244 Eigenvalues --- 0.51267 0.51277 0.51286 0.51309 0.51319 Eigenvalues --- 0.51328 0.51338 0.51352 0.51356 0.51372 Eigenvalues --- 0.51380 0.51382 0.51392 0.51400 0.51400 Eigenvalues --- 0.51409 0.51443 0.51453 0.51465 0.51471 Eigenvalues --- 0.51477 0.51481 0.51490 0.51503 0.51531 Eigenvalues --- 0.51699 0.51901 0.53909 0.56068 0.56480 Eigenvalues --- 0.57327 0.57542 0.57600 0.57610 0.57630 Eigenvalues --- 0.57652 0.57671 0.57693 0.57708 0.57734 Eigenvalues --- 0.57747 0.57799 0.58039 RFO step: Lambda=-1.00785409D-02 EMin= 2.29798624D-03 Quartic linear search produced a step of -0.58720. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.900 Iteration 1 RMS(Cart)= 0.22364676 RMS(Int)= 0.00704470 Iteration 2 RMS(Cart)= 0.02539346 RMS(Int)= 0.00018036 Iteration 3 RMS(Cart)= 0.00023730 RMS(Int)= 0.00016624 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00016624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20161 0.00093 -0.01160 0.03072 0.01915 4.22076 R2 4.24525 0.00002 -0.01117 0.02634 0.01522 4.26047 R3 3.60916 -0.00125 -0.00990 0.02332 0.01362 3.62278 R4 3.58902 -0.00169 -0.00141 0.00367 0.00220 3.59122 R5 3.87898 0.00064 -0.00632 0.01519 0.00884 3.88782 R6 3.85975 0.00114 0.00080 -0.00183 -0.00108 3.85868 R7 3.88232 0.00426 -0.01168 0.03105 0.01935 3.90167 R8 2.94816 -0.00273 -0.00976 0.01655 0.00670 2.95486 R9 2.59388 -0.00561 0.00055 -0.00691 -0.00643 2.58745 R10 2.62366 0.00191 0.00215 -0.00471 -0.00261 2.62105 R11 2.59037 -0.00150 -0.00200 0.00367 0.00163 2.59199 R12 2.63648 0.00055 -0.00238 0.00748 0.00522 2.64170 R13 2.84484 -0.00358 -0.00362 0.00434 0.00072 2.84555 R14 2.96457 -0.00337 -0.00382 0.00059 -0.00327 2.96130 R15 2.57634 -0.00114 -0.00109 -0.00045 -0.00168 2.57466 R16 2.62042 0.00122 0.00169 -0.00387 -0.00218 2.61823 R17 2.59166 -0.00291 0.00079 -0.00449 -0.00374 2.58793 R18 2.63460 0.00063 -0.00125 0.00484 0.00363 2.63822 R19 2.84142 -0.00301 -0.00534 0.00903 0.00369 2.84511 R20 2.99090 -0.00322 -0.00802 0.01390 0.00588 2.99678 R21 2.52812 -0.00467 0.00199 -0.00836 -0.00635 2.52177 R22 2.60605 0.00107 0.00187 -0.00373 -0.00188 2.60417 R23 2.54329 -0.00357 -0.00299 0.00443 0.00146 2.54475 R24 2.61710 0.00161 0.00099 -0.00099 0.00001 2.61712 R25 2.83693 -0.00222 -0.00404 0.00691 0.00287 2.83981 R26 3.06882 0.00151 -0.00892 0.02267 0.01375 3.08256 R27 2.05969 -0.00316 0.00577 -0.01905 -0.01328 2.04642 R28 2.56553 -0.00094 0.00458 -0.01117 -0.00650 2.55903 R29 2.05641 -0.00272 0.00675 -0.02110 -0.01435 2.04206 R30 2.89714 -0.00106 0.00119 -0.00440 -0.00321 2.89393 R31 2.90849 -0.00133 -0.00067 -0.00039 -0.00106 2.90744 R32 2.92020 -0.00097 -0.00120 0.00132 0.00012 2.92033 R33 2.07852 0.00091 -0.00340 0.00621 0.00281 2.08133 R34 2.07473 -0.00052 -0.00272 0.00358 0.00086 2.07559 R35 2.08000 0.00023 -0.00290 0.00451 0.00161 2.08161 R36 2.07912 0.00064 -0.00333 0.00584 0.00250 2.08162 R37 2.08296 0.00049 -0.00380 0.00682 0.00302 2.08598 R38 2.07386 0.00126 -0.00236 0.00401 0.00165 2.07551 R39 2.07762 0.00078 -0.00307 0.00533 0.00226 2.07989 R40 2.08076 0.00057 -0.00353 0.00624 0.00271 2.08347 R41 2.07446 0.00137 -0.00167 0.00243 0.00076 2.07523 R42 2.05907 -0.00293 0.00575 -0.01883 -0.01308 2.04599 R43 2.56890 -0.00072 0.00502 -0.01194 -0.00686 2.56205 R44 2.05538 -0.00225 0.00700 -0.02135 -0.01435 2.04103 R45 2.90108 -0.00069 0.00245 -0.00677 -0.00431 2.89677 R46 2.91308 -0.00197 0.00186 -0.00702 -0.00515 2.90793 R47 2.91433 -0.00060 -0.00329 0.00661 0.00332 2.91765 R48 2.07850 0.00106 -0.00339 0.00631 0.00291 2.08141 R49 2.07907 -0.00078 -0.00234 0.00245 0.00010 2.07918 R50 2.07709 -0.00056 -0.00339 0.00511 0.00172 2.07881 R51 2.07971 0.00043 -0.00329 0.00558 0.00228 2.08199 R52 2.07335 0.00185 -0.00274 0.00536 0.00262 2.07597 R53 2.08332 0.00040 -0.00386 0.00689 0.00303 2.08635 R54 2.07700 0.00095 -0.00308 0.00550 0.00242 2.07942 R55 2.07458 0.00164 -0.00154 0.00231 0.00077 2.07535 R56 2.08134 0.00048 -0.00359 0.00631 0.00272 2.08406 R57 2.06059 -0.00280 0.00655 -0.02071 -0.01415 2.04644 R58 2.06246 -0.00313 0.00563 -0.01872 -0.01309 2.04937 R59 2.58190 0.00114 0.00509 -0.01150 -0.00644 2.57546 R60 2.05787 -0.00338 0.00625 -0.02033 -0.01408 2.04380 R61 2.89819 -0.00183 -0.00095 -0.00036 -0.00131 2.89689 R62 2.90984 -0.00031 0.00124 -0.00343 -0.00220 2.90764 R63 2.90914 -0.00156 -0.00120 0.00059 -0.00061 2.90853 R64 2.07536 0.00052 -0.00280 0.00450 0.00170 2.07707 R65 2.07708 0.00316 -0.00173 0.00384 0.00211 2.07919 R66 2.08170 0.00008 -0.00360 0.00604 0.00244 2.08414 R67 2.07703 0.00064 -0.00288 0.00477 0.00189 2.07892 R68 2.07980 0.00048 -0.00341 0.00591 0.00250 2.08230 R69 2.08005 -0.00015 -0.00289 0.00421 0.00132 2.08137 R70 2.07809 0.00043 -0.00317 0.00532 0.00215 2.08024 R71 2.08009 0.00011 -0.00295 0.00451 0.00156 2.08164 R72 2.07940 0.00184 -0.00237 0.00440 0.00203 2.08144 R73 2.67041 0.00001 0.00439 -0.01064 -0.00625 2.66416 R74 2.66045 -0.00034 0.00603 -0.01528 -0.00924 2.65120 R75 2.07872 -0.00124 0.00212 -0.00924 -0.00712 2.07160 R76 2.64284 -0.00079 0.00492 -0.01289 -0.00797 2.63487 R77 2.07340 -0.00221 0.00295 -0.01180 -0.00885 2.06455 R78 2.65204 -0.00008 0.00574 -0.01500 -0.00926 2.64279 R79 2.07191 -0.00199 0.00307 -0.01193 -0.00886 2.06305 R80 2.64390 -0.00052 0.00609 -0.01525 -0.00917 2.63474 R81 2.07247 -0.00193 0.00293 -0.01155 -0.00862 2.06384 R82 2.65293 0.00020 0.00354 -0.00861 -0.00506 2.64787 R83 2.07550 -0.00140 0.00265 -0.01056 -0.00791 2.06759 A1 1.64832 0.00253 -0.00343 0.00730 0.00384 1.65216 A2 2.79713 -0.00469 0.00595 -0.02968 -0.02390 2.77324 A3 1.54974 -0.00598 -0.00126 -0.00308 -0.00470 1.54504 A4 1.54558 -0.00332 -0.00271 -0.00185 -0.00494 1.54065 A5 1.54240 0.00515 -0.00271 0.00183 -0.00092 1.54148 A6 1.86241 -0.00308 0.01055 -0.02860 -0.01807 1.84434 A7 1.73060 -0.00045 0.00591 -0.02049 -0.01495 1.71564 A8 1.74741 -0.00075 -0.00370 -0.00107 -0.00505 1.74236 A9 1.90471 -0.00305 0.00880 -0.02744 -0.01864 1.88608 A10 2.16346 0.00009 -0.00056 -0.00962 -0.01102 2.15244 A11 2.18104 -0.00028 0.00597 0.00550 0.01176 2.19280 A12 1.91420 0.00066 -0.00110 0.00844 0.00741 1.92161 A13 1.90980 0.00009 0.00136 -0.00241 -0.00114 1.90866 A14 2.25305 0.00407 -0.00112 0.00879 0.00774 2.26079 A15 2.11482 -0.00413 0.00075 -0.00790 -0.00703 2.10778 A16 2.15740 -0.00461 -0.00425 -0.01453 -0.01952 2.13788 A17 2.20874 0.00369 0.00379 0.01237 0.01639 2.22512 A18 1.91601 0.00102 0.00074 0.00337 0.00410 1.92011 A19 1.90626 0.00081 -0.00051 0.00081 0.00023 1.90648 A20 2.25181 0.00458 0.00550 -0.00552 0.00007 2.25188 A21 2.12510 -0.00540 -0.00520 0.00480 -0.00031 2.12479 A22 2.25437 -0.00777 -0.00852 0.00985 0.00128 2.25565 A23 2.15146 0.00610 0.01075 -0.01450 -0.00382 2.14763 A24 1.87535 0.00181 -0.00110 0.00531 0.00428 1.87962 A25 1.87998 0.00049 0.00175 -0.00321 -0.00134 1.87864 A26 2.24307 -0.00645 -0.00767 0.00814 0.00043 2.24351 A27 2.16009 0.00597 0.00589 -0.00492 0.00093 2.16102 A28 1.87948 0.00619 -0.00396 -0.00384 -0.00844 1.87104 A29 1.94045 -0.00703 -0.01635 0.00266 -0.01354 1.92691 A30 1.92063 -0.00226 0.00730 0.00115 0.00865 1.92928 A31 1.88311 -0.00671 -0.01065 -0.00511 -0.01537 1.86774 A32 1.92581 0.00038 0.00550 0.01523 0.02079 1.94660 A33 1.91385 0.00924 0.01699 -0.00977 0.00704 1.92089 A34 1.98123 -0.00726 0.00139 -0.02369 -0.02244 1.95879 A35 2.43568 0.00579 -0.00511 0.02893 0.02392 2.45959 A36 1.84823 0.00087 0.00162 -0.00600 -0.00429 1.84394 A37 2.14976 -0.00139 0.01668 -0.03894 -0.02219 2.12756 A38 1.87501 -0.00084 -0.00106 -0.00195 -0.00310 1.87191 A39 2.25827 0.00222 -0.01553 0.04080 0.02533 2.28361 A40 1.87347 -0.00080 -0.00015 0.00126 0.00119 1.87465 A41 2.15819 -0.00238 0.01346 -0.03654 -0.02307 2.13512 A42 2.25132 0.00320 -0.01320 0.03512 0.02194 2.27325 A43 1.92578 0.00186 -0.00075 0.00601 0.00522 1.93100 A44 1.91538 -0.00094 -0.00339 0.00143 -0.00199 1.91339 A45 1.89191 -0.00130 -0.01078 0.01706 0.00628 1.89818 A46 1.95376 -0.00012 -0.00614 0.01684 0.01078 1.96454 A47 1.86968 -0.00072 0.01442 -0.03010 -0.01566 1.85402 A48 1.90574 0.00119 0.00678 -0.01195 -0.00510 1.90063 A49 1.88132 -0.00014 0.00734 -0.01610 -0.00877 1.87255 A50 1.96522 0.00188 -0.02006 0.04851 0.02846 1.99368 A51 1.91460 -0.00086 -0.00071 -0.00067 -0.00138 1.91322 A52 1.89894 -0.00058 0.00565 -0.01348 -0.00785 1.89109 A53 1.90214 -0.00024 0.00631 -0.01428 -0.00798 1.89416 A54 1.90067 -0.00011 0.00198 -0.00587 -0.00387 1.89680 A55 1.90182 0.00019 0.00078 -0.00089 -0.00011 1.90171 A56 1.92245 0.00057 -0.00477 0.01197 0.00720 1.92965 A57 1.93641 0.00017 -0.01101 0.02434 0.01333 1.94975 A58 1.89485 -0.00054 0.00820 -0.01853 -0.01033 1.88453 A59 1.90424 -0.00019 0.00431 -0.01036 -0.00605 1.89819 A60 1.90351 -0.00022 0.00277 -0.00764 -0.00486 1.89865 A61 1.88624 0.00006 0.00698 -0.01421 -0.00725 1.87899 A62 1.92550 0.00069 -0.00735 0.01726 0.00994 1.93544 A63 1.96350 0.00013 -0.02150 0.04732 0.02585 1.98935 A64 1.90118 -0.00045 0.00699 -0.01538 -0.00839 1.89279 A65 1.88357 -0.00022 0.01314 -0.02880 -0.01569 1.86788 A66 1.90249 -0.00025 0.00251 -0.00901 -0.00644 1.89605 A67 2.03662 -0.00419 -0.00071 -0.01579 -0.01695 2.01966 A68 2.38946 0.00429 -0.00116 0.01953 0.01870 2.40815 A69 1.85447 -0.00036 0.00118 -0.00426 -0.00298 1.85148 A70 2.15243 -0.00109 0.01711 -0.03974 -0.02261 2.12982 A71 1.87418 -0.00153 -0.00233 0.00040 -0.00196 1.87222 A72 2.25650 0.00262 -0.01474 0.03934 0.02462 2.28112 A73 1.87233 0.00008 0.00092 0.00002 0.00092 1.87325 A74 2.16109 -0.00301 0.01112 -0.03235 -0.02123 2.13986 A75 2.24977 0.00293 -0.01204 0.03232 0.02028 2.27005 A76 1.92831 0.00362 0.00153 0.00719 0.00872 1.93703 A77 1.90579 -0.00139 -0.00657 0.00560 -0.00102 1.90477 A78 1.90375 -0.00265 -0.00754 0.00712 -0.00039 1.90336 A79 1.93667 -0.00149 -0.00701 0.01499 0.00804 1.94472 A80 1.88172 -0.00044 0.01380 -0.02650 -0.01270 1.86902 A81 1.90713 0.00233 0.00588 -0.00897 -0.00305 1.90408 A82 1.88012 -0.00045 0.00720 -0.01684 -0.00963 1.87049 A83 1.92596 0.00030 -0.00592 0.01384 0.00790 1.93386 A84 1.95251 0.00167 -0.01551 0.03799 0.02247 1.97498 A85 1.90100 -0.00043 0.00666 -0.01551 -0.00885 1.89215 A86 1.90028 -0.00076 0.00614 -0.01554 -0.00939 1.89089 A87 1.90311 -0.00039 0.00189 -0.00572 -0.00386 1.89925 A88 1.90260 0.00009 0.00027 -0.00001 0.00026 1.90287 A89 1.92828 -0.00000 -0.00887 0.01907 0.01020 1.93848 A90 1.92071 0.00106 -0.00491 0.01357 0.00866 1.92937 A91 1.90779 -0.00015 0.00324 -0.00822 -0.00498 1.90282 A92 1.89641 -0.00064 0.00861 -0.01936 -0.01076 1.88566 A93 1.90769 -0.00037 0.00183 -0.00581 -0.00398 1.90372 A94 1.88400 0.00053 0.00760 -0.01420 -0.00663 1.87737 A95 1.96466 -0.00026 -0.02160 0.04662 0.02506 1.98972 A96 1.92989 0.00042 -0.00849 0.01881 0.01038 1.94028 A97 1.88129 -0.00014 0.01407 -0.03007 -0.01604 1.86526 A98 1.89980 -0.00049 0.00688 -0.01513 -0.00826 1.89153 A99 1.90256 -0.00008 0.00244 -0.00917 -0.00663 1.89593 A100 1.91656 0.00091 0.00186 -0.00371 -0.00186 1.91470 A101 2.17267 -0.00055 0.00357 -0.00766 -0.00427 2.16840 A102 2.19302 -0.00015 -0.00488 0.01213 0.00707 2.20009 A103 2.13469 -0.00108 0.02007 -0.04821 -0.02816 2.10653 A104 1.88707 -0.00214 -0.00016 -0.00208 -0.00219 1.88488 A105 2.26140 0.00323 -0.01990 0.05029 0.03038 2.29177 A106 1.86405 -0.00079 -0.00140 0.00375 0.00244 1.86649 A107 2.15047 -0.00183 0.01929 -0.04762 -0.02836 2.12211 A108 2.26769 0.00276 -0.01733 0.04408 0.02677 2.29445 A109 1.91417 -0.00135 -0.00725 0.00677 -0.00043 1.91374 A110 1.87355 0.00066 0.00318 -0.00005 0.00309 1.87664 A111 1.88070 0.00058 -0.00428 0.00676 0.00255 1.88325 A112 1.91318 0.00164 0.00620 -0.00625 -0.00007 1.91310 A113 1.94989 -0.00196 -0.00360 -0.00106 -0.00457 1.94532 A114 1.93050 0.00048 0.00554 -0.00575 -0.00023 1.93026 A115 1.88508 0.00017 0.00732 -0.01493 -0.00761 1.87747 A116 1.94550 -0.00006 -0.01364 0.02879 0.01517 1.96066 A117 1.93334 0.00086 -0.00861 0.02131 0.01272 1.94606 A118 1.89835 -0.00062 0.00660 -0.01687 -0.01028 1.88807 A119 1.89221 -0.00025 0.00957 -0.01924 -0.00967 1.88255 A120 1.90817 -0.00013 -0.00060 -0.00128 -0.00184 1.90633 A121 1.89785 -0.00012 0.00186 -0.00414 -0.00228 1.89556 A122 1.92577 0.00056 -0.00757 0.01794 0.01036 1.93613 A123 1.93932 0.00110 -0.01171 0.02837 0.01665 1.95597 A124 1.90357 -0.00038 0.00558 -0.01318 -0.00760 1.89597 A125 1.89447 -0.00072 0.00885 -0.02113 -0.01228 1.88218 A126 1.90230 -0.00049 0.00331 -0.00918 -0.00589 1.89641 A127 1.90040 0.00036 0.00145 -0.00179 -0.00035 1.90005 A128 1.93245 0.00070 -0.00825 0.02009 0.01184 1.94429 A129 1.92556 0.00020 -0.00791 0.01724 0.00933 1.93489 A130 1.89313 -0.00045 0.00917 -0.01990 -0.01073 1.88240 A131 1.90683 -0.00038 0.00279 -0.00753 -0.00475 1.90209 A132 1.90501 -0.00045 0.00299 -0.00904 -0.00604 1.89898 A133 2.07306 -0.00062 -0.00067 0.00089 0.00023 2.07329 A134 2.16643 0.00062 -0.00273 0.00746 0.00475 2.17118 A135 2.04235 -0.00000 0.00372 -0.00872 -0.00500 2.03735 A136 2.07497 -0.00035 0.00410 -0.01003 -0.00593 2.06904 A137 2.12691 0.00032 -0.00613 0.01460 0.00847 2.13538 A138 2.08130 0.00003 0.00203 -0.00458 -0.00254 2.07876 A139 2.09501 0.00024 -0.00490 0.01152 0.00662 2.10163 A140 2.09273 -0.00030 0.00433 -0.01035 -0.00603 2.08670 A141 2.09544 0.00006 0.00057 -0.00116 -0.00059 2.09485 A142 2.09882 -0.00014 0.00222 -0.00526 -0.00304 2.09578 A143 2.08476 0.00022 -0.00043 0.00135 0.00093 2.08568 A144 2.09960 -0.00008 -0.00179 0.00390 0.00211 2.10172 A145 2.09522 0.00001 0.00169 -0.00386 -0.00217 2.09305 A146 2.09510 0.00005 -0.00222 0.00522 0.00300 2.09810 A147 2.09286 -0.00006 0.00052 -0.00135 -0.00083 2.09203 A148 2.12418 -0.00029 0.00059 -0.00181 -0.00123 2.12295 A149 2.08827 0.00063 -0.00207 0.00593 0.00386 2.09213 A150 2.07072 -0.00035 0.00150 -0.00414 -0.00264 2.06808 A151 3.19806 -0.00345 -0.00470 0.00422 -0.00086 3.19719 A152 3.14041 -0.00452 -0.03008 0.01028 -0.01995 3.12047 D1 -0.44741 -0.00183 0.02405 -0.04660 -0.02253 -0.46993 D2 -2.16032 0.00322 0.03950 -0.04752 -0.00801 -2.16833 D3 2.69537 0.00269 0.05413 -0.05688 -0.00258 2.69279 D4 -0.13890 0.00015 -0.01982 0.02140 0.00176 -0.13714 D5 2.66173 -0.00477 -0.01465 -0.00793 -0.02267 2.63906 D6 -0.34968 0.00420 0.01084 0.01495 0.02575 -0.32393 D7 2.55008 -0.00032 -0.00193 0.00682 0.00484 2.55492 D8 -2.08027 0.00799 0.02668 0.01091 0.03735 -2.04293 D9 0.81948 0.00347 0.01392 0.00278 0.01644 0.83592 D10 1.07909 0.00283 -0.00358 0.02358 0.01971 1.09879 D11 -2.30434 -0.00169 -0.01634 0.01546 -0.00120 -2.30554 D12 1.86411 -0.00822 0.00180 -0.04837 -0.04635 1.81776 D13 -1.18620 -0.00357 0.01240 -0.03880 -0.02629 -1.21249 D14 -0.93655 -0.00360 -0.00484 -0.01856 -0.02302 -0.95957 D15 2.29632 0.00105 0.00576 -0.00898 -0.00295 2.29337 D16 0.88933 0.00338 -0.02259 0.06132 0.03868 0.92801 D17 -0.93212 -0.00461 0.01443 -0.05899 -0.04460 -0.97671 D18 0.67071 0.00188 0.00592 0.01843 0.02418 0.69488 D19 -0.50519 -0.00138 -0.02340 -0.05185 -0.07533 -0.58051 D20 1.55424 -0.00974 -0.04727 -0.05888 -0.10617 1.44807 D21 -2.60502 -0.00430 -0.03193 -0.06867 -0.10052 -2.70554 D22 2.37579 0.00119 0.00110 -0.02809 -0.02737 2.34842 D23 -1.84796 -0.00717 -0.02277 -0.03512 -0.05821 -1.90617 D24 0.27596 -0.00173 -0.00744 -0.04491 -0.05256 0.22340 D25 -0.46506 -0.00048 0.01691 0.01606 0.03300 -0.43206 D26 2.83878 0.00145 0.02652 0.01561 0.04160 2.88038 D27 2.90271 -0.00260 -0.00513 -0.00464 -0.00950 2.89321 D28 -0.07663 -0.00067 0.00447 -0.00508 -0.00090 -0.07753 D29 0.25068 -0.00141 -0.01168 -0.02288 -0.03470 0.21598 D30 -2.87420 -0.00109 -0.02005 -0.01767 -0.03752 -2.91172 D31 -3.11989 0.00080 0.00975 -0.00433 0.00537 -3.11452 D32 0.03841 0.00112 0.00138 0.00089 0.00255 0.04096 D33 -2.82513 0.00508 0.00354 0.01676 0.02067 -2.80446 D34 0.08611 -0.00002 -0.00856 0.00701 -0.00132 0.08479 D35 0.43001 0.00506 -0.00762 0.03299 0.02566 0.45567 D36 -2.94194 -0.00004 -0.01971 0.02325 0.00367 -2.93828 D37 -0.06424 0.00079 0.00969 -0.00711 0.00254 -0.06169 D38 3.09774 -0.00019 -0.00049 -0.00030 -0.00069 3.09705 D39 2.97440 0.00141 0.01968 -0.02059 -0.00084 2.97356 D40 -0.14681 0.00042 0.00950 -0.01378 -0.00407 -0.15088 D41 0.18006 0.00154 0.03082 0.04088 0.07176 0.25181 D42 -1.98085 0.00107 0.04135 0.01450 0.05587 -1.92499 D43 2.22238 0.00096 0.04143 0.01796 0.05947 2.28185 D44 -2.83633 0.00120 0.01850 0.05830 0.07676 -2.75957 D45 1.28594 0.00074 0.02903 0.03193 0.06087 1.34682 D46 -0.79401 0.00062 0.02912 0.03539 0.06448 -0.72953 D47 0.68478 0.00139 0.01232 0.06249 0.07462 0.75940 D48 -1.41129 0.01001 0.03930 0.06431 0.10334 -1.30795 D49 2.78134 0.00266 0.02200 0.07043 0.09218 2.87353 D50 -2.40286 -0.00110 0.00359 0.03100 0.03470 -2.36816 D51 1.78426 0.00753 0.03057 0.03282 0.06342 1.84767 D52 -0.30630 0.00017 0.01326 0.03894 0.05226 -0.25404 D53 0.16329 0.00056 -0.00046 -0.02621 -0.02642 0.13686 D54 -3.04323 -0.00244 -0.00811 -0.03157 -0.03900 -3.08222 D55 -3.02436 0.00279 0.00707 0.00103 0.00778 -3.01658 D56 0.05231 -0.00021 -0.00057 -0.00433 -0.00480 0.04752 D57 -0.07159 0.00159 0.00403 0.02617 0.03049 -0.04110 D58 3.05813 0.00171 0.00964 0.02645 0.03617 3.09430 D59 3.11775 -0.00045 -0.00359 -0.00118 -0.00466 3.11309 D60 -0.03572 -0.00032 0.00202 -0.00089 0.00102 -0.03470 D61 3.00734 -0.00381 -0.01094 -0.00156 -0.01261 2.99473 D62 -0.04931 0.00069 -0.00101 0.00792 0.00683 -0.04248 D63 -0.12622 -0.00335 0.00218 -0.01328 -0.01126 -0.13748 D64 3.10031 0.00115 0.01210 -0.00381 0.00818 3.10849 D65 0.02816 -0.00089 0.00223 -0.00838 -0.00617 0.02199 D66 -3.11264 0.00001 0.00182 -0.00141 0.00041 -3.11223 D67 -3.12077 -0.00125 -0.00955 0.00228 -0.00740 -3.12817 D68 0.02162 -0.00036 -0.00996 0.00925 -0.00082 0.02080 D69 -0.25927 0.00017 -0.06073 -0.00733 -0.06809 -0.32736 D70 1.87538 -0.00026 -0.07276 0.01976 -0.05296 1.82241 D71 -2.32475 0.00017 -0.07386 0.01642 -0.05750 -2.38225 D72 2.89124 0.00064 -0.04627 -0.02033 -0.06659 2.82465 D73 -1.25730 0.00022 -0.05829 0.00676 -0.05147 -1.30876 D74 0.82576 0.00065 -0.05940 0.00342 -0.05600 0.76976 D75 0.27080 -0.00348 -0.07436 -0.09708 -0.17102 0.09978 D76 2.32803 -0.00405 -0.09404 -0.10334 -0.19761 2.13042 D77 -1.85707 -0.00225 -0.08400 -0.09366 -0.17767 -2.03473 D78 -2.94777 -0.00075 -0.03881 -0.08423 -0.12275 -3.07051 D79 -0.89054 -0.00132 -0.05850 -0.09049 -0.14933 -1.03987 D80 1.20756 0.00048 -0.04846 -0.08080 -0.12939 1.07816 D81 3.03017 0.00614 0.04749 0.01352 0.06126 3.09143 D82 -0.06701 0.00110 0.02163 -0.00462 0.01769 -0.04932 D83 -0.04398 0.00352 0.01624 0.00302 0.01906 -0.02492 D84 -3.14116 -0.00152 -0.00962 -0.01512 -0.02450 3.11752 D85 0.06759 -0.00184 -0.02072 -0.01404 -0.03446 0.03313 D86 -3.06659 -0.00298 -0.02698 -0.01437 -0.04085 -3.10744 D87 -3.13654 -0.00006 0.00806 -0.00320 0.00475 -3.13179 D88 0.01247 -0.00119 0.00180 -0.00354 -0.00165 0.01082 D89 0.05810 -0.00451 -0.02778 -0.00147 -0.02892 0.02917 D90 -3.12854 0.00059 -0.00154 0.01630 0.01526 -3.11329 D91 -3.07358 -0.00524 -0.04160 -0.00317 -0.04453 -3.11811 D92 0.02297 -0.00013 -0.01536 0.01460 -0.00035 0.02261 D93 -0.04880 0.00369 0.02815 -0.00101 0.02704 -0.02175 D94 3.13591 0.00047 0.00535 -0.00691 -0.00052 3.13538 D95 3.08346 0.00428 0.04129 0.00069 0.04173 3.12520 D96 -0.01502 0.00107 0.01849 -0.00522 0.01417 -0.00085 D97 0.04950 -0.00175 -0.02001 -0.01443 -0.03445 0.01505 D98 2.12690 -0.00015 -0.01480 -0.01819 -0.03298 2.09392 D99 -2.07656 0.00109 -0.00885 -0.02138 -0.03020 -2.10677 D100 -3.08073 -0.00253 -0.03591 -0.01641 -0.05235 -3.13308 D101 -1.00332 -0.00093 -0.03069 -0.02017 -0.05087 -1.05420 D102 1.07639 0.00030 -0.02475 -0.02335 -0.04809 1.02830 D103 1.10884 0.00341 0.01577 -0.00014 0.01550 1.12434 D104 -1.97513 0.00347 0.00790 0.00811 0.01586 -1.95927 D105 -0.96278 -0.00306 0.01258 -0.00555 0.00728 -0.95550 D106 2.23644 -0.00300 0.00471 0.00269 0.00763 2.24407 D107 -3.03467 -0.00076 0.01155 -0.00252 0.00893 -3.02573 D108 0.16455 -0.00070 0.00368 0.00572 0.00929 0.17384 D109 0.01550 -0.00111 -0.00669 0.00393 -0.00290 0.01259 D110 3.13526 -0.00015 0.00427 -0.00452 -0.00006 3.13519 D111 -3.10800 -0.00071 -0.01582 0.01064 -0.00542 -3.11341 D112 0.01176 0.00025 -0.00485 0.00219 -0.00258 0.00919 D113 3.11638 -0.00080 0.01287 -0.01608 -0.00324 3.11314 D114 -1.07218 -0.00047 0.01241 -0.01392 -0.00153 -1.07371 D115 1.04746 0.00005 0.00131 0.01082 0.01209 1.05955 D116 -1.02825 -0.00077 0.00381 0.00179 0.00561 -1.02264 D117 1.06637 -0.00044 0.00335 0.00395 0.00732 1.07369 D118 -3.09717 0.00008 -0.00775 0.02868 0.02094 -3.07623 D119 1.06032 0.00016 0.01781 -0.02226 -0.00444 1.05588 D120 -3.12824 0.00049 0.01735 -0.02011 -0.00273 -3.13097 D121 -1.00860 0.00101 0.00625 0.00463 0.01089 -0.99771 D122 -3.12534 0.00122 -0.00771 0.01116 0.00342 -3.12191 D123 -1.04848 0.00101 -0.00007 -0.00487 -0.00497 -1.05346 D124 1.06097 0.00123 -0.00675 0.00947 0.00268 1.06365 D125 1.01339 -0.00041 -0.00024 -0.00912 -0.00934 1.00405 D126 3.09024 -0.00061 0.00739 -0.02515 -0.01774 3.07250 D127 -1.08349 -0.00040 0.00071 -0.01081 -0.01008 -1.09357 D128 -1.05390 -0.00021 -0.01879 0.02561 0.00683 -1.04708 D129 1.02295 -0.00042 -0.01115 0.00958 -0.00157 1.02138 D130 3.13240 -0.00020 -0.01784 0.02392 0.00609 3.13849 D131 -3.10347 -0.00052 -0.02186 0.00476 -0.01712 -3.12058 D132 -1.02658 -0.00063 -0.01347 -0.01250 -0.02598 -1.05256 D133 1.10198 -0.00037 -0.02953 0.02121 -0.00837 1.09361 D134 -1.02541 0.00059 -0.02076 0.00443 -0.01627 -1.04168 D135 1.05147 0.00048 -0.01236 -0.01283 -0.02513 1.02634 D136 -3.10316 0.00074 -0.02843 0.02088 -0.00752 -3.11067 D137 1.09371 0.00070 -0.01532 -0.00008 -0.01543 1.07828 D138 -3.11260 0.00059 -0.00693 -0.01734 -0.02429 -3.13689 D139 -0.98404 0.00085 -0.02299 0.01637 -0.00668 -0.99071 D140 0.00436 0.00073 -0.00257 0.00559 0.00308 0.00744 D141 -3.13809 -0.00023 -0.00213 -0.00189 -0.00419 3.14091 D142 3.13313 0.00084 0.00354 0.00514 0.00897 -3.14109 D143 -0.00932 -0.00012 0.00398 -0.00233 0.00171 -0.00761 D144 -3.10898 0.00079 -0.01460 0.01983 0.00529 -3.10369 D145 -1.03572 0.00018 -0.00563 -0.00114 -0.00671 -1.04244 D146 1.08638 0.00102 -0.01743 0.02716 0.00981 1.09619 D147 1.05778 0.00109 -0.00274 -0.00214 -0.00489 1.05289 D148 3.13103 0.00048 0.00623 -0.02310 -0.01689 3.11414 D149 -1.03005 0.00132 -0.00556 0.00520 -0.00037 -1.03042 D150 -1.03009 -0.00061 -0.01441 0.01653 0.00207 -1.02802 D151 1.04316 -0.00122 -0.00544 -0.00443 -0.00993 1.03324 D152 -3.11792 -0.00037 -0.01723 0.02387 0.00659 -3.11132 D153 3.12540 -0.00185 0.00708 -0.01204 -0.00491 3.12049 D154 -1.06104 -0.00198 0.00581 -0.01045 -0.00458 -1.06563 D155 1.04720 -0.00175 -0.00065 0.00349 0.00290 1.05010 D156 -1.02817 0.00079 0.00025 0.01046 0.01067 -1.01751 D157 1.06857 0.00066 -0.00102 0.01206 0.01099 1.07956 D158 -3.10637 0.00089 -0.00748 0.02600 0.01848 -3.08789 D159 1.04444 0.00081 0.01667 -0.01869 -0.00203 1.04241 D160 3.14118 0.00068 0.01540 -0.01709 -0.00170 3.13948 D161 -1.03376 0.00091 0.00895 -0.00315 0.00579 -1.02797 D162 3.09918 0.00131 0.02282 -0.00578 0.01706 3.11625 D163 -1.10984 0.00133 0.03203 -0.02435 0.00775 -1.10210 D164 1.02279 0.00134 0.01482 0.01036 0.02519 1.04798 D165 1.00472 -0.00127 0.01728 -0.00299 0.01422 1.01894 D166 3.07888 -0.00126 0.02649 -0.02156 0.00490 3.08378 D167 -1.07167 -0.00124 0.00928 0.01315 0.02234 -1.04933 D168 -1.10177 -0.00057 0.01383 -0.00007 0.01379 -1.08798 D169 0.97239 -0.00055 0.02303 -0.01864 0.00447 0.97686 D170 3.10502 -0.00054 0.00583 0.01608 0.02191 3.12693 D171 0.02232 -0.00156 -0.01839 0.00290 -0.01554 0.00678 D172 3.11688 0.00179 0.00662 0.00614 0.01382 3.13070 D173 -3.11114 -0.00278 -0.02515 0.00312 -0.02251 -3.13364 D174 -0.01658 0.00057 -0.00014 0.00636 0.00686 -0.00972 D175 3.13861 0.00101 0.00094 -0.00796 -0.00700 3.13161 D176 -1.06013 0.00032 0.00545 -0.02102 -0.01553 -1.07566 D177 1.06878 0.00071 -0.01012 0.01222 0.00212 1.07090 D178 1.08578 0.00004 -0.00225 -0.00820 -0.01046 1.07533 D179 -3.11295 -0.00065 0.00226 -0.02126 -0.01899 -3.13194 D180 -0.98405 -0.00026 -0.01331 0.01198 -0.00134 -0.98538 D181 -1.06048 -0.00040 -0.01125 0.00428 -0.00700 -1.06748 D182 1.02397 -0.00109 -0.00674 -0.00879 -0.01553 1.00844 D183 -3.13031 -0.00069 -0.02231 0.02446 0.00212 -3.12819 D184 3.14018 0.00063 0.00004 0.00163 0.00167 -3.14133 D185 -1.05596 0.00044 0.00345 -0.00628 -0.00284 -1.05880 D186 1.05612 0.00093 -0.00489 0.01307 0.00819 1.06430 D187 -1.06497 0.00031 -0.00334 0.00625 0.00292 -1.06205 D188 1.02208 0.00011 0.00007 -0.00167 -0.00159 1.02049 D189 3.13416 0.00060 -0.00827 0.01769 0.00943 -3.13960 D190 1.09273 -0.00071 0.00025 -0.00331 -0.00307 1.08966 D191 -3.10341 -0.00091 0.00366 -0.01122 -0.00758 -3.11099 D192 -0.99133 -0.00042 -0.00468 0.00813 0.00344 -0.98789 D193 -3.13843 -0.00142 -0.00090 0.00729 0.00638 -3.13205 D194 -1.05856 -0.00133 0.00625 -0.00614 0.00011 -1.05845 D195 1.05224 -0.00130 -0.00041 0.00717 0.00674 1.05898 D196 1.04100 0.00106 0.01286 -0.00484 0.00803 1.04902 D197 3.12087 0.00115 0.02001 -0.01827 0.00176 3.12263 D198 -1.05152 0.00118 0.01334 -0.00496 0.00839 -1.04313 D199 -1.09538 -0.00002 0.00346 0.00801 0.01146 -1.08392 D200 0.98449 0.00007 0.01061 -0.00541 0.00519 0.98968 D201 3.09529 0.00010 0.00394 0.00789 0.01183 3.10712 D202 0.02514 0.00023 -0.00940 0.01342 0.00404 0.02918 D203 -3.11308 0.00027 -0.01180 0.01732 0.00554 -3.10754 D204 3.11319 0.00020 -0.00224 0.00627 0.00402 3.11721 D205 -0.02503 0.00024 -0.00464 0.01017 0.00552 -0.01952 D206 3.11028 -0.00034 0.01275 -0.01909 -0.00634 3.10394 D207 -0.02384 -0.00033 0.00997 -0.01513 -0.00516 -0.02899 D208 0.02538 -0.00027 0.00511 -0.01126 -0.00614 0.01924 D209 -3.10873 -0.00025 0.00233 -0.00729 -0.00496 -3.11369 D210 -3.13731 -0.00007 0.00248 -0.00452 -0.00204 -3.13935 D211 0.00658 -0.00005 0.00143 -0.00278 -0.00134 0.00524 D212 0.00766 -0.00003 0.00007 -0.00060 -0.00053 0.00714 D213 -3.13163 -0.00001 -0.00098 0.00115 0.00018 -3.13146 D214 -3.13140 -0.00015 0.00356 -0.00663 -0.00307 -3.13447 D215 0.01247 -0.00014 0.00154 -0.00401 -0.00247 0.01000 D216 0.01249 -0.00012 0.00251 -0.00490 -0.00238 0.01011 D217 -3.12682 -0.00011 0.00049 -0.00228 -0.00178 -3.12860 D218 3.12803 0.00009 0.00066 0.00065 0.00131 3.12934 D219 -0.01211 0.00012 -0.00115 0.00307 0.00192 -0.01019 D220 -0.01128 0.00010 -0.00136 0.00328 0.00192 -0.00936 D221 3.13177 0.00013 -0.00317 0.00570 0.00253 3.13429 D222 -0.00736 0.00009 -0.00220 0.00464 0.00244 -0.00491 D223 3.12683 0.00007 0.00055 0.00076 0.00131 3.12813 D224 3.13568 0.00012 -0.00400 0.00707 0.00306 3.13874 D225 -0.01332 0.00010 -0.00126 0.00318 0.00192 -0.01140 Item Value Threshold Converged? Maximum Force 0.010014 0.000450 NO RMS Force 0.002238 0.000300 NO Maximum Displacement 1.189643 0.001800 NO RMS Displacement 0.242177 0.001200 NO Predicted change in Energy=-6.123447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS4 Framework group C1[X(C27H39BN6NiS4)] Deg. of freedom 228 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 0.061623 1.224207 0.022233 2 16 0 1.570723 1.377544 -1.617210 3 16 0 2.935276 2.782321 -0.986926 4 16 0 3.383426 1.963773 0.829276 5 16 0 1.490078 1.860611 1.646265 6 7 0 -1.135998 -0.934226 1.223521 7 7 0 -1.582183 0.698834 2.603156 8 7 0 -1.485873 -0.692894 -1.260294 9 7 0 -1.896874 1.167365 -2.326113 10 7 0 0.589484 -1.898012 -0.444605 11 7 0 2.768937 -2.070880 -0.283125 12 5 0 -0.950228 -1.659483 -0.149243 13 6 0 -1.031158 0.422217 1.377919 14 6 0 -1.651799 -1.506772 2.376738 15 1 0 -1.791415 -2.576462 2.471487 16 6 0 -1.920725 -0.498673 3.239997 17 1 0 -2.334550 -0.525703 4.237862 18 6 0 -1.958754 2.025756 3.207238 19 6 0 -1.984238 3.119083 2.135239 20 1 0 -2.292887 4.054151 2.628640 21 1 0 -1.017348 3.290545 1.643199 22 1 0 -2.731343 2.865890 1.366398 23 6 0 -1.001425 2.356761 4.365291 24 1 0 -1.298993 3.318786 4.811795 25 1 0 -1.061310 1.583577 5.150840 26 1 0 0.039345 2.433190 4.022885 27 6 0 -3.398624 1.929380 3.760097 28 1 0 -3.662753 2.913190 4.176914 29 1 0 -4.113203 1.687890 2.955968 30 1 0 -3.518308 1.195303 4.568039 31 6 0 -1.207007 0.640696 -1.266793 32 6 0 -2.292787 -1.013881 -2.339874 33 1 0 -2.611175 -2.029792 -2.536784 34 6 0 -2.556341 0.139305 -3.002318 35 1 0 -3.145202 0.311401 -3.891232 36 6 0 -1.986034 2.599653 -2.781452 37 6 0 -1.571846 3.559007 -1.659900 38 1 0 -1.697472 4.583196 -2.045145 39 1 0 -2.221914 3.436228 -0.780756 40 1 0 -0.524707 3.432768 -1.347340 41 6 0 -1.110352 2.786536 -4.032927 42 1 0 -1.193988 3.829726 -4.377300 43 1 0 -0.056802 2.564979 -3.814363 44 1 0 -1.455651 2.128276 -4.849253 45 6 0 -3.452630 2.924838 -3.138030 46 1 0 -3.494100 3.981715 -3.441567 47 1 0 -3.849538 2.336669 -3.976258 48 1 0 -4.114315 2.787166 -2.266554 49 6 0 1.645102 -1.664785 0.337746 50 1 0 1.587044 -1.216183 1.321677 51 6 0 1.053131 -2.444101 -1.621844 52 1 0 0.365821 -2.708280 -2.418031 53 6 0 2.408899 -2.549893 -1.531691 54 1 0 3.145228 -2.930814 -2.226261 55 6 0 4.183700 -2.033255 0.222167 56 6 0 4.208901 -1.454824 1.641592 57 1 0 5.254492 -1.452552 1.980466 58 1 0 3.833818 -0.421137 1.678632 59 1 0 3.627587 -2.077395 2.342181 60 6 0 4.706202 -3.480304 0.244797 61 1 0 5.742850 -3.473489 0.613001 62 1 0 4.098282 -4.107904 0.916175 63 1 0 4.707300 -3.935617 -0.758099 64 6 0 5.010872 -1.174089 -0.750735 65 1 0 6.053990 -1.143924 -0.400320 66 1 0 5.007932 -1.601088 -1.766163 67 1 0 4.618544 -0.145914 -0.796824 68 6 0 -1.748450 -3.082037 -0.157602 69 6 0 -3.154519 -3.072246 -0.055381 70 1 0 -3.669139 -2.105809 -0.001408 71 6 0 -3.907789 -4.244881 -0.015128 72 1 0 -4.996643 -4.200419 0.062369 73 6 0 -3.260181 -5.483142 -0.071014 74 1 0 -3.842075 -6.406543 -0.046828 75 6 0 -1.869119 -5.527291 -0.154113 76 1 0 -1.355588 -6.490619 -0.186547 77 6 0 -1.127082 -4.339370 -0.193692 78 1 0 -0.036299 -4.406832 -0.246017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0852748 0.0814698 0.0665688 Standard basis: def2TZVPP (5D, 7F) There are 2081 symmetry adapted cartesian basis functions of A symmetry. There are 1832 symmetry adapted basis functions of A symmetry. 1832 basis functions, 2803 primitive gaussians, 2081 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6824.4300448834 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 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= 78. 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= 232903 NPrTT= 650294 LenC2= 179731 LenP2D= 344799. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 110 by ecpmxn. NBasis= 1832 RedAO= T EigKep= 6.06D-06 NBF= 1832 NBsUse= 1832 1.00D-06 EigRej= -1.00D+00 NBFU= 1832 Lowest energy guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.313486 -0.023112 0.011918 0.949237 Ang=-143.46 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.834559 0.000926 0.012318 0.550781 Ang= 66.86 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= 71238387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2514. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 4752 2514. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 461. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2699 353. EnCoef did 4 forward-backward iterations EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.02432 SCF Done: E(RMN15L) = -4506.14597431 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 232903 NPrTT= 650294 LenC2= 179731 LenP2D= 344799. 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 -0.002817424 -0.000092441 0.002119233 2 16 0.003291814 -0.000658458 0.000293106 3 16 0.000166607 0.001265298 0.000196471 4 16 0.000034643 -0.005170289 0.003479029 5 16 0.001083014 0.001835505 0.002556864 6 7 -0.000011604 -0.003796428 -0.004882922 7 7 -0.000581183 -0.000049245 -0.000668271 8 7 -0.001423751 0.002178109 -0.002372059 9 7 -0.001261763 -0.000539757 0.000494219 10 7 -0.000671476 0.001116805 0.003907724 11 7 -0.000946199 -0.000555773 0.003302640 12 5 0.000428428 0.001263713 0.000057195 13 6 0.003088399 -0.001160598 0.004338256 14 6 -0.000078551 0.000414041 -0.000722634 15 1 0.000382736 0.001650738 -0.000421492 16 6 -0.000294369 -0.000656516 0.002076281 17 1 -0.000944863 0.001427022 0.001468718 18 6 0.000098696 0.001933576 -0.002682458 19 6 -0.001526101 -0.001310998 -0.000256444 20 1 0.000478669 -0.000593984 0.000186897 21 1 -0.001343591 0.000727943 -0.002060353 22 1 0.000316938 -0.000124431 -0.000269632 23 6 0.000233131 -0.000009806 -0.000031384 24 1 -0.000034299 0.000148545 0.000199742 25 1 0.000869566 -0.000307107 -0.000291719 26 1 0.000501747 -0.000931183 -0.000622437 27 6 0.001435846 -0.000149214 0.000487251 28 1 0.000549654 -0.000806915 0.000350182 29 1 -0.000301605 0.000112016 -0.000653717 30 1 -0.001562375 0.000343324 -0.001217184 31 6 -0.000884403 -0.000908730 0.003321851 32 6 -0.000076757 0.000917850 -0.000838066 33 1 0.001675215 0.001011584 -0.000584578 34 6 -0.000401242 -0.002784654 0.000083013 35 1 0.002011183 -0.001908750 0.000823662 36 6 0.001780540 0.002757820 -0.000736818 37 6 -0.001509360 -0.001270064 -0.001218907 38 1 -0.000406559 0.000016645 0.000479537 39 1 0.000268668 0.000400851 -0.000394044 40 1 0.000148463 -0.000305797 -0.001553965 41 6 0.000701157 0.000641242 -0.000403360 42 1 0.000047001 0.000040572 0.000110567 43 1 -0.000937747 0.000543713 -0.000179487 44 1 -0.000439853 0.000601200 0.000274525 45 6 -0.000670335 0.001164763 0.001713439 46 1 -0.000483135 0.000021804 0.000906565 47 1 0.000125147 -0.000071949 -0.002517915 48 1 -0.000417455 0.000090717 -0.000816798 49 6 -0.000980636 0.001986007 -0.003815763 50 1 -0.002852836 0.000090614 0.001376615 51 6 0.001475660 -0.002787649 0.000551953 52 1 0.001850471 -0.000390348 -0.000910138 53 6 -0.000605173 0.000467560 -0.001744389 54 1 0.000678386 -0.001002206 -0.001750052 55 6 0.002154642 0.000895633 0.000719447 56 6 -0.000211270 0.001365964 0.000424366 57 1 -0.000716988 0.000019695 -0.000413245 58 1 0.001489288 0.001626343 -0.002496613 59 1 0.000818298 -0.000027644 -0.001224687 60 6 0.000080476 0.000524213 -0.000698522 61 1 -0.000495628 0.000087687 -0.000060475 62 1 -0.000182410 -0.000425239 0.000550794 63 1 0.000165939 -0.000823963 0.000610340 64 6 -0.000719713 -0.000202810 0.000788079 65 1 -0.000330272 0.000262240 0.000191751 66 1 0.000044799 0.000852880 -0.000297414 67 1 0.000183336 0.000465161 0.000188862 68 6 -0.002524269 -0.003811651 0.001508946 69 6 -0.000159213 -0.001974197 0.004020208 70 1 0.000166304 -0.000685792 0.001365084 71 6 0.000944936 0.000341438 0.001704013 72 1 0.000393490 -0.000142170 0.000840765 73 6 0.002062576 0.002308470 -0.000718422 74 1 0.000533574 0.001128166 -0.000514097 75 6 -0.000581880 0.000919766 -0.002627599 76 1 -0.000175465 0.000407729 -0.001139851 77 6 -0.001901602 0.000037939 -0.002472603 78 1 -0.000296083 0.000023852 -0.000787675 ------------------------------------------------------------------- Cartesian Forces: Max 0.005170289 RMS 0.001415048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010623566 RMS 0.002291730 Search for a local minimum. Step number 6 out of a maximum of 468 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 DE= -4.13D-03 DEPred=-6.12D-03 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 4.94D-01 DXNew= 4.2426D-01 1.4814D+00 Trust test= 6.74D-01 RLast= 4.94D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00302 0.00307 0.00333 0.00343 Eigenvalues --- 0.00398 0.00400 0.00436 0.00449 0.00461 Eigenvalues --- 0.00469 0.00502 0.00533 0.00594 0.01056 Eigenvalues --- 0.01182 0.01326 0.01370 0.01452 0.01485 Eigenvalues --- 0.01526 0.01788 0.01962 0.02142 0.02183 Eigenvalues --- 0.02212 0.02216 0.02245 0.02260 0.02279 Eigenvalues --- 0.02282 0.02293 0.02311 0.02316 0.02478 Eigenvalues --- 0.02511 0.02543 0.02580 0.02593 0.02594 Eigenvalues --- 0.02597 0.02693 0.02864 0.02997 0.03166 Eigenvalues --- 0.03880 0.04308 0.04523 0.04698 0.04768 Eigenvalues --- 0.04889 0.05163 0.05222 0.05255 0.05286 Eigenvalues --- 0.05322 0.05383 0.05394 0.05459 0.05498 Eigenvalues --- 0.05503 0.05539 0.05549 0.05660 0.05743 Eigenvalues --- 0.05761 0.05778 0.05795 0.05828 0.05841 Eigenvalues --- 0.05844 0.05922 0.05945 0.06032 0.06046 Eigenvalues --- 0.06131 0.06589 0.08975 0.09545 0.11292 Eigenvalues --- 0.11949 0.13027 0.13468 0.13912 0.14760 Eigenvalues --- 0.14994 0.15027 0.15310 0.15336 0.15452 Eigenvalues --- 0.15996 0.15997 0.15998 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 --- 0.16009 0.16017 0.16347 0.16778 0.18013 Eigenvalues --- 0.19592 0.20695 0.21476 0.21971 0.22000 Eigenvalues --- 0.22767 0.22832 0.22954 0.23220 0.23400 Eigenvalues --- 0.23462 0.23495 0.23722 0.24332 0.24718 Eigenvalues --- 0.24900 0.24971 0.24991 0.25340 0.25974 Eigenvalues --- 0.26375 0.27361 0.28952 0.29161 0.29248 Eigenvalues --- 0.29406 0.29612 0.29850 0.30002 0.30087 Eigenvalues --- 0.30166 0.30583 0.30855 0.31075 0.32388 Eigenvalues --- 0.32827 0.33059 0.35245 0.40287 0.40915 Eigenvalues --- 0.42078 0.43194 0.44010 0.44324 0.44511 Eigenvalues --- 0.45856 0.46844 0.47599 0.48034 0.48322 Eigenvalues --- 0.49100 0.49331 0.50146 0.50867 0.51235 Eigenvalues --- 0.51266 0.51274 0.51283 0.51308 0.51313 Eigenvalues --- 0.51327 0.51338 0.51349 0.51356 0.51372 Eigenvalues --- 0.51377 0.51381 0.51387 0.51393 0.51400 Eigenvalues --- 0.51409 0.51441 0.51451 0.51464 0.51470 Eigenvalues --- 0.51476 0.51480 0.51497 0.51511 0.51530 Eigenvalues --- 0.51635 0.53073 0.54253 0.56108 0.56579 Eigenvalues --- 0.57310 0.57574 0.57595 0.57610 0.57629 Eigenvalues --- 0.57653 0.57671 0.57695 0.57713 0.57738 Eigenvalues --- 0.57757 0.57799 0.58176 RFO step: Lambda=-8.60827578D-03 EMin= 2.29498918D-03 Quartic linear search produced a step of -0.31092. Iteration 1 RMS(Cart)= 0.14646189 RMS(Int)= 0.00694068 Iteration 2 RMS(Cart)= 0.02026622 RMS(Int)= 0.00012934 Iteration 3 RMS(Cart)= 0.00028931 RMS(Int)= 0.00008775 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22076 0.00004 -0.01210 0.01150 -0.00056 4.22021 R2 4.26047 -0.00049 -0.01065 0.00975 -0.00094 4.25953 R3 3.62278 -0.00180 -0.00948 0.00563 -0.00381 3.61897 R4 3.59122 -0.00504 -0.00143 -0.01067 -0.01209 3.57913 R5 3.88782 0.00031 -0.00610 0.00559 -0.00046 3.88736 R6 3.85868 -0.00258 0.00076 -0.00190 -0.00112 3.85756 R7 3.90167 0.00023 -0.01220 0.01583 0.00358 3.90524 R8 2.95486 0.00096 -0.00725 0.00418 -0.00312 2.95174 R9 2.58745 0.00505 0.00229 -0.00164 0.00063 2.58809 R10 2.62105 0.00366 0.00195 0.00243 0.00439 2.62544 R11 2.59199 -0.00548 -0.00157 -0.00326 -0.00482 2.58717 R12 2.64170 -0.00048 -0.00288 0.00224 -0.00065 2.64105 R13 2.84555 -0.00572 -0.00214 -0.00708 -0.00922 2.83633 R14 2.96130 0.00057 -0.00100 -0.00235 -0.00336 2.95793 R15 2.57466 0.00116 -0.00005 0.00011 0.00009 2.57475 R16 2.61823 0.00377 0.00157 0.00250 0.00408 2.62231 R17 2.58793 -0.00499 0.00158 -0.00651 -0.00492 2.58301 R18 2.63822 -0.00104 -0.00179 0.00077 -0.00103 2.63719 R19 2.84511 -0.00609 -0.00397 -0.00521 -0.00919 2.83592 R20 2.99678 -0.00055 -0.00607 0.00122 -0.00485 2.99193 R21 2.52177 0.00262 0.00303 -0.00358 -0.00055 2.52122 R22 2.60417 0.00371 0.00157 0.00204 0.00361 2.60778 R23 2.54475 -0.00079 -0.00204 -0.00078 -0.00280 2.54195 R24 2.61712 0.00156 0.00052 0.00153 0.00206 2.61918 R25 2.83981 -0.00152 -0.00303 -0.00080 -0.00384 2.83597 R26 3.08256 -0.00232 -0.00900 0.00676 -0.00223 3.08033 R27 2.04642 0.00164 0.00718 -0.00619 0.00099 2.04741 R28 2.55903 0.00308 0.00444 -0.00234 0.00209 2.56112 R29 2.04206 0.00223 0.00804 -0.00637 0.00167 2.04373 R30 2.89393 0.00026 0.00163 -0.00212 -0.00049 2.89344 R31 2.90744 -0.00174 -0.00002 -0.00311 -0.00313 2.90430 R32 2.92033 -0.00097 -0.00067 -0.00142 -0.00209 2.91824 R33 2.08133 0.00012 -0.00267 0.00340 0.00073 2.08205 R34 2.07559 0.00136 -0.00171 0.00254 0.00083 2.07642 R35 2.08161 0.00032 -0.00204 0.00259 0.00055 2.08216 R36 2.08162 0.00015 -0.00254 0.00316 0.00062 2.08224 R37 2.08598 -0.00043 -0.00295 0.00305 0.00010 2.08608 R38 2.07551 0.00069 -0.00176 0.00318 0.00142 2.07693 R39 2.07989 0.00035 -0.00233 0.00318 0.00085 2.08073 R40 2.08347 -0.00032 -0.00271 0.00296 0.00025 2.08372 R41 2.07523 0.00072 -0.00112 0.00271 0.00159 2.07682 R42 2.04599 0.00195 0.00711 -0.00584 0.00127 2.04726 R43 2.56205 0.00315 0.00479 -0.00250 0.00227 2.56432 R44 2.04103 0.00279 0.00817 -0.00592 0.00225 2.04327 R45 2.89677 -0.00003 0.00264 -0.00301 -0.00037 2.89640 R46 2.90793 -0.00138 0.00259 -0.00580 -0.00321 2.90472 R47 2.91765 -0.00157 -0.00278 0.00022 -0.00256 2.91509 R48 2.08141 0.00024 -0.00270 0.00359 0.00089 2.08230 R49 2.07918 0.00005 -0.00127 0.00118 -0.00009 2.07908 R50 2.07881 0.00081 -0.00233 0.00270 0.00037 2.07918 R51 2.08199 0.00002 -0.00245 0.00288 0.00043 2.08242 R52 2.07597 0.00080 -0.00227 0.00402 0.00175 2.07772 R53 2.08635 -0.00051 -0.00299 0.00299 0.00000 2.08635 R54 2.07942 0.00052 -0.00238 0.00343 0.00105 2.08047 R55 2.07535 0.00112 -0.00106 0.00307 0.00202 2.07737 R56 2.08406 -0.00041 -0.00275 0.00289 0.00014 2.08420 R57 2.04644 0.00288 0.00787 -0.00588 0.00199 2.04843 R58 2.04937 0.00190 0.00705 -0.00591 0.00114 2.05051 R59 2.57546 0.00113 0.00470 -0.00235 0.00234 2.57780 R60 2.04380 0.00204 0.00769 -0.00652 0.00117 2.04496 R61 2.89689 -0.00217 -0.00010 -0.00386 -0.00396 2.89293 R62 2.90764 -0.00071 0.00134 -0.00226 -0.00093 2.90672 R63 2.90853 -0.00142 -0.00045 -0.00262 -0.00307 2.90546 R64 2.07707 0.00082 -0.00201 0.00306 0.00105 2.07811 R65 2.07919 -0.00310 -0.00157 0.00168 0.00010 2.07929 R66 2.08414 -0.00019 -0.00266 0.00272 0.00005 2.08420 R67 2.07892 0.00045 -0.00211 0.00298 0.00087 2.07979 R68 2.08230 -0.00031 -0.00258 0.00281 0.00022 2.08252 R69 2.08137 0.00000 -0.00194 0.00209 0.00015 2.08152 R70 2.08024 0.00017 -0.00235 0.00287 0.00053 2.08077 R71 2.08164 -0.00008 -0.00205 0.00229 0.00024 2.08188 R72 2.08144 -0.00012 -0.00189 0.00311 0.00123 2.08266 R73 2.66416 0.00353 0.00427 -0.00103 0.00324 2.66740 R74 2.65120 0.00461 0.00607 -0.00219 0.00388 2.65508 R75 2.07160 0.00153 0.00334 -0.00194 0.00140 2.07300 R76 2.63487 0.00330 0.00508 -0.00256 0.00252 2.63739 R77 2.06455 0.00080 0.00431 -0.00370 0.00061 2.06516 R78 2.64279 0.00493 0.00592 -0.00192 0.00400 2.64678 R79 2.06305 0.00128 0.00438 -0.00337 0.00101 2.06406 R80 2.63474 0.00397 0.00607 -0.00277 0.00331 2.63804 R81 2.06384 0.00120 0.00423 -0.00326 0.00097 2.06481 R82 2.64787 0.00289 0.00345 -0.00078 0.00268 2.65055 R83 2.06759 0.00075 0.00386 -0.00293 0.00093 2.06852 A1 1.65216 0.00158 -0.00301 0.00874 0.00584 1.65799 A2 2.77324 0.00218 0.01058 -0.01369 -0.00309 2.77014 A3 1.54504 0.00180 0.00079 -0.00957 -0.00892 1.53612 A4 1.54065 0.00112 0.00010 0.00299 0.00288 1.54353 A5 1.54148 -0.00251 -0.00115 0.00605 0.00484 1.54632 A6 1.84434 -0.00156 0.01120 -0.02328 -0.01171 1.83263 A7 1.71564 0.00255 0.00778 -0.00667 0.00150 1.71715 A8 1.74236 0.00095 -0.00039 0.00127 0.00109 1.74345 A9 1.88608 -0.00012 0.01046 -0.01429 -0.00378 1.88230 A10 2.15244 -0.00190 0.00313 -0.00439 -0.00126 2.15118 A11 2.19280 0.00347 -0.00050 0.00191 0.00141 2.19421 A12 1.92161 -0.00194 -0.00289 0.00155 -0.00134 1.92027 A13 1.90866 0.00395 0.00108 0.00376 0.00485 1.91352 A14 2.26079 -0.00894 -0.00300 -0.00426 -0.00723 2.25356 A15 2.10778 0.00494 0.00258 -0.00049 0.00212 2.10990 A16 2.13788 0.00316 0.00382 -0.00270 0.00123 2.13911 A17 2.22512 -0.00120 -0.00309 0.00279 -0.00034 2.22478 A18 1.92011 -0.00199 -0.00088 -0.00009 -0.00098 1.91914 A19 1.90648 0.00314 -0.00034 0.00464 0.00433 1.91081 A20 2.25188 -0.00493 0.00289 -0.00339 -0.00049 2.25139 A21 2.12479 0.00179 -0.00266 -0.00122 -0.00387 2.12092 A22 2.25565 0.00247 -0.00491 -0.00168 -0.00664 2.24901 A23 2.14763 -0.00243 0.00688 -0.00253 0.00429 2.15193 A24 1.87962 -0.00009 -0.00191 0.00373 0.00178 1.88140 A25 1.87864 0.00214 0.00134 0.00161 0.00294 1.88159 A26 2.24351 -0.00105 -0.00419 -0.00476 -0.00902 2.23449 A27 2.16102 -0.00108 0.00283 0.00326 0.00602 2.16704 A28 1.87104 -0.00257 0.00053 0.00700 0.00757 1.87861 A29 1.92691 0.00015 -0.00445 -0.01259 -0.01705 1.90986 A30 1.92928 0.00359 0.00118 0.00200 0.00317 1.93245 A31 1.86774 0.00671 -0.00086 0.00462 0.00379 1.87153 A32 1.94660 -0.00242 -0.00355 0.00109 -0.00252 1.94408 A33 1.92089 -0.00530 0.00681 -0.00207 0.00473 1.92561 A34 1.95879 0.00820 0.00771 -0.00245 0.00531 1.96410 A35 2.45959 -0.00770 -0.01014 0.00320 -0.00697 2.45263 A36 1.84394 -0.00006 0.00219 -0.00200 0.00013 1.84407 A37 2.12756 0.00068 0.01573 -0.01683 -0.00109 2.12647 A38 1.87191 -0.00014 0.00040 0.00009 0.00049 1.87239 A39 2.28361 -0.00053 -0.01610 0.01667 0.00058 2.28419 A40 1.87465 -0.00163 -0.00045 -0.00250 -0.00297 1.87169 A41 2.13512 0.00047 0.01430 -0.01740 -0.00309 2.13204 A42 2.27325 0.00115 -0.01381 0.01993 0.00614 2.27940 A43 1.93100 -0.00168 -0.00202 0.00049 -0.00155 1.92945 A44 1.91339 0.00091 -0.00117 -0.00091 -0.00206 1.91133 A45 1.89818 -0.00037 -0.00766 0.00401 -0.00368 1.89451 A46 1.96454 -0.00137 -0.00660 0.00298 -0.00348 1.96107 A47 1.85402 0.00265 0.01250 -0.00526 0.00721 1.86122 A48 1.90063 -0.00006 0.00518 -0.00133 0.00383 1.90447 A49 1.87255 0.00171 0.00661 -0.00324 0.00337 1.87592 A50 1.99368 -0.00354 -0.01947 0.01475 -0.00463 1.98905 A51 1.91322 0.00050 0.00005 -0.00096 -0.00073 1.91249 A52 1.89109 0.00079 0.00543 -0.00395 0.00141 1.89250 A53 1.89416 -0.00044 0.00582 -0.00792 -0.00202 1.89214 A54 1.89680 0.00108 0.00225 0.00015 0.00264 1.89944 A55 1.90171 0.00048 0.00045 0.00066 0.00111 1.90282 A56 1.92965 -0.00097 -0.00477 0.00331 -0.00138 1.92827 A57 1.94975 -0.00129 -0.00997 0.00723 -0.00265 1.94709 A58 1.88453 0.00041 0.00755 -0.00780 -0.00026 1.88427 A59 1.89819 0.00047 0.00416 -0.00306 0.00112 1.89932 A60 1.89865 0.00097 0.00298 -0.00098 0.00215 1.90080 A61 1.87899 0.00045 0.00595 -0.00528 0.00056 1.87955 A62 1.93544 -0.00017 -0.00698 0.00761 0.00093 1.93637 A63 1.98935 -0.00252 -0.01942 0.01332 -0.00586 1.98349 A64 1.89279 0.00005 0.00631 -0.00713 -0.00087 1.89192 A65 1.86788 0.00104 0.01183 -0.01016 0.00152 1.86940 A66 1.89605 0.00127 0.00333 -0.00005 0.00383 1.89988 A67 2.01966 0.00531 0.00490 -0.00017 0.00480 2.02446 A68 2.40815 -0.00616 -0.00642 0.00084 -0.00566 2.40249 A69 1.85148 0.00102 0.00155 -0.00159 -0.00008 1.85140 A70 2.12982 0.00065 0.01609 -0.01701 -0.00093 2.12890 A71 1.87222 -0.00017 -0.00063 0.00043 -0.00020 1.87202 A72 2.28112 -0.00048 -0.01546 0.01658 0.00112 2.28224 A73 1.87325 -0.00199 0.00020 -0.00284 -0.00265 1.87060 A74 2.13986 0.00020 0.01249 -0.01712 -0.00463 2.13523 A75 2.27005 0.00179 -0.01268 0.01992 0.00725 2.27730 A76 1.93703 -0.00030 -0.00190 0.00866 0.00683 1.94385 A77 1.90477 0.00015 -0.00316 -0.00245 -0.00555 1.89922 A78 1.90336 -0.00111 -0.00387 -0.00579 -0.00969 1.89367 A79 1.94472 -0.00141 -0.00621 0.00171 -0.00438 1.94033 A80 1.86902 0.00192 0.01125 -0.00420 0.00703 1.87605 A81 1.90408 0.00079 0.00406 0.00181 0.00582 1.90990 A82 1.87049 0.00128 0.00681 -0.00553 0.00121 1.87169 A83 1.93386 -0.00045 -0.00559 0.00514 -0.00026 1.93360 A84 1.97498 -0.00205 -0.01520 0.01337 -0.00168 1.97330 A85 1.89215 -0.00003 0.00628 -0.00773 -0.00148 1.89067 A86 1.89089 0.00030 0.00617 -0.00725 -0.00119 1.88970 A87 1.89925 0.00102 0.00220 0.00073 0.00329 1.90253 A88 1.90287 0.00018 0.00006 0.00014 0.00020 1.90306 A89 1.93848 -0.00099 -0.00787 0.00548 -0.00231 1.93617 A90 1.92937 -0.00059 -0.00529 0.00562 0.00040 1.92977 A91 1.90282 0.00041 0.00326 -0.00263 0.00064 1.90346 A92 1.88566 0.00038 0.00790 -0.00816 -0.00027 1.88538 A93 1.90372 0.00065 0.00221 -0.00094 0.00140 1.90512 A94 1.87737 0.00093 0.00609 -0.00303 0.00294 1.88032 A95 1.98972 -0.00315 -0.01923 0.01097 -0.00801 1.98171 A96 1.94028 -0.00058 -0.00772 0.00660 -0.00081 1.93946 A97 1.86526 0.00125 0.01244 -0.00947 0.00281 1.86807 A98 1.89153 0.00007 0.00621 -0.00663 -0.00048 1.89106 A99 1.89593 0.00165 0.00335 -0.00001 0.00392 1.89985 A100 1.91470 -0.00103 0.00156 -0.00271 -0.00113 1.91357 A101 2.16840 0.00166 0.00322 -0.00041 0.00279 2.17119 A102 2.20009 -0.00064 -0.00478 0.00313 -0.00168 2.19841 A103 2.10653 0.00104 0.01938 -0.01910 0.00028 2.10681 A104 1.88488 -0.00030 0.00060 -0.00244 -0.00184 1.88304 A105 2.29177 -0.00074 -0.01998 0.02154 0.00155 2.29333 A106 1.86649 -0.00080 -0.00150 -0.00012 -0.00160 1.86489 A107 2.12211 0.00100 0.01903 -0.01976 -0.00073 2.12138 A108 2.29445 -0.00024 -0.01750 0.01979 0.00229 2.29674 A109 1.91374 -0.00017 -0.00371 -0.00166 -0.00534 1.90840 A110 1.87664 0.00030 0.00072 0.00308 0.00376 1.88040 A111 1.88325 0.00004 -0.00306 0.00594 0.00289 1.88613 A112 1.91310 -0.00165 0.00331 -0.00519 -0.00188 1.91123 A113 1.94532 0.00142 -0.00049 -0.00189 -0.00231 1.94300 A114 1.93026 0.00005 0.00301 0.00006 0.00306 1.93332 A115 1.87747 0.00064 0.00624 -0.00485 0.00131 1.87878 A116 1.96066 -0.00087 -0.01194 0.00952 -0.00224 1.95843 A117 1.94606 -0.00193 -0.00852 0.00563 -0.00268 1.94338 A118 1.88807 0.00063 0.00669 -0.00645 0.00016 1.88822 A119 1.88255 0.00044 0.00807 -0.00787 0.00014 1.88269 A120 1.90633 0.00120 0.00026 0.00275 0.00342 1.90974 A121 1.89556 0.00026 0.00169 -0.00206 -0.00040 1.89516 A122 1.93613 -0.00066 -0.00723 0.00676 -0.00034 1.93579 A123 1.95597 -0.00133 -0.01138 0.01006 -0.00119 1.95478 A124 1.89597 0.00024 0.00532 -0.00576 -0.00046 1.89551 A125 1.88218 0.00058 0.00850 -0.00893 -0.00047 1.88172 A126 1.89641 0.00098 0.00358 -0.00099 0.00285 1.89926 A127 1.90005 -0.00022 0.00087 -0.00103 -0.00017 1.89988 A128 1.94429 -0.00095 -0.00805 0.00683 -0.00115 1.94314 A129 1.93489 -0.00045 -0.00709 0.00628 -0.00073 1.93416 A130 1.88240 0.00052 0.00819 -0.00801 0.00016 1.88256 A131 1.90209 0.00037 0.00295 -0.00283 0.00012 1.90221 A132 1.89898 0.00079 0.00346 -0.00182 0.00180 1.90078 A133 2.07329 -0.00180 -0.00043 -0.00287 -0.00330 2.06999 A134 2.17118 0.00074 -0.00292 0.00411 0.00118 2.17236 A135 2.03735 0.00104 0.00352 -0.00185 0.00167 2.03902 A136 2.06904 0.00074 0.00401 -0.00308 0.00093 2.06998 A137 2.13538 -0.00128 -0.00588 0.00390 -0.00198 2.13340 A138 2.07876 0.00053 0.00187 -0.00083 0.00104 2.07979 A139 2.10163 -0.00085 -0.00465 0.00308 -0.00157 2.10006 A140 2.08670 0.00070 0.00417 -0.00308 0.00108 2.08778 A141 2.09485 0.00015 0.00049 -0.00000 0.00049 2.09533 A142 2.09578 0.00040 0.00212 -0.00140 0.00072 2.09651 A143 2.08568 -0.00004 -0.00051 0.00074 0.00023 2.08591 A144 2.10172 -0.00036 -0.00160 0.00065 -0.00096 2.10076 A145 2.09305 0.00040 0.00157 -0.00073 0.00083 2.09388 A146 2.09810 -0.00036 -0.00211 0.00149 -0.00061 2.09749 A147 2.09203 -0.00004 0.00053 -0.00076 -0.00023 2.09180 A148 2.12295 -0.00007 0.00069 -0.00103 -0.00033 2.12261 A149 2.09213 0.00043 -0.00230 0.00398 0.00168 2.09381 A150 2.06808 -0.00036 0.00161 -0.00297 -0.00136 2.06672 A151 3.19719 0.00338 -0.00222 -0.00083 -0.00308 3.19411 A152 3.12047 0.00496 -0.00973 0.02321 0.01352 3.13399 D1 -0.46993 0.00013 0.01974 -0.03905 -0.01933 -0.48926 D2 -2.16833 -0.00806 0.02341 -0.06469 -0.04129 -2.20963 D3 2.69279 -0.00484 0.02946 -0.06227 -0.03285 2.65994 D4 -0.13714 0.00251 -0.01104 0.03215 0.02106 -0.11608 D5 2.63906 0.00509 -0.00071 0.01988 0.01921 2.65827 D6 -0.32393 -0.00250 -0.00227 0.00534 0.00306 -0.32087 D7 2.55492 0.00110 -0.00253 -0.00305 -0.00556 2.54936 D8 -2.04293 -0.01062 0.00251 -0.02208 -0.01957 -2.06249 D9 0.83592 -0.00703 0.00226 -0.03046 -0.02819 0.80774 D10 1.09879 -0.00493 -0.00802 0.00006 -0.00794 1.09086 D11 -2.30554 -0.00134 -0.00828 -0.00833 -0.01656 -2.32210 D12 1.81776 0.00754 0.01537 -0.01119 0.00415 1.82190 D13 -1.21249 0.00486 0.01474 0.00206 0.01677 -1.19572 D14 -0.95957 0.00523 0.00460 0.00213 0.00665 -0.95292 D15 2.29337 0.00255 0.00397 0.01538 0.01927 2.31264 D16 0.92801 -0.00159 -0.02398 0.03740 0.01371 0.94172 D17 -0.97671 0.00219 0.02151 -0.02537 -0.00385 -0.98056 D18 0.69488 -0.00370 -0.00438 -0.01075 -0.01498 0.67990 D19 -0.58051 0.00295 0.01103 0.00266 0.01368 -0.56684 D20 1.44807 0.00956 0.00798 0.00547 0.01340 1.46147 D21 -2.70554 0.00539 0.01434 -0.00429 0.01002 -2.69551 D22 2.34842 0.00035 0.00909 -0.00310 0.00600 2.35443 D23 -1.90617 0.00697 0.00604 -0.00029 0.00572 -1.90045 D24 0.22340 0.00279 0.01240 -0.01005 0.00235 0.22575 D25 -0.43206 0.00145 -0.00130 -0.00045 -0.00181 -0.43387 D26 2.88038 0.00078 0.00111 0.00415 0.00525 2.88563 D27 2.89321 0.00309 0.00024 0.00435 0.00450 2.89772 D28 -0.07753 0.00241 0.00265 0.00895 0.01156 -0.06597 D29 0.21598 0.00101 0.00460 -0.00405 0.00046 0.21644 D30 -2.91172 0.00034 0.00105 0.00074 0.00181 -2.90991 D31 -3.11452 -0.00139 0.00349 -0.00981 -0.00640 -3.12092 D32 0.04096 -0.00206 -0.00006 -0.00502 -0.00505 0.03591 D33 -2.80446 -0.00602 -0.00455 -0.00121 -0.00576 -2.81022 D34 0.08479 -0.00171 -0.00412 -0.00936 -0.01346 0.07133 D35 0.45567 -0.00606 -0.01201 0.00840 -0.00363 0.45204 D36 -2.93828 -0.00175 -0.01158 0.00025 -0.01132 -2.94960 D37 -0.06169 0.00056 0.00434 0.00646 0.01080 -0.05090 D38 3.09705 0.00066 -0.00005 0.00468 0.00480 3.10185 D39 2.97356 -0.00050 0.01068 -0.00250 0.00810 2.98165 D40 -0.15088 -0.00041 0.00630 -0.00428 0.00210 -0.14878 D41 0.25181 -0.00262 -0.00599 -0.01969 -0.02564 0.22617 D42 -1.92499 -0.00035 0.00452 -0.02318 -0.01871 -1.94369 D43 2.28185 -0.00059 0.00345 -0.02342 -0.01997 2.26189 D44 -2.75957 -0.00246 -0.01407 -0.00933 -0.02335 -2.78292 D45 1.34682 -0.00019 -0.00356 -0.01282 -0.01642 1.33040 D46 -0.72953 -0.00043 -0.00463 -0.01306 -0.01768 -0.74721 D47 0.75940 -0.00330 -0.01668 0.00155 -0.01515 0.74425 D48 -1.30795 -0.00563 -0.01132 0.01024 -0.00111 -1.30906 D49 2.87353 -0.00200 -0.01701 0.00919 -0.00784 2.86569 D50 -2.36816 -0.00109 -0.00889 0.00052 -0.00840 -2.37657 D51 1.84767 -0.00342 -0.00353 0.00922 0.00564 1.85331 D52 -0.25404 0.00022 -0.00923 0.00817 -0.00109 -0.25512 D53 0.13686 0.00004 0.00797 -0.00200 0.00597 0.14283 D54 -3.08222 0.00135 0.00783 -0.01109 -0.00334 -3.08556 D55 -3.01658 -0.00183 0.00133 -0.00111 0.00027 -3.01631 D56 0.04752 -0.00052 0.00119 -0.01020 -0.00903 0.03849 D57 -0.04110 -0.00118 -0.00734 0.00737 0.00006 -0.04103 D58 3.09430 -0.00120 -0.00614 0.00597 -0.00018 3.09412 D59 3.11309 0.00078 -0.00045 0.00647 0.00610 3.11919 D60 -0.03470 0.00076 0.00075 0.00507 0.00586 -0.02884 D61 2.99473 0.00278 -0.00187 -0.00104 -0.00284 2.99189 D62 -0.04248 0.00003 -0.00266 0.01133 0.00871 -0.03377 D63 -0.13748 0.00296 0.00465 -0.00478 -0.00010 -0.13758 D64 3.10849 0.00021 0.00387 0.00759 0.01146 3.11995 D65 0.02199 0.00035 0.00310 -0.00843 -0.00533 0.01666 D66 -3.11223 -0.00007 0.00084 -0.00343 -0.00253 -3.11475 D67 -3.12817 0.00014 -0.00275 -0.00503 -0.00781 -3.13599 D68 0.02080 -0.00028 -0.00502 -0.00003 -0.00501 0.01578 D69 -0.32736 0.00238 -0.01099 0.09389 0.08290 -0.24446 D70 1.82241 0.00050 -0.02206 0.10013 0.07809 1.90050 D71 -2.38225 0.00089 -0.02123 0.09747 0.07625 -2.30599 D72 2.82465 0.00259 -0.00379 0.08971 0.08589 2.91054 D73 -1.30876 0.00070 -0.01486 0.09595 0.08108 -1.22768 D74 0.76976 0.00110 -0.01404 0.09329 0.07925 0.84901 D75 0.09978 0.00729 0.01380 0.15061 0.16442 0.26420 D76 2.13042 0.00812 0.01164 0.15493 0.16657 2.29699 D77 -2.03473 0.00622 0.01076 0.15788 0.16862 -1.86611 D78 -3.07051 0.00430 0.01761 0.12563 0.14326 -2.92725 D79 -1.03987 0.00513 0.01545 0.12995 0.14542 -0.89445 D80 1.07816 0.00324 0.01457 0.13291 0.14747 1.22563 D81 3.09143 -0.00469 0.00610 -0.01334 -0.00716 3.08427 D82 -0.04932 -0.00143 0.00595 -0.01972 -0.01371 -0.06303 D83 -0.02492 -0.00203 0.00267 0.00870 0.01136 -0.01356 D84 3.11752 0.00123 0.00252 0.00232 0.00480 3.12232 D85 0.03313 0.00202 -0.00026 0.00997 0.00977 0.04290 D86 -3.10744 0.00257 -0.00158 0.00750 0.00605 -3.10139 D87 -3.13179 -0.00036 0.00279 -0.01039 -0.00767 -3.13946 D88 0.01082 0.00019 0.00147 -0.01286 -0.01139 -0.00057 D89 0.02917 0.00309 -0.00572 -0.00127 -0.00693 0.02224 D90 -3.11329 -0.00025 -0.00556 0.00525 -0.00025 -3.11354 D91 -3.11811 0.00453 -0.00818 0.01946 0.01124 -3.10687 D92 0.02261 0.00120 -0.00803 0.02598 0.01792 0.04053 D93 -0.02175 -0.00290 0.00650 -0.00678 -0.00030 -0.02205 D94 3.13538 -0.00044 0.00300 -0.00143 0.00173 3.13712 D95 3.12520 -0.00426 0.00889 -0.02626 -0.01753 3.10766 D96 -0.00085 -0.00180 0.00539 -0.02092 -0.01550 -0.01635 D97 0.01505 0.00312 0.00012 0.05634 0.05646 0.07150 D98 2.09392 0.00122 0.00242 0.05098 0.05340 2.14732 D99 -2.10677 0.00146 0.00470 0.05596 0.06070 -2.04607 D100 -3.13308 0.00479 -0.00274 0.08010 0.07734 -3.05573 D101 -1.05420 0.00289 -0.00043 0.07474 0.07429 -0.97991 D102 1.02830 0.00313 0.00185 0.07973 0.08158 1.10988 D103 1.12434 -0.00044 0.00353 -0.00326 0.00032 1.12466 D104 -1.95927 -0.00015 -0.00075 0.00986 0.00913 -1.95014 D105 -0.95550 0.00199 0.00440 -0.01408 -0.00966 -0.96517 D106 2.24407 0.00227 0.00012 -0.00096 -0.00086 2.24322 D107 -3.02573 -0.00141 0.00334 -0.01918 -0.01586 -3.04160 D108 0.17384 -0.00113 -0.00094 -0.00606 -0.00706 0.16678 D109 0.01259 0.00069 -0.00264 -0.00097 -0.00359 0.00900 D110 3.13519 0.00057 0.00228 0.00048 0.00296 3.13815 D111 -3.11341 -0.00008 -0.00669 0.00481 -0.00205 -3.11547 D112 0.00919 -0.00019 -0.00177 0.00625 0.00450 0.01368 D113 3.11314 0.00055 0.00782 -0.01588 -0.00809 3.10505 D114 -1.07371 0.00054 0.00705 -0.01397 -0.00683 -1.08054 D115 1.05955 -0.00017 -0.00306 -0.00410 -0.00720 1.05235 D116 -1.02264 -0.00050 0.00027 -0.01456 -0.01438 -1.03702 D117 1.07369 -0.00051 -0.00050 -0.01265 -0.01312 1.06058 D118 -3.07623 -0.00122 -0.01061 -0.00279 -0.01349 -3.08972 D119 1.05588 0.00034 0.01081 -0.01786 -0.00706 1.04882 D120 -3.13097 0.00034 0.01004 -0.01595 -0.00580 -3.13677 D121 -0.99771 -0.00038 -0.00007 -0.00609 -0.00617 -1.00388 D122 -3.12191 -0.00073 -0.00514 0.01607 0.01089 -3.11102 D123 -1.05346 -0.00050 0.00151 0.00891 0.01044 -1.04301 D124 1.06365 -0.00082 -0.00441 0.01489 0.01043 1.07408 D125 1.00405 0.00175 0.00278 0.01401 0.01682 1.02086 D126 3.07250 0.00197 0.00943 0.00685 0.01637 3.08887 D127 -1.09357 0.00165 0.00351 0.01284 0.01635 -1.07722 D128 -1.04708 -0.00067 -0.01207 0.01960 0.00750 -1.03958 D129 1.02138 -0.00045 -0.00542 0.01244 0.00705 1.02843 D130 3.13849 -0.00076 -0.01134 0.01843 0.00703 -3.13766 D131 -3.12058 0.00090 -0.00626 0.03740 0.03115 -3.08943 D132 -1.05256 0.00114 0.00094 0.02988 0.03097 -1.02159 D133 1.09361 0.00081 -0.01304 0.04563 0.03240 1.12601 D134 -1.04168 0.00019 -0.00593 0.03717 0.03136 -1.01032 D135 1.02634 0.00042 0.00127 0.02966 0.03118 1.05752 D136 -3.11067 0.00010 -0.01271 0.04541 0.03261 -3.07806 D137 1.07828 0.00005 -0.00332 0.03693 0.03356 1.11184 D138 -3.13689 0.00029 0.00388 0.02942 0.03338 -3.10351 D139 -0.99071 -0.00004 -0.01010 0.04517 0.03481 -0.95591 D140 0.00744 -0.00060 -0.00232 0.00210 -0.00025 0.00719 D141 3.14091 -0.00014 0.00017 -0.00362 -0.00343 3.13748 D142 -3.14109 -0.00061 -0.00092 0.00037 -0.00052 3.14158 D143 -0.00761 -0.00016 0.00158 -0.00536 -0.00371 -0.01132 D144 -3.10369 -0.00018 -0.00937 0.02772 0.01835 -3.08534 D145 -1.04244 0.00030 -0.00089 0.01796 0.01714 -1.02530 D146 1.09619 -0.00019 -0.01228 0.03244 0.02002 1.11621 D147 1.05289 0.00083 0.00007 0.02361 0.02373 1.07662 D148 3.11414 0.00130 0.00855 0.01384 0.02252 3.13666 D149 -1.03042 0.00082 -0.00283 0.02832 0.02541 -1.00501 D150 -1.02802 -0.00052 -0.00827 0.02304 0.01478 -1.01324 D151 1.03324 -0.00005 0.00021 0.01327 0.01357 1.04680 D152 -3.11132 -0.00053 -0.01118 0.02776 0.01645 -3.09487 D153 3.12049 0.00011 0.00528 -0.01875 -0.01345 3.10704 D154 -1.06563 0.00012 0.00450 -0.01851 -0.01396 -1.07959 D155 1.05010 -0.00011 -0.00124 -0.01221 -0.01348 1.03663 D156 -1.01751 -0.00111 -0.00319 -0.00835 -0.01156 -1.02907 D157 1.07956 -0.00110 -0.00396 -0.00811 -0.01207 1.06749 D158 -3.08789 -0.00134 -0.00971 -0.00181 -0.01159 -3.09948 D159 1.04241 0.00090 0.00946 -0.01136 -0.00187 1.04054 D160 3.13948 0.00091 0.00868 -0.01112 -0.00238 3.13710 D161 -1.02797 0.00068 0.00294 -0.00482 -0.00190 -1.02987 D162 3.11625 -0.00022 0.00678 -0.02400 -0.01725 3.09900 D163 -1.10210 0.00009 0.01455 -0.03129 -0.01656 -1.11865 D164 1.04798 -0.00055 0.00002 -0.01786 -0.01801 1.02997 D165 1.01894 -0.00035 0.00473 -0.02870 -0.02403 0.99490 D166 3.08378 -0.00005 0.01250 -0.03599 -0.02335 3.06043 D167 -1.04933 -0.00068 -0.00203 -0.02256 -0.02479 -1.07413 D168 -1.08798 -0.00023 0.00304 -0.02931 -0.02625 -1.11423 D169 0.97686 0.00008 0.01081 -0.03660 -0.02556 0.95130 D170 3.12693 -0.00056 -0.00373 -0.02317 -0.02701 3.09993 D171 0.00678 0.00164 -0.00490 0.01199 0.00707 0.01384 D172 3.13070 -0.00115 -0.00079 0.00539 0.00471 3.13541 D173 -3.13364 0.00227 -0.00632 0.00919 0.00280 -3.13084 D174 -0.00972 -0.00052 -0.00221 0.00259 0.00045 -0.00928 D175 3.13161 -0.00052 0.00267 0.00533 0.00801 3.13961 D176 -1.07566 0.00015 0.00772 -0.00013 0.00773 -1.06794 D177 1.07090 -0.00035 -0.00601 0.01468 0.00855 1.07945 D178 1.07533 0.00020 0.00206 0.00564 0.00769 1.08302 D179 -3.13194 0.00087 0.00710 0.00018 0.00741 -3.12453 D180 -0.98538 0.00037 -0.00663 0.01499 0.00824 -0.97715 D181 -1.06748 0.00032 -0.00378 0.01047 0.00668 -1.06080 D182 1.00844 0.00099 0.00126 0.00501 0.00640 1.01483 D183 -3.12819 0.00049 -0.01247 0.01982 0.00722 -3.12097 D184 -3.14133 0.00045 -0.00050 0.01001 0.00952 -3.13181 D185 -1.05880 0.00051 0.00271 0.00571 0.00850 -1.05030 D186 1.06430 0.00037 -0.00514 0.01629 0.01108 1.07539 D187 -1.06205 -0.00051 -0.00268 0.00691 0.00425 -1.05780 D188 1.02049 -0.00045 0.00053 0.00261 0.00322 1.02371 D189 -3.13960 -0.00058 -0.00731 0.01319 0.00581 -3.13379 D190 1.08966 0.00019 0.00109 0.00102 0.00210 1.09175 D191 -3.11099 0.00025 0.00429 -0.00328 0.00107 -3.10992 D192 -0.98789 0.00012 -0.00355 0.00730 0.00366 -0.98423 D193 -3.13205 -0.00006 -0.00246 -0.01315 -0.01562 3.13552 D194 -1.05845 -0.00013 0.00328 -0.01954 -0.01622 -1.07467 D195 1.05898 -0.00009 -0.00232 -0.01285 -0.01521 1.04377 D196 1.04902 -0.00073 0.00431 -0.01380 -0.00949 1.03954 D197 3.12263 -0.00081 0.01005 -0.02019 -0.01009 3.11253 D198 -1.04313 -0.00077 0.00445 -0.01350 -0.00908 -1.05221 D199 -1.08392 0.00035 -0.00173 -0.00589 -0.00763 -1.09155 D200 0.98968 0.00028 0.00400 -0.01229 -0.00823 0.98145 D201 3.10712 0.00032 -0.00159 -0.00559 -0.00722 3.09989 D202 0.02918 0.00026 -0.00623 0.01625 0.01003 0.03921 D203 -3.10754 0.00027 -0.00797 0.01908 0.01111 -3.09644 D204 3.11721 -0.00000 -0.00244 0.00434 0.00189 3.11910 D205 -0.01952 0.00000 -0.00418 0.00717 0.00297 -0.01654 D206 3.10394 -0.00037 0.00872 -0.02083 -0.01213 3.09181 D207 -0.02899 -0.00029 0.00688 -0.01725 -0.01040 -0.03939 D208 0.01924 -0.00001 0.00461 -0.00792 -0.00332 0.01592 D209 -3.11369 0.00008 0.00278 -0.00434 -0.00158 -3.11527 D210 -3.13935 0.00001 0.00195 -0.00315 -0.00118 -3.14054 D211 0.00524 0.00002 0.00117 -0.00161 -0.00042 0.00482 D212 0.00714 0.00002 0.00020 -0.00030 -0.00010 0.00704 D213 -3.13146 0.00003 -0.00057 0.00124 0.00067 -3.13079 D214 -3.13447 -0.00011 0.00284 -0.00624 -0.00341 -3.13788 D215 0.01000 -0.00004 0.00158 -0.00349 -0.00189 0.00811 D216 0.01011 -0.00009 0.00207 -0.00472 -0.00265 0.00746 D217 -3.12860 -0.00003 0.00081 -0.00196 -0.00113 -3.12973 D218 3.12934 -0.00001 -0.00006 0.00027 0.00019 3.12953 D219 -0.01019 0.00003 -0.00121 0.00275 0.00154 -0.00865 D220 -0.00936 0.00005 -0.00132 0.00304 0.00171 -0.00765 D221 3.13429 0.00009 -0.00247 0.00552 0.00305 3.13735 D222 -0.00491 0.00001 -0.00192 0.00312 0.00117 -0.00374 D223 3.12813 -0.00007 -0.00012 -0.00038 -0.00052 3.12761 D224 3.13874 0.00005 -0.00307 0.00560 0.00251 3.14125 D225 -0.01140 -0.00003 -0.00127 0.00210 0.00082 -0.01058 Item Value Threshold Converged? Maximum Force 0.010624 0.000450 NO RMS Force 0.002292 0.000300 NO Maximum Displacement 1.105388 0.001800 NO RMS Displacement 0.160811 0.001200 NO Predicted change in Energy=-6.531227D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS4 Framework group C1[X(C27H39BN6NiS4)] Deg. of freedom 228 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 -1.110886 0.570864 0.040262 2 16 0 -0.704070 1.970703 -1.651571 3 16 0 -1.468747 3.780205 -1.041130 4 16 0 -0.480873 3.935734 0.738465 5 16 0 -1.074895 2.168493 1.629919 6 7 0 0.421361 -1.383540 1.217579 7 7 0 -1.184178 -1.074249 2.662813 8 7 0 -0.045690 -1.644560 -1.249229 9 7 0 -1.944043 -1.256998 -2.250372 10 7 0 1.939827 -0.250412 -0.515017 11 7 0 3.094132 1.605032 -0.371204 12 5 0 1.095228 -1.547512 -0.182008 13 6 0 -0.763776 -0.724041 1.407835 14 6 0 0.776165 -2.067357 2.373746 15 1 0 1.693526 -2.639945 2.440361 16 6 0 -0.214986 -1.872008 3.277216 17 1 0 -0.324589 -2.232955 4.290790 18 6 0 -2.513916 -0.836092 3.316915 19 6 0 -3.550215 -0.390936 2.281384 20 1 0 -4.511009 -0.267864 2.806395 21 1 0 -3.303533 0.556081 1.781728 22 1 0 -3.669241 -1.175742 1.517219 23 6 0 -2.350555 0.182722 4.455933 24 1 0 -3.324459 0.327770 4.950495 25 1 0 -1.638004 -0.192805 5.210824 26 1 0 -1.994755 1.153026 4.081960 27 6 0 -3.019702 -2.172545 3.902430 28 1 0 -4.018346 -1.993744 4.330344 29 1 0 -3.110701 -2.938709 3.114668 30 1 0 -2.387690 -2.567110 4.710321 31 6 0 -1.145257 -0.840425 -1.222394 32 6 0 -0.130090 -2.526897 -2.316929 33 1 0 0.653802 -3.242810 -2.532929 34 6 0 -1.312907 -2.293374 -2.939669 35 1 0 -1.752899 -2.761869 -3.809168 36 6 0 -3.290355 -0.742397 -2.668396 37 6 0 -3.908449 0.149137 -1.585660 38 1 0 -4.912251 0.439404 -1.935403 39 1 0 -4.017734 -0.403253 -0.640479 40 1 0 -3.329339 1.066038 -1.399946 41 6 0 -3.140054 0.018823 -3.995296 42 1 0 -4.132311 0.367815 -4.323875 43 1 0 -2.475206 0.886528 -3.877274 44 1 0 -2.734371 -0.644434 -4.779157 45 6 0 -4.233094 -1.946399 -2.871467 46 1 0 -5.227274 -1.553266 -3.134366 47 1 0 -3.923983 -2.613146 -3.688992 48 1 0 -4.327409 -2.537972 -1.945420 49 6 0 2.333797 0.725354 0.305157 50 1 0 2.067939 0.788338 1.354141 51 6 0 2.450773 0.019877 -1.768099 52 1 0 2.254122 -0.645776 -2.602151 53 6 0 3.162208 1.181089 -1.689026 54 1 0 3.719616 1.734189 -2.433620 55 6 0 3.782345 2.829734 0.156681 56 6 0 3.581624 2.910647 1.672178 57 1 0 4.097205 3.814082 2.028972 58 1 0 2.519252 2.990216 1.947356 59 1 0 4.028750 2.041633 2.183353 60 6 0 5.282383 2.695980 -0.156299 61 1 0 5.802731 3.583589 0.234419 62 1 0 5.706232 1.799741 0.324911 63 1 0 5.474704 2.642229 -1.239539 64 6 0 3.184524 4.055782 -0.552778 65 1 0 3.676577 4.963422 -0.170050 66 1 0 3.354822 4.012103 -1.640346 67 1 0 2.101210 4.128262 -0.363574 68 6 0 2.050308 -2.868121 -0.211109 69 6 0 1.452647 -4.137768 -0.058781 70 1 0 0.361401 -4.196446 0.036677 71 6 0 2.203044 -5.313845 -0.019011 72 1 0 1.707621 -6.280745 0.099121 73 6 0 3.597992 -5.248968 -0.126912 74 1 0 4.192985 -6.164551 -0.100272 75 6 0 4.220189 -4.006749 -0.263132 76 1 0 5.308712 -3.946602 -0.336545 77 6 0 3.451955 -2.833882 -0.302007 78 1 0 3.970473 -1.874483 -0.396196 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0845474 0.0814508 0.0664133 Standard basis: def2TZVPP (5D, 7F) There are 2081 symmetry adapted cartesian basis functions of A symmetry. There are 1832 symmetry adapted basis functions of A symmetry. 1832 basis functions, 2803 primitive gaussians, 2081 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6812.9779007447 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 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= 78. 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= 232903 NPrTT= 650294 LenC2= 179621 LenP2D= 344485. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 110 by ecpmxn. NBasis= 1832 RedAO= T EigKep= 6.19D-06 NBF= 1832 NBsUse= 1832 1.00D-06 EigRej= -1.00D+00 NBFU= 1832 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.843648 -0.005405 -0.018996 -0.536533 Ang= -64.95 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= 71971212. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 4608. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 4739 3046. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 712. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 4131 2171. Error on total polarization charges = 0.02431 SCF Done: E(RMN15L) = -4506.14795940 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 232903 NPrTT= 650294 LenC2= 179621 LenP2D= 344485. 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 -0.003338686 -0.000235007 0.001096221 2 16 0.001790165 0.000025070 -0.000898159 3 16 -0.000029958 0.001447828 0.000078499 4 16 -0.001272061 -0.000419966 0.001004002 5 16 0.001066509 0.001069435 0.000510895 6 7 0.001062174 -0.001542926 -0.001842849 7 7 0.000039964 -0.000015345 -0.000562965 8 7 -0.000229470 0.002801632 -0.001572083 9 7 -0.002151555 -0.000575113 0.000077343 10 7 0.000883156 -0.001494011 0.001928213 11 7 -0.000465910 -0.000391150 0.000668760 12 5 0.000588833 0.001977890 -0.000089836 13 6 0.002423791 -0.000705753 0.002121168 14 6 0.000212708 -0.000491865 -0.000680257 15 1 0.000293295 0.001431168 -0.000287678 16 6 -0.000556020 -0.000955052 0.000854923 17 1 -0.000621298 0.001241669 0.000933237 18 6 0.000241998 0.001160323 -0.001620432 19 6 -0.000953938 -0.001678130 0.000595964 20 1 0.000296502 -0.000242051 -0.000023616 21 1 -0.000600421 0.001070352 -0.000648702 22 1 0.000530115 -0.000382805 -0.000301116 23 6 -0.000726929 0.000248694 0.000293647 24 1 0.000030953 0.000127164 0.000042261 25 1 0.000603990 -0.000401772 -0.000259216 26 1 0.000576382 -0.000362814 -0.000008680 27 6 0.000842287 -0.000277799 0.001405242 28 1 0.000515171 -0.000393042 0.000193192 29 1 -0.000433166 0.000130193 -0.000717446 30 1 -0.001013526 0.000085542 -0.001086624 31 6 -0.000746111 -0.000414818 0.001852781 32 6 -0.000221983 0.000544171 -0.000584093 33 1 0.001363484 0.000655297 -0.000399997 34 6 -0.000725411 -0.001565274 -0.000647334 35 1 0.001690335 -0.001163124 0.000576076 36 6 0.001461406 0.002546630 0.000342904 37 6 -0.001696891 -0.001537812 -0.000796716 38 1 0.000061913 0.000168732 0.000328263 39 1 -0.000191224 0.000763959 -0.000081163 40 1 0.001095429 0.000168882 -0.000276690 41 6 0.000968764 -0.000345547 -0.000434655 42 1 -0.000083130 0.000104011 -0.000092544 43 1 -0.000628717 0.000475432 -0.000015464 44 1 -0.000775059 0.000105791 0.000156979 45 6 -0.000307057 -0.000342677 0.002160047 46 1 -0.000092801 0.000143592 0.000710343 47 1 -0.000015831 0.000398340 -0.001841058 48 1 -0.000348334 -0.000006304 -0.000938187 49 6 0.000729300 0.000353706 -0.001205303 50 1 -0.001296224 0.000293450 0.000846844 51 6 -0.000156360 -0.000372884 0.001232229 52 1 0.001224885 -0.000827607 -0.000760895 53 6 -0.000553473 0.002244818 -0.001498369 54 1 0.000433612 -0.001249496 -0.001126094 55 6 0.001942105 -0.000341130 -0.000119836 56 6 -0.000946784 0.000401476 -0.001051204 57 1 -0.000328214 -0.000176803 0.000320292 58 1 0.000051433 -0.001877171 0.001696186 59 1 0.000473388 -0.000820575 0.000312516 60 6 0.000063980 0.000542471 -0.000905451 61 1 -0.000180672 0.000041004 0.000144872 62 1 -0.000063977 -0.000394415 0.000394458 63 1 -0.000391911 -0.000275207 0.000662215 64 6 -0.000737858 -0.000691575 0.000327363 65 1 -0.000075710 0.000269573 -0.000025997 66 1 0.000825323 0.000742585 -0.000288586 67 1 0.000519146 0.001186211 -0.001401695 68 6 -0.002077545 -0.001965354 0.001362621 69 6 -0.000130875 -0.001149605 0.002455979 70 1 0.000103650 -0.000386180 0.000848176 71 6 0.000431401 0.000132183 0.000735927 72 1 0.000332084 -0.000048271 0.000580579 73 6 0.001073889 0.001309960 -0.000301122 74 1 0.000360174 0.000774215 -0.000359349 75 6 -0.000276944 0.000402600 -0.001467384 76 1 -0.000061055 0.000243147 -0.000793050 77 6 -0.001083387 -0.000442681 -0.001038457 78 1 -0.000617219 -0.000870087 -0.000800864 ------------------------------------------------------------------- Cartesian Forces: Max 0.003338686 RMS 0.000952150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004069635 RMS 0.001126526 Search for a local minimum. Step number 7 out of a maximum of 468 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -1.99D-03 DEPred=-6.53D-03 R= 3.04D-01 Trust test= 3.04D-01 RLast= 5.04D-01 DXMaxT set to 4.24D-01 ITU= 0 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00284 0.00309 0.00333 0.00356 Eigenvalues --- 0.00383 0.00406 0.00410 0.00449 0.00461 Eigenvalues --- 0.00468 0.00531 0.00592 0.01021 0.01172 Eigenvalues --- 0.01212 0.01365 0.01416 0.01461 0.01514 Eigenvalues --- 0.01636 0.01787 0.01953 0.02070 0.02185 Eigenvalues --- 0.02189 0.02216 0.02241 0.02251 0.02276 Eigenvalues --- 0.02282 0.02292 0.02312 0.02342 0.02478 Eigenvalues --- 0.02515 0.02518 0.02593 0.02594 0.02595 Eigenvalues --- 0.02620 0.02701 0.02985 0.03182 0.03248 Eigenvalues --- 0.03822 0.04380 0.04530 0.04722 0.04770 Eigenvalues --- 0.04854 0.05179 0.05226 0.05252 0.05325 Eigenvalues --- 0.05328 0.05387 0.05412 0.05465 0.05511 Eigenvalues --- 0.05527 0.05558 0.05562 0.05679 0.05752 Eigenvalues --- 0.05758 0.05771 0.05782 0.05835 0.05842 Eigenvalues --- 0.05848 0.05920 0.05948 0.06039 0.06061 Eigenvalues --- 0.06297 0.06680 0.08917 0.09394 0.11629 Eigenvalues --- 0.12062 0.13023 0.13860 0.14707 0.14816 Eigenvalues --- 0.14961 0.15100 0.15314 0.15396 0.15823 Eigenvalues --- 0.15898 0.15996 0.15997 0.15998 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 0.16002 Eigenvalues --- 0.16009 0.16018 0.16679 0.17400 0.18142 Eigenvalues --- 0.19102 0.20207 0.21547 0.21966 0.22000 Eigenvalues --- 0.22688 0.22831 0.22978 0.23281 0.23397 Eigenvalues --- 0.23443 0.23518 0.23932 0.24325 0.24703 Eigenvalues --- 0.24756 0.24911 0.24976 0.25671 0.25979 Eigenvalues --- 0.26295 0.27780 0.28878 0.29154 0.29227 Eigenvalues --- 0.29472 0.29607 0.29834 0.29955 0.30075 Eigenvalues --- 0.30135 0.30614 0.30819 0.31064 0.32166 Eigenvalues --- 0.32819 0.32928 0.37074 0.40361 0.41049 Eigenvalues --- 0.42089 0.42920 0.44013 0.44329 0.44491 Eigenvalues --- 0.45222 0.46629 0.47518 0.47985 0.48370 Eigenvalues --- 0.49015 0.49144 0.50162 0.50755 0.51228 Eigenvalues --- 0.51264 0.51272 0.51285 0.51307 0.51317 Eigenvalues --- 0.51324 0.51338 0.51340 0.51351 0.51362 Eigenvalues --- 0.51373 0.51383 0.51391 0.51400 0.51402 Eigenvalues --- 0.51406 0.51443 0.51451 0.51462 0.51470 Eigenvalues --- 0.51472 0.51478 0.51503 0.51511 0.51583 Eigenvalues --- 0.51919 0.53436 0.53775 0.56110 0.56573 Eigenvalues --- 0.57441 0.57573 0.57596 0.57610 0.57630 Eigenvalues --- 0.57656 0.57672 0.57695 0.57713 0.57732 Eigenvalues --- 0.57740 0.57797 0.58188 RFO step: Lambda=-3.95058144D-03 EMin= 2.28641733D-03 Quartic linear search produced a step of -0.41839. Iteration 1 RMS(Cart)= 0.12777182 RMS(Int)= 0.00618420 Iteration 2 RMS(Cart)= 0.01857919 RMS(Int)= 0.00009807 Iteration 3 RMS(Cart)= 0.00025848 RMS(Int)= 0.00003126 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22021 -0.00032 0.00023 0.00197 0.00219 4.22240 R2 4.25953 -0.00078 0.00039 -0.00184 -0.00148 4.25805 R3 3.61897 -0.00347 0.00159 -0.01164 -0.01002 3.60895 R4 3.57913 -0.00032 0.00506 -0.02146 -0.01638 3.56275 R5 3.88736 0.00063 0.00019 0.00260 0.00280 3.89016 R6 3.85756 0.00025 0.00047 -0.00212 -0.00161 3.85595 R7 3.90524 -0.00053 -0.00150 0.01043 0.00894 3.91418 R8 2.95174 -0.00074 0.00131 -0.00297 -0.00169 2.95005 R9 2.58809 -0.00135 -0.00027 0.00003 -0.00023 2.58785 R10 2.62544 0.00171 -0.00183 0.00905 0.00722 2.63265 R11 2.58717 -0.00267 0.00202 -0.01048 -0.00847 2.57870 R12 2.64105 -0.00017 0.00027 -0.00063 -0.00036 2.64069 R13 2.83633 -0.00162 0.00386 -0.01815 -0.01429 2.82205 R14 2.95793 -0.00158 0.00141 -0.00737 -0.00600 2.95194 R15 2.57475 0.00253 -0.00004 0.00201 0.00195 2.57670 R16 2.62231 0.00171 -0.00171 0.00843 0.00671 2.62902 R17 2.58301 -0.00288 0.00206 -0.01188 -0.00982 2.57319 R18 2.63719 0.00054 0.00043 -0.00122 -0.00077 2.63642 R19 2.83592 -0.00261 0.00384 -0.01828 -0.01443 2.82149 R20 2.99193 -0.00022 0.00203 -0.00684 -0.00481 2.98711 R21 2.52122 0.00060 0.00023 -0.00173 -0.00149 2.51973 R22 2.60778 0.00161 -0.00151 0.00725 0.00575 2.61353 R23 2.54195 0.00099 0.00117 -0.00390 -0.00273 2.53922 R24 2.61918 -0.00020 -0.00086 0.00350 0.00262 2.62180 R25 2.83597 -0.00103 0.00160 -0.00690 -0.00529 2.83068 R26 3.08033 -0.00300 0.00093 -0.00493 -0.00399 3.07633 R27 2.04741 0.00137 -0.00042 -0.00095 -0.00136 2.04605 R28 2.56112 0.00216 -0.00088 0.00330 0.00243 2.56355 R29 2.04373 0.00167 -0.00070 0.00015 -0.00055 2.04317 R30 2.89344 0.00092 0.00020 -0.00069 -0.00049 2.89296 R31 2.90430 -0.00054 0.00131 -0.00654 -0.00523 2.89907 R32 2.91824 -0.00043 0.00087 -0.00417 -0.00330 2.91494 R33 2.08205 -0.00008 -0.00030 0.00178 0.00148 2.08353 R34 2.07642 -0.00005 -0.00035 0.00173 0.00138 2.07781 R35 2.08216 0.00056 -0.00023 0.00158 0.00135 2.08351 R36 2.08224 -0.00001 -0.00026 0.00157 0.00131 2.08354 R37 2.08608 -0.00047 -0.00004 0.00048 0.00043 2.08652 R38 2.07693 -0.00007 -0.00060 0.00274 0.00215 2.07908 R39 2.08073 0.00012 -0.00035 0.00199 0.00164 2.08237 R40 2.08372 -0.00044 -0.00011 0.00068 0.00058 2.08430 R41 2.07682 0.00038 -0.00066 0.00304 0.00237 2.07919 R42 2.04726 0.00143 -0.00053 -0.00034 -0.00088 2.04638 R43 2.56432 0.00222 -0.00095 0.00348 0.00254 2.56686 R44 2.04327 0.00211 -0.00094 0.00141 0.00047 2.04375 R45 2.89640 0.00031 0.00016 -0.00143 -0.00128 2.89512 R46 2.90472 -0.00012 0.00134 -0.00716 -0.00582 2.89890 R47 2.91509 -0.00047 0.00107 -0.00437 -0.00330 2.91179 R48 2.08230 0.00005 -0.00037 0.00217 0.00179 2.08409 R49 2.07908 0.00058 0.00004 0.00009 0.00013 2.07921 R50 2.07918 -0.00067 -0.00016 0.00074 0.00058 2.07977 R51 2.08242 -0.00014 -0.00018 0.00110 0.00092 2.08334 R52 2.07772 0.00042 -0.00073 0.00383 0.00310 2.08082 R53 2.08635 -0.00076 -0.00000 0.00013 0.00013 2.08648 R54 2.08047 0.00028 -0.00044 0.00250 0.00206 2.08253 R55 2.07737 0.00065 -0.00084 0.00398 0.00313 2.08050 R56 2.08420 -0.00052 -0.00006 0.00044 0.00038 2.08458 R57 2.04843 0.00149 -0.00083 0.00076 -0.00007 2.04836 R58 2.05051 0.00137 -0.00048 -0.00060 -0.00108 2.04944 R59 2.57780 0.00046 -0.00098 0.00255 0.00157 2.57937 R60 2.04496 0.00159 -0.00049 -0.00068 -0.00117 2.04379 R61 2.89293 -0.00016 0.00166 -0.00772 -0.00606 2.88686 R62 2.90672 -0.00040 0.00039 -0.00274 -0.00235 2.90437 R63 2.90546 -0.00143 0.00129 -0.00705 -0.00577 2.89969 R64 2.07811 0.00011 -0.00044 0.00228 0.00184 2.07995 R65 2.07929 0.00225 -0.00004 0.00116 0.00112 2.08041 R66 2.08420 -0.00061 -0.00002 0.00022 0.00019 2.08439 R67 2.07979 0.00008 -0.00036 0.00194 0.00157 2.08136 R68 2.08252 -0.00035 -0.00009 0.00063 0.00054 2.08306 R69 2.08152 -0.00048 -0.00006 0.00020 0.00013 2.08165 R70 2.08077 0.00008 -0.00022 0.00138 0.00116 2.08193 R71 2.08188 0.00030 -0.00010 0.00083 0.00073 2.08261 R72 2.08266 -0.00183 -0.00051 0.00135 0.00084 2.08350 R73 2.66740 0.00189 -0.00135 0.00571 0.00436 2.67176 R74 2.65508 0.00183 -0.00162 0.00597 0.00435 2.65943 R75 2.07300 0.00093 -0.00059 0.00109 0.00050 2.07350 R76 2.63739 0.00197 -0.00106 0.00391 0.00285 2.64024 R77 2.06516 0.00060 -0.00026 -0.00096 -0.00121 2.06395 R78 2.64678 0.00304 -0.00167 0.00669 0.00502 2.65181 R79 2.06406 0.00088 -0.00042 -0.00008 -0.00050 2.06356 R80 2.63804 0.00245 -0.00138 0.00539 0.00401 2.64205 R81 2.06481 0.00082 -0.00041 -0.00012 -0.00053 2.06428 R82 2.65055 0.00162 -0.00112 0.00466 0.00354 2.65409 R83 2.06852 0.00122 -0.00039 0.00011 -0.00028 2.06824 A1 1.65799 0.00194 -0.00244 0.01691 0.01445 1.67244 A2 2.77014 -0.00061 0.00129 -0.00853 -0.00731 2.76284 A3 1.53612 0.00133 0.00373 -0.01331 -0.00957 1.52655 A4 1.54353 -0.00152 -0.00121 0.00158 0.00059 1.54412 A5 1.54632 -0.00150 -0.00202 0.00680 0.00471 1.55103 A6 1.83263 -0.00282 0.00490 -0.02517 -0.02036 1.81227 A7 1.71715 0.00278 -0.00063 0.00928 0.00868 1.72582 A8 1.74345 -0.00120 -0.00046 0.00459 0.00403 1.74748 A9 1.88230 0.00023 0.00158 -0.00920 -0.00783 1.87447 A10 2.15118 0.00121 0.00053 -0.00087 -0.00048 2.15070 A11 2.19421 -0.00015 -0.00059 0.00080 0.00024 2.19445 A12 1.92027 -0.00114 0.00056 -0.00379 -0.00326 1.91700 A13 1.91352 0.00050 -0.00203 0.00939 0.00733 1.92085 A14 2.25356 -0.00309 0.00302 -0.01666 -0.01363 2.23993 A15 2.10990 0.00261 -0.00089 0.00762 0.00674 2.11665 A16 2.13911 -0.00268 -0.00052 -0.00048 -0.00108 2.13804 A17 2.22478 0.00301 0.00014 0.00241 0.00263 2.22741 A18 1.91914 -0.00032 0.00041 -0.00203 -0.00161 1.91753 A19 1.91081 0.00147 -0.00181 0.00974 0.00793 1.91874 A20 2.25139 -0.00199 0.00021 -0.00507 -0.00487 2.24652 A21 2.12092 0.00053 0.00162 -0.00471 -0.00310 2.11782 A22 2.24901 0.00360 0.00278 -0.00550 -0.00278 2.24623 A23 2.15193 -0.00318 -0.00180 0.00090 -0.00095 2.15098 A24 1.88140 -0.00044 -0.00074 0.00347 0.00270 1.88410 A25 1.88159 0.00096 -0.00123 0.00620 0.00495 1.88654 A26 2.23449 -0.00030 0.00377 -0.01520 -0.01143 2.22306 A27 2.16704 -0.00066 -0.00252 0.00874 0.00622 2.17326 A28 1.87861 -0.00044 -0.00317 0.01303 0.00982 1.88843 A29 1.90986 0.00407 0.00713 -0.01602 -0.00891 1.90095 A30 1.93245 -0.00234 -0.00133 -0.00015 -0.00146 1.93099 A31 1.87153 -0.00303 -0.00158 0.00231 0.00073 1.87226 A32 1.94408 0.00271 0.00105 -0.00188 -0.00079 1.94329 A33 1.92561 -0.00089 -0.00198 0.00265 0.00065 1.92626 A34 1.96410 0.00036 -0.00222 0.01003 0.00776 1.97186 A35 2.45263 -0.00234 0.00292 -0.01395 -0.01098 2.44165 A36 1.84407 0.00180 -0.00006 0.00114 0.00104 1.84511 A37 2.12647 0.00075 0.00046 -0.00646 -0.00600 2.12048 A38 1.87239 -0.00030 -0.00020 0.00193 0.00172 1.87411 A39 2.28419 -0.00046 -0.00024 0.00448 0.00424 2.28843 A40 1.87169 -0.00089 0.00124 -0.00678 -0.00556 1.86612 A41 2.13204 0.00047 0.00129 -0.00941 -0.00812 2.12392 A42 2.27940 0.00042 -0.00257 0.01632 0.01375 2.29314 A43 1.92945 -0.00052 0.00065 -0.00559 -0.00496 1.92449 A44 1.91133 0.00069 0.00086 -0.00419 -0.00335 1.90798 A45 1.89451 -0.00056 0.00154 -0.00468 -0.00312 1.89138 A46 1.96107 -0.00089 0.00145 -0.00636 -0.00497 1.95610 A47 1.86122 0.00136 -0.00302 0.01442 0.01141 1.87264 A48 1.90447 -0.00006 -0.00160 0.00703 0.00543 1.90989 A49 1.87592 0.00087 -0.00141 0.00695 0.00554 1.88147 A50 1.98905 -0.00233 0.00194 -0.00815 -0.00621 1.98284 A51 1.91249 0.00071 0.00031 0.00013 0.00043 1.91292 A52 1.89250 0.00055 -0.00059 0.00167 0.00108 1.89359 A53 1.89214 -0.00027 0.00084 -0.00367 -0.00283 1.88931 A54 1.89944 0.00052 -0.00110 0.00317 0.00207 1.90151 A55 1.90282 0.00030 -0.00047 0.00314 0.00267 1.90550 A56 1.92827 -0.00063 0.00058 -0.00232 -0.00174 1.92652 A57 1.94709 -0.00086 0.00111 -0.00390 -0.00279 1.94430 A58 1.88427 0.00031 0.00011 -0.00114 -0.00103 1.88324 A59 1.89932 0.00031 -0.00047 0.00131 0.00084 1.90016 A60 1.90080 0.00062 -0.00090 0.00303 0.00212 1.90293 A61 1.87955 0.00070 -0.00024 0.00197 0.00173 1.88128 A62 1.93637 -0.00041 -0.00039 0.00240 0.00201 1.93838 A63 1.98349 -0.00204 0.00245 -0.00916 -0.00670 1.97678 A64 1.89192 0.00010 0.00037 -0.00189 -0.00152 1.89039 A65 1.86940 0.00077 -0.00064 0.00186 0.00122 1.87063 A66 1.89988 0.00100 -0.00160 0.00494 0.00334 1.90322 A67 2.02446 0.00250 -0.00201 0.01367 0.01162 2.03608 A68 2.40249 -0.00251 0.00237 -0.01366 -0.01124 2.39125 A69 1.85140 0.00008 0.00003 -0.00119 -0.00117 1.85023 A70 2.12890 0.00103 0.00039 -0.00559 -0.00519 2.12371 A71 1.87202 -0.00086 0.00008 -0.00034 -0.00028 1.87174 A72 2.28224 -0.00017 -0.00047 0.00594 0.00548 2.28772 A73 1.87060 -0.00035 0.00111 -0.00573 -0.00462 1.86599 A74 2.13523 -0.00014 0.00194 -0.01258 -0.01065 2.12458 A75 2.27730 0.00049 -0.00303 0.01831 0.01528 2.29257 A76 1.94385 -0.00008 -0.00286 0.01004 0.00718 1.95104 A77 1.89922 0.00025 0.00232 -0.01088 -0.00853 1.89069 A78 1.89367 -0.00084 0.00405 -0.01719 -0.01313 1.88054 A79 1.94033 -0.00094 0.00183 -0.00823 -0.00646 1.93388 A80 1.87605 0.00093 -0.00294 0.01348 0.01054 1.88660 A81 1.90990 0.00070 -0.00244 0.01301 0.01054 1.92044 A82 1.87169 0.00046 -0.00050 0.00252 0.00201 1.87371 A83 1.93360 -0.00002 0.00011 0.00068 0.00079 1.93439 A84 1.97330 -0.00141 0.00070 -0.00202 -0.00131 1.97198 A85 1.89067 0.00005 0.00062 -0.00280 -0.00218 1.88849 A86 1.88970 0.00053 0.00050 -0.00228 -0.00178 1.88792 A87 1.90253 0.00045 -0.00137 0.00367 0.00230 1.90483 A88 1.90306 0.00021 -0.00008 0.00137 0.00129 1.90435 A89 1.93617 -0.00105 0.00097 -0.00437 -0.00340 1.93276 A90 1.92977 0.00013 -0.00017 0.00265 0.00248 1.93225 A91 1.90346 0.00030 -0.00027 0.00038 0.00011 1.90357 A92 1.88538 0.00010 0.00011 -0.00138 -0.00127 1.88411 A93 1.90512 0.00034 -0.00059 0.00140 0.00082 1.90593 A94 1.88032 0.00129 -0.00123 0.00765 0.00643 1.88674 A95 1.98171 -0.00244 0.00335 -0.01395 -0.01060 1.97111 A96 1.93946 -0.00087 0.00034 -0.00169 -0.00136 1.93810 A97 1.86807 0.00089 -0.00118 0.00480 0.00364 1.87172 A98 1.89106 0.00007 0.00020 -0.00117 -0.00098 1.89008 A99 1.89985 0.00122 -0.00164 0.00505 0.00339 1.90323 A100 1.91357 -0.00042 0.00047 -0.00330 -0.00282 1.91074 A101 2.17119 0.00053 -0.00117 0.00515 0.00398 2.17517 A102 2.19841 -0.00010 0.00070 -0.00191 -0.00121 2.19720 A103 2.10681 0.00071 -0.00012 -0.00426 -0.00439 2.10242 A104 1.88304 0.00050 0.00077 -0.00277 -0.00200 1.88104 A105 2.29333 -0.00121 -0.00065 0.00705 0.00638 2.29970 A106 1.86489 -0.00056 0.00067 -0.00324 -0.00261 1.86229 A107 2.12138 0.00080 0.00031 -0.00589 -0.00561 2.11577 A108 2.29674 -0.00021 -0.00096 0.00935 0.00837 2.30512 A109 1.90840 -0.00093 0.00224 -0.01045 -0.00820 1.90019 A110 1.88040 0.00022 -0.00157 0.00748 0.00590 1.88630 A111 1.88613 0.00069 -0.00121 0.00567 0.00444 1.89057 A112 1.91123 0.00160 0.00078 -0.00049 0.00031 1.91154 A113 1.94300 -0.00049 0.00097 -0.00476 -0.00378 1.93922 A114 1.93332 -0.00109 -0.00128 0.00280 0.00150 1.93483 A115 1.87878 0.00082 -0.00055 0.00332 0.00277 1.88155 A116 1.95843 -0.00177 0.00094 -0.00463 -0.00370 1.95473 A117 1.94338 -0.00024 0.00112 -0.00320 -0.00208 1.94130 A118 1.88822 0.00018 -0.00007 -0.00111 -0.00117 1.88705 A119 1.88269 0.00033 -0.00006 0.00071 0.00065 1.88334 A120 1.90974 0.00077 -0.00143 0.00510 0.00367 1.91341 A121 1.89516 -0.00002 0.00017 -0.00051 -0.00035 1.89482 A122 1.93579 -0.00043 0.00014 0.00046 0.00060 1.93639 A123 1.95478 -0.00080 0.00050 -0.00050 -0.00000 1.95478 A124 1.89551 0.00028 0.00019 -0.00141 -0.00122 1.89429 A125 1.88172 0.00040 0.00020 -0.00211 -0.00192 1.87980 A126 1.89926 0.00062 -0.00119 0.00392 0.00273 1.90199 A127 1.89988 0.00000 0.00007 -0.00006 0.00001 1.89989 A128 1.94314 -0.00151 0.00048 -0.00262 -0.00214 1.94101 A129 1.93416 -0.00038 0.00030 -0.00003 0.00027 1.93443 A130 1.88256 0.00070 -0.00007 -0.00050 -0.00057 1.88200 A131 1.90221 0.00041 -0.00005 0.00060 0.00055 1.90276 A132 1.90078 0.00084 -0.00075 0.00264 0.00189 1.90267 A133 2.06999 0.00065 0.00138 -0.00514 -0.00375 2.06624 A134 2.17236 -0.00198 -0.00049 0.00132 0.00083 2.17319 A135 2.03902 0.00133 -0.00070 0.00338 0.00268 2.04170 A136 2.06998 0.00072 -0.00039 0.00138 0.00099 2.07097 A137 2.13340 -0.00127 0.00083 -0.00332 -0.00250 2.13090 A138 2.07979 0.00056 -0.00043 0.00193 0.00150 2.08129 A139 2.10006 -0.00051 0.00066 -0.00228 -0.00163 2.09844 A140 2.08778 0.00043 -0.00045 0.00133 0.00088 2.08866 A141 2.09533 0.00008 -0.00020 0.00095 0.00075 2.09608 A142 2.09651 0.00024 -0.00030 0.00102 0.00072 2.09723 A143 2.08591 0.00005 -0.00010 0.00080 0.00070 2.08661 A144 2.10076 -0.00028 0.00040 -0.00183 -0.00143 2.09933 A145 2.09388 0.00032 -0.00035 0.00149 0.00115 2.09503 A146 2.09749 -0.00038 0.00025 -0.00089 -0.00064 2.09686 A147 2.09180 0.00007 0.00010 -0.00061 -0.00051 2.09129 A148 2.12261 -0.00015 0.00014 -0.00119 -0.00105 2.12156 A149 2.09381 -0.00029 -0.00070 0.00340 0.00270 2.09651 A150 2.06672 0.00044 0.00057 -0.00222 -0.00164 2.06507 A151 3.19411 0.00327 0.00129 0.00359 0.00488 3.19899 A152 3.13399 0.00008 -0.00566 0.03254 0.02690 3.16089 D1 -0.48926 0.00041 0.00809 -0.03031 -0.02221 -0.51146 D2 -2.20963 -0.00011 0.01728 -0.07478 -0.05745 -2.26707 D3 2.65994 0.00033 0.01374 -0.06285 -0.04911 2.61083 D4 -0.11608 0.00082 -0.00881 0.03980 0.03099 -0.08509 D5 2.65827 0.00023 -0.00804 0.03397 0.02611 2.68438 D6 -0.32087 0.00014 -0.00128 0.00325 0.00194 -0.31893 D7 2.54936 -0.00053 0.00233 -0.01187 -0.00956 2.53980 D8 -2.06249 -0.00106 0.00819 -0.04442 -0.03620 -2.09869 D9 0.80774 -0.00173 0.01179 -0.05954 -0.04770 0.76004 D10 1.09086 0.00022 0.00332 -0.01245 -0.00913 1.08173 D11 -2.32210 -0.00045 0.00693 -0.02757 -0.02063 -2.34273 D12 1.82190 -0.00041 -0.00173 0.00783 0.00607 1.82797 D13 -1.19572 -0.00137 -0.00702 0.02244 0.01538 -1.18033 D14 -0.95292 0.00018 -0.00278 0.01546 0.01270 -0.94023 D15 2.31264 -0.00078 -0.00806 0.03006 0.02202 2.33466 D16 0.94172 -0.00038 -0.00574 0.01686 0.01102 0.95274 D17 -0.98056 0.00012 0.00161 -0.00192 -0.00027 -0.98082 D18 0.67990 -0.00179 0.00627 -0.03331 -0.02694 0.65296 D19 -0.56684 0.00006 -0.00572 0.03203 0.02634 -0.54049 D20 1.46147 -0.00163 -0.00561 0.03347 0.02784 1.48931 D21 -2.69551 -0.00156 -0.00419 0.02605 0.02186 -2.67366 D22 2.35443 -0.00051 -0.00251 0.00763 0.00518 2.35961 D23 -1.90045 -0.00220 -0.00239 0.00907 0.00668 -1.89377 D24 0.22575 -0.00213 -0.00098 0.00165 0.00070 0.22644 D25 -0.43387 -0.00198 0.00076 -0.01289 -0.01214 -0.44601 D26 2.88563 -0.00094 -0.00220 -0.00001 -0.00217 2.88346 D27 2.89772 -0.00155 -0.00188 0.00768 0.00574 2.90345 D28 -0.06597 -0.00051 -0.00484 0.02056 0.01570 -0.05026 D29 0.21644 0.00031 -0.00019 0.00978 0.00961 0.22605 D30 -2.90991 0.00090 -0.00076 0.01262 0.01182 -2.89809 D31 -3.12092 0.00005 0.00268 -0.01166 -0.00893 -3.12985 D32 0.03591 0.00064 0.00211 -0.00882 -0.00672 0.02919 D33 -2.81022 0.00095 0.00241 -0.01066 -0.00833 -2.81855 D34 0.07133 0.00021 0.00563 -0.02410 -0.01850 0.05283 D35 0.45204 0.00043 0.00152 -0.01493 -0.01344 0.43860 D36 -2.94960 -0.00030 0.00474 -0.02837 -0.02361 -2.97321 D37 -0.05090 0.00030 -0.00452 0.01952 0.01498 -0.03592 D38 3.10185 0.00001 -0.00201 0.00769 0.00576 3.10761 D39 2.98165 0.00032 -0.00339 0.02140 0.01801 2.99966 D40 -0.14878 0.00003 -0.00088 0.00956 0.00879 -0.13999 D41 0.22617 -0.00102 0.01073 -0.03074 -0.02004 0.20613 D42 -1.94369 -0.00001 0.00783 -0.01592 -0.00812 -1.95181 D43 2.26189 -0.00000 0.00835 -0.01922 -0.01090 2.25099 D44 -2.78292 -0.00140 0.00977 -0.03528 -0.02548 -2.80840 D45 1.33040 -0.00040 0.00687 -0.02046 -0.01356 1.31684 D46 -0.74721 -0.00039 0.00740 -0.02376 -0.01633 -0.76354 D47 0.74425 0.00003 0.00634 -0.02819 -0.02189 0.72235 D48 -1.30906 -0.00292 0.00046 -0.01738 -0.01693 -1.32599 D49 2.86569 -0.00149 0.00328 -0.02100 -0.01772 2.84797 D50 -2.37657 -0.00001 0.00352 -0.02219 -0.01872 -2.39529 D51 1.85331 -0.00296 -0.00236 -0.01138 -0.01376 1.83955 D52 -0.25512 -0.00153 0.00045 -0.01500 -0.01456 -0.26968 D53 0.14283 -0.00091 -0.00250 0.00553 0.00305 0.14588 D54 -3.08556 -0.00049 0.00140 -0.00594 -0.00457 -3.09013 D55 -3.01631 -0.00084 -0.00011 0.00052 0.00043 -3.01588 D56 0.03849 -0.00042 0.00378 -0.01096 -0.00719 0.03130 D57 -0.04103 0.00031 -0.00003 0.00326 0.00325 -0.03779 D58 3.09412 0.00071 0.00007 0.00416 0.00425 3.09838 D59 3.11919 0.00031 -0.00255 0.00863 0.00609 3.12528 D60 -0.02884 0.00071 -0.00245 0.00953 0.00710 -0.02174 D61 2.99189 0.00101 0.00119 -0.00471 -0.00345 2.98844 D62 -0.03377 -0.00002 -0.00364 0.00812 0.00449 -0.02928 D63 -0.13758 0.00044 0.00004 -0.00061 -0.00052 -0.13809 D64 3.11995 -0.00059 -0.00479 0.01222 0.00743 3.12738 D65 0.01666 0.00044 0.00223 -0.00250 -0.00027 0.01639 D66 -3.11475 -0.00014 0.00106 -0.00272 -0.00164 -3.11639 D67 -3.13599 0.00094 0.00327 -0.00625 -0.00297 -3.13896 D68 0.01578 0.00037 0.00210 -0.00646 -0.00435 0.01144 D69 -0.24446 0.00121 -0.03468 0.02808 -0.00658 -0.25104 D70 1.90050 0.00015 -0.03267 0.01685 -0.01586 1.88464 D71 -2.30599 0.00064 -0.03190 0.01638 -0.01548 -2.32147 D72 2.91054 0.00057 -0.03594 0.03253 -0.00341 2.90713 D73 -1.22768 -0.00049 -0.03392 0.02130 -0.01269 -1.24037 D74 0.84901 0.00001 -0.03316 0.02082 -0.01231 0.83670 D75 0.26420 -0.00267 -0.06879 -0.06928 -0.13806 0.12613 D76 2.29699 -0.00273 -0.06969 -0.06098 -0.13073 2.16627 D77 -1.86611 -0.00186 -0.07055 -0.06027 -0.13085 -1.99696 D78 -2.92725 -0.00311 -0.05994 -0.10220 -0.16208 -3.08933 D79 -0.89445 -0.00317 -0.06084 -0.09390 -0.15474 -1.04920 D80 1.22563 -0.00229 -0.06170 -0.09319 -0.15487 1.07076 D81 3.08427 -0.00086 0.00299 -0.02072 -0.01774 3.06653 D82 -0.06303 -0.00114 0.00574 -0.03027 -0.02456 -0.08759 D83 -0.01356 -0.00039 -0.00475 0.00819 0.00343 -0.01013 D84 3.12232 -0.00067 -0.00201 -0.00136 -0.00339 3.11893 D85 0.04290 0.00054 -0.00409 0.02105 0.01702 0.05992 D86 -3.10139 0.00172 -0.00253 0.02817 0.02562 -3.07578 D87 -3.13946 0.00031 0.00321 -0.00608 -0.00280 3.14093 D88 -0.00057 0.00149 0.00476 0.00103 0.00580 0.00523 D89 0.02224 -0.00082 0.00290 -0.01406 -0.01117 0.01108 D90 -3.11354 -0.00054 0.00010 -0.00435 -0.00426 -3.11779 D91 -3.10687 -0.00087 -0.00470 0.00781 0.00309 -3.10378 D92 0.04053 -0.00059 -0.00750 0.01752 0.01000 0.05053 D93 -0.02205 0.00173 0.00012 0.01433 0.01448 -0.00757 D94 3.13712 0.00015 -0.00073 0.00259 0.00199 3.13911 D95 3.10766 0.00177 0.00734 -0.00670 0.00057 3.10823 D96 -0.01635 0.00020 0.00649 -0.01844 -0.01192 -0.02827 D97 0.07150 -0.00321 -0.02362 -0.05682 -0.08044 -0.00894 D98 2.14732 -0.00169 -0.02234 -0.05892 -0.08128 2.06604 D99 -2.04607 -0.00248 -0.02539 -0.04827 -0.07366 -2.11973 D100 -3.05573 -0.00328 -0.03236 -0.03160 -0.06395 -3.11968 D101 -0.97991 -0.00176 -0.03108 -0.03370 -0.06480 -1.04471 D102 1.10988 -0.00255 -0.03413 -0.02305 -0.05717 1.05271 D103 1.12466 -0.00136 -0.00013 0.00233 0.00219 1.12686 D104 -1.95014 -0.00146 -0.00382 0.01033 0.00651 -1.94363 D105 -0.96517 -0.00103 0.00404 -0.01275 -0.00869 -0.97386 D106 2.24322 -0.00113 0.00036 -0.00474 -0.00438 2.23884 D107 -3.04160 0.00162 0.00664 -0.01616 -0.00953 -3.05112 D108 0.16678 0.00152 0.00295 -0.00816 -0.00521 0.16157 D109 0.00900 -0.00059 0.00150 -0.00666 -0.00509 0.00391 D110 3.13815 -0.00026 -0.00124 0.00629 0.00516 -3.13988 D111 -3.11547 0.00006 0.00086 -0.00334 -0.00246 -3.11793 D112 0.01368 0.00038 -0.00188 0.00961 0.00778 0.02147 D113 3.10505 0.00009 0.00338 -0.00180 0.00157 3.10663 D114 -1.08054 -0.00005 0.00286 0.00007 0.00291 -1.07763 D115 1.05235 -0.00047 0.00301 -0.00143 0.00157 1.05392 D116 -1.03702 -0.00003 0.00601 -0.01581 -0.00978 -1.04679 D117 1.06058 -0.00017 0.00549 -0.01394 -0.00844 1.05214 D118 -3.08972 -0.00059 0.00564 -0.01543 -0.00978 -3.09950 D119 1.04882 0.00026 0.00295 -0.00160 0.00135 1.05018 D120 -3.13677 0.00011 0.00243 0.00027 0.00269 -3.13408 D121 -1.00388 -0.00030 0.00258 -0.00123 0.00135 -1.00253 D122 -3.11102 -0.00007 -0.00456 0.00446 -0.00009 -3.11112 D123 -1.04301 0.00012 -0.00437 0.00361 -0.00076 -1.04377 D124 1.07408 -0.00011 -0.00436 0.00321 -0.00114 1.07294 D125 1.02086 0.00072 -0.00704 0.01909 0.01204 1.03290 D126 3.08887 0.00091 -0.00685 0.01824 0.01138 3.10025 D127 -1.07722 0.00068 -0.00684 0.01784 0.01099 -1.06623 D128 -1.03958 -0.00038 -0.00314 0.00048 -0.00265 -1.04223 D129 1.02843 -0.00020 -0.00295 -0.00037 -0.00331 1.02511 D130 -3.13766 -0.00043 -0.00294 -0.00076 -0.00370 -3.14136 D131 -3.08943 0.00046 -0.01303 0.00914 -0.00389 -3.09333 D132 -1.02159 0.00077 -0.01296 0.00942 -0.00354 -1.02513 D133 1.12601 0.00026 -0.01356 0.01100 -0.00255 1.12346 D134 -1.01032 0.00030 -0.01312 0.00801 -0.00513 -1.01545 D135 1.05752 0.00061 -0.01304 0.00829 -0.00477 1.05275 D136 -3.07806 0.00010 -0.01364 0.00987 -0.00379 -3.08185 D137 1.11184 0.00000 -0.01404 0.01287 -0.00115 1.11069 D138 -3.10351 0.00031 -0.01396 0.01315 -0.00079 -3.10431 D139 -0.95591 -0.00020 -0.01456 0.01473 0.00019 -0.95572 D140 0.00719 -0.00065 0.00010 -0.00408 -0.00399 0.00320 D141 3.13748 -0.00002 0.00144 -0.00410 -0.00266 3.13482 D142 3.14158 -0.00020 0.00022 -0.00313 -0.00291 3.13867 D143 -0.01132 0.00043 0.00155 -0.00316 -0.00158 -0.01290 D144 -3.08534 0.00015 -0.00768 0.00644 -0.00126 -3.08660 D145 -1.02530 0.00047 -0.00717 0.00495 -0.00224 -1.02754 D146 1.11621 0.00002 -0.00838 0.00880 0.00040 1.11661 D147 1.07662 0.00054 -0.00993 0.01913 0.00918 1.08581 D148 3.13666 0.00086 -0.00942 0.01763 0.00820 -3.13832 D149 -1.00501 0.00041 -0.01063 0.02148 0.01084 -0.99417 D150 -1.01324 -0.00035 -0.00618 -0.00039 -0.00654 -1.01978 D151 1.04680 -0.00002 -0.00568 -0.00188 -0.00752 1.03928 D152 -3.09487 -0.00047 -0.00688 0.00197 -0.00488 -3.09975 D153 3.10704 0.00014 0.00563 -0.00671 -0.00111 3.10593 D154 -1.07959 -0.00001 0.00584 -0.00807 -0.00226 -1.08185 D155 1.03663 -0.00019 0.00564 -0.00744 -0.00184 1.03479 D156 -1.02907 -0.00041 0.00484 -0.00694 -0.00207 -1.03114 D157 1.06749 -0.00056 0.00505 -0.00830 -0.00322 1.06427 D158 -3.09948 -0.00074 0.00485 -0.00767 -0.00280 -3.10228 D159 1.04054 0.00061 0.00078 0.01290 0.01369 1.05423 D160 3.13710 0.00046 0.00100 0.01154 0.01254 -3.13354 D161 -1.02987 0.00027 0.00079 0.01217 0.01297 -1.01691 D162 3.09900 -0.00023 0.00722 0.00287 0.01008 3.10908 D163 -1.11865 0.00027 0.00693 0.00560 0.01251 -1.10614 D164 1.02997 -0.00060 0.00753 0.00057 0.00810 1.03807 D165 0.99490 -0.00020 0.01006 -0.00719 0.00292 0.99782 D166 3.06043 0.00031 0.00977 -0.00446 0.00535 3.06578 D167 -1.07413 -0.00057 0.01037 -0.00949 0.00094 -1.07319 D168 -1.11423 -0.00002 0.01098 -0.01284 -0.00189 -1.11612 D169 0.95130 0.00048 0.01069 -0.01010 0.00054 0.95184 D170 3.09993 -0.00040 0.01130 -0.01514 -0.00387 3.09605 D171 0.01384 -0.00197 -0.00296 -0.00948 -0.01239 0.00145 D172 3.13541 -0.00015 -0.00197 0.00367 0.00177 3.13718 D173 -3.13084 -0.00061 -0.00117 -0.00136 -0.00249 -3.13333 D174 -0.00928 0.00120 -0.00019 0.01179 0.01168 0.00240 D175 3.13961 0.00045 -0.00335 0.00281 -0.00055 3.13907 D176 -1.06794 0.00016 -0.00323 0.00084 -0.00240 -1.07034 D177 1.07945 -0.00031 -0.00358 0.00174 -0.00185 1.07760 D178 1.08302 -0.00020 -0.00322 0.00016 -0.00306 1.07996 D179 -3.12453 -0.00050 -0.00310 -0.00181 -0.00491 -3.12944 D180 -0.97715 -0.00097 -0.00345 -0.00091 -0.00436 -0.98151 D181 -1.06080 0.00041 -0.00279 0.00015 -0.00263 -1.06343 D182 1.01483 0.00011 -0.00268 -0.00181 -0.00448 1.01035 D183 -3.12097 -0.00036 -0.00302 -0.00092 -0.00393 -3.12490 D184 -3.13181 0.00020 -0.00398 0.01001 0.00603 -3.12579 D185 -1.05030 0.00028 -0.00356 0.00824 0.00468 -1.04562 D186 1.07539 0.00021 -0.00464 0.01326 0.00862 1.08401 D187 -1.05780 0.00011 -0.00178 0.00155 -0.00023 -1.05803 D188 1.02371 0.00019 -0.00135 -0.00023 -0.00157 1.02214 D189 -3.13379 0.00012 -0.00243 0.00480 0.00237 -3.13142 D190 1.09175 -0.00015 -0.00088 -0.00291 -0.00379 1.08797 D191 -3.10992 -0.00007 -0.00045 -0.00469 -0.00513 -3.11505 D192 -0.98423 -0.00014 -0.00153 0.00034 -0.00119 -0.98542 D193 3.13552 -0.00029 0.00653 -0.01123 -0.00470 3.13081 D194 -1.07467 -0.00034 0.00679 -0.01346 -0.00668 -1.08135 D195 1.04377 -0.00056 0.00636 -0.01191 -0.00555 1.03822 D196 1.03954 0.00070 0.00397 0.00087 0.00484 1.04438 D197 3.11253 0.00065 0.00422 -0.00137 0.00286 3.11540 D198 -1.05221 0.00043 0.00380 0.00019 0.00399 -1.04822 D199 -1.09155 -0.00023 0.00319 0.00283 0.00602 -1.08553 D200 0.98145 -0.00028 0.00345 0.00060 0.00404 0.98549 D201 3.09989 -0.00050 0.00302 0.00215 0.00517 3.10506 D202 0.03921 0.00007 -0.00420 0.01148 0.00729 0.04649 D203 -3.09644 0.00010 -0.00465 0.01313 0.00848 -3.08796 D204 3.11910 0.00004 -0.00079 0.00404 0.00325 3.12235 D205 -0.01654 0.00007 -0.00124 0.00569 0.00445 -0.01210 D206 3.09181 0.00004 0.00508 -0.01418 -0.00910 3.08271 D207 -0.03939 -0.00017 0.00435 -0.01395 -0.00960 -0.04899 D208 0.01592 -0.00004 0.00139 -0.00601 -0.00462 0.01131 D209 -3.11527 -0.00024 0.00066 -0.00578 -0.00512 -3.12039 D210 -3.14054 -0.00001 0.00050 -0.00172 -0.00122 3.14143 D211 0.00482 -0.00002 0.00018 -0.00098 -0.00080 0.00402 D212 0.00704 0.00002 0.00004 -0.00006 -0.00002 0.00702 D213 -3.13079 0.00001 -0.00028 0.00068 0.00040 -3.13039 D214 -3.13788 -0.00003 0.00143 -0.00502 -0.00359 -3.14148 D215 0.00811 -0.00007 0.00079 -0.00363 -0.00284 0.00527 D216 0.00746 -0.00004 0.00111 -0.00427 -0.00317 0.00430 D217 -3.12973 -0.00008 0.00047 -0.00289 -0.00242 -3.13215 D218 3.12953 0.00013 -0.00008 0.00215 0.00206 3.13160 D219 -0.00865 0.00009 -0.00064 0.00330 0.00265 -0.00600 D220 -0.00765 0.00009 -0.00071 0.00353 0.00281 -0.00484 D221 3.13735 0.00005 -0.00128 0.00468 0.00340 3.14075 D222 -0.00374 -0.00002 -0.00049 0.00170 0.00120 -0.00254 D223 3.12761 0.00018 0.00022 0.00150 0.00172 3.12933 D224 3.14125 -0.00006 -0.00105 0.00284 0.00179 -3.14015 D225 -0.01058 0.00014 -0.00034 0.00265 0.00230 -0.00828 Item Value Threshold Converged? Maximum Force 0.004070 0.000450 NO RMS Force 0.001127 0.000300 NO Maximum Displacement 0.958997 0.001800 NO RMS Displacement 0.141821 0.001200 NO Predicted change in Energy=-1.709647D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS4 Framework group C1[X(C27H39BN6NiS4)] Deg. of freedom 228 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 -1.219083 -0.199682 0.037603 2 16 0 -1.719506 1.147297 -1.673465 3 16 0 -3.474024 2.052603 -1.090503 4 16 0 -2.859561 2.804165 0.704253 5 16 0 -2.202439 1.066776 1.620731 6 7 0 1.179609 -0.834147 1.224339 7 7 0 -0.302806 -1.508667 2.672553 8 7 0 0.963358 -1.346829 -1.243615 9 7 0 -0.797641 -2.144239 -2.243906 10 7 0 1.761774 0.942829 -0.518959 11 7 0 1.564510 3.115925 -0.388665 12 5 0 1.825818 -0.599161 -0.177171 13 6 0 -0.165946 -1.007688 1.410651 14 6 0 1.865022 -1.165523 2.391060 15 1 0 2.942896 -1.086236 2.455762 16 6 0 0.945277 -1.583023 3.296627 17 1 0 1.050789 -1.925759 4.316624 18 6 0 -1.528110 -2.063983 3.320924 19 6 0 -2.626459 -2.284616 2.277580 20 1 0 -3.495612 -2.727297 2.791620 21 1 0 -2.950500 -1.360711 1.777224 22 1 0 -2.274712 -2.999871 1.515807 23 6 0 -1.980129 -1.120945 4.443372 24 1 0 -2.866219 -1.548673 4.940907 25 1 0 -1.183682 -1.015059 5.200721 26 1 0 -2.237628 -0.125476 4.051996 27 6 0 -1.179540 -3.442719 3.918376 28 1 0 -2.101192 -3.865422 4.349837 29 1 0 -0.814300 -4.131800 3.138442 30 1 0 -0.436170 -3.390159 4.727824 31 6 0 -0.399854 -1.347071 -1.214126 32 6 0 1.413185 -2.110718 -2.315817 33 1 0 2.468725 -2.227794 -2.527481 34 6 0 0.316541 -2.612255 -2.941012 35 1 0 0.217694 -3.245344 -3.812265 36 6 0 -2.184161 -2.508621 -2.661083 37 6 0 -3.212557 -2.164157 -1.579019 38 1 0 -4.195691 -2.513440 -1.936420 39 1 0 -2.982377 -2.688287 -0.639393 40 1 0 -3.283185 -1.083753 -1.381576 41 6 0 -2.503055 -1.773919 -3.969428 42 1 0 -3.511425 -2.062575 -4.308954 43 1 0 -2.471750 -0.683194 -3.821743 44 1 0 -1.784693 -2.054141 -4.759689 45 6 0 -2.221057 -4.032121 -2.888717 46 1 0 -3.250614 -4.312325 -3.164323 47 1 0 -1.563200 -4.359488 -3.708565 48 1 0 -1.948398 -4.576783 -1.969013 49 6 0 1.378618 1.954354 0.260731 50 1 0 0.969773 1.842445 1.258356 51 6 0 2.198695 1.472000 -1.719717 52 1 0 2.559653 0.821044 -2.508475 53 6 0 2.077071 2.829499 -1.645689 54 1 0 2.305053 3.617077 -2.350992 55 6 0 1.311139 4.498189 0.129931 56 6 0 0.777067 4.400082 1.557829 57 1 0 0.599795 5.423542 1.921919 58 1 0 -0.175462 3.850114 1.604949 59 1 0 1.513070 3.924510 2.227730 60 6 0 2.646579 5.258932 0.132190 61 1 0 2.472391 6.271985 0.527772 62 1 0 3.386514 4.754278 0.774766 63 1 0 3.064221 5.362501 -0.881857 64 6 0 0.294727 5.181440 -0.794525 65 1 0 0.093387 6.195740 -0.414504 66 1 0 0.689016 5.277079 -1.819197 67 1 0 -0.650612 4.614856 -0.824809 68 6 0 3.368365 -1.119224 -0.192234 69 6 0 3.613705 -2.500629 -0.017737 70 1 0 2.756831 -3.179387 0.077202 71 6 0 4.908220 -3.022447 0.045392 72 1 0 5.062732 -4.095105 0.181129 73 6 0 6.010548 -2.160679 -0.061433 74 1 0 7.025795 -2.559921 -0.013264 75 6 0 5.799679 -0.788102 -0.223565 76 1 0 6.652051 -0.109004 -0.298160 77 6 0 4.492621 -0.277946 -0.286160 78 1 0 4.361966 0.802520 -0.401821 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0861003 0.0806302 0.0667629 Standard basis: def2TZVPP (5D, 7F) There are 2081 symmetry adapted cartesian basis functions of A symmetry. There are 1832 symmetry adapted basis functions of A symmetry. 1832 basis functions, 2803 primitive gaussians, 2081 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6826.1875895116 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 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= 78. 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= 232903 NPrTT= 650294 LenC2= 180045 LenP2D= 345254. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 110 by ecpmxn. NBasis= 1832 RedAO= T EigKep= 6.27D-06 NBF= 1832 NBsUse= 1832 1.00D-06 EigRej= -1.00D+00 NBFU= 1832 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.949867 0.005000 0.005109 -0.312571 Ang= 36.44 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 3.44D-15 for 3021. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 4802 2572. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3021. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 4169 3952. Error on total polarization charges = 0.02423 SCF Done: E(RMN15L) = -4506.14816487 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 232903 NPrTT= 650294 LenC2= 180045 LenP2D= 345254. 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 -0.003490414 -0.000920341 0.000895504 2 16 -0.000574978 0.000880759 -0.001430281 3 16 0.000487314 0.001177405 -0.000483454 4 16 -0.000675206 -0.000147501 -0.001086949 5 16 -0.000390458 -0.001645809 -0.005328140 6 7 0.002155902 0.000610012 0.001460692 7 7 0.000849581 0.000137892 -0.000173853 8 7 0.002166294 0.001755852 0.000453558 9 7 -0.001996130 -0.000287652 0.000619045 10 7 0.002480112 0.000476901 -0.000387810 11 7 -0.000882823 0.000144617 -0.000537938 12 5 0.000281716 0.001576922 -0.000641389 13 6 0.001786239 -0.000316050 -0.000673491 14 6 0.000566681 -0.002462065 -0.000903273 15 1 0.000307969 0.002105226 -0.000340568 16 6 -0.000520550 -0.002984708 -0.001441008 17 1 -0.000237687 0.002045493 0.000218175 18 6 0.000339156 -0.000134037 0.000122275 19 6 0.000247654 -0.002280193 0.002648531 20 1 0.000185603 0.000402202 -0.000190555 21 1 0.000970442 0.001688315 0.002214752 22 1 0.000133917 -0.000120819 -0.000260238 23 6 -0.002843868 0.000978502 0.000919516 24 1 0.000242323 0.000149525 -0.000286526 25 1 0.000303819 -0.000417415 -0.000222075 26 1 0.000693127 0.000766931 0.001266813 27 6 0.000017993 -0.000300839 0.002911122 28 1 0.000603741 -0.000116431 -0.000162338 29 1 -0.000627045 0.000266494 -0.000981761 30 1 -0.000482907 -0.000523935 -0.000573474 31 6 0.000454833 0.002762424 -0.000945703 32 6 -0.002690749 0.000216156 -0.000445000 33 1 0.001879953 0.000643511 -0.000589207 34 6 -0.002078974 0.000341801 -0.001482410 35 1 0.001765419 0.000297481 -0.000671070 36 6 0.001722602 0.001243794 0.000682958 37 6 -0.001744189 -0.001316232 0.000583803 38 1 0.000389488 0.000544379 -0.000024836 39 1 -0.000296693 0.000811884 -0.000122974 40 1 0.001356017 0.000048419 0.000438134 41 6 0.001316497 -0.003395644 -0.001012792 42 1 -0.000013876 0.000111151 -0.000210165 43 1 0.000720249 0.000273260 0.001137752 44 1 -0.000704065 0.000255987 0.000202195 45 6 0.000306888 -0.002781671 0.003137556 46 1 0.000034307 0.000515424 0.000202543 47 1 -0.001042512 -0.000119014 0.000091668 48 1 -0.000118903 -0.000021821 -0.001165127 49 6 0.001628649 0.000141916 -0.002029401 50 1 -0.000923419 -0.000080221 0.001221405 51 6 -0.002837124 -0.001416491 0.002629846 52 1 0.001706486 -0.000664523 -0.001206602 53 6 -0.002001944 0.000256105 0.001274756 54 1 0.001160546 -0.001034040 -0.001978477 55 6 0.001346179 0.001160057 0.000341002 56 6 -0.003760660 0.001026023 0.000084477 57 1 0.000318717 0.000007188 0.000316818 58 1 0.000621570 -0.000589920 0.000721315 59 1 -0.000157710 -0.000657479 -0.000090489 60 6 -0.000213881 0.000590077 -0.001860063 61 1 0.000213941 0.000035251 0.000334704 62 1 0.000110992 -0.000824971 0.000322540 63 1 0.000448666 -0.000424543 0.000779188 64 6 -0.000384013 -0.001576676 -0.000623023 65 1 0.000343710 0.000094102 0.000596453 66 1 -0.000015073 0.000224641 0.000306941 67 1 0.000102570 0.000500924 0.000442897 68 6 -0.000845429 -0.000277612 0.000254787 69 6 -0.000453126 -0.000452238 0.000064274 70 1 0.000023677 -0.000277102 0.000584818 71 6 -0.000656647 -0.000178491 -0.001118104 72 1 0.000642406 0.000247567 0.000762678 73 6 -0.000253143 -0.000352553 0.000191605 74 1 0.000610660 0.000807036 -0.000246503 75 6 0.000008984 -0.000506767 0.000788735 76 1 0.000038027 0.000405423 -0.000879646 77 6 0.000299911 0.000976734 0.000701583 78 1 -0.000477335 -0.000095961 -0.000120700 ------------------------------------------------------------------- Cartesian Forces: Max 0.005328140 RMS 0.001176047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008779761 RMS 0.001632806 Search for a local minimum. Step number 8 out of a maximum of 468 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.05D-04 DEPred=-1.71D-03 R= 1.20D-01 Trust test= 1.20D-01 RLast= 4.40D-01 DXMaxT set to 4.24D-01 ITU= 0 0 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00304 0.00318 0.00333 0.00360 Eigenvalues --- 0.00385 0.00402 0.00412 0.00449 0.00461 Eigenvalues --- 0.00468 0.00531 0.00592 0.01012 0.01173 Eigenvalues --- 0.01324 0.01360 0.01401 0.01464 0.01527 Eigenvalues --- 0.01654 0.01788 0.01981 0.02073 0.02174 Eigenvalues --- 0.02195 0.02217 0.02246 0.02276 0.02282 Eigenvalues --- 0.02284 0.02287 0.02321 0.02405 0.02478 Eigenvalues --- 0.02514 0.02522 0.02594 0.02600 0.02609 Eigenvalues --- 0.02625 0.02743 0.02995 0.03196 0.03546 Eigenvalues --- 0.03857 0.04380 0.04545 0.04690 0.04741 Eigenvalues --- 0.05078 0.05196 0.05248 0.05295 0.05348 Eigenvalues --- 0.05380 0.05407 0.05440 0.05519 0.05523 Eigenvalues --- 0.05562 0.05575 0.05577 0.05702 0.05741 Eigenvalues --- 0.05756 0.05777 0.05835 0.05841 0.05844 Eigenvalues --- 0.05901 0.05937 0.05987 0.06032 0.06050 Eigenvalues --- 0.06328 0.06928 0.08913 0.09708 0.10872 Eigenvalues --- 0.12755 0.13255 0.13938 0.14522 0.14875 Eigenvalues --- 0.14952 0.15147 0.15305 0.15367 0.15614 Eigenvalues --- 0.15863 0.15996 0.15998 0.15999 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 0.16009 Eigenvalues --- 0.16015 0.16144 0.16660 0.17074 0.18142 Eigenvalues --- 0.19296 0.20056 0.21702 0.21960 0.22002 Eigenvalues --- 0.22743 0.22832 0.22996 0.23253 0.23378 Eigenvalues --- 0.23463 0.23522 0.23863 0.24291 0.24691 Eigenvalues --- 0.24867 0.24923 0.25406 0.25964 0.26094 Eigenvalues --- 0.26718 0.27703 0.28809 0.29157 0.29210 Eigenvalues --- 0.29445 0.29640 0.29898 0.29953 0.30091 Eigenvalues --- 0.30130 0.30643 0.30794 0.31130 0.31914 Eigenvalues --- 0.32798 0.32936 0.39997 0.40386 0.40915 Eigenvalues --- 0.42106 0.43838 0.44295 0.44352 0.44797 Eigenvalues --- 0.46560 0.47057 0.47897 0.48262 0.48552 Eigenvalues --- 0.49246 0.49497 0.50237 0.51133 0.51216 Eigenvalues --- 0.51265 0.51273 0.51291 0.51306 0.51320 Eigenvalues --- 0.51321 0.51334 0.51341 0.51351 0.51362 Eigenvalues --- 0.51373 0.51384 0.51393 0.51399 0.51405 Eigenvalues --- 0.51412 0.51444 0.51449 0.51467 0.51471 Eigenvalues --- 0.51478 0.51491 0.51505 0.51547 0.51690 Eigenvalues --- 0.52884 0.53493 0.56076 0.56524 0.57239 Eigenvalues --- 0.57544 0.57607 0.57617 0.57632 0.57655 Eigenvalues --- 0.57671 0.57694 0.57705 0.57726 0.57740 Eigenvalues --- 0.57797 0.58111 0.65335 RFO step: Lambda=-2.62628257D-03 EMin= 2.28041498D-03 Quartic linear search produced a step of -0.47191. Iteration 1 RMS(Cart)= 0.09739435 RMS(Int)= 0.00302631 Iteration 2 RMS(Cart)= 0.00524223 RMS(Int)= 0.00003248 Iteration 3 RMS(Cart)= 0.00001260 RMS(Int)= 0.00003154 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22240 0.00081 -0.00103 -0.00031 -0.00134 4.22106 R2 4.25805 0.00098 0.00070 -0.00087 -0.00018 4.25788 R3 3.60895 0.00325 0.00473 -0.00901 -0.00424 3.60471 R4 3.56275 0.00122 0.00773 -0.00852 -0.00084 3.56192 R5 3.89016 -0.00131 -0.00132 -0.00085 -0.00216 3.88799 R6 3.85595 -0.00084 0.00076 -0.00220 -0.00145 3.85450 R7 3.91418 0.00026 -0.00422 0.00370 -0.00052 3.91366 R8 2.95005 -0.00180 0.00080 -0.00405 -0.00327 2.94678 R9 2.58785 0.00080 0.00011 0.00073 0.00080 2.58865 R10 2.63265 -0.00236 -0.00341 0.00401 0.00058 2.63323 R11 2.57870 0.00543 0.00400 -0.00353 0.00048 2.57918 R12 2.64069 0.00046 0.00017 -0.00013 0.00007 2.64076 R13 2.82205 0.00649 0.00674 -0.00407 0.00267 2.82472 R14 2.95194 -0.00178 0.00283 -0.00834 -0.00547 2.94647 R15 2.57670 -0.00028 -0.00092 0.00176 0.00084 2.57754 R16 2.62902 -0.00172 -0.00317 0.00423 0.00108 2.63010 R17 2.57319 0.00263 0.00463 -0.00606 -0.00144 2.57176 R18 2.63642 0.00199 0.00036 0.00146 0.00182 2.63824 R19 2.82149 0.00522 0.00681 -0.00686 -0.00004 2.82144 R20 2.98711 0.00062 0.00227 -0.00334 -0.00107 2.98605 R21 2.51973 0.00074 0.00071 0.00072 0.00143 2.52116 R22 2.61353 -0.00042 -0.00271 0.00486 0.00214 2.61567 R23 2.53922 -0.00073 0.00129 -0.00211 -0.00082 2.53840 R24 2.62180 0.00025 -0.00124 0.00193 0.00068 2.62248 R25 2.83068 0.00013 0.00250 -0.00467 -0.00217 2.82851 R26 3.07633 -0.00068 0.00189 -0.00915 -0.00726 3.06907 R27 2.04605 0.00191 0.00064 0.00267 0.00332 2.04936 R28 2.56355 -0.00058 -0.00115 0.00345 0.00232 2.56586 R29 2.04317 0.00171 0.00026 0.00338 0.00364 2.04682 R30 2.89296 0.00145 0.00023 0.00260 0.00283 2.89579 R31 2.89907 0.00183 0.00247 -0.00180 0.00067 2.89974 R32 2.91494 0.00028 0.00156 -0.00238 -0.00082 2.91411 R33 2.08353 -0.00033 -0.00070 0.00019 -0.00051 2.08302 R34 2.07781 -0.00293 -0.00065 -0.00137 -0.00202 2.07578 R35 2.08351 0.00014 -0.00064 0.00093 0.00029 2.08381 R36 2.08354 -0.00039 -0.00062 0.00012 -0.00050 2.08304 R37 2.08652 -0.00043 -0.00020 -0.00083 -0.00103 2.08548 R38 2.07908 -0.00163 -0.00101 -0.00011 -0.00112 2.07795 R39 2.08237 -0.00033 -0.00077 0.00048 -0.00029 2.08208 R40 2.08430 -0.00066 -0.00027 -0.00084 -0.00111 2.08319 R41 2.07919 -0.00037 -0.00112 0.00127 0.00015 2.07934 R42 2.04638 0.00184 0.00041 0.00298 0.00339 2.04977 R43 2.56686 0.00075 -0.00120 0.00475 0.00355 2.57041 R44 2.04375 0.00124 -0.00022 0.00398 0.00376 2.04751 R45 2.89512 0.00067 0.00060 0.00078 0.00138 2.89650 R46 2.89890 0.00226 0.00275 -0.00060 0.00215 2.90104 R47 2.91179 0.00093 0.00156 -0.00213 -0.00057 2.91122 R48 2.08409 -0.00046 -0.00085 0.00036 -0.00049 2.08360 R49 2.07921 0.00060 -0.00006 0.00065 0.00059 2.07980 R50 2.07977 -0.00133 -0.00028 -0.00119 -0.00147 2.07830 R51 2.08334 -0.00020 -0.00044 -0.00005 -0.00048 2.08286 R52 2.08082 -0.00132 -0.00146 0.00085 -0.00061 2.08021 R53 2.08648 -0.00071 -0.00006 -0.00138 -0.00144 2.08504 R54 2.08253 -0.00031 -0.00097 0.00084 -0.00013 2.08240 R55 2.08050 -0.00100 -0.00148 0.00148 0.00001 2.08050 R56 2.08458 -0.00070 -0.00018 -0.00105 -0.00122 2.08336 R57 2.04836 0.00140 0.00003 0.00345 0.00348 2.05184 R58 2.04944 0.00181 0.00051 0.00280 0.00330 2.05274 R59 2.57937 0.00150 -0.00074 0.00318 0.00242 2.58180 R60 2.04379 0.00226 0.00055 0.00326 0.00381 2.04761 R61 2.88686 0.00264 0.00286 -0.00115 0.00171 2.88858 R62 2.90437 0.00002 0.00111 -0.00171 -0.00060 2.90377 R63 2.89969 0.00052 0.00272 -0.00449 -0.00177 2.89792 R64 2.07995 -0.00043 -0.00087 0.00065 -0.00022 2.07973 R65 2.08041 0.00087 -0.00053 0.00174 0.00121 2.08162 R66 2.08439 -0.00068 -0.00009 -0.00114 -0.00123 2.08316 R67 2.08136 -0.00035 -0.00074 0.00047 -0.00028 2.08109 R68 2.08306 -0.00067 -0.00025 -0.00080 -0.00106 2.08200 R69 2.08165 -0.00005 -0.00006 -0.00050 -0.00056 2.08109 R70 2.08193 -0.00058 -0.00055 -0.00004 -0.00058 2.08134 R71 2.08261 -0.00028 -0.00034 0.00007 -0.00028 2.08234 R72 2.08350 0.00006 -0.00040 -0.00073 -0.00113 2.08237 R73 2.67176 -0.00005 -0.00206 0.00499 0.00294 2.67469 R74 2.65943 0.00004 -0.00205 0.00534 0.00329 2.66272 R75 2.07350 0.00065 -0.00024 0.00208 0.00184 2.07534 R76 2.64024 0.00048 -0.00135 0.00451 0.00316 2.64341 R77 2.06395 0.00103 0.00057 0.00123 0.00180 2.06575 R78 2.65181 0.00014 -0.00237 0.00630 0.00393 2.65573 R79 2.06356 0.00104 0.00024 0.00186 0.00210 2.06566 R80 2.64205 0.00010 -0.00189 0.00549 0.00360 2.64565 R81 2.06428 0.00097 0.00025 0.00173 0.00198 2.06626 R82 2.65409 0.00017 -0.00167 0.00417 0.00250 2.65659 R83 2.06824 0.00041 0.00013 0.00158 0.00171 2.06995 A1 1.67244 -0.00390 -0.00682 0.00280 -0.00406 1.66838 A2 2.76284 -0.00218 0.00345 -0.01356 -0.01008 2.75276 A3 1.52655 -0.00128 0.00452 -0.00232 0.00219 1.52874 A4 1.54412 0.00289 -0.00028 0.00413 0.00374 1.54786 A5 1.55103 0.00082 -0.00222 -0.00581 -0.00811 1.54292 A6 1.81227 0.00251 0.00961 -0.01104 -0.00141 1.81086 A7 1.72582 -0.00096 -0.00409 0.00934 0.00519 1.73102 A8 1.74748 -0.00149 -0.00190 0.00085 -0.00106 1.74642 A9 1.87447 0.00289 0.00369 0.00464 0.00835 1.88282 A10 2.15070 0.00148 0.00023 0.00000 0.00019 2.15089 A11 2.19445 -0.00239 -0.00011 0.00264 0.00258 2.19703 A12 1.91700 0.00117 0.00154 -0.00247 -0.00091 1.91609 A13 1.92085 -0.00295 -0.00346 0.00104 -0.00247 1.91838 A14 2.23993 0.00878 0.00643 -0.00246 0.00386 2.24379 A15 2.11665 -0.00589 -0.00318 -0.00086 -0.00413 2.11252 A16 2.13804 -0.00200 0.00051 -0.01025 -0.00976 2.12828 A17 2.22741 0.00144 -0.00124 0.01107 0.00975 2.23716 A18 1.91753 0.00059 0.00076 -0.00050 0.00021 1.91774 A19 1.91874 -0.00296 -0.00374 0.00204 -0.00175 1.91699 A20 2.24652 0.00134 0.00230 -0.00370 -0.00145 2.24508 A21 2.11782 0.00162 0.00146 0.00187 0.00329 2.12111 A22 2.24623 -0.00437 0.00131 -0.00385 -0.00256 2.24368 A23 2.15098 0.00556 0.00045 0.00485 0.00529 2.15627 A24 1.88410 -0.00107 -0.00128 -0.00060 -0.00188 1.88222 A25 1.88654 -0.00106 -0.00234 0.00299 0.00066 1.88720 A26 2.22306 0.00078 0.00539 -0.00667 -0.00126 2.22180 A27 2.17326 0.00030 -0.00293 0.00362 0.00070 2.17395 A28 1.88843 0.00150 -0.00463 -0.00040 -0.00508 1.88334 A29 1.90095 -0.00214 0.00420 -0.00564 -0.00156 1.89939 A30 1.93099 -0.00164 0.00069 -0.00185 -0.00111 1.92988 A31 1.87226 -0.00292 -0.00035 -0.01335 -0.01371 1.85855 A32 1.94329 -0.00024 0.00037 0.00700 0.00737 1.95066 A33 1.92626 0.00529 -0.00031 0.01342 0.01314 1.93941 A34 1.97186 -0.00607 -0.00366 -0.00634 -0.00999 1.96188 A35 2.44165 0.00641 0.00518 0.00153 0.00669 2.44834 A36 1.84511 -0.00047 -0.00049 0.00241 0.00195 1.84706 A37 2.12048 0.00107 0.00283 0.00331 0.00615 2.12663 A38 1.87411 -0.00010 -0.00081 -0.00036 -0.00120 1.87291 A39 2.28843 -0.00098 -0.00200 -0.00305 -0.00504 2.28339 A40 1.86612 0.00222 0.00263 -0.00085 0.00181 1.86794 A41 2.12392 0.00008 0.00383 -0.00117 0.00265 2.12657 A42 2.29314 -0.00230 -0.00649 0.00201 -0.00450 2.28865 A43 1.92449 0.00196 0.00234 0.00336 0.00570 1.93019 A44 1.90798 0.00014 0.00158 0.00277 0.00434 1.91232 A45 1.89138 -0.00088 0.00147 -0.00890 -0.00743 1.88395 A46 1.95610 0.00061 0.00234 -0.00280 -0.00044 1.95566 A47 1.87264 -0.00176 -0.00539 0.00532 -0.00006 1.87258 A48 1.90989 -0.00016 -0.00256 -0.00004 -0.00260 1.90729 A49 1.88147 -0.00051 -0.00262 0.00578 0.00316 1.88463 A50 1.98284 0.00035 0.00293 -0.01209 -0.00916 1.97368 A51 1.91292 0.00010 -0.00020 0.00213 0.00192 1.91484 A52 1.89359 0.00005 -0.00051 0.00257 0.00206 1.89565 A53 1.88931 0.00016 0.00134 -0.00010 0.00123 1.89054 A54 1.90151 -0.00015 -0.00097 0.00217 0.00119 1.90270 A55 1.90550 -0.00007 -0.00126 0.00255 0.00129 1.90679 A56 1.92652 -0.00034 0.00082 -0.00425 -0.00343 1.92309 A57 1.94430 0.00012 0.00132 -0.00517 -0.00385 1.94045 A58 1.88324 0.00022 0.00049 0.00211 0.00259 1.88583 A59 1.90016 0.00000 -0.00040 0.00218 0.00178 1.90194 A60 1.90293 0.00007 -0.00100 0.00289 0.00188 1.90480 A61 1.88128 0.00073 -0.00082 0.00620 0.00540 1.88668 A62 1.93838 -0.00081 -0.00095 -0.00304 -0.00403 1.93436 A63 1.97678 -0.00115 0.00316 -0.01495 -0.01181 1.96497 A64 1.89039 0.00026 0.00072 0.00216 0.00289 1.89328 A65 1.87063 0.00040 -0.00058 0.00627 0.00572 1.87635 A66 1.90322 0.00067 -0.00158 0.00437 0.00273 1.90595 A67 2.03608 -0.00218 -0.00549 0.00587 0.00035 2.03643 A68 2.39125 0.00083 0.00531 -0.00739 -0.00205 2.38920 A69 1.85023 0.00119 0.00055 0.00126 0.00183 1.85206 A70 2.12371 0.00106 0.00245 0.00406 0.00649 2.13020 A71 1.87174 -0.00021 0.00013 -0.00240 -0.00225 1.86949 A72 2.28772 -0.00085 -0.00259 -0.00168 -0.00428 2.28344 A73 1.86599 0.00136 0.00218 -0.00074 0.00143 1.86742 A74 2.12458 0.00080 0.00502 -0.00275 0.00227 2.12686 A75 2.29257 -0.00216 -0.00721 0.00355 -0.00367 2.28891 A76 1.95104 -0.00119 -0.00339 -0.00135 -0.00475 1.94629 A77 1.89069 0.00088 0.00403 -0.00124 0.00275 1.89344 A78 1.88054 0.00133 0.00620 -0.00534 0.00085 1.88139 A79 1.93388 0.00067 0.00305 -0.00708 -0.00401 1.92987 A80 1.88660 -0.00068 -0.00498 0.00751 0.00253 1.88913 A81 1.92044 -0.00102 -0.00497 0.00777 0.00281 1.92325 A82 1.87371 -0.00018 -0.00095 0.00404 0.00309 1.87680 A83 1.93439 0.00006 -0.00037 -0.00071 -0.00110 1.93329 A84 1.97198 -0.00074 0.00062 -0.00880 -0.00818 1.96380 A85 1.88849 0.00022 0.00103 0.00139 0.00242 1.89091 A86 1.88792 0.00050 0.00084 0.00242 0.00327 1.89119 A87 1.90483 0.00018 -0.00108 0.00214 0.00103 1.90586 A88 1.90435 0.00033 -0.00061 0.00240 0.00179 1.90614 A89 1.93276 -0.00058 0.00161 -0.00737 -0.00577 1.92699 A90 1.93225 -0.00019 -0.00117 0.00030 -0.00088 1.93137 A91 1.90357 0.00008 -0.00005 0.00111 0.00106 1.90463 A92 1.88411 0.00011 0.00060 0.00223 0.00283 1.88694 A93 1.90593 0.00026 -0.00039 0.00160 0.00121 1.90714 A94 1.88674 0.00076 -0.00303 0.01062 0.00761 1.89435 A95 1.97111 -0.00040 0.00500 -0.01644 -0.01147 1.95964 A96 1.93810 -0.00106 0.00064 -0.00711 -0.00650 1.93160 A97 1.87172 0.00005 -0.00172 0.00806 0.00636 1.87808 A98 1.89008 0.00026 0.00046 0.00229 0.00277 1.89285 A99 1.90323 0.00046 -0.00160 0.00386 0.00219 1.90542 A100 1.91074 0.00171 0.00133 0.00016 0.00146 1.91220 A101 2.17517 -0.00100 -0.00188 0.00277 0.00084 2.17601 A102 2.19720 -0.00074 0.00057 -0.00317 -0.00265 2.19455 A103 2.10242 0.00120 0.00207 0.00496 0.00704 2.10946 A104 1.88104 0.00013 0.00094 -0.00014 0.00079 1.88183 A105 2.29970 -0.00133 -0.00301 -0.00488 -0.00787 2.29183 A106 1.86229 0.00029 0.00123 -0.00228 -0.00111 1.86118 A107 2.11577 0.00098 0.00265 0.00375 0.00636 2.12213 A108 2.30512 -0.00127 -0.00395 -0.00134 -0.00533 2.29979 A109 1.90019 0.00126 0.00387 -0.00272 0.00112 1.90131 A110 1.88630 -0.00063 -0.00278 0.00401 0.00122 1.88752 A111 1.89057 -0.00076 -0.00210 -0.00147 -0.00355 1.88702 A112 1.91154 0.00063 -0.00015 0.00668 0.00653 1.91807 A113 1.93922 -0.00119 0.00179 -0.00649 -0.00471 1.93451 A114 1.93483 0.00072 -0.00071 0.00011 -0.00058 1.93424 A115 1.88155 0.00036 -0.00131 0.00591 0.00461 1.88616 A116 1.95473 -0.00094 0.00175 -0.01036 -0.00863 1.94610 A117 1.94130 0.00020 0.00098 -0.00350 -0.00254 1.93876 A118 1.88705 0.00032 0.00055 0.00166 0.00223 1.88928 A119 1.88334 -0.00008 -0.00031 0.00382 0.00351 1.88685 A120 1.91341 0.00017 -0.00173 0.00318 0.00142 1.91483 A121 1.89482 0.00025 0.00016 0.00137 0.00154 1.89635 A122 1.93639 -0.00059 -0.00028 -0.00345 -0.00375 1.93265 A123 1.95478 -0.00121 0.00000 -0.00688 -0.00689 1.94789 A124 1.89429 0.00034 0.00057 0.00213 0.00270 1.89699 A125 1.87980 0.00067 0.00090 0.00324 0.00415 1.88394 A126 1.90199 0.00061 -0.00129 0.00403 0.00272 1.90471 A127 1.89989 0.00005 -0.00000 0.00044 0.00044 1.90033 A128 1.94101 -0.00003 0.00101 -0.00559 -0.00458 1.93642 A129 1.93443 -0.00101 -0.00013 -0.00443 -0.00456 1.92987 A130 1.88200 0.00030 0.00027 0.00364 0.00391 1.88590 A131 1.90276 0.00030 -0.00026 0.00231 0.00205 1.90481 A132 1.90267 0.00044 -0.00089 0.00396 0.00306 1.90573 A133 2.06624 -0.00114 0.00177 -0.00394 -0.00217 2.06407 A134 2.17319 0.00123 -0.00039 -0.00016 -0.00055 2.17264 A135 2.04170 -0.00010 -0.00126 0.00357 0.00230 2.04400 A136 2.07097 0.00010 -0.00047 0.00255 0.00208 2.07305 A137 2.13090 -0.00016 0.00118 -0.00459 -0.00341 2.12750 A138 2.08129 0.00006 -0.00071 0.00204 0.00133 2.08262 A139 2.09844 -0.00023 0.00077 -0.00334 -0.00258 2.09586 A140 2.08866 0.00031 -0.00041 0.00269 0.00228 2.09094 A141 2.09608 -0.00008 -0.00035 0.00066 0.00030 2.09638 A142 2.09723 0.00022 -0.00034 0.00170 0.00136 2.09859 A143 2.08661 -0.00032 -0.00033 -0.00003 -0.00036 2.08625 A144 2.09933 0.00009 0.00067 -0.00168 -0.00100 2.09833 A145 2.09503 -0.00003 -0.00054 0.00147 0.00092 2.09595 A146 2.09686 0.00003 0.00030 -0.00125 -0.00095 2.09591 A147 2.09129 0.00000 0.00024 -0.00022 0.00002 2.09132 A148 2.12156 0.00024 0.00050 -0.00038 0.00012 2.12168 A149 2.09651 -0.00029 -0.00127 0.00035 -0.00092 2.09559 A150 2.06507 0.00006 0.00078 0.00004 0.00081 2.06588 A151 3.19899 -0.00518 -0.00230 0.00049 -0.00187 3.19712 A152 3.16089 -0.00330 -0.01270 -0.00470 -0.01742 3.14347 D1 -0.51146 -0.00114 0.01048 -0.02437 -0.01386 -0.52532 D2 -2.26707 0.00216 0.02711 -0.03523 -0.00816 -2.27523 D3 2.61083 0.00216 0.02318 -0.01967 0.00356 2.61439 D4 -0.08509 0.00017 -0.01462 0.03525 0.02067 -0.06442 D5 2.68438 -0.00218 -0.01232 0.02278 0.01040 2.69477 D6 -0.31893 0.00306 -0.00091 0.02544 0.02451 -0.29442 D7 2.53980 0.00157 0.00451 0.01186 0.01637 2.55618 D8 -2.09869 0.00749 0.01708 0.01400 0.03103 -2.06766 D9 0.76004 0.00600 0.02251 0.00042 0.02290 0.78293 D10 1.08173 0.00264 0.00431 0.01038 0.01467 1.09639 D11 -2.34273 0.00115 0.00974 -0.00319 0.00653 -2.33620 D12 1.82797 -0.00648 -0.00286 -0.01921 -0.02204 1.80593 D13 -1.18033 -0.00466 -0.00726 -0.01649 -0.02376 -1.20409 D14 -0.94023 -0.00434 -0.00599 -0.00683 -0.01286 -0.95309 D15 2.33466 -0.00252 -0.01039 -0.00412 -0.01458 2.32008 D16 0.95274 0.00209 -0.00520 0.01093 0.00575 0.95849 D17 -0.98082 0.00070 0.00013 0.01159 0.01168 -0.96914 D18 0.65296 0.00030 0.01271 -0.03423 -0.02159 0.63137 D19 -0.54049 -0.00179 -0.01243 -0.00012 -0.01261 -0.55310 D20 1.48931 -0.00558 -0.01314 -0.01918 -0.03235 1.45697 D21 -2.67366 -0.00145 -0.01031 -0.00737 -0.01773 -2.69139 D22 2.35961 -0.00012 -0.00245 0.00051 -0.00200 2.35761 D23 -1.89377 -0.00391 -0.00315 -0.01855 -0.02174 -1.91551 D24 0.22644 0.00023 -0.00033 -0.00674 -0.00712 0.21932 D25 -0.44601 -0.00069 0.00573 -0.01236 -0.00660 -0.45261 D26 2.88346 -0.00119 0.00102 -0.00370 -0.00273 2.88073 D27 2.90345 -0.00167 -0.00271 -0.01349 -0.01613 2.88732 D28 -0.05026 -0.00217 -0.00741 -0.00482 -0.01226 -0.06252 D29 0.22605 -0.00067 -0.00453 -0.00149 -0.00603 0.22002 D30 -2.89809 -0.00017 -0.00558 0.00409 -0.00145 -2.89955 D31 -3.12985 0.00093 0.00421 -0.00074 0.00344 -3.12641 D32 0.02919 0.00144 0.00317 0.00484 0.00802 0.03721 D33 -2.81855 0.00412 0.00393 0.01696 0.02098 -2.79758 D34 0.05283 0.00202 0.00873 0.00310 0.01187 0.06470 D35 0.43860 0.00528 0.00634 0.03966 0.04609 0.48469 D36 -2.97321 0.00319 0.01114 0.02579 0.03699 -2.93622 D37 -0.03592 -0.00125 -0.00707 -0.00006 -0.00713 -0.04305 D38 3.10761 -0.00064 -0.00272 0.00206 -0.00071 3.10690 D39 2.99966 -0.00120 -0.00850 -0.02102 -0.02942 2.97024 D40 -0.13999 -0.00059 -0.00415 -0.01889 -0.02300 -0.16300 D41 0.20613 0.00149 0.00946 -0.04077 -0.03127 0.17486 D42 -1.95181 -0.00068 0.00383 -0.04136 -0.03753 -1.98934 D43 2.25099 -0.00005 0.00514 -0.03768 -0.03252 2.21847 D44 -2.80840 0.00245 0.01202 -0.01590 -0.00387 -2.81227 D45 1.31684 0.00028 0.00640 -0.01650 -0.01013 1.30671 D46 -0.76354 0.00092 0.00771 -0.01282 -0.00512 -0.76866 D47 0.72235 0.00214 0.01033 0.00765 0.01794 0.74029 D48 -1.32599 0.00542 0.00799 0.02157 0.02948 -1.29651 D49 2.84797 0.00094 0.00836 0.00948 0.01780 2.86577 D50 -2.39529 0.00058 0.00884 -0.01096 -0.00215 -2.39744 D51 1.83955 0.00386 0.00649 0.00296 0.00938 1.84894 D52 -0.26968 -0.00062 0.00687 -0.00913 -0.00229 -0.27197 D53 0.14588 0.00088 -0.00144 -0.00404 -0.00542 0.14046 D54 -3.09013 -0.00035 0.00216 -0.00675 -0.00447 -3.09459 D55 -3.01588 0.00221 -0.00020 0.01180 0.01152 -3.00436 D56 0.03130 0.00098 0.00339 0.00910 0.01248 0.04377 D57 -0.03779 0.00083 -0.00153 0.01576 0.01433 -0.02346 D58 3.09838 0.00045 -0.00201 0.01171 0.00983 3.10821 D59 3.12528 -0.00053 -0.00287 -0.00079 -0.00366 3.12162 D60 -0.02174 -0.00092 -0.00335 -0.00484 -0.00816 -0.02990 D61 2.98844 -0.00248 0.00163 -0.01215 -0.01050 2.97794 D62 -0.02928 -0.00061 -0.00212 -0.00995 -0.01204 -0.04132 D63 -0.13809 -0.00290 0.00024 -0.02778 -0.02750 -0.16559 D64 3.12738 -0.00103 -0.00351 -0.02558 -0.02905 3.09833 D65 0.01639 0.00006 0.00013 0.00709 0.00719 0.02359 D66 -3.11639 0.00014 0.00077 0.00038 0.00113 -3.11527 D67 -3.13896 0.00044 0.00140 0.02131 0.02273 -3.11623 D68 0.01144 0.00052 0.00205 0.01460 0.01667 0.02810 D69 -0.25104 0.00056 0.00311 0.13528 0.13840 -0.11264 D70 1.88464 0.00123 0.00748 0.12467 0.13220 2.01684 D71 -2.32147 0.00125 0.00730 0.13024 0.13754 -2.18393 D72 2.90713 0.00013 0.00161 0.11809 0.11968 3.02681 D73 -1.24037 0.00080 0.00599 0.10747 0.11347 -1.12690 D74 0.83670 0.00082 0.00581 0.11305 0.11881 0.95552 D75 0.12613 -0.00036 0.06515 0.01670 0.08186 0.20800 D76 2.16627 -0.00129 0.06169 0.00605 0.06779 2.23406 D77 -1.99696 -0.00029 0.06175 0.01418 0.07589 -1.92107 D78 -3.08933 0.00197 0.07649 0.02459 0.10107 -2.98826 D79 -1.04920 0.00105 0.07303 0.01393 0.08700 -0.96220 D80 1.07076 0.00205 0.07308 0.02206 0.09509 1.16586 D81 3.06653 0.00323 0.00837 0.00807 0.01639 3.08292 D82 -0.08759 0.00129 0.01159 -0.01245 -0.00092 -0.08852 D83 -0.01013 0.00091 -0.00162 0.00093 -0.00068 -0.01081 D84 3.11893 -0.00102 0.00160 -0.01960 -0.01800 3.10094 D85 0.05992 -0.00151 -0.00803 -0.00125 -0.00940 0.05052 D86 -3.07578 -0.00226 -0.01209 0.00766 -0.00447 -3.08025 D87 3.14093 0.00022 0.00132 0.00503 0.00628 -3.13598 D88 0.00523 -0.00054 -0.00274 0.01394 0.01120 0.01644 D89 0.01108 -0.00094 0.00527 -0.01521 -0.00995 0.00112 D90 -3.11779 0.00102 0.00201 0.00559 0.00756 -3.11023 D91 -3.10378 -0.00171 -0.00146 -0.01275 -0.01421 -3.11799 D92 0.05053 0.00026 -0.00472 0.00804 0.00331 0.05384 D93 -0.00757 0.00060 -0.00683 0.02349 0.01666 0.00908 D94 3.13911 -0.00008 -0.00094 -0.00058 -0.00168 3.13743 D95 3.10823 0.00135 -0.00027 0.02093 0.02073 3.12896 D96 -0.02827 0.00067 0.00562 -0.00315 0.00239 -0.02588 D97 -0.00894 0.00008 0.03796 -0.06134 -0.02338 -0.03232 D98 2.06604 0.00117 0.03836 -0.05258 -0.01422 2.05182 D99 -2.11973 0.00124 0.03476 -0.05099 -0.01624 -2.13597 D100 -3.11968 -0.00079 0.03018 -0.05846 -0.02828 3.13522 D101 -1.04471 0.00030 0.03058 -0.04970 -0.01912 -1.06383 D102 1.05271 0.00037 0.02698 -0.04811 -0.02114 1.03157 D103 1.12686 0.00060 -0.00103 0.00106 0.00003 1.12689 D104 -1.94363 0.00075 -0.00307 0.00998 0.00691 -1.93673 D105 -0.97386 -0.00003 0.00410 -0.00184 0.00230 -0.97156 D106 2.23884 0.00012 0.00207 0.00707 0.00917 2.24801 D107 -3.05112 0.00033 0.00450 0.00160 0.00606 -3.04507 D108 0.16157 0.00047 0.00246 0.01051 0.01293 0.17450 D109 0.00391 -0.00004 0.00240 -0.00291 -0.00054 0.00337 D110 -3.13988 -0.00074 -0.00243 -0.00532 -0.00777 3.13554 D111 -3.11793 0.00050 0.00116 0.00331 0.00444 -3.11349 D112 0.02147 -0.00020 -0.00367 0.00089 -0.00279 0.01868 D113 3.10663 -0.00115 -0.00074 -0.02178 -0.02251 3.08412 D114 -1.07763 -0.00122 -0.00137 -0.02210 -0.02347 -1.10110 D115 1.05392 -0.00110 -0.00074 -0.02612 -0.02686 1.02706 D116 -1.04679 0.00084 0.00461 -0.01778 -0.01317 -1.05996 D117 1.05214 0.00077 0.00398 -0.01811 -0.01413 1.03800 D118 -3.09950 0.00089 0.00461 -0.02213 -0.01752 -3.11702 D119 1.05018 -0.00014 -0.00064 -0.01604 -0.01668 1.03350 D120 -3.13408 -0.00021 -0.00127 -0.01637 -0.01764 3.13147 D121 -1.00253 -0.00009 -0.00064 -0.02039 -0.02103 -1.02355 D122 -3.11112 0.00147 0.00004 0.02581 0.02586 -3.08526 D123 -1.04377 0.00150 0.00036 0.02741 0.02776 -1.01601 D124 1.07294 0.00144 0.00054 0.02468 0.02523 1.09816 D125 1.03290 -0.00153 -0.00568 0.02148 0.01580 1.04871 D126 3.10025 -0.00150 -0.00537 0.02307 0.01771 3.11796 D127 -1.06623 -0.00156 -0.00519 0.02035 0.01517 -1.05106 D128 -1.04223 0.00040 0.00125 0.01662 0.01786 -1.02437 D129 1.02511 0.00042 0.00156 0.01822 0.01977 1.04489 D130 -3.14136 0.00036 0.00175 0.01549 0.01724 -3.12413 D131 -3.09333 -0.00013 0.00184 0.05871 0.06055 -3.03277 D132 -1.02513 0.00016 0.00167 0.06340 0.06505 -0.96008 D133 1.12346 -0.00042 0.00121 0.05575 0.05698 1.18044 D134 -1.01545 0.00074 0.00242 0.06082 0.06325 -0.95220 D135 1.05275 0.00103 0.00225 0.06550 0.06775 1.12049 D136 -3.08185 0.00045 0.00179 0.05785 0.05968 -3.02217 D137 1.11069 0.00031 0.00054 0.06064 0.06115 1.17184 D138 -3.10431 0.00060 0.00037 0.06532 0.06565 -3.03865 D139 -0.95572 0.00002 -0.00009 0.05767 0.05758 -0.89813 D140 0.00320 0.00049 0.00188 -0.00130 0.00059 0.00379 D141 3.13482 0.00042 0.00125 0.00626 0.00748 -3.14089 D142 3.13867 0.00006 0.00137 -0.00584 -0.00440 3.13427 D143 -0.01290 -0.00001 0.00075 0.00172 0.00249 -0.01041 D144 -3.08660 0.00029 0.00059 0.03332 0.03393 -3.05267 D145 -1.02754 0.00048 0.00106 0.03702 0.03809 -0.98945 D146 1.11661 0.00022 -0.00019 0.03289 0.03272 1.14934 D147 1.08581 -0.00049 -0.00433 0.04074 0.03640 1.12221 D148 -3.13832 -0.00029 -0.00387 0.04444 0.04056 -3.09776 D149 -0.99417 -0.00055 -0.00512 0.04031 0.03519 -0.95898 D150 -1.01978 0.00079 0.00309 0.03071 0.03377 -0.98601 D151 1.03928 0.00098 0.00355 0.03441 0.03793 1.07721 D152 -3.09975 0.00072 0.00230 0.03028 0.03257 -3.06719 D153 3.10593 0.00069 0.00053 -0.01030 -0.00975 3.09617 D154 -1.08185 0.00065 0.00107 -0.01197 -0.01089 -1.09274 D155 1.03479 0.00046 0.00087 -0.01471 -0.01381 1.02098 D156 -1.03114 0.00022 0.00098 -0.01736 -0.01640 -1.04754 D157 1.06427 0.00017 0.00152 -0.01903 -0.01753 1.04674 D158 -3.10228 -0.00001 0.00132 -0.02177 -0.02046 -3.12274 D159 1.05423 -0.00085 -0.00646 -0.00752 -0.01399 1.04024 D160 -3.13354 -0.00090 -0.00592 -0.00919 -0.01512 3.13452 D161 -1.01691 -0.00108 -0.00612 -0.01193 -0.01805 -1.03496 D162 3.10908 -0.00107 -0.00476 -0.03333 -0.03808 3.07101 D163 -1.10614 -0.00074 -0.00590 -0.02622 -0.03214 -1.13828 D164 1.03807 -0.00123 -0.00382 -0.03854 -0.04233 0.99574 D165 0.99782 -0.00001 -0.00138 -0.03292 -0.03432 0.96350 D166 3.06578 0.00031 -0.00253 -0.02581 -0.02839 3.03740 D167 -1.07319 -0.00018 -0.00044 -0.03813 -0.03858 -1.11176 D168 -1.11612 0.00020 0.00089 -0.03361 -0.03270 -1.14882 D169 0.95184 0.00052 -0.00025 -0.02650 -0.02676 0.92508 D170 3.09605 0.00004 0.00183 -0.03882 -0.03695 3.05910 D171 0.00145 -0.00004 0.00585 -0.02277 -0.01694 -0.01549 D172 3.13718 0.00076 -0.00084 0.00499 0.00405 3.14123 D173 -3.13333 -0.00092 0.00117 -0.01252 -0.01139 3.13846 D174 0.00240 -0.00013 -0.00551 0.01523 0.00960 0.01200 D175 3.13907 0.00054 0.00026 0.01200 0.01227 -3.13185 D176 -1.07034 0.00062 0.00113 0.01171 0.01284 -1.05750 D177 1.07760 0.00031 0.00087 0.00574 0.00663 1.08423 D178 1.07996 0.00022 0.00144 0.00490 0.00634 1.08630 D179 -3.12944 0.00029 0.00232 0.00461 0.00691 -3.12254 D180 -0.98151 -0.00002 0.00206 -0.00136 0.00070 -0.98080 D181 -1.06343 -0.00033 0.00124 0.00452 0.00576 -1.05767 D182 1.01035 -0.00025 0.00211 0.00423 0.00633 1.01668 D183 -3.12490 -0.00056 0.00186 -0.00174 0.00012 -3.12477 D184 -3.12579 -0.00079 -0.00284 0.00747 0.00462 -3.12117 D185 -1.04562 -0.00057 -0.00221 0.00887 0.00665 -1.03897 D186 1.08401 -0.00105 -0.00407 0.00675 0.00268 1.08669 D187 -1.05803 0.00070 0.00011 0.01029 0.01040 -1.04763 D188 1.02214 0.00093 0.00074 0.01169 0.01243 1.03457 D189 -3.13142 0.00045 -0.00112 0.00957 0.00846 -3.12296 D190 1.08797 0.00011 0.00179 0.00674 0.00853 1.09650 D191 -3.11505 0.00033 0.00242 0.00814 0.01056 -3.10449 D192 -0.98542 -0.00015 0.00056 0.00602 0.00659 -0.97883 D193 3.13081 0.00015 0.00222 -0.01715 -0.01493 3.11589 D194 -1.08135 0.00053 0.00315 -0.01576 -0.01260 -1.09395 D195 1.03822 0.00037 0.00262 -0.01758 -0.01494 1.02328 D196 1.04438 -0.00019 -0.00228 -0.00899 -0.01128 1.03310 D197 3.11540 0.00018 -0.00135 -0.00759 -0.00895 3.10644 D198 -1.04822 0.00003 -0.00188 -0.00941 -0.01130 -1.05951 D199 -1.08553 -0.00067 -0.00284 -0.01310 -0.01594 -1.10147 D200 0.98549 -0.00029 -0.00191 -0.01170 -0.01362 0.97187 D201 3.10506 -0.00045 -0.00244 -0.01352 -0.01596 3.08910 D202 0.04649 0.00002 -0.00344 0.00926 0.00583 0.05232 D203 -3.08796 -0.00008 -0.00400 0.00881 0.00481 -3.08314 D204 3.12235 -0.00006 -0.00153 0.00090 -0.00064 3.12171 D205 -0.01210 -0.00016 -0.00210 0.00045 -0.00165 -0.01375 D206 3.08271 -0.00001 0.00429 -0.00916 -0.00487 3.07784 D207 -0.04899 0.00001 0.00453 -0.01092 -0.00639 -0.05538 D208 0.01131 0.00017 0.00218 -0.00008 0.00210 0.01341 D209 -3.12039 0.00020 0.00242 -0.00185 0.00057 -3.11982 D210 3.14143 0.00009 0.00058 0.00064 0.00122 -3.14054 D211 0.00402 0.00005 0.00038 0.00052 0.00090 0.00492 D212 0.00702 -0.00001 0.00001 0.00019 0.00020 0.00722 D213 -3.13039 -0.00005 -0.00019 0.00007 -0.00012 -3.13051 D214 -3.14148 0.00001 0.00170 -0.00292 -0.00123 3.14048 D215 0.00527 0.00004 0.00134 -0.00186 -0.00053 0.00474 D216 0.00430 -0.00002 0.00149 -0.00303 -0.00154 0.00276 D217 -3.13215 0.00000 0.00114 -0.00198 -0.00084 -3.13298 D218 3.13160 -0.00004 -0.00097 0.00154 0.00056 3.13216 D219 -0.00600 -0.00002 -0.00125 0.00221 0.00096 -0.00504 D220 -0.00484 -0.00001 -0.00133 0.00259 0.00126 -0.00358 D221 3.14075 0.00000 -0.00160 0.00326 0.00165 -3.14078 D222 -0.00254 -0.00009 -0.00057 -0.00121 -0.00178 -0.00432 D223 3.12933 -0.00011 -0.00081 0.00052 -0.00029 3.12904 D224 -3.14015 -0.00007 -0.00084 -0.00055 -0.00139 -3.14153 D225 -0.00828 -0.00009 -0.00109 0.00119 0.00010 -0.00817 Item Value Threshold Converged? Maximum Force 0.008780 0.000450 NO RMS Force 0.001633 0.000300 NO Maximum Displacement 0.509513 0.001800 NO RMS Displacement 0.098477 0.001200 NO Predicted change in Energy=-2.641093D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS4 Framework group C1[X(C27H39BN6NiS4)] Deg. of freedom 228 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 -1.112522 -0.490268 0.040966 2 16 0 -1.918261 0.745200 -1.636461 3 16 0 -3.831086 1.202462 -1.032263 4 16 0 -3.408524 2.042846 0.777606 5 16 0 -2.337717 0.500536 1.651551 6 7 0 1.372403 -0.537986 1.194298 7 7 0 0.128982 -1.607878 2.632514 8 7 0 1.272170 -1.043430 -1.273987 9 7 0 -0.249522 -2.242437 -2.268891 10 7 0 1.417049 1.352228 -0.521495 11 7 0 0.636942 3.388498 -0.350163 12 5 0 1.917989 -0.112198 -0.203082 13 6 0 0.117941 -1.054152 1.385091 14 6 0 2.130562 -0.700951 2.352023 15 1 0 3.153654 -0.347840 2.420467 16 6 0 1.358414 -1.364298 3.250562 17 1 0 1.564490 -1.692389 4.262025 18 6 0 -0.883977 -2.510084 3.260445 19 6 0 -1.905249 -2.980870 2.219499 20 1 0 -2.592992 -3.687110 2.712720 21 1 0 -2.494594 -2.158482 1.791763 22 1 0 -1.387252 -3.513416 1.404621 23 6 0 -1.552761 -1.790332 4.439135 24 1 0 -2.256371 -2.479639 4.933959 25 1 0 -0.793498 -1.486558 5.180182 26 1 0 -2.102633 -0.900220 4.100799 27 6 0 -0.148216 -3.761983 3.779504 28 1 0 -0.903803 -4.477898 4.140740 29 1 0 0.428640 -4.240901 2.971356 30 1 0 0.524663 -3.538205 4.620874 31 6 0 -0.048267 -1.382849 -1.233183 32 6 0 1.882347 -1.647169 -2.369552 33 1 0 2.931139 -1.494857 -2.600631 34 6 0 0.934816 -2.399383 -2.991246 35 1 0 0.987637 -3.025481 -3.873953 36 6 0 -1.500806 -2.959302 -2.655635 37 6 0 -2.611353 -2.750249 -1.620097 38 1 0 -3.467284 -3.377376 -1.919780 39 1 0 -2.279249 -3.071891 -0.621330 40 1 0 -2.948846 -1.704737 -1.569693 41 6 0 -1.946255 -2.451794 -4.034310 42 1 0 -2.843672 -3.006930 -4.352608 43 1 0 -2.183442 -1.377777 -3.989744 44 1 0 -1.155145 -2.619166 -4.784995 45 6 0 -1.179905 -4.464631 -2.721281 46 1 0 -2.111923 -5.012578 -2.934361 47 1 0 -0.462546 -4.703968 -3.521416 48 1 0 -0.779033 -4.819507 -1.757542 49 6 0 0.842263 2.231610 0.300842 50 1 0 0.560230 2.023474 1.328493 51 6 0 1.574886 1.963727 -1.753176 52 1 0 2.021494 1.429930 -2.587183 53 6 0 1.100986 3.240946 -1.649688 54 1 0 1.037810 4.047938 -2.369998 55 6 0 0.044070 4.647095 0.201917 56 6 0 -0.353381 4.410738 1.658862 57 1 0 -0.796174 5.340503 2.047034 58 1 0 -1.102846 3.608375 1.747870 59 1 0 0.527224 4.167063 2.275592 60 6 0 1.108647 5.752357 0.122972 61 1 0 0.687868 6.677604 0.546816 62 1 0 2.003640 5.473910 0.702029 63 1 0 1.402215 5.958994 -0.918136 64 6 0 -1.181369 5.008939 -0.646043 65 1 0 -1.643523 5.919839 -0.234027 66 1 0 -0.891837 5.214722 -1.689147 67 1 0 -1.918999 4.190455 -0.629617 68 6 0 3.539690 -0.195198 -0.232100 69 6 0 4.148556 -1.464386 -0.084568 70 1 0 3.507291 -2.352474 -0.006009 71 6 0 5.538086 -1.615619 -0.029215 72 1 0 5.976926 -2.610358 0.084313 73 6 0 6.367757 -0.484578 -0.115299 74 1 0 7.454456 -0.594380 -0.071781 75 6 0 5.792473 0.784644 -0.250106 76 1 0 6.429136 1.671638 -0.309004 77 6 0 4.394518 0.922571 -0.304793 78 1 0 3.974213 1.929742 -0.398528 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0863744 0.0816366 0.0671235 Standard basis: def2TZVPP (5D, 7F) There are 2081 symmetry adapted cartesian basis functions of A symmetry. There are 1832 symmetry adapted basis functions of A symmetry. 1832 basis functions, 2803 primitive gaussians, 2081 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6844.8131829050 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 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= 78. 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= 232903 NPrTT= 650294 LenC2= 180418 LenP2D= 346191. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 110 by ecpmxn. NBasis= 1832 RedAO= T EigKep= 6.47D-06 NBF= 1832 NBsUse= 1832 1.00D-06 EigRej= -1.00D+00 NBFU= 1832 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.991271 -0.008400 -0.005911 -0.131440 Ang= -15.15 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= 71209152. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1738. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 4837 3004. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1738. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3187 755. EnCoef did 6 forward-backward iterations EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.02425 SCF Done: E(RMN15L) = -4506.15019858 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 232903 NPrTT= 650294 LenC2= 180418 LenP2D= 346191. 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 -0.003030292 -0.000793760 0.000410797 2 16 -0.000500071 -0.000047120 -0.001908934 3 16 0.000544047 0.000186526 -0.000247306 4 16 -0.000210508 -0.000496711 0.000079941 5 16 0.000141977 0.000417936 -0.000822571 6 7 -0.000063675 0.002192568 0.001832189 7 7 -0.000201246 -0.000126647 -0.000639766 8 7 0.003245117 -0.000264428 0.000421970 9 7 -0.001275866 -0.001351432 -0.001814493 10 7 0.001905747 -0.000657841 -0.002310629 11 7 0.000039575 0.001157046 -0.001782993 12 5 -0.000627234 0.000458067 -0.001173741 13 6 0.002179817 -0.000469255 -0.000303915 14 6 0.000383132 -0.001906732 0.000411961 15 1 -0.000018625 0.000784442 -0.000056664 16 6 0.000081727 -0.001189245 -0.001412143 17 1 0.000047070 0.000917465 -0.000281368 18 6 0.000400642 -0.000618199 0.001308555 19 6 -0.000318301 -0.000594428 0.000823465 20 1 -0.000074202 0.000559131 -0.000441206 21 1 0.000358903 0.000469322 0.000278478 22 1 0.000232893 -0.000095818 -0.000208892 23 6 -0.001324280 0.000282540 0.000112542 24 1 0.000236849 0.000071929 -0.000289596 25 1 -0.000237585 -0.000377739 -0.000205763 26 1 0.000109562 0.000044214 0.000229979 27 6 0.000118613 0.000034491 0.002328168 28 1 0.000285421 0.000302998 -0.000284287 29 1 -0.000280116 0.000268127 -0.000412140 30 1 0.000204667 -0.000217026 0.000029491 31 6 0.000435637 0.003193319 0.000184263 32 6 -0.002198918 -0.000629067 0.001171305 33 1 0.000626392 0.000246284 -0.000188816 34 6 -0.001026100 0.001051148 -0.000554838 35 1 0.000894970 0.000385356 0.000137137 36 6 -0.000100853 0.000415322 0.001792105 37 6 -0.001111498 -0.001786192 0.000525123 38 1 0.000674406 0.000420258 -0.000000462 39 1 -0.000419118 -0.000214400 -0.000064237 40 1 0.001330967 0.000474502 0.001471108 41 6 0.001130459 -0.001141523 -0.000092932 42 1 -0.000210853 0.000258254 -0.000295715 43 1 -0.000204414 0.000137615 -0.000109350 44 1 -0.000860111 -0.000878468 -0.000099371 45 6 0.000514986 -0.001709516 0.001404345 46 1 0.000302991 0.000427017 -0.000177650 47 1 -0.000016987 0.000783475 -0.000165840 48 1 -0.000025520 0.000162829 -0.000431444 49 6 0.001333189 -0.000736088 -0.000358336 50 1 0.000342413 -0.000190100 0.000229544 51 6 -0.002055686 0.002142005 0.000840419 52 1 0.000590075 -0.000039694 -0.000548328 53 6 -0.001287389 -0.000169538 0.002201344 54 1 0.000483209 -0.000463367 -0.000531863 55 6 0.000123494 0.000748799 -0.000027307 56 6 -0.002412446 0.000654816 0.000363403 57 1 0.000501742 0.000065060 0.000068157 58 1 0.000232902 0.000209741 0.000327949 59 1 -0.000541204 -0.000081968 0.000067743 60 6 -0.000135478 0.000330688 -0.000693824 61 1 0.000271470 0.000035807 0.000205653 62 1 0.000083966 -0.000255528 -0.000046122 63 1 0.000482201 -0.000109718 0.000286684 64 6 0.000132363 -0.002038625 -0.000606955 65 1 0.000310632 0.000015318 0.000211095 66 1 -0.000311517 -0.000195770 -0.000097051 67 1 0.000150251 0.000251246 -0.000394832 68 6 0.000155378 0.001056880 -0.000021597 69 6 -0.000009421 0.000269498 -0.001761359 70 1 -0.000022405 0.000078108 -0.000101855 71 6 -0.000817017 -0.000246981 -0.001445068 72 1 0.000331263 0.000248608 0.000200029 73 6 -0.001050989 -0.001321215 0.000425886 74 1 0.000219848 0.000143597 0.000043966 75 6 0.000120658 -0.000786467 0.001702574 76 1 0.000087659 0.000136610 -0.000185232 77 6 0.001029159 0.000398593 0.001430050 78 1 -0.000428517 -0.000686946 0.000039369 ------------------------------------------------------------------- Cartesian Forces: Max 0.003245117 RMS 0.000879642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005713191 RMS 0.000814106 Search for a local minimum. Step number 9 out of a maximum of 468 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -2.03D-03 DEPred=-2.64D-03 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 4.92D-01 DXNew= 7.1352D-01 1.4752D+00 Trust test= 7.70D-01 RLast= 4.92D-01 DXMaxT set to 7.14D-01 ITU= 1 0 0 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00307 0.00316 0.00333 0.00354 Eigenvalues --- 0.00387 0.00403 0.00444 0.00457 0.00468 Eigenvalues --- 0.00529 0.00588 0.00755 0.01017 0.01197 Eigenvalues --- 0.01256 0.01355 0.01398 0.01427 0.01531 Eigenvalues --- 0.01634 0.01862 0.01990 0.02014 0.02154 Eigenvalues --- 0.02209 0.02216 0.02246 0.02272 0.02281 Eigenvalues --- 0.02282 0.02284 0.02335 0.02456 0.02478 Eigenvalues --- 0.02514 0.02522 0.02595 0.02597 0.02608 Eigenvalues --- 0.02627 0.02732 0.02981 0.03163 0.03542 Eigenvalues --- 0.03789 0.04314 0.04540 0.04712 0.04800 Eigenvalues --- 0.05124 0.05214 0.05242 0.05321 0.05383 Eigenvalues --- 0.05424 0.05464 0.05492 0.05556 0.05571 Eigenvalues --- 0.05604 0.05611 0.05613 0.05727 0.05743 Eigenvalues --- 0.05785 0.05801 0.05833 0.05839 0.05854 Eigenvalues --- 0.05882 0.05927 0.06002 0.06029 0.06036 Eigenvalues --- 0.06190 0.06756 0.09112 0.09744 0.10944 Eigenvalues --- 0.11858 0.13037 0.13457 0.14418 0.14678 Eigenvalues --- 0.14928 0.15160 0.15296 0.15381 0.15679 Eigenvalues --- 0.15797 0.15990 0.15993 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 0.16008 0.16012 Eigenvalues --- 0.16031 0.16168 0.16539 0.16872 0.18093 Eigenvalues --- 0.19937 0.20497 0.21664 0.21945 0.22002 Eigenvalues --- 0.22807 0.22838 0.22934 0.23039 0.23367 Eigenvalues --- 0.23474 0.23591 0.23750 0.24244 0.24671 Eigenvalues --- 0.24868 0.24900 0.25576 0.25961 0.26494 Eigenvalues --- 0.27447 0.27991 0.28965 0.29168 0.29363 Eigenvalues --- 0.29547 0.29654 0.29944 0.30080 0.30109 Eigenvalues --- 0.30282 0.30724 0.30798 0.31294 0.32487 Eigenvalues --- 0.32933 0.33579 0.40192 0.40317 0.41076 Eigenvalues --- 0.42128 0.43846 0.44299 0.44481 0.45238 Eigenvalues --- 0.46400 0.47369 0.47937 0.48226 0.48367 Eigenvalues --- 0.49187 0.49881 0.50228 0.51062 0.51151 Eigenvalues --- 0.51260 0.51275 0.51281 0.51290 0.51309 Eigenvalues --- 0.51324 0.51331 0.51341 0.51348 0.51365 Eigenvalues --- 0.51374 0.51382 0.51393 0.51399 0.51400 Eigenvalues --- 0.51411 0.51420 0.51444 0.51468 0.51472 Eigenvalues --- 0.51474 0.51493 0.51506 0.51546 0.51804 Eigenvalues --- 0.52211 0.53761 0.56059 0.56414 0.57104 Eigenvalues --- 0.57529 0.57599 0.57611 0.57631 0.57656 Eigenvalues --- 0.57672 0.57697 0.57713 0.57732 0.57743 Eigenvalues --- 0.57797 0.58075 0.62304 RFO step: Lambda=-1.97000530D-03 EMin= 2.28157939D-03 Quartic linear search produced a step of -0.09642. Iteration 1 RMS(Cart)= 0.07580391 RMS(Int)= 0.00159895 Iteration 2 RMS(Cart)= 0.00303745 RMS(Int)= 0.00004873 Iteration 3 RMS(Cart)= 0.00000673 RMS(Int)= 0.00004862 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22106 0.00141 0.00013 0.00410 0.00423 4.22528 R2 4.25788 0.00008 0.00002 -0.00219 -0.00220 4.25568 R3 3.60471 0.00082 0.00041 -0.00671 -0.00631 3.59840 R4 3.56192 0.00136 0.00008 0.00128 0.00135 3.56327 R5 3.88799 -0.00054 0.00021 -0.00245 -0.00223 3.88576 R6 3.85450 -0.00018 0.00014 -0.00064 -0.00048 3.85402 R7 3.91366 0.00035 0.00005 0.00096 0.00100 3.91466 R8 2.94678 0.00095 0.00032 0.00157 0.00188 2.94866 R9 2.58865 0.00092 -0.00008 0.00179 0.00169 2.59034 R10 2.63323 -0.00175 -0.00006 -0.00083 -0.00089 2.63234 R11 2.57918 0.00179 -0.00005 0.00083 0.00078 2.57996 R12 2.64076 0.00024 -0.00001 -0.00001 -0.00001 2.64075 R13 2.82472 0.00296 -0.00026 0.00491 0.00465 2.82937 R14 2.94647 0.00102 0.00053 -0.00016 0.00040 2.94686 R15 2.57754 0.00127 -0.00008 0.00324 0.00314 2.58068 R16 2.63010 -0.00242 -0.00010 -0.00191 -0.00207 2.62803 R17 2.57176 0.00316 0.00014 0.00219 0.00235 2.57411 R18 2.63824 0.00058 -0.00018 0.00166 0.00155 2.63979 R19 2.82144 0.00419 0.00000 0.00573 0.00574 2.82718 R20 2.98605 0.00173 0.00010 0.00292 0.00303 2.98907 R21 2.52116 0.00071 -0.00014 0.00197 0.00183 2.52299 R22 2.61567 -0.00209 -0.00021 -0.00087 -0.00107 2.61460 R23 2.53840 0.00129 0.00008 0.00113 0.00121 2.53961 R24 2.62248 -0.00121 -0.00007 -0.00117 -0.00124 2.62124 R25 2.82851 0.00115 0.00021 0.00014 0.00035 2.82885 R26 3.06907 -0.00085 0.00070 -0.00897 -0.00827 3.06080 R27 2.04936 0.00063 -0.00032 0.00303 0.00271 2.05208 R28 2.56586 -0.00104 -0.00022 0.00084 0.00062 2.56649 R29 2.04682 0.00049 -0.00035 0.00325 0.00289 2.04971 R30 2.89579 -0.00021 -0.00027 0.00124 0.00097 2.89675 R31 2.89974 0.00119 -0.00006 0.00218 0.00212 2.90186 R32 2.91411 0.00154 0.00008 0.00272 0.00280 2.91692 R33 2.08302 -0.00050 0.00005 -0.00106 -0.00101 2.08201 R34 2.07578 -0.00063 0.00020 -0.00180 -0.00161 2.07417 R35 2.08381 0.00025 -0.00003 0.00057 0.00054 2.08435 R36 2.08304 -0.00036 0.00005 -0.00085 -0.00080 2.08224 R37 2.08548 -0.00029 0.00010 -0.00127 -0.00117 2.08431 R38 2.07795 -0.00024 0.00011 -0.00077 -0.00066 2.07729 R39 2.08208 -0.00044 0.00003 -0.00077 -0.00074 2.08134 R40 2.08319 -0.00027 0.00011 -0.00122 -0.00112 2.08207 R41 2.07934 -0.00026 -0.00001 -0.00004 -0.00006 2.07928 R42 2.04977 0.00063 -0.00033 0.00314 0.00282 2.05259 R43 2.57041 -0.00133 -0.00034 0.00096 0.00063 2.57103 R44 2.04751 0.00057 -0.00036 0.00366 0.00330 2.05081 R45 2.89650 0.00039 -0.00013 0.00178 0.00164 2.89814 R46 2.90104 0.00157 -0.00021 0.00427 0.00406 2.90510 R47 2.91122 0.00095 0.00005 0.00106 0.00112 2.91234 R48 2.08360 -0.00033 0.00005 -0.00074 -0.00069 2.08291 R49 2.07980 -0.00009 -0.00006 0.00013 0.00007 2.07987 R50 2.07830 -0.00203 0.00014 -0.00386 -0.00372 2.07458 R51 2.08286 -0.00037 0.00005 -0.00093 -0.00088 2.08198 R52 2.08021 0.00020 0.00006 0.00028 0.00034 2.08054 R53 2.08504 -0.00086 0.00014 -0.00236 -0.00222 2.08282 R54 2.08240 -0.00048 0.00001 -0.00066 -0.00065 2.08175 R55 2.08050 0.00005 -0.00000 0.00051 0.00051 2.08101 R56 2.08336 -0.00009 0.00012 -0.00107 -0.00095 2.08241 R57 2.05184 -0.00016 -0.00034 0.00238 0.00204 2.05388 R58 2.05274 0.00059 -0.00032 0.00300 0.00268 2.05542 R59 2.58180 -0.00065 -0.00023 0.00070 0.00047 2.58226 R60 2.04761 0.00069 -0.00037 0.00346 0.00309 2.05070 R61 2.88858 0.00237 -0.00017 0.00536 0.00519 2.89377 R62 2.90377 0.00027 0.00006 0.00001 0.00007 2.90383 R63 2.89792 0.00199 0.00017 0.00259 0.00276 2.90068 R64 2.07973 -0.00048 0.00002 -0.00072 -0.00070 2.07904 R65 2.08162 0.00015 -0.00012 0.00118 0.00106 2.08268 R66 2.08316 -0.00018 0.00012 -0.00122 -0.00110 2.08206 R67 2.08109 -0.00034 0.00003 -0.00061 -0.00058 2.08051 R68 2.08200 -0.00023 0.00010 -0.00110 -0.00100 2.08100 R69 2.08109 0.00019 0.00005 -0.00031 -0.00025 2.08084 R70 2.08134 -0.00037 0.00006 -0.00088 -0.00082 2.08052 R71 2.08234 -0.00007 0.00003 -0.00029 -0.00027 2.08207 R72 2.08237 -0.00047 0.00011 -0.00174 -0.00163 2.08074 R73 2.67469 -0.00156 -0.00028 0.00031 0.00003 2.67473 R74 2.66272 -0.00228 -0.00032 -0.00030 -0.00062 2.66210 R75 2.07534 -0.00013 -0.00018 0.00120 0.00102 2.07636 R76 2.64341 -0.00098 -0.00031 0.00140 0.00109 2.64450 R77 2.06575 0.00043 -0.00017 0.00167 0.00149 2.06724 R78 2.65573 -0.00177 -0.00038 0.00140 0.00102 2.65675 R79 2.06566 0.00024 -0.00020 0.00173 0.00152 2.06718 R80 2.64565 -0.00142 -0.00035 0.00128 0.00093 2.64658 R81 2.06626 0.00022 -0.00019 0.00163 0.00143 2.06770 R82 2.65659 -0.00124 -0.00024 0.00045 0.00021 2.65680 R83 2.06995 0.00044 -0.00016 0.00186 0.00169 2.07164 A1 1.66838 -0.00067 0.00039 -0.00096 -0.00063 1.66775 A2 2.75276 -0.00121 0.00097 -0.01470 -0.01373 2.73903 A3 1.52874 0.00077 -0.00021 0.00499 0.00475 1.53348 A4 1.54786 0.00072 -0.00036 0.00361 0.00333 1.55119 A5 1.54292 -0.00088 0.00078 -0.01011 -0.00938 1.53353 A6 1.81086 0.00038 0.00014 -0.00368 -0.00361 1.80725 A7 1.73102 -0.00012 -0.00050 0.00747 0.00692 1.73794 A8 1.74642 0.00020 0.00010 0.00336 0.00334 1.74976 A9 1.88282 0.00043 -0.00081 0.00695 0.00595 1.88878 A10 2.15089 0.00051 -0.00002 0.00352 0.00347 2.15436 A11 2.19703 -0.00070 -0.00025 -0.00145 -0.00168 2.19535 A12 1.91609 0.00022 0.00009 -0.00205 -0.00194 1.91414 A13 1.91838 -0.00127 0.00024 -0.00326 -0.00304 1.91534 A14 2.24379 0.00223 -0.00037 0.00417 0.00380 2.24759 A15 2.11252 -0.00097 0.00040 -0.00197 -0.00156 2.11096 A16 2.12828 0.00030 0.00094 -0.00384 -0.00289 2.12539 A17 2.23716 -0.00058 -0.00094 0.00420 0.00330 2.24047 A18 1.91774 0.00028 -0.00002 -0.00035 -0.00041 1.91733 A19 1.91699 -0.00207 0.00017 -0.00444 -0.00442 1.91257 A20 2.24508 0.00571 0.00014 0.01408 0.01386 2.25894 A21 2.12111 -0.00364 -0.00032 -0.00972 -0.01035 2.11076 A22 2.24368 0.00109 0.00025 0.00278 0.00299 2.24667 A23 2.15627 -0.00028 -0.00051 0.00014 -0.00040 2.15587 A24 1.88222 -0.00082 0.00018 -0.00343 -0.00326 1.87896 A25 1.88720 -0.00147 -0.00006 -0.00227 -0.00233 1.88486 A26 2.22180 0.00333 0.00012 0.00687 0.00698 2.22878 A27 2.17395 -0.00185 -0.00007 -0.00443 -0.00451 2.16945 A28 1.88334 -0.00129 0.00049 -0.00387 -0.00342 1.87992 A29 1.89939 0.00156 0.00015 0.01381 0.01400 1.91339 A30 1.92988 0.00036 0.00011 -0.00451 -0.00441 1.92548 A31 1.85855 0.00098 0.00132 -0.00228 -0.00095 1.85760 A32 1.95066 0.00034 -0.00071 0.00147 0.00076 1.95142 A33 1.93941 -0.00188 -0.00127 -0.00412 -0.00539 1.93402 A34 1.96188 -0.00037 0.00096 -0.00641 -0.00546 1.95641 A35 2.44834 0.00056 -0.00064 0.00094 0.00026 2.44859 A36 1.84706 -0.00026 -0.00019 0.00249 0.00228 1.84934 A37 2.12663 0.00028 -0.00059 0.00595 0.00537 2.13199 A38 1.87291 0.00040 0.00012 0.00031 0.00041 1.87332 A39 2.28339 -0.00067 0.00049 -0.00621 -0.00571 2.27767 A40 1.86794 0.00089 -0.00017 0.00180 0.00161 1.86954 A41 2.12657 0.00039 -0.00026 0.00438 0.00413 2.13070 A42 2.28865 -0.00129 0.00043 -0.00625 -0.00582 2.28283 A43 1.93019 0.00035 -0.00055 0.00227 0.00172 1.93191 A44 1.91232 -0.00019 -0.00042 0.00077 0.00036 1.91268 A45 1.88395 0.00013 0.00072 -0.00308 -0.00237 1.88159 A46 1.95566 -0.00011 0.00004 -0.00416 -0.00412 1.95154 A47 1.87258 -0.00045 0.00001 0.00232 0.00232 1.87490 A48 1.90729 0.00028 0.00025 0.00193 0.00218 1.90947 A49 1.88463 -0.00069 -0.00030 0.00090 0.00059 1.88522 A50 1.97368 -0.00005 0.00088 -0.00978 -0.00890 1.96478 A51 1.91484 0.00016 -0.00018 0.00232 0.00213 1.91697 A52 1.89565 0.00035 -0.00020 0.00337 0.00317 1.89882 A53 1.89054 0.00033 -0.00012 0.00314 0.00302 1.89356 A54 1.90270 -0.00007 -0.00011 0.00056 0.00044 1.90315 A55 1.90679 -0.00022 -0.00012 0.00045 0.00032 1.90711 A56 1.92309 0.00046 0.00033 -0.00043 -0.00010 1.92299 A57 1.94045 -0.00009 0.00037 -0.00481 -0.00444 1.93600 A58 1.88583 -0.00001 -0.00025 0.00301 0.00275 1.88859 A59 1.90194 0.00005 -0.00017 0.00124 0.00107 1.90301 A60 1.90480 -0.00020 -0.00018 0.00078 0.00060 1.90540 A61 1.88668 0.00047 -0.00052 0.00734 0.00683 1.89352 A62 1.93436 -0.00040 0.00039 -0.00512 -0.00476 1.92960 A63 1.96497 0.00010 0.00114 -0.01025 -0.00913 1.95584 A64 1.89328 0.00009 -0.00028 0.00361 0.00334 1.89662 A65 1.87635 -0.00016 -0.00055 0.00523 0.00469 1.88104 A66 1.90595 -0.00008 -0.00026 0.00008 -0.00024 1.90571 A67 2.03643 -0.00040 -0.00003 0.00100 0.00091 2.03734 A68 2.38920 0.00060 0.00020 -0.00322 -0.00301 2.38619 A69 1.85206 -0.00022 -0.00018 0.00165 0.00152 1.85358 A70 2.13020 -0.00005 -0.00063 0.00555 0.00491 2.13512 A71 1.86949 0.00068 0.00022 -0.00092 -0.00071 1.86878 A72 2.28344 -0.00063 0.00041 -0.00470 -0.00430 2.27915 A73 1.86742 0.00132 -0.00014 0.00332 0.00319 1.87061 A74 2.12686 0.00001 -0.00022 0.00190 0.00152 2.12838 A75 2.28891 -0.00133 0.00035 -0.00515 -0.00494 2.28396 A76 1.94629 0.00194 0.00046 0.01271 0.01317 1.95946 A77 1.89344 -0.00001 -0.00027 0.00128 0.00103 1.89448 A78 1.88139 -0.00114 -0.00008 -0.00947 -0.00956 1.87183 A79 1.92987 -0.00110 0.00039 -0.00867 -0.00829 1.92158 A80 1.88913 -0.00061 -0.00024 0.00000 -0.00022 1.88891 A81 1.92325 0.00095 -0.00027 0.00420 0.00391 1.92717 A82 1.87680 -0.00098 -0.00030 -0.00167 -0.00197 1.87483 A83 1.93329 0.00074 0.00011 0.00219 0.00230 1.93559 A84 1.96380 0.00010 0.00079 -0.00601 -0.00522 1.95858 A85 1.89091 0.00001 -0.00023 0.00114 0.00090 1.89182 A86 1.89119 0.00049 -0.00032 0.00472 0.00440 1.89559 A87 1.90586 -0.00036 -0.00010 -0.00007 -0.00017 1.90570 A88 1.90614 -0.00012 -0.00017 0.00048 0.00029 1.90643 A89 1.92699 -0.00056 0.00056 -0.00816 -0.00760 1.91939 A90 1.93137 0.00144 0.00008 0.00701 0.00709 1.93846 A91 1.90463 0.00003 -0.00010 -0.00086 -0.00097 1.90366 A92 1.88694 -0.00043 -0.00027 0.00192 0.00163 1.88857 A93 1.90714 -0.00038 -0.00012 -0.00027 -0.00037 1.90677 A94 1.89435 0.00065 -0.00073 0.01129 0.01059 1.90494 A95 1.95964 -0.00019 0.00111 -0.01247 -0.01142 1.94822 A96 1.93160 -0.00063 0.00063 -0.00901 -0.00844 1.92316 A97 1.87808 0.00009 -0.00061 0.00877 0.00819 1.88627 A98 1.89285 0.00014 -0.00027 0.00412 0.00388 1.89672 A99 1.90542 -0.00003 -0.00021 -0.00157 -0.00191 1.90351 A100 1.91220 0.00062 -0.00014 0.00300 0.00286 1.91506 A101 2.17601 -0.00069 -0.00008 -0.00152 -0.00162 2.17438 A102 2.19455 0.00007 0.00026 -0.00186 -0.00163 2.19293 A103 2.10946 0.00009 -0.00068 0.00655 0.00587 2.11532 A104 1.88183 0.00078 -0.00008 0.00201 0.00194 1.88377 A105 2.29183 -0.00086 0.00076 -0.00858 -0.00783 2.28400 A106 1.86118 0.00089 0.00011 0.00070 0.00081 1.86198 A107 2.12213 0.00006 -0.00061 0.00584 0.00522 2.12735 A108 2.29979 -0.00095 0.00051 -0.00666 -0.00615 2.29364 A109 1.90131 0.00113 -0.00011 0.00732 0.00721 1.90853 A110 1.88752 -0.00069 -0.00012 -0.00329 -0.00345 1.88407 A111 1.88702 -0.00047 0.00034 -0.00555 -0.00521 1.88181 A112 1.91807 0.00004 -0.00063 0.00680 0.00617 1.92424 A113 1.93451 -0.00022 0.00045 -0.00259 -0.00212 1.93240 A114 1.93424 0.00021 0.00006 -0.00275 -0.00270 1.93154 A115 1.88616 -0.00031 -0.00044 0.00265 0.00220 1.88836 A116 1.94610 0.00004 0.00083 -0.00696 -0.00613 1.93997 A117 1.93876 0.00067 0.00024 0.00018 0.00042 1.93918 A118 1.88928 0.00020 -0.00021 0.00298 0.00277 1.89204 A119 1.88685 -0.00026 -0.00034 0.00185 0.00151 1.88836 A120 1.91483 -0.00037 -0.00014 -0.00030 -0.00044 1.91439 A121 1.89635 0.00013 -0.00015 0.00231 0.00217 1.89852 A122 1.93265 0.00003 0.00036 -0.00307 -0.00272 1.92993 A123 1.94789 -0.00055 0.00066 -0.00790 -0.00724 1.94064 A124 1.89699 0.00003 -0.00026 0.00283 0.00257 1.89956 A125 1.88394 0.00032 -0.00040 0.00515 0.00476 1.88870 A126 1.90471 0.00006 -0.00026 0.00116 0.00087 1.90558 A127 1.90033 -0.00009 -0.00004 -0.00019 -0.00023 1.90010 A128 1.93642 0.00050 0.00044 -0.00210 -0.00165 1.93477 A129 1.92987 -0.00011 0.00044 -0.00357 -0.00314 1.92674 A130 1.88590 -0.00020 -0.00038 0.00220 0.00182 1.88772 A131 1.90481 0.00005 -0.00020 0.00174 0.00154 1.90635 A132 1.90573 -0.00015 -0.00029 0.00211 0.00181 1.90754 A133 2.06407 0.00125 0.00021 0.00264 0.00284 2.06691 A134 2.17264 -0.00126 0.00005 -0.00474 -0.00470 2.16794 A135 2.04400 0.00003 -0.00022 0.00258 0.00236 2.04636 A136 2.07305 -0.00003 -0.00020 0.00182 0.00162 2.07467 A137 2.12750 0.00007 0.00033 -0.00299 -0.00266 2.12483 A138 2.08262 -0.00004 -0.00013 0.00117 0.00104 2.08367 A139 2.09586 0.00025 0.00025 -0.00130 -0.00106 2.09480 A140 2.09094 -0.00015 -0.00022 0.00150 0.00128 2.09222 A141 2.09638 -0.00010 -0.00003 -0.00019 -0.00022 2.09616 A142 2.09859 -0.00008 -0.00013 0.00065 0.00052 2.09911 A143 2.08625 -0.00006 0.00003 -0.00014 -0.00011 2.08614 A144 2.09833 0.00015 0.00010 -0.00050 -0.00040 2.09793 A145 2.09595 -0.00013 -0.00009 0.00044 0.00035 2.09631 A146 2.09591 0.00006 0.00009 -0.00078 -0.00069 2.09522 A147 2.09132 0.00007 -0.00000 0.00034 0.00034 2.09166 A148 2.12168 0.00006 -0.00001 -0.00012 -0.00013 2.12155 A149 2.09559 -0.00072 0.00009 -0.00358 -0.00350 2.09209 A150 2.06588 0.00067 -0.00008 0.00373 0.00365 2.06953 A151 3.19712 0.00010 0.00018 0.00403 0.00411 3.20123 A152 3.14347 -0.00025 0.00168 -0.00829 -0.00666 3.13681 D1 -0.52532 -0.00052 0.00134 -0.01675 -0.01538 -0.54070 D2 -2.27523 -0.00013 0.00079 -0.01611 -0.01534 -2.29057 D3 2.61439 -0.00027 -0.00034 -0.00846 -0.00872 2.60567 D4 -0.06442 0.00063 -0.00199 0.02827 0.02631 -0.03811 D5 2.69477 -0.00058 -0.00100 0.01382 0.01286 2.70764 D6 -0.29442 0.00059 -0.00236 0.02098 0.01856 -0.27586 D7 2.55618 0.00013 -0.00158 0.00453 0.00293 2.55910 D8 -2.06766 0.00117 -0.00299 0.02161 0.01855 -2.04911 D9 0.78293 0.00071 -0.00221 0.00515 0.00292 0.78586 D10 1.09639 0.00104 -0.00141 0.01616 0.01468 1.11107 D11 -2.33620 0.00058 -0.00063 -0.00030 -0.00095 -2.33715 D12 1.80593 -0.00238 0.00213 -0.03336 -0.03120 1.77472 D13 -1.20409 -0.00206 0.00229 -0.02682 -0.02457 -1.22866 D14 -0.95309 -0.00117 0.00124 -0.01935 -0.01810 -0.97118 D15 2.32008 -0.00085 0.00141 -0.01282 -0.01146 2.30862 D16 0.95849 0.00020 -0.00055 0.00246 0.00185 0.96034 D17 -0.96914 0.00043 -0.00113 0.01678 0.01566 -0.95348 D18 0.63137 -0.00060 0.00208 -0.03074 -0.02868 0.60269 D19 -0.55310 -0.00057 0.00122 0.00955 0.01078 -0.54232 D20 1.45697 0.00071 0.00312 0.01196 0.01510 1.47207 D21 -2.69139 -0.00037 0.00171 0.01305 0.01478 -2.67661 D22 2.35761 -0.00034 0.00019 0.00946 0.00965 2.36725 D23 -1.91551 0.00094 0.00210 0.01187 0.01396 -1.90155 D24 0.21932 -0.00014 0.00069 0.01297 0.01364 0.23297 D25 -0.45261 -0.00025 0.00064 -0.01741 -0.01678 -0.46939 D26 2.88073 -0.00009 0.00026 -0.00683 -0.00660 2.87413 D27 2.88732 -0.00033 0.00156 -0.01727 -0.01571 2.87161 D28 -0.06252 -0.00017 0.00118 -0.00669 -0.00552 -0.06805 D29 0.22002 -0.00013 0.00058 0.00146 0.00209 0.22210 D30 -2.89955 -0.00038 0.00014 -0.00099 -0.00082 -2.90037 D31 -3.12641 0.00013 -0.00033 0.00201 0.00170 -3.12471 D32 0.03721 -0.00013 -0.00077 -0.00044 -0.00121 0.03600 D33 -2.79758 0.00082 -0.00202 0.02787 0.02586 -2.77171 D34 0.06470 0.00036 -0.00114 0.01115 0.01002 0.07472 D35 0.48469 0.00101 -0.00444 0.03691 0.03248 0.51716 D36 -2.93622 0.00054 -0.00357 0.02019 0.01664 -2.91959 D37 -0.04305 -0.00049 0.00069 -0.01157 -0.01089 -0.05393 D38 3.10690 -0.00022 0.00007 -0.00442 -0.00432 3.10258 D39 2.97024 -0.00035 0.00284 -0.01922 -0.01638 2.95386 D40 -0.16300 -0.00009 0.00222 -0.01207 -0.00981 -0.17281 D41 0.17486 0.00037 0.00302 0.01512 0.01813 0.19299 D42 -1.98934 0.00040 0.00362 0.01831 0.02193 -1.96742 D43 2.21847 0.00010 0.00314 0.01736 0.02049 2.23896 D44 -2.81227 0.00056 0.00037 0.02506 0.02543 -2.78684 D45 1.30671 0.00059 0.00098 0.02825 0.02923 1.33594 D46 -0.76866 0.00028 0.00049 0.02729 0.02779 -0.74087 D47 0.74029 0.00040 -0.00173 -0.01103 -0.01273 0.72756 D48 -1.29651 -0.00128 -0.00284 -0.02399 -0.02681 -1.32332 D49 2.86577 0.00019 -0.00172 -0.01832 -0.02002 2.84575 D50 -2.39744 0.00032 0.00021 -0.01439 -0.01415 -2.41159 D51 1.84894 -0.00136 -0.00090 -0.02734 -0.02822 1.82072 D52 -0.27197 0.00011 0.00022 -0.02168 -0.02144 -0.29341 D53 0.14046 0.00031 0.00052 0.01531 0.01582 0.15628 D54 -3.09459 0.00015 0.00043 0.01032 0.01076 -3.08383 D55 -3.00436 0.00038 -0.00111 0.01813 0.01701 -2.98735 D56 0.04377 0.00022 -0.00120 0.01314 0.01195 0.05572 D57 -0.02346 0.00016 -0.00138 0.00646 0.00504 -0.01842 D58 3.10821 0.00013 -0.00095 -0.00060 -0.00152 3.10669 D59 3.12162 0.00009 0.00035 0.00344 0.00376 3.12538 D60 -0.02990 0.00006 0.00079 -0.00363 -0.00280 -0.03270 D61 2.97794 -0.00069 0.00101 -0.02360 -0.02254 2.95540 D62 -0.04132 -0.00037 0.00116 -0.01753 -0.01639 -0.05771 D63 -0.16559 -0.00163 0.00265 -0.06930 -0.06690 -0.23249 D64 3.09833 -0.00131 0.00280 -0.06324 -0.06074 3.03759 D65 0.02359 0.00045 -0.00069 0.01559 0.01496 0.03854 D66 -3.11527 -0.00028 -0.00011 -0.00868 -0.00874 -3.12400 D67 -3.11623 0.00131 -0.00219 0.05745 0.05487 -3.06136 D68 0.02810 0.00058 -0.00161 0.03318 0.03117 0.05928 D69 -0.11264 -0.00051 -0.01334 -0.01500 -0.02833 -0.14097 D70 2.01684 -0.00065 -0.01275 -0.01684 -0.02953 1.98731 D71 -2.18393 -0.00018 -0.01326 -0.01647 -0.02967 -2.21360 D72 3.02681 -0.00155 -0.01154 -0.06543 -0.07704 2.94977 D73 -1.12690 -0.00169 -0.01094 -0.06727 -0.07824 -1.20514 D74 0.95552 -0.00122 -0.01146 -0.06690 -0.07838 0.87714 D75 0.20800 -0.00010 -0.00789 0.01201 0.00412 0.21212 D76 2.23406 -0.00031 -0.00654 0.01315 0.00661 2.24067 D77 -1.92107 -0.00038 -0.00732 0.01107 0.00378 -1.91729 D78 -2.98826 -0.00034 -0.00974 -0.00174 -0.01149 -2.99976 D79 -0.96220 -0.00056 -0.00839 -0.00060 -0.00901 -0.97121 D80 1.16586 -0.00063 -0.00917 -0.00268 -0.01184 1.15401 D81 3.08292 -0.00008 -0.00158 -0.00549 -0.00707 3.07585 D82 -0.08852 -0.00016 0.00009 -0.01871 -0.01863 -0.10714 D83 -0.01081 0.00013 0.00007 0.00649 0.00655 -0.00426 D84 3.10094 0.00005 0.00174 -0.00673 -0.00501 3.09593 D85 0.05052 -0.00006 0.00091 0.00641 0.00728 0.05781 D86 -3.08025 -0.00022 0.00043 0.00840 0.00882 -3.07143 D87 -3.13598 -0.00021 -0.00061 -0.00473 -0.00534 -3.14132 D88 0.01644 -0.00037 -0.00108 -0.00274 -0.00381 0.01263 D89 0.00112 0.00016 0.00096 -0.00770 -0.00675 -0.00562 D90 -3.11023 0.00026 -0.00073 0.00569 0.00496 -3.10527 D91 -3.11799 -0.00014 0.00137 -0.01631 -0.01498 -3.13297 D92 0.05384 -0.00004 -0.00032 -0.00293 -0.00327 0.05057 D93 0.00908 -0.00039 -0.00161 0.00581 0.00421 0.01330 D94 3.13743 -0.00017 0.00016 -0.00268 -0.00253 3.13489 D95 3.12896 -0.00002 -0.00200 0.01431 0.01228 3.14124 D96 -0.02588 0.00020 -0.00023 0.00582 0.00554 -0.02034 D97 -0.03232 0.00003 0.00225 -0.02252 -0.02026 -0.05258 D98 2.05182 0.00032 0.00137 -0.01209 -0.01072 2.04110 D99 -2.13597 -0.00008 0.00157 -0.02038 -0.01880 -2.15477 D100 3.13522 -0.00033 0.00273 -0.03252 -0.02980 3.10541 D101 -1.06383 -0.00004 0.00184 -0.02209 -0.02026 -1.08409 D102 1.03157 -0.00045 0.00204 -0.03039 -0.02834 1.00323 D103 1.12689 -0.00053 -0.00000 -0.00188 -0.00191 1.12498 D104 -1.93673 -0.00078 -0.00067 -0.00958 -0.01026 -1.94699 D105 -0.97156 0.00064 -0.00022 0.00512 0.00490 -0.96666 D106 2.24801 0.00039 -0.00088 -0.00259 -0.00345 2.24456 D107 -3.04507 0.00042 -0.00058 0.00977 0.00919 -3.03588 D108 0.17450 0.00018 -0.00125 0.00207 0.00084 0.17534 D109 0.00337 0.00039 0.00005 0.00715 0.00722 0.01059 D110 3.13554 0.00010 0.00075 -0.00083 -0.00006 3.13548 D111 -3.11349 0.00009 -0.00043 0.00418 0.00378 -3.10972 D112 0.01868 -0.00020 0.00027 -0.00381 -0.00350 0.01517 D113 3.08412 0.00011 0.00217 -0.00752 -0.00535 3.07877 D114 -1.10110 0.00004 0.00226 -0.00878 -0.00651 -1.10761 D115 1.02706 0.00003 0.00259 -0.01309 -0.01050 1.01656 D116 -1.05996 0.00004 0.00127 -0.00782 -0.00655 -1.06651 D117 1.03800 -0.00003 0.00136 -0.00908 -0.00771 1.03029 D118 -3.11702 -0.00005 0.00169 -0.01339 -0.01170 -3.12872 D119 1.03350 0.00003 0.00161 -0.00642 -0.00481 1.02869 D120 3.13147 -0.00005 0.00170 -0.00767 -0.00598 3.12549 D121 -1.02355 -0.00006 0.00203 -0.01199 -0.00997 -1.03352 D122 -3.08526 0.00001 -0.00249 0.02228 0.01979 -3.06547 D123 -1.01601 0.00014 -0.00268 0.02597 0.02329 -0.99271 D124 1.09816 0.00014 -0.00243 0.02348 0.02105 1.11921 D125 1.04871 -0.00023 -0.00152 0.02169 0.02017 1.06887 D126 3.11796 -0.00009 -0.00171 0.02538 0.02367 -3.14156 D127 -1.05106 -0.00009 -0.00146 0.02289 0.02142 -1.02964 D128 -1.02437 0.00022 -0.00172 0.02013 0.01841 -1.00595 D129 1.04489 0.00035 -0.00191 0.02382 0.02192 1.06680 D130 -3.12413 0.00036 -0.00166 0.02133 0.01967 -3.10446 D131 -3.03277 0.00000 -0.00584 0.04613 0.04029 -2.99248 D132 -0.96008 0.00017 -0.00627 0.05205 0.04577 -0.91431 D133 1.18044 -0.00017 -0.00549 0.04102 0.03554 1.21598 D134 -0.95220 0.00024 -0.00610 0.04842 0.04231 -0.90989 D135 1.12049 0.00041 -0.00653 0.05434 0.04779 1.16828 D136 -3.02217 0.00007 -0.00575 0.04330 0.03756 -2.98461 D137 1.17184 0.00000 -0.00590 0.04591 0.04001 1.21185 D138 -3.03865 0.00017 -0.00633 0.05183 0.04548 -2.99317 D139 -0.89813 -0.00017 -0.00555 0.04079 0.03526 -0.86287 D140 0.00379 -0.00033 -0.00006 -0.00712 -0.00726 -0.00347 D141 -3.14089 0.00050 -0.00072 0.02027 0.01933 -3.12155 D142 3.13427 -0.00035 0.00042 -0.01495 -0.01449 3.11978 D143 -0.01041 0.00048 -0.00024 0.01244 0.01211 0.00170 D144 -3.05267 0.00053 -0.00327 0.03398 0.03070 -3.02197 D145 -0.98945 0.00037 -0.00367 0.03558 0.03190 -0.95755 D146 1.14934 0.00051 -0.00316 0.03281 0.02964 1.17897 D147 1.12221 -0.00000 -0.00351 0.02974 0.02624 1.14845 D148 -3.09776 -0.00016 -0.00391 0.03134 0.02744 -3.07032 D149 -0.95898 -0.00002 -0.00339 0.02857 0.02518 -0.93379 D150 -0.98601 -0.00011 -0.00326 0.02985 0.02659 -0.95941 D151 1.07721 -0.00027 -0.00366 0.03145 0.02779 1.10500 D152 -3.06719 -0.00013 -0.00314 0.02867 0.02553 -3.04165 D153 3.09617 -0.00057 0.00094 -0.00172 -0.00078 3.09539 D154 -1.09274 -0.00095 0.00105 -0.00751 -0.00645 -1.09919 D155 1.02098 -0.00084 0.00133 -0.00863 -0.00731 1.01367 D156 -1.04754 0.00114 0.00158 0.00940 0.01098 -1.03656 D157 1.04674 0.00075 0.00169 0.00361 0.00531 1.05205 D158 -3.12274 0.00086 0.00197 0.00249 0.00445 -3.11829 D159 1.04024 0.00029 0.00135 0.00658 0.00793 1.04817 D160 3.13452 -0.00010 0.00146 0.00079 0.00226 3.13678 D161 -1.03496 0.00001 0.00174 -0.00033 0.00140 -1.03356 D162 3.07101 0.00054 0.00367 -0.00229 0.00138 3.07239 D163 -1.13828 0.00097 0.00310 0.00837 0.01142 -1.12686 D164 0.99574 0.00033 0.00408 -0.00896 -0.00483 0.99091 D165 0.96350 -0.00077 0.00331 -0.01206 -0.00875 0.95474 D166 3.03740 -0.00035 0.00274 -0.00140 0.00129 3.03868 D167 -1.11176 -0.00098 0.00372 -0.01873 -0.01497 -1.12673 D168 -1.14882 0.00038 0.00315 -0.00398 -0.00082 -1.14964 D169 0.92508 0.00080 0.00258 0.00668 0.00922 0.93429 D170 3.05910 0.00017 0.00356 -0.01065 -0.00704 3.05206 D171 -0.01549 0.00044 0.00163 -0.00192 -0.00030 -0.01579 D172 3.14123 0.00018 -0.00039 0.00763 0.00721 -3.13475 D173 3.13846 0.00024 0.00110 0.00021 0.00131 3.13977 D174 0.01200 -0.00001 -0.00093 0.00977 0.00881 0.02082 D175 -3.13185 0.00000 -0.00118 0.01594 0.01477 -3.11708 D176 -1.05750 0.00008 -0.00124 0.01716 0.01593 -1.04157 D177 1.08423 0.00012 -0.00064 0.01195 0.01133 1.09556 D178 1.08630 0.00014 -0.00061 0.01159 0.01096 1.09726 D179 -3.12254 0.00021 -0.00067 0.01281 0.01212 -3.11041 D180 -0.98080 0.00025 -0.00007 0.00760 0.00752 -0.97328 D181 -1.05767 -0.00000 -0.00056 0.01214 0.01159 -1.04609 D182 1.01668 0.00007 -0.00061 0.01336 0.01274 1.02942 D183 -3.12477 0.00011 -0.00001 0.00815 0.00814 -3.11663 D184 -3.12117 -0.00066 -0.00045 -0.00545 -0.00589 -3.12705 D185 -1.03897 -0.00052 -0.00064 -0.00238 -0.00302 -1.04199 D186 1.08669 -0.00081 -0.00026 -0.00851 -0.00875 1.07794 D187 -1.04763 0.00033 -0.00100 0.00534 0.00433 -1.04330 D188 1.03457 0.00047 -0.00120 0.00841 0.00720 1.04177 D189 -3.12296 0.00018 -0.00082 0.00228 0.00147 -3.12149 D190 1.09650 0.00021 -0.00082 0.00488 0.00406 1.10055 D191 -3.10449 0.00035 -0.00102 0.00795 0.00692 -3.09757 D192 -0.97883 0.00006 -0.00064 0.00182 0.00119 -0.97764 D193 3.11589 0.00055 0.00144 -0.01426 -0.01282 3.10307 D194 -1.09395 0.00055 0.00121 -0.01294 -0.01172 -1.10567 D195 1.02328 0.00062 0.00144 -0.01410 -0.01265 1.01062 D196 1.03310 -0.00041 0.00109 -0.01823 -0.01715 1.01595 D197 3.10644 -0.00041 0.00086 -0.01691 -0.01605 3.09039 D198 -1.05951 -0.00034 0.00109 -0.01807 -0.01698 -1.07650 D199 -1.10147 -0.00045 0.00154 -0.02321 -0.02168 -1.12315 D200 0.97187 -0.00045 0.00131 -0.02189 -0.02058 0.95129 D201 3.08910 -0.00038 0.00154 -0.02305 -0.02152 3.06758 D202 0.05232 -0.00012 -0.00056 -0.00318 -0.00376 0.04855 D203 -3.08314 -0.00013 -0.00046 -0.00369 -0.00417 -3.08731 D204 3.12171 0.00005 0.00006 0.00361 0.00368 3.12539 D205 -0.01375 0.00004 0.00016 0.00311 0.00328 -0.01047 D206 3.07784 0.00025 0.00047 0.00475 0.00521 3.08305 D207 -0.05538 0.00014 0.00062 0.00030 0.00092 -0.05447 D208 0.01341 -0.00005 -0.00020 -0.00287 -0.00308 0.01032 D209 -3.11982 -0.00016 -0.00006 -0.00732 -0.00737 -3.12719 D210 -3.14054 0.00001 -0.00012 0.00023 0.00012 -3.14042 D211 0.00492 -0.00001 -0.00009 -0.00087 -0.00096 0.00396 D212 0.00722 0.00000 -0.00002 -0.00027 -0.00030 0.00692 D213 -3.13051 -0.00002 0.00001 -0.00137 -0.00137 -3.13188 D214 3.14048 0.00004 0.00012 0.00022 0.00034 3.14082 D215 0.00474 -0.00002 0.00005 -0.00173 -0.00168 0.00307 D216 0.00276 0.00002 0.00015 -0.00088 -0.00073 0.00203 D217 -3.13298 -0.00004 0.00008 -0.00282 -0.00275 -3.13573 D218 3.13216 0.00008 -0.00005 0.00392 0.00386 3.13602 D219 -0.00504 0.00001 -0.00009 0.00194 0.00185 -0.00320 D220 -0.00358 0.00002 -0.00012 0.00197 0.00184 -0.00174 D221 -3.14078 -0.00005 -0.00016 -0.00002 -0.00017 -3.14096 D222 -0.00432 0.00002 0.00017 0.00044 0.00061 -0.00371 D223 3.12904 0.00013 0.00003 0.00478 0.00481 3.13385 D224 -3.14153 -0.00004 0.00013 -0.00153 -0.00140 3.14025 D225 -0.00817 0.00006 -0.00001 0.00281 0.00280 -0.00537 Item Value Threshold Converged? Maximum Force 0.005713 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.452660 0.001800 NO RMS Displacement 0.076775 0.001200 NO Predicted change in Energy=-1.107218D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS4 Framework group C1[X(C27H39BN6NiS4)] Deg. of freedom 228 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 -0.885474 0.850804 0.031049 2 16 0 0.007918 2.062557 -1.622086 3 16 0 -0.331355 4.003547 -1.034177 4 16 0 0.538608 3.956517 0.809825 5 16 0 -0.471583 2.356795 1.653463 6 7 0 0.015870 -1.452363 1.193555 7 7 0 -1.497168 -0.738410 2.598184 8 7 0 -0.433444 -1.558685 -1.283100 9 7 0 -2.128406 -0.630582 -2.295162 10 7 0 1.823343 -0.770826 -0.498618 11 7 0 3.416564 0.721678 -0.314744 12 5 0 0.654026 -1.790231 -0.189681 13 6 0 -0.962560 -0.507485 1.363358 14 6 0 0.144518 -2.208408 2.356407 15 1 0 0.874939 -3.006613 2.448927 16 6 0 -0.789303 -1.761082 3.235261 17 1 0 -1.024223 -2.082268 4.244291 18 6 0 -2.754402 -0.185256 3.194089 19 6 0 -3.593325 0.524969 2.125653 20 1 0 -4.533329 0.856349 2.595156 21 1 0 -3.082731 1.398982 1.701232 22 1 0 -3.837618 -0.179103 1.312520 23 6 0 -2.403201 0.751053 4.359443 24 1 0 -3.331993 1.093294 4.843535 25 1 0 -1.800642 0.213722 5.110939 26 1 0 -1.840623 1.626070 4.004184 27 6 0 -3.587974 -1.371879 3.722936 28 1 0 -4.578947 -0.996386 4.023016 29 1 0 -3.722072 -2.131550 2.936268 30 1 0 -3.125726 -1.841462 4.604128 31 6 0 -1.270514 -0.480244 -1.247834 32 6 0 -0.722016 -2.344474 -2.393635 33 1 0 -0.166031 -3.248130 -2.626193 34 6 0 -1.777268 -1.766373 -3.028688 35 1 0 -2.320980 -2.065807 -3.918892 36 6 0 -3.325636 0.185692 -2.667446 37 6 0 -3.684963 1.215553 -1.589348 38 1 0 -4.639703 1.681430 -1.883191 39 1 0 -3.822352 0.728954 -0.611742 40 1 0 -2.924956 2.002379 -1.497131 41 6 0 -3.038445 0.894981 -4.000774 42 1 0 -3.931064 1.462056 -4.309769 43 1 0 -2.193448 1.590739 -3.882244 44 1 0 -2.801332 0.167076 -4.793700 45 6 0 -4.511877 -0.786246 -2.820072 46 1 0 -5.427686 -0.209232 -3.024765 47 1 0 -4.356680 -1.488162 -3.654292 48 1 0 -4.656296 -1.359084 -1.889845 49 6 0 2.409980 0.101617 0.324312 50 1 0 2.087088 0.302380 1.342503 51 6 0 2.476731 -0.703740 -1.716360 52 1 0 2.173787 -1.328615 -2.553500 53 6 0 3.480697 0.216536 -1.605004 54 1 0 4.215067 0.568120 -2.322436 55 6 0 4.343466 1.763040 0.230528 56 6 0 3.934420 2.104837 1.666071 57 1 0 4.610867 2.888387 2.038714 58 1 0 2.902162 2.489014 1.704692 59 1 0 4.028644 1.226982 2.325165 60 6 0 5.768375 1.188321 0.206022 61 1 0 6.460284 1.938650 0.618783 62 1 0 5.827883 0.274932 0.818281 63 1 0 6.086193 0.955915 -0.822313 64 6 0 4.242778 3.000516 -0.672057 65 1 0 4.888838 3.792796 -0.263376 66 1 0 4.586190 2.770112 -1.693287 67 1 0 3.204035 3.363686 -0.710786 68 6 0 1.201882 -3.314440 -0.199164 69 6 0 0.265353 -4.367827 -0.070099 70 1 0 -0.804297 -4.122833 -0.014324 71 6 0 0.667436 -5.706661 -0.005331 72 1 0 -0.080673 -6.498682 0.093339 73 6 0 2.034147 -6.031019 -0.063918 74 1 0 2.355694 -7.075364 -0.013128 75 6 0 2.982075 -5.006988 -0.183173 76 1 0 4.048524 -5.248272 -0.224341 77 6 0 2.565222 -3.665828 -0.247406 78 1 0 3.328028 -2.883164 -0.333199 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0854627 0.0822613 0.0665326 Standard basis: def2TZVPP (5D, 7F) There are 2081 symmetry adapted cartesian basis functions of A symmetry. There are 1832 symmetry adapted basis functions of A symmetry. 1832 basis functions, 2803 primitive gaussians, 2081 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6831.7369805177 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 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= 78. 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= 232903 NPrTT= 650294 LenC2= 180202 LenP2D= 345720. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 110 by ecpmxn. NBasis= 1832 RedAO= T EigKep= 6.45D-06 NBF= 1832 NBsUse= 1832 1.00D-06 EigRej= -1.00D+00 NBFU= 1832 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.834038 -0.003259 0.006498 0.551659 Ang= -66.97 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= 70800492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 4348. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 4716 2883. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3959. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 4016 103. Error on total polarization charges = 0.02427 SCF Done: E(RMN15L) = -4506.14969514 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 232903 NPrTT= 650294 LenC2= 180202 LenP2D= 345720. 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 -0.001338254 -0.000939224 0.000508495 2 16 0.000107409 -0.001315579 0.001852099 3 16 0.000609627 -0.000604485 0.000302490 4 16 0.000267964 -0.000325845 -0.001517369 5 16 0.000919067 0.000740197 0.001196874 6 7 -0.000945626 0.001361105 0.001200999 7 7 -0.000654598 0.000146903 -0.000805466 8 7 0.001139627 -0.002060222 0.000334952 9 7 -0.000231987 -0.000380682 -0.001851578 10 7 -0.000041326 0.000338453 -0.002491160 11 7 0.000430331 0.001685862 -0.000818927 12 5 -0.001055674 -0.000768364 -0.000601272 13 6 0.001824284 -0.000401530 0.000021896 14 6 -0.000375765 -0.000656451 0.000375484 15 1 -0.000203725 -0.000318517 0.000111285 16 6 0.000726796 0.000280239 -0.000701947 17 1 0.000410807 -0.000200981 -0.000539588 18 6 -0.000299762 -0.000554875 0.001562066 19 6 -0.000075650 0.001148670 -0.000367069 20 1 -0.000207794 0.000286152 -0.000413790 21 1 -0.000148053 -0.000772752 -0.000833442 22 1 -0.000583008 0.000731439 0.000242766 23 6 -0.000118715 -0.000095072 -0.000178609 24 1 0.000176086 0.000095155 -0.000010523 25 1 -0.000246334 -0.000001794 -0.000086332 26 1 -0.000261332 0.000039533 0.000175624 27 6 -0.000273816 0.000137408 0.000540462 28 1 -0.000124286 0.000289441 -0.000451647 29 1 0.000127842 0.000225595 0.000128000 30 1 0.000478766 -0.000000172 0.000635956 31 6 0.000570405 0.002841310 0.001620186 32 6 -0.001137917 -0.001050829 0.001101272 33 1 -0.000414150 -0.000142093 -0.000103796 34 6 0.000867531 0.001622963 0.000137368 35 1 -0.000553087 0.000886848 -0.000925331 36 6 0.000461114 -0.001750430 0.000289412 37 6 0.000787287 0.001850501 -0.000350634 38 1 0.000003883 0.000099622 -0.000689547 39 1 0.000178142 -0.001572550 -0.001040574 40 1 -0.001780437 0.000459534 -0.001685482 41 6 -0.000057087 -0.000111915 0.000296411 42 1 -0.000098937 0.000011585 -0.000041013 43 1 0.000100779 -0.000145099 -0.000270524 44 1 0.000044479 -0.000012148 -0.000155776 45 6 0.000686883 -0.000999411 0.000158054 46 1 0.000060632 0.000248321 -0.000709814 47 1 -0.000347734 -0.000178938 0.001814393 48 1 0.000274803 0.000209603 0.000287698 49 6 0.000239499 -0.001077647 0.000900125 50 1 0.000517715 -0.000214974 -0.000114485 51 6 -0.000701566 0.001070335 0.000131926 52 1 -0.000346805 0.000390328 0.000039253 53 6 -0.000206975 -0.001416203 0.001656024 54 1 0.000111423 0.000350769 0.000449448 55 6 -0.000852102 0.000454180 -0.000259638 56 6 0.000207377 -0.000115772 0.000487464 57 1 0.000512143 0.000067503 -0.000101717 58 1 -0.000097941 0.000584724 -0.000054876 59 1 -0.000359745 0.000259444 0.000135011 60 6 -0.000181720 0.000047463 0.000215510 61 1 0.000237776 0.000024553 0.000006135 62 1 0.000022590 0.000153949 -0.000258570 63 1 0.000294718 0.000229622 -0.000182821 64 6 0.000101911 -0.000608830 -0.000552882 65 1 0.000203438 -0.000148909 0.000117502 66 1 -0.000563738 -0.000567846 0.000148263 67 1 -0.000169550 -0.000659456 0.000601039 68 6 0.001533093 0.001429948 -0.000533612 69 6 0.000158041 0.000773096 -0.002135681 70 1 -0.000073691 0.000240131 -0.000460254 71 6 -0.000619042 -0.000238957 -0.000995714 72 1 0.000039505 0.000159516 -0.000197082 73 6 -0.001064144 -0.001355068 0.000393180 74 1 -0.000085795 -0.000302354 0.000216455 75 6 0.000146244 -0.000638473 0.001470354 76 1 0.000078208 -0.000019949 0.000305422 77 6 0.001133156 0.000594873 0.001000980 78 1 0.000106492 0.000157519 0.000320204 ------------------------------------------------------------------- Cartesian Forces: Max 0.002841310 RMS 0.000756512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005649220 RMS 0.000978306 Search for a local minimum. Step number 10 out of a maximum of 468 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 9 10 DE= 5.03D-04 DEPred=-1.11D-03 R=-4.55D-01 Trust test=-4.55D-01 RLast= 3.04D-01 DXMaxT set to 3.57D-01 ITU= -1 1 0 0 1 -1 0 0 1 0 Eigenvalues --- 0.00228 0.00306 0.00321 0.00334 0.00373 Eigenvalues --- 0.00399 0.00415 0.00446 0.00457 0.00472 Eigenvalues --- 0.00536 0.00587 0.00770 0.01017 0.01184 Eigenvalues --- 0.01330 0.01358 0.01401 0.01513 0.01589 Eigenvalues --- 0.01663 0.01829 0.02001 0.02113 0.02169 Eigenvalues --- 0.02215 0.02245 0.02249 0.02278 0.02278 Eigenvalues --- 0.02282 0.02291 0.02375 0.02475 0.02478 Eigenvalues --- 0.02514 0.02517 0.02593 0.02595 0.02620 Eigenvalues --- 0.02625 0.02734 0.03087 0.03330 0.03594 Eigenvalues --- 0.03956 0.04422 0.04531 0.04682 0.04874 Eigenvalues --- 0.05102 0.05150 0.05325 0.05418 0.05436 Eigenvalues --- 0.05507 0.05537 0.05546 0.05555 0.05590 Eigenvalues --- 0.05621 0.05638 0.05646 0.05736 0.05785 Eigenvalues --- 0.05789 0.05809 0.05835 0.05841 0.05846 Eigenvalues --- 0.05867 0.05940 0.06002 0.06025 0.06151 Eigenvalues --- 0.06240 0.07464 0.09686 0.10312 0.11014 Eigenvalues --- 0.12187 0.13252 0.13825 0.14289 0.14852 Eigenvalues --- 0.14941 0.15208 0.15298 0.15498 0.15714 Eigenvalues --- 0.15805 0.15910 0.15982 0.15994 0.15995 Eigenvalues --- 0.15995 0.15997 0.15998 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 0.16008 0.16012 Eigenvalues --- 0.16080 0.16259 0.16601 0.16951 0.18063 Eigenvalues --- 0.20009 0.20086 0.21602 0.21967 0.22002 Eigenvalues --- 0.22740 0.22842 0.22996 0.23152 0.23355 Eigenvalues --- 0.23416 0.23483 0.23724 0.24186 0.24481 Eigenvalues --- 0.24676 0.24976 0.25409 0.26036 0.26362 Eigenvalues --- 0.27627 0.28714 0.29160 0.29210 0.29454 Eigenvalues --- 0.29627 0.29882 0.29897 0.30063 0.30095 Eigenvalues --- 0.30663 0.30694 0.30993 0.31646 0.32255 Eigenvalues --- 0.32933 0.33672 0.40035 0.40332 0.40925 Eigenvalues --- 0.42126 0.43856 0.44305 0.44439 0.45325 Eigenvalues --- 0.46304 0.46708 0.47898 0.48190 0.48370 Eigenvalues --- 0.49239 0.49348 0.50261 0.50910 0.51150 Eigenvalues --- 0.51265 0.51272 0.51286 0.51300 0.51309 Eigenvalues --- 0.51325 0.51334 0.51342 0.51350 0.51362 Eigenvalues --- 0.51374 0.51385 0.51394 0.51400 0.51407 Eigenvalues --- 0.51408 0.51444 0.51457 0.51466 0.51472 Eigenvalues --- 0.51483 0.51504 0.51541 0.51613 0.52076 Eigenvalues --- 0.52315 0.53509 0.56057 0.56430 0.56996 Eigenvalues --- 0.57522 0.57599 0.57612 0.57631 0.57654 Eigenvalues --- 0.57671 0.57695 0.57712 0.57726 0.57740 Eigenvalues --- 0.57797 0.58074 0.61500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-2.54285910D-03. DidBck=T Rises=T En-DIIS coefs: 0.44793 0.55207 Iteration 1 RMS(Cart)= 0.05954823 RMS(Int)= 0.00089366 Iteration 2 RMS(Cart)= 0.00176868 RMS(Int)= 0.00003506 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00003504 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22528 -0.00035 -0.00233 0.00331 0.00098 4.22626 R2 4.25568 -0.00084 0.00121 -0.00403 -0.00281 4.25287 R3 3.59840 0.00219 0.00349 0.00627 0.00976 3.60815 R4 3.56327 -0.00027 -0.00075 0.00775 0.00700 3.57026 R5 3.88576 -0.00079 0.00123 -0.00338 -0.00215 3.88361 R6 3.85402 0.00021 0.00027 0.00078 0.00104 3.85506 R7 3.91466 0.00141 -0.00055 -0.00038 -0.00093 3.91373 R8 2.94866 0.00035 -0.00104 0.00331 0.00228 2.95095 R9 2.59034 0.00047 -0.00093 0.00231 0.00139 2.59173 R10 2.63234 -0.00139 0.00049 -0.00513 -0.00465 2.62770 R11 2.57996 0.00212 -0.00043 0.00539 0.00496 2.58492 R12 2.64075 0.00017 0.00001 0.00025 0.00026 2.64101 R13 2.82937 0.00095 -0.00257 0.00975 0.00718 2.83655 R14 2.94686 0.00108 -0.00022 0.00565 0.00543 2.95229 R15 2.58068 -0.00176 -0.00174 0.00096 -0.00080 2.57988 R16 2.62803 -0.00128 0.00114 -0.00613 -0.00495 2.62308 R17 2.57411 -0.00066 -0.00130 0.00619 0.00484 2.57895 R18 2.63979 0.00064 -0.00086 0.00154 0.00066 2.64045 R19 2.82718 0.00026 -0.00317 0.01121 0.00805 2.83523 R20 2.98907 0.00003 -0.00167 0.00567 0.00400 2.99307 R21 2.52299 -0.00101 -0.00101 0.00124 0.00023 2.52322 R22 2.61460 -0.00183 0.00059 -0.00567 -0.00508 2.60952 R23 2.53961 -0.00091 -0.00067 0.00221 0.00155 2.54116 R24 2.62124 -0.00013 0.00068 -0.00263 -0.00195 2.61929 R25 2.82885 0.00044 -0.00019 0.00384 0.00365 2.83250 R26 3.06080 0.00158 0.00457 -0.00157 0.00300 3.06380 R27 2.05208 -0.00038 -0.00150 0.00186 0.00036 2.05244 R28 2.56649 -0.00176 -0.00034 -0.00261 -0.00295 2.56353 R29 2.04971 -0.00061 -0.00160 0.00145 -0.00015 2.04957 R30 2.89675 -0.00182 -0.00053 -0.00241 -0.00294 2.89381 R31 2.90186 0.00044 -0.00117 0.00436 0.00319 2.90506 R32 2.91692 0.00105 -0.00155 0.00599 0.00444 2.92136 R33 2.08201 -0.00038 0.00056 -0.00153 -0.00097 2.08104 R34 2.07417 0.00109 0.00089 -0.00012 0.00077 2.07494 R35 2.08435 -0.00068 -0.00030 -0.00041 -0.00071 2.08364 R36 2.08224 -0.00009 0.00044 -0.00100 -0.00056 2.08169 R37 2.08431 0.00006 0.00064 -0.00072 -0.00008 2.08424 R38 2.07729 -0.00001 0.00037 -0.00081 -0.00044 2.07684 R39 2.08134 -0.00048 0.00041 -0.00147 -0.00106 2.08028 R40 2.08207 0.00010 0.00062 -0.00065 -0.00003 2.08204 R41 2.07928 -0.00016 0.00003 -0.00097 -0.00093 2.07835 R42 2.05259 -0.00030 -0.00156 0.00181 0.00026 2.05285 R43 2.57103 -0.00104 -0.00035 -0.00266 -0.00297 2.56806 R44 2.05081 -0.00107 -0.00182 0.00114 -0.00068 2.05013 R45 2.89814 -0.00100 -0.00091 0.00022 -0.00069 2.89745 R46 2.90510 0.00030 -0.00224 0.00579 0.00355 2.90865 R47 2.91234 0.00151 -0.00062 0.00466 0.00404 2.91638 R48 2.08291 -0.00052 0.00038 -0.00142 -0.00104 2.08187 R49 2.07987 -0.00188 -0.00004 -0.00153 -0.00157 2.07830 R50 2.07458 0.00231 0.00205 -0.00138 0.00067 2.07525 R51 2.08198 -0.00003 0.00049 -0.00091 -0.00042 2.08156 R52 2.08054 0.00013 -0.00018 -0.00022 -0.00041 2.08013 R53 2.08282 0.00011 0.00123 -0.00151 -0.00028 2.08254 R54 2.08175 -0.00065 0.00036 -0.00173 -0.00137 2.08038 R55 2.08101 -0.00100 -0.00028 -0.00123 -0.00152 2.07950 R56 2.08241 0.00028 0.00052 -0.00021 0.00032 2.08272 R57 2.05388 -0.00050 -0.00113 0.00054 -0.00059 2.05329 R58 2.05542 -0.00042 -0.00148 0.00170 0.00022 2.05564 R59 2.58226 -0.00039 -0.00026 -0.00146 -0.00172 2.58054 R60 2.05070 -0.00055 -0.00171 0.00185 0.00014 2.05084 R61 2.89377 0.00039 -0.00287 0.00734 0.00448 2.89825 R62 2.90383 0.00046 -0.00004 0.00182 0.00178 2.90561 R63 2.90068 0.00190 -0.00152 0.00830 0.00678 2.90746 R64 2.07904 -0.00040 0.00039 -0.00145 -0.00106 2.07798 R65 2.08268 -0.00035 -0.00059 0.00002 -0.00057 2.08211 R66 2.08206 0.00021 0.00061 -0.00035 0.00026 2.08232 R67 2.08051 -0.00021 0.00032 -0.00106 -0.00074 2.07977 R68 2.08100 0.00009 0.00055 -0.00055 0.00000 2.08101 R69 2.08084 0.00023 0.00014 0.00027 0.00041 2.08125 R70 2.08052 -0.00023 0.00045 -0.00102 -0.00057 2.07995 R71 2.08207 -0.00028 0.00015 -0.00045 -0.00030 2.08177 R72 2.08074 0.00087 0.00090 -0.00082 0.00008 2.08082 R73 2.67473 -0.00166 -0.00002 -0.00423 -0.00425 2.67048 R74 2.66210 -0.00159 0.00034 -0.00484 -0.00449 2.65761 R75 2.07636 -0.00052 -0.00056 -0.00006 -0.00062 2.07574 R76 2.64450 -0.00155 -0.00060 -0.00242 -0.00302 2.64147 R77 2.06724 -0.00007 -0.00082 0.00139 0.00057 2.06781 R78 2.65675 -0.00240 -0.00056 -0.00407 -0.00464 2.65212 R79 2.06718 -0.00032 -0.00084 0.00086 0.00002 2.06720 R80 2.64658 -0.00186 -0.00051 -0.00348 -0.00399 2.64259 R81 2.06770 -0.00028 -0.00079 0.00086 0.00006 2.06776 R82 2.65680 -0.00142 -0.00011 -0.00328 -0.00340 2.65340 R83 2.07164 -0.00034 -0.00093 0.00113 0.00019 2.07183 A1 1.66775 0.00019 0.00035 -0.00342 -0.00305 1.66470 A2 2.73903 0.00115 0.00758 -0.00029 0.00728 2.74631 A3 1.53348 -0.00205 -0.00262 -0.00114 -0.00371 1.52977 A4 1.55119 -0.00016 -0.00184 0.00184 0.00001 1.55120 A5 1.53353 0.00140 0.00518 -0.00227 0.00293 1.53647 A6 1.80725 0.00067 0.00199 0.00394 0.00597 1.81321 A7 1.73794 -0.00132 -0.00382 -0.00193 -0.00572 1.73221 A8 1.74976 0.00060 -0.00185 0.00238 0.00059 1.75035 A9 1.88878 -0.00106 -0.00329 0.00299 -0.00022 1.88856 A10 2.15436 -0.00003 -0.00191 0.00409 0.00219 2.15655 A11 2.19535 -0.00072 0.00093 -0.00403 -0.00313 2.19222 A12 1.91414 0.00082 0.00107 0.00163 0.00268 1.91683 A13 1.91534 -0.00043 0.00168 -0.00382 -0.00216 1.91318 A14 2.24759 0.00147 -0.00210 0.00827 0.00613 2.25373 A15 2.11096 -0.00100 0.00086 -0.00275 -0.00195 2.10901 A16 2.12539 -0.00007 0.00160 0.00212 0.00373 2.12912 A17 2.24047 0.00011 -0.00182 -0.00244 -0.00421 2.23625 A18 1.91733 -0.00004 0.00022 0.00030 0.00045 1.91778 A19 1.91257 -0.00037 0.00244 -0.00558 -0.00321 1.90937 A20 2.25894 -0.00522 -0.00765 0.00710 -0.00037 2.25857 A21 2.11076 0.00565 0.00572 -0.00171 0.00418 2.11494 A22 2.24667 -0.00296 -0.00165 0.00215 0.00053 2.24721 A23 2.15587 0.00258 0.00022 0.00074 0.00100 2.15686 A24 1.87896 0.00041 0.00180 -0.00302 -0.00125 1.87771 A25 1.88486 -0.00084 0.00129 -0.00551 -0.00430 1.88056 A26 2.22878 -0.00029 -0.00385 0.01189 0.00802 2.23680 A27 2.16945 0.00113 0.00249 -0.00610 -0.00363 2.16582 A28 1.87992 0.00113 0.00189 -0.00533 -0.00343 1.87649 A29 1.91339 -0.00275 -0.00773 0.01147 0.00373 1.91712 A30 1.92548 0.00092 0.00243 0.00059 0.00302 1.92850 A31 1.85760 0.00021 0.00053 0.00738 0.00789 1.86549 A32 1.95142 -0.00109 -0.00042 -0.00352 -0.00392 1.94750 A33 1.93402 0.00147 0.00297 -0.00994 -0.00696 1.92706 A34 1.95641 -0.00013 0.00302 -0.00106 0.00196 1.95837 A35 2.44859 0.00133 -0.00014 -0.00038 -0.00051 2.44808 A36 1.84934 -0.00122 -0.00126 -0.00113 -0.00236 1.84698 A37 2.13199 -0.00025 -0.00296 0.00499 0.00201 2.13401 A38 1.87332 0.00042 -0.00023 0.00013 -0.00009 1.87323 A39 2.27767 -0.00015 0.00315 -0.00493 -0.00179 2.27588 A40 1.86954 0.00049 -0.00089 0.00317 0.00231 1.87185 A41 2.13070 0.00012 -0.00228 0.00685 0.00456 2.13526 A42 2.28283 -0.00060 0.00321 -0.01002 -0.00682 2.27601 A43 1.93191 -0.00062 -0.00095 -0.00232 -0.00327 1.92864 A44 1.91268 -0.00001 -0.00020 -0.00049 -0.00070 1.91198 A45 1.88159 0.00068 0.00131 0.00602 0.00733 1.88892 A46 1.95154 0.00014 0.00227 -0.00364 -0.00137 1.95017 A47 1.87490 0.00016 -0.00128 -0.00045 -0.00173 1.87317 A48 1.90947 -0.00033 -0.00120 0.00130 0.00009 1.90956 A49 1.88522 -0.00036 -0.00033 -0.00360 -0.00392 1.88130 A50 1.96478 0.00048 0.00492 -0.00194 0.00299 1.96776 A51 1.91697 -0.00090 -0.00118 -0.00100 -0.00218 1.91479 A52 1.89882 0.00010 -0.00175 0.00271 0.00096 1.89978 A53 1.89356 0.00042 -0.00166 0.00407 0.00240 1.89596 A54 1.90315 0.00026 -0.00025 0.00002 -0.00022 1.90293 A55 1.90711 -0.00035 -0.00018 -0.00227 -0.00245 1.90466 A56 1.92299 0.00031 0.00005 0.00279 0.00285 1.92584 A57 1.93600 0.00043 0.00245 -0.00070 0.00176 1.93776 A58 1.88859 -0.00004 -0.00152 0.00166 0.00014 1.88873 A59 1.90301 -0.00007 -0.00059 -0.00024 -0.00083 1.90218 A60 1.90540 -0.00029 -0.00033 -0.00120 -0.00154 1.90387 A61 1.89352 -0.00034 -0.00377 0.00276 -0.00102 1.89249 A62 1.92960 0.00022 0.00263 -0.00303 -0.00039 1.92921 A63 1.95584 0.00108 0.00504 0.00110 0.00616 1.96199 A64 1.89662 0.00002 -0.00184 0.00246 0.00062 1.89724 A65 1.88104 -0.00045 -0.00259 0.00023 -0.00238 1.87866 A66 1.90571 -0.00058 0.00014 -0.00331 -0.00314 1.90256 A67 2.03734 0.00077 -0.00050 -0.00006 -0.00054 2.03679 A68 2.38619 -0.00143 0.00166 -0.00356 -0.00183 2.38436 A69 1.85358 0.00052 -0.00084 0.00179 0.00079 1.85436 A70 2.13512 -0.00061 -0.00271 0.00280 0.00010 2.13522 A71 1.86878 0.00071 0.00039 0.00176 0.00210 1.87088 A72 2.27915 -0.00009 0.00237 -0.00449 -0.00210 2.27705 A73 1.87061 -0.00067 -0.00176 0.00320 0.00134 1.87195 A74 2.12838 0.00115 -0.00084 0.00715 0.00636 2.13473 A75 2.28396 -0.00044 0.00273 -0.01025 -0.00747 2.27649 A76 1.95946 -0.00280 -0.00727 -0.00039 -0.00768 1.95179 A77 1.89448 0.00011 -0.00057 0.00151 0.00089 1.89536 A78 1.87183 0.00252 0.00528 0.00772 0.01300 1.88483 A79 1.92158 0.00042 0.00458 -0.00855 -0.00398 1.91760 A80 1.88891 0.00081 0.00012 -0.00072 -0.00059 1.88832 A81 1.92717 -0.00103 -0.00216 0.00087 -0.00131 1.92586 A82 1.87483 -0.00012 0.00109 -0.00375 -0.00267 1.87216 A83 1.93559 0.00027 -0.00127 0.00308 0.00182 1.93741 A84 1.95858 -0.00020 0.00288 -0.00247 0.00041 1.95899 A85 1.89182 0.00017 -0.00050 0.00193 0.00143 1.89325 A86 1.89559 0.00026 -0.00243 0.00490 0.00248 1.89807 A87 1.90570 -0.00036 0.00009 -0.00343 -0.00334 1.90236 A88 1.90643 -0.00004 -0.00016 -0.00097 -0.00112 1.90531 A89 1.91939 0.00034 0.00420 -0.00326 0.00093 1.92032 A90 1.93846 0.00003 -0.00391 0.00682 0.00291 1.94137 A91 1.90366 -0.00012 0.00054 -0.00164 -0.00110 1.90256 A92 1.88857 0.00002 -0.00090 0.00092 0.00003 1.88860 A93 1.90677 -0.00024 0.00020 -0.00192 -0.00173 1.90505 A94 1.90494 -0.00088 -0.00584 0.00215 -0.00371 1.90123 A95 1.94822 0.00224 0.00630 0.00320 0.00954 1.95776 A96 1.92316 0.00024 0.00466 -0.00430 0.00039 1.92354 A97 1.88627 -0.00083 -0.00452 0.00145 -0.00308 1.88319 A98 1.89672 0.00010 -0.00214 0.00242 0.00026 1.89698 A99 1.90351 -0.00094 0.00106 -0.00479 -0.00367 1.89984 A100 1.91506 0.00042 -0.00158 0.00379 0.00218 1.91724 A101 2.17438 -0.00047 0.00090 -0.00421 -0.00329 2.17110 A102 2.19293 0.00003 0.00090 0.00037 0.00129 2.19422 A103 2.11532 0.00001 -0.00324 0.00445 0.00122 2.11654 A104 1.88377 -0.00034 -0.00107 0.00189 0.00074 1.88452 A105 2.28400 0.00034 0.00432 -0.00621 -0.00188 2.28212 A106 1.86198 0.00036 -0.00045 0.00325 0.00270 1.86468 A107 2.12735 -0.00006 -0.00288 0.00462 0.00171 2.12906 A108 2.29364 -0.00028 0.00340 -0.00756 -0.00419 2.28945 A109 1.90853 0.00007 -0.00398 0.00934 0.00536 1.91388 A110 1.88407 -0.00017 0.00190 -0.00700 -0.00507 1.87900 A111 1.88181 -0.00005 0.00288 -0.00487 -0.00201 1.87980 A112 1.92424 -0.00023 -0.00341 0.00235 -0.00105 1.92318 A113 1.93240 -0.00017 0.00117 0.00140 0.00256 1.93495 A114 1.93154 0.00055 0.00149 -0.00142 0.00007 1.93161 A115 1.88836 -0.00062 -0.00121 -0.00266 -0.00387 1.88449 A116 1.93997 0.00062 0.00338 0.00071 0.00409 1.94406 A117 1.93918 0.00048 -0.00023 0.00345 0.00321 1.94240 A118 1.89204 0.00008 -0.00153 0.00262 0.00109 1.89314 A119 1.88836 -0.00012 -0.00083 -0.00128 -0.00211 1.88625 A120 1.91439 -0.00047 0.00024 -0.00288 -0.00264 1.91175 A121 1.89852 0.00006 -0.00120 0.00179 0.00059 1.89911 A122 1.92993 0.00032 0.00150 -0.00058 0.00093 1.93086 A123 1.94064 0.00025 0.00400 -0.00383 0.00018 1.94082 A124 1.89956 -0.00018 -0.00142 0.00141 -0.00001 1.89955 A125 1.88870 -0.00011 -0.00263 0.00354 0.00091 1.88961 A126 1.90558 -0.00035 -0.00048 -0.00212 -0.00259 1.90300 A127 1.90010 -0.00003 0.00013 -0.00085 -0.00073 1.89938 A128 1.93477 0.00110 0.00091 0.00391 0.00482 1.93958 A129 1.92674 0.00009 0.00173 -0.00098 0.00075 1.92748 A130 1.88772 -0.00047 -0.00100 -0.00077 -0.00178 1.88594 A131 1.90635 -0.00023 -0.00085 -0.00057 -0.00142 1.90493 A132 1.90754 -0.00050 -0.00100 -0.00077 -0.00177 1.90577 A133 2.06691 0.00002 -0.00157 0.00548 0.00390 2.07081 A134 2.16794 0.00072 0.00260 -0.00412 -0.00153 2.16640 A135 2.04636 -0.00073 -0.00130 -0.00051 -0.00182 2.04454 A136 2.07467 -0.00042 -0.00090 -0.00029 -0.00119 2.07348 A137 2.12483 0.00076 0.00147 0.00085 0.00233 2.12716 A138 2.08367 -0.00033 -0.00058 -0.00056 -0.00114 2.08253 A139 2.09480 0.00041 0.00058 0.00159 0.00217 2.09697 A140 2.09222 -0.00031 -0.00071 -0.00066 -0.00136 2.09086 A141 2.09616 -0.00011 0.00012 -0.00093 -0.00080 2.09536 A142 2.09911 -0.00021 -0.00029 -0.00078 -0.00107 2.09804 A143 2.08614 0.00003 0.00006 -0.00023 -0.00017 2.08597 A144 2.09793 0.00018 0.00022 0.00102 0.00124 2.09917 A145 2.09631 -0.00024 -0.00020 -0.00096 -0.00115 2.09516 A146 2.09522 0.00021 0.00038 0.00026 0.00064 2.09586 A147 2.09166 0.00004 -0.00019 0.00070 0.00051 2.09216 A148 2.12155 0.00005 0.00007 0.00031 0.00039 2.12194 A149 2.09209 -0.00007 0.00193 -0.00444 -0.00251 2.08958 A150 2.06953 0.00002 -0.00201 0.00414 0.00212 2.07166 A151 3.20123 -0.00186 -0.00227 -0.00457 -0.00676 3.19447 A152 3.13681 -0.00117 0.00368 -0.01209 -0.00842 3.12839 D1 -0.54070 -0.00030 0.00849 -0.00326 0.00522 -0.53549 D2 -2.29057 -0.00094 0.00847 0.00032 0.00879 -2.28178 D3 2.60567 0.00088 0.00481 0.00883 0.01363 2.61931 D4 -0.03811 -0.00054 -0.01453 0.00451 -0.01003 -0.04814 D5 2.70764 0.00064 -0.00710 0.00396 -0.00315 2.70449 D6 -0.27586 0.00041 -0.01024 0.00746 -0.00275 -0.27862 D7 2.55910 0.00004 -0.00162 -0.00617 -0.00777 2.55133 D8 -2.04911 -0.00023 -0.01024 0.01206 0.00184 -2.04727 D9 0.78586 -0.00061 -0.00161 -0.00156 -0.00318 0.78268 D10 1.11107 -0.00210 -0.00810 -0.00082 -0.00890 1.10216 D11 -2.33715 -0.00247 0.00053 -0.01445 -0.01392 -2.35107 D12 1.77472 0.00285 0.01723 -0.00066 0.01654 1.79126 D13 -1.22866 0.00446 0.01356 0.01978 0.03336 -1.19530 D14 -0.97118 0.00156 0.00999 -0.00100 0.00898 -0.96220 D15 2.30862 0.00316 0.00633 0.01944 0.02580 2.33442 D16 0.96034 0.00028 -0.00102 -0.00106 -0.00205 0.95830 D17 -0.95348 -0.00072 -0.00864 0.00566 -0.00298 -0.95647 D18 0.60269 0.00107 0.01583 -0.00523 0.01064 0.61332 D19 -0.54232 0.00039 -0.00595 -0.00239 -0.00833 -0.55065 D20 1.47207 -0.00019 -0.00834 0.00943 0.00108 1.47315 D21 -2.67661 0.00044 -0.00816 0.00498 -0.00317 -2.67978 D22 2.36725 0.00091 -0.00533 0.00787 0.00256 2.36981 D23 -1.90155 0.00034 -0.00771 0.01969 0.01197 -1.88957 D24 0.23297 0.00097 -0.00753 0.01524 0.00772 0.24069 D25 -0.46939 0.00132 0.00927 0.00205 0.01134 -0.45806 D26 2.87413 0.00116 0.00364 0.01088 0.01457 2.88870 D27 2.87161 0.00103 0.00867 -0.00603 0.00264 2.87425 D28 -0.06805 0.00088 0.00305 0.00281 0.00587 -0.06218 D29 0.22210 -0.00042 -0.00115 -0.00613 -0.00729 0.21481 D30 -2.90037 -0.00090 0.00045 -0.01554 -0.01509 -2.91546 D31 -3.12471 -0.00002 -0.00094 0.00335 0.00240 -3.12231 D32 0.03600 -0.00049 0.00067 -0.00606 -0.00540 0.03061 D33 -2.77171 -0.00066 -0.01428 0.01435 0.00006 -2.77165 D34 0.07472 -0.00094 -0.00553 0.00123 -0.00431 0.07042 D35 0.51716 -0.00090 -0.01793 0.00136 -0.01661 0.50055 D36 -2.91959 -0.00117 -0.00919 -0.01175 -0.02098 -2.94056 D37 -0.05393 0.00056 0.00601 -0.00517 0.00085 -0.05308 D38 3.10258 0.00011 0.00239 -0.00497 -0.00260 3.09998 D39 2.95386 0.00101 0.00904 0.00772 0.01671 2.97057 D40 -0.17281 0.00056 0.00542 0.00792 0.01326 -0.15955 D41 0.19299 -0.00014 -0.01001 0.01625 0.00626 0.19925 D42 -1.96742 0.00011 -0.01211 0.02278 0.01069 -1.95672 D43 2.23896 0.00011 -0.01131 0.01798 0.00668 2.24564 D44 -2.78684 -0.00047 -0.01404 0.00192 -0.01213 -2.79897 D45 1.33594 -0.00022 -0.01614 0.00845 -0.00770 1.32824 D46 -0.74087 -0.00022 -0.01534 0.00365 -0.01171 -0.75258 D47 0.72756 -0.00016 0.00703 0.00132 0.00831 0.73587 D48 -1.32332 0.00236 0.01480 -0.01315 0.00164 -1.32168 D49 2.84575 0.00106 0.01105 -0.00366 0.00739 2.85314 D50 -2.41159 -0.00040 0.00781 0.00803 0.01583 -2.39576 D51 1.82072 0.00212 0.01558 -0.00643 0.00915 1.82986 D52 -0.29341 0.00082 0.01184 0.00306 0.01491 -0.27850 D53 0.15628 -0.00064 -0.00873 -0.00060 -0.00933 0.14695 D54 -3.08383 -0.00195 -0.00594 -0.01556 -0.02152 -3.10535 D55 -2.98735 -0.00044 -0.00939 -0.00621 -0.01562 -3.00297 D56 0.05572 -0.00175 -0.00660 -0.02116 -0.02781 0.02791 D57 -0.01842 0.00029 -0.00278 0.00155 -0.00118 -0.01959 D58 3.10669 0.00077 0.00084 0.00590 0.00673 3.11342 D59 3.12538 0.00008 -0.00208 0.00762 0.00560 3.13098 D60 -0.03270 0.00056 0.00154 0.01197 0.01350 -0.01919 D61 2.95540 0.00082 0.01245 0.00349 0.01591 2.97131 D62 -0.05771 0.00229 0.00905 0.02255 0.03161 -0.02610 D63 -0.23249 0.00235 0.03693 -0.00173 0.03531 -0.19718 D64 3.03759 0.00381 0.03353 0.01733 0.05101 3.08860 D65 0.03854 -0.00200 -0.00826 -0.01550 -0.02380 0.01474 D66 -3.12400 -0.00019 0.00482 -0.01149 -0.00659 -3.13059 D67 -3.06136 -0.00306 -0.03029 -0.01108 -0.04120 -3.10256 D68 0.05928 -0.00124 -0.01721 -0.00708 -0.02399 0.03529 D69 -0.14097 0.00150 0.01564 0.01863 0.03422 -0.10675 D70 1.98731 0.00029 0.01630 0.00864 0.02487 2.01218 D71 -2.21360 0.00053 0.01638 0.01481 0.03116 -2.18244 D72 2.94977 0.00300 0.04253 0.01284 0.05542 3.00519 D73 -1.20514 0.00179 0.04320 0.00285 0.04608 -1.15906 D74 0.87714 0.00203 0.04327 0.00903 0.05236 0.92950 D75 0.21212 -0.00002 -0.00228 -0.03092 -0.03323 0.17889 D76 2.24067 0.00003 -0.00365 -0.02740 -0.03105 2.20963 D77 -1.91729 -0.00031 -0.00208 -0.03282 -0.03493 -1.95223 D78 -2.99976 0.00066 0.00635 -0.03356 -0.02721 -3.02697 D79 -0.97121 0.00071 0.00497 -0.03004 -0.02503 -0.99623 D80 1.15401 0.00038 0.00654 -0.03546 -0.02891 1.12510 D81 3.07585 0.00103 0.00390 0.00061 0.00452 3.08037 D82 -0.10714 0.00067 0.01028 -0.00054 0.00973 -0.09741 D83 -0.00426 0.00033 -0.00362 0.00283 -0.00081 -0.00506 D84 3.09593 -0.00002 0.00276 0.00168 0.00441 3.10034 D85 0.05781 -0.00057 -0.00402 -0.00490 -0.00887 0.04894 D86 -3.07143 -0.00118 -0.00487 -0.01451 -0.01937 -3.09080 D87 -3.14132 -0.00016 0.00295 -0.00691 -0.00390 3.13796 D88 0.01263 -0.00076 0.00210 -0.01652 -0.01440 -0.00177 D89 -0.00562 0.00021 0.00372 0.01175 0.01546 0.00984 D90 -3.10527 0.00059 -0.00274 0.01305 0.01030 -3.09497 D91 -3.13297 -0.00021 0.00827 -0.00927 -0.00101 -3.13399 D92 0.05057 0.00017 0.00180 -0.00797 -0.00618 0.04439 D93 0.01330 -0.00068 -0.00233 -0.02167 -0.02397 -0.01068 D94 3.13489 -0.00014 0.00140 -0.00736 -0.00584 3.12905 D95 3.14124 -0.00029 -0.00678 -0.00136 -0.00821 3.13304 D96 -0.02034 0.00025 -0.00306 0.01295 0.00993 -0.01042 D97 -0.05258 0.00105 0.01119 0.03261 0.04380 -0.00878 D98 2.04110 0.00071 0.00592 0.03668 0.04260 2.08370 D99 -2.15477 0.00124 0.01038 0.02842 0.03879 -2.11597 D100 3.10541 0.00058 0.01645 0.00837 0.02483 3.13024 D101 -1.08409 0.00024 0.01118 0.01244 0.02363 -1.06046 D102 1.00323 0.00077 0.01565 0.00418 0.01982 1.02305 D103 1.12498 0.00132 0.00105 0.01658 0.01766 1.14264 D104 -1.94699 0.00123 0.00567 0.00161 0.00728 -1.93971 D105 -0.96666 -0.00001 -0.00271 0.02522 0.02252 -0.94414 D106 2.24456 -0.00010 0.00191 0.01024 0.01214 2.25670 D107 -3.03588 -0.00054 -0.00507 0.02481 0.01973 -3.01615 D108 0.17534 -0.00063 -0.00046 0.00983 0.00935 0.18469 D109 0.01059 -0.00001 -0.00398 0.00681 0.00281 0.01340 D110 3.13548 0.00050 0.00003 0.00681 0.00679 -3.14092 D111 -3.10972 -0.00054 -0.00208 -0.00383 -0.00590 -3.11562 D112 0.01517 -0.00003 0.00193 -0.00383 -0.00193 0.01325 D113 3.07877 0.00039 0.00295 0.01415 0.01710 3.09587 D114 -1.10761 0.00056 0.00359 0.01392 0.01751 -1.09010 D115 1.01656 0.00059 0.00580 0.01191 0.01771 1.03427 D116 -1.06651 0.00003 0.00362 0.00930 0.01291 -1.05360 D117 1.03029 0.00020 0.00426 0.00907 0.01333 1.04362 D118 -3.12872 0.00023 0.00646 0.00706 0.01352 -3.11520 D119 1.02869 -0.00019 0.00266 0.00844 0.01110 1.03979 D120 3.12549 -0.00001 0.00330 0.00821 0.01151 3.13701 D121 -1.03352 0.00002 0.00550 0.00621 0.01171 -1.02181 D122 -3.06547 -0.00036 -0.01093 0.00900 -0.00193 -3.06740 D123 -0.99271 -0.00044 -0.01286 0.01132 -0.00154 -0.99426 D124 1.11921 -0.00031 -0.01162 0.01121 -0.00041 1.11880 D125 1.06887 0.00034 -0.01113 0.01480 0.00367 1.07254 D126 -3.14156 0.00026 -0.01307 0.01712 0.00406 -3.13750 D127 -1.02964 0.00039 -0.01183 0.01701 0.00519 -1.02445 D128 -1.00595 0.00027 -0.01016 0.01678 0.00661 -0.99934 D129 1.06680 0.00019 -0.01210 0.01910 0.00700 1.07380 D130 -3.10446 0.00031 -0.01086 0.01899 0.00813 -3.09633 D131 -2.99248 0.00011 -0.02224 0.01630 -0.00593 -2.99842 D132 -0.91431 0.00006 -0.02527 0.01921 -0.00604 -0.92035 D133 1.21598 0.00023 -0.01962 0.01357 -0.00606 1.20992 D134 -0.90989 -0.00016 -0.02336 0.01658 -0.00678 -0.91667 D135 1.16828 -0.00021 -0.02638 0.01949 -0.00688 1.16140 D136 -2.98461 -0.00005 -0.02074 0.01385 -0.00690 -2.99151 D137 1.21185 -0.00008 -0.02209 0.01266 -0.00943 1.20242 D138 -2.99317 -0.00013 -0.02511 0.01557 -0.00953 -3.00270 D139 -0.86287 0.00003 -0.01947 0.00993 -0.00955 -0.87243 D140 -0.00347 0.00085 0.00401 0.00200 0.00611 0.00263 D141 -3.12155 -0.00121 -0.01067 -0.00281 -0.01325 -3.13480 D142 3.11978 0.00138 0.00800 0.00694 0.01492 3.13470 D143 0.00170 -0.00068 -0.00669 0.00214 -0.00443 -0.00274 D144 -3.02197 -0.00144 -0.01695 -0.00862 -0.02555 -3.04752 D145 -0.95755 -0.00116 -0.01761 -0.00682 -0.02441 -0.98197 D146 1.17897 -0.00157 -0.01636 -0.01078 -0.02712 1.15185 D147 1.14845 0.00001 -0.01449 -0.00431 -0.01882 1.12963 D148 -3.07032 0.00029 -0.01515 -0.00251 -0.01768 -3.08800 D149 -0.93379 -0.00012 -0.01390 -0.00647 -0.02039 -0.95418 D150 -0.95941 0.00052 -0.01468 0.00020 -0.01448 -0.97389 D151 1.10500 0.00080 -0.01534 0.00200 -0.01334 1.09166 D152 -3.04165 0.00039 -0.01410 -0.00195 -0.01605 -3.05770 D153 3.09539 0.00191 0.00043 0.01600 0.01644 3.11182 D154 -1.09919 0.00195 0.00356 0.01141 0.01496 -1.08422 D155 1.01367 0.00189 0.00404 0.01129 0.01533 1.02899 D156 -1.03656 -0.00123 -0.00606 0.01103 0.00496 -1.03160 D157 1.05205 -0.00119 -0.00293 0.00643 0.00349 1.05554 D158 -3.11829 -0.00125 -0.00246 0.00631 0.00386 -3.11443 D159 1.04817 -0.00061 -0.00438 0.00527 0.00090 1.04907 D160 3.13678 -0.00057 -0.00125 0.00067 -0.00057 3.13620 D161 -1.03356 -0.00063 -0.00077 0.00055 -0.00021 -1.03376 D162 3.07239 -0.00088 -0.00076 0.00426 0.00350 3.07588 D163 -1.12686 -0.00109 -0.00631 0.00945 0.00317 -1.12369 D164 0.99091 -0.00061 0.00267 0.00257 0.00522 0.99613 D165 0.95474 0.00056 0.00483 0.00069 0.00552 0.96026 D166 3.03868 0.00036 -0.00071 0.00589 0.00519 3.04388 D167 -1.12673 0.00084 0.00826 -0.00100 0.00724 -1.11949 D168 -1.14964 0.00016 0.00045 0.01109 0.01155 -1.13810 D169 0.93429 -0.00004 -0.00509 0.01629 0.01122 0.94551 D170 3.05206 0.00044 0.00389 0.00940 0.01327 3.06533 D171 -0.01579 0.00087 0.00017 0.02320 0.02342 0.00762 D172 -3.13475 0.00026 -0.00398 0.00678 0.00287 -3.13187 D173 3.13977 0.00019 -0.00072 0.01222 0.01154 -3.13188 D174 0.02082 -0.00042 -0.00487 -0.00420 -0.00901 0.01181 D175 -3.11708 -0.00012 -0.00815 0.00874 0.00058 -3.11650 D176 -1.04157 -0.00004 -0.00879 0.01071 0.00190 -1.03967 D177 1.09556 0.00013 -0.00625 0.00994 0.00368 1.09924 D178 1.09726 0.00018 -0.00605 0.01019 0.00414 1.10141 D179 -3.11041 0.00026 -0.00669 0.01215 0.00547 -3.10495 D180 -0.97328 0.00043 -0.00415 0.01139 0.00725 -0.96604 D181 -1.04609 -0.00024 -0.00640 0.00942 0.00303 -1.04306 D182 1.02942 -0.00016 -0.00704 0.01138 0.00435 1.03378 D183 -3.11663 0.00001 -0.00450 0.01062 0.00613 -3.11050 D184 -3.12705 0.00005 0.00325 -0.01280 -0.00956 -3.13661 D185 -1.04199 0.00006 0.00167 -0.01030 -0.00864 -1.05063 D186 1.07794 0.00000 0.00483 -0.01598 -0.01116 1.06679 D187 -1.04330 -0.00010 -0.00239 -0.00435 -0.00674 -1.05003 D188 1.04177 -0.00009 -0.00397 -0.00185 -0.00582 1.03595 D189 -3.12149 -0.00015 -0.00081 -0.00752 -0.00834 -3.12982 D190 1.10055 -0.00010 -0.00224 -0.00193 -0.00417 1.09639 D191 -3.09757 -0.00009 -0.00382 0.00057 -0.00325 -3.10082 D192 -0.97764 -0.00015 -0.00066 -0.00511 -0.00577 -0.98340 D193 3.10307 -0.00013 0.00708 -0.00288 0.00419 3.10727 D194 -1.10567 -0.00006 0.00647 -0.00202 0.00445 -1.10122 D195 1.01062 0.00011 0.00699 -0.00104 0.00594 1.01656 D196 1.01595 -0.00009 0.00947 -0.01206 -0.00259 1.01336 D197 3.09039 -0.00002 0.00886 -0.01120 -0.00234 3.08805 D198 -1.07650 0.00015 0.00938 -0.01023 -0.00085 -1.07735 D199 -1.12315 -0.00005 0.01197 -0.01504 -0.00307 -1.12622 D200 0.95129 0.00002 0.01136 -0.01417 -0.00281 0.94848 D201 3.06758 0.00018 0.01188 -0.01320 -0.00132 3.06626 D202 0.04855 -0.00012 0.00208 -0.01059 -0.00851 0.04005 D203 -3.08731 -0.00014 0.00230 -0.01101 -0.00871 -3.09602 D204 3.12539 0.00002 -0.00203 0.00317 0.00114 3.12653 D205 -0.01047 0.00000 -0.00181 0.00275 0.00093 -0.00954 D206 3.08305 0.00008 -0.00287 0.01194 0.00906 3.09211 D207 -0.05447 0.00015 -0.00051 0.00934 0.00882 -0.04564 D208 0.01032 -0.00003 0.00170 -0.00309 -0.00138 0.00894 D209 -3.12719 0.00004 0.00407 -0.00569 -0.00162 -3.12881 D210 -3.14042 0.00001 -0.00006 0.00006 -0.00000 -3.14043 D211 0.00396 0.00001 0.00053 -0.00099 -0.00046 0.00350 D212 0.00692 -0.00001 0.00016 -0.00037 -0.00021 0.00672 D213 -3.13188 -0.00000 0.00076 -0.00142 -0.00066 -3.13254 D214 3.14082 0.00001 -0.00019 0.00222 0.00203 -3.14034 D215 0.00307 0.00000 0.00092 -0.00053 0.00040 0.00347 D216 0.00203 0.00001 0.00040 0.00116 0.00156 0.00359 D217 -3.13573 0.00000 0.00152 -0.00158 -0.00006 -3.13579 D218 3.13602 -0.00003 -0.00213 0.00265 0.00052 3.13654 D219 -0.00320 -0.00003 -0.00102 0.00018 -0.00084 -0.00403 D220 -0.00174 -0.00003 -0.00102 -0.00008 -0.00110 -0.00284 D221 -3.14096 -0.00004 0.00010 -0.00255 -0.00246 3.13977 D222 -0.00371 0.00004 -0.00034 0.00169 0.00135 -0.00236 D223 3.13385 -0.00003 -0.00266 0.00424 0.00158 3.13543 D224 3.14025 0.00004 0.00077 -0.00077 0.00000 3.14025 D225 -0.00537 -0.00003 -0.00155 0.00178 0.00023 -0.00515 Item Value Threshold Converged? Maximum Force 0.005649 0.000450 NO RMS Force 0.000978 0.000300 NO Maximum Displacement 0.336509 0.001800 NO RMS Displacement 0.059953 0.001200 NO Predicted change in Energy=-1.334693D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS4 Framework group C1[X(C27H39BN6NiS4)] Deg. of freedom 228 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 -1.233404 0.015274 0.039586 2 16 0 -1.411868 1.500626 -1.622806 3 16 0 -2.956674 2.720038 -1.031104 4 16 0 -2.250114 3.279676 0.798981 5 16 0 -1.925998 1.421571 1.654360 6 7 0 0.991641 -1.080694 1.203214 7 7 0 -0.601157 -1.554167 2.622371 8 7 0 0.725980 -1.464611 -1.272611 9 7 0 -1.148198 -1.902645 -2.304312 10 7 0 1.879374 0.643334 -0.489680 11 7 0 2.043002 2.822933 -0.307852 12 5 0 1.690271 -0.898699 -0.181455 13 6 0 -0.367885 -1.035682 1.378242 14 6 0 1.601139 -1.548344 2.362245 15 1 0 2.679054 -1.647458 2.451100 16 6 0 0.615890 -1.833184 3.250171 17 1 0 0.671687 -2.217134 4.262985 18 6 0 -1.902002 -1.964349 3.249004 19 6 0 -3.015923 -1.998900 2.198774 20 1 0 -3.934844 -2.349205 2.694348 21 1 0 -3.207543 -1.014976 1.750657 22 1 0 -2.752340 -2.712344 1.400476 23 6 0 -2.239445 -1.009558 4.405622 24 1 0 -3.154217 -1.361083 4.908716 25 1 0 -1.421414 -0.999200 5.145333 26 1 0 -2.404117 0.012853 4.037659 27 6 0 -1.742482 -3.400552 3.798308 28 1 0 -2.730443 -3.760131 4.124613 29 1 0 -1.362659 -4.074438 3.013769 30 1 0 -1.068284 -3.445156 4.666099 31 6 0 -0.618387 -1.228877 -1.242330 32 6 0 1.042299 -2.253373 -2.370129 33 1 0 2.061416 -2.555496 -2.594219 34 6 0 -0.121651 -2.530521 -3.014475 35 1 0 -0.309105 -3.117691 -3.907256 36 6 0 -2.582245 -2.047673 -2.720832 37 6 0 -3.539633 -1.435728 -1.691346 38 1 0 -4.565167 -1.668490 -2.019670 39 1 0 -3.383501 -1.877549 -0.696383 40 1 0 -3.430944 -0.345320 -1.619336 41 6 0 -2.769558 -1.358088 -4.084101 42 1 0 -3.812924 -1.485462 -4.413482 43 1 0 -2.550091 -0.283028 -3.996055 44 1 0 -2.110612 -1.800150 -4.848853 45 6 0 -2.895679 -3.554532 -2.834225 46 1 0 -3.962902 -3.680377 -3.073293 47 1 0 -2.311271 -4.041569 -3.629329 48 1 0 -2.686062 -4.060087 -1.877582 49 6 0 1.701549 1.686438 0.324660 50 1 0 1.304392 1.616722 1.333625 51 6 0 2.347332 1.129619 -1.694430 52 1 0 2.571884 0.462402 -2.523707 53 6 0 2.446007 2.487677 -1.590966 54 1 0 2.762032 3.237844 -2.308712 55 6 0 2.011667 4.224016 0.223813 56 6 0 1.498833 4.216013 1.669195 57 1 0 1.462458 5.256828 2.022097 58 1 0 0.484721 3.790059 1.733349 59 1 0 2.177092 3.654045 2.331293 60 6 0 3.446448 4.774440 0.172831 61 1 0 3.446128 5.802898 0.564646 62 1 0 4.120170 4.159234 0.789522 63 1 0 3.827242 4.798748 -0.860308 64 6 0 1.081262 5.047945 -0.683194 65 1 0 1.016810 6.073258 -0.288180 66 1 0 1.474317 5.102036 -1.710888 67 1 0 0.073397 4.604940 -0.703958 68 6 0 3.122331 -1.658626 -0.198969 69 6 0 3.142743 -3.067986 -0.097495 70 1 0 2.187993 -3.608904 -0.048310 71 6 0 4.340260 -3.787519 -0.051744 72 1 0 4.323030 -4.878864 0.025896 73 6 0 5.565914 -3.105754 -0.102857 74 1 0 6.507106 -3.662206 -0.068715 75 6 0 5.574836 -1.710426 -0.195017 76 1 0 6.525510 -1.169824 -0.230648 77 6 0 4.364381 -1.000318 -0.240780 78 1 0 4.397904 0.093528 -0.307116 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0853806 0.0814689 0.0667189 Standard basis: def2TZVPP (5D, 7F) There are 2081 symmetry adapted cartesian basis functions of A symmetry. There are 1832 symmetry adapted basis functions of A symmetry. 1832 basis functions, 2803 primitive gaussians, 2081 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6825.9619178077 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 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= 78. 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= 232903 NPrTT= 650294 LenC2= 179993 LenP2D= 345182. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 110 by ecpmxn. NBasis= 1832 RedAO= T EigKep= 6.30D-06 NBF= 1832 NBsUse= 1832 1.00D-06 EigRej= -1.00D+00 NBFU= 1832 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.933121 0.000323 -0.000777 -0.359562 Ang= 42.15 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= 71179923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3044. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 4556 1370. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3044. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 4331 2333. EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.02427 SCF Done: E(RMN15L) = -4506.15067817 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 232903 NPrTT= 650294 LenC2= 179993 LenP2D= 345182. 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 -0.001006968 -0.000455628 -0.000238905 2 16 0.000554263 0.000307377 -0.000764117 3 16 0.000343264 0.000029045 0.000258486 4 16 -0.000286197 -0.000481452 -0.001018889 5 16 0.000682090 0.000474779 0.001087280 6 7 -0.000037923 -0.000958347 0.000046082 7 7 -0.000601783 0.000669152 -0.000448373 8 7 -0.000580867 -0.000076162 0.001388469 9 7 0.000261308 0.000133573 -0.000255788 10 7 -0.000837416 0.001262156 -0.000460243 11 7 0.000340138 0.000125914 0.001340151 12 5 -0.000412022 -0.000346302 0.000458623 13 6 0.000868972 0.000134014 0.000688572 14 6 -0.000496547 0.000475816 -0.000588868 15 1 0.000000193 -0.000530684 0.000121696 16 6 -0.000057328 0.000590913 0.000973073 17 1 0.000278619 -0.000499048 0.000217115 18 6 -0.000260508 0.000154916 0.000121445 19 6 0.000018387 -0.000047195 -0.000576182 20 1 0.000005394 -0.000211247 -0.000103923 21 1 -0.000169559 -0.000246278 -0.000310858 22 1 0.000459566 -0.000619255 -0.000029684 23 6 0.000639474 0.000067508 -0.000281269 24 1 0.000043504 0.000104403 0.000173854 25 1 0.000013831 0.000061391 0.000007415 26 1 -0.000091783 -0.000089905 0.000078063 27 6 -0.000068669 -0.000082980 -0.001271813 28 1 -0.000101338 -0.000100345 -0.000267951 29 1 0.000142919 0.000022913 0.000156077 30 1 -0.000064066 0.000287561 0.000034861 31 6 -0.000235361 -0.000427819 -0.000419404 32 6 0.000420020 -0.000584600 -0.000521852 33 1 -0.000449783 -0.000337606 0.000136602 34 6 0.000743871 -0.000962199 0.000093942 35 1 -0.000432674 -0.000072406 0.000242593 36 6 0.000231082 -0.000161518 0.000385453 37 6 0.000060064 0.000340313 -0.000484896 38 1 -0.000058552 0.000060000 0.000018321 39 1 -0.000445578 0.000779275 0.000534316 40 1 -0.000162835 -0.000070510 0.000144726 41 6 -0.000037771 0.001056482 0.000059204 42 1 -0.000062363 0.000078988 0.000122139 43 1 -0.000164378 -0.000061046 -0.000260435 44 1 0.000122988 0.000024103 0.000025721 45 6 -0.000221171 0.000657051 -0.001155559 46 1 -0.000060508 0.000012984 -0.000280242 47 1 0.000222018 0.000114328 0.000001736 48 1 -0.000041920 0.000091561 0.000325867 49 6 -0.001204118 -0.000027504 0.000770009 50 1 -0.000150236 -0.000006122 -0.000177078 51 6 0.000615498 -0.002167960 0.000100309 52 1 -0.000435899 0.000167960 0.000253598 53 6 0.000784962 -0.000114589 -0.001133342 54 1 -0.000035075 0.000509275 0.000460984 55 6 -0.000365210 -0.000350809 -0.000228165 56 6 0.001577477 -0.000515372 0.000103808 57 1 0.000053736 -0.000098559 -0.000104331 58 1 -0.000098690 0.000107673 -0.000126606 59 1 0.000334758 0.000142033 0.000040035 60 6 -0.000056724 -0.000181943 0.000429008 61 1 0.000033696 -0.000013651 -0.000070477 62 1 -0.000055256 0.000108678 -0.000082074 63 1 -0.000177369 0.000197566 -0.000198065 64 6 -0.000197010 0.000597526 0.000148969 65 1 -0.000106071 -0.000062458 0.000026624 66 1 -0.000145408 0.000064420 0.000090941 67 1 -0.000094748 -0.000338602 0.000486186 68 6 0.000771938 -0.000384651 0.000006398 69 6 -0.000145966 0.000386627 0.000354253 70 1 -0.000046041 0.000212790 -0.000199697 71 6 0.000252928 0.000219688 0.000348063 72 1 -0.000172541 -0.000091120 -0.000207813 73 6 0.000224955 0.000163875 -0.000041749 74 1 -0.000181194 -0.000224241 0.000070949 75 6 -0.000095781 0.000203479 -0.000499679 76 1 -0.000003065 -0.000081423 0.000250058 77 6 -0.000247422 0.000248375 -0.000564625 78 1 0.000357777 0.000635056 0.000190874 ------------------------------------------------------------------- Cartesian Forces: Max 0.002167960 RMS 0.000454529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002865519 RMS 0.000593738 Search for a local minimum. Step number 11 out of a maximum of 468 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 7 8 9 10 11 DE= -9.83D-04 DEPred=-1.33D-03 R= 7.37D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 6.0000D-01 7.0533D-01 Trust test= 7.37D-01 RLast= 2.35D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 1 0 0 1 -1 0 0 1 0 Eigenvalues --- 0.00226 0.00289 0.00309 0.00334 0.00373 Eigenvalues --- 0.00414 0.00420 0.00450 0.00453 0.00474 Eigenvalues --- 0.00539 0.00586 0.00752 0.01026 0.01198 Eigenvalues --- 0.01287 0.01338 0.01413 0.01480 0.01561 Eigenvalues --- 0.01653 0.01907 0.02037 0.02110 0.02149 Eigenvalues --- 0.02214 0.02245 0.02267 0.02275 0.02276 Eigenvalues --- 0.02284 0.02291 0.02404 0.02479 0.02480 Eigenvalues --- 0.02513 0.02518 0.02593 0.02594 0.02613 Eigenvalues --- 0.02626 0.02759 0.03074 0.03349 0.03909 Eigenvalues --- 0.04132 0.04343 0.04527 0.04799 0.04899 Eigenvalues --- 0.05148 0.05255 0.05386 0.05416 0.05458 Eigenvalues --- 0.05498 0.05519 0.05534 0.05543 0.05583 Eigenvalues --- 0.05609 0.05628 0.05687 0.05726 0.05761 Eigenvalues --- 0.05775 0.05805 0.05839 0.05853 0.05862 Eigenvalues --- 0.05912 0.05964 0.06009 0.06037 0.06243 Eigenvalues --- 0.06565 0.07776 0.09729 0.10084 0.11637 Eigenvalues --- 0.12477 0.13251 0.13677 0.14273 0.14855 Eigenvalues --- 0.14936 0.15263 0.15359 0.15484 0.15673 Eigenvalues --- 0.15812 0.15937 0.15986 0.15998 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 0.16007 0.16010 0.16079 Eigenvalues --- 0.16273 0.16404 0.16766 0.17006 0.18068 Eigenvalues --- 0.20035 0.20823 0.21626 0.21971 0.22002 Eigenvalues --- 0.22829 0.22838 0.22935 0.23139 0.23406 Eigenvalues --- 0.23488 0.23628 0.23715 0.24185 0.24611 Eigenvalues --- 0.24893 0.25385 0.25905 0.26265 0.27529 Eigenvalues --- 0.27900 0.28861 0.29168 0.29224 0.29452 Eigenvalues --- 0.29689 0.29903 0.29953 0.30099 0.30227 Eigenvalues --- 0.30755 0.30882 0.31252 0.31463 0.32772 Eigenvalues --- 0.32938 0.35762 0.40114 0.40415 0.41217 Eigenvalues --- 0.42122 0.43954 0.44340 0.44435 0.45287 Eigenvalues --- 0.46642 0.46968 0.47987 0.48102 0.48346 Eigenvalues --- 0.49351 0.50069 0.50423 0.50693 0.51166 Eigenvalues --- 0.51263 0.51272 0.51288 0.51306 0.51315 Eigenvalues --- 0.51329 0.51341 0.51350 0.51352 0.51367 Eigenvalues --- 0.51384 0.51390 0.51395 0.51402 0.51409 Eigenvalues --- 0.51444 0.51450 0.51465 0.51468 0.51475 Eigenvalues --- 0.51503 0.51540 0.51655 0.51734 0.52201 Eigenvalues --- 0.53003 0.53519 0.56048 0.56570 0.57053 Eigenvalues --- 0.57533 0.57611 0.57630 0.57634 0.57655 Eigenvalues --- 0.57671 0.57700 0.57717 0.57735 0.57796 Eigenvalues --- 0.57812 0.58059 0.59698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-7.55456720D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.19524 0.08268 -0.27792 Iteration 1 RMS(Cart)= 0.04882646 RMS(Int)= 0.00041351 Iteration 2 RMS(Cart)= 0.00086077 RMS(Int)= 0.00001698 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00001697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22626 0.00016 0.00137 0.00167 0.00303 4.22929 R2 4.25287 -0.00037 -0.00116 -0.00111 -0.00229 4.25058 R3 3.60815 -0.00068 0.00015 -0.00116 -0.00099 3.60716 R4 3.57026 -0.00128 0.00174 -0.00677 -0.00503 3.56524 R5 3.88361 -0.00030 -0.00104 0.00040 -0.00063 3.88298 R6 3.85506 0.00000 0.00007 -0.00070 -0.00062 3.85444 R7 3.91373 0.00106 0.00010 0.00500 0.00510 3.91884 R8 2.95095 -0.00041 0.00097 -0.00088 0.00006 2.95101 R9 2.59173 -0.00121 0.00074 -0.00081 -0.00007 2.59166 R10 2.62770 0.00052 -0.00115 0.00175 0.00060 2.62829 R11 2.58492 -0.00203 0.00119 -0.00313 -0.00194 2.58298 R12 2.64101 -0.00032 0.00005 0.00011 0.00015 2.64117 R13 2.83655 -0.00204 0.00269 -0.00506 -0.00236 2.83419 R14 2.95229 -0.00002 0.00117 -0.00233 -0.00115 2.95114 R15 2.57988 -0.00175 0.00072 -0.00150 -0.00077 2.57911 R16 2.62308 0.00094 -0.00154 0.00230 0.00075 2.62383 R17 2.57895 -0.00208 0.00160 -0.00482 -0.00321 2.57575 R18 2.64045 -0.00080 0.00056 -0.00015 0.00041 2.64087 R19 2.83523 -0.00269 0.00317 -0.00645 -0.00329 2.83194 R20 2.99307 -0.00106 0.00162 -0.00213 -0.00051 2.99256 R21 2.52322 -0.00091 0.00055 -0.00121 -0.00065 2.52257 R22 2.60952 0.00063 -0.00129 0.00188 0.00059 2.61011 R23 2.54116 -0.00157 0.00064 -0.00185 -0.00121 2.53995 R24 2.61929 0.00087 -0.00073 0.00149 0.00076 2.62006 R25 2.83250 -0.00086 0.00081 -0.00221 -0.00140 2.83110 R26 3.06380 0.00148 -0.00171 0.00197 0.00026 3.06406 R27 2.05244 -0.00048 0.00082 -0.00115 -0.00032 2.05211 R28 2.56353 0.00076 -0.00040 0.00090 0.00049 2.56403 R29 2.04957 -0.00034 0.00078 -0.00093 -0.00016 2.04941 R30 2.89381 0.00094 -0.00031 0.00110 0.00079 2.89460 R31 2.90506 -0.00057 0.00121 -0.00182 -0.00060 2.90445 R32 2.92136 -0.00092 0.00165 -0.00194 -0.00029 2.92107 R33 2.08104 -0.00005 -0.00047 0.00028 -0.00019 2.08085 R34 2.07494 0.00043 -0.00030 0.00057 0.00028 2.07522 R35 2.08364 0.00053 0.00001 0.00076 0.00077 2.08441 R36 2.08169 0.00012 -0.00033 0.00042 0.00009 2.08178 R37 2.08424 0.00005 -0.00034 0.00013 -0.00021 2.08403 R38 2.07684 0.00004 -0.00027 0.00033 0.00006 2.07690 R39 2.08028 -0.00018 -0.00041 0.00020 -0.00021 2.08006 R40 2.08204 0.00013 -0.00032 0.00018 -0.00013 2.08191 R41 2.07835 0.00029 -0.00020 0.00072 0.00052 2.07887 R42 2.05285 -0.00056 0.00083 -0.00106 -0.00022 2.05263 R43 2.56806 0.00022 -0.00041 0.00097 0.00055 2.56861 R44 2.05013 -0.00030 0.00078 -0.00073 0.00005 2.05018 R45 2.89745 0.00051 0.00032 0.00010 0.00042 2.89787 R46 2.90865 -0.00086 0.00182 -0.00246 -0.00064 2.90802 R47 2.91638 -0.00084 0.00110 -0.00138 -0.00028 2.91611 R48 2.08187 -0.00004 -0.00040 0.00034 -0.00006 2.08181 R49 2.07830 0.00103 -0.00029 0.00070 0.00041 2.07871 R50 2.07525 0.00002 -0.00090 0.00048 -0.00043 2.07482 R51 2.08156 0.00000 -0.00033 0.00024 -0.00009 2.08147 R52 2.08013 0.00031 0.00001 0.00092 0.00093 2.08107 R53 2.08254 0.00010 -0.00067 0.00006 -0.00061 2.08193 R54 2.08038 -0.00017 -0.00045 0.00031 -0.00014 2.08024 R55 2.07950 0.00021 -0.00015 0.00064 0.00049 2.07998 R56 2.08272 0.00026 -0.00020 0.00025 0.00005 2.08278 R57 2.05329 -0.00001 0.00045 -0.00054 -0.00009 2.05321 R58 2.05564 -0.00046 0.00079 -0.00106 -0.00027 2.05537 R59 2.58054 0.00012 -0.00021 0.00036 0.00015 2.58069 R60 2.05084 -0.00063 0.00089 -0.00120 -0.00031 2.05053 R61 2.89825 -0.00153 0.00232 -0.00317 -0.00085 2.89739 R62 2.90561 -0.00002 0.00037 -0.00075 -0.00039 2.90523 R63 2.90746 -0.00032 0.00209 -0.00158 0.00051 2.90797 R64 2.07798 0.00001 -0.00040 0.00041 0.00001 2.07799 R65 2.08211 -0.00016 0.00018 0.00008 0.00026 2.08237 R66 2.08232 0.00020 -0.00026 0.00017 -0.00009 2.08223 R67 2.07977 0.00000 -0.00031 0.00036 0.00005 2.07982 R68 2.08101 0.00007 -0.00028 0.00013 -0.00015 2.08086 R69 2.08125 -0.00008 0.00001 -0.00004 -0.00003 2.08122 R70 2.07995 0.00009 -0.00034 0.00030 -0.00004 2.07991 R71 2.08177 -0.00018 -0.00013 -0.00002 -0.00015 2.08161 R72 2.08082 0.00059 -0.00044 0.00063 0.00020 2.08102 R73 2.67048 0.00037 -0.00082 0.00121 0.00040 2.67087 R74 2.65761 0.00101 -0.00105 0.00166 0.00061 2.65822 R75 2.07574 -0.00027 0.00016 -0.00042 -0.00026 2.07548 R76 2.64147 0.00008 -0.00029 0.00049 0.00021 2.64168 R77 2.06781 -0.00028 0.00053 -0.00089 -0.00036 2.06745 R78 2.65212 -0.00004 -0.00062 0.00077 0.00015 2.65227 R79 2.06720 -0.00030 0.00043 -0.00071 -0.00029 2.06691 R80 2.64259 0.00003 -0.00052 0.00064 0.00011 2.64270 R81 2.06776 -0.00026 0.00041 -0.00069 -0.00028 2.06748 R82 2.65340 0.00010 -0.00061 0.00078 0.00017 2.65357 R83 2.07183 -0.00055 0.00051 -0.00091 -0.00040 2.07144 A1 1.66470 0.00026 -0.00077 0.00388 0.00310 1.66780 A2 2.74631 -0.00073 -0.00239 -0.00479 -0.00718 2.73913 A3 1.52977 -0.00030 0.00059 -0.00326 -0.00271 1.52707 A4 1.55120 0.00004 0.00093 0.00313 0.00414 1.55534 A5 1.53647 0.00005 -0.00204 -0.00115 -0.00323 1.53324 A6 1.81321 -0.00011 0.00016 -0.00650 -0.00640 1.80682 A7 1.73221 -0.00004 0.00081 0.00144 0.00224 1.73445 A8 1.75035 -0.00003 0.00104 0.00092 0.00192 1.75228 A9 1.88856 -0.00035 0.00161 -0.00309 -0.00158 1.88698 A10 2.15655 -0.00065 0.00139 -0.00233 -0.00095 2.15559 A11 2.19222 0.00081 -0.00108 0.00315 0.00207 2.19429 A12 1.91683 -0.00011 -0.00002 -0.00008 -0.00010 1.91673 A13 1.91318 0.00092 -0.00127 0.00278 0.00149 1.91468 A14 2.25373 -0.00283 0.00225 -0.00756 -0.00531 2.24841 A15 2.10901 0.00189 -0.00081 0.00357 0.00274 2.11175 A16 2.12912 -0.00093 -0.00008 -0.00525 -0.00532 2.12380 A17 2.23625 0.00123 0.00009 0.00604 0.00608 2.24233 A18 1.91778 -0.00030 -0.00003 -0.00068 -0.00073 1.91705 A19 1.90937 0.00125 -0.00185 0.00329 0.00143 1.91079 A20 2.25857 -0.00195 0.00378 -0.00762 -0.00391 2.25467 A21 2.11494 0.00070 -0.00206 0.00422 0.00210 2.11703 A22 2.24721 -0.00223 0.00094 -0.00418 -0.00332 2.24389 A23 2.15686 0.00143 0.00008 0.00320 0.00321 2.16008 A24 1.87771 0.00084 -0.00115 0.00213 0.00094 1.87864 A25 1.88056 0.00094 -0.00149 0.00251 0.00099 1.88155 A26 2.23680 -0.00287 0.00351 -0.00701 -0.00354 2.23326 A27 2.16582 0.00193 -0.00196 0.00449 0.00249 2.16831 A28 1.87649 0.00077 -0.00162 -0.00066 -0.00232 1.87417 A29 1.91712 -0.00177 0.00462 -0.01067 -0.00608 1.91104 A30 1.92850 -0.00015 -0.00063 0.00259 0.00198 1.93047 A31 1.86549 -0.00097 0.00128 -0.00494 -0.00369 1.86179 A32 1.94750 -0.00016 -0.00055 0.00397 0.00341 1.95091 A33 1.92706 0.00218 -0.00286 0.00896 0.00611 1.93317 A34 1.95837 -0.00000 -0.00114 0.00069 -0.00044 1.95793 A35 2.44808 -0.00039 -0.00003 -0.00070 -0.00076 2.44732 A36 1.84698 0.00035 0.00017 -0.00009 0.00007 1.84704 A37 2.13401 -0.00013 0.00188 -0.00266 -0.00077 2.13323 A38 1.87323 -0.00025 0.00010 0.00002 0.00010 1.87333 A39 2.27588 0.00038 -0.00194 0.00256 0.00062 2.27650 A40 1.87185 -0.00088 0.00090 -0.00182 -0.00094 1.87091 A41 2.13526 0.00006 0.00204 -0.00318 -0.00114 2.13412 A42 2.27601 0.00082 -0.00295 0.00506 0.00212 2.27813 A43 1.92864 -0.00067 -0.00016 -0.00382 -0.00399 1.92466 A44 1.91198 0.00053 -0.00004 0.00092 0.00087 1.91284 A45 1.88892 -0.00034 0.00077 -0.00163 -0.00085 1.88807 A46 1.95017 -0.00010 -0.00141 -0.00040 -0.00182 1.94835 A47 1.87317 0.00091 0.00031 0.00487 0.00518 1.87835 A48 1.90956 -0.00034 0.00062 0.00011 0.00073 1.91029 A49 1.88130 0.00023 -0.00060 0.00171 0.00111 1.88240 A50 1.96776 -0.00029 -0.00189 -0.00195 -0.00384 1.96392 A51 1.91479 0.00080 0.00017 0.00246 0.00262 1.91741 A52 1.89978 -0.00011 0.00107 -0.00068 0.00039 1.90017 A53 1.89596 -0.00030 0.00131 -0.00105 0.00025 1.89621 A54 1.90293 -0.00033 0.00008 -0.00049 -0.00041 1.90251 A55 1.90466 -0.00013 -0.00039 0.00011 -0.00028 1.90438 A56 1.92584 -0.00004 0.00053 -0.00055 -0.00002 1.92582 A57 1.93776 0.00015 -0.00089 0.00062 -0.00027 1.93749 A58 1.88873 -0.00000 0.00079 -0.00097 -0.00018 1.88855 A59 1.90218 0.00001 0.00013 0.00002 0.00015 1.90233 A60 1.90387 0.00001 -0.00013 0.00074 0.00061 1.90447 A61 1.89249 -0.00044 0.00170 -0.00104 0.00066 1.89315 A62 1.92921 0.00028 -0.00140 0.00158 0.00018 1.92939 A63 1.96199 0.00010 -0.00134 -0.00046 -0.00180 1.96020 A64 1.89724 0.00004 0.00105 -0.00068 0.00037 1.89761 A65 1.87866 0.00011 0.00084 -0.00039 0.00045 1.87911 A66 1.90256 -0.00009 -0.00068 0.00090 0.00021 1.90277 A67 2.03679 0.00046 0.00015 0.00300 0.00313 2.03992 A68 2.38436 -0.00070 -0.00119 -0.00312 -0.00435 2.38000 A69 1.85436 0.00021 0.00057 -0.00014 0.00043 1.85479 A70 2.13522 -0.00007 0.00139 -0.00244 -0.00105 2.13416 A71 1.87088 -0.00007 0.00021 0.00011 0.00032 1.87120 A72 2.27705 0.00014 -0.00160 0.00230 0.00069 2.27774 A73 1.87195 -0.00112 0.00115 -0.00284 -0.00168 1.87027 A74 2.13473 0.00016 0.00166 -0.00289 -0.00123 2.13350 A75 2.27649 0.00096 -0.00283 0.00574 0.00290 2.27939 A76 1.95179 -0.00032 0.00216 -0.00476 -0.00260 1.94919 A77 1.89536 -0.00001 0.00046 -0.00144 -0.00098 1.89438 A78 1.88483 -0.00032 -0.00012 -0.00165 -0.00176 1.88307 A79 1.91760 0.00039 -0.00308 0.00053 -0.00257 1.91503 A80 1.88832 0.00019 -0.00018 0.00346 0.00327 1.89159 A81 1.92586 0.00006 0.00083 0.00395 0.00478 1.93064 A82 1.87216 0.00001 -0.00107 0.00055 -0.00052 1.87164 A83 1.93741 0.00018 0.00099 0.00112 0.00212 1.93953 A84 1.95899 0.00027 -0.00137 0.00022 -0.00115 1.95784 A85 1.89325 -0.00010 0.00053 -0.00069 -0.00016 1.89309 A86 1.89807 -0.00015 0.00171 -0.00070 0.00101 1.89907 A87 1.90236 -0.00022 -0.00070 -0.00056 -0.00125 1.90110 A88 1.90531 -0.00025 -0.00014 -0.00011 -0.00025 1.90506 A89 1.92032 0.00015 -0.00193 -0.00020 -0.00213 1.91819 A90 1.94137 -0.00005 0.00254 0.00063 0.00317 1.94454 A91 1.90256 0.00005 -0.00048 -0.00007 -0.00056 1.90199 A92 1.88860 0.00010 0.00046 -0.00049 -0.00004 1.88856 A93 1.90505 -0.00000 -0.00044 0.00022 -0.00022 1.90483 A94 1.90123 -0.00038 0.00222 0.00012 0.00234 1.90357 A95 1.95776 0.00014 -0.00131 -0.00044 -0.00176 1.95599 A96 1.92354 0.00025 -0.00227 0.00043 -0.00185 1.92169 A97 1.88319 0.00008 0.00168 -0.00014 0.00153 1.88472 A98 1.89698 0.00002 0.00113 -0.00076 0.00038 1.89736 A99 1.89984 -0.00011 -0.00125 0.00076 -0.00051 1.89933 A100 1.91724 -0.00046 0.00122 -0.00196 -0.00073 1.91651 A101 2.17110 0.00046 -0.00109 0.00196 0.00085 2.17195 A102 2.19422 -0.00001 -0.00020 -0.00014 -0.00036 2.19386 A103 2.11654 0.00005 0.00187 -0.00217 -0.00031 2.11624 A104 1.88452 -0.00063 0.00068 -0.00132 -0.00064 1.88388 A105 2.28212 0.00058 -0.00254 0.00349 0.00094 2.28306 A106 1.86468 -0.00068 0.00075 -0.00135 -0.00061 1.86407 A107 2.12906 0.00029 0.00178 -0.00192 -0.00014 2.12892 A108 2.28945 0.00039 -0.00253 0.00326 0.00073 2.29018 A109 1.91388 -0.00104 0.00305 -0.00656 -0.00350 1.91038 A110 1.87900 0.00047 -0.00195 0.00318 0.00121 1.88022 A111 1.87980 0.00043 -0.00184 0.00294 0.00108 1.88088 A112 1.92318 0.00007 0.00151 -0.00033 0.00119 1.92437 A113 1.93495 0.00005 -0.00009 -0.00156 -0.00165 1.93331 A114 1.93161 0.00001 -0.00074 0.00242 0.00167 1.93328 A115 1.88449 -0.00017 -0.00014 -0.00004 -0.00019 1.88431 A116 1.94406 0.00024 -0.00090 0.00012 -0.00079 1.94327 A117 1.94240 -0.00037 0.00074 -0.00104 -0.00029 1.94210 A118 1.89314 -0.00000 0.00098 -0.00029 0.00069 1.89383 A119 1.88625 0.00027 0.00001 0.00026 0.00027 1.88652 A120 1.91175 0.00005 -0.00064 0.00099 0.00036 1.91211 A121 1.89911 -0.00004 0.00072 -0.00017 0.00055 1.89966 A122 1.93086 0.00008 -0.00057 0.00064 0.00006 1.93092 A123 1.94082 0.00043 -0.00198 0.00135 -0.00063 1.94020 A124 1.89955 -0.00008 0.00071 -0.00089 -0.00018 1.89937 A125 1.88961 -0.00023 0.00150 -0.00134 0.00016 1.88977 A126 1.90300 -0.00018 -0.00026 0.00031 0.00004 1.90304 A127 1.89938 0.00005 -0.00021 -0.00010 -0.00031 1.89907 A128 1.93958 0.00002 0.00048 0.00030 0.00079 1.94037 A129 1.92748 0.00003 -0.00073 0.00015 -0.00058 1.92691 A130 1.88594 -0.00002 0.00016 -0.00056 -0.00040 1.88554 A131 1.90493 -0.00009 0.00015 -0.00048 -0.00033 1.90460 A132 1.90577 0.00001 0.00016 0.00065 0.00081 1.90658 A133 2.07081 -0.00038 0.00155 -0.00214 -0.00061 2.07021 A134 2.16640 0.00092 -0.00161 0.00225 0.00062 2.16702 A135 2.04454 -0.00056 0.00030 -0.00059 -0.00030 2.04424 A136 2.07348 -0.00011 0.00022 -0.00018 0.00003 2.07352 A137 2.12716 0.00030 -0.00029 0.00036 0.00008 2.12724 A138 2.08253 -0.00019 0.00007 -0.00018 -0.00011 2.08242 A139 2.09697 -0.00001 0.00013 -0.00010 0.00003 2.09700 A140 2.09086 0.00003 0.00009 -0.00003 0.00006 2.09091 A141 2.09536 -0.00002 -0.00022 0.00013 -0.00008 2.09527 A142 2.09804 -0.00005 -0.00006 0.00006 -0.00001 2.09803 A143 2.08597 0.00006 -0.00006 0.00010 0.00003 2.08601 A144 2.09917 -0.00001 0.00013 -0.00016 -0.00003 2.09914 A145 2.09516 -0.00004 -0.00013 0.00007 -0.00006 2.09510 A146 2.09586 0.00003 -0.00007 0.00003 -0.00003 2.09583 A147 2.09216 0.00001 0.00019 -0.00010 0.00009 2.09225 A148 2.12194 0.00013 0.00004 0.00010 0.00014 2.12208 A149 2.08958 0.00042 -0.00146 0.00182 0.00036 2.08994 A150 2.07166 -0.00055 0.00143 -0.00193 -0.00050 2.07116 A151 3.19447 -0.00004 -0.00018 0.00062 0.00040 3.19487 A152 3.12839 0.00013 -0.00350 0.00669 0.00321 3.13160 D1 -0.53549 -0.00008 -0.00326 -0.00872 -0.01196 -0.54745 D2 -2.28178 -0.00045 -0.00255 -0.02402 -0.02654 -2.30832 D3 2.61931 -0.00021 0.00024 -0.01540 -0.01517 2.60414 D4 -0.04814 -0.00003 0.00535 0.01044 0.01579 -0.03235 D5 2.70449 -0.00073 0.00296 0.00688 0.00989 2.71438 D6 -0.27862 0.00050 0.00462 0.00654 0.01113 -0.26748 D7 2.55133 0.00036 -0.00070 0.00611 0.00538 2.55671 D8 -2.04727 0.00004 0.00551 -0.00912 -0.00359 -2.05086 D9 0.78268 -0.00010 0.00019 -0.00955 -0.00934 0.77333 D10 1.10216 0.00019 0.00234 -0.00251 -0.00016 1.10201 D11 -2.35107 0.00005 -0.00298 -0.00293 -0.00591 -2.35698 D12 1.79126 -0.00131 -0.00544 -0.00652 -0.01196 1.77930 D13 -1.19530 -0.00110 -0.00032 -0.00401 -0.00434 -1.19964 D14 -0.96220 -0.00061 -0.00328 -0.00249 -0.00581 -0.96801 D15 2.33442 -0.00040 0.00185 0.00003 0.00182 2.33624 D16 0.95830 0.00016 0.00011 0.00556 0.00563 0.96393 D17 -0.95647 -0.00025 0.00377 -0.00146 0.00231 -0.95416 D18 0.61332 0.00011 -0.00589 -0.00778 -0.01367 0.59965 D19 -0.55065 -0.00023 0.00137 -0.01278 -0.01143 -0.56208 D20 1.47315 -0.00189 0.00441 -0.02463 -0.02023 1.45292 D21 -2.67978 -0.00044 0.00349 -0.01880 -0.01532 -2.69510 D22 2.36981 0.00004 0.00318 -0.00821 -0.00503 2.36478 D23 -1.88957 -0.00162 0.00622 -0.02005 -0.01383 -1.90340 D24 0.24069 -0.00017 0.00530 -0.01422 -0.00892 0.23176 D25 -0.45806 0.00008 -0.00245 0.00929 0.00683 -0.45123 D26 2.88870 0.00028 0.00101 0.00973 0.01075 2.89944 D27 2.87425 -0.00028 -0.00385 0.00491 0.00105 2.87530 D28 -0.06218 -0.00007 -0.00039 0.00536 0.00496 -0.05722 D29 0.21481 -0.00017 -0.00084 -0.00645 -0.00727 0.20754 D30 -2.91546 0.00027 -0.00317 -0.00072 -0.00389 -2.91935 D31 -3.12231 -0.00001 0.00094 -0.00271 -0.00174 -3.12405 D32 0.03061 0.00043 -0.00139 0.00301 0.00164 0.03224 D33 -2.77165 -0.00012 0.00720 -0.01122 -0.00402 -2.77567 D34 0.07042 -0.00028 0.00195 -0.01153 -0.00959 0.06082 D35 0.50055 -0.00005 0.00578 -0.00078 0.00499 0.50554 D36 -2.94056 -0.00021 0.00053 -0.00109 -0.00059 -2.94115 D37 -0.05308 0.00060 -0.00286 0.01367 0.01082 -0.04226 D38 3.09998 0.00037 -0.00171 0.00834 0.00666 3.10665 D39 2.97057 0.00013 -0.00129 0.00328 0.00194 2.97252 D40 -0.15955 -0.00010 -0.00014 -0.00206 -0.00221 -0.16176 D41 0.19925 -0.00074 0.00626 -0.05340 -0.04713 0.15211 D42 -1.95672 -0.00052 0.00818 -0.05094 -0.04275 -1.99948 D43 2.24564 -0.00021 0.00700 -0.05064 -0.04363 2.20200 D44 -2.79897 -0.00055 0.00470 -0.04176 -0.03707 -2.83604 D45 1.32824 -0.00033 0.00662 -0.03930 -0.03269 1.29555 D46 -0.75258 -0.00002 0.00544 -0.03900 -0.03357 -0.78615 D47 0.73587 -0.00013 -0.00191 0.00799 0.00605 0.74193 D48 -1.32168 0.00204 -0.00713 0.02332 0.01619 -1.30550 D49 2.85314 0.00009 -0.00412 0.01317 0.00905 2.86219 D50 -2.39576 -0.00059 -0.00084 -0.00668 -0.00756 -2.40332 D51 1.82986 0.00159 -0.00606 0.00865 0.00258 1.83244 D52 -0.27850 -0.00036 -0.00305 -0.00150 -0.00456 -0.28305 D53 0.14695 0.00074 0.00257 -0.00069 0.00193 0.14888 D54 -3.10535 0.00050 -0.00121 -0.00285 -0.00404 -3.10939 D55 -3.00297 0.00113 0.00168 0.01162 0.01330 -2.98967 D56 0.02791 0.00089 -0.00211 0.00947 0.00733 0.03524 D57 -0.01959 0.00006 0.00117 0.00763 0.00884 -0.01075 D58 3.11342 -0.00026 0.00089 0.00448 0.00544 3.11886 D59 3.13098 -0.00035 0.00214 -0.00557 -0.00344 3.12753 D60 -0.01919 -0.00067 0.00186 -0.00872 -0.00684 -0.02604 D61 2.97131 -0.00097 -0.00316 -0.00884 -0.01196 2.95935 D62 -0.02610 -0.00080 0.00162 -0.00672 -0.00510 -0.03120 D63 -0.19718 -0.00114 -0.01170 -0.01365 -0.02533 -0.22251 D64 3.08860 -0.00097 -0.00692 -0.01154 -0.01847 3.07013 D65 0.01474 0.00039 -0.00049 0.00144 0.00095 0.01570 D66 -3.13059 0.00013 -0.00371 0.00179 -0.00194 -3.13253 D67 -3.10256 0.00059 0.00720 0.00601 0.01319 -3.08937 D68 0.03529 0.00033 0.00398 0.00635 0.01030 0.04559 D69 -0.10675 -0.00034 -0.00119 0.00995 0.00878 -0.09797 D70 2.01218 -0.00006 -0.00335 0.00660 0.00326 2.01544 D71 -2.18244 -0.00017 -0.00216 0.00957 0.00742 -2.17502 D72 3.00519 -0.00052 -0.01059 0.00460 -0.00600 2.99920 D73 -1.15906 -0.00024 -0.01275 0.00125 -0.01152 -1.17058 D74 0.92950 -0.00036 -0.01156 0.00422 -0.00736 0.92214 D75 0.17889 0.00004 -0.00534 -0.01005 -0.01542 0.16347 D76 2.20963 -0.00051 -0.00422 -0.01908 -0.02328 2.18635 D77 -1.95223 -0.00003 -0.00577 -0.01210 -0.01786 -1.97009 D78 -3.02697 0.00101 -0.00851 0.01619 0.00765 -3.01932 D79 -0.99623 0.00047 -0.00739 0.00715 -0.00021 -0.99644 D80 1.12510 0.00094 -0.00894 0.01414 0.00521 1.13030 D81 3.08037 0.00090 -0.00108 0.01473 0.01362 3.09399 D82 -0.09741 0.00057 -0.00328 0.01060 0.00729 -0.09012 D83 -0.00506 0.00001 0.00166 -0.00826 -0.00661 -0.01167 D84 3.10034 -0.00032 -0.00053 -0.01240 -0.01293 3.08741 D85 0.04894 -0.00053 0.00029 -0.01489 -0.01462 0.03431 D86 -3.09080 -0.00049 -0.00133 -0.01155 -0.01293 -3.10374 D87 3.13796 0.00016 -0.00225 0.00634 0.00414 -3.14108 D88 -0.00177 0.00020 -0.00387 0.00969 0.00583 0.00406 D89 0.00984 -0.00022 0.00114 0.00369 0.00482 0.01467 D90 -3.09497 0.00011 0.00339 0.00784 0.01122 -3.08375 D91 -3.13399 -0.00026 -0.00436 -0.00019 -0.00457 -3.13855 D92 0.04439 0.00007 -0.00212 0.00396 0.00183 0.04621 D93 -0.01068 0.00033 -0.00351 0.00241 -0.00108 -0.01176 D94 3.12905 0.00012 -0.00184 -0.00201 -0.00381 3.12525 D95 3.13304 0.00039 0.00181 0.00611 0.00788 3.14092 D96 -0.01042 0.00018 0.00348 0.00169 0.00516 -0.00526 D97 -0.00878 0.00034 0.00292 0.01345 0.01637 0.00759 D98 2.08370 0.00012 0.00534 0.01119 0.01652 2.10022 D99 -2.11597 0.00062 0.00235 0.01739 0.01975 -2.09622 D100 3.13024 0.00028 -0.00344 0.00898 0.00555 3.13579 D101 -1.06046 0.00006 -0.00102 0.00673 0.00570 -1.05476 D102 1.02305 0.00056 -0.00401 0.01293 0.00893 1.03198 D103 1.14264 0.00034 0.00292 0.00627 0.00918 1.15182 D104 -1.93971 0.00068 -0.00143 0.01636 0.01492 -1.92479 D105 -0.94414 -0.00043 0.00576 0.00278 0.00855 -0.93559 D106 2.25670 -0.00009 0.00141 0.01287 0.01429 2.27099 D107 -3.01615 -0.00054 0.00641 0.00055 0.00695 -3.00920 D108 0.18469 -0.00019 0.00206 0.01064 0.01269 0.19738 D109 0.01340 -0.00064 0.00255 -0.01004 -0.00747 0.00593 D110 -3.14092 -0.00040 0.00131 -0.00419 -0.00288 3.13938 D111 -3.11562 -0.00014 -0.00010 -0.00363 -0.00370 -3.11933 D112 0.01325 0.00009 -0.00135 0.00221 0.00088 0.01413 D113 3.09587 -0.00000 0.00185 0.00168 0.00353 3.09940 D114 -1.09010 -0.00017 0.00161 0.00079 0.00240 -1.08771 D115 1.03427 -0.00022 0.00054 0.00059 0.00112 1.03539 D116 -1.05360 0.00013 0.00070 -0.00013 0.00058 -1.05302 D117 1.04362 -0.00003 0.00046 -0.00102 -0.00056 1.04306 D118 -3.11520 -0.00008 -0.00061 -0.00122 -0.00183 -3.11703 D119 1.03979 0.00023 0.00083 0.00288 0.00372 1.04351 D120 3.13701 0.00007 0.00059 0.00199 0.00258 3.13959 D121 -1.02181 0.00002 -0.00048 0.00179 0.00131 -1.02050 D122 -3.06740 0.00002 0.00512 0.01015 0.01527 -3.05213 D123 -0.99426 -0.00009 0.00617 0.00869 0.01486 -0.97939 D124 1.11880 -0.00000 0.00577 0.00966 0.01543 1.13423 D125 1.07254 0.00056 0.00632 0.01464 0.02096 1.09351 D126 -3.13750 0.00046 0.00737 0.01319 0.02056 -3.11694 D127 -1.02445 0.00055 0.00697 0.01416 0.02113 -1.00332 D128 -0.99934 -0.00029 0.00641 0.00877 0.01518 -0.98415 D129 1.07380 -0.00039 0.00746 0.00732 0.01478 1.08858 D130 -3.09633 -0.00030 0.00705 0.00829 0.01535 -3.08098 D131 -2.99842 0.00021 0.01004 0.00669 0.01673 -2.98169 D132 -0.92035 0.00015 0.01154 0.00615 0.01769 -0.90267 D133 1.20992 0.00030 0.00869 0.00813 0.01683 1.22675 D134 -0.91667 -0.00026 0.01044 0.00396 0.01440 -0.90227 D135 1.16140 -0.00032 0.01194 0.00343 0.01536 1.17676 D136 -2.99151 -0.00017 0.00909 0.00541 0.01450 -2.97701 D137 1.20242 -0.00003 0.00928 0.00648 0.01576 1.21818 D138 -3.00270 -0.00009 0.01078 0.00594 0.01672 -2.98598 D139 -0.87243 0.00006 0.00793 0.00792 0.01586 -0.85656 D140 0.00263 0.00017 -0.00083 0.00437 0.00353 0.00617 D141 -3.13480 0.00046 0.00279 0.00401 0.00677 -3.12804 D142 3.13470 -0.00018 -0.00111 0.00083 -0.00026 3.13444 D143 -0.00274 0.00011 0.00250 0.00048 0.00297 0.00024 D144 -3.04752 0.00021 0.00354 -0.00029 0.00326 -3.04427 D145 -0.98197 0.00019 0.00410 -0.00016 0.00394 -0.97803 D146 1.15185 0.00022 0.00294 0.00009 0.00303 1.15488 D147 1.12963 0.00016 0.00362 0.00431 0.00793 1.13756 D148 -3.08800 0.00014 0.00417 0.00443 0.00861 -3.07939 D149 -0.95418 0.00017 0.00302 0.00468 0.00770 -0.94648 D150 -0.97389 -0.00026 0.00456 -0.00294 0.00162 -0.97227 D151 1.09166 -0.00028 0.00512 -0.00282 0.00230 1.09397 D152 -3.05770 -0.00024 0.00396 -0.00257 0.00139 -3.05631 D153 3.11182 -0.00007 0.00299 0.00783 0.01082 3.12264 D154 -1.08422 -0.00007 0.00113 0.00755 0.00868 -1.07554 D155 1.02899 -0.00001 0.00096 0.00811 0.00906 1.03806 D156 -1.03160 -0.00022 0.00402 0.00135 0.00537 -1.02623 D157 1.05554 -0.00022 0.00216 0.00107 0.00324 1.05878 D158 -3.11443 -0.00016 0.00199 0.00163 0.00362 -3.11081 D159 1.04907 0.00029 0.00238 0.00840 0.01078 1.05985 D160 3.13620 0.00029 0.00052 0.00813 0.00865 -3.13834 D161 -1.03376 0.00035 0.00035 0.00868 0.00902 -1.02474 D162 3.07588 -0.00001 0.00107 0.00407 0.00513 3.08102 D163 -1.12369 -0.00008 0.00379 0.00370 0.00749 -1.11620 D164 0.99613 0.00005 -0.00032 0.00467 0.00435 1.00048 D165 0.96026 0.00045 -0.00136 0.00874 0.00739 0.96765 D166 3.04388 0.00038 0.00137 0.00837 0.00975 3.05362 D167 -1.11949 0.00051 -0.00275 0.00934 0.00661 -1.11288 D168 -1.13810 -0.00018 0.00203 0.00360 0.00562 -1.13248 D169 0.94551 -0.00025 0.00475 0.00322 0.00797 0.95348 D170 3.06533 -0.00012 0.00063 0.00419 0.00483 3.07017 D171 0.00762 -0.00033 0.00449 -0.00739 -0.00289 0.00473 D172 -3.13187 -0.00010 0.00256 -0.00241 0.00018 -3.13170 D173 -3.13188 -0.00029 0.00262 -0.00361 -0.00098 -3.13286 D174 0.01181 -0.00005 0.00069 0.00138 0.00209 0.01390 D175 -3.11650 -0.00002 0.00422 0.00055 0.00477 -3.11173 D176 -1.03967 0.00001 0.00480 0.00024 0.00504 -1.03463 D177 1.09924 -0.00003 0.00387 0.00086 0.00473 1.10397 D178 1.10141 -0.00001 0.00386 0.00086 0.00471 1.10611 D179 -3.10495 0.00002 0.00444 0.00055 0.00498 -3.09997 D180 -0.96604 -0.00002 0.00351 0.00117 0.00467 -0.96137 D181 -1.04306 -0.00011 0.00381 -0.00092 0.00289 -1.04017 D182 1.03378 -0.00008 0.00439 -0.00123 0.00316 1.03694 D183 -3.11050 -0.00011 0.00346 -0.00061 0.00285 -3.10765 D184 -3.13661 0.00058 -0.00350 -0.00025 -0.00375 -3.14036 D185 -1.05063 0.00050 -0.00253 -0.00106 -0.00358 -1.05421 D186 1.06679 0.00062 -0.00461 0.00069 -0.00392 1.06287 D187 -1.05003 -0.00035 -0.00011 -0.00646 -0.00657 -1.05660 D188 1.03595 -0.00042 0.00087 -0.00727 -0.00641 1.02954 D189 -3.12982 -0.00030 -0.00122 -0.00552 -0.00674 -3.13656 D190 1.09639 -0.00022 0.00031 -0.00701 -0.00670 1.08969 D191 -3.10082 -0.00030 0.00129 -0.00782 -0.00653 -3.10735 D192 -0.98340 -0.00018 -0.00079 -0.00607 -0.00687 -0.99027 D193 3.10727 -0.00063 -0.00274 -0.00725 -0.01000 3.09727 D194 -1.10122 -0.00061 -0.00239 -0.00782 -0.01021 -1.11143 D195 1.01656 -0.00057 -0.00236 -0.00669 -0.00905 1.00751 D196 1.01336 0.00034 -0.00527 -0.00016 -0.00543 1.00793 D197 3.08805 0.00035 -0.00492 -0.00073 -0.00564 3.08241 D198 -1.07735 0.00040 -0.00489 0.00040 -0.00448 -1.08183 D199 -1.12622 0.00020 -0.00662 -0.00034 -0.00696 -1.13318 D200 0.94848 0.00022 -0.00627 -0.00091 -0.00718 0.94130 D201 3.06626 0.00026 -0.00624 0.00022 -0.00602 3.06025 D202 0.04005 0.00010 -0.00271 0.00573 0.00300 0.04305 D203 -3.09602 0.00012 -0.00286 0.00601 0.00313 -3.09290 D204 3.12653 -0.00016 0.00125 -0.00355 -0.00230 3.12423 D205 -0.00954 -0.00015 0.00109 -0.00327 -0.00217 -0.01171 D206 3.09211 -0.00019 0.00322 -0.00692 -0.00372 3.08839 D207 -0.04564 -0.00008 0.00198 -0.00533 -0.00337 -0.04901 D208 0.00894 0.00014 -0.00113 0.00308 0.00195 0.01089 D209 -3.12881 0.00025 -0.00237 0.00466 0.00230 -3.12651 D210 -3.14043 0.00004 0.00003 0.00100 0.00103 -3.13940 D211 0.00350 0.00005 -0.00036 0.00146 0.00110 0.00460 D212 0.00672 0.00005 -0.00012 0.00128 0.00115 0.00787 D213 -3.13254 0.00006 -0.00051 0.00174 0.00123 -3.13131 D214 -3.14034 -0.00002 0.00049 -0.00144 -0.00095 -3.14129 D215 0.00347 0.00007 -0.00039 0.00066 0.00027 0.00374 D216 0.00359 -0.00001 0.00010 -0.00098 -0.00087 0.00272 D217 -3.13579 0.00008 -0.00078 0.00112 0.00035 -3.13545 D218 3.13654 -0.00012 0.00118 -0.00211 -0.00093 3.13561 D219 -0.00403 -0.00007 0.00035 -0.00083 -0.00048 -0.00452 D220 -0.00284 -0.00003 0.00030 -0.00001 0.00029 -0.00255 D221 3.13977 0.00002 -0.00053 0.00127 0.00074 3.14051 D222 -0.00236 -0.00004 0.00043 -0.00110 -0.00067 -0.00303 D223 3.13543 -0.00014 0.00165 -0.00266 -0.00102 3.13441 D224 3.14025 0.00001 -0.00039 0.00017 -0.00022 3.14003 D225 -0.00515 -0.00009 0.00082 -0.00139 -0.00057 -0.00571 Item Value Threshold Converged? Maximum Force 0.002866 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.220051 0.001800 NO RMS Displacement 0.049021 0.001200 NO Predicted change in Energy=-3.869064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS4 Framework group C1[X(C27H39BN6NiS4)] Deg. of freedom 228 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 -0.872464 -0.837891 0.036955 2 16 0 -2.020467 0.109518 -1.634372 3 16 0 -3.980400 -0.119530 -1.061368 4 16 0 -3.895984 0.767254 0.773513 5 16 0 -2.358492 -0.318738 1.643693 6 7 0 1.484888 -0.069721 1.200545 7 7 0 0.670333 -1.514201 2.622408 8 7 0 1.565002 -0.530457 -1.272476 9 7 0 0.527894 -2.155096 -2.296173 10 7 0 0.887318 1.770131 -0.489067 11 7 0 -0.568874 3.397952 -0.304166 12 5 0 1.852173 0.552012 -0.184073 13 6 0 0.479457 -0.985719 1.376387 14 6 0 2.248226 0.020998 2.359639 15 1 0 3.090451 0.700956 2.446609 16 6 0 1.742443 -0.871509 3.247663 17 1 0 2.050724 -1.110778 4.259520 18 6 0 0.019011 -2.713092 3.245147 19 6 0 -0.803635 -3.472993 2.200119 20 1 0 -1.226578 -4.365411 2.687159 21 1 0 -1.624429 -2.869220 1.790593 22 1 0 -0.150176 -3.798774 1.373371 23 6 0 -0.847062 -2.269515 4.434866 24 1 0 -1.247326 -3.161733 4.942138 25 1 0 -0.239959 -1.703567 5.161049 26 1 0 -1.685105 -1.642259 4.099986 27 6 0 1.132474 -3.661913 3.744469 28 1 0 0.669327 -4.612289 4.050848 29 1 0 1.857142 -3.864836 2.939847 30 1 0 1.668037 -3.255552 4.615241 31 6 0 0.439349 -1.301409 -1.237298 32 6 0 2.334383 -0.870048 -2.377272 33 1 0 3.271112 -0.370654 -2.607450 34 6 0 1.695079 -1.885460 -3.015858 35 1 0 1.966438 -2.440586 -3.907611 36 6 0 -0.388750 -3.273310 -2.690071 37 6 0 -1.486537 -3.501160 -1.643870 38 1 0 -2.051197 -4.395293 -1.952602 39 1 0 -1.054218 -3.688133 -0.649811 40 1 0 -2.178312 -2.651165 -1.577194 41 6 0 -1.027822 -2.927366 -4.046534 42 1 0 -1.689255 -3.752250 -4.355241 43 1 0 -1.623384 -2.005468 -3.956157 44 1 0 -0.263351 -2.788409 -4.827584 45 6 0 0.454225 -4.561234 -2.799242 46 1 0 -0.211024 -5.408199 -3.027038 47 1 0 1.207444 -4.495951 -3.599176 48 1 0 0.966393 -4.760911 -1.843959 49 6 0 0.010298 2.361238 0.325394 50 1 0 -0.222719 2.019122 1.329966 51 6 0 0.859861 2.444606 -1.694089 52 1 0 1.495215 2.143430 -2.523915 53 6 0 -0.048642 3.458670 -1.587903 54 1 0 -0.371396 4.207371 -2.303935 55 6 0 -1.604902 4.338669 0.230777 56 6 0 -1.939950 3.959925 1.678224 57 1 0 -2.722732 4.644643 2.035417 58 1 0 -2.320773 2.928027 1.744853 59 1 0 -1.061843 4.072084 2.334322 60 6 0 -1.020940 5.759685 0.173904 61 1 0 -1.768152 6.466959 0.564728 62 1 0 -0.109889 5.829694 0.788393 63 1 0 -0.779406 6.049216 -0.860877 64 6 0 -2.850525 4.224326 -0.665520 65 1 0 -3.640078 4.875500 -0.260560 66 1 0 -2.632077 4.552475 -1.694109 67 1 0 -3.214866 3.185311 -0.685776 68 6 0 3.402131 1.027730 -0.202969 69 6 0 4.413164 0.044280 -0.112211 70 1 0 4.120422 -1.013561 -0.073069 71 6 0 5.768976 0.381427 -0.064478 72 1 0 6.528262 -0.403290 0.003664 73 6 0 6.153959 1.730611 -0.101298 74 1 0 7.212900 2.001932 -0.064628 75 6 0 5.173807 2.724910 -0.181003 76 1 0 5.464088 3.779498 -0.204550 77 6 0 3.815513 2.372031 -0.229178 78 1 0 3.066421 3.170374 -0.284560 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0864398 0.0815885 0.0671851 Standard basis: def2TZVPP (5D, 7F) There are 2081 symmetry adapted cartesian basis functions of A symmetry. There are 1832 symmetry adapted basis functions of A symmetry. 1832 basis functions, 2803 primitive gaussians, 2081 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6845.8969165887 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 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= 78. 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= 232903 NPrTT= 650294 LenC2= 180394 LenP2D= 346123. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 110 by ecpmxn. NBasis= 1832 RedAO= T EigKep= 6.36D-06 NBF= 1832 NBsUse= 1832 1.00D-06 EigRej= -1.00D+00 NBFU= 1832 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.924128 0.000555 0.000151 -0.382083 Ang= 44.93 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= 70363947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 4055. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 4012 1015. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 4055. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 4116 2419. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.02421 SCF Done: E(RMN15L) = -4506.15065759 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 232903 NPrTT= 650294 LenC2= 180394 LenP2D= 346123. 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 -0.000450787 -0.000193343 -0.000238945 2 16 0.000144873 -0.000604857 0.000475928 3 16 0.000314747 -0.000035044 0.000220764 4 16 -0.000500286 -0.000620238 0.000571400 5 16 -0.000389629 -0.000015880 0.000280849 6 7 -0.000007703 -0.000313089 0.000439538 7 7 -0.000351576 0.000633508 -0.000053589 8 7 -0.000120084 -0.000629884 0.000585904 9 7 0.001009942 0.000057420 0.000174270 10 7 -0.000009352 0.001251016 -0.000175759 11 7 0.000515809 -0.000025101 0.000749431 12 5 -0.000678527 -0.000475654 0.000006408 13 6 0.000112655 0.000343192 -0.000459270 14 6 0.000147236 0.000105778 -0.000230302 15 1 0.000042641 -0.000390458 0.000112400 16 6 -0.000632881 0.000078053 0.000695087 17 1 0.000192838 -0.000325588 0.000424572 18 6 0.000413823 -0.000519034 0.000410414 19 6 0.000232922 0.000293519 0.000181163 20 1 -0.000031628 -0.000044997 0.000110571 21 1 0.000430454 -0.000196861 0.000602811 22 1 -0.000225772 0.000235859 0.000363476 23 6 0.000743451 0.000154349 -0.000400464 24 1 0.000030096 0.000006361 0.000052976 25 1 -0.000195000 0.000023775 0.000073650 26 1 -0.000189757 -0.000241616 -0.000361929 27 6 -0.000160922 -0.000092249 -0.001289716 28 1 -0.000136365 -0.000017108 -0.000112573 29 1 0.000156622 -0.000103571 0.000167928 30 1 0.000067454 0.000426181 -0.000239176 31 6 -0.000020383 0.000336223 -0.000311541 32 6 0.000274004 -0.000091757 -0.000166782 33 1 -0.000316696 -0.000241907 0.000117219 34 6 0.000212471 -0.000753747 0.000018109 35 1 -0.000416085 0.000034112 -0.000029204 36 6 -0.000119647 -0.000393769 -0.000140266 37 6 0.000451266 0.000486555 0.000151420 38 1 -0.000180155 -0.000043852 -0.000035075 39 1 -0.000015295 -0.000013215 0.000156798 40 1 -0.000518267 -0.000297261 -0.000320755 41 6 -0.000246737 0.000559958 0.000130424 42 1 0.000046936 -0.000012582 0.000126463 43 1 0.000038098 -0.000033625 -0.000048839 44 1 0.000394019 0.000277465 0.000028673 45 6 -0.000272625 0.000493385 -0.001299240 46 1 -0.000130820 -0.000096881 -0.000310866 47 1 0.000019000 -0.000102400 0.000254061 48 1 0.000034944 0.000049819 0.000371379 49 6 -0.001227710 0.000246216 0.000271597 50 1 0.000064794 0.000363257 -0.000431536 51 6 0.000426614 -0.001146748 -0.000044488 52 1 -0.000301403 0.000173994 0.000244160 53 6 0.000384856 0.000226228 -0.000839514 54 1 -0.000072155 0.000458929 0.000276132 55 6 -0.000494902 -0.000710806 -0.000046743 56 6 0.001066993 -0.000362807 0.000175834 57 1 -0.000034351 -0.000042707 -0.000096680 58 1 -0.000282661 0.000583374 -0.000837503 59 1 0.000380223 0.000272814 0.000020578 60 6 0.000023916 -0.000298915 0.000518913 61 1 0.000032687 -0.000056530 -0.000035347 62 1 -0.000008749 0.000208054 -0.000081173 63 1 -0.000236708 0.000199991 -0.000307195 64 6 0.000041376 0.000266015 0.000155594 65 1 -0.000191049 -0.000010839 -0.000115815 66 1 0.000211781 0.000168043 -0.000082878 67 1 0.000071004 0.000034646 -0.000410699 68 6 0.000558706 -0.000391940 0.000137266 69 6 -0.000115400 0.000281454 0.000162707 70 1 -0.000005340 0.000184598 -0.000146007 71 6 0.000192016 0.000257649 0.000117006 72 1 -0.000111304 -0.000035280 -0.000102747 73 6 0.000102688 0.000042949 0.000132664 74 1 -0.000087051 -0.000174487 0.000039757 75 6 -0.000140918 0.000025015 -0.000314988 76 1 -0.000019535 -0.000051124 0.000161997 77 6 -0.000139905 0.000042891 -0.000439461 78 1 0.000202165 0.000325105 0.000088775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299240 RMS 0.000361377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003540466 RMS 0.000701003 Search for a local minimum. Step number 12 out of a maximum of 468 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 9 10 11 12 DE= 2.06D-05 DEPred=-3.87D-04 R=-5.32D-02 Trust test=-5.32D-02 RLast= 1.69D-01 DXMaxT set to 3.00D-01 ITU= -1 1 -1 1 0 0 1 -1 0 0 1 0 Eigenvalues --- 0.00229 0.00267 0.00314 0.00336 0.00370 Eigenvalues --- 0.00406 0.00415 0.00451 0.00470 0.00529 Eigenvalues --- 0.00581 0.00693 0.00761 0.01007 0.01184 Eigenvalues --- 0.01294 0.01351 0.01414 0.01485 0.01582 Eigenvalues --- 0.01788 0.01928 0.02047 0.02108 0.02136 Eigenvalues --- 0.02215 0.02244 0.02254 0.02276 0.02276 Eigenvalues --- 0.02283 0.02300 0.02461 0.02479 0.02512 Eigenvalues --- 0.02515 0.02531 0.02587 0.02597 0.02622 Eigenvalues --- 0.02670 0.02829 0.03197 0.03308 0.03901 Eigenvalues --- 0.04191 0.04465 0.04634 0.04796 0.04879 Eigenvalues --- 0.05129 0.05355 0.05416 0.05460 0.05488 Eigenvalues --- 0.05515 0.05520 0.05556 0.05586 0.05595 Eigenvalues --- 0.05609 0.05628 0.05723 0.05757 0.05772 Eigenvalues --- 0.05802 0.05839 0.05845 0.05863 0.05898 Eigenvalues --- 0.05953 0.05984 0.06025 0.06182 0.06291 Eigenvalues --- 0.06540 0.07872 0.09846 0.10222 0.12014 Eigenvalues --- 0.12902 0.13251 0.13707 0.14073 0.14812 Eigenvalues --- 0.15088 0.15298 0.15364 0.15505 0.15675 Eigenvalues --- 0.15773 0.15848 0.15981 0.15997 0.15998 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 0.16005 0.16008 0.16079 0.16117 Eigenvalues --- 0.16297 0.16434 0.16588 0.17016 0.18116 Eigenvalues --- 0.19984 0.21067 0.21723 0.21947 0.22003 Eigenvalues --- 0.22693 0.22833 0.22920 0.23147 0.23278 Eigenvalues --- 0.23486 0.23654 0.24080 0.24347 0.24403 Eigenvalues --- 0.25246 0.25349 0.25896 0.26511 0.27644 Eigenvalues --- 0.28640 0.29099 0.29197 0.29427 0.29680 Eigenvalues --- 0.29755 0.29902 0.30059 0.30197 0.30636 Eigenvalues --- 0.30755 0.31180 0.31333 0.31655 0.32932 Eigenvalues --- 0.33265 0.36279 0.40386 0.40578 0.41418 Eigenvalues --- 0.42131 0.43932 0.44328 0.44681 0.45906 Eigenvalues --- 0.46666 0.46756 0.47954 0.48325 0.48663 Eigenvalues --- 0.49630 0.49945 0.50436 0.50966 0.51182 Eigenvalues --- 0.51259 0.51274 0.51292 0.51306 0.51315 Eigenvalues --- 0.51330 0.51341 0.51345 0.51350 0.51380 Eigenvalues --- 0.51384 0.51391 0.51396 0.51402 0.51421 Eigenvalues --- 0.51443 0.51465 0.51468 0.51475 0.51503 Eigenvalues --- 0.51524 0.51550 0.51712 0.52018 0.52184 Eigenvalues --- 0.53026 0.53336 0.56053 0.56554 0.57306 Eigenvalues --- 0.57546 0.57610 0.57630 0.57634 0.57661 Eigenvalues --- 0.57672 0.57704 0.57717 0.57728 0.57792 Eigenvalues --- 0.57810 0.58077 0.68622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-7.07573968D-04. EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.22369 0.23503 0.25340 0.28788 Iteration 1 RMS(Cart)= 0.04157692 RMS(Int)= 0.00075232 Iteration 2 RMS(Cart)= 0.00132568 RMS(Int)= 0.00001613 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00001612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22929 0.00010 -0.00410 0.00788 0.00379 4.23307 R2 4.25058 0.00068 0.00393 -0.00467 -0.00073 4.24985 R3 3.60716 0.00093 -0.00269 0.00615 0.00343 3.61059 R4 3.56524 -0.00023 -0.00027 -0.00108 -0.00136 3.56388 R5 3.88298 0.00015 0.00230 -0.00338 -0.00109 3.88189 R6 3.85444 -0.00007 0.00006 0.00029 0.00033 3.85477 R7 3.91884 0.00000 -0.00375 0.00831 0.00456 3.92340 R8 2.95101 0.00057 -0.00183 0.00387 0.00206 2.95307 R9 2.59166 0.00110 -0.00118 0.00143 0.00024 2.59190 R10 2.62829 -0.00012 0.00231 -0.00389 -0.00159 2.62671 R11 2.58298 0.00051 -0.00140 0.00217 0.00076 2.58374 R12 2.64117 -0.00087 -0.00026 -0.00020 -0.00045 2.64072 R13 2.83419 -0.00079 -0.00339 0.00361 0.00022 2.83441 R14 2.95114 0.00103 -0.00216 0.00516 0.00301 2.95415 R15 2.57911 0.00003 0.00013 -0.00098 -0.00085 2.57826 R16 2.62383 0.00040 0.00270 -0.00389 -0.00118 2.62264 R17 2.57575 -0.00025 -0.00081 0.00020 -0.00062 2.57513 R18 2.64087 -0.00086 -0.00113 0.00082 -0.00032 2.64055 R19 2.83194 -0.00121 -0.00346 0.00306 -0.00039 2.83155 R20 2.99256 0.00013 -0.00264 0.00376 0.00111 2.99368 R21 2.52257 0.00085 -0.00015 -0.00030 -0.00045 2.52212 R22 2.61011 0.00032 0.00260 -0.00421 -0.00161 2.60851 R23 2.53995 0.00073 -0.00025 0.00021 -0.00005 2.53991 R24 2.62006 -0.00019 0.00082 -0.00113 -0.00031 2.61975 R25 2.83110 -0.00001 -0.00099 0.00131 0.00032 2.83142 R26 3.06406 0.00069 0.00056 0.00320 0.00376 3.06782 R27 2.05211 -0.00035 -0.00073 -0.00006 -0.00078 2.05133 R28 2.56403 -0.00018 0.00104 -0.00225 -0.00121 2.56282 R29 2.04941 -0.00006 -0.00063 -0.00008 -0.00071 2.04870 R30 2.89460 0.00000 0.00070 -0.00093 -0.00023 2.89437 R31 2.90445 -0.00041 -0.00187 0.00224 0.00037 2.90482 R32 2.92107 -0.00098 -0.00299 0.00321 0.00022 2.92129 R33 2.08085 0.00012 0.00096 -0.00124 -0.00027 2.08057 R34 2.07522 -0.00048 -0.00017 0.00039 0.00022 2.07544 R35 2.08441 -0.00026 -0.00037 0.00080 0.00043 2.08484 R36 2.08178 0.00004 0.00046 -0.00040 0.00006 2.08184 R37 2.08403 0.00004 0.00054 -0.00047 0.00007 2.08410 R38 2.07690 0.00047 0.00038 -0.00005 0.00033 2.07724 R39 2.08006 -0.00006 0.00095 -0.00146 -0.00051 2.07956 R40 2.08191 0.00015 0.00044 -0.00022 0.00022 2.08213 R41 2.07887 0.00040 0.00012 0.00035 0.00046 2.07933 R42 2.05263 -0.00040 -0.00078 -0.00004 -0.00082 2.05181 R43 2.56861 -0.00016 0.00100 -0.00242 -0.00141 2.56720 R44 2.05018 -0.00037 -0.00062 -0.00032 -0.00094 2.04924 R45 2.89787 0.00021 -0.00043 0.00094 0.00051 2.89839 R46 2.90802 -0.00071 -0.00260 0.00244 -0.00015 2.90786 R47 2.91611 -0.00095 -0.00230 0.00253 0.00024 2.91634 R48 2.08181 0.00001 0.00081 -0.00106 -0.00026 2.08156 R49 2.07871 0.00008 0.00051 -0.00035 0.00016 2.07887 R50 2.07482 0.00063 0.00104 -0.00089 0.00015 2.07497 R51 2.08147 0.00008 0.00055 -0.00058 -0.00003 2.08144 R52 2.08107 0.00001 -0.00060 0.00141 0.00081 2.08188 R53 2.08193 0.00037 0.00126 -0.00138 -0.00012 2.08181 R54 2.08024 -0.00010 0.00103 -0.00163 -0.00060 2.07965 R55 2.07998 -0.00007 0.00030 -0.00036 -0.00006 2.07992 R56 2.08278 0.00023 0.00006 0.00054 0.00060 2.08337 R57 2.05321 -0.00020 -0.00020 -0.00073 -0.00094 2.05227 R58 2.05537 -0.00033 -0.00068 -0.00012 -0.00080 2.05457 R59 2.58069 -0.00076 0.00068 -0.00197 -0.00128 2.57941 R60 2.05053 -0.00045 -0.00072 -0.00028 -0.00100 2.04952 R61 2.89739 -0.00106 -0.00326 0.00303 -0.00023 2.89717 R62 2.90523 -0.00006 -0.00068 0.00107 0.00038 2.90561 R63 2.90797 -0.00038 -0.00486 0.00758 0.00272 2.91069 R64 2.07799 0.00008 0.00077 -0.00104 -0.00027 2.07772 R65 2.08237 -0.00100 -0.00020 0.00002 -0.00018 2.08220 R66 2.08223 0.00033 0.00024 0.00024 0.00048 2.08271 R67 2.07982 -0.00001 0.00052 -0.00066 -0.00013 2.07969 R68 2.08086 0.00018 0.00040 -0.00017 0.00023 2.08108 R69 2.08122 -0.00005 -0.00013 0.00035 0.00023 2.08145 R70 2.07991 0.00022 0.00057 -0.00051 0.00007 2.07998 R71 2.08161 0.00013 0.00036 -0.00038 -0.00002 2.08159 R72 2.08102 -0.00036 0.00027 -0.00003 0.00024 2.08127 R73 2.67087 0.00023 0.00198 -0.00360 -0.00161 2.66926 R74 2.65822 0.00055 0.00214 -0.00351 -0.00137 2.65685 R75 2.07548 -0.00021 0.00024 -0.00106 -0.00082 2.07466 R76 2.64168 0.00008 0.00116 -0.00262 -0.00146 2.64022 R77 2.06745 -0.00015 -0.00046 0.00007 -0.00039 2.06706 R78 2.65227 -0.00015 0.00210 -0.00454 -0.00244 2.64983 R79 2.06691 -0.00019 -0.00022 -0.00039 -0.00061 2.06630 R80 2.64270 0.00008 0.00181 -0.00386 -0.00206 2.64064 R81 2.06748 -0.00017 -0.00023 -0.00033 -0.00055 2.06693 R82 2.65357 -0.00008 0.00165 -0.00328 -0.00163 2.65194 R83 2.07144 -0.00029 -0.00028 -0.00035 -0.00063 2.07081 A1 1.66780 -0.00022 -0.00058 0.00149 0.00092 1.66873 A2 2.73913 0.00109 0.00559 -0.00828 -0.00269 2.73644 A3 1.52707 0.00109 0.00274 -0.00573 -0.00296 1.52411 A4 1.55534 0.00065 -0.00418 0.00809 0.00387 1.55920 A5 1.53324 -0.00110 0.00362 -0.00499 -0.00134 1.53190 A6 1.80682 -0.00011 0.00278 -0.00665 -0.00383 1.80298 A7 1.73445 0.00066 -0.00063 -0.00002 -0.00064 1.73381 A8 1.75228 -0.00040 -0.00278 0.00342 0.00069 1.75296 A9 1.88698 0.00051 -0.00037 -0.00139 -0.00167 1.88531 A10 2.15559 0.00021 -0.00144 0.00370 0.00229 2.15789 A11 2.19429 -0.00045 0.00057 -0.00320 -0.00261 2.19168 A12 1.91673 0.00011 -0.00082 0.00159 0.00078 1.91750 A13 1.91468 0.00082 0.00088 -0.00020 0.00069 1.91537 A14 2.24841 0.00244 -0.00029 0.00253 0.00224 2.25065 A15 2.11175 -0.00330 -0.00062 -0.00316 -0.00379 2.10796 A16 2.12380 0.00112 0.00294 -0.00272 0.00021 2.12401 A17 2.24233 -0.00080 -0.00339 0.00407 0.00068 2.24301 A18 1.91705 -0.00032 0.00044 -0.00139 -0.00094 1.91611 A19 1.91079 0.00076 0.00190 -0.00117 0.00078 1.91157 A20 2.25467 -0.00064 -0.00076 -0.00145 -0.00213 2.25253 A21 2.11703 -0.00012 -0.00091 0.00212 0.00128 2.11832 A22 2.24389 0.00310 0.00143 -0.00129 0.00016 2.24405 A23 2.16008 -0.00323 -0.00292 0.00217 -0.00072 2.15936 A24 1.87864 0.00010 0.00089 -0.00006 0.00085 1.87950 A25 1.88155 0.00071 0.00223 -0.00226 0.00004 1.88159 A26 2.23326 0.00043 -0.00360 0.00337 -0.00016 2.23310 A27 2.16831 -0.00114 0.00133 -0.00138 0.00002 2.16833 A28 1.87417 -0.00137 0.00464 -0.00493 -0.00027 1.87390 A29 1.91104 0.00211 -0.00133 0.00314 0.00182 1.91286 A30 1.93047 0.00049 -0.00190 0.00148 -0.00043 1.93005 A31 1.86179 0.00166 -0.00113 0.00286 0.00173 1.86352 A32 1.95091 0.00038 -0.00074 0.00081 0.00007 1.95098 A33 1.93317 -0.00313 0.00057 -0.00329 -0.00272 1.93045 A34 1.95793 0.00185 0.00086 0.00015 0.00101 1.95893 A35 2.44732 -0.00062 0.00080 -0.00146 -0.00063 2.44669 A36 1.84704 -0.00102 0.00057 -0.00222 -0.00163 1.84541 A37 2.13323 -0.00029 -0.00203 0.00058 -0.00146 2.13177 A38 1.87333 0.00020 -0.00015 0.00061 0.00047 1.87380 A39 2.27650 0.00009 0.00213 -0.00120 0.00093 2.27743 A40 1.87091 -0.00013 -0.00098 0.00054 -0.00043 1.87048 A41 2.13412 -0.00035 -0.00277 0.00217 -0.00061 2.13351 A42 2.27813 0.00048 0.00372 -0.00273 0.00099 2.27912 A43 1.92466 0.00145 0.00437 -0.00290 0.00148 1.92614 A44 1.91284 -0.00071 -0.00039 -0.00093 -0.00131 1.91154 A45 1.88807 -0.00086 -0.00263 -0.00004 -0.00267 1.88540 A46 1.94835 -0.00003 0.00334 -0.00258 0.00078 1.94913 A47 1.87835 -0.00064 -0.00375 0.00498 0.00122 1.87957 A48 1.91029 0.00077 -0.00124 0.00167 0.00043 1.91072 A49 1.88240 -0.00015 0.00110 -0.00315 -0.00205 1.88035 A50 1.96392 0.00101 0.00393 -0.00153 0.00240 1.96632 A51 1.91741 -0.00037 -0.00147 0.00227 0.00080 1.91821 A52 1.90017 -0.00032 -0.00174 0.00138 -0.00035 1.89982 A53 1.89621 -0.00005 -0.00237 0.00218 -0.00018 1.89603 A54 1.90251 -0.00015 0.00031 -0.00102 -0.00071 1.90180 A55 1.90438 -0.00010 0.00145 -0.00319 -0.00174 1.90264 A56 1.92582 0.00031 -0.00149 0.00389 0.00239 1.92821 A57 1.93749 -0.00010 0.00054 0.00048 0.00102 1.93851 A58 1.88855 -0.00011 -0.00073 -0.00009 -0.00082 1.88773 A59 1.90233 0.00007 0.00003 -0.00048 -0.00045 1.90187 A60 1.90447 -0.00008 0.00019 -0.00067 -0.00048 1.90399 A61 1.89315 -0.00021 -0.00192 0.00106 -0.00087 1.89228 A62 1.92939 0.00017 0.00144 -0.00067 0.00078 1.93016 A63 1.96020 -0.00009 0.00069 0.00150 0.00219 1.96239 A64 1.89761 0.00000 -0.00158 0.00179 0.00021 1.89781 A65 1.87911 0.00017 -0.00042 -0.00033 -0.00075 1.87837 A66 1.90277 -0.00004 0.00161 -0.00326 -0.00164 1.90114 A67 2.03992 0.00159 -0.00239 0.00699 0.00463 2.04454 A68 2.38000 -0.00119 0.00524 -0.01096 -0.00569 2.37432 A69 1.85479 -0.00030 -0.00119 0.00105 -0.00010 1.85469 A70 2.13416 -0.00020 -0.00065 -0.00152 -0.00217 2.13199 A71 1.87120 0.00027 -0.00118 0.00299 0.00182 1.87303 A72 2.27774 -0.00007 0.00183 -0.00148 0.00035 2.27809 A73 1.87027 -0.00040 -0.00034 -0.00129 -0.00162 1.86865 A74 2.13350 0.00002 -0.00292 0.00357 0.00066 2.13416 A75 2.27939 0.00038 0.00322 -0.00227 0.00096 2.28036 A76 1.94919 0.00002 0.00238 -0.00437 -0.00197 1.94722 A77 1.89438 -0.00027 -0.00001 -0.00156 -0.00154 1.89284 A78 1.88307 0.00009 -0.00292 0.00378 0.00087 1.88394 A79 1.91503 0.00035 0.00653 -0.00727 -0.00073 1.91431 A80 1.89159 0.00001 -0.00216 0.00357 0.00140 1.89298 A81 1.93064 -0.00020 -0.00413 0.00616 0.00204 1.93268 A82 1.87164 0.00015 0.00241 -0.00477 -0.00236 1.86929 A83 1.93953 0.00004 -0.00329 0.00645 0.00315 1.94268 A84 1.95784 0.00019 0.00218 -0.00068 0.00150 1.95934 A85 1.89309 -0.00011 -0.00091 0.00035 -0.00057 1.89252 A86 1.89907 -0.00025 -0.00339 0.00384 0.00045 1.89953 A87 1.90110 -0.00003 0.00283 -0.00509 -0.00227 1.89884 A88 1.90506 -0.00006 0.00072 -0.00184 -0.00112 1.90395 A89 1.91819 0.00021 0.00334 -0.00351 -0.00017 1.91802 A90 1.94454 -0.00048 -0.00607 0.00928 0.00320 1.94774 A91 1.90199 0.00003 0.00131 -0.00209 -0.00076 1.90123 A92 1.88856 0.00018 -0.00046 0.00002 -0.00042 1.88814 A93 1.90483 0.00013 0.00121 -0.00201 -0.00081 1.90402 A94 1.90357 -0.00064 -0.00285 0.00106 -0.00180 1.90177 A95 1.95599 0.00039 -0.00051 0.00497 0.00448 1.96047 A96 1.92169 0.00041 0.00366 -0.00331 0.00036 1.92205 A97 1.88472 -0.00001 -0.00188 0.00088 -0.00100 1.88373 A98 1.89736 0.00003 -0.00155 0.00153 -0.00003 1.89733 A99 1.89933 -0.00020 0.00293 -0.00510 -0.00214 1.89719 A100 1.91651 -0.00103 -0.00144 0.00045 -0.00100 1.91552 A101 2.17195 0.00071 0.00158 -0.00148 0.00012 2.17207 A102 2.19386 0.00037 0.00005 0.00090 0.00096 2.19482 A103 2.11624 -0.00046 -0.00211 0.00045 -0.00167 2.11457 A104 1.88388 0.00038 -0.00047 0.00036 -0.00008 1.88380 A105 2.28306 0.00008 0.00254 -0.00082 0.00172 2.28478 A106 1.86407 -0.00017 -0.00122 0.00128 0.00008 1.86416 A107 2.12892 -0.00002 -0.00232 0.00185 -0.00046 2.12846 A108 2.29018 0.00019 0.00347 -0.00309 0.00039 2.29057 A109 1.91038 -0.00042 -0.00226 -0.00084 -0.00311 1.90727 A110 1.88022 0.00031 0.00279 -0.00304 -0.00023 1.87998 A111 1.88088 0.00016 0.00175 -0.00006 0.00169 1.88257 A112 1.92437 -0.00052 -0.00213 0.00141 -0.00073 1.92364 A113 1.93331 0.00087 0.00050 0.00069 0.00119 1.93450 A114 1.93328 -0.00041 -0.00056 0.00167 0.00112 1.93441 A115 1.88431 -0.00012 0.00161 -0.00406 -0.00246 1.88185 A116 1.94327 0.00056 0.00016 0.00277 0.00293 1.94620 A117 1.94210 -0.00050 -0.00163 0.00238 0.00074 1.94285 A118 1.89383 -0.00016 -0.00193 0.00197 0.00004 1.89387 A119 1.88652 0.00024 0.00050 -0.00084 -0.00033 1.88618 A120 1.91211 -0.00002 0.00128 -0.00232 -0.00105 1.91106 A121 1.89966 -0.00015 -0.00137 0.00123 -0.00014 1.89952 A122 1.93092 0.00011 0.00023 0.00107 0.00130 1.93222 A123 1.94020 0.00057 0.00248 -0.00043 0.00205 1.94224 A124 1.89937 -0.00005 -0.00059 -0.00026 -0.00085 1.89852 A125 1.88977 -0.00027 -0.00199 0.00100 -0.00099 1.88878 A126 1.90304 -0.00023 0.00112 -0.00259 -0.00147 1.90157 A127 1.89907 0.00003 0.00070 -0.00095 -0.00025 1.89882 A128 1.94037 -0.00045 -0.00274 0.00468 0.00193 1.94230 A129 1.92691 0.00033 0.00095 0.00006 0.00100 1.92791 A130 1.88554 0.00013 0.00075 -0.00205 -0.00130 1.88425 A131 1.90460 -0.00005 0.00058 -0.00145 -0.00086 1.90373 A132 1.90658 0.00001 -0.00019 -0.00044 -0.00063 1.90594 A133 2.07021 0.00030 -0.00246 0.00411 0.00166 2.07186 A134 2.16702 -0.00003 0.00170 -0.00188 -0.00018 2.16684 A135 2.04424 -0.00028 0.00054 -0.00236 -0.00182 2.04241 A136 2.07352 -0.00000 0.00015 -0.00091 -0.00076 2.07276 A137 2.12724 0.00014 -0.00055 0.00236 0.00180 2.12904 A138 2.08242 -0.00014 0.00040 -0.00145 -0.00105 2.08137 A139 2.09700 0.00001 -0.00089 0.00219 0.00131 2.09830 A140 2.09091 -0.00002 0.00032 -0.00123 -0.00090 2.09001 A141 2.09527 0.00001 0.00056 -0.00097 -0.00040 2.09487 A142 2.09803 -0.00006 0.00044 -0.00112 -0.00069 2.09734 A143 2.08601 0.00009 0.00010 -0.00005 0.00005 2.08605 A144 2.09914 -0.00002 -0.00053 0.00117 0.00064 2.09978 A145 2.09510 -0.00001 0.00057 -0.00123 -0.00066 2.09444 A146 2.09583 0.00002 -0.00013 0.00050 0.00037 2.09620 A147 2.09225 -0.00001 -0.00044 0.00073 0.00029 2.09254 A148 2.12208 0.00006 -0.00028 0.00075 0.00046 2.12254 A149 2.08994 0.00023 0.00209 -0.00212 -0.00003 2.08991 A150 2.07116 -0.00029 -0.00181 0.00137 -0.00044 2.07072 A151 3.19487 0.00087 0.00217 -0.00424 -0.00203 3.19284 A152 3.13160 0.00096 0.00398 -0.00234 0.00163 3.13323 D1 -0.54745 0.00010 0.01089 -0.01959 -0.00871 -0.55615 D2 -2.30832 -0.00168 0.02026 -0.03974 -0.01949 -2.32782 D3 2.60414 -0.00086 0.00691 -0.01725 -0.01034 2.59380 D4 -0.03235 0.00026 -0.01441 0.02321 0.00881 -0.02354 D5 2.71438 0.00147 -0.00968 0.01678 0.00709 2.72147 D6 -0.26748 -0.00074 -0.01249 0.02038 0.00791 -0.25958 D7 2.55671 0.00030 -0.00081 0.00232 0.00152 2.55823 D8 -2.05086 -0.00228 -0.00355 0.00117 -0.00239 -2.05325 D9 0.77333 -0.00124 0.00813 -0.01690 -0.00878 0.76456 D10 1.10201 -0.00112 0.00072 -0.00228 -0.00157 1.10043 D11 -2.35698 -0.00008 0.01240 -0.02035 -0.00796 -2.36494 D12 1.77930 0.00269 0.00932 -0.01002 -0.00073 1.77857 D13 -1.19964 0.00163 -0.00762 0.01735 0.00975 -1.18989 D14 -0.96801 0.00158 0.00486 -0.00375 0.00113 -0.96688 D15 2.33624 0.00051 -0.01208 0.02362 0.01160 2.34784 D16 0.96393 -0.00001 -0.00380 0.00987 0.00610 0.97003 D17 -0.95416 0.00042 -0.00468 0.00310 -0.00158 -0.95574 D18 0.59965 -0.00056 0.01312 -0.01893 -0.00579 0.59385 D19 -0.56208 0.00124 0.01028 -0.00222 0.00806 -0.55402 D20 1.45292 0.00354 0.01077 0.00010 0.01089 1.46380 D21 -2.69510 0.00135 0.00936 -0.00095 0.00841 -2.68669 D22 2.36478 0.00042 -0.00026 0.01141 0.01115 2.37594 D23 -1.90340 0.00273 0.00024 0.01374 0.01398 -1.88942 D24 0.23176 0.00054 -0.00118 0.01268 0.01150 0.24327 D25 -0.45123 -0.00020 -0.00661 0.00228 -0.00434 -0.45556 D26 2.89944 -0.00078 -0.01433 0.01419 -0.00015 2.89929 D27 2.87530 0.00056 0.00228 -0.00888 -0.00659 2.86871 D28 -0.05722 -0.00002 -0.00544 0.00303 -0.00241 -0.05962 D29 0.20754 0.00039 0.00899 -0.01295 -0.00397 0.20357 D30 -2.91935 0.00029 0.01142 -0.01179 -0.00037 -2.91972 D31 -3.12405 -0.00031 -0.00044 -0.00057 -0.00101 -3.12506 D32 0.03224 -0.00041 0.00200 0.00060 0.00259 0.03484 D33 -2.77567 -0.00085 -0.00436 0.01160 0.00722 -2.76845 D34 0.06082 0.00048 0.00689 -0.00550 0.00138 0.06221 D35 0.50554 -0.00023 -0.00423 0.01880 0.01458 0.52011 D36 -2.94115 0.00110 0.00702 0.00170 0.00873 -2.93242 D37 -0.04226 -0.00077 -0.00573 0.00585 0.00012 -0.04214 D38 3.10665 0.00005 -0.00252 0.00781 0.00528 3.11192 D39 2.97252 -0.00084 -0.00584 -0.00018 -0.00600 2.96651 D40 -0.16176 -0.00001 -0.00263 0.00177 -0.00085 -0.16261 D41 0.15211 0.00110 0.02798 0.02873 0.05671 0.20882 D42 -1.99948 0.00066 0.02109 0.03454 0.05563 -1.94385 D43 2.20200 0.00064 0.02436 0.03308 0.05744 2.25944 D44 -2.83604 0.00144 0.02802 0.03637 0.06440 -2.77165 D45 1.29555 0.00099 0.02113 0.04218 0.06331 1.35887 D46 -0.78615 0.00097 0.02440 0.04072 0.06512 -0.72103 D47 0.74193 -0.00068 -0.00554 -0.00135 -0.00686 0.73507 D48 -1.30550 -0.00329 -0.00573 -0.00399 -0.00971 -1.31521 D49 2.86219 -0.00075 -0.00527 -0.00227 -0.00753 2.85466 D50 -2.40332 -0.00013 0.00137 -0.01725 -0.01586 -2.41917 D51 1.83244 -0.00273 0.00117 -0.01988 -0.01871 1.81374 D52 -0.28305 -0.00019 0.00164 -0.01817 -0.01652 -0.29958 D53 0.14888 -0.00045 -0.00100 0.00377 0.00274 0.15162 D54 -3.10939 0.00018 0.01168 -0.01717 -0.00548 -3.11487 D55 -2.98967 -0.00091 -0.00677 0.01699 0.01021 -2.97946 D56 0.03524 -0.00028 0.00592 -0.00395 0.00200 0.03724 D57 -0.01075 -0.00034 -0.00768 0.01244 0.00474 -0.00601 D58 3.11886 -0.00012 -0.00743 0.01218 0.00471 3.12357 D59 3.12753 0.00017 -0.00144 -0.00195 -0.00339 3.12415 D60 -0.02604 0.00039 -0.00119 -0.00221 -0.00342 -0.02946 D61 2.95935 0.00117 0.00716 -0.01637 -0.00923 2.95012 D62 -0.03120 0.00005 -0.00843 0.00853 0.00009 -0.03110 D63 -0.22251 0.00128 0.01981 -0.03106 -0.01124 -0.23375 D64 3.07013 0.00016 0.00421 -0.00616 -0.00191 3.06822 D65 0.01570 0.00019 0.00784 -0.01003 -0.00220 0.01349 D66 -3.13253 0.00004 0.00758 -0.00873 -0.00117 -3.13370 D67 -3.08937 0.00010 -0.00373 0.00339 -0.00029 -3.08966 D68 0.04559 -0.00004 -0.00399 0.00468 0.00075 0.04634 D69 -0.09797 0.00009 -0.01719 0.01805 0.00085 -0.09712 D70 2.01544 0.00035 -0.00749 0.00519 -0.00232 2.01312 D71 -2.17502 0.00001 -0.01408 0.01385 -0.00025 -2.17528 D72 2.99920 0.00023 -0.00317 0.00176 -0.00139 2.99781 D73 -1.17058 0.00049 0.00652 -0.01110 -0.00456 -1.17514 D74 0.92214 0.00015 -0.00006 -0.00244 -0.00249 0.91965 D75 0.16347 0.00129 0.02877 -0.03083 -0.00204 0.16142 D76 2.18635 0.00164 0.03297 -0.03349 -0.00051 2.18584 D77 -1.97009 0.00132 0.03169 -0.03264 -0.00093 -1.97102 D78 -3.01932 0.00021 0.01210 -0.00167 0.01042 -3.00891 D79 -0.99644 0.00056 0.01630 -0.00433 0.01196 -0.98449 D80 1.13030 0.00024 0.01502 -0.00348 0.01153 1.14183 D81 3.09399 -0.00182 -0.01098 0.01488 0.00394 3.09792 D82 -0.09012 -0.00051 -0.00557 0.01166 0.00613 -0.08399 D83 -0.01167 -0.00079 0.00368 -0.01060 -0.00692 -0.01859 D84 3.08741 0.00051 0.00909 -0.01382 -0.00472 3.08269 D85 0.03431 0.00075 0.01406 -0.02335 -0.00929 0.02502 D86 -3.10374 0.00141 0.01799 -0.02261 -0.00459 -3.10833 D87 -3.14108 -0.00006 0.00043 0.00053 0.00093 -3.14015 D88 0.00406 0.00060 0.00436 0.00128 0.00563 0.00969 D89 0.01467 0.00069 -0.01017 0.01568 0.00552 0.02018 D90 -3.08375 -0.00065 -0.01571 0.01901 0.00331 -3.08045 D91 -3.13855 0.00117 0.00841 -0.01020 -0.00175 -3.14030 D92 0.04621 -0.00017 0.00287 -0.00686 -0.00396 0.04226 D93 -0.01176 -0.00030 0.01261 -0.01448 -0.00190 -0.01366 D94 3.12525 0.00014 0.00684 -0.00656 0.00021 3.12546 D95 3.14092 -0.00077 -0.00521 0.01016 0.00503 -3.13723 D96 -0.00526 -0.00033 -0.01097 0.01808 0.00714 0.00188 D97 0.00759 0.00026 -0.03058 0.03711 0.00652 0.01410 D98 2.10022 -0.00041 -0.03279 0.03652 0.00373 2.10395 D99 -2.09622 -0.00064 -0.03092 0.03680 0.00587 -2.09036 D100 3.13579 0.00083 -0.00917 0.00731 -0.00185 3.13394 D101 -1.05476 0.00015 -0.01138 0.00673 -0.00464 -1.05940 D102 1.03198 -0.00008 -0.00950 0.00700 -0.00250 1.02948 D103 1.15182 -0.00092 -0.01614 0.00359 -0.01255 1.13927 D104 -1.92479 -0.00071 -0.01257 0.00617 -0.00640 -1.93119 D105 -0.93559 0.00023 -0.02024 0.00828 -0.01196 -0.94755 D106 2.27099 0.00044 -0.01667 0.01086 -0.00581 2.26518 D107 -3.00920 -0.00003 -0.01872 0.00634 -0.01238 -3.02157 D108 0.19738 0.00018 -0.01515 0.00892 -0.00622 0.19116 D109 0.00593 0.00070 0.00220 -0.00383 -0.00162 0.00431 D110 3.13938 -0.00023 -0.00142 -0.00597 -0.00737 3.13201 D111 -3.11933 0.00058 0.00499 -0.00255 0.00242 -3.11691 D112 0.01413 -0.00034 0.00137 -0.00469 -0.00333 0.01080 D113 3.09940 -0.00031 -0.01046 0.02027 0.00982 3.10922 D114 -1.08771 -0.00019 -0.00946 0.01895 0.00949 -1.07822 D115 1.03539 0.00005 -0.00744 0.01821 0.01079 1.04618 D116 -1.05302 -0.00022 -0.00555 0.01529 0.00973 -1.04329 D117 1.04306 -0.00010 -0.00456 0.01396 0.00939 1.05245 D118 -3.11703 0.00014 -0.00253 0.01323 0.01069 -3.10634 D119 1.04351 0.00030 -0.00751 0.01901 0.01150 1.05501 D120 3.13959 0.00042 -0.00652 0.01769 0.01117 -3.13243 D121 -1.02050 0.00065 -0.00449 0.01695 0.01246 -1.00804 D122 -3.05213 0.00074 -0.01651 0.02970 0.01319 -3.03894 D123 -0.97939 0.00074 -0.01741 0.02996 0.01255 -0.96684 D124 1.13423 0.00078 -0.01782 0.03205 0.01424 1.14847 D125 1.09351 -0.00058 -0.02407 0.03577 0.01170 1.10521 D126 -3.11694 -0.00058 -0.02497 0.03603 0.01106 -3.10588 D127 -1.00332 -0.00054 -0.02538 0.03813 0.01275 -0.99057 D128 -0.98415 -0.00026 -0.02067 0.03009 0.00942 -0.97473 D129 1.08858 -0.00026 -0.02157 0.03036 0.00878 1.09736 D130 -3.08098 -0.00022 -0.02198 0.03245 0.01047 -3.07051 D131 -2.98169 -0.00071 -0.02137 0.01459 -0.00678 -2.98847 D132 -0.90267 -0.00073 -0.02364 0.01703 -0.00660 -0.90926 D133 1.22675 -0.00073 -0.02002 0.01340 -0.00661 1.22014 D134 -0.90227 0.00019 -0.01969 0.01388 -0.00581 -0.90808 D135 1.17676 0.00016 -0.02196 0.01632 -0.00563 1.17113 D136 -2.97701 0.00016 -0.01834 0.01269 -0.00565 -2.98266 D137 1.21818 0.00021 -0.01865 0.01478 -0.00387 1.21430 D138 -2.98598 0.00018 -0.02091 0.01721 -0.00370 -2.98968 D139 -0.85656 0.00019 -0.01729 0.01359 -0.00371 -0.86028 D140 0.00617 -0.00034 -0.00396 0.00732 0.00337 0.00954 D141 -3.12804 -0.00018 -0.00365 0.00584 0.00222 -3.12582 D142 3.13444 -0.00010 -0.00371 0.00703 0.00331 3.13775 D143 0.00024 0.00006 -0.00340 0.00556 0.00216 0.00240 D144 -3.04427 -0.00011 0.00247 -0.00563 -0.00317 -3.04744 D145 -0.97803 -0.00013 0.00097 -0.00449 -0.00352 -0.98155 D146 1.15488 -0.00001 0.00380 -0.00688 -0.00309 1.15179 D147 1.13756 -0.00001 -0.00352 0.00404 0.00052 1.13808 D148 -3.07939 -0.00004 -0.00501 0.00518 0.00017 -3.07922 D149 -0.94648 0.00009 -0.00219 0.00279 0.00060 -0.94588 D150 -0.97227 0.00002 -0.00108 -0.00131 -0.00239 -0.97466 D151 1.09397 -0.00001 -0.00257 -0.00017 -0.00274 1.09123 D152 -3.05631 0.00012 0.00025 -0.00257 -0.00231 -3.05862 D153 3.12264 -0.00017 -0.01707 0.02699 0.00992 3.13257 D154 -1.07554 -0.00003 -0.01298 0.02119 0.00820 -1.06734 D155 1.03806 -0.00005 -0.01323 0.02241 0.00918 1.04724 D156 -1.02623 -0.00010 -0.01002 0.01609 0.00607 -1.02015 D157 1.05878 0.00003 -0.00593 0.01029 0.00435 1.06313 D158 -3.11081 0.00002 -0.00618 0.01151 0.00533 -3.10548 D159 1.05985 0.00001 -0.01114 0.01974 0.00861 1.06846 D160 -3.13834 0.00014 -0.00705 0.01394 0.00689 -3.13145 D161 -1.02474 0.00013 -0.00730 0.01516 0.00787 -1.01687 D162 3.08102 0.00023 -0.00628 0.01932 0.01305 3.09407 D163 -1.11620 0.00003 -0.01082 0.02424 0.01342 -1.10277 D164 1.00048 0.00033 -0.00481 0.01879 0.01398 1.01446 D165 0.96765 0.00015 -0.00621 0.02030 0.01410 0.98176 D166 3.05362 -0.00005 -0.01075 0.02522 0.01448 3.06810 D167 -1.11288 0.00025 -0.00474 0.01978 0.01503 -1.09785 D168 -1.13248 -0.00016 -0.01037 0.02325 0.01288 -1.11960 D169 0.95348 -0.00036 -0.01491 0.02816 0.01325 0.96674 D170 3.07017 -0.00006 -0.00891 0.02272 0.01380 3.08397 D171 0.00473 -0.00018 -0.01034 0.00809 -0.00226 0.00247 D172 -3.13170 -0.00068 -0.00377 -0.00085 -0.00463 -3.13633 D173 -3.13286 0.00056 -0.00586 0.00893 0.00307 -3.12979 D174 0.01390 0.00007 0.00072 -0.00001 0.00070 0.01459 D175 -3.11173 -0.00033 -0.00827 0.00448 -0.00379 -3.11552 D176 -1.03463 -0.00027 -0.00953 0.00597 -0.00356 -1.03819 D177 1.10397 -0.00025 -0.00893 0.00664 -0.00229 1.10168 D178 1.10611 -0.00014 -0.00905 0.00787 -0.00118 1.10493 D179 -3.09997 -0.00009 -0.01031 0.00935 -0.00096 -3.10092 D180 -0.96137 -0.00007 -0.00971 0.01002 0.00032 -0.96105 D181 -1.04017 0.00014 -0.00722 0.00430 -0.00292 -1.04309 D182 1.03694 0.00019 -0.00848 0.00578 -0.00270 1.03424 D183 -3.10765 0.00022 -0.00788 0.00645 -0.00143 -3.10907 D184 -3.14036 0.00027 0.00978 -0.01151 -0.00173 3.14110 D185 -1.05421 0.00018 0.00833 -0.01041 -0.00208 -1.05629 D186 1.06287 0.00035 0.01160 -0.01326 -0.00166 1.06120 D187 -1.05660 -0.00035 0.00750 -0.01355 -0.00605 -1.06265 D188 1.02954 -0.00044 0.00605 -0.01245 -0.00640 1.02314 D189 -3.13656 -0.00026 0.00932 -0.01530 -0.00598 3.14064 D190 1.08969 0.00012 0.00629 -0.01056 -0.00427 1.08542 D191 -3.10735 0.00003 0.00484 -0.00946 -0.00462 -3.11197 D192 -0.99027 0.00020 0.00811 -0.01231 -0.00420 -0.99447 D193 3.09727 0.00002 0.00918 -0.01510 -0.00592 3.09135 D194 -1.11143 -0.00007 0.00889 -0.01540 -0.00651 -1.11794 D195 1.00751 -0.00014 0.00745 -0.01277 -0.00532 1.00219 D196 1.00793 -0.00008 0.01056 -0.01444 -0.00388 1.00405 D197 3.08241 -0.00017 0.01027 -0.01474 -0.00447 3.07794 D198 -1.08183 -0.00024 0.00883 -0.01211 -0.00328 -1.08511 D199 -1.13318 0.00026 0.01331 -0.01787 -0.00456 -1.13774 D200 0.94130 0.00017 0.01302 -0.01817 -0.00515 0.93615 D201 3.06025 0.00010 0.01158 -0.01554 -0.00396 3.05629 D202 0.04305 0.00008 0.00336 -0.00183 0.00154 0.04458 D203 -3.09290 0.00012 0.00349 -0.00138 0.00212 -3.09078 D204 3.12423 -0.00011 0.00011 -0.00424 -0.00413 3.12010 D205 -0.01171 -0.00007 0.00024 -0.00378 -0.00355 -0.01526 D206 3.08839 -0.00011 -0.00352 0.00090 -0.00260 3.08579 D207 -0.04901 -0.00006 -0.00243 0.00079 -0.00162 -0.05063 D208 0.01089 0.00007 0.00012 0.00323 0.00334 0.01424 D209 -3.12651 0.00012 0.00121 0.00311 0.00431 -3.12219 D210 -3.13940 -0.00000 -0.00083 0.00194 0.00112 -3.13828 D211 0.00460 0.00001 -0.00033 0.00160 0.00128 0.00588 D212 0.00787 0.00004 -0.00070 0.00240 0.00170 0.00957 D213 -3.13131 0.00005 -0.00020 0.00206 0.00186 -3.12945 D214 -3.14129 0.00001 -0.00046 0.00055 0.00009 -3.14119 D215 0.00374 0.00004 0.00006 0.00127 0.00133 0.00507 D216 0.00272 0.00002 0.00004 0.00021 0.00025 0.00297 D217 -3.13545 0.00005 0.00056 0.00093 0.00149 -3.13396 D218 3.13561 -0.00007 -0.00067 -0.00146 -0.00213 3.13348 D219 -0.00452 -0.00004 0.00029 -0.00180 -0.00151 -0.00603 D220 -0.00255 -0.00003 -0.00016 -0.00074 -0.00089 -0.00344 D221 3.14051 -0.00000 0.00081 -0.00108 -0.00027 3.14024 D222 -0.00303 -0.00002 -0.00038 -0.00052 -0.00091 -0.00394 D223 3.13441 -0.00007 -0.00145 -0.00042 -0.00187 3.13254 D224 3.14003 0.00001 0.00058 -0.00087 -0.00029 3.13974 D225 -0.00571 -0.00004 -0.00049 -0.00076 -0.00125 -0.00696 Item Value Threshold Converged? Maximum Force 0.003540 0.000450 NO RMS Force 0.000701 0.000300 NO Maximum Displacement 0.279228 0.001800 NO RMS Displacement 0.041869 0.001200 NO Predicted change in Energy=-3.143679D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS4 Framework group C1[X(C27H39BN6NiS4)] Deg. of freedom 228 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 -1.007392 -0.682992 0.043135 2 16 0 -1.991439 0.453215 -1.617735 3 16 0 -3.960696 0.527284 -1.037820 4 16 0 -3.732431 1.380190 0.801057 5 16 0 -2.379517 0.061507 1.661980 6 7 0 1.457469 -0.323637 1.187989 7 7 0 0.426243 -1.617084 2.613212 8 7 0 1.438156 -0.775792 -1.289784 9 7 0 0.128571 -2.188505 -2.314068 10 7 0 1.179227 1.606168 -0.488581 11 7 0 0.029823 3.460492 -0.287263 12 5 0 1.916862 0.234772 -0.197351 13 6 0 0.315344 -1.061203 1.368987 14 6 0 2.231631 -0.360950 2.341835 15 1 0 3.174888 0.170286 2.421851 16 6 0 1.593191 -1.160677 3.231818 17 1 0 1.866668 -1.454204 4.238981 18 6 0 -0.400818 -2.700604 3.239043 19 6 0 -1.280648 -3.376542 2.183147 20 1 0 -1.841645 -4.182950 2.680305 21 1 0 -1.993753 -2.682106 1.718982 22 1 0 -0.648319 -3.820622 1.395676 23 6 0 -1.239804 -2.110139 4.383739 24 1 0 -1.762270 -2.928209 4.904749 25 1 0 -0.590690 -1.597320 5.113099 26 1 0 -1.983996 -1.397289 4.001222 27 6 0 0.561145 -3.770755 3.803980 28 1 0 -0.033926 -4.640133 4.121899 29 1 0 1.276737 -4.095058 3.031481 30 1 0 1.120767 -3.411559 4.680645 31 6 0 0.199797 -1.346687 -1.244855 32 6 0 2.121430 -1.223537 -2.411732 33 1 0 3.123750 -0.882359 -2.652260 34 6 0 1.313798 -2.110041 -3.049989 35 1 0 1.475576 -2.691368 -3.951006 36 6 0 -0.969201 -3.131847 -2.701595 37 6 0 -2.071237 -3.182655 -1.636065 38 1 0 -2.784563 -3.963167 -1.944770 39 1 0 -1.662950 -3.454357 -0.651343 40 1 0 -2.606962 -2.228437 -1.545877 41 6 0 -1.564392 -2.662666 -4.040792 42 1 0 -2.367066 -3.354854 -4.340436 43 1 0 -1.987440 -1.651575 -3.929298 44 1 0 -0.805663 -2.649769 -4.839412 45 6 0 -0.357587 -4.541997 -2.839668 46 1 0 -1.159197 -5.257875 -3.076403 47 1 0 0.392674 -4.595509 -3.643202 48 1 0 0.117549 -4.843876 -1.891742 49 6 0 0.424548 2.336479 0.335060 50 1 0 0.145196 2.036374 1.340706 51 6 0 1.253053 2.275185 -1.693723 52 1 0 1.818378 1.868982 -2.528875 53 6 0 0.537214 3.431515 -1.577059 54 1 0 0.343006 4.226996 -2.288232 55 6 0 -0.824794 4.563902 0.257797 56 6 0 -1.201529 4.242705 1.708776 57 1 0 -1.848919 5.052213 2.075439 58 1 0 -1.754390 3.292390 1.781724 59 1 0 -0.309236 4.199621 2.354248 60 6 0 -0.005733 5.863738 0.196776 61 1 0 -0.617575 6.688158 0.593179 62 1 0 0.908518 5.776819 0.804535 63 1 0 0.275482 6.110817 -0.839116 64 6 0 -2.082797 4.667172 -0.624922 65 1 0 -2.746685 5.439354 -0.207213 66 1 0 -1.825588 4.961295 -1.654829 67 1 0 -2.618374 3.705038 -0.646007 68 6 0 3.527629 0.434981 -0.226321 69 6 0 4.354975 -0.706129 -0.133825 70 1 0 3.884814 -1.697163 -0.087925 71 6 0 5.748092 -0.608751 -0.091921 72 1 0 6.361365 -1.511896 -0.023261 73 6 0 6.359013 0.652659 -0.135095 74 1 0 7.448736 0.736836 -0.103102 75 6 0 5.565100 1.799910 -0.213546 76 1 0 6.033114 2.788140 -0.239981 77 6 0 4.166965 1.686797 -0.256009 78 1 0 3.567238 2.602425 -0.308755 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0863033 0.0813853 0.0670722 Standard basis: def2TZVPP (5D, 7F) There are 2081 symmetry adapted cartesian basis functions of A symmetry. There are 1832 symmetry adapted basis functions of A symmetry. 1832 basis functions, 2803 primitive gaussians, 2081 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6840.0465955185 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 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= 78. 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= 232903 NPrTT= 650294 LenC2= 180312 LenP2D= 345923. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 110 by ecpmxn. NBasis= 1832 RedAO= T EigKep= 6.33D-06 NBF= 1832 NBsUse= 1832 1.00D-06 EigRej= -1.00D+00 NBFU= 1832 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.996390 -0.002179 -0.003875 0.084778 Ang= -9.74 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= 71179923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3674 2094. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1285 330. EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.02421 SCF Done: E(RMN15L) = -4506.15081891 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 232903 NPrTT= 650294 LenC2= 180312 LenP2D= 345923. 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 -0.000272652 0.000475724 -0.000565362 2 16 -0.000125654 0.000215132 0.000269290 3 16 0.000215369 0.000213776 -0.000069095 4 16 -0.000385427 -0.000208267 0.000411382 5 16 0.000423781 -0.000524023 0.000447312 6 7 0.000389223 -0.001096619 -0.000610798 7 7 0.000539038 0.000761294 0.000200838 8 7 -0.001233026 -0.000085360 0.000174111 9 7 0.001186836 0.000225972 0.000866850 10 7 -0.000181672 0.000477188 0.001499719 11 7 0.000263299 -0.000989699 0.000633787 12 5 -0.000117019 -0.000399117 0.000075488 13 6 -0.000145097 0.000392053 -0.000242365 14 6 0.000434787 0.000460651 -0.000548063 15 1 0.000091626 -0.000070101 0.000032814 16 6 -0.000867298 0.000009723 0.000454784 17 1 0.000009932 -0.000200277 -0.000168149 18 6 -0.000321523 0.000484783 -0.000508699 19 6 0.000096396 0.000330440 0.000002126 20 1 0.000016487 -0.000355566 0.000184260 21 1 -0.000445601 -0.000013583 -0.000079157 22 1 0.000066089 -0.000220175 -0.000036978 23 6 0.000295772 -0.000150546 0.000330305 24 1 -0.000121296 -0.000002685 0.000161217 25 1 0.000324240 0.000191062 -0.000001685 26 1 0.000051778 0.000174628 0.000205539 27 6 -0.000240485 -0.000392211 -0.000739597 28 1 -0.000127691 -0.000226532 0.000038403 29 1 0.000106028 -0.000108198 0.000148321 30 1 -0.000141562 -0.000263995 0.000178741 31 6 -0.000150333 -0.000075149 -0.000369894 32 6 0.000809060 0.001213736 -0.000502105 33 1 0.000045898 0.000121392 0.000084727 34 6 -0.000358165 -0.001143154 0.000031798 35 1 -0.000135018 -0.000151115 -0.000070567 36 6 -0.000130567 0.000066077 -0.000665820 37 6 0.000659547 0.000202126 0.000521390 38 1 -0.000368438 -0.000188012 0.000121464 39 1 0.000396752 0.000341455 0.000305155 40 1 -0.000230157 -0.000413494 -0.000253764 41 6 -0.000467622 0.000044476 0.000078275 42 1 0.000118383 -0.000131888 0.000122261 43 1 0.000200249 -0.000073419 0.000330583 44 1 0.000512663 0.000534266 0.000159309 45 6 -0.000556585 0.000621626 -0.001082857 46 1 -0.000184029 -0.000208440 -0.000035481 47 1 -0.000154916 -0.000231730 -0.000107204 48 1 -0.000092001 -0.000079444 0.000250089 49 6 -0.000763173 0.000434738 -0.000024962 50 1 -0.000113040 0.000511073 -0.000245248 51 6 0.000986357 -0.000659310 -0.000193445 52 1 -0.000038189 0.000052709 0.000020129 53 6 -0.000024829 0.000181111 -0.001112466 54 1 -0.000070166 0.000174822 -0.000050006 55 6 -0.000171299 -0.000855720 0.000265784 56 6 0.000540166 -0.000383090 -0.000320824 57 1 -0.000242573 -0.000028460 0.000071885 58 1 -0.000161088 0.000008100 -0.000486942 59 1 0.000382058 0.000076423 -0.000043187 60 6 -0.000019326 -0.000290818 0.000300764 61 1 -0.000069857 -0.000052951 -0.000049957 62 1 -0.000035109 0.000067352 0.000088740 63 1 -0.000281985 0.000041703 -0.000118353 64 6 -0.000006465 0.000919847 0.000272716 65 1 -0.000196495 0.000094597 -0.000070036 66 1 0.000367595 0.000429469 0.000010520 67 1 0.000207051 0.000147321 0.000004200 68 6 -0.000385816 -0.000750842 0.000473577 69 6 0.000110182 -0.000680160 0.000996609 70 1 0.000039964 -0.000190044 0.000184167 71 6 0.000467479 0.000196136 0.000572713 72 1 -0.000098932 -0.000089507 0.000079986 73 6 0.000653033 0.000791904 -0.000032824 74 1 0.000019333 0.000031641 -0.000089977 75 6 -0.000224108 0.000343457 -0.001016190 76 1 -0.000075610 -0.000010492 -0.000059658 77 6 -0.000614111 -0.000311332 -0.000970393 78 1 0.000119556 0.000245542 -0.000120017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001499719 RMS 0.000415788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001657148 RMS 0.000382803 Search for a local minimum. Step number 13 out of a maximum of 468 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 9 10 11 12 13 DE= -1.61D-04 DEPred=-3.14D-04 R= 5.13D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 5.0454D-01 5.4872D-01 Trust test= 5.13D-01 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 1 -1 1 -1 1 0 0 1 -1 0 0 1 0 Eigenvalues --- 0.00220 0.00296 0.00319 0.00337 0.00372 Eigenvalues --- 0.00386 0.00415 0.00452 0.00467 0.00526 Eigenvalues --- 0.00597 0.00729 0.00882 0.01101 0.01187 Eigenvalues --- 0.01256 0.01364 0.01413 0.01517 0.01571 Eigenvalues --- 0.01805 0.01926 0.02034 0.02088 0.02133 Eigenvalues --- 0.02216 0.02240 0.02247 0.02276 0.02281 Eigenvalues --- 0.02284 0.02305 0.02454 0.02479 0.02512 Eigenvalues --- 0.02515 0.02528 0.02582 0.02595 0.02654 Eigenvalues --- 0.02677 0.03006 0.03224 0.03453 0.03852 Eigenvalues --- 0.04342 0.04474 0.04744 0.04802 0.04874 Eigenvalues --- 0.05201 0.05350 0.05401 0.05451 0.05487 Eigenvalues --- 0.05501 0.05534 0.05539 0.05572 0.05595 Eigenvalues --- 0.05612 0.05643 0.05750 0.05764 0.05768 Eigenvalues --- 0.05801 0.05847 0.05848 0.05860 0.05887 Eigenvalues --- 0.05954 0.05985 0.06037 0.06233 0.06463 Eigenvalues --- 0.06653 0.08071 0.09773 0.10319 0.12012 Eigenvalues --- 0.12855 0.13248 0.13658 0.13961 0.14696 Eigenvalues --- 0.15143 0.15293 0.15446 0.15516 0.15691 Eigenvalues --- 0.15791 0.15920 0.15983 0.15995 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 --- 0.16005 0.16008 0.16059 0.16080 0.16126 Eigenvalues --- 0.16279 0.16607 0.16724 0.17373 0.18146 Eigenvalues --- 0.19957 0.20985 0.21745 0.21949 0.22003 Eigenvalues --- 0.22669 0.22843 0.22958 0.23154 0.23439 Eigenvalues --- 0.23488 0.23657 0.24119 0.24267 0.24705 Eigenvalues --- 0.25198 0.25378 0.26332 0.26466 0.27790 Eigenvalues --- 0.28771 0.29140 0.29243 0.29395 0.29706 Eigenvalues --- 0.29783 0.29958 0.30091 0.30427 0.30549 Eigenvalues --- 0.30737 0.31185 0.31432 0.32838 0.33073 Eigenvalues --- 0.33558 0.36535 0.40328 0.40667 0.41380 Eigenvalues --- 0.42123 0.44164 0.44343 0.44656 0.45888 Eigenvalues --- 0.46759 0.46860 0.48011 0.48329 0.48595 Eigenvalues --- 0.49839 0.50087 0.50488 0.51032 0.51250 Eigenvalues --- 0.51256 0.51292 0.51298 0.51312 0.51317 Eigenvalues --- 0.51334 0.51345 0.51349 0.51375 0.51381 Eigenvalues --- 0.51390 0.51392 0.51397 0.51407 0.51441 Eigenvalues --- 0.51453 0.51466 0.51473 0.51501 0.51518 Eigenvalues --- 0.51527 0.51577 0.51807 0.51919 0.52212 Eigenvalues --- 0.53066 0.53530 0.56091 0.56546 0.57225 Eigenvalues --- 0.57555 0.57608 0.57629 0.57635 0.57663 Eigenvalues --- 0.57674 0.57701 0.57719 0.57733 0.57780 Eigenvalues --- 0.57840 0.58078 0.73493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-3.40518581D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.57417 0.39141 -0.06798 0.00190 0.10050 Iteration 1 RMS(Cart)= 0.02168470 RMS(Int)= 0.00019082 Iteration 2 RMS(Cart)= 0.00031576 RMS(Int)= 0.00000575 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23307 -0.00035 -0.00224 -0.00050 -0.00273 4.23034 R2 4.24985 -0.00020 0.00090 0.00029 0.00120 4.25105 R3 3.61059 -0.00027 -0.00179 0.00128 -0.00052 3.61007 R4 3.56388 0.00040 -0.00010 0.00125 0.00115 3.56503 R5 3.88189 0.00001 0.00093 -0.00022 0.00071 3.88260 R6 3.85477 -0.00008 -0.00018 0.00030 0.00012 3.85489 R7 3.92340 -0.00013 -0.00212 0.00004 -0.00208 3.92132 R8 2.95307 -0.00044 -0.00130 -0.00012 -0.00142 2.95166 R9 2.59190 -0.00006 -0.00041 -0.00010 -0.00051 2.59139 R10 2.62671 0.00040 0.00122 -0.00033 0.00089 2.62760 R11 2.58374 -0.00013 -0.00084 0.00074 -0.00010 2.58364 R12 2.64072 -0.00012 0.00016 -0.00034 -0.00018 2.64054 R13 2.83441 0.00021 -0.00121 0.00071 -0.00051 2.83390 R14 2.95415 -0.00100 -0.00184 -0.00006 -0.00190 2.95225 R15 2.57826 -0.00029 0.00015 -0.00050 -0.00035 2.57791 R16 2.62264 0.00056 0.00119 -0.00010 0.00110 2.62374 R17 2.57513 0.00041 -0.00036 0.00082 0.00045 2.57558 R18 2.64055 -0.00039 -0.00010 -0.00052 -0.00063 2.63992 R19 2.83155 -0.00051 -0.00112 0.00007 -0.00105 2.83050 R20 2.99368 -0.00067 -0.00117 -0.00070 -0.00187 2.99181 R21 2.52212 0.00046 0.00001 0.00012 0.00013 2.52224 R22 2.60851 0.00109 0.00129 0.00013 0.00143 2.60994 R23 2.53991 0.00026 -0.00022 0.00017 -0.00005 2.53986 R24 2.61975 0.00014 0.00043 -0.00008 0.00034 2.62009 R25 2.83142 -0.00026 -0.00050 0.00004 -0.00045 2.83097 R26 3.06782 -0.00031 -0.00109 0.00125 0.00017 3.06799 R27 2.05133 -0.00004 0.00004 -0.00029 -0.00025 2.05108 R28 2.56282 0.00086 0.00074 -0.00007 0.00066 2.56348 R29 2.04870 -0.00025 0.00003 -0.00037 -0.00034 2.04836 R30 2.89437 0.00020 0.00027 -0.00002 0.00025 2.89463 R31 2.90482 -0.00050 -0.00068 -0.00031 -0.00099 2.90383 R32 2.92129 -0.00100 -0.00082 -0.00117 -0.00199 2.91930 R33 2.08057 0.00024 0.00032 0.00013 0.00045 2.08102 R34 2.07544 0.00023 -0.00002 -0.00006 -0.00008 2.07536 R35 2.08484 0.00009 -0.00019 -0.00008 -0.00027 2.08456 R36 2.08184 0.00019 0.00011 0.00009 0.00020 2.08204 R37 2.08410 0.00011 0.00010 0.00014 0.00025 2.08435 R38 2.07724 -0.00026 -0.00003 -0.00004 -0.00007 2.07716 R39 2.07956 0.00015 0.00041 -0.00001 0.00039 2.07995 R40 2.08213 0.00009 0.00002 0.00016 0.00019 2.08232 R41 2.07933 -0.00022 -0.00011 -0.00007 -0.00018 2.07915 R42 2.05181 0.00006 0.00005 -0.00028 -0.00024 2.05158 R43 2.56720 0.00067 0.00082 -0.00020 0.00063 2.56782 R44 2.04924 -0.00004 0.00014 -0.00043 -0.00029 2.04895 R45 2.89839 -0.00014 -0.00033 -0.00003 -0.00036 2.89803 R46 2.90786 -0.00062 -0.00068 -0.00071 -0.00139 2.90647 R47 2.91634 -0.00138 -0.00062 -0.00139 -0.00201 2.91433 R48 2.08156 0.00022 0.00029 0.00007 0.00035 2.08191 R49 2.07887 0.00034 0.00007 0.00014 0.00022 2.07908 R50 2.07497 0.00040 0.00026 0.00038 0.00063 2.07561 R51 2.08144 0.00017 0.00015 0.00011 0.00025 2.08170 R52 2.08188 -0.00038 -0.00037 -0.00024 -0.00062 2.08127 R53 2.08181 0.00044 0.00032 0.00043 0.00075 2.08256 R54 2.07965 0.00016 0.00046 -0.00005 0.00041 2.08006 R55 2.07992 -0.00012 0.00011 -0.00022 -0.00010 2.07982 R56 2.08337 0.00009 -0.00019 0.00022 0.00002 2.08340 R57 2.05227 0.00010 0.00026 -0.00028 -0.00002 2.05225 R58 2.05457 -0.00005 0.00006 -0.00031 -0.00025 2.05432 R59 2.57941 0.00029 0.00067 -0.00016 0.00051 2.57992 R60 2.04952 -0.00003 0.00011 -0.00037 -0.00025 2.04927 R61 2.89717 -0.00096 -0.00085 -0.00105 -0.00190 2.89526 R62 2.90561 -0.00033 -0.00034 -0.00011 -0.00044 2.90516 R63 2.91069 -0.00165 -0.00215 -0.00110 -0.00325 2.90744 R64 2.07772 0.00018 0.00029 0.00001 0.00031 2.07802 R65 2.08220 -0.00042 0.00002 -0.00038 -0.00037 2.08183 R66 2.08271 0.00013 -0.00012 0.00024 0.00013 2.08284 R67 2.07969 0.00009 0.00019 -0.00001 0.00017 2.07986 R68 2.08108 0.00008 0.00001 0.00015 0.00016 2.08125 R69 2.08145 -0.00014 -0.00011 -0.00004 -0.00015 2.08130 R70 2.07998 0.00020 0.00011 0.00014 0.00025 2.08023 R71 2.08159 0.00008 0.00007 0.00004 0.00011 2.08170 R72 2.08127 -0.00007 0.00004 0.00011 0.00015 2.08142 R73 2.66926 0.00081 0.00110 -0.00001 0.00109 2.67035 R74 2.65685 0.00136 0.00109 0.00035 0.00144 2.65828 R75 2.07466 0.00025 0.00032 -0.00011 0.00021 2.07487 R76 2.64022 0.00078 0.00081 -0.00006 0.00076 2.64098 R77 2.06706 -0.00003 -0.00003 -0.00012 -0.00015 2.06691 R78 2.64983 0.00116 0.00141 -0.00018 0.00123 2.65106 R79 2.06630 0.00005 0.00012 -0.00016 -0.00004 2.06626 R80 2.64064 0.00117 0.00119 0.00004 0.00123 2.64187 R81 2.06693 0.00005 0.00009 -0.00014 -0.00005 2.06688 R82 2.65194 0.00074 0.00102 -0.00006 0.00096 2.65290 R83 2.07081 -0.00006 0.00009 -0.00022 -0.00013 2.07068 A1 1.66873 0.00001 -0.00012 -0.00057 -0.00069 1.66804 A2 2.73644 0.00014 0.00203 0.00081 0.00283 2.73927 A3 1.52411 0.00058 0.00125 0.00044 0.00171 1.52582 A4 1.55920 0.00038 -0.00212 0.00131 -0.00083 1.55837 A5 1.53190 -0.00049 0.00133 0.00039 0.00172 1.53362 A6 1.80298 -0.00011 0.00160 0.00066 0.00229 1.80527 A7 1.73381 0.00063 0.00009 -0.00014 -0.00005 1.73376 A8 1.75296 -0.00042 -0.00076 -0.00091 -0.00166 1.75131 A9 1.88531 0.00046 0.00019 0.00046 0.00068 1.88599 A10 2.15789 0.00015 -0.00152 0.00110 -0.00042 2.15747 A11 2.19168 -0.00009 0.00153 -0.00173 -0.00020 2.19149 A12 1.91750 -0.00012 -0.00041 0.00016 -0.00025 1.91726 A13 1.91537 0.00017 0.00018 -0.00010 0.00008 1.91544 A14 2.25065 -0.00159 -0.00178 0.00157 -0.00021 2.25044 A15 2.10796 0.00143 0.00187 -0.00163 0.00025 2.10821 A16 2.12401 0.00042 0.00000 0.00174 0.00173 2.12574 A17 2.24301 -0.00085 -0.00040 -0.00221 -0.00260 2.24041 A18 1.91611 0.00043 0.00042 0.00048 0.00090 1.91701 A19 1.91157 0.00037 0.00039 0.00018 0.00057 1.91214 A20 2.25253 0.00009 -0.00031 0.00096 0.00067 2.25320 A21 2.11832 -0.00046 -0.00001 -0.00105 -0.00103 2.11728 A22 2.24405 0.00137 -0.00031 0.00145 0.00115 2.24520 A23 2.15936 -0.00141 0.00013 -0.00186 -0.00172 2.15764 A24 1.87950 0.00004 0.00006 0.00041 0.00047 1.87996 A25 1.88159 0.00074 0.00063 0.00075 0.00137 1.88296 A26 2.23310 -0.00036 -0.00133 -0.00035 -0.00166 2.23144 A27 2.16833 -0.00038 0.00073 -0.00035 0.00040 2.16873 A28 1.87390 -0.00031 0.00089 0.00082 0.00172 1.87562 A29 1.91286 0.00070 -0.00235 0.00209 -0.00027 1.91259 A30 1.93005 0.00006 0.00025 -0.00047 -0.00023 1.92982 A31 1.86352 0.00023 -0.00132 0.00073 -0.00060 1.86292 A32 1.95098 -0.00028 0.00018 -0.00194 -0.00176 1.94922 A33 1.93045 -0.00038 0.00220 -0.00106 0.00114 1.93160 A34 1.95893 0.00044 -0.00006 0.00036 0.00029 1.95922 A35 2.44669 -0.00056 0.00032 0.00071 0.00104 2.44774 A36 1.84541 0.00024 0.00070 -0.00034 0.00037 1.84578 A37 2.13177 0.00000 -0.00010 -0.00051 -0.00061 2.13117 A38 1.87380 -0.00012 -0.00023 0.00006 -0.00018 1.87362 A39 2.27743 0.00012 0.00034 0.00043 0.00077 2.27820 A40 1.87048 -0.00016 -0.00018 0.00004 -0.00014 1.87034 A41 2.13351 0.00005 -0.00058 -0.00025 -0.00083 2.13268 A42 2.27912 0.00011 0.00079 0.00017 0.00096 2.28008 A43 1.92614 -0.00034 -0.00033 0.00267 0.00233 1.92847 A44 1.91154 0.00025 0.00056 0.00016 0.00072 1.91226 A45 1.88540 0.00038 0.00065 -0.00062 0.00004 1.88544 A46 1.94913 0.00011 0.00029 0.00118 0.00146 1.95059 A47 1.87957 0.00006 -0.00075 -0.00210 -0.00286 1.87671 A48 1.91072 -0.00047 -0.00043 -0.00141 -0.00185 1.90887 A49 1.88035 0.00047 0.00118 -0.00033 0.00084 1.88120 A50 1.96632 -0.00049 -0.00030 0.00164 0.00134 1.96767 A51 1.91821 0.00035 -0.00042 0.00010 -0.00033 1.91789 A52 1.89982 -0.00016 -0.00028 -0.00104 -0.00132 1.89849 A53 1.89603 -0.00024 -0.00048 -0.00054 -0.00102 1.89501 A54 1.90180 0.00007 0.00030 0.00009 0.00038 1.90219 A55 1.90264 0.00015 0.00097 -0.00022 0.00075 1.90339 A56 1.92821 -0.00058 -0.00130 -0.00030 -0.00160 1.92661 A57 1.93851 0.00021 -0.00016 0.00095 0.00079 1.93930 A58 1.88773 0.00013 0.00006 -0.00031 -0.00025 1.88749 A59 1.90187 -0.00008 0.00017 -0.00011 0.00006 1.90193 A60 1.90399 0.00018 0.00028 -0.00005 0.00023 1.90422 A61 1.89228 -0.00041 -0.00024 -0.00162 -0.00186 1.89042 A62 1.93016 0.00018 0.00018 0.00081 0.00100 1.93116 A63 1.96239 0.00006 -0.00058 0.00140 0.00081 1.96320 A64 1.89781 0.00003 -0.00050 -0.00032 -0.00082 1.89700 A65 1.87837 0.00006 0.00007 -0.00054 -0.00047 1.87790 A66 1.90114 0.00008 0.00104 0.00017 0.00121 1.90235 A67 2.04454 0.00022 -0.00211 0.00025 -0.00185 2.04270 A68 2.37432 0.00019 0.00306 0.00051 0.00360 2.37791 A69 1.85469 -0.00034 -0.00020 -0.00063 -0.00083 1.85386 A70 2.13199 0.00021 0.00046 -0.00023 0.00022 2.13221 A71 1.87303 -0.00047 -0.00093 -0.00012 -0.00106 1.87197 A72 2.27809 0.00026 0.00047 0.00038 0.00085 2.27894 A73 1.86865 0.00001 0.00029 0.00001 0.00029 1.86894 A74 2.13416 -0.00015 -0.00104 -0.00000 -0.00104 2.13312 A75 2.28036 0.00014 0.00075 -0.00002 0.00074 2.28109 A76 1.94722 0.00015 0.00039 0.00191 0.00230 1.94951 A77 1.89284 -0.00005 0.00049 0.00023 0.00072 1.89356 A78 1.88394 -0.00000 -0.00068 -0.00081 -0.00149 1.88245 A79 1.91431 0.00060 0.00164 0.00299 0.00462 1.91892 A80 1.89298 -0.00039 -0.00062 -0.00207 -0.00269 1.89030 A81 1.93268 -0.00033 -0.00129 -0.00235 -0.00364 1.92904 A82 1.86929 0.00055 0.00149 0.00022 0.00171 1.87100 A83 1.94268 -0.00067 -0.00183 -0.00079 -0.00262 1.94006 A84 1.95934 0.00006 -0.00012 0.00137 0.00125 1.96058 A85 1.89252 -0.00002 0.00001 -0.00049 -0.00049 1.89203 A86 1.89953 -0.00034 -0.00092 -0.00112 -0.00204 1.89748 A87 1.89884 0.00041 0.00137 0.00072 0.00209 1.90093 A88 1.90395 0.00013 0.00057 -0.00007 0.00050 1.90445 A89 1.91802 0.00025 0.00081 0.00138 0.00219 1.92021 A90 1.94774 -0.00096 -0.00248 -0.00205 -0.00454 1.94321 A91 1.90123 -0.00003 0.00056 0.00032 0.00088 1.90210 A92 1.88814 0.00027 0.00002 -0.00004 -0.00002 1.88812 A93 1.90402 0.00035 0.00057 0.00048 0.00105 1.90507 A94 1.90177 -0.00040 0.00000 -0.00251 -0.00251 1.89926 A95 1.96047 -0.00019 -0.00168 0.00179 0.00011 1.96059 A96 1.92205 0.00028 0.00072 0.00160 0.00232 1.92437 A97 1.88373 0.00016 -0.00014 -0.00097 -0.00111 1.88262 A98 1.89733 -0.00001 -0.00042 -0.00039 -0.00081 1.89652 A99 1.89719 0.00015 0.00150 0.00038 0.00188 1.89907 A100 1.91552 -0.00048 -0.00006 -0.00076 -0.00083 1.91469 A101 2.17207 0.00040 0.00042 0.00043 0.00085 2.17292 A102 2.19482 0.00009 -0.00037 0.00035 -0.00001 2.19481 A103 2.11457 -0.00004 0.00001 -0.00069 -0.00068 2.11389 A104 1.88380 0.00001 -0.00021 0.00004 -0.00018 1.88362 A105 2.28478 0.00003 0.00022 0.00063 0.00085 2.28563 A106 1.86416 -0.00031 -0.00037 -0.00032 -0.00070 1.86346 A107 2.12846 0.00006 -0.00050 -0.00021 -0.00070 2.12775 A108 2.29057 0.00025 0.00086 0.00053 0.00139 2.29196 A109 1.90727 -0.00008 0.00017 -0.00069 -0.00052 1.90675 A110 1.87998 0.00039 0.00092 0.00089 0.00182 1.88180 A111 1.88257 -0.00024 -0.00003 -0.00007 -0.00010 1.88247 A112 1.92364 -0.00033 -0.00024 -0.00124 -0.00149 1.92216 A113 1.93450 0.00041 -0.00050 0.00115 0.00064 1.93515 A114 1.93441 -0.00015 -0.00027 -0.00002 -0.00029 1.93412 A115 1.88185 0.00030 0.00123 -0.00016 0.00106 1.88291 A116 1.94620 -0.00000 -0.00102 0.00122 0.00020 1.94640 A117 1.94285 -0.00049 -0.00068 -0.00064 -0.00132 1.94153 A118 1.89387 -0.00019 -0.00043 -0.00074 -0.00117 1.89270 A119 1.88618 0.00015 0.00020 0.00031 0.00051 1.88669 A120 1.91106 0.00024 0.00075 -0.00003 0.00072 1.91179 A121 1.89952 -0.00009 -0.00024 -0.00060 -0.00084 1.89868 A122 1.93222 -0.00012 -0.00038 0.00031 -0.00007 1.93216 A123 1.94224 0.00028 -0.00014 0.00169 0.00155 1.94379 A124 1.89852 0.00005 0.00011 -0.00035 -0.00024 1.89828 A125 1.88878 -0.00015 -0.00015 -0.00096 -0.00111 1.88767 A126 1.90157 0.00002 0.00080 -0.00016 0.00064 1.90221 A127 1.89882 0.00005 0.00021 0.00040 0.00061 1.89944 A128 1.94230 -0.00080 -0.00118 -0.00120 -0.00238 1.93993 A129 1.92791 -0.00009 -0.00017 0.00028 0.00011 1.92802 A130 1.88425 0.00037 0.00057 0.00045 0.00101 1.88526 A131 1.90373 0.00018 0.00037 0.00043 0.00080 1.90454 A132 1.90594 0.00032 0.00024 -0.00033 -0.00009 1.90585 A133 2.07186 -0.00072 -0.00137 -0.00040 -0.00177 2.07010 A134 2.16684 0.00042 0.00068 0.00065 0.00133 2.16818 A135 2.04241 0.00030 0.00074 -0.00028 0.00045 2.04287 A136 2.07276 0.00008 0.00028 -0.00021 0.00007 2.07283 A137 2.12904 -0.00024 -0.00074 0.00033 -0.00041 2.12863 A138 2.08137 0.00015 0.00046 -0.00012 0.00034 2.08171 A139 2.09830 -0.00021 -0.00067 0.00005 -0.00062 2.09768 A140 2.09001 0.00011 0.00039 -0.00016 0.00024 2.09024 A141 2.09487 0.00010 0.00028 0.00011 0.00039 2.09526 A142 2.09734 0.00005 0.00035 -0.00011 0.00024 2.09759 A143 2.08605 0.00005 0.00001 0.00007 0.00008 2.08613 A144 2.09978 -0.00010 -0.00036 0.00004 -0.00032 2.09946 A145 2.09444 0.00012 0.00036 -0.00001 0.00035 2.09479 A146 2.09620 -0.00008 -0.00015 0.00006 -0.00009 2.09611 A147 2.09254 -0.00004 -0.00021 -0.00005 -0.00026 2.09228 A148 2.12254 -0.00014 -0.00023 -0.00002 -0.00025 2.12230 A149 2.08991 0.00037 0.00061 0.00075 0.00136 2.09127 A150 2.07072 -0.00023 -0.00038 -0.00074 -0.00112 2.06960 A151 3.19284 0.00059 0.00113 -0.00013 0.00102 3.19386 A152 3.13323 0.00113 0.00073 0.00415 0.00487 3.13810 D1 -0.55615 0.00034 0.00513 0.00119 0.00632 -0.54984 D2 -2.32782 -0.00075 0.00986 -0.00132 0.00853 -2.31929 D3 2.59380 -0.00079 0.00441 -0.00295 0.00145 2.59525 D4 -0.02354 0.00001 -0.00591 -0.00193 -0.00784 -0.03138 D5 2.72147 0.00023 -0.00433 -0.00092 -0.00526 2.71621 D6 -0.25958 -0.00065 -0.00533 -0.00264 -0.00796 -0.26754 D7 2.55823 0.00003 -0.00033 0.00087 0.00055 2.55878 D8 -2.05325 -0.00166 -0.00091 -0.00472 -0.00564 -2.05889 D9 0.76456 -0.00097 0.00409 -0.00121 0.00287 0.76743 D10 1.10043 -0.00040 0.00011 -0.00099 -0.00088 1.09955 D11 -2.36494 0.00029 0.00511 0.00251 0.00763 -2.35731 D12 1.77857 0.00044 0.00216 0.00202 0.00418 1.78275 D13 -1.18989 -0.00008 -0.00495 0.00091 -0.00403 -1.19392 D14 -0.96688 0.00032 0.00062 0.00137 0.00200 -0.96488 D15 2.34784 -0.00020 -0.00649 0.00027 -0.00621 2.34163 D16 0.97003 -0.00026 -0.00277 0.00002 -0.00274 0.96729 D17 -0.95574 0.00046 -0.00067 -0.00063 -0.00130 -0.95704 D18 0.59385 -0.00039 0.00473 0.00178 0.00652 0.60038 D19 -0.55402 0.00004 -0.00327 0.00503 0.00176 -0.55226 D20 1.46380 0.00051 -0.00557 0.00742 0.00186 1.46566 D21 -2.68669 0.00054 -0.00421 0.00717 0.00296 -2.68373 D22 2.37594 -0.00039 -0.00581 0.00201 -0.00380 2.37214 D23 -1.88942 0.00008 -0.00811 0.00440 -0.00370 -1.89313 D24 0.24327 0.00012 -0.00675 0.00415 -0.00260 0.24067 D25 -0.45556 -0.00001 0.00214 -0.00234 -0.00021 -0.45577 D26 2.89929 -0.00028 -0.00113 -0.00481 -0.00595 2.89335 D27 2.86871 0.00037 0.00408 0.00050 0.00458 2.87329 D28 -0.05962 0.00009 0.00081 -0.00197 -0.00116 -0.06078 D29 0.20357 0.00020 0.00248 0.00161 0.00408 0.20765 D30 -2.91972 0.00031 0.00192 0.00294 0.00484 -2.91487 D31 -3.12506 -0.00015 0.00007 -0.00092 -0.00085 -3.12591 D32 0.03484 -0.00004 -0.00049 0.00040 -0.00009 0.03475 D33 -2.76845 -0.00078 -0.00554 -0.00063 -0.00618 -2.77463 D34 0.06221 -0.00009 -0.00082 0.00280 0.00197 0.06418 D35 0.52011 -0.00096 -0.00794 0.00084 -0.00711 0.51300 D36 -2.93242 -0.00027 -0.00322 0.00427 0.00104 -2.93138 D37 -0.04214 0.00009 0.00058 -0.00263 -0.00204 -0.04418 D38 3.11192 0.00006 -0.00178 0.00057 -0.00120 3.11072 D39 2.96651 -0.00004 0.00242 -0.00366 -0.00124 2.96527 D40 -0.16261 -0.00006 0.00007 -0.00046 -0.00040 -0.16301 D41 0.20882 -0.00078 -0.02499 -0.00337 -0.02836 0.18046 D42 -1.94385 -0.00087 -0.02552 -0.00675 -0.03227 -1.97611 D43 2.25944 -0.00067 -0.02570 -0.00478 -0.03048 2.22897 D44 -2.77165 -0.00085 -0.02746 -0.00191 -0.02937 -2.80101 D45 1.35887 -0.00094 -0.02798 -0.00528 -0.03327 1.32560 D46 -0.72103 -0.00074 -0.02817 -0.00331 -0.03148 -0.75250 D47 0.73507 -0.00012 0.00314 -0.00433 -0.00119 0.73388 D48 -1.31521 -0.00090 0.00610 -0.00755 -0.00144 -1.31665 D49 2.85466 -0.00042 0.00415 -0.00557 -0.00142 2.85325 D50 -2.41917 0.00016 0.00681 -0.00360 0.00321 -2.41596 D51 1.81374 -0.00062 0.00978 -0.00681 0.00296 1.81670 D52 -0.29958 -0.00014 0.00782 -0.00483 0.00299 -0.29659 D53 0.15162 -0.00005 -0.00187 0.00140 -0.00048 0.15113 D54 -3.11487 0.00036 0.00359 0.00228 0.00589 -3.10898 D55 -2.97946 -0.00028 -0.00492 0.00081 -0.00413 -2.98359 D56 0.03724 0.00013 0.00054 0.00170 0.00224 0.03948 D57 -0.00601 -0.00016 -0.00271 -0.00115 -0.00385 -0.00986 D58 3.12357 -0.00012 -0.00273 0.00019 -0.00254 3.12103 D59 3.12415 0.00010 0.00061 -0.00048 0.00013 3.12428 D60 -0.02946 0.00014 0.00059 0.00086 0.00145 -0.02801 D61 2.95012 0.00016 0.00498 -0.00252 0.00244 2.95256 D62 -0.03110 -0.00035 -0.00145 -0.00360 -0.00505 -0.03615 D63 -0.23375 0.00012 0.00877 -0.00010 0.00866 -0.22509 D64 3.06822 -0.00039 0.00233 -0.00118 0.00117 3.06939 D65 0.01349 0.00044 0.00184 0.00419 0.00603 0.01952 D66 -3.13370 0.00014 0.00212 0.00255 0.00466 -3.12904 D67 -3.08966 0.00046 -0.00163 0.00194 0.00033 -3.08933 D68 0.04634 0.00016 -0.00135 0.00029 -0.00103 0.04530 D69 -0.09712 -0.00033 -0.00132 -0.00343 -0.00475 -0.10187 D70 2.01312 0.00047 0.00130 0.00164 0.00293 2.01605 D71 -2.17528 0.00005 -0.00036 -0.00150 -0.00187 -2.17714 D72 2.99781 -0.00036 0.00287 -0.00072 0.00215 2.99995 D73 -1.17514 0.00045 0.00548 0.00434 0.00983 -1.16531 D74 0.91965 0.00003 0.00383 0.00120 0.00503 0.92468 D75 0.16142 0.00023 0.00439 0.00551 0.00991 0.17133 D76 2.18584 0.00035 0.00353 0.00794 0.01147 2.19731 D77 -1.97102 -0.00007 0.00421 0.00541 0.00962 -1.96140 D78 -3.00891 -0.00001 -0.00076 0.00554 0.00478 -3.00412 D79 -0.98449 0.00011 -0.00162 0.00797 0.00635 -0.97814 D80 1.14183 -0.00030 -0.00094 0.00544 0.00450 1.14633 D81 3.09792 -0.00015 -0.00190 0.00306 0.00115 3.09908 D82 -0.08399 0.00002 -0.00199 0.00338 0.00139 -0.08259 D83 -0.01859 0.00008 0.00260 0.00307 0.00566 -0.01292 D84 3.08269 0.00025 0.00251 0.00339 0.00591 3.08860 D85 0.02502 0.00009 0.00464 -0.00162 0.00300 0.02803 D86 -3.10833 0.00030 0.00350 0.00089 0.00438 -3.10395 D87 -3.14015 -0.00008 0.00040 -0.00158 -0.00118 -3.14133 D88 0.00969 0.00013 -0.00074 0.00094 0.00020 0.00988 D89 0.02018 -0.00024 -0.00342 -0.00582 -0.00924 0.01094 D90 -3.08045 -0.00042 -0.00335 -0.00615 -0.00951 -3.08995 D91 -3.14030 -0.00004 0.00251 -0.00322 -0.00069 -3.14099 D92 0.04226 -0.00022 0.00258 -0.00356 -0.00096 0.04130 D93 -0.01366 0.00032 0.00288 0.00624 0.00912 -0.00454 D94 3.12546 0.00021 0.00089 0.00461 0.00549 3.13095 D95 -3.13723 0.00012 -0.00281 0.00377 0.00098 -3.13625 D96 0.00188 0.00001 -0.00479 0.00213 -0.00264 -0.00076 D97 0.01410 -0.00013 -0.00579 -0.00624 -0.01203 0.00208 D98 2.10395 -0.00034 -0.00544 -0.00761 -0.01305 2.09090 D99 -2.09036 -0.00043 -0.00526 -0.00718 -0.01244 -2.10280 D100 3.13394 0.00012 0.00105 -0.00324 -0.00218 3.13176 D101 -1.05940 -0.00009 0.00139 -0.00460 -0.00321 -1.06260 D102 1.02948 -0.00019 0.00158 -0.00418 -0.00260 1.02688 D103 1.13927 -0.00029 0.00341 0.00657 0.00998 1.14925 D104 -1.93119 -0.00034 0.00250 0.00718 0.00967 -1.92151 D105 -0.94755 0.00025 0.00200 0.00713 0.00913 -0.93843 D106 2.26518 0.00019 0.00109 0.00774 0.00882 2.27399 D107 -3.02157 0.00038 0.00209 0.00817 0.01026 -3.01131 D108 0.19116 0.00033 0.00117 0.00878 0.00995 0.20111 D109 0.00431 -0.00003 -0.00007 0.00134 0.00127 0.00558 D110 3.13201 -0.00000 0.00255 -0.00223 0.00032 3.13233 D111 -3.11691 0.00009 -0.00068 0.00282 0.00214 -3.11477 D112 0.01080 0.00012 0.00194 -0.00074 0.00119 0.01199 D113 3.10922 0.00008 -0.00552 -0.00093 -0.00645 3.10277 D114 -1.07822 -0.00010 -0.00526 -0.00145 -0.00671 -1.08493 D115 1.04618 -0.00009 -0.00539 -0.00015 -0.00554 1.04064 D116 -1.04329 0.00025 -0.00483 0.00195 -0.00288 -1.04617 D117 1.05245 0.00007 -0.00457 0.00143 -0.00314 1.04932 D118 -3.10634 0.00007 -0.00470 0.00274 -0.00196 -3.10830 D119 1.05501 -0.00022 -0.00568 -0.00044 -0.00611 1.04889 D120 -3.13243 -0.00041 -0.00542 -0.00095 -0.00638 -3.13881 D121 -1.00804 -0.00040 -0.00555 0.00035 -0.00520 -1.01323 D122 -3.03894 -0.00010 -0.00793 0.00335 -0.00459 -3.04352 D123 -0.96684 -0.00020 -0.00804 0.00266 -0.00538 -0.97222 D124 1.14847 -0.00023 -0.00867 0.00303 -0.00564 1.14283 D125 1.10521 0.00007 -0.00811 -0.00094 -0.00905 1.09616 D126 -3.10588 -0.00002 -0.00821 -0.00163 -0.00985 -3.11573 D127 -0.99057 -0.00005 -0.00884 -0.00126 -0.01010 -1.00067 D128 -0.97473 0.00023 -0.00706 0.00185 -0.00521 -0.97994 D129 1.09736 0.00014 -0.00717 0.00116 -0.00600 1.09136 D130 -3.07051 0.00011 -0.00780 0.00154 -0.00626 -3.07677 D131 -2.98847 0.00015 -0.00113 -0.00439 -0.00552 -2.99399 D132 -0.90926 0.00003 -0.00178 -0.00530 -0.00708 -0.91634 D133 1.22014 0.00031 -0.00071 -0.00350 -0.00422 1.21592 D134 -0.90808 -0.00001 -0.00158 -0.00273 -0.00431 -0.91239 D135 1.17113 -0.00012 -0.00223 -0.00363 -0.00586 1.16527 D136 -2.98266 0.00015 -0.00116 -0.00184 -0.00300 -2.98566 D137 1.21430 -0.00011 -0.00195 -0.00341 -0.00536 1.20894 D138 -2.98968 -0.00022 -0.00260 -0.00432 -0.00691 -2.99659 D139 -0.86028 0.00005 -0.00153 -0.00252 -0.00405 -0.86433 D140 0.00954 -0.00035 -0.00145 -0.00303 -0.00448 0.00506 D141 -3.12582 -0.00001 -0.00177 -0.00120 -0.00295 -3.12876 D142 3.13775 -0.00031 -0.00147 -0.00155 -0.00302 3.13473 D143 0.00240 0.00003 -0.00179 0.00029 -0.00149 0.00091 D144 -3.04744 0.00020 0.00077 0.00033 0.00111 -3.04633 D145 -0.98155 0.00014 0.00066 -0.00057 0.00009 -0.98146 D146 1.15179 0.00023 0.00101 0.00077 0.00178 1.15358 D147 1.13808 -0.00023 -0.00120 -0.00318 -0.00439 1.13369 D148 -3.07922 -0.00029 -0.00132 -0.00409 -0.00541 -3.08463 D149 -0.94588 -0.00020 -0.00096 -0.00274 -0.00371 -0.94959 D150 -0.97466 0.00005 -0.00023 -0.00083 -0.00106 -0.97572 D151 1.09123 -0.00002 -0.00034 -0.00174 -0.00208 1.08915 D152 -3.05862 0.00007 0.00001 -0.00040 -0.00038 -3.05900 D153 3.13257 -0.00041 -0.00620 -0.00417 -0.01037 3.12220 D154 -1.06734 -0.00022 -0.00468 -0.00299 -0.00767 -1.07500 D155 1.04724 -0.00024 -0.00506 -0.00280 -0.00786 1.03938 D156 -1.02015 0.00011 -0.00438 0.00017 -0.00421 -1.02436 D157 1.06313 0.00030 -0.00286 0.00135 -0.00150 1.06162 D158 -3.10548 0.00028 -0.00324 0.00154 -0.00170 -3.10718 D159 1.06846 -0.00019 -0.00493 -0.00196 -0.00688 1.06157 D160 -3.13145 0.00000 -0.00340 -0.00078 -0.00418 -3.13563 D161 -1.01687 -0.00002 -0.00378 -0.00059 -0.00437 -1.02124 D162 3.09407 0.00011 -0.00623 0.00586 -0.00037 3.09370 D163 -1.10277 -0.00008 -0.00745 0.00410 -0.00335 -1.10612 D164 1.01446 0.00019 -0.00615 0.00692 0.00077 1.01522 D165 0.98176 0.00015 -0.00594 0.00523 -0.00071 0.98104 D166 3.06810 -0.00003 -0.00716 0.00347 -0.00369 3.06441 D167 -1.09785 0.00023 -0.00586 0.00629 0.00042 -1.09743 D168 -1.11960 -0.00014 -0.00678 0.00430 -0.00248 -1.12208 D169 0.96674 -0.00032 -0.00799 0.00254 -0.00546 0.96128 D170 3.08397 -0.00006 -0.00670 0.00536 -0.00134 3.08263 D171 0.00247 -0.00027 -0.00131 -0.00440 -0.00570 -0.00323 D172 -3.13633 -0.00015 0.00095 -0.00255 -0.00160 -3.13793 D173 -3.12979 -0.00003 -0.00259 -0.00154 -0.00413 -3.13392 D174 0.01459 0.00009 -0.00033 0.00031 -0.00003 0.01457 D175 -3.11552 0.00007 -0.00009 -0.00525 -0.00534 -3.12086 D176 -1.03819 0.00003 -0.00045 -0.00554 -0.00600 -1.04418 D177 1.10168 -0.00001 -0.00070 -0.00516 -0.00587 1.09581 D178 1.10493 -0.00016 -0.00119 -0.00518 -0.00636 1.09857 D179 -3.10092 -0.00020 -0.00154 -0.00547 -0.00701 -3.10793 D180 -0.96105 -0.00025 -0.00179 -0.00509 -0.00688 -0.96794 D181 -1.04309 -0.00002 -0.00033 -0.00507 -0.00540 -1.04849 D182 1.03424 -0.00006 -0.00069 -0.00537 -0.00605 1.02819 D183 -3.10907 -0.00011 -0.00094 -0.00499 -0.00592 -3.11500 D184 3.14110 -0.00001 0.00244 0.00123 0.00367 -3.13842 D185 -1.05629 -0.00007 0.00220 0.00061 0.00280 -1.05349 D186 1.06120 0.00006 0.00286 0.00177 0.00463 1.06583 D187 -1.06265 -0.00005 0.00306 0.00021 0.00327 -1.05938 D188 1.02314 -0.00012 0.00282 -0.00041 0.00241 1.02555 D189 3.14064 0.00002 0.00348 0.00075 0.00424 -3.13831 D190 1.08542 0.00013 0.00207 0.00079 0.00286 1.08828 D191 -3.11197 0.00007 0.00183 0.00017 0.00200 -3.10997 D192 -0.99447 0.00020 0.00249 0.00133 0.00382 -0.99065 D193 3.09135 -0.00004 0.00373 -0.00164 0.00208 3.09343 D194 -1.11794 -0.00003 0.00385 -0.00156 0.00228 -1.11566 D195 1.00219 -0.00023 0.00324 -0.00259 0.00065 1.00284 D196 1.00405 -0.00003 0.00383 -0.00143 0.00240 1.00645 D197 3.07794 -0.00003 0.00395 -0.00135 0.00260 3.08055 D198 -1.08511 -0.00023 0.00334 -0.00238 0.00097 -1.08414 D199 -1.13774 0.00021 0.00468 -0.00062 0.00406 -1.13369 D200 0.93615 0.00021 0.00480 -0.00054 0.00426 0.94041 D201 3.05629 0.00001 0.00419 -0.00157 0.00262 3.05891 D202 0.04458 0.00001 0.00049 0.00036 0.00085 0.04543 D203 -3.09078 0.00000 0.00030 0.00050 0.00080 -3.08998 D204 3.12010 0.00007 0.00135 -0.00017 0.00118 3.12128 D205 -0.01526 0.00006 0.00116 -0.00003 0.00113 -0.01413 D206 3.08579 -0.00004 -0.00022 -0.00057 -0.00079 3.08501 D207 -0.05063 0.00001 -0.00019 0.00059 0.00041 -0.05023 D208 0.01424 -0.00006 -0.00104 0.00003 -0.00100 0.01323 D209 -3.12219 -0.00000 -0.00101 0.00120 0.00019 -3.12201 D210 -3.13828 -0.00003 -0.00052 -0.00026 -0.00079 -3.13907 D211 0.00588 -0.00003 -0.00044 -0.00015 -0.00059 0.00529 D212 0.00957 -0.00004 -0.00071 -0.00012 -0.00083 0.00873 D213 -3.12945 -0.00004 -0.00063 -0.00001 -0.00064 -3.13009 D214 -3.14119 0.00001 -0.00025 0.00033 0.00008 -3.14111 D215 0.00507 -0.00001 -0.00045 0.00033 -0.00012 0.00495 D216 0.00297 0.00001 -0.00016 0.00044 0.00027 0.00324 D217 -3.13396 -0.00001 -0.00036 0.00044 0.00008 -3.13388 D218 3.13348 -0.00000 0.00050 -0.00069 -0.00020 3.13328 D219 -0.00603 0.00002 0.00056 -0.00032 0.00024 -0.00579 D220 -0.00344 -0.00002 0.00030 -0.00069 -0.00039 -0.00383 D221 3.14024 -0.00000 0.00036 -0.00032 0.00004 3.14028 D222 -0.00394 0.00002 0.00021 0.00014 0.00035 -0.00359 D223 3.13254 -0.00003 0.00019 -0.00100 -0.00082 3.13173 D224 3.13974 0.00004 0.00027 0.00051 0.00078 3.14052 D225 -0.00696 -0.00001 0.00025 -0.00064 -0.00039 -0.00735 Item Value Threshold Converged? Maximum Force 0.001657 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.133241 0.001800 NO RMS Displacement 0.021697 0.001200 NO Predicted change in Energy=-1.707741D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS4 Framework group C1[X(C27H39BN6NiS4)] Deg. of freedom 228 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 -1.021112 -0.664115 0.042297 2 16 0 -1.991525 0.481434 -1.618229 3 16 0 -3.959830 0.587015 -1.038626 4 16 0 -3.718241 1.436240 0.800322 5 16 0 -2.389504 0.093518 1.659086 6 7 0 1.445980 -0.339649 1.192290 7 7 0 0.394416 -1.619714 2.614801 8 7 0 1.424452 -0.795219 -1.285016 9 7 0 0.101030 -2.193605 -2.309818 10 7 0 1.203277 1.589614 -0.487873 11 7 0 0.089903 3.465932 -0.294614 12 5 0 1.916843 0.207477 -0.192855 13 6 0 0.292402 -1.058968 1.372061 14 6 0 2.219289 -0.391171 2.346731 15 1 0 3.171116 0.124239 2.426973 16 6 0 1.567353 -1.182025 3.235394 17 1 0 1.834485 -1.481805 4.242225 18 6 0 -0.449362 -2.691875 3.237230 19 6 0 -1.369476 -3.326030 2.189586 20 1 0 -1.936961 -4.130450 2.683121 21 1 0 -2.078401 -2.607610 1.756670 22 1 0 -0.766224 -3.768040 1.378690 23 6 0 -1.245058 -2.103064 4.412576 24 1 0 -1.783083 -2.916031 4.925910 25 1 0 -0.563483 -1.629774 5.139236 26 1 0 -1.973172 -1.357194 4.063661 27 6 0 0.493010 -3.798802 3.759860 28 1 0 -0.121744 -4.654353 4.078556 29 1 0 1.178278 -4.133245 2.964390 30 1 0 1.084486 -3.472426 4.628285 31 6 0 0.177738 -1.347476 -1.244088 32 6 0 2.107454 -1.256109 -2.402519 33 1 0 3.115759 -0.930300 -2.638739 34 6 0 1.288653 -2.131351 -3.042790 35 1 0 1.443892 -2.715915 -3.942677 36 6 0 -1.007348 -3.122043 -2.700978 37 6 0 -2.116321 -3.158889 -1.642364 38 1 0 -2.838046 -3.930998 -1.953338 39 1 0 -1.714826 -3.435722 -0.656153 40 1 0 -2.642726 -2.198783 -1.555766 41 6 0 -1.583287 -2.653961 -4.048109 42 1 0 -2.386790 -3.341974 -4.355541 43 1 0 -1.999363 -1.639138 -3.948089 44 1 0 -0.811935 -2.652521 -4.835203 45 6 0 -0.413552 -4.539484 -2.829986 46 1 0 -1.224846 -5.243932 -3.069023 47 1 0 0.338663 -4.606527 -3.630599 48 1 0 0.051479 -4.846593 -1.878720 49 6 0 0.467976 2.340324 0.335065 50 1 0 0.190180 2.054455 1.345267 51 6 0 1.287172 2.250739 -1.697569 52 1 0 1.841273 1.827733 -2.531728 53 6 0 0.597318 3.423395 -1.584220 54 1 0 0.418147 4.220504 -2.297311 55 6 0 -0.741117 4.588045 0.248084 56 6 0 -1.127070 4.275556 1.697479 57 1 0 -1.752844 5.101354 2.065827 58 1 0 -1.705861 3.340928 1.769033 59 1 0 -0.235749 4.207414 2.342247 60 6 0 0.104803 5.870441 0.190513 61 1 0 -0.490446 6.705904 0.589305 62 1 0 1.016634 5.763059 0.798789 63 1 0 0.391147 6.116247 -0.844191 64 6 0 -1.993038 4.718674 -0.636657 65 1 0 -2.640152 5.506995 -0.222437 66 1 0 -1.724225 5.004420 -1.666020 67 1 0 -2.550221 3.768806 -0.658248 68 6 0 3.531082 0.378620 -0.219758 69 6 0 4.335797 -0.779930 -0.135998 70 1 0 3.845998 -1.761907 -0.099030 71 6 0 5.730893 -0.710041 -0.091792 72 1 0 6.325744 -1.625779 -0.029382 73 6 0 6.366919 0.539949 -0.124381 74 1 0 7.458015 0.602617 -0.090606 75 6 0 5.595620 1.703816 -0.194858 76 1 0 6.082776 2.682916 -0.212831 77 6 0 4.195070 1.618594 -0.239627 78 1 0 3.614620 2.546864 -0.285142 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0861780 0.0813875 0.0669678 Standard basis: def2TZVPP (5D, 7F) There are 2081 symmetry adapted cartesian basis functions of A symmetry. There are 1832 symmetry adapted basis functions of A symmetry. 1832 basis functions, 2803 primitive gaussians, 2081 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6837.0757758805 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 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= 78. 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= 232903 NPrTT= 650294 LenC2= 180287 LenP2D= 345804. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 110 by ecpmxn. NBasis= 1832 RedAO= T EigKep= 6.35D-06 NBF= 1832 NBsUse= 1832 1.00D-06 EigRej= -1.00D+00 NBFU= 1832 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999965 0.000246 0.000692 0.008276 Ang= 0.95 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= 71150700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 4720. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3653 3147. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 4720. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1356 1337. EnCoef did 6 forward-backward iterations Error on total polarization charges = 0.02423 SCF Done: E(RMN15L) = -4506.15098152 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 232903 NPrTT= 650294 LenC2= 180287 LenP2D= 345804. 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 -0.000601209 0.000148430 -0.000228047 2 16 -0.000011651 0.000042372 0.000193156 3 16 0.000275115 0.000150184 -0.000044402 4 16 -0.000297296 -0.000117556 0.000000086 5 16 0.000239031 0.000016025 0.000241517 6 7 0.000181471 -0.000573060 -0.000252482 7 7 -0.000033423 0.000228699 -0.000181244 8 7 -0.000469746 0.000014338 0.000116797 9 7 0.000348217 -0.000165842 0.000032742 10 7 -0.000004351 0.000448483 0.000607433 11 7 0.000213467 -0.000001736 -0.000016966 12 5 -0.000085998 -0.000147707 -0.000081257 13 6 0.000302608 0.000095918 0.000081936 14 6 0.000326680 0.000156817 -0.000219428 15 1 0.000056539 0.000061280 -0.000001388 16 6 -0.000439175 -0.000092734 0.000346290 17 1 -0.000041710 -0.000020000 0.000082766 18 6 0.000041954 0.000065426 -0.000196134 19 6 0.000055291 0.000058990 -0.000040710 20 1 -0.000000829 -0.000094760 0.000074235 21 1 -0.000011326 0.000014221 0.000088106 22 1 -0.000036771 0.000037895 0.000062616 23 6 0.000180941 -0.000028026 0.000009730 24 1 -0.000033293 -0.000018045 0.000018867 25 1 0.000099313 -0.000022764 0.000011988 26 1 -0.000031414 -0.000073351 -0.000106754 27 6 0.000003627 -0.000053659 -0.000180901 28 1 -0.000020704 -0.000050302 0.000050822 29 1 0.000012077 -0.000048563 0.000047899 30 1 -0.000028018 -0.000006408 -0.000071036 31 6 -0.000002280 0.000335779 0.000060768 32 6 0.000310348 0.000394110 -0.000374214 33 1 0.000064248 0.000004484 0.000003736 34 6 -0.000229986 -0.000450257 0.000160777 35 1 0.000020210 -0.000032518 -0.000009333 36 6 0.000016729 0.000157476 -0.000211539 37 6 0.000243172 0.000087513 0.000089548 38 1 -0.000138608 -0.000073363 0.000036729 39 1 0.000107080 0.000140592 0.000067760 40 1 -0.000143858 -0.000109102 -0.000201809 41 6 -0.000216015 -0.000049278 0.000035206 42 1 0.000043286 -0.000046324 0.000033400 43 1 0.000050488 -0.000046096 0.000116876 44 1 0.000159102 0.000179030 0.000064356 45 6 -0.000161885 0.000173222 -0.000306647 46 1 -0.000047172 -0.000081953 0.000028643 47 1 -0.000099285 -0.000054580 -0.000063730 48 1 -0.000045850 -0.000046719 0.000090292 49 6 -0.000245058 -0.000418371 0.000114568 50 1 -0.000042619 0.000258142 -0.000090888 51 6 0.000473180 -0.000002454 -0.000016267 52 1 0.000040749 0.000068111 -0.000045148 53 6 -0.000266483 -0.000274753 -0.000202338 54 1 -0.000004313 0.000043463 -0.000092420 55 6 -0.000052616 -0.000280283 0.000120975 56 6 0.000081050 -0.000128325 -0.000158251 57 1 -0.000091779 0.000017530 0.000055477 58 1 -0.000024000 -0.000026756 -0.000183743 59 1 0.000125718 0.000054466 -0.000024660 60 6 -0.000051511 -0.000116855 0.000105267 61 1 -0.000038021 -0.000013613 -0.000042708 62 1 -0.000019701 0.000007702 0.000046025 63 1 -0.000080710 -0.000011434 -0.000022102 64 6 0.000006755 0.000309706 0.000114466 65 1 -0.000067148 0.000052156 -0.000013389 66 1 0.000146990 0.000169301 0.000037240 67 1 0.000099403 0.000052304 0.000082492 68 6 -0.000060970 -0.000402773 0.000300529 69 6 -0.000115449 -0.000216380 0.000478611 70 1 0.000025276 -0.000043451 0.000087002 71 6 0.000175213 0.000117575 0.000189420 72 1 -0.000020728 -0.000029046 0.000060794 73 6 0.000306568 0.000341808 0.000032851 74 1 0.000033392 0.000036200 -0.000057019 75 6 -0.000137157 0.000133637 -0.000423368 76 1 -0.000030178 0.000004613 -0.000057603 77 6 -0.000274969 -0.000160436 -0.000358887 78 1 -0.000010028 -0.000048365 -0.000103979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607433 RMS 0.000173915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641828 RMS 0.000140118 Search for a local minimum. Step number 14 out of a maximum of 468 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 9 10 11 12 13 14 DE= -1.63D-04 DEPred=-1.71D-04 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 8.4853D-01 3.1730D-01 Trust test= 9.52D-01 RLast= 1.06D-01 DXMaxT set to 5.05D-01 ITU= 1 1 -1 1 -1 1 0 0 1 -1 0 0 1 0 Eigenvalues --- 0.00246 0.00306 0.00325 0.00340 0.00362 Eigenvalues --- 0.00401 0.00427 0.00453 0.00462 0.00531 Eigenvalues --- 0.00594 0.00731 0.00943 0.01134 0.01213 Eigenvalues --- 0.01265 0.01378 0.01409 0.01553 0.01573 Eigenvalues --- 0.01790 0.01961 0.02061 0.02074 0.02138 Eigenvalues --- 0.02215 0.02245 0.02247 0.02275 0.02278 Eigenvalues --- 0.02284 0.02312 0.02467 0.02479 0.02513 Eigenvalues --- 0.02524 0.02537 0.02552 0.02594 0.02618 Eigenvalues --- 0.02682 0.03051 0.03242 0.03536 0.03887 Eigenvalues --- 0.04328 0.04485 0.04731 0.04786 0.04862 Eigenvalues --- 0.05229 0.05308 0.05390 0.05401 0.05486 Eigenvalues --- 0.05503 0.05522 0.05530 0.05577 0.05582 Eigenvalues --- 0.05609 0.05619 0.05727 0.05771 0.05771 Eigenvalues --- 0.05811 0.05844 0.05859 0.05860 0.05911 Eigenvalues --- 0.05953 0.05993 0.06038 0.06176 0.06517 Eigenvalues --- 0.06773 0.07912 0.09777 0.10365 0.12171 Eigenvalues --- 0.12955 0.13278 0.13730 0.14232 0.15023 Eigenvalues --- 0.15062 0.15366 0.15466 0.15533 0.15746 Eigenvalues --- 0.15764 0.15857 0.15977 0.15983 0.15995 Eigenvalues --- 0.15998 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 --- 0.16005 0.16008 0.16033 0.16082 0.16135 Eigenvalues --- 0.16459 0.16597 0.16878 0.17283 0.18171 Eigenvalues --- 0.20021 0.21243 0.21761 0.21969 0.22003 Eigenvalues --- 0.22758 0.22851 0.22964 0.23127 0.23377 Eigenvalues --- 0.23492 0.23681 0.24262 0.24419 0.24715 Eigenvalues --- 0.25231 0.25768 0.26314 0.26434 0.27830 Eigenvalues --- 0.28693 0.29152 0.29253 0.29334 0.29673 Eigenvalues --- 0.29751 0.29888 0.30011 0.30105 0.30566 Eigenvalues --- 0.30709 0.31148 0.31374 0.32784 0.32945 Eigenvalues --- 0.33731 0.36644 0.40403 0.40675 0.41975 Eigenvalues --- 0.42148 0.44164 0.44332 0.44778 0.46152 Eigenvalues --- 0.46658 0.46940 0.47940 0.48343 0.48825 Eigenvalues --- 0.49083 0.50164 0.50365 0.51053 0.51183 Eigenvalues --- 0.51265 0.51274 0.51295 0.51304 0.51325 Eigenvalues --- 0.51332 0.51341 0.51346 0.51350 0.51379 Eigenvalues --- 0.51386 0.51391 0.51399 0.51403 0.51423 Eigenvalues --- 0.51444 0.51465 0.51474 0.51501 0.51519 Eigenvalues --- 0.51529 0.51574 0.51633 0.51968 0.52318 Eigenvalues --- 0.53064 0.53483 0.56065 0.56641 0.57218 Eigenvalues --- 0.57556 0.57611 0.57630 0.57644 0.57665 Eigenvalues --- 0.57675 0.57701 0.57720 0.57734 0.57790 Eigenvalues --- 0.57867 0.58099 0.70908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 RFO step: Lambda=-1.15909342D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.36941 0.57096 0.24886 -0.52782 0.05281 RFO-DIIS coefs: 0.28578 Iteration 1 RMS(Cart)= 0.00988790 RMS(Int)= 0.00002675 Iteration 2 RMS(Cart)= 0.00004655 RMS(Int)= 0.00001413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23034 -0.00023 0.00053 -0.00083 -0.00030 4.23004 R2 4.25105 -0.00009 0.00043 -0.00124 -0.00080 4.25025 R3 3.61007 -0.00037 -0.00156 0.00119 -0.00039 3.60968 R4 3.56503 -0.00005 -0.00435 0.00409 -0.00026 3.56477 R5 3.88260 -0.00016 0.00086 -0.00135 -0.00050 3.88210 R6 3.85489 0.00008 -0.00043 0.00059 0.00017 3.85506 R7 3.92132 0.00013 0.00203 -0.00081 0.00122 3.92254 R8 2.95166 -0.00027 -0.00053 0.00022 -0.00030 2.95136 R9 2.59139 -0.00029 -0.00066 0.00049 -0.00017 2.59122 R10 2.62760 0.00030 0.00147 -0.00128 0.00019 2.62779 R11 2.58364 -0.00041 -0.00225 0.00195 -0.00030 2.58334 R12 2.64054 -0.00017 0.00008 -0.00035 -0.00026 2.64028 R13 2.83390 -0.00022 -0.00390 0.00377 -0.00013 2.83377 R14 2.95225 -0.00028 -0.00115 0.00054 -0.00060 2.95165 R15 2.57791 -0.00022 -0.00050 0.00006 -0.00045 2.57746 R16 2.62374 0.00037 0.00178 -0.00152 0.00028 2.62402 R17 2.57558 -0.00013 -0.00317 0.00301 -0.00018 2.57540 R18 2.63992 -0.00016 -0.00017 -0.00005 -0.00023 2.63970 R19 2.83050 -0.00030 -0.00430 0.00379 -0.00051 2.82999 R20 2.99181 -0.00047 -0.00120 0.00025 -0.00095 2.99086 R21 2.52224 0.00008 -0.00078 0.00080 0.00003 2.52228 R22 2.60994 0.00036 0.00133 -0.00099 0.00036 2.61029 R23 2.53986 -0.00002 -0.00107 0.00092 -0.00015 2.53971 R24 2.62009 0.00001 0.00096 -0.00091 0.00004 2.62013 R25 2.83097 -0.00009 -0.00133 0.00109 -0.00024 2.83073 R26 3.06799 -0.00030 0.00107 -0.00120 -0.00014 3.06785 R27 2.05108 0.00007 -0.00075 0.00069 -0.00006 2.05102 R28 2.56348 0.00054 0.00057 -0.00016 0.00042 2.56390 R29 2.04836 0.00005 -0.00055 0.00046 -0.00009 2.04827 R30 2.89463 0.00003 0.00072 -0.00066 0.00006 2.89469 R31 2.90383 -0.00024 -0.00120 0.00076 -0.00044 2.90339 R32 2.91930 -0.00022 -0.00112 0.00051 -0.00061 2.91869 R33 2.08102 0.00009 0.00031 -0.00025 0.00006 2.08109 R34 2.07536 -0.00006 0.00029 -0.00033 -0.00004 2.07532 R35 2.08456 -0.00004 0.00038 -0.00031 0.00007 2.08463 R36 2.08204 0.00003 0.00030 -0.00024 0.00006 2.08210 R37 2.08435 -0.00004 0.00016 -0.00020 -0.00003 2.08431 R38 2.07716 0.00013 0.00038 -0.00028 0.00010 2.07726 R39 2.07995 0.00007 0.00031 -0.00032 -0.00001 2.07994 R40 2.08232 0.00001 0.00017 -0.00014 0.00003 2.08235 R41 2.07915 0.00000 0.00052 -0.00047 0.00005 2.07920 R42 2.05158 0.00004 -0.00074 0.00068 -0.00006 2.05152 R43 2.56782 0.00047 0.00062 -0.00031 0.00032 2.56815 R44 2.04895 0.00003 -0.00046 0.00038 -0.00009 2.04886 R45 2.89803 -0.00007 0.00004 -0.00009 -0.00006 2.89797 R46 2.90647 -0.00016 -0.00160 0.00115 -0.00044 2.90603 R47 2.91433 -0.00042 -0.00049 -0.00057 -0.00106 2.91327 R48 2.08191 0.00008 0.00033 -0.00027 0.00006 2.08198 R49 2.07908 0.00012 0.00044 -0.00027 0.00018 2.07926 R50 2.07561 0.00026 0.00035 -0.00014 0.00021 2.07582 R51 2.08170 0.00005 0.00022 -0.00016 0.00005 2.08175 R52 2.08127 -0.00012 0.00056 -0.00057 -0.00001 2.08125 R53 2.08256 0.00013 0.00015 -0.00003 0.00012 2.08269 R54 2.08006 0.00009 0.00040 -0.00040 0.00000 2.08006 R55 2.07982 -0.00007 0.00053 -0.00059 -0.00006 2.07975 R56 2.08340 0.00002 0.00012 -0.00002 0.00010 2.08350 R57 2.05225 0.00006 -0.00033 0.00027 -0.00006 2.05218 R58 2.05432 0.00003 -0.00068 0.00059 -0.00009 2.05422 R59 2.57992 0.00029 0.00023 -0.00004 0.00019 2.58012 R60 2.04927 0.00006 -0.00077 0.00068 -0.00009 2.04918 R61 2.89526 -0.00028 -0.00195 0.00126 -0.00069 2.89458 R62 2.90516 -0.00015 -0.00044 0.00013 -0.00031 2.90485 R63 2.90744 -0.00064 -0.00110 0.00008 -0.00102 2.90641 R64 2.07802 0.00005 0.00038 -0.00035 0.00003 2.07805 R65 2.08183 -0.00014 0.00018 -0.00044 -0.00026 2.08157 R66 2.08284 0.00007 0.00010 0.00003 0.00013 2.08297 R67 2.07986 0.00005 0.00032 -0.00029 0.00004 2.07990 R68 2.08125 0.00001 0.00014 -0.00011 0.00003 2.08128 R69 2.08130 -0.00004 0.00001 -0.00004 -0.00003 2.08127 R70 2.08023 0.00006 0.00026 -0.00019 0.00007 2.08030 R71 2.08170 0.00001 0.00008 -0.00010 -0.00001 2.08169 R72 2.08142 0.00004 0.00037 -0.00024 0.00013 2.08155 R73 2.67035 0.00033 0.00091 -0.00065 0.00026 2.67062 R74 2.65828 0.00047 0.00099 -0.00048 0.00051 2.65879 R75 2.07487 0.00010 -0.00021 0.00021 -0.00000 2.07487 R76 2.64098 0.00040 0.00036 -0.00006 0.00030 2.64128 R77 2.06691 0.00002 -0.00057 0.00052 -0.00005 2.06686 R78 2.65106 0.00052 0.00068 -0.00040 0.00028 2.65133 R79 2.06626 0.00006 -0.00043 0.00039 -0.00004 2.06622 R80 2.64187 0.00055 0.00046 -0.00001 0.00045 2.64232 R81 2.06688 0.00005 -0.00042 0.00039 -0.00004 2.06685 R82 2.65290 0.00031 0.00061 -0.00040 0.00021 2.65311 R83 2.07068 0.00009 -0.00051 0.00045 -0.00005 2.07063 A1 1.66804 0.00009 0.00218 -0.00146 0.00074 1.66877 A2 2.73927 -0.00003 -0.00153 0.00018 -0.00137 2.73790 A3 1.52582 0.00012 -0.00152 0.00143 -0.00005 1.52577 A4 1.55837 0.00004 0.00012 0.00185 0.00198 1.56035 A5 1.53362 -0.00015 0.00007 -0.00076 -0.00068 1.53294 A6 1.80527 -0.00009 -0.00341 0.00252 -0.00086 1.80440 A7 1.73376 0.00029 0.00045 0.00086 0.00132 1.73509 A8 1.75131 -0.00021 0.00021 0.00001 0.00025 1.75156 A9 1.88599 0.00010 -0.00226 0.00242 0.00021 1.88620 A10 2.15747 0.00002 -0.00179 0.00206 0.00028 2.15775 A11 2.19149 0.00011 0.00221 -0.00254 -0.00031 2.19118 A12 1.91726 -0.00014 -0.00026 0.00008 -0.00019 1.91707 A13 1.91544 0.00014 0.00179 -0.00154 0.00023 1.91567 A14 2.25044 -0.00033 -0.00417 0.00371 -0.00047 2.24997 A15 2.10821 0.00019 0.00169 -0.00155 0.00013 2.10834 A16 2.12574 -0.00019 -0.00255 0.00213 -0.00044 2.12530 A17 2.24041 0.00016 0.00323 -0.00297 0.00026 2.24068 A18 1.91701 0.00003 -0.00069 0.00086 0.00015 1.91716 A19 1.91214 0.00014 0.00221 -0.00199 0.00022 1.91236 A20 2.25320 -0.00054 -0.00487 0.00420 -0.00060 2.25260 A21 2.11728 0.00040 0.00252 -0.00227 0.00031 2.11759 A22 2.24520 0.00030 -0.00240 0.00280 0.00036 2.24556 A23 2.15764 -0.00031 0.00151 -0.00198 -0.00051 2.15712 A24 1.87996 0.00001 0.00119 -0.00091 0.00027 1.88023 A25 1.88296 0.00023 0.00144 -0.00091 0.00057 1.88353 A26 2.23144 -0.00020 -0.00432 0.00359 -0.00068 2.23076 A27 2.16873 -0.00003 0.00273 -0.00271 0.00008 2.16881 A28 1.87562 0.00006 0.00063 -0.00065 -0.00001 1.87561 A29 1.91259 0.00014 -0.00635 0.00655 0.00019 1.91278 A30 1.92982 -0.00015 0.00078 -0.00068 0.00009 1.92991 A31 1.86292 -0.00029 -0.00282 0.00190 -0.00094 1.86199 A32 1.94922 0.00015 0.00286 -0.00287 -0.00001 1.94921 A33 1.93160 0.00009 0.00449 -0.00388 0.00062 1.93222 A34 1.95922 0.00011 0.00057 -0.00039 0.00018 1.95941 A35 2.44774 -0.00040 -0.00067 0.00022 -0.00040 2.44734 A36 1.84578 0.00027 0.00003 0.00011 0.00015 1.84593 A37 2.13117 0.00008 -0.00189 0.00170 -0.00020 2.13097 A38 1.87362 -0.00012 0.00002 0.00005 0.00006 1.87369 A39 2.27820 0.00004 0.00182 -0.00168 0.00013 2.27833 A40 1.87034 -0.00016 -0.00130 0.00101 -0.00028 1.87005 A41 2.13268 -0.00001 -0.00238 0.00208 -0.00030 2.13238 A42 2.28008 0.00017 0.00371 -0.00316 0.00055 2.28063 A43 1.92847 0.00014 -0.00170 0.00262 0.00093 1.92940 A44 1.91226 -0.00013 -0.00008 -0.00007 -0.00014 1.91212 A45 1.88544 0.00000 -0.00183 0.00168 -0.00015 1.88528 A46 1.95059 -0.00000 0.00033 -0.00034 -0.00000 1.95058 A47 1.87671 -0.00012 0.00263 -0.00307 -0.00045 1.87626 A48 1.90887 0.00011 0.00062 -0.00083 -0.00021 1.90867 A49 1.88120 0.00011 0.00096 -0.00080 0.00016 1.88136 A50 1.96767 0.00004 -0.00018 0.00029 0.00011 1.96777 A51 1.91789 -0.00005 0.00078 -0.00047 0.00031 1.91820 A52 1.89849 -0.00008 -0.00030 -0.00017 -0.00046 1.89803 A53 1.89501 -0.00005 -0.00097 0.00064 -0.00034 1.89467 A54 1.90219 0.00003 -0.00033 0.00052 0.00019 1.90237 A55 1.90339 0.00006 0.00031 -0.00026 0.00005 1.90344 A56 1.92661 -0.00014 -0.00007 -0.00036 -0.00044 1.92617 A57 1.93930 -0.00003 0.00006 0.00015 0.00021 1.93952 A58 1.88749 0.00004 -0.00067 0.00064 -0.00003 1.88746 A59 1.90193 0.00000 -0.00001 0.00006 0.00005 1.90199 A60 1.90422 0.00007 0.00035 -0.00020 0.00015 1.90437 A61 1.89042 -0.00003 -0.00026 -0.00026 -0.00052 1.88990 A62 1.93116 0.00004 0.00085 -0.00048 0.00038 1.93154 A63 1.96320 -0.00010 -0.00046 0.00049 0.00003 1.96324 A64 1.89700 -0.00002 -0.00059 0.00045 -0.00014 1.89686 A65 1.87790 0.00006 -0.00011 0.00009 -0.00002 1.87788 A66 1.90235 0.00005 0.00051 -0.00027 0.00025 1.90260 A67 2.04270 0.00026 0.00141 -0.00026 0.00119 2.04389 A68 2.37791 -0.00035 -0.00127 -0.00003 -0.00124 2.37667 A69 1.85386 0.00009 -0.00009 -0.00000 -0.00008 1.85378 A70 2.13221 0.00016 -0.00165 0.00167 0.00002 2.13223 A71 1.87197 -0.00022 0.00011 -0.00036 -0.00025 1.87172 A72 2.27894 0.00007 0.00151 -0.00128 0.00023 2.27918 A73 1.86894 -0.00004 -0.00177 0.00165 -0.00013 1.86881 A74 2.13312 0.00001 -0.00220 0.00203 -0.00016 2.13296 A75 2.28109 0.00003 0.00397 -0.00370 0.00028 2.28138 A76 1.94951 -0.00015 -0.00299 0.00342 0.00044 1.94995 A77 1.89356 0.00009 -0.00114 0.00174 0.00062 1.89417 A78 1.88245 0.00006 -0.00112 0.00040 -0.00071 1.88174 A79 1.91892 0.00014 0.00036 0.00057 0.00094 1.91986 A80 1.89030 0.00001 0.00250 -0.00319 -0.00071 1.88959 A81 1.92904 -0.00016 0.00240 -0.00302 -0.00062 1.92841 A82 1.87100 0.00022 0.00043 0.00002 0.00045 1.87145 A83 1.94006 -0.00021 0.00060 -0.00100 -0.00040 1.93965 A84 1.96058 -0.00005 0.00026 -0.00008 0.00017 1.96076 A85 1.89203 0.00000 -0.00043 0.00024 -0.00019 1.89184 A86 1.89748 -0.00009 -0.00064 0.00024 -0.00040 1.89708 A87 1.90093 0.00013 -0.00024 0.00059 0.00035 1.90128 A88 1.90445 0.00005 -0.00000 0.00004 0.00005 1.90450 A89 1.92021 0.00010 0.00008 0.00033 0.00041 1.92062 A90 1.94321 -0.00033 0.00026 -0.00119 -0.00093 1.94228 A91 1.90210 -0.00003 0.00004 0.00003 0.00008 1.90218 A92 1.88812 0.00008 -0.00044 0.00039 -0.00004 1.88808 A93 1.90507 0.00012 0.00004 0.00041 0.00044 1.90550 A94 1.89926 -0.00007 0.00036 -0.00109 -0.00073 1.89853 A95 1.96059 -0.00013 -0.00064 0.00072 0.00009 1.96067 A96 1.92437 0.00009 0.00045 0.00002 0.00047 1.92484 A97 1.88262 0.00007 -0.00025 0.00021 -0.00004 1.88258 A98 1.89652 -0.00003 -0.00061 0.00041 -0.00020 1.89632 A99 1.89907 0.00007 0.00064 -0.00026 0.00039 1.89946 A100 1.91469 -0.00006 -0.00111 0.00069 -0.00041 1.91427 A101 2.17292 0.00008 0.00119 -0.00082 0.00037 2.17330 A102 2.19481 -0.00002 -0.00009 0.00010 0.00001 2.19482 A103 2.11389 0.00004 -0.00162 0.00143 -0.00020 2.11369 A104 1.88362 -0.00007 -0.00081 0.00069 -0.00012 1.88351 A105 2.28563 0.00003 0.00242 -0.00209 0.00031 2.28594 A106 1.86346 -0.00011 -0.00082 0.00054 -0.00029 1.86317 A107 2.12775 0.00003 -0.00162 0.00158 -0.00003 2.12772 A108 2.29196 0.00007 0.00242 -0.00210 0.00033 2.29228 A109 1.90675 0.00005 -0.00402 0.00396 -0.00007 1.90668 A110 1.88180 0.00018 0.00180 -0.00086 0.00094 1.88274 A111 1.88247 -0.00021 0.00233 -0.00321 -0.00088 1.88160 A112 1.92216 -0.00016 -0.00020 -0.00043 -0.00063 1.92152 A113 1.93515 0.00013 -0.00105 0.00148 0.00043 1.93557 A114 1.93412 0.00002 0.00118 -0.00096 0.00022 1.93433 A115 1.88291 0.00017 0.00012 0.00019 0.00031 1.88322 A116 1.94640 -0.00008 -0.00008 0.00023 0.00015 1.94654 A117 1.94153 -0.00017 -0.00048 -0.00014 -0.00062 1.94091 A118 1.89270 -0.00006 -0.00029 0.00002 -0.00027 1.89243 A119 1.88669 0.00002 0.00003 0.00014 0.00017 1.88686 A120 1.91179 0.00012 0.00069 -0.00043 0.00027 1.91205 A121 1.89868 0.00001 -0.00018 0.00009 -0.00009 1.89859 A122 1.93216 -0.00006 0.00044 -0.00046 -0.00002 1.93214 A123 1.94379 0.00005 0.00079 -0.00026 0.00053 1.94432 A124 1.89828 0.00002 -0.00056 0.00042 -0.00014 1.89814 A125 1.88767 -0.00004 -0.00088 0.00046 -0.00042 1.88725 A126 1.90221 0.00004 0.00032 -0.00021 0.00011 1.90232 A127 1.89944 0.00001 -0.00012 0.00037 0.00025 1.89969 A128 1.93993 -0.00030 0.00037 -0.00143 -0.00105 1.93888 A129 1.92802 -0.00010 0.00040 -0.00076 -0.00035 1.92767 A130 1.88526 0.00016 -0.00055 0.00111 0.00056 1.88582 A131 1.90454 0.00010 -0.00048 0.00105 0.00058 1.90512 A132 1.90585 0.00014 0.00033 -0.00026 0.00007 1.90592 A133 2.07010 0.00007 -0.00123 0.00117 -0.00007 2.07002 A134 2.16818 -0.00028 0.00115 -0.00137 -0.00022 2.16795 A135 2.04287 0.00021 -0.00029 0.00047 0.00017 2.04304 A136 2.07283 0.00011 -0.00006 0.00018 0.00013 2.07296 A137 2.12863 -0.00018 0.00014 -0.00032 -0.00018 2.12845 A138 2.08171 0.00007 -0.00008 0.00013 0.00005 2.08176 A139 2.09768 -0.00010 -0.00011 -0.00008 -0.00019 2.09748 A140 2.09024 0.00007 0.00001 0.00008 0.00009 2.09033 A141 2.09526 0.00003 0.00010 0.00001 0.00011 2.09537 A142 2.09759 0.00004 0.00010 -0.00007 0.00004 2.09762 A143 2.08613 0.00001 0.00004 0.00002 0.00006 2.08619 A144 2.09946 -0.00005 -0.00015 0.00005 -0.00009 2.09937 A145 2.09479 0.00007 0.00009 0.00002 0.00011 2.09490 A146 2.09611 -0.00006 0.00001 -0.00008 -0.00007 2.09603 A147 2.09228 -0.00001 -0.00011 0.00007 -0.00004 2.09225 A148 2.12230 -0.00004 0.00006 -0.00013 -0.00007 2.12223 A149 2.09127 0.00005 0.00106 -0.00073 0.00033 2.09160 A150 2.06960 -0.00000 -0.00113 0.00086 -0.00026 2.06934 A151 3.19386 0.00021 0.00066 -0.00002 0.00069 3.19454 A152 3.13810 0.00023 0.00219 0.00281 0.00500 3.14310 D1 -0.54984 0.00009 -0.00310 0.00135 -0.00175 -0.55159 D2 -2.31929 -0.00023 -0.00783 -0.00008 -0.00791 -2.32720 D3 2.59525 -0.00014 -0.00529 -0.00146 -0.00675 2.58850 D4 -0.03138 0.00002 0.00328 0.00006 0.00334 -0.02804 D5 2.71621 0.00002 0.00216 0.00036 0.00254 2.71875 D6 -0.26754 -0.00002 0.00229 -0.00135 0.00095 -0.26659 D7 2.55878 -0.00003 0.00238 -0.00170 0.00068 2.55946 D8 -2.05889 -0.00036 -0.00291 -0.00210 -0.00501 -2.06390 D9 0.76743 -0.00037 -0.00282 -0.00245 -0.00528 0.76216 D10 1.09955 -0.00006 -0.00056 0.00047 -0.00009 1.09946 D11 -2.35731 -0.00007 -0.00047 0.00012 -0.00036 -2.35768 D12 1.78275 0.00008 -0.00154 0.00055 -0.00101 1.78174 D13 -1.19392 0.00002 -0.00313 0.00325 0.00011 -1.19381 D14 -0.96488 0.00010 -0.00030 0.00051 0.00023 -0.96465 D15 2.34163 0.00005 -0.00189 0.00321 0.00136 2.34299 D16 0.96729 -0.00006 0.00259 -0.00260 0.00001 0.96730 D17 -0.95704 0.00014 -0.00212 0.00413 0.00202 -0.95503 D18 0.60038 -0.00019 -0.00176 -0.00215 -0.00388 0.59650 D19 -0.55226 0.00006 -0.00402 0.00510 0.00109 -0.55117 D20 1.46566 -0.00017 -0.01033 0.01040 0.00008 1.46574 D21 -2.68373 -0.00007 -0.00842 0.00946 0.00105 -2.68268 D22 2.37214 -0.00001 -0.00285 0.00254 -0.00029 2.37184 D23 -1.89313 -0.00024 -0.00916 0.00784 -0.00131 -1.89443 D24 0.24067 -0.00014 -0.00725 0.00691 -0.00034 0.24033 D25 -0.45577 -0.00018 0.00264 -0.00385 -0.00121 -0.45698 D26 2.89335 -0.00006 0.00275 -0.00367 -0.00093 2.89242 D27 2.87329 -0.00015 0.00130 -0.00130 0.00001 2.87329 D28 -0.06078 -0.00003 0.00140 -0.00112 0.00029 -0.06049 D29 0.20765 0.00001 -0.00184 0.00169 -0.00016 0.20749 D30 -2.91487 0.00002 0.00157 -0.00173 -0.00017 -2.91504 D31 -3.12591 -0.00003 -0.00103 -0.00030 -0.00133 -3.12725 D32 0.03475 -0.00003 0.00238 -0.00372 -0.00134 0.03341 D33 -2.77463 0.00010 -0.00470 0.00583 0.00111 -2.77351 D34 0.06418 0.00008 -0.00455 0.00543 0.00087 0.06505 D35 0.51300 0.00002 0.00090 0.00106 0.00195 0.51495 D36 -2.93138 0.00001 0.00106 0.00066 0.00170 -2.92968 D37 -0.04418 -0.00008 0.00615 -0.00785 -0.00169 -0.04587 D38 3.11072 -0.00002 0.00382 -0.00329 0.00053 3.11126 D39 2.96527 -0.00007 0.00053 -0.00302 -0.00250 2.96277 D40 -0.16301 0.00000 -0.00180 0.00155 -0.00028 -0.16329 D41 0.18046 0.00012 -0.00172 0.00164 -0.00007 0.18039 D42 -1.97611 0.00012 -0.00095 0.00034 -0.00060 -1.97671 D43 2.22897 0.00006 -0.00058 0.00039 -0.00018 2.22878 D44 -2.80101 0.00005 0.00450 -0.00366 0.00084 -2.80017 D45 1.32560 0.00005 0.00527 -0.00495 0.00031 1.32591 D46 -0.75250 -0.00001 0.00564 -0.00491 0.00073 -0.75177 D47 0.73388 -0.00002 0.00313 -0.00370 -0.00057 0.73331 D48 -1.31665 -0.00007 0.01166 -0.01197 -0.00031 -1.31696 D49 2.85325 -0.00008 0.00627 -0.00674 -0.00046 2.85279 D50 -2.41596 -0.00006 -0.00383 0.00011 -0.00371 -2.41967 D51 1.81670 -0.00011 0.00470 -0.00816 -0.00345 1.81325 D52 -0.29659 -0.00012 -0.00068 -0.00293 -0.00360 -0.30019 D53 0.15113 -0.00006 -0.00085 0.00085 -0.00003 0.15110 D54 -3.10898 -0.00007 0.00006 -0.00108 -0.00099 -3.10997 D55 -2.98359 -0.00003 0.00494 -0.00231 0.00258 -2.98100 D56 0.03948 -0.00004 0.00585 -0.00424 0.00163 0.04111 D57 -0.00986 0.00005 0.00278 -0.00059 0.00220 -0.00767 D58 3.12103 0.00008 0.00051 0.00175 0.00224 3.12327 D59 3.12428 0.00001 -0.00350 0.00286 -0.00064 3.12363 D60 -0.02801 0.00004 -0.00578 0.00520 -0.00060 -0.02861 D61 2.95256 0.00009 -0.00220 -0.00075 -0.00298 2.94957 D62 -0.03615 0.00002 -0.00381 0.00177 -0.00204 -0.03819 D63 -0.22509 0.00008 -0.00242 -0.00272 -0.00514 -0.23023 D64 3.06939 0.00002 -0.00403 -0.00020 -0.00419 3.06519 D65 0.01952 0.00000 0.00030 0.00142 0.00170 0.02122 D66 -3.12904 -0.00000 0.00149 -0.00101 0.00048 -3.12856 D67 -3.08933 0.00003 0.00058 0.00305 0.00368 -3.08565 D68 0.04530 0.00002 0.00177 0.00063 0.00246 0.04777 D69 -0.10187 0.00004 0.00112 0.00408 0.00518 -0.09669 D70 2.01605 0.00018 -0.00107 0.00813 0.00704 2.02309 D71 -2.17714 0.00008 0.00052 0.00573 0.00624 -2.17091 D72 2.99995 0.00003 0.00084 0.00194 0.00280 3.00275 D73 -1.16531 0.00017 -0.00135 0.00598 0.00466 -1.16065 D74 0.92468 0.00006 0.00025 0.00358 0.00385 0.92854 D75 0.17133 -0.00012 0.00103 -0.00705 -0.00600 0.16533 D76 2.19731 -0.00013 -0.00299 -0.00345 -0.00643 2.19088 D77 -1.96140 -0.00008 0.00136 -0.00803 -0.00666 -1.96806 D78 -3.00412 -0.00005 0.01031 -0.01091 -0.00061 -3.00473 D79 -0.97814 -0.00007 0.00629 -0.00731 -0.00103 -0.97917 D80 1.14633 -0.00002 0.01064 -0.01189 -0.00126 1.14507 D81 3.09908 0.00013 0.00210 0.00414 0.00625 3.10532 D82 -0.08259 0.00015 0.00216 0.00340 0.00557 -0.07702 D83 -0.01292 0.00007 -0.00601 0.00755 0.00154 -0.01138 D84 3.08860 0.00010 -0.00595 0.00681 0.00087 3.08946 D85 0.02803 -0.00011 -0.00318 -0.00248 -0.00567 0.02235 D86 -3.10395 -0.00013 -0.00090 -0.00480 -0.00571 -3.10966 D87 -3.14133 -0.00005 0.00432 -0.00558 -0.00124 3.14061 D88 0.00988 -0.00007 0.00661 -0.00789 -0.00129 0.00860 D89 0.01094 -0.00005 0.00310 -0.00431 -0.00120 0.00974 D90 -3.08995 -0.00008 0.00302 -0.00353 -0.00052 -3.09048 D91 -3.14099 -0.00010 0.00430 -0.00805 -0.00370 3.13850 D92 0.04130 -0.00012 0.00422 -0.00727 -0.00302 0.03828 D93 -0.00454 0.00001 0.00107 -0.00069 0.00037 -0.00417 D94 3.13095 0.00004 -0.00150 0.00275 0.00122 3.13217 D95 -3.13625 0.00005 -0.00016 0.00284 0.00276 -3.13349 D96 -0.00076 0.00008 -0.00273 0.00628 0.00361 0.00285 D97 0.00208 0.00007 0.00125 0.00579 0.00703 0.00911 D98 2.09090 0.00001 -0.00023 0.00702 0.00678 2.09768 D99 -2.10280 0.00001 0.00347 0.00362 0.00708 -2.09572 D100 3.13176 0.00002 0.00265 0.00150 0.00416 3.13592 D101 -1.06260 -0.00004 0.00117 0.00273 0.00391 -1.05869 D102 1.02688 -0.00004 0.00487 -0.00067 0.00421 1.03109 D103 1.14925 -0.00015 -0.00924 -0.00430 -0.01354 1.13571 D104 -1.92151 -0.00011 -0.00243 -0.00897 -0.01139 -1.93290 D105 -0.93843 -0.00023 -0.01245 -0.00113 -0.01359 -0.95202 D106 2.27399 -0.00018 -0.00563 -0.00580 -0.01144 2.26256 D107 -3.01131 -0.00002 -0.01372 0.00090 -0.01282 -3.02413 D108 0.20111 0.00003 -0.00691 -0.00376 -0.01067 0.19044 D109 0.00558 0.00007 -0.00513 0.00694 0.00181 0.00738 D110 3.13233 -0.00001 -0.00259 0.00191 -0.00069 3.13164 D111 -3.11477 0.00007 -0.00127 0.00307 0.00180 -3.11296 D112 0.01199 -0.00001 0.00127 -0.00195 -0.00069 0.01129 D113 3.10277 0.00002 -0.00011 0.00028 0.00018 3.10295 D114 -1.08493 0.00002 0.00005 -0.00028 -0.00023 -1.08516 D115 1.04064 0.00005 0.00007 0.00024 0.00031 1.04096 D116 -1.04617 -0.00005 -0.00116 0.00181 0.00065 -1.04552 D117 1.04932 -0.00005 -0.00099 0.00125 0.00025 1.04957 D118 -3.10830 -0.00002 -0.00098 0.00178 0.00079 -3.10751 D119 1.04889 0.00001 0.00149 -0.00138 0.00011 1.04900 D120 -3.13881 0.00001 0.00165 -0.00195 -0.00029 -3.13910 D121 -1.01323 0.00004 0.00167 -0.00142 0.00025 -1.01299 D122 -3.04352 0.00003 -0.00001 0.00207 0.00206 -3.04147 D123 -0.97222 0.00003 -0.00068 0.00247 0.00179 -0.97043 D124 1.14283 0.00000 -0.00025 0.00207 0.00182 1.14466 D125 1.09616 -0.00006 0.00197 -0.00099 0.00098 1.09713 D126 -3.11573 -0.00006 0.00130 -0.00059 0.00071 -3.11502 D127 -1.00067 -0.00008 0.00173 -0.00099 0.00074 -0.99993 D128 -0.97994 0.00002 -0.00191 0.00358 0.00167 -0.97827 D129 1.09136 0.00002 -0.00257 0.00398 0.00141 1.09277 D130 -3.07677 -0.00000 -0.00215 0.00358 0.00144 -3.07533 D131 -2.99399 -0.00007 -0.00245 0.00057 -0.00188 -2.99587 D132 -0.91634 -0.00009 -0.00283 0.00068 -0.00215 -0.91849 D133 1.21592 -0.00007 -0.00187 0.00034 -0.00153 1.21439 D134 -0.91239 0.00002 -0.00401 0.00290 -0.00111 -0.91350 D135 1.16527 0.00001 -0.00439 0.00301 -0.00138 1.16389 D136 -2.98566 0.00003 -0.00342 0.00266 -0.00076 -2.98642 D137 1.20894 0.00001 -0.00165 0.00014 -0.00151 1.20744 D138 -2.99659 -0.00000 -0.00203 0.00025 -0.00178 -2.99837 D139 -0.86433 0.00002 -0.00106 -0.00009 -0.00116 -0.86549 D140 0.00506 -0.00003 0.00330 -0.00398 -0.00066 0.00440 D141 -3.12876 -0.00002 0.00197 -0.00130 0.00070 -3.12806 D142 3.13473 0.00001 0.00075 -0.00135 -0.00061 3.13412 D143 0.00091 0.00001 -0.00059 0.00133 0.00075 0.00166 D144 -3.04633 0.00003 -0.00001 0.00044 0.00043 -3.04591 D145 -0.98146 0.00005 0.00005 0.00020 0.00024 -0.98122 D146 1.15358 0.00003 0.00035 0.00018 0.00052 1.15410 D147 1.13369 -0.00008 0.00311 -0.00438 -0.00127 1.13242 D148 -3.08463 -0.00006 0.00317 -0.00463 -0.00145 -3.08608 D149 -0.94959 -0.00009 0.00347 -0.00464 -0.00117 -0.95076 D150 -0.97572 0.00002 -0.00158 0.00095 -0.00063 -0.97636 D151 1.08915 0.00004 -0.00152 0.00070 -0.00082 1.08833 D152 -3.05900 0.00002 -0.00122 0.00068 -0.00054 -3.05954 D153 3.12220 -0.00004 0.00265 -0.00591 -0.00325 3.11894 D154 -1.07500 0.00002 0.00277 -0.00564 -0.00288 -1.07788 D155 1.03938 0.00003 0.00302 -0.00569 -0.00266 1.03672 D156 -1.02436 -0.00007 -0.00151 -0.00021 -0.00173 -1.02609 D157 1.06162 -0.00001 -0.00140 0.00005 -0.00135 1.06027 D158 -3.10718 -0.00001 -0.00114 0.00001 -0.00114 -3.10831 D159 1.06157 -0.00007 0.00330 -0.00570 -0.00240 1.05918 D160 -3.13563 -0.00001 0.00341 -0.00543 -0.00203 -3.13765 D161 -1.02124 -0.00001 0.00367 -0.00548 -0.00181 -1.02305 D162 3.09370 -0.00004 -0.00115 0.00502 0.00388 3.09758 D163 -1.10612 -0.00009 -0.00161 0.00500 0.00340 -1.10273 D164 1.01522 -0.00002 -0.00088 0.00518 0.00429 1.01952 D165 0.98104 0.00009 0.00164 0.00253 0.00417 0.98521 D166 3.06441 0.00005 0.00118 0.00250 0.00369 3.06810 D167 -1.09743 0.00012 0.00191 0.00268 0.00459 -1.09284 D168 -1.12208 0.00001 -0.00182 0.00566 0.00384 -1.11824 D169 0.96128 -0.00004 -0.00227 0.00563 0.00336 0.96464 D170 3.08263 0.00003 -0.00154 0.00581 0.00426 3.08689 D171 -0.00323 0.00004 -0.00466 0.00521 0.00056 -0.00268 D172 -3.13793 0.00000 -0.00171 0.00131 -0.00040 -3.13833 D173 -3.13392 0.00002 -0.00204 0.00256 0.00051 -3.13341 D174 0.01457 -0.00002 0.00090 -0.00135 -0.00044 0.01412 D175 -3.12086 0.00009 0.00008 -0.00203 -0.00195 -3.12281 D176 -1.04418 0.00008 -0.00025 -0.00175 -0.00200 -1.04619 D177 1.09581 0.00005 0.00025 -0.00224 -0.00199 1.09382 D178 1.09857 -0.00006 0.00044 -0.00312 -0.00268 1.09589 D179 -3.10793 -0.00007 0.00010 -0.00284 -0.00273 -3.11067 D180 -0.96794 -0.00010 0.00060 -0.00332 -0.00272 -0.97066 D181 -1.04849 -0.00006 -0.00021 -0.00261 -0.00281 -1.05130 D182 1.02819 -0.00007 -0.00054 -0.00233 -0.00286 1.02533 D183 -3.11500 -0.00010 -0.00004 -0.00281 -0.00286 -3.11785 D184 -3.13842 -0.00007 0.00200 -0.00216 -0.00016 -3.13859 D185 -1.05349 -0.00008 0.00146 -0.00186 -0.00040 -1.05389 D186 1.06583 -0.00004 0.00272 -0.00262 0.00009 1.06593 D187 -1.05938 0.00000 -0.00190 0.00186 -0.00004 -1.05943 D188 1.02555 -0.00001 -0.00244 0.00216 -0.00028 1.02527 D189 -3.13831 0.00002 -0.00119 0.00140 0.00021 -3.13810 D190 1.08828 0.00007 -0.00256 0.00278 0.00021 1.08849 D191 -3.10997 0.00006 -0.00310 0.00308 -0.00003 -3.10999 D192 -0.99065 0.00009 -0.00185 0.00232 0.00047 -0.99018 D193 3.09343 -0.00002 -0.00061 -0.00181 -0.00243 3.09100 D194 -1.11566 0.00000 -0.00114 -0.00107 -0.00222 -1.11788 D195 1.00284 -0.00009 -0.00020 -0.00288 -0.00308 0.99976 D196 1.00645 -0.00002 0.00347 -0.00552 -0.00205 1.00440 D197 3.08055 0.00000 0.00294 -0.00478 -0.00184 3.07871 D198 -1.08414 -0.00009 0.00388 -0.00658 -0.00270 -1.08684 D199 -1.13369 0.00008 0.00363 -0.00532 -0.00169 -1.13538 D200 0.94041 0.00010 0.00310 -0.00458 -0.00148 0.93893 D201 3.05891 0.00001 0.00404 -0.00639 -0.00234 3.05656 D202 0.04543 0.00005 0.00390 -0.00237 0.00153 0.04696 D203 -3.08998 0.00007 0.00410 -0.00215 0.00195 -3.08802 D204 3.12128 -0.00001 -0.00237 0.00189 -0.00048 3.12080 D205 -0.01413 0.00001 -0.00216 0.00210 -0.00006 -0.01419 D206 3.08501 -0.00005 -0.00461 0.00264 -0.00197 3.08304 D207 -0.05023 -0.00007 -0.00404 0.00231 -0.00173 -0.05196 D208 0.01323 -0.00001 0.00215 -0.00199 0.00016 0.01339 D209 -3.12201 -0.00002 0.00272 -0.00232 0.00040 -3.12161 D210 -3.13907 -0.00002 0.00059 -0.00082 -0.00023 -3.13930 D211 0.00529 -0.00001 0.00093 -0.00106 -0.00013 0.00516 D212 0.00873 0.00001 0.00080 -0.00060 0.00019 0.00893 D213 -3.13009 0.00001 0.00114 -0.00084 0.00030 -3.12979 D214 -3.14111 0.00001 -0.00102 0.00119 0.00018 -3.14094 D215 0.00495 0.00000 0.00039 -0.00017 0.00021 0.00516 D216 0.00324 0.00002 -0.00067 0.00095 0.00028 0.00352 D217 -3.13388 0.00001 0.00073 -0.00042 0.00032 -3.13356 D218 3.13328 0.00000 -0.00121 0.00090 -0.00031 3.13298 D219 -0.00579 0.00000 -0.00039 0.00028 -0.00012 -0.00591 D220 -0.00383 -0.00000 0.00020 -0.00047 -0.00027 -0.00410 D221 3.14028 -0.00000 0.00101 -0.00109 -0.00008 3.14020 D222 -0.00359 -0.00000 -0.00093 0.00086 -0.00007 -0.00366 D223 3.13173 0.00001 -0.00148 0.00117 -0.00030 3.13142 D224 3.14052 -0.00000 -0.00012 0.00023 0.00012 3.14064 D225 -0.00735 0.00001 -0.00067 0.00055 -0.00012 -0.00747 Item Value Threshold Converged? Maximum Force 0.000642 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.044872 0.001800 NO RMS Displacement 0.009885 0.001200 NO Predicted change in Energy=-3.521336D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS4 Framework group C1[X(C27H39BN6NiS4)] Deg. of freedom 228 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 -0.991730 -0.699524 0.042004 2 16 0 -2.006665 0.418405 -1.610500 3 16 0 -3.978456 0.432294 -1.034237 4 16 0 -3.780107 1.273607 0.813595 5 16 0 -2.392250 -0.014989 1.663290 6 7 0 1.462943 -0.285695 1.189671 7 7 0 0.464305 -1.613655 2.606284 8 7 0 1.455589 -0.728543 -1.289624 9 7 0 0.184371 -2.169963 -2.320169 10 7 0 1.144003 1.640526 -0.480650 11 7 0 -0.050306 3.465377 -0.282053 12 5 0 1.910781 0.286207 -0.192922 13 6 0 0.338646 -1.050367 1.367042 14 6 0 2.239654 -0.313932 2.342753 15 1 0 3.171422 0.236691 2.424060 16 6 0 1.619505 -1.133528 3.228454 17 1 0 1.899305 -1.428918 4.233086 18 6 0 -0.335229 -2.722661 3.222368 19 6 0 -1.230211 -3.387803 2.172126 20 1 0 -1.764344 -4.217150 2.661686 21 1 0 -1.968305 -2.696455 1.743964 22 1 0 -0.610787 -3.801024 1.358199 23 6 0 -1.152499 -2.173622 4.401852 24 1 0 -1.655442 -3.010886 4.911760 25 1 0 -0.489484 -1.676581 5.129797 26 1 0 -1.911514 -1.456582 4.058233 27 6 0 0.651210 -3.793665 3.737522 28 1 0 0.071077 -4.674268 4.052857 29 1 0 1.347606 -4.097118 2.939272 30 1 0 1.230819 -3.448555 4.606739 31 6 0 0.231201 -1.328180 -1.249398 32 6 0 2.152383 -1.154427 -2.412669 33 1 0 3.146506 -0.788060 -2.649438 34 6 0 1.365679 -2.056064 -3.056904 35 1 0 1.540229 -2.628178 -3.961187 36 6 0 -0.886731 -3.140754 -2.711331 37 6 0 -1.991472 -3.224714 -1.651027 38 1 0 -2.682280 -4.024563 -1.962227 39 1 0 -1.577019 -3.487560 -0.666247 40 1 0 -2.556272 -2.286850 -1.561268 41 6 0 -1.482302 -2.695153 -4.057279 42 1 0 -2.255934 -3.416125 -4.365906 43 1 0 -1.940904 -1.698977 -3.955829 44 1 0 -0.711278 -2.660339 -4.844017 45 6 0 -0.236733 -4.532436 -2.843128 46 1 0 -1.019252 -5.267399 -3.086189 47 1 0 0.519010 -4.567129 -3.642426 48 1 0 0.237857 -4.824309 -1.891722 49 6 0 0.375642 2.355170 0.344222 50 1 0 0.108795 2.053579 1.352768 51 6 0 1.202103 2.310215 -1.687362 52 1 0 1.776460 1.915485 -2.521614 53 6 0 0.461114 3.451039 -1.570720 54 1 0 0.249102 4.243082 -2.280371 55 6 0 -0.933696 4.545514 0.262739 56 6 0 -1.302501 4.213189 1.711801 57 1 0 -1.965296 5.008385 2.082766 58 1 0 -1.837296 3.252821 1.782727 59 1 0 -0.407558 4.185421 2.354672 60 6 0 -0.151589 5.867673 0.206734 61 1 0 -0.786823 6.672380 0.607137 62 1 0 0.764636 5.804132 0.814597 63 1 0 0.121836 6.129367 -0.827553 64 6 0 -2.190489 4.615688 -0.621013 65 1 0 -2.876274 5.369508 -0.204693 66 1 0 -1.935566 4.917139 -1.649423 67 1 0 -2.698852 3.638808 -0.645321 68 6 0 3.517207 0.518940 -0.220813 69 6 0 4.365741 -0.607326 -0.127376 70 1 0 3.914066 -1.607151 -0.083979 71 6 0 5.757162 -0.483305 -0.081080 72 1 0 6.386581 -1.375024 -0.010892 73 6 0 6.344719 0.790125 -0.121472 74 1 0 7.432500 0.895038 -0.086288 75 6 0 5.529253 1.923141 -0.201496 76 1 0 5.978318 2.920143 -0.225309 77 6 0 4.133007 1.783698 -0.248142 78 1 0 3.517569 2.688724 -0.300903 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0863610 0.0813281 0.0669974 Standard basis: def2TZVPP (5D, 7F) There are 2081 symmetry adapted cartesian basis functions of A symmetry. There are 1832 symmetry adapted basis functions of A symmetry. 1832 basis functions, 2803 primitive gaussians, 2081 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6838.7774334620 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 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= 78. 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= 232903 NPrTT= 650294 LenC2= 180310 LenP2D= 345879. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 110 by ecpmxn. NBasis= 1832 RedAO= T EigKep= 6.37D-06 NBF= 1832 NBsUse= 1832 1.00D-06 EigRej= -1.00D+00 NBFU= 1832 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999792 -0.002202 -0.000419 -0.020274 Ang= -2.34 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= 72030000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3708. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2417 1508. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3708. Iteration 1 A^-1*A deviation from orthogonality is 3.69D-15 for 1289 332. Error on total polarization charges = 0.02422 SCF Done: E(RMN15L) = -4506.15105525 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 232903 NPrTT= 650294 LenC2= 180310 LenP2D= 345879. 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 -0.000438110 0.000048188 0.000031384 2 16 0.000108819 0.000108816 0.000118896 3 16 0.000156284 0.000040181 -0.000032063 4 16 -0.000235611 -0.000043600 0.000061884 5 16 0.000190609 -0.000047891 0.000069784 6 7 0.000282434 -0.000296573 -0.000150549 7 7 -0.000150277 0.000060061 -0.000095465 8 7 -0.000339260 -0.000091535 0.000146842 9 7 0.000129495 -0.000350451 -0.000079893 10 7 0.000022043 0.000519079 0.000429636 11 7 0.000104451 0.000232458 -0.000146031 12 5 0.000049337 -0.000079227 -0.000181272 13 6 0.000203021 0.000001605 0.000023993 14 6 0.000066410 0.000144401 -0.000147020 15 1 -0.000036516 0.000062354 -0.000027551 16 6 -0.000079696 -0.000127765 0.000205424 17 1 -0.000018150 0.000063567 0.000016192 18 6 0.000040675 0.000034865 -0.000134184 19 6 0.000070105 0.000021976 -0.000104746 20 1 -0.000001773 -0.000034111 0.000071179 21 1 -0.000001363 0.000020416 0.000077922 22 1 -0.000046436 0.000065079 0.000038910 23 6 0.000040169 -0.000027640 0.000029847 24 1 -0.000043004 -0.000027409 0.000006673 25 1 0.000038376 -0.000014102 0.000020358 26 1 -0.000002374 -0.000031070 -0.000108557 27 6 0.000029577 0.000046248 -0.000031482 28 1 0.000003324 -0.000024310 0.000067720 29 1 -0.000001291 -0.000035027 0.000016997 30 1 -0.000014254 -0.000057404 -0.000037671 31 6 0.000075102 0.000401750 0.000089472 32 6 0.000186106 0.000377371 -0.000216227 33 1 0.000090627 0.000095323 -0.000005406 34 6 -0.000220936 -0.000183745 0.000204831 35 1 0.000098756 -0.000005276 0.000023024 36 6 0.000025040 0.000146700 -0.000115121 37 6 0.000121306 0.000135266 -0.000058215 38 1 -0.000080764 -0.000070580 0.000019027 39 1 0.000104975 0.000037293 -0.000005116 40 1 -0.000100796 -0.000098671 -0.000139882 41 6 -0.000193829 -0.000065026 -0.000010121 42 1 0.000024328 -0.000010810 0.000009976 43 1 0.000094549 0.000020328 0.000100618 44 1 0.000056640 0.000074032 0.000026031 45 6 -0.000003943 0.000071644 -0.000025318 46 1 -0.000009675 -0.000077531 0.000093257 47 1 -0.000067931 -0.000019254 -0.000100892 48 1 -0.000020092 -0.000033293 0.000034783 49 6 -0.000174954 -0.000681865 0.000056826 50 1 -0.000030234 0.000210128 -0.000045138 51 6 0.000204120 -0.000105960 -0.000023866 52 1 0.000075272 0.000034678 -0.000060707 53 6 -0.000217479 -0.000077960 0.000003661 54 1 0.000003070 -0.000012393 -0.000075613 55 6 -0.000015648 -0.000207547 0.000062858 56 6 -0.000017600 -0.000001647 -0.000079085 57 1 -0.000081131 0.000013079 0.000033255 58 1 -0.000011474 -0.000061495 -0.000111352 59 1 0.000055977 0.000009484 0.000008906 60 6 0.000009346 -0.000041484 0.000029094 61 1 -0.000026172 -0.000025166 0.000002777 62 1 -0.000015794 0.000011184 0.000024738 63 1 -0.000070959 -0.000006057 -0.000003829 64 6 -0.000045666 0.000088876 0.000085547 65 1 -0.000040460 0.000020884 -0.000022671 66 1 0.000115907 0.000113658 -0.000038164 67 1 0.000045412 0.000032658 0.000007568 68 6 -0.000226473 -0.000098094 0.000162048 69 6 0.000077900 -0.000293093 0.000224322 70 1 -0.000000309 -0.000118478 0.000100360 71 6 0.000142011 0.000031943 0.000095860 72 1 -0.000001317 -0.000015503 0.000060492 73 6 0.000145675 0.000220399 -0.000012229 74 1 0.000030747 0.000056063 -0.000040585 75 6 -0.000041204 0.000039299 -0.000226464 76 1 -0.000014063 0.000011363 -0.000060948 77 6 -0.000175972 -0.000110787 -0.000198377 78 1 -0.000005010 -0.000012866 -0.000041162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681865 RMS 0.000128052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398494 RMS 0.000092433 Search for a local minimum. Step number 15 out of a maximum of 468 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 9 10 11 12 13 14 15 DE= -7.37D-05 DEPred=-3.52D-05 R= 2.09D+00 TightC=F SS= 1.41D+00 RLast= 4.88D-02 DXNew= 8.4853D-01 1.4642D-01 Trust test= 2.09D+00 RLast= 4.88D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 -1 1 -1 1 0 0 1 -1 0 0 1 0 Eigenvalues --- 0.00229 0.00305 0.00333 0.00344 0.00399 Eigenvalues --- 0.00418 0.00449 0.00452 0.00488 0.00534 Eigenvalues --- 0.00580 0.00724 0.00936 0.01076 0.01208 Eigenvalues --- 0.01269 0.01384 0.01492 0.01541 0.01652 Eigenvalues --- 0.01776 0.01964 0.02074 0.02138 0.02146 Eigenvalues --- 0.02220 0.02244 0.02252 0.02277 0.02282 Eigenvalues --- 0.02301 0.02336 0.02475 0.02479 0.02509 Eigenvalues --- 0.02515 0.02526 0.02589 0.02598 0.02616 Eigenvalues --- 0.02875 0.03162 0.03328 0.03598 0.03915 Eigenvalues --- 0.04262 0.04485 0.04757 0.04782 0.04903 Eigenvalues --- 0.05221 0.05321 0.05396 0.05427 0.05496 Eigenvalues --- 0.05520 0.05525 0.05538 0.05577 0.05604 Eigenvalues --- 0.05619 0.05649 0.05724 0.05771 0.05776 Eigenvalues --- 0.05815 0.05846 0.05863 0.05874 0.05929 Eigenvalues --- 0.05960 0.06011 0.06052 0.06195 0.06573 Eigenvalues --- 0.06872 0.07499 0.09735 0.10285 0.12129 Eigenvalues --- 0.12856 0.13284 0.13768 0.14373 0.14860 Eigenvalues --- 0.15236 0.15376 0.15442 0.15511 0.15733 Eigenvalues --- 0.15822 0.15914 0.15972 0.15983 0.15995 Eigenvalues --- 0.15998 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 0.16005 Eigenvalues --- 0.16007 0.16028 0.16071 0.16081 0.16350 Eigenvalues --- 0.16440 0.16695 0.17056 0.17369 0.18417 Eigenvalues --- 0.20070 0.21287 0.21654 0.21989 0.22004 Eigenvalues --- 0.22758 0.22849 0.22978 0.23054 0.23380 Eigenvalues --- 0.23524 0.23741 0.24263 0.24621 0.24667 Eigenvalues --- 0.25175 0.25704 0.26296 0.27041 0.27795 Eigenvalues --- 0.28762 0.29161 0.29248 0.29359 0.29716 Eigenvalues --- 0.29926 0.30007 0.30039 0.30257 0.30566 Eigenvalues --- 0.30723 0.31165 0.31350 0.32649 0.33030 Eigenvalues --- 0.33520 0.36217 0.40402 0.40825 0.42065 Eigenvalues --- 0.42196 0.44078 0.44379 0.44767 0.46258 Eigenvalues --- 0.46687 0.47021 0.47908 0.48357 0.48855 Eigenvalues --- 0.48966 0.50092 0.50279 0.51044 0.51202 Eigenvalues --- 0.51263 0.51291 0.51298 0.51306 0.51326 Eigenvalues --- 0.51332 0.51338 0.51347 0.51353 0.51377 Eigenvalues --- 0.51386 0.51391 0.51400 0.51403 0.51441 Eigenvalues --- 0.51453 0.51465 0.51476 0.51500 0.51526 Eigenvalues --- 0.51555 0.51614 0.51669 0.51957 0.52560 Eigenvalues --- 0.52888 0.53471 0.56087 0.56634 0.57252 Eigenvalues --- 0.57558 0.57616 0.57628 0.57634 0.57666 Eigenvalues --- 0.57676 0.57702 0.57723 0.57743 0.57779 Eigenvalues --- 0.57837 0.58200 0.70965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 RFO step: Lambda=-8.16745429D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16622 -0.09004 0.16592 0.07784 -0.44253 RFO-DIIS coefs: 0.00540 0.11719 Iteration 1 RMS(Cart)= 0.01109427 RMS(Int)= 0.00002516 Iteration 2 RMS(Cart)= 0.00006831 RMS(Int)= 0.00000963 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23004 -0.00018 0.00101 -0.00101 0.00000 4.23004 R2 4.25025 -0.00009 -0.00035 -0.00075 -0.00110 4.24915 R3 3.60968 -0.00018 -0.00005 0.00021 0.00016 3.60985 R4 3.56477 -0.00003 -0.00291 0.00245 -0.00045 3.56432 R5 3.88210 -0.00003 0.00003 -0.00062 -0.00059 3.88151 R6 3.85506 0.00008 -0.00015 0.00034 0.00020 3.85526 R7 3.92254 0.00004 0.00278 -0.00113 0.00166 3.92420 R8 2.95136 -0.00017 -0.00014 -0.00001 -0.00015 2.95121 R9 2.59122 -0.00005 -0.00040 0.00044 0.00003 2.59125 R10 2.62779 0.00020 0.00058 -0.00056 0.00002 2.62781 R11 2.58334 -0.00013 -0.00119 0.00110 -0.00009 2.58324 R12 2.64028 -0.00005 -0.00015 -0.00003 -0.00018 2.64011 R13 2.83377 -0.00010 -0.00219 0.00237 0.00018 2.83395 R14 2.95165 -0.00020 -0.00060 0.00015 -0.00045 2.95120 R15 2.57746 -0.00021 -0.00082 0.00034 -0.00048 2.57697 R16 2.62402 0.00019 0.00093 -0.00091 0.00003 2.62405 R17 2.57540 -0.00001 -0.00204 0.00201 -0.00003 2.57537 R18 2.63970 -0.00003 -0.00029 0.00021 -0.00008 2.63961 R19 2.82999 -0.00016 -0.00297 0.00283 -0.00014 2.82985 R20 2.99086 -0.00009 -0.00104 0.00054 -0.00050 2.99035 R21 2.52228 0.00023 -0.00054 0.00068 0.00014 2.52242 R22 2.61029 0.00026 0.00072 -0.00054 0.00019 2.61048 R23 2.53971 0.00006 -0.00076 0.00069 -0.00007 2.53964 R24 2.62013 -0.00005 0.00059 -0.00065 -0.00008 2.62005 R25 2.83073 0.00008 -0.00093 0.00091 -0.00002 2.83071 R26 3.06785 -0.00027 0.00158 -0.00193 -0.00035 3.06750 R27 2.05102 0.00005 -0.00068 0.00065 -0.00003 2.05098 R28 2.56390 0.00023 0.00027 -0.00002 0.00025 2.56415 R29 2.04827 0.00006 -0.00059 0.00052 -0.00006 2.04820 R30 2.89469 -0.00005 0.00047 -0.00061 -0.00014 2.89455 R31 2.90339 -0.00005 -0.00089 0.00068 -0.00021 2.90318 R32 2.91869 -0.00002 -0.00117 0.00092 -0.00024 2.91845 R33 2.08109 0.00007 0.00015 -0.00012 0.00003 2.08112 R34 2.07532 -0.00006 0.00022 -0.00027 -0.00004 2.07527 R35 2.08463 -0.00006 0.00036 -0.00028 0.00009 2.08472 R36 2.08210 0.00002 0.00023 -0.00018 0.00005 2.08216 R37 2.08431 -0.00002 0.00011 -0.00016 -0.00005 2.08426 R38 2.07726 0.00009 0.00024 -0.00013 0.00012 2.07738 R39 2.07994 0.00007 0.00006 -0.00009 -0.00003 2.07991 R40 2.08235 -0.00000 0.00017 -0.00015 0.00002 2.08237 R41 2.07920 -0.00005 0.00039 -0.00036 0.00004 2.07924 R42 2.05152 0.00012 -0.00066 0.00068 0.00003 2.05154 R43 2.56815 0.00038 0.00023 0.00002 0.00025 2.56840 R44 2.04886 0.00009 -0.00055 0.00052 -0.00003 2.04883 R45 2.89797 -0.00010 0.00011 -0.00024 -0.00013 2.89784 R46 2.90603 -0.00009 -0.00133 0.00108 -0.00025 2.90578 R47 2.91327 -0.00008 -0.00099 0.00028 -0.00071 2.91257 R48 2.08198 0.00007 0.00017 -0.00012 0.00005 2.08203 R49 2.07926 0.00000 0.00040 -0.00032 0.00008 2.07934 R50 2.07582 0.00019 0.00034 -0.00018 0.00016 2.07597 R51 2.08175 0.00001 0.00015 -0.00012 0.00003 2.08178 R52 2.08125 -0.00014 0.00046 -0.00043 0.00003 2.08128 R53 2.08269 0.00004 0.00015 -0.00012 0.00003 2.08271 R54 2.08006 0.00012 0.00009 -0.00009 0.00000 2.08006 R55 2.07975 -0.00004 0.00025 -0.00030 -0.00005 2.07970 R56 2.08350 -0.00001 0.00025 -0.00014 0.00011 2.08362 R57 2.05218 0.00007 -0.00043 0.00036 -0.00007 2.05211 R58 2.05422 0.00007 -0.00066 0.00061 -0.00004 2.05418 R59 2.58012 0.00019 -0.00003 0.00017 0.00013 2.58025 R60 2.04918 0.00007 -0.00075 0.00071 -0.00004 2.04914 R61 2.89458 -0.00007 -0.00174 0.00143 -0.00031 2.89426 R62 2.90485 -0.00007 -0.00034 0.00008 -0.00027 2.90459 R63 2.90641 -0.00028 -0.00075 0.00019 -0.00056 2.90585 R64 2.07805 0.00005 0.00018 -0.00017 0.00001 2.07806 R65 2.08157 -0.00007 -0.00009 -0.00015 -0.00024 2.08133 R66 2.08297 0.00002 0.00022 -0.00009 0.00013 2.08309 R67 2.07990 0.00002 0.00016 -0.00015 0.00002 2.07992 R68 2.08128 0.00001 0.00014 -0.00011 0.00003 2.08130 R69 2.08127 -0.00004 0.00001 -0.00001 -0.00000 2.08126 R70 2.08030 0.00004 0.00020 -0.00015 0.00006 2.08036 R71 2.08169 0.00006 0.00002 -0.00001 0.00001 2.08171 R72 2.08155 -0.00001 0.00034 -0.00022 0.00012 2.08166 R73 2.67062 0.00018 0.00038 -0.00031 0.00008 2.67069 R74 2.65879 0.00023 0.00068 -0.00041 0.00027 2.65906 R75 2.07487 0.00015 -0.00031 0.00033 0.00002 2.07489 R76 2.64128 0.00025 0.00006 0.00014 0.00020 2.64148 R77 2.06686 0.00004 -0.00047 0.00046 -0.00002 2.06684 R78 2.65133 0.00036 0.00005 0.00010 0.00014 2.65147 R79 2.06622 0.00007 -0.00043 0.00041 -0.00002 2.06620 R80 2.64232 0.00034 0.00009 0.00022 0.00031 2.64263 R81 2.06685 0.00006 -0.00041 0.00039 -0.00002 2.06683 R82 2.65311 0.00021 0.00016 -0.00007 0.00009 2.65320 R83 2.07063 0.00003 -0.00052 0.00048 -0.00004 2.07058 A1 1.66877 0.00004 0.00173 -0.00091 0.00083 1.66960 A2 2.73790 -0.00009 -0.00224 0.00014 -0.00212 2.73578 A3 1.52577 0.00002 -0.00156 0.00089 -0.00067 1.52510 A4 1.56035 0.00008 0.00214 0.00040 0.00259 1.56294 A5 1.53294 -0.00008 -0.00060 -0.00019 -0.00079 1.53215 A6 1.80440 -0.00006 -0.00325 0.00192 -0.00135 1.80306 A7 1.73509 0.00020 0.00067 0.00081 0.00148 1.73657 A8 1.75156 -0.00016 0.00023 0.00036 0.00059 1.75214 A9 1.88620 0.00013 -0.00149 0.00179 0.00027 1.88648 A10 2.15775 0.00000 -0.00041 0.00090 0.00049 2.15824 A11 2.19118 0.00008 0.00055 -0.00086 -0.00030 2.19088 A12 1.91707 -0.00008 0.00000 -0.00006 -0.00006 1.91701 A13 1.91567 0.00005 0.00131 -0.00117 0.00013 1.91580 A14 2.24997 -0.00014 -0.00245 0.00225 -0.00021 2.24976 A15 2.10834 0.00010 0.00042 -0.00040 -0.00000 2.10834 A16 2.12530 -0.00005 -0.00171 0.00135 -0.00038 2.12493 A17 2.24068 -0.00003 0.00209 -0.00189 0.00017 2.24085 A18 1.91716 0.00008 -0.00037 0.00059 0.00019 1.91735 A19 1.91236 0.00000 0.00164 -0.00166 -0.00003 1.91234 A20 2.25260 -0.00040 -0.00339 0.00292 -0.00046 2.25215 A21 2.11759 0.00040 0.00165 -0.00133 0.00035 2.11794 A22 2.24556 0.00029 -0.00129 0.00180 0.00044 2.24599 A23 2.15712 -0.00016 0.00056 -0.00083 -0.00034 2.15678 A24 1.88023 -0.00013 0.00112 -0.00108 0.00001 1.88024 A25 1.88353 0.00003 0.00133 -0.00114 0.00020 1.88373 A26 2.23076 0.00004 -0.00321 0.00310 -0.00010 2.23067 A27 2.16881 -0.00007 0.00182 -0.00200 -0.00016 2.16865 A28 1.87561 0.00001 0.00014 -0.00060 -0.00046 1.87515 A29 1.91278 -0.00006 -0.00359 0.00375 0.00015 1.91293 A30 1.92991 0.00010 0.00067 -0.00008 0.00059 1.93050 A31 1.86199 0.00008 -0.00182 0.00209 0.00026 1.86225 A32 1.94921 -0.00019 0.00136 -0.00236 -0.00100 1.94821 A33 1.93222 0.00006 0.00297 -0.00255 0.00043 1.93264 A34 1.95941 0.00006 0.00056 -0.00042 0.00014 1.95955 A35 2.44734 -0.00019 -0.00035 -0.00016 -0.00050 2.44684 A36 1.84593 0.00013 -0.00030 0.00030 0.00001 1.84594 A37 2.13097 0.00006 -0.00156 0.00149 -0.00007 2.13090 A38 1.87369 -0.00005 0.00011 -0.00009 0.00001 1.87370 A39 2.27833 -0.00001 0.00139 -0.00133 0.00006 2.27840 A40 1.87005 -0.00004 -0.00093 0.00081 -0.00012 1.86994 A41 2.13238 0.00005 -0.00167 0.00155 -0.00012 2.13226 A42 2.28063 -0.00001 0.00260 -0.00239 0.00021 2.28083 A43 1.92940 0.00006 -0.00039 0.00099 0.00061 1.93000 A44 1.91212 -0.00009 0.00004 -0.00030 -0.00026 1.91186 A45 1.88528 0.00004 -0.00156 0.00178 0.00021 1.88550 A46 1.95058 0.00002 0.00037 -0.00064 -0.00027 1.95031 A47 1.87626 -0.00010 0.00160 -0.00195 -0.00036 1.87591 A48 1.90867 0.00008 -0.00010 0.00018 0.00008 1.90874 A49 1.88136 0.00003 0.00036 -0.00042 -0.00006 1.88130 A50 1.96777 0.00005 0.00015 -0.00011 0.00005 1.96782 A51 1.91820 -0.00008 0.00108 -0.00086 0.00022 1.91842 A52 1.89803 -0.00003 -0.00063 0.00033 -0.00030 1.89773 A53 1.89467 -0.00001 -0.00074 0.00053 -0.00021 1.89446 A54 1.90237 0.00004 -0.00027 0.00055 0.00028 1.90266 A55 1.90344 0.00007 -0.00018 0.00023 0.00005 1.90349 A56 1.92617 -0.00005 0.00004 -0.00027 -0.00023 1.92594 A57 1.93952 -0.00006 0.00056 -0.00047 0.00009 1.93961 A58 1.88746 0.00000 -0.00062 0.00060 -0.00002 1.88744 A59 1.90199 0.00001 -0.00007 0.00012 0.00005 1.90204 A60 1.90437 0.00003 0.00024 -0.00018 0.00006 1.90443 A61 1.88990 0.00003 -0.00090 0.00065 -0.00025 1.88965 A62 1.93154 -0.00000 0.00099 -0.00075 0.00024 1.93178 A63 1.96324 -0.00007 0.00034 -0.00032 0.00002 1.96326 A64 1.89686 -0.00002 -0.00038 0.00031 -0.00007 1.89679 A65 1.87788 0.00002 -0.00033 0.00027 -0.00006 1.87781 A66 1.90260 0.00004 0.00022 -0.00011 0.00011 1.90271 A67 2.04389 0.00014 0.00214 -0.00083 0.00133 2.04522 A68 2.37667 -0.00025 -0.00212 0.00031 -0.00180 2.37488 A69 1.85378 0.00010 -0.00024 0.00034 0.00010 1.85388 A70 2.13223 0.00010 -0.00143 0.00136 -0.00007 2.13216 A71 1.87172 -0.00018 0.00025 -0.00045 -0.00020 1.87151 A72 2.27918 0.00008 0.00117 -0.00089 0.00028 2.27945 A73 1.86881 0.00001 -0.00147 0.00148 0.00001 1.86882 A74 2.13296 0.00003 -0.00130 0.00123 -0.00006 2.13290 A75 2.28138 -0.00004 0.00276 -0.00272 0.00005 2.28142 A76 1.94995 -0.00016 -0.00166 0.00194 0.00029 1.95024 A77 1.89417 0.00007 -0.00076 0.00119 0.00044 1.89461 A78 1.88174 0.00007 -0.00106 0.00075 -0.00031 1.88144 A79 1.91986 0.00002 0.00097 -0.00094 0.00003 1.91989 A80 1.88959 0.00009 0.00116 -0.00144 -0.00029 1.88930 A81 1.92841 -0.00010 0.00134 -0.00151 -0.00017 1.92824 A82 1.87145 0.00013 0.00003 0.00016 0.00019 1.87164 A83 1.93965 -0.00016 0.00068 -0.00084 -0.00015 1.93950 A84 1.96076 -0.00002 0.00068 -0.00056 0.00011 1.96087 A85 1.89184 0.00002 -0.00054 0.00040 -0.00014 1.89170 A86 1.89708 -0.00007 -0.00061 0.00036 -0.00025 1.89683 A87 1.90128 0.00010 -0.00030 0.00053 0.00023 1.90151 A88 1.90450 0.00003 -0.00020 0.00022 0.00002 1.90452 A89 1.92062 0.00002 0.00029 -0.00022 0.00007 1.92069 A90 1.94228 -0.00013 0.00010 -0.00035 -0.00025 1.94203 A91 1.90218 0.00001 -0.00004 0.00000 -0.00003 1.90215 A92 1.88808 0.00003 -0.00032 0.00024 -0.00008 1.88800 A93 1.90550 0.00005 0.00014 0.00013 0.00027 1.90577 A94 1.89853 0.00005 -0.00079 0.00053 -0.00026 1.89827 A95 1.96067 -0.00018 0.00071 -0.00079 -0.00007 1.96060 A96 1.92484 0.00005 0.00069 -0.00052 0.00017 1.92501 A97 1.88258 0.00005 -0.00042 0.00056 0.00014 1.88272 A98 1.89632 -0.00004 -0.00047 0.00036 -0.00011 1.89620 A99 1.89946 0.00008 0.00020 -0.00007 0.00013 1.89959 A100 1.91427 0.00007 -0.00121 0.00109 -0.00011 1.91416 A101 2.17330 -0.00002 0.00102 -0.00089 0.00013 2.17342 A102 2.19482 -0.00005 0.00015 -0.00014 0.00000 2.19483 A103 2.11369 0.00004 -0.00142 0.00129 -0.00014 2.11355 A104 1.88351 -0.00001 -0.00058 0.00052 -0.00005 1.88346 A105 2.28594 -0.00003 0.00198 -0.00178 0.00019 2.28612 A106 1.86317 0.00004 -0.00070 0.00065 -0.00006 1.86311 A107 2.12772 -0.00002 -0.00104 0.00097 -0.00006 2.12766 A108 2.29228 -0.00002 0.00172 -0.00160 0.00013 2.29241 A109 1.90668 0.00003 -0.00343 0.00382 0.00040 1.90708 A110 1.88274 0.00008 0.00165 -0.00105 0.00059 1.88333 A111 1.88160 -0.00008 0.00146 -0.00239 -0.00094 1.88066 A112 1.92152 -0.00007 -0.00061 0.00005 -0.00056 1.92097 A113 1.93557 0.00007 -0.00018 0.00061 0.00043 1.93600 A114 1.93433 -0.00003 0.00113 -0.00104 0.00008 1.93442 A115 1.88322 0.00012 -0.00031 0.00051 0.00020 1.88342 A116 1.94654 -0.00010 0.00071 -0.00063 0.00009 1.94663 A117 1.94091 -0.00005 -0.00056 0.00023 -0.00033 1.94058 A118 1.89243 -0.00003 -0.00036 0.00016 -0.00020 1.89223 A119 1.88686 -0.00000 0.00015 -0.00011 0.00004 1.88690 A120 1.91205 0.00007 0.00034 -0.00013 0.00020 1.91226 A121 1.89859 -0.00004 -0.00026 0.00018 -0.00009 1.89850 A122 1.93214 -0.00002 0.00053 -0.00049 0.00005 1.93219 A123 1.94432 0.00003 0.00133 -0.00094 0.00039 1.94471 A124 1.89814 0.00002 -0.00060 0.00049 -0.00012 1.89803 A125 1.88725 -0.00001 -0.00101 0.00070 -0.00031 1.88694 A126 1.90232 0.00002 -0.00006 0.00011 0.00005 1.90237 A127 1.89969 0.00002 0.00005 0.00014 0.00019 1.89988 A128 1.93888 -0.00023 -0.00003 -0.00087 -0.00091 1.93797 A129 1.92767 -0.00001 0.00028 -0.00057 -0.00028 1.92739 A130 1.88582 0.00009 -0.00027 0.00065 0.00038 1.88620 A131 1.90512 0.00004 -0.00016 0.00069 0.00053 1.90565 A132 1.90592 0.00010 0.00012 0.00001 0.00013 1.90605 A133 2.07002 -0.00022 -0.00075 0.00064 -0.00012 2.06990 A134 2.16795 0.00004 0.00096 -0.00102 -0.00007 2.16788 A135 2.04304 0.00018 -0.00053 0.00078 0.00025 2.04329 A136 2.07296 0.00001 -0.00019 0.00020 0.00001 2.07297 A137 2.12845 -0.00011 0.00043 -0.00059 -0.00016 2.12829 A138 2.08176 0.00010 -0.00024 0.00039 0.00015 2.08190 A139 2.09748 -0.00006 0.00010 -0.00022 -0.00012 2.09737 A140 2.09033 0.00002 -0.00015 0.00017 0.00002 2.09035 A141 2.09537 0.00004 0.00005 0.00005 0.00010 2.09546 A142 2.09762 0.00003 -0.00007 0.00007 -0.00001 2.09761 A143 2.08619 -0.00000 0.00007 0.00000 0.00007 2.08626 A144 2.09937 -0.00003 -0.00000 -0.00006 -0.00006 2.09931 A145 2.09490 0.00003 -0.00003 0.00008 0.00005 2.09495 A146 2.09603 -0.00002 0.00006 -0.00009 -0.00003 2.09600 A147 2.09225 -0.00001 -0.00003 0.00001 -0.00002 2.09223 A148 2.12223 -0.00006 0.00010 -0.00024 -0.00014 2.12209 A149 2.09160 0.00005 0.00098 -0.00078 0.00020 2.09180 A150 2.06934 0.00002 -0.00108 0.00102 -0.00006 2.06928 A151 3.19454 0.00006 0.00017 -0.00002 0.00016 3.19470 A152 3.14310 0.00015 0.00444 0.00050 0.00495 3.14804 D1 -0.55159 0.00005 -0.00458 0.00115 -0.00342 -0.55501 D2 -2.32720 -0.00020 -0.01316 0.00223 -0.01092 -2.33812 D3 2.58850 -0.00009 -0.00902 0.00065 -0.00837 2.58013 D4 -0.02804 0.00005 0.00529 0.00031 0.00559 -0.02246 D5 2.71875 -0.00002 0.00378 0.00036 0.00419 2.72294 D6 -0.26659 -0.00001 0.00319 -0.00110 0.00209 -0.26450 D7 2.55946 0.00001 0.00285 -0.00249 0.00035 2.55982 D8 -2.06390 -0.00026 -0.00539 0.00024 -0.00514 -2.06903 D9 0.76216 -0.00024 -0.00573 -0.00115 -0.00687 0.75529 D10 1.09946 -0.00010 -0.00114 0.00070 -0.00044 1.09901 D11 -2.35768 -0.00008 -0.00148 -0.00070 -0.00218 -2.35985 D12 1.78174 -0.00000 -0.00222 0.00053 -0.00172 1.78002 D13 -1.19381 0.00003 -0.00053 0.00214 0.00161 -1.19220 D14 -0.96465 0.00008 -0.00037 0.00053 0.00015 -0.96450 D15 2.34299 0.00011 0.00132 0.00215 0.00347 2.34646 D16 0.96730 -0.00004 0.00311 -0.00247 0.00062 0.96792 D17 -0.95503 0.00014 -0.00088 0.00364 0.00276 -0.95227 D18 0.59650 -0.00017 -0.00387 -0.00208 -0.00593 0.59057 D19 -0.55117 -0.00001 -0.00163 0.00199 0.00036 -0.55081 D20 1.46574 0.00006 -0.00559 0.00608 0.00050 1.46624 D21 -2.68268 0.00016 -0.00381 0.00534 0.00152 -2.68116 D22 2.37184 -0.00001 -0.00069 0.00187 0.00118 2.37303 D23 -1.89443 0.00006 -0.00464 0.00596 0.00132 -1.89311 D24 0.24033 0.00016 -0.00287 0.00521 0.00235 0.24268 D25 -0.45698 -0.00002 0.00150 -0.00193 -0.00044 -0.45742 D26 2.89242 0.00002 0.00178 -0.00097 0.00081 2.89322 D27 2.87329 -0.00004 0.00061 -0.00172 -0.00111 2.87218 D28 -0.06049 0.00000 0.00089 -0.00076 0.00014 -0.06036 D29 0.20749 0.00001 -0.00235 0.00108 -0.00128 0.20621 D30 -2.91504 -0.00002 0.00095 -0.00252 -0.00157 -2.91661 D31 -3.12725 0.00002 -0.00158 0.00109 -0.00049 -3.12773 D32 0.03341 -0.00001 0.00172 -0.00250 -0.00078 0.03263 D33 -2.77351 -0.00001 -0.00286 0.00506 0.00220 -2.77132 D34 0.06505 0.00001 -0.00309 0.00365 0.00055 0.06560 D35 0.51495 -0.00003 0.00314 -0.00025 0.00288 0.51782 D36 -2.92968 -0.00002 0.00291 -0.00167 0.00123 -2.92844 D37 -0.04587 -0.00001 0.00423 -0.00527 -0.00104 -0.04691 D38 3.11126 -0.00001 0.00423 -0.00382 0.00041 3.11167 D39 2.96277 -0.00001 -0.00147 -0.00019 -0.00168 2.96109 D40 -0.16329 -0.00001 -0.00146 0.00126 -0.00023 -0.16352 D41 0.18039 0.00010 -0.00642 0.00955 0.00314 0.18352 D42 -1.97671 0.00010 -0.00665 0.00989 0.00324 -1.97347 D43 2.22878 0.00003 -0.00563 0.00879 0.00317 2.23196 D44 -2.80017 0.00008 0.00014 0.00374 0.00388 -2.79630 D45 1.32591 0.00008 -0.00009 0.00408 0.00399 1.32990 D46 -0.75177 0.00001 0.00093 0.00299 0.00391 -0.74786 D47 0.73331 0.00003 0.00056 -0.00070 -0.00014 0.73317 D48 -1.31696 0.00005 0.00561 -0.00582 -0.00021 -1.31717 D49 2.85279 0.00003 0.00233 -0.00264 -0.00031 2.85247 D50 -2.41967 0.00004 -0.00691 0.00517 -0.00174 -2.42141 D51 1.81325 0.00006 -0.00187 0.00005 -0.00182 1.81143 D52 -0.30019 0.00005 -0.00514 0.00323 -0.00192 -0.30212 D53 0.15110 -0.00006 0.00053 -0.00065 -0.00011 0.15099 D54 -3.10997 -0.00012 -0.00096 -0.00178 -0.00273 -3.11270 D55 -2.98100 -0.00007 0.00677 -0.00552 0.00123 -2.97977 D56 0.04111 -0.00013 0.00528 -0.00666 -0.00139 0.03972 D57 -0.00767 0.00005 0.00360 -0.00110 0.00252 -0.00514 D58 3.12327 0.00006 0.00241 0.00003 0.00246 3.12573 D59 3.12363 0.00006 -0.00315 0.00421 0.00107 3.12470 D60 -0.02861 0.00007 -0.00434 0.00534 0.00100 -0.02761 D61 2.94957 0.00012 -0.00568 0.00396 -0.00172 2.94785 D62 -0.03819 0.00015 -0.00429 0.00554 0.00126 -0.03693 D63 -0.23023 0.00011 -0.00751 0.00173 -0.00576 -0.23599 D64 3.06519 0.00013 -0.00612 0.00331 -0.00279 3.06241 D65 0.02122 -0.00011 0.00168 -0.00233 -0.00066 0.02055 D66 -3.12856 -0.00007 0.00136 -0.00294 -0.00158 -3.13014 D67 -3.08565 -0.00008 0.00341 -0.00041 0.00303 -3.08262 D68 0.04777 -0.00004 0.00309 -0.00102 0.00212 0.04988 D69 -0.09669 0.00011 0.00264 0.00665 0.00928 -0.08742 D70 2.02309 0.00009 0.00229 0.00751 0.00979 2.03288 D71 -2.17091 0.00005 0.00286 0.00680 0.00966 -2.16125 D72 3.00275 0.00008 0.00061 0.00419 0.00481 3.00756 D73 -1.16065 0.00006 0.00026 0.00506 0.00532 -1.15533 D74 0.92854 0.00002 0.00083 0.00435 0.00519 0.93372 D75 0.16533 -0.00011 -0.00208 -0.01061 -0.01269 0.15264 D76 2.19088 -0.00008 -0.00473 -0.00828 -0.01300 2.17788 D77 -1.96806 -0.00023 -0.00248 -0.01134 -0.01381 -1.98187 D78 -3.00473 -0.00008 0.00992 -0.01623 -0.00632 -3.01105 D79 -0.97917 -0.00006 0.00726 -0.01390 -0.00664 -0.98581 D80 1.14507 -0.00021 0.00952 -0.01696 -0.00745 1.13762 D81 3.10532 -0.00007 0.00671 -0.00138 0.00533 3.11065 D82 -0.07702 0.00008 0.00584 -0.00001 0.00583 -0.07118 D83 -0.01138 -0.00009 -0.00377 0.00354 -0.00023 -0.01161 D84 3.08946 0.00006 -0.00464 0.00491 0.00027 3.08974 D85 0.02235 -0.00003 -0.00741 0.00114 -0.00627 0.01608 D86 -3.10966 0.00005 -0.00452 -0.00142 -0.00596 -3.11562 D87 3.14061 0.00000 0.00236 -0.00343 -0.00105 3.13956 D88 0.00860 0.00007 0.00524 -0.00598 -0.00074 0.00786 D89 0.00974 0.00007 0.00087 0.00022 0.00110 0.01084 D90 -3.09048 -0.00008 0.00173 -0.00115 0.00058 -3.08990 D91 3.13850 0.00003 -0.00067 -0.00262 -0.00326 3.13523 D92 0.03828 -0.00012 0.00019 -0.00399 -0.00378 0.03450 D93 -0.00417 -0.00002 0.00240 -0.00392 -0.00153 -0.00570 D94 3.13217 -0.00001 0.00047 -0.00038 0.00007 3.13224 D95 -3.13349 0.00002 0.00384 -0.00124 0.00264 -3.13085 D96 0.00285 0.00003 0.00191 0.00229 0.00424 0.00709 D97 0.00911 -0.00002 0.00407 0.00490 0.00897 0.01808 D98 2.09768 -0.00005 0.00236 0.00653 0.00887 2.10656 D99 -2.09572 -0.00008 0.00541 0.00337 0.00878 -2.08694 D100 3.13592 -0.00007 0.00230 0.00164 0.00395 3.13987 D101 -1.05869 -0.00009 0.00058 0.00327 0.00386 -1.05484 D102 1.03109 -0.00013 0.00364 0.00011 0.00376 1.03485 D103 1.13571 0.00009 -0.00353 0.00765 0.00412 1.13983 D104 -1.93290 -0.00002 0.00238 0.00082 0.00320 -1.92970 D105 -0.95202 0.00015 -0.00506 0.01002 0.00495 -0.94706 D106 2.26256 0.00004 0.00085 0.00319 0.00404 2.26659 D107 -3.02413 0.00013 -0.00562 0.01061 0.00499 -3.01914 D108 0.19044 0.00002 0.00029 0.00378 0.00408 0.19452 D109 0.00738 0.00001 -0.00358 0.00466 0.00108 0.00846 D110 3.13164 0.00001 -0.00362 0.00310 -0.00054 3.13110 D111 -3.11296 -0.00002 0.00014 0.00061 0.00076 -3.11221 D112 0.01129 -0.00002 0.00010 -0.00095 -0.00086 0.01043 D113 3.10295 0.00001 0.00158 -0.00030 0.00127 3.10422 D114 -1.08516 0.00002 0.00113 -0.00024 0.00089 -1.08427 D115 1.04096 0.00005 0.00166 -0.00022 0.00144 1.04239 D116 -1.04552 -0.00006 0.00161 -0.00043 0.00118 -1.04433 D117 1.04957 -0.00005 0.00117 -0.00037 0.00080 1.05037 D118 -3.10751 -0.00002 0.00170 -0.00035 0.00135 -3.10616 D119 1.04900 -0.00001 0.00273 -0.00184 0.00089 1.04989 D120 -3.13910 0.00000 0.00228 -0.00178 0.00051 -3.13859 D121 -1.01299 0.00003 0.00281 -0.00176 0.00106 -1.01193 D122 -3.04147 -0.00003 0.00599 -0.00235 0.00364 -3.03783 D123 -0.97043 -0.00001 0.00514 -0.00164 0.00350 -0.96693 D124 1.14466 -0.00005 0.00584 -0.00236 0.00349 1.14814 D125 1.09713 -0.00005 0.00620 -0.00297 0.00323 1.10036 D126 -3.11502 -0.00003 0.00535 -0.00226 0.00309 -3.11192 D127 -0.99993 -0.00007 0.00605 -0.00298 0.00308 -0.99685 D128 -0.97827 0.00001 0.00405 -0.00026 0.00379 -0.97448 D129 1.09277 0.00003 0.00320 0.00045 0.00365 1.09642 D130 -3.07533 -0.00001 0.00391 -0.00027 0.00364 -3.07169 D131 -2.99587 -0.00003 -0.00102 0.00227 0.00126 -2.99461 D132 -0.91849 -0.00003 -0.00146 0.00261 0.00116 -0.91733 D133 1.21439 -0.00003 -0.00022 0.00170 0.00149 1.21587 D134 -0.91350 0.00001 -0.00144 0.00334 0.00190 -0.91160 D135 1.16389 -0.00000 -0.00188 0.00368 0.00180 1.16568 D136 -2.98642 0.00000 -0.00064 0.00277 0.00213 -2.98430 D137 1.20744 0.00002 -0.00009 0.00149 0.00140 1.20884 D138 -2.99837 0.00001 -0.00053 0.00183 0.00130 -2.99707 D139 -0.86549 0.00001 0.00071 0.00092 0.00163 -0.86386 D140 0.00440 0.00002 0.00160 -0.00181 -0.00020 0.00420 D141 -3.12806 -0.00003 0.00195 -0.00116 0.00082 -3.12724 D142 3.13412 0.00003 0.00026 -0.00054 -0.00028 3.13384 D143 0.00166 -0.00002 0.00061 0.00012 0.00074 0.00240 D144 -3.04591 -0.00003 -0.00004 0.00054 0.00051 -3.04540 D145 -0.98122 -0.00001 -0.00029 0.00065 0.00036 -0.98086 D146 1.15410 -0.00001 0.00030 0.00033 0.00063 1.15473 D147 1.13242 -0.00003 0.00135 -0.00161 -0.00026 1.13216 D148 -3.08608 -0.00002 0.00109 -0.00150 -0.00040 -3.08648 D149 -0.95076 -0.00002 0.00168 -0.00182 -0.00014 -0.95090 D150 -0.97636 0.00003 -0.00159 0.00170 0.00012 -0.97624 D151 1.08833 0.00004 -0.00184 0.00181 -0.00003 1.08830 D152 -3.05954 0.00004 -0.00126 0.00149 0.00024 -3.05930 D153 3.11894 0.00005 0.00261 -0.00235 0.00026 3.11920 D154 -1.07788 0.00008 0.00262 -0.00235 0.00028 -1.07761 D155 1.03672 0.00007 0.00306 -0.00257 0.00050 1.03722 D156 -1.02609 -0.00008 0.00069 0.00023 0.00091 -1.02518 D157 1.06027 -0.00005 0.00070 0.00024 0.00093 1.06120 D158 -3.10831 -0.00006 0.00114 0.00002 0.00115 -3.10716 D159 1.05918 -0.00003 0.00357 -0.00311 0.00047 1.05964 D160 -3.13765 0.00001 0.00358 -0.00310 0.00048 -3.13717 D161 -1.02305 -0.00001 0.00402 -0.00332 0.00071 -1.02234 D162 3.09758 -0.00005 0.00483 0.00013 0.00496 3.10253 D163 -1.10273 -0.00006 0.00423 0.00068 0.00491 -1.09782 D164 1.01952 -0.00005 0.00547 -0.00032 0.00515 1.02467 D165 0.98521 0.00005 0.00677 -0.00181 0.00496 0.99017 D166 3.06810 0.00004 0.00617 -0.00126 0.00491 3.07301 D167 -1.09284 0.00004 0.00741 -0.00226 0.00515 -1.08769 D168 -1.11824 0.00003 0.00405 0.00116 0.00521 -1.11304 D169 0.96464 0.00002 0.00345 0.00171 0.00516 0.96980 D170 3.08689 0.00002 0.00469 0.00071 0.00540 3.09228 D171 -0.00268 -0.00003 -0.00465 0.00603 0.00138 -0.00130 D172 -3.13833 -0.00005 -0.00245 0.00202 -0.00042 -3.13875 D173 -3.13341 0.00005 -0.00137 0.00310 0.00174 -3.13167 D174 0.01412 0.00003 0.00083 -0.00090 -0.00006 0.01406 D175 -3.12281 0.00003 -0.00192 0.00057 -0.00135 -3.12416 D176 -1.04619 0.00001 -0.00214 0.00072 -0.00142 -1.04760 D177 1.09382 -0.00001 -0.00160 0.00027 -0.00133 1.09249 D178 1.09589 -0.00004 -0.00150 -0.00048 -0.00198 1.09391 D179 -3.11067 -0.00006 -0.00172 -0.00033 -0.00205 -3.11272 D180 -0.97066 -0.00008 -0.00118 -0.00079 -0.00196 -0.97262 D181 -1.05130 0.00000 -0.00239 0.00039 -0.00200 -1.05330 D182 1.02533 -0.00003 -0.00261 0.00054 -0.00206 1.02326 D183 -3.11785 -0.00004 -0.00206 0.00009 -0.00198 -3.11983 D184 -3.13859 -0.00004 0.00050 -0.00218 -0.00168 -3.14026 D185 -1.05389 -0.00005 -0.00009 -0.00176 -0.00185 -1.05573 D186 1.06593 -0.00001 0.00111 -0.00259 -0.00148 1.06445 D187 -1.05943 0.00001 -0.00301 0.00185 -0.00116 -1.06059 D188 1.02527 -0.00000 -0.00359 0.00226 -0.00133 1.02394 D189 -3.13810 0.00003 -0.00240 0.00143 -0.00096 -3.13906 D190 1.08849 0.00003 -0.00289 0.00194 -0.00094 1.08755 D191 -3.10999 0.00002 -0.00347 0.00236 -0.00111 -3.11110 D192 -0.99018 0.00005 -0.00228 0.00153 -0.00075 -0.99092 D193 3.09100 0.00002 -0.00389 0.00018 -0.00371 3.08729 D194 -1.11788 0.00001 -0.00421 0.00054 -0.00367 -1.12155 D195 0.99976 -0.00004 -0.00389 -0.00042 -0.00431 0.99545 D196 1.00440 -0.00001 -0.00051 -0.00336 -0.00387 1.00053 D197 3.07871 -0.00003 -0.00083 -0.00300 -0.00383 3.07488 D198 -1.08684 -0.00007 -0.00051 -0.00396 -0.00447 -1.09131 D199 -1.13538 0.00005 -0.00039 -0.00312 -0.00351 -1.13889 D200 0.93893 0.00003 -0.00071 -0.00276 -0.00347 0.93546 D201 3.05656 -0.00001 -0.00039 -0.00372 -0.00411 3.05245 D202 0.04696 -0.00004 0.00314 -0.00321 -0.00007 0.04689 D203 -3.08802 -0.00006 0.00346 -0.00342 0.00003 -3.08799 D204 3.12080 0.00006 -0.00230 0.00306 0.00076 3.12157 D205 -0.01419 0.00004 -0.00198 0.00284 0.00087 -0.01332 D206 3.08304 0.00006 -0.00393 0.00396 0.00003 3.08307 D207 -0.05196 0.00005 -0.00292 0.00302 0.00011 -0.05185 D208 0.01339 -0.00003 0.00191 -0.00277 -0.00086 0.01253 D209 -3.12161 -0.00005 0.00292 -0.00371 -0.00078 -3.12239 D210 -3.13930 -0.00001 0.00049 -0.00081 -0.00032 -3.13962 D211 0.00516 -0.00001 0.00076 -0.00111 -0.00035 0.00481 D212 0.00893 -0.00003 0.00081 -0.00103 -0.00022 0.00871 D213 -3.12979 -0.00003 0.00109 -0.00133 -0.00024 -3.13004 D214 -3.14094 0.00001 -0.00053 0.00070 0.00017 -3.14077 D215 0.00516 -0.00002 0.00058 -0.00080 -0.00022 0.00495 D216 0.00352 0.00000 -0.00026 0.00040 0.00014 0.00366 D217 -3.13356 -0.00002 0.00086 -0.00110 -0.00024 -3.13380 D218 3.13298 0.00003 -0.00140 0.00169 0.00029 3.13327 D219 -0.00591 0.00002 -0.00064 0.00086 0.00022 -0.00569 D220 -0.00410 0.00000 -0.00028 0.00018 -0.00010 -0.00420 D221 3.14020 -0.00000 0.00048 -0.00064 -0.00016 3.14004 D222 -0.00366 0.00001 -0.00066 0.00099 0.00033 -0.00332 D223 3.13142 0.00002 -0.00165 0.00191 0.00026 3.13168 D224 3.14064 0.00000 0.00010 0.00017 0.00027 3.14090 D225 -0.00747 0.00002 -0.00089 0.00108 0.00019 -0.00728 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.051328 0.001800 NO RMS Displacement 0.011091 0.001200 NO Predicted change in Energy=-1.792623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS4 Framework group C1[X(C27H39BN6NiS4)] Deg. of freedom 228 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 -0.963918 -0.729633 0.041762 2 16 0 -2.013339 0.362270 -1.606597 3 16 0 -3.986234 0.291504 -1.039477 4 16 0 -3.832978 1.123837 0.816812 5 16 0 -2.393618 -0.110744 1.663158 6 7 0 1.475843 -0.236537 1.190426 7 7 0 0.523175 -1.602841 2.602198 8 7 0 1.483497 -0.668924 -1.290025 9 7 0 0.259938 -2.145927 -2.327559 10 7 0 1.092109 1.684839 -0.471594 11 7 0 -0.174485 3.459941 -0.270560 12 5 0 1.904060 0.356217 -0.189506 13 6 0 0.378527 -1.040130 1.364821 14 6 0 2.252783 -0.241979 2.343698 15 1 0 3.165216 0.339809 2.427012 16 6 0 1.660437 -1.084827 3.226809 17 1 0 1.949875 -1.374075 4.230463 18 6 0 -0.237072 -2.741831 3.213523 19 6 0 -1.103744 -3.437919 2.159707 20 1 0 -1.609311 -4.286394 2.646858 21 1 0 -1.865035 -2.773448 1.729673 22 1 0 -0.467115 -3.828111 1.347627 23 6 0 -1.077822 -2.225257 4.391021 24 1 0 -1.548430 -3.081599 4.900175 25 1 0 -0.436288 -1.702437 5.120113 26 1 0 -1.863805 -1.538653 4.045670 27 6 0 0.786088 -3.776911 3.730104 28 1 0 0.237420 -4.679158 4.040476 29 1 0 1.496729 -4.052345 2.934238 30 1 0 1.348641 -3.413114 4.602923 31 6 0 0.280352 -1.309689 -1.251647 32 6 0 2.193223 -1.065237 -2.415813 33 1 0 3.174545 -0.664844 -2.650944 34 6 0 1.436067 -1.988871 -3.064558 35 1 0 1.628864 -2.550437 -3.971722 36 6 0 -0.777342 -3.151894 -2.720707 37 6 0 -1.881315 -3.272369 -1.663227 38 1 0 -2.544090 -4.095240 -1.975458 39 1 0 -1.460627 -3.520618 -0.677257 40 1 0 -2.477834 -2.354049 -1.575588 41 6 0 -1.384066 -2.727879 -4.068496 42 1 0 -2.132699 -3.474417 -4.378042 43 1 0 -1.875623 -1.747281 -3.969459 44 1 0 -0.612579 -2.668822 -4.853351 45 6 0 -0.081007 -4.520834 -2.849604 46 1 0 -0.837303 -5.280661 -3.099139 47 1 0 0.681025 -4.529310 -3.643586 48 1 0 0.396152 -4.798572 -1.895187 49 6 0 0.289467 2.362827 0.351696 50 1 0 0.026659 2.044023 1.355958 51 6 0 1.133581 2.364929 -1.673278 52 1 0 1.730602 1.999467 -2.504921 53 6 0 0.346483 3.474392 -1.555349 54 1 0 0.109117 4.262597 -2.261200 55 6 0 -1.107075 4.498605 0.272849 56 6 0 -1.467958 4.146790 1.719127 57 1 0 -2.165731 4.911876 2.089287 58 1 0 -1.961683 3.164470 1.785084 59 1 0 -0.575332 4.155447 2.365862 60 6 0 -0.384412 5.854307 0.224561 61 1 0 -1.057468 6.628910 0.622560 62 1 0 0.529818 5.830342 0.838274 63 1 0 -0.116417 6.130796 -0.807292 64 6 0 -2.360681 4.515072 -0.617523 65 1 0 -3.083297 5.233738 -0.201254 66 1 0 -2.113508 4.833898 -1.642588 67 1 0 -2.822245 3.515402 -0.650263 68 6 0 3.501677 0.642197 -0.217547 69 6 0 4.387056 -0.456266 -0.135007 70 1 0 3.968661 -1.470791 -0.099595 71 6 0 5.773785 -0.286594 -0.089474 72 1 0 6.432390 -1.157594 -0.027553 73 6 0 6.318839 1.005950 -0.120019 74 1 0 7.402605 1.146508 -0.085526 75 6 0 5.466184 2.112150 -0.189819 76 1 0 5.881997 3.123610 -0.206181 77 6 0 4.075191 1.926999 -0.235815 78 1 0 3.430175 2.811596 -0.280697 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0865621 0.0812252 0.0670369 Standard basis: def2TZVPP (5D, 7F) There are 2081 symmetry adapted cartesian basis functions of A symmetry. There are 1832 symmetry adapted basis functions of A symmetry. 1832 basis functions, 2803 primitive gaussians, 2081 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6840.3946518540 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 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= 78. 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= 232903 NPrTT= 650294 LenC2= 180377 LenP2D= 346003. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 110 by ecpmxn. NBasis= 1832 RedAO= T EigKep= 6.38D-06 NBF= 1832 NBsUse= 1832 1.00D-06 EigRej= -1.00D+00 NBFU= 1832 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999837 -0.001743 0.000277 -0.017986 Ang= -2.07 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= 71179923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 506. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 4513 1164. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 506. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 561 49. Error on total polarization charges = 0.02421 SCF Done: E(RMN15L) = -4506.15107056 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 232903 NPrTT= 650294 LenC2= 180377 LenP2D= 346003. 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 -0.000183868 -0.000045261 0.000247677 2 16 0.000049205 -0.000113730 0.000264594 3 16 0.000090403 0.000008931 -0.000068474 4 16 -0.000197600 0.000173533 0.000022644 5 16 0.000133939 -0.000190605 -0.000109082 6 7 0.000229020 -0.000228057 -0.000176249 7 7 -0.000162737 0.000026250 0.000028048 8 7 -0.000297989 -0.000082264 0.000217416 9 7 0.000060274 -0.000399627 0.000048258 10 7 0.000007766 0.000552925 0.000262777 11 7 0.000182782 0.000344402 0.000032902 12 5 0.000136419 0.000004096 -0.000018843 13 6 0.000056367 -0.000036707 -0.000031100 14 6 -0.000030990 0.000119176 -0.000116261 15 1 -0.000051513 0.000066902 -0.000050931 16 6 0.000135740 -0.000140009 0.000141832 17 1 -0.000000239 0.000111997 -0.000035565 18 6 -0.000031225 0.000061844 -0.000125209 19 6 0.000084514 -0.000071209 -0.000174855 20 1 0.000005964 -0.000007575 0.000064413 21 1 -0.000019001 0.000018637 0.000080701 22 1 0.000003691 -0.000008611 -0.000008778 23 6 -0.000066312 -0.000036332 0.000065270 24 1 -0.000051278 -0.000036733 0.000002555 25 1 0.000020970 0.000027453 0.000037674 26 1 0.000043162 0.000038801 -0.000059502 27 6 0.000039144 0.000105160 0.000002362 28 1 0.000000566 -0.000017921 0.000071060 29 1 -0.000008348 -0.000039042 -0.000000154 30 1 -0.000017620 -0.000092329 -0.000003712 31 6 0.000071669 0.000253971 -0.000145074 32 6 0.000156119 0.000161350 -0.000232882 33 1 0.000097049 0.000034299 -0.000010897 34 6 -0.000221917 -0.000068438 0.000208277 35 1 0.000146557 -0.000025568 0.000053833 36 6 -0.000002675 0.000220925 -0.000086907 37 6 -0.000001377 0.000124338 -0.000168256 38 1 -0.000035403 -0.000063816 0.000024458 39 1 0.000079082 0.000056270 0.000010613 40 1 0.000039315 -0.000089638 0.000019009 41 6 -0.000170911 -0.000050800 -0.000068387 42 1 0.000017560 0.000022152 0.000000159 43 1 0.000131736 0.000066235 0.000098523 44 1 0.000004561 0.000025550 -0.000017159 45 6 0.000090349 0.000030648 0.000134789 46 1 0.000009307 -0.000071706 0.000135002 47 1 -0.000028439 -0.000006941 -0.000124503 48 1 -0.000010068 -0.000017973 -0.000003463 49 6 -0.000148732 -0.000554384 -0.000106321 50 1 -0.000059209 0.000217769 0.000005967 51 6 0.000084856 -0.000183537 -0.000027706 52 1 0.000088769 -0.000017391 -0.000055016 53 6 -0.000178706 0.000047779 0.000057224 54 1 0.000010215 -0.000009548 -0.000070645 55 6 0.000018447 -0.000126630 0.000019115 56 6 0.000009252 0.000085980 0.000004488 57 1 -0.000078880 0.000010106 0.000009103 58 1 -0.000040562 -0.000073917 -0.000073977 59 1 0.000063658 -0.000039685 0.000018331 60 6 0.000065295 -0.000002061 -0.000028739 61 1 -0.000015874 -0.000035344 0.000034758 62 1 -0.000006042 0.000006895 0.000011638 63 1 -0.000064314 -0.000008869 0.000009204 64 6 -0.000133214 -0.000055947 0.000099870 65 1 -0.000026846 -0.000005881 -0.000042322 66 1 0.000121525 0.000031285 -0.000073000 67 1 -0.000116203 0.000075353 -0.000295335 68 6 -0.000162066 -0.000047961 0.000047929 69 6 -0.000016377 -0.000128435 0.000166287 70 1 -0.000010271 -0.000061258 0.000081156 71 6 0.000055940 -0.000055633 0.000106401 72 1 0.000011860 -0.000009075 0.000053908 73 6 0.000084535 0.000138355 -0.000034467 74 1 0.000025930 0.000062929 -0.000040547 75 6 0.000007865 0.000011027 -0.000110496 76 1 -0.000001617 0.000018674 -0.000059294 77 6 -0.000084158 0.000043250 -0.000141124 78 1 -0.000038795 -0.000048799 -0.000004992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554384 RMS 0.000114781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000561738 RMS 0.000113509 Search for a local minimum. Step number 16 out of a maximum of 468 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 9 10 11 12 13 14 15 16 DE= -1.53D-05 DEPred=-1.79D-05 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 5.33D-02 DXNew= 8.4853D-01 1.5991D-01 Trust test= 8.54D-01 RLast= 5.33D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 -1 1 -1 1 0 0 1 -1 0 0 1 0 Eigenvalues --- 0.00288 0.00323 0.00340 0.00359 0.00394 Eigenvalues --- 0.00431 0.00444 0.00456 0.00470 0.00533 Eigenvalues --- 0.00590 0.00715 0.00949 0.01190 0.01254 Eigenvalues --- 0.01277 0.01389 0.01507 0.01579 0.01640 Eigenvalues --- 0.01902 0.01954 0.02089 0.02135 0.02206 Eigenvalues --- 0.02219 0.02244 0.02246 0.02280 0.02283 Eigenvalues --- 0.02297 0.02312 0.02470 0.02480 0.02513 Eigenvalues --- 0.02524 0.02563 0.02592 0.02598 0.02685 Eigenvalues --- 0.02915 0.03232 0.03344 0.03740 0.04084 Eigenvalues --- 0.04317 0.04548 0.04768 0.04829 0.05029 Eigenvalues --- 0.05271 0.05304 0.05398 0.05410 0.05493 Eigenvalues --- 0.05523 0.05526 0.05557 0.05582 0.05614 Eigenvalues --- 0.05627 0.05671 0.05729 0.05772 0.05815 Eigenvalues --- 0.05820 0.05854 0.05864 0.05869 0.05930 Eigenvalues --- 0.05982 0.05993 0.06091 0.06356 0.06497 Eigenvalues --- 0.07380 0.07956 0.09864 0.10469 0.12235 Eigenvalues --- 0.12960 0.13290 0.13701 0.14355 0.14953 Eigenvalues --- 0.15238 0.15360 0.15503 0.15636 0.15814 Eigenvalues --- 0.15871 0.15900 0.15983 0.15984 0.15995 Eigenvalues --- 0.15998 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 --- 0.16028 0.16053 0.16087 0.16154 0.16405 Eigenvalues --- 0.16567 0.16708 0.16909 0.17436 0.18343 Eigenvalues --- 0.20170 0.21326 0.21978 0.22002 0.22051 Eigenvalues --- 0.22810 0.22864 0.22959 0.22983 0.23357 Eigenvalues --- 0.23517 0.23827 0.24306 0.24487 0.24657 Eigenvalues --- 0.25411 0.25780 0.26191 0.27070 0.27765 Eigenvalues --- 0.28764 0.29153 0.29238 0.29297 0.29667 Eigenvalues --- 0.29912 0.29983 0.30092 0.30380 0.30575 Eigenvalues --- 0.30746 0.31166 0.31227 0.32742 0.33233 Eigenvalues --- 0.33966 0.36851 0.40410 0.40757 0.42114 Eigenvalues --- 0.42277 0.44190 0.44346 0.44838 0.46443 Eigenvalues --- 0.46659 0.47434 0.47944 0.48360 0.48723 Eigenvalues --- 0.49068 0.50261 0.50550 0.51054 0.51196 Eigenvalues --- 0.51263 0.51284 0.51298 0.51309 0.51328 Eigenvalues --- 0.51338 0.51347 0.51350 0.51356 0.51379 Eigenvalues --- 0.51387 0.51392 0.51400 0.51403 0.51440 Eigenvalues --- 0.51451 0.51465 0.51476 0.51503 0.51524 Eigenvalues --- 0.51546 0.51696 0.51717 0.52139 0.52547 Eigenvalues --- 0.53419 0.54133 0.56070 0.56562 0.57207 Eigenvalues --- 0.57559 0.57615 0.57630 0.57639 0.57667 Eigenvalues --- 0.57679 0.57702 0.57723 0.57744 0.57785 Eigenvalues --- 0.57852 0.58118 0.71324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.65923783D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89177 -0.05016 0.17577 -0.05964 -0.07240 RFO-DIIS coefs: 0.03190 0.03540 0.04736 Iteration 1 RMS(Cart)= 0.01129819 RMS(Int)= 0.00002672 Iteration 2 RMS(Cart)= 0.00005165 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23004 -0.00009 -0.00079 -0.00022 -0.00101 4.22903 R2 4.24915 -0.00008 0.00090 -0.00112 -0.00022 4.24893 R3 3.60985 -0.00006 -0.00050 0.00011 -0.00040 3.60944 R4 3.56432 0.00014 0.00010 0.00025 0.00035 3.56466 R5 3.88151 -0.00002 0.00056 -0.00056 -0.00001 3.88150 R6 3.85526 0.00013 -0.00005 0.00033 0.00027 3.85553 R7 3.92420 -0.00008 -0.00116 0.00021 -0.00094 3.92325 R8 2.95121 -0.00023 -0.00033 -0.00048 -0.00080 2.95041 R9 2.59125 0.00015 -0.00018 0.00007 -0.00011 2.59114 R10 2.62781 0.00013 0.00041 -0.00013 0.00028 2.62808 R11 2.58324 0.00002 -0.00020 0.00010 -0.00010 2.58314 R12 2.64011 0.00001 0.00004 -0.00001 0.00002 2.64013 R13 2.83395 -0.00004 -0.00056 0.00032 -0.00024 2.83371 R14 2.95120 0.00008 -0.00035 0.00039 0.00004 2.95124 R15 2.57697 0.00001 0.00016 -0.00032 -0.00016 2.57681 R16 2.62405 0.00022 0.00044 -0.00008 0.00036 2.62441 R17 2.57537 0.00021 -0.00008 0.00041 0.00032 2.57569 R18 2.63961 -0.00008 -0.00013 -0.00004 -0.00017 2.63944 R19 2.82985 -0.00024 -0.00047 0.00010 -0.00036 2.82949 R20 2.99035 0.00021 -0.00029 0.00024 -0.00005 2.99031 R21 2.52242 0.00038 -0.00003 0.00029 0.00026 2.52268 R22 2.61048 0.00023 0.00042 -0.00008 0.00034 2.61083 R23 2.53964 0.00014 -0.00001 0.00000 -0.00001 2.53962 R24 2.62005 -0.00009 0.00015 -0.00022 -0.00006 2.61999 R25 2.83071 0.00034 -0.00014 0.00063 0.00049 2.83120 R26 3.06750 -0.00015 0.00002 -0.00037 -0.00036 3.06715 R27 2.05098 0.00006 -0.00008 0.00021 0.00013 2.05111 R28 2.56415 0.00006 0.00013 0.00008 0.00021 2.56436 R29 2.04820 0.00006 -0.00006 0.00018 0.00012 2.04833 R30 2.89455 0.00007 0.00013 -0.00003 0.00009 2.89464 R31 2.90318 0.00005 -0.00024 0.00025 0.00002 2.90320 R32 2.91845 0.00004 -0.00039 0.00044 0.00005 2.91850 R33 2.08112 0.00006 0.00016 -0.00008 0.00008 2.08120 R34 2.07527 -0.00006 -0.00002 -0.00006 -0.00007 2.07520 R35 2.08472 0.00001 -0.00010 -0.00002 -0.00012 2.08460 R36 2.08216 0.00003 0.00006 -0.00006 -0.00000 2.08216 R37 2.08426 0.00002 0.00010 -0.00009 0.00001 2.08427 R38 2.07738 -0.00001 0.00002 -0.00001 0.00000 2.07738 R39 2.07991 0.00007 0.00018 -0.00007 0.00011 2.08002 R40 2.08237 -0.00000 0.00006 -0.00007 -0.00001 2.08236 R41 2.07924 -0.00008 -0.00001 -0.00014 -0.00015 2.07909 R42 2.05154 0.00009 -0.00009 0.00022 0.00013 2.05167 R43 2.56840 0.00017 0.00015 0.00015 0.00030 2.56870 R44 2.04883 0.00014 -0.00005 0.00023 0.00017 2.04900 R45 2.89784 -0.00012 -0.00007 -0.00018 -0.00025 2.89759 R46 2.90578 -0.00006 -0.00033 0.00021 -0.00013 2.90565 R47 2.91257 0.00014 -0.00016 0.00037 0.00021 2.91278 R48 2.08203 0.00006 0.00013 -0.00006 0.00007 2.08210 R49 2.07934 0.00003 0.00004 -0.00003 0.00001 2.07935 R50 2.07597 -0.00003 0.00012 -0.00006 0.00006 2.07603 R51 2.08178 -0.00002 0.00008 -0.00010 -0.00002 2.08176 R52 2.08128 -0.00017 -0.00014 -0.00017 -0.00031 2.08097 R53 2.08271 0.00001 0.00019 -0.00011 0.00009 2.08280 R54 2.08006 0.00014 0.00019 -0.00002 0.00017 2.08023 R55 2.07970 0.00001 0.00006 -0.00010 -0.00004 2.07966 R56 2.08362 -0.00001 -0.00004 -0.00002 -0.00006 2.08356 R57 2.05211 0.00012 0.00002 0.00018 0.00020 2.05231 R58 2.05418 0.00009 -0.00007 0.00021 0.00014 2.05433 R59 2.58025 0.00011 0.00012 0.00018 0.00030 2.58055 R60 2.04914 0.00007 -0.00007 0.00020 0.00014 2.04928 R61 2.89426 0.00001 -0.00040 0.00033 -0.00007 2.89419 R62 2.90459 -0.00005 -0.00005 -0.00000 -0.00006 2.90453 R63 2.90585 0.00005 -0.00070 0.00048 -0.00022 2.90563 R64 2.07806 0.00006 0.00013 -0.00007 0.00006 2.07813 R65 2.08133 -0.00002 0.00004 -0.00009 -0.00005 2.08128 R66 2.08309 -0.00003 -0.00001 -0.00003 -0.00004 2.08305 R67 2.07992 0.00000 0.00008 -0.00008 -0.00000 2.07991 R68 2.08130 0.00001 0.00005 -0.00005 -0.00000 2.08130 R69 2.08126 -0.00005 -0.00003 -0.00005 -0.00007 2.08119 R70 2.08036 0.00004 0.00007 -0.00005 0.00002 2.08038 R71 2.08171 0.00011 0.00006 0.00002 0.00008 2.08179 R72 2.08166 -0.00029 0.00001 -0.00019 -0.00018 2.08148 R73 2.67069 0.00010 0.00034 -0.00014 0.00021 2.67090 R74 2.65906 0.00017 0.00030 -0.00003 0.00028 2.65934 R75 2.07489 0.00010 0.00007 0.00009 0.00016 2.07505 R76 2.64148 0.00012 0.00018 0.00004 0.00022 2.64171 R77 2.06684 0.00004 -0.00005 0.00015 0.00009 2.06694 R78 2.65147 0.00029 0.00038 0.00005 0.00043 2.65191 R79 2.06620 0.00007 -0.00001 0.00013 0.00013 2.06633 R80 2.64263 0.00020 0.00028 0.00009 0.00037 2.64300 R81 2.06683 0.00006 -0.00001 0.00013 0.00012 2.06694 R82 2.65320 0.00013 0.00029 -0.00004 0.00025 2.65346 R83 2.07058 0.00004 -0.00001 0.00012 0.00011 2.07069 A1 1.66960 -0.00010 -0.00033 -0.00018 -0.00052 1.66909 A2 2.73578 0.00011 0.00148 -0.00028 0.00121 2.73699 A3 1.52510 0.00017 0.00063 -0.00064 0.00001 1.52511 A4 1.56294 0.00010 -0.00140 0.00058 -0.00085 1.56209 A5 1.53215 -0.00020 0.00085 -0.00072 0.00014 1.53229 A6 1.80306 0.00006 0.00090 0.00056 0.00147 1.80453 A7 1.73657 0.00009 -0.00045 0.00005 -0.00040 1.73617 A8 1.75214 -0.00019 -0.00059 -0.00044 -0.00101 1.75113 A9 1.88648 0.00022 -0.00006 0.00046 0.00043 1.88691 A10 2.15824 0.00010 -0.00044 0.00048 0.00005 2.15829 A11 2.19088 -0.00008 0.00029 -0.00007 0.00022 2.19110 A12 1.91701 -0.00003 -0.00012 0.00010 -0.00002 1.91699 A13 1.91580 0.00007 0.00007 -0.00005 0.00003 1.91582 A14 2.24976 -0.00033 -0.00008 -0.00070 -0.00078 2.24898 A15 2.10834 0.00025 0.00006 0.00067 0.00074 2.10907 A16 2.12493 0.00020 0.00057 0.00006 0.00062 2.12555 A17 2.24085 -0.00021 -0.00064 -0.00008 -0.00071 2.24015 A18 1.91735 0.00001 0.00008 0.00004 0.00011 1.91746 A19 1.91234 0.00002 0.00026 -0.00036 -0.00011 1.91223 A20 2.25215 0.00002 0.00007 -0.00012 -0.00003 2.25212 A21 2.11794 -0.00004 -0.00025 0.00035 0.00011 2.11805 A22 2.24599 0.00038 0.00010 -0.00007 0.00005 2.24605 A23 2.15678 -0.00019 -0.00031 0.00050 0.00021 2.15699 A24 1.88024 -0.00020 0.00008 -0.00041 -0.00032 1.87993 A25 1.88373 -0.00003 0.00026 -0.00047 -0.00020 1.88353 A26 2.23067 0.00023 -0.00049 0.00061 0.00014 2.23081 A27 2.16865 -0.00019 0.00024 -0.00016 0.00009 2.16875 A28 1.87515 -0.00025 0.00080 -0.00079 0.00001 1.87516 A29 1.91293 0.00008 -0.00040 -0.00081 -0.00121 1.91172 A30 1.93050 0.00013 -0.00033 0.00003 -0.00030 1.93020 A31 1.86225 0.00056 -0.00015 0.00213 0.00198 1.86423 A32 1.94821 -0.00010 -0.00003 -0.00050 -0.00052 1.94769 A33 1.93264 -0.00040 0.00012 -0.00003 0.00009 1.93273 A34 1.95955 0.00020 0.00007 0.00033 0.00039 1.95994 A35 2.44684 -0.00014 0.00028 -0.00064 -0.00035 2.44648 A36 1.84594 -0.00003 0.00013 -0.00001 0.00012 1.84606 A37 2.13090 0.00003 -0.00024 0.00055 0.00031 2.13121 A38 1.87370 -0.00000 -0.00006 -0.00008 -0.00014 1.87356 A39 2.27840 -0.00003 0.00029 -0.00046 -0.00017 2.27823 A40 1.86994 -0.00001 -0.00009 0.00012 0.00003 1.86997 A41 2.13226 0.00011 -0.00037 0.00083 0.00046 2.13272 A42 2.28083 -0.00010 0.00046 -0.00092 -0.00046 2.28037 A43 1.93000 -0.00009 0.00041 -0.00092 -0.00051 1.92950 A44 1.91186 0.00003 0.00006 -0.00001 0.00005 1.91190 A45 1.88550 0.00005 -0.00028 0.00062 0.00034 1.88584 A46 1.95031 0.00005 0.00054 -0.00024 0.00030 1.95061 A47 1.87591 -0.00002 -0.00055 0.00010 -0.00046 1.87545 A48 1.90874 -0.00002 -0.00022 0.00051 0.00029 1.90903 A49 1.88130 -0.00001 0.00025 -0.00027 -0.00002 1.88128 A50 1.96782 0.00003 0.00051 -0.00009 0.00042 1.96824 A51 1.91842 0.00001 -0.00033 0.00004 -0.00030 1.91812 A52 1.89773 -0.00002 -0.00018 0.00006 -0.00012 1.89761 A53 1.89446 -0.00001 -0.00030 0.00017 -0.00013 1.89433 A54 1.90266 0.00000 0.00002 0.00011 0.00013 1.90278 A55 1.90349 0.00007 0.00029 0.00012 0.00041 1.90390 A56 1.92594 -0.00004 -0.00026 -0.00004 -0.00030 1.92565 A57 1.93961 -0.00006 0.00002 -0.00029 -0.00027 1.93934 A58 1.88744 -0.00001 -0.00008 0.00017 0.00009 1.88753 A59 1.90204 0.00001 0.00001 0.00013 0.00013 1.90217 A60 1.90443 0.00003 0.00002 -0.00007 -0.00005 1.90438 A61 1.88965 0.00004 -0.00020 0.00022 0.00002 1.88968 A62 1.93178 -0.00003 0.00014 -0.00023 -0.00010 1.93168 A63 1.96326 -0.00004 0.00004 -0.00010 -0.00005 1.96321 A64 1.89679 -0.00001 -0.00024 0.00009 -0.00015 1.89664 A65 1.87781 -0.00000 -0.00004 0.00007 0.00003 1.87784 A66 1.90271 0.00005 0.00029 -0.00005 0.00024 1.90295 A67 2.04522 0.00005 -0.00092 0.00010 -0.00081 2.04441 A68 2.37488 -0.00003 0.00149 -0.00061 0.00090 2.37577 A69 1.85388 -0.00001 -0.00019 0.00026 0.00008 1.85396 A70 2.13216 0.00009 -0.00002 0.00053 0.00051 2.13266 A71 1.87151 -0.00007 -0.00021 -0.00008 -0.00030 1.87122 A72 2.27945 -0.00002 0.00023 -0.00046 -0.00023 2.27922 A73 1.86882 0.00005 0.00002 0.00023 0.00025 1.86907 A74 2.13290 0.00001 -0.00047 0.00067 0.00020 2.13310 A75 2.28142 -0.00006 0.00044 -0.00089 -0.00045 2.28098 A76 1.95024 -0.00006 0.00033 -0.00085 -0.00052 1.94972 A77 1.89461 0.00000 -0.00008 0.00017 0.00009 1.89471 A78 1.88144 0.00003 -0.00034 0.00058 0.00025 1.88168 A79 1.91989 0.00003 0.00098 -0.00045 0.00052 1.92041 A80 1.88930 0.00004 -0.00028 0.00039 0.00011 1.88941 A81 1.92824 -0.00004 -0.00066 0.00018 -0.00047 1.92777 A82 1.87164 0.00005 0.00041 0.00000 0.00041 1.87205 A83 1.93950 -0.00013 -0.00060 -0.00022 -0.00082 1.93868 A84 1.96087 0.00001 0.00026 -0.00020 0.00006 1.96093 A85 1.89170 0.00003 -0.00008 0.00027 0.00019 1.89189 A86 1.89683 -0.00005 -0.00049 0.00011 -0.00039 1.89645 A87 1.90151 0.00009 0.00048 0.00007 0.00055 1.90206 A88 1.90452 0.00001 0.00015 -0.00004 0.00011 1.90463 A89 1.92069 -0.00003 0.00050 -0.00026 0.00024 1.92093 A90 1.94203 -0.00002 -0.00098 0.00023 -0.00075 1.94128 A91 1.90215 0.00004 0.00024 0.00011 0.00036 1.90251 A92 1.88800 0.00001 -0.00004 0.00014 0.00010 1.88810 A93 1.90577 -0.00000 0.00014 -0.00018 -0.00004 1.90573 A94 1.89827 0.00013 -0.00029 0.00049 0.00021 1.89848 A95 1.96060 -0.00020 -0.00024 -0.00050 -0.00074 1.95986 A96 1.92501 0.00001 0.00051 -0.00022 0.00029 1.92531 A97 1.88272 0.00004 -0.00029 0.00032 0.00003 1.88274 A98 1.89620 -0.00005 -0.00022 0.00008 -0.00014 1.89606 A99 1.89959 0.00008 0.00050 -0.00015 0.00035 1.89994 A100 1.91416 0.00007 -0.00013 0.00049 0.00035 1.91451 A101 2.17342 -0.00003 0.00019 -0.00024 -0.00006 2.17337 A102 2.19483 -0.00003 -0.00003 -0.00004 -0.00007 2.19475 A103 2.11355 0.00004 -0.00024 0.00059 0.00035 2.11390 A104 1.88346 0.00003 -0.00006 0.00001 -0.00005 1.88340 A105 2.28612 -0.00007 0.00029 -0.00061 -0.00032 2.28581 A106 1.86311 0.00012 -0.00016 0.00034 0.00018 1.86330 A107 2.12766 -0.00006 -0.00035 0.00038 0.00003 2.12769 A108 2.29241 -0.00006 0.00050 -0.00071 -0.00021 2.29220 A109 1.90708 -0.00009 -0.00029 0.00041 0.00012 1.90720 A110 1.88333 -0.00008 0.00027 -0.00051 -0.00024 1.88310 A111 1.88066 0.00027 0.00046 0.00074 0.00120 1.88186 A112 1.92097 0.00010 -0.00018 -0.00017 -0.00035 1.92062 A113 1.93600 0.00002 -0.00008 0.00015 0.00008 1.93608 A114 1.93442 -0.00022 -0.00017 -0.00061 -0.00077 1.93364 A115 1.88342 0.00009 0.00029 0.00018 0.00047 1.88389 A116 1.94663 -0.00006 -0.00011 -0.00027 -0.00039 1.94625 A117 1.94058 -0.00005 -0.00017 -0.00000 -0.00018 1.94041 A118 1.89223 -0.00004 -0.00026 -0.00001 -0.00027 1.89196 A119 1.88690 0.00001 0.00006 0.00012 0.00018 1.88709 A120 1.91226 0.00006 0.00019 0.00001 0.00020 1.91246 A121 1.89850 -0.00009 -0.00020 -0.00018 -0.00038 1.89812 A122 1.93219 0.00001 -0.00001 -0.00001 -0.00002 1.93216 A123 1.94471 0.00002 0.00021 -0.00015 0.00006 1.94478 A124 1.89803 0.00003 -0.00003 0.00014 0.00010 1.89813 A125 1.88694 0.00001 -0.00020 0.00014 -0.00005 1.88689 A126 1.90237 0.00002 0.00022 0.00008 0.00029 1.90267 A127 1.89988 -0.00001 0.00007 -0.00010 -0.00003 1.89985 A128 1.93797 -0.00015 -0.00027 -0.00031 -0.00058 1.93739 A129 1.92739 0.00020 0.00020 0.00036 0.00056 1.92795 A130 1.88620 0.00004 0.00005 0.00006 0.00011 1.88631 A131 1.90565 -0.00008 -0.00002 -0.00015 -0.00016 1.90548 A132 1.90605 0.00001 -0.00003 0.00012 0.00009 1.90614 A133 2.06990 -0.00020 -0.00046 0.00002 -0.00044 2.06946 A134 2.16788 0.00008 0.00035 -0.00014 0.00021 2.16809 A135 2.04329 0.00012 0.00010 0.00022 0.00032 2.04361 A136 2.07297 0.00002 0.00003 0.00003 0.00006 2.07303 A137 2.12829 -0.00007 -0.00011 -0.00016 -0.00027 2.12802 A138 2.08190 0.00006 0.00008 0.00013 0.00021 2.08212 A139 2.09737 -0.00004 -0.00015 -0.00008 -0.00024 2.09713 A140 2.09035 0.00002 0.00007 0.00005 0.00012 2.09047 A141 2.09546 0.00003 0.00008 0.00004 0.00012 2.09558 A142 2.09761 0.00004 0.00009 0.00007 0.00016 2.09778 A143 2.08626 -0.00000 -0.00000 0.00001 0.00000 2.08626 A144 2.09931 -0.00004 -0.00009 -0.00007 -0.00017 2.09914 A145 2.09495 0.00002 0.00010 0.00001 0.00010 2.09505 A146 2.09600 -0.00002 -0.00002 -0.00004 -0.00006 2.09594 A147 2.09223 0.00000 -0.00008 0.00004 -0.00004 2.09219 A148 2.12209 -0.00004 -0.00004 -0.00007 -0.00011 2.12198 A149 2.09180 -0.00003 0.00028 -0.00034 -0.00006 2.09174 A150 2.06928 0.00007 -0.00024 0.00041 0.00017 2.06945 A151 3.19470 0.00007 0.00030 -0.00082 -0.00051 3.19419 A152 3.14804 -0.00010 -0.00067 -0.00234 -0.00301 3.14503 D1 -0.55501 0.00011 0.00279 0.00090 0.00368 -0.55133 D2 -2.33812 0.00002 0.00645 -0.00002 0.00642 -2.33169 D3 2.58013 0.00020 0.00346 0.00323 0.00670 2.58683 D4 -0.02246 -0.00012 -0.00387 -0.00107 -0.00494 -0.02739 D5 2.72294 -0.00000 -0.00273 -0.00126 -0.00401 2.71893 D6 -0.26450 0.00001 -0.00278 0.00251 -0.00026 -0.26476 D7 2.55982 0.00013 -0.00031 0.00093 0.00062 2.56044 D8 -2.06903 -0.00003 0.00073 0.00174 0.00246 -2.06657 D9 0.75529 0.00009 0.00320 0.00016 0.00335 0.75864 D10 1.09901 -0.00009 0.00017 -0.00072 -0.00056 1.09846 D11 -2.35985 0.00003 0.00264 -0.00230 0.00033 -2.35952 D12 1.78002 0.00019 0.00193 -0.00139 0.00053 1.78055 D13 -1.19220 0.00005 -0.00177 0.00085 -0.00092 -1.19312 D14 -0.96450 0.00007 0.00071 -0.00140 -0.00067 -0.96517 D15 2.34646 -0.00007 -0.00299 0.00085 -0.00212 2.34434 D16 0.96792 -0.00002 -0.00094 -0.00056 -0.00149 0.96644 D17 -0.95227 0.00008 -0.00133 0.00027 -0.00106 -0.95333 D18 0.59057 0.00003 0.00366 0.00063 0.00429 0.59486 D19 -0.55081 -0.00002 0.00097 -0.00176 -0.00079 -0.55160 D20 1.46624 0.00055 0.00102 -0.00009 0.00093 1.46717 D21 -2.68116 0.00019 0.00068 -0.00066 0.00003 -2.68113 D22 2.37303 -0.00005 -0.00071 0.00151 0.00080 2.37383 D23 -1.89311 0.00052 -0.00066 0.00318 0.00253 -1.89059 D24 0.24268 0.00016 -0.00099 0.00261 0.00162 0.24430 D25 -0.45742 0.00007 -0.00051 0.00203 0.00152 -0.45590 D26 2.89322 0.00002 -0.00216 0.00321 0.00104 2.89427 D27 2.87218 0.00011 0.00088 -0.00077 0.00012 2.87230 D28 -0.06036 0.00006 -0.00077 0.00042 -0.00036 -0.06071 D29 0.20621 0.00002 0.00174 -0.00171 0.00003 0.20624 D30 -2.91661 -0.00001 0.00203 -0.00223 -0.00021 -2.91682 D31 -3.12773 0.00001 0.00021 0.00123 0.00144 -3.12629 D32 0.03263 -0.00003 0.00050 0.00070 0.00120 0.03383 D33 -2.77132 -0.00022 -0.00160 0.00010 -0.00150 -2.77282 D34 0.06560 -0.00007 0.00076 -0.00137 -0.00061 0.06499 D35 0.51782 -0.00015 -0.00209 0.00065 -0.00145 0.51638 D36 -2.92844 -0.00001 0.00026 -0.00082 -0.00056 -2.92900 D37 -0.04691 0.00006 -0.00046 0.00182 0.00137 -0.04554 D38 3.11167 0.00003 -0.00072 0.00029 -0.00043 3.11124 D39 2.96109 -0.00005 -0.00002 0.00120 0.00118 2.96227 D40 -0.16352 -0.00008 -0.00028 -0.00034 -0.00062 -0.16414 D41 0.18352 -0.00005 0.00081 -0.00066 0.00015 0.18367 D42 -1.97347 -0.00007 -0.00019 0.00028 0.00009 -1.97338 D43 2.23196 -0.00010 0.00021 -0.00069 -0.00048 2.23148 D44 -2.79630 0.00004 0.00027 0.00001 0.00028 -2.79602 D45 1.32990 0.00002 -0.00073 0.00095 0.00022 1.33011 D46 -0.74786 -0.00001 -0.00034 -0.00002 -0.00035 -0.74821 D47 0.73317 -0.00007 -0.00041 -0.00062 -0.00102 0.73216 D48 -1.31717 -0.00032 -0.00026 -0.00036 -0.00063 -1.31780 D49 2.85247 -0.00013 -0.00030 -0.00140 -0.00170 2.85077 D50 -2.42141 0.00007 0.00173 0.00133 0.00307 -2.41834 D51 1.81143 -0.00019 0.00187 0.00158 0.00346 1.81489 D52 -0.30212 0.00000 0.00183 0.00055 0.00238 -0.29973 D53 0.15099 0.00004 -0.00031 0.00196 0.00163 0.15262 D54 -3.11270 0.00014 0.00252 0.00025 0.00278 -3.10992 D55 -2.97977 -0.00007 -0.00208 0.00033 -0.00177 -2.98154 D56 0.03972 0.00003 0.00074 -0.00137 -0.00062 0.03911 D57 -0.00514 -0.00008 -0.00204 -0.00059 -0.00264 -0.00778 D58 3.12573 -0.00015 -0.00197 -0.00203 -0.00401 3.12172 D59 3.12470 0.00004 -0.00011 0.00117 0.00106 3.12576 D60 -0.02761 -0.00003 -0.00004 -0.00026 -0.00032 -0.02793 D61 2.94785 0.00011 0.00221 0.00040 0.00259 2.95044 D62 -0.03693 -0.00002 -0.00116 0.00248 0.00131 -0.03562 D63 -0.23599 0.00004 0.00521 -0.00328 0.00192 -0.23407 D64 3.06241 -0.00009 0.00184 -0.00120 0.00064 3.06305 D65 0.02055 0.00000 0.00115 -0.00268 -0.00153 0.01902 D66 -3.13014 -0.00005 0.00141 -0.00258 -0.00117 -3.13131 D67 -3.08262 0.00006 -0.00159 0.00068 -0.00092 -3.08353 D68 0.04988 0.00002 -0.00134 0.00078 -0.00056 0.04932 D69 -0.08742 0.00003 -0.00444 0.00258 -0.00186 -0.08928 D70 2.03288 0.00002 -0.00306 0.00159 -0.00148 2.03141 D71 -2.16125 -0.00000 -0.00408 0.00223 -0.00185 -2.16310 D72 3.00756 -0.00005 -0.00112 -0.00150 -0.00261 3.00495 D73 -1.15533 -0.00005 0.00026 -0.00249 -0.00222 -1.15755 D74 0.93372 -0.00008 -0.00076 -0.00185 -0.00260 0.93112 D75 0.15264 0.00007 0.00691 -0.00237 0.00454 0.15718 D76 2.17788 0.00012 0.00757 -0.00255 0.00502 2.18290 D77 -1.98187 0.00011 0.00752 -0.00184 0.00568 -1.97619 D78 -3.01105 -0.00011 0.00234 -0.00115 0.00119 -3.00986 D79 -0.98581 -0.00006 0.00301 -0.00134 0.00167 -0.98414 D80 1.13762 -0.00007 0.00295 -0.00062 0.00233 1.13995 D81 3.11065 -0.00044 -0.00331 -0.00231 -0.00562 3.10503 D82 -0.07118 -0.00004 -0.00251 0.00299 0.00048 -0.07070 D83 -0.01161 -0.00028 0.00069 -0.00338 -0.00270 -0.01431 D84 3.08974 0.00012 0.00149 0.00192 0.00341 3.09315 D85 0.01608 0.00017 0.00409 -0.00107 0.00302 0.01910 D86 -3.11562 0.00036 0.00449 0.00006 0.00455 -3.11107 D87 3.13956 0.00002 0.00035 -0.00007 0.00028 3.13984 D88 0.00786 0.00021 0.00075 0.00106 0.00181 0.00967 D89 0.01084 0.00024 -0.00184 0.00437 0.00253 0.01337 D90 -3.08990 -0.00017 -0.00266 -0.00101 -0.00367 -3.09356 D91 3.13523 0.00033 0.00232 0.00297 0.00529 3.14052 D92 0.03450 -0.00008 0.00149 -0.00241 -0.00091 0.03359 D93 -0.00570 -0.00010 0.00225 -0.00360 -0.00135 -0.00704 D94 3.13224 -0.00001 0.00093 -0.00077 0.00015 3.13239 D95 -3.13085 -0.00019 -0.00173 -0.00227 -0.00398 -3.13483 D96 0.00709 -0.00010 -0.00305 0.00056 -0.00248 0.00460 D97 0.01808 -0.00016 -0.00711 -0.00231 -0.00943 0.00865 D98 2.10656 -0.00015 -0.00733 -0.00259 -0.00992 2.09664 D99 -2.08694 -0.00030 -0.00712 -0.00318 -0.01030 -2.09724 D100 3.13987 -0.00006 -0.00233 -0.00393 -0.00626 3.13362 D101 -1.05484 -0.00004 -0.00255 -0.00420 -0.00675 -1.06158 D102 1.03485 -0.00020 -0.00234 -0.00480 -0.00713 1.02772 D103 1.13983 -0.00004 -0.00002 0.00023 0.00021 1.14004 D104 -1.92970 -0.00008 0.00007 -0.00140 -0.00133 -1.93104 D105 -0.94706 0.00025 -0.00080 0.00154 0.00074 -0.94632 D106 2.26659 0.00021 -0.00071 -0.00010 -0.00080 2.26579 D107 -3.01914 -0.00012 -0.00067 -0.00080 -0.00147 -3.02061 D108 0.19452 -0.00016 -0.00058 -0.00243 -0.00301 0.19151 D109 0.00846 -0.00002 -0.00003 -0.00150 -0.00154 0.00693 D110 3.13110 0.00001 0.00026 0.00023 0.00048 3.13158 D111 -3.11221 -0.00006 0.00030 -0.00211 -0.00181 -3.11401 D112 0.01043 -0.00003 0.00059 -0.00037 0.00021 0.01064 D113 3.10422 -0.00002 -0.00226 -0.00017 -0.00243 3.10179 D114 -1.08427 -0.00003 -0.00199 -0.00033 -0.00233 -1.08660 D115 1.04239 -0.00001 -0.00185 -0.00023 -0.00209 1.04031 D116 -1.04433 -0.00002 -0.00152 -0.00100 -0.00252 -1.04685 D117 1.05037 -0.00003 -0.00125 -0.00117 -0.00242 1.04794 D118 -3.10616 -0.00000 -0.00111 -0.00107 -0.00218 -3.10834 D119 1.04989 -0.00003 -0.00182 -0.00046 -0.00228 1.04761 D120 -3.13859 -0.00004 -0.00156 -0.00063 -0.00219 -3.14078 D121 -1.01193 -0.00001 -0.00142 -0.00053 -0.00195 -1.01388 D122 -3.03783 -0.00007 -0.00388 -0.00325 -0.00713 -3.04496 D123 -0.96693 -0.00006 -0.00397 -0.00298 -0.00695 -0.97388 D124 1.14814 -0.00010 -0.00410 -0.00330 -0.00739 1.14075 D125 1.10036 -0.00001 -0.00482 -0.00190 -0.00672 1.09364 D126 -3.11192 -0.00000 -0.00490 -0.00164 -0.00654 -3.11846 D127 -0.99685 -0.00004 -0.00503 -0.00195 -0.00698 -1.00383 D128 -0.97448 -0.00001 -0.00432 -0.00220 -0.00652 -0.98100 D129 1.09642 0.00001 -0.00441 -0.00194 -0.00634 1.09008 D130 -3.07169 -0.00003 -0.00454 -0.00225 -0.00679 -3.07848 D131 -2.99461 0.00005 -0.00298 0.00095 -0.00204 -2.99665 D132 -0.91733 0.00004 -0.00332 0.00106 -0.00226 -0.91959 D133 1.21587 0.00005 -0.00282 0.00077 -0.00206 1.21382 D134 -0.91160 -0.00004 -0.00295 0.00025 -0.00270 -0.91430 D135 1.16568 -0.00004 -0.00329 0.00036 -0.00293 1.16275 D136 -2.98430 -0.00003 -0.00279 0.00007 -0.00273 -2.98702 D137 1.20884 -0.00000 -0.00276 0.00031 -0.00245 1.20639 D138 -2.99707 -0.00001 -0.00311 0.00043 -0.00268 -2.99975 D139 -0.86386 -0.00000 -0.00260 0.00013 -0.00247 -0.86633 D140 0.00420 0.00001 -0.00066 0.00175 0.00110 0.00530 D141 -3.12724 0.00007 -0.00094 0.00163 0.00070 -3.12654 D142 3.13384 -0.00006 -0.00058 0.00016 -0.00042 3.13342 D143 0.00240 -0.00001 -0.00086 0.00004 -0.00083 0.00158 D144 -3.04540 -0.00001 0.00032 0.00016 0.00047 -3.04492 D145 -0.98086 -0.00001 0.00013 0.00036 0.00049 -0.98037 D146 1.15473 0.00001 0.00050 0.00014 0.00065 1.15537 D147 1.13216 0.00001 -0.00046 0.00081 0.00035 1.13251 D148 -3.08648 0.00001 -0.00065 0.00101 0.00036 -3.08612 D149 -0.95090 0.00003 -0.00028 0.00080 0.00052 -0.95038 D150 -0.97624 0.00001 -0.00008 0.00062 0.00054 -0.97570 D151 1.08830 0.00001 -0.00026 0.00082 0.00056 1.08886 D152 -3.05930 0.00003 0.00011 0.00060 0.00071 -3.05859 D153 3.11920 0.00002 -0.00268 0.00153 -0.00114 3.11806 D154 -1.07761 0.00005 -0.00198 0.00149 -0.00049 -1.07810 D155 1.03722 0.00001 -0.00212 0.00124 -0.00088 1.03634 D156 -1.02518 -0.00004 -0.00170 0.00030 -0.00140 -1.02657 D157 1.06120 -0.00001 -0.00101 0.00026 -0.00075 1.06045 D158 -3.10716 -0.00005 -0.00114 0.00001 -0.00114 -3.10830 D159 1.05964 0.00001 -0.00184 0.00062 -0.00122 1.05842 D160 -3.13717 0.00004 -0.00115 0.00057 -0.00058 -3.13774 D161 -1.02234 -0.00000 -0.00128 0.00032 -0.00096 -1.02330 D162 3.10253 -0.00001 -0.00265 0.00100 -0.00165 3.10088 D163 -1.09782 -0.00000 -0.00336 0.00142 -0.00194 -1.09975 D164 1.02467 -0.00004 -0.00252 0.00073 -0.00178 1.02288 D165 0.99017 0.00003 -0.00269 0.00146 -0.00123 0.98894 D166 3.07301 0.00004 -0.00340 0.00188 -0.00152 3.07149 D167 -1.08769 -0.00000 -0.00256 0.00119 -0.00137 -1.08906 D168 -1.11304 -0.00001 -0.00332 0.00166 -0.00166 -1.11470 D169 0.96980 -0.00000 -0.00402 0.00208 -0.00195 0.96785 D170 3.09228 -0.00004 -0.00318 0.00139 -0.00179 3.09049 D171 -0.00130 -0.00007 -0.00183 0.00155 -0.00028 -0.00157 D172 -3.13875 -0.00017 -0.00032 -0.00165 -0.00197 -3.14072 D173 -3.13167 0.00015 -0.00137 0.00283 0.00146 -3.13021 D174 0.01406 0.00004 0.00014 -0.00037 -0.00024 0.01383 D175 -3.12416 -0.00014 -0.00077 -0.00267 -0.00344 -3.12761 D176 -1.04760 -0.00017 -0.00097 -0.00274 -0.00371 -1.05131 D177 1.09249 -0.00018 -0.00093 -0.00293 -0.00386 1.08863 D178 1.09391 -0.00004 -0.00082 -0.00220 -0.00302 1.09089 D179 -3.11272 -0.00007 -0.00102 -0.00226 -0.00328 -3.11600 D180 -0.97262 -0.00008 -0.00098 -0.00245 -0.00343 -0.97605 D181 -1.05330 0.00015 -0.00044 -0.00141 -0.00185 -1.05515 D182 1.02326 0.00012 -0.00064 -0.00147 -0.00211 1.02115 D183 -3.11983 0.00011 -0.00060 -0.00166 -0.00226 -3.12209 D184 -3.14026 0.00008 0.00184 0.00016 0.00200 -3.13826 D185 -1.05573 0.00007 0.00167 0.00021 0.00188 -1.05386 D186 1.06445 0.00011 0.00208 0.00019 0.00228 1.06672 D187 -1.06059 -0.00001 0.00155 0.00025 0.00180 -1.05878 D188 1.02394 -0.00003 0.00138 0.00030 0.00168 1.02562 D189 -3.13906 0.00001 0.00179 0.00029 0.00208 -3.13698 D190 1.08755 -0.00007 0.00122 -0.00009 0.00113 1.08868 D191 -3.11110 -0.00008 0.00104 -0.00004 0.00101 -3.11010 D192 -0.99092 -0.00004 0.00146 -0.00005 0.00141 -0.98952 D193 3.08729 0.00009 0.00248 0.00210 0.00458 3.09187 D194 -1.12155 0.00004 0.00242 0.00193 0.00435 -1.11720 D195 0.99545 0.00008 0.00234 0.00212 0.00446 0.99991 D196 1.00053 0.00002 0.00260 0.00104 0.00364 1.00417 D197 3.07488 -0.00003 0.00254 0.00087 0.00341 3.07829 D198 -1.09131 0.00000 0.00246 0.00106 0.00352 -1.08779 D199 -1.13889 0.00003 0.00299 0.00158 0.00457 -1.13432 D200 0.93546 -0.00002 0.00293 0.00141 0.00434 0.93980 D201 3.05245 0.00002 0.00285 0.00160 0.00445 3.05690 D202 0.04689 -0.00003 0.00025 -0.00114 -0.00089 0.04600 D203 -3.08799 -0.00004 0.00017 -0.00131 -0.00114 -3.08913 D204 3.12157 0.00001 0.00018 0.00036 0.00054 3.12211 D205 -0.01332 -0.00000 0.00010 0.00019 0.00029 -0.01303 D206 3.08307 0.00004 -0.00017 0.00151 0.00134 3.08441 D207 -0.05185 0.00002 -0.00005 0.00091 0.00086 -0.05099 D208 0.01253 0.00001 -0.00005 -0.00010 -0.00015 0.01238 D209 -3.12239 -0.00001 0.00006 -0.00069 -0.00063 -3.12302 D210 -3.13962 0.00000 -0.00011 -0.00005 -0.00016 -3.13979 D211 0.00481 0.00000 -0.00005 -0.00009 -0.00014 0.00468 D212 0.00871 -0.00001 -0.00019 -0.00022 -0.00041 0.00830 D213 -3.13004 -0.00001 -0.00013 -0.00026 -0.00039 -3.13042 D214 -3.14077 0.00000 -0.00012 0.00024 0.00011 -3.14066 D215 0.00495 -0.00001 -0.00005 -0.00012 -0.00017 0.00478 D216 0.00366 0.00000 -0.00006 0.00020 0.00014 0.00380 D217 -3.13380 -0.00001 0.00001 -0.00016 -0.00015 -3.13395 D218 3.13327 0.00001 -0.00001 0.00039 0.00037 3.13364 D219 -0.00569 0.00001 0.00010 0.00021 0.00031 -0.00538 D220 -0.00420 0.00000 0.00005 0.00003 0.00009 -0.00411 D221 3.14004 0.00001 0.00017 -0.00014 0.00003 3.14006 D222 -0.00332 -0.00001 -0.00004 -0.00010 -0.00015 -0.00347 D223 3.13168 0.00001 -0.00016 0.00048 0.00033 3.13201 D224 3.14090 -0.00001 0.00007 -0.00028 -0.00021 3.14070 D225 -0.00728 0.00001 -0.00004 0.00031 0.00027 -0.00701 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.066357 0.001800 NO RMS Displacement 0.011293 0.001200 NO Predicted change in Energy=-1.584528D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS4 Framework group C1[X(C27H39BN6NiS4)] Deg. of freedom 228 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 -0.989622 -0.702033 0.041076 2 16 0 -2.002911 0.407547 -1.617331 3 16 0 -3.976828 0.413266 -1.049401 4 16 0 -3.792122 1.257511 0.798786 5 16 0 -2.399511 -0.022092 1.655188 6 7 0 1.461895 -0.276640 1.192047 7 7 0 0.463723 -1.602579 2.610865 8 7 0 1.460727 -0.724793 -1.285301 9 7 0 0.196839 -2.173412 -2.314753 10 7 0 1.141534 1.646148 -0.479476 11 7 0 -0.060418 3.466772 -0.284686 12 5 0 1.910637 0.293800 -0.190288 13 6 0 0.339580 -1.044152 1.369387 14 6 0 2.235671 -0.298096 2.347434 15 1 0 3.165129 0.256374 2.429710 16 6 0 1.615751 -1.116885 3.234414 17 1 0 1.894014 -1.407708 4.240840 18 6 0 -0.334292 -2.712440 3.227295 19 6 0 -1.219905 -3.386693 2.174957 20 1 0 -1.752122 -4.217016 2.665083 21 1 0 -1.959765 -2.701630 1.739959 22 1 0 -0.593731 -3.800188 1.366370 23 6 0 -1.161027 -2.161527 4.399148 24 1 0 -1.666287 -2.997940 4.908221 25 1 0 -0.503771 -1.661189 5.130020 26 1 0 -1.918590 -1.446604 4.047795 27 6 0 0.653277 -3.777234 3.752752 28 1 0 0.074494 -4.658360 4.069242 29 1 0 1.354829 -4.082301 2.959641 30 1 0 1.226840 -3.425867 4.623395 31 6 0 0.239050 -1.329187 -1.245516 32 6 0 2.162181 -1.151820 -2.405263 33 1 0 3.156167 -0.783737 -2.640317 34 6 0 1.379914 -2.058631 -3.048253 35 1 0 1.559414 -2.634064 -3.949547 36 6 0 -0.869004 -3.150646 -2.703209 37 6 0 -1.977732 -3.230288 -1.647036 38 1 0 -2.664407 -4.035412 -1.953970 39 1 0 -1.565412 -3.483462 -0.658778 40 1 0 -2.547031 -2.294088 -1.567501 41 6 0 -1.459783 -2.718598 -4.055446 42 1 0 -2.228851 -3.445288 -4.362077 43 1 0 -1.922526 -1.723455 -3.964848 44 1 0 -0.684366 -2.687680 -4.838102 45 6 0 -0.213778 -4.540824 -2.821189 46 1 0 -0.992223 -5.279822 -3.065504 47 1 0 0.547694 -4.577417 -3.614878 48 1 0 0.254593 -4.825622 -1.864537 49 6 0 0.364035 2.355922 0.341373 50 1 0 0.094584 2.053182 1.348954 51 6 0 1.204098 2.318254 -1.684942 52 1 0 1.786404 1.928340 -2.516013 53 6 0 0.457564 3.455972 -1.570682 54 1 0 0.248083 4.249353 -2.279665 55 6 0 -0.949918 4.543657 0.257282 56 6 0 -1.328212 4.207100 1.702700 57 1 0 -1.991241 5.002354 2.073238 58 1 0 -1.866093 3.248136 1.766560 59 1 0 -0.436814 4.174414 2.350320 60 6 0 -0.170472 5.867578 0.211380 61 1 0 -0.810662 6.669134 0.610231 62 1 0 0.741486 5.804041 0.825650 63 1 0 0.109382 6.134156 -0.819892 64 6 0 -2.199934 4.615056 -0.635221 65 1 0 -2.889711 5.366926 -0.221867 66 1 0 -1.936236 4.920069 -1.660417 67 1 0 -2.706836 3.637667 -0.666877 68 6 0 3.516369 0.528879 -0.216775 69 6 0 4.365942 -0.597018 -0.126122 70 1 0 3.915132 -1.597431 -0.084876 71 6 0 5.757452 -0.471347 -0.080106 72 1 0 6.387694 -1.362669 -0.011651 73 6 0 6.343737 0.803063 -0.118551 74 1 0 7.431468 0.909260 -0.083844 75 6 0 5.526902 1.935656 -0.196856 76 1 0 5.974842 2.933242 -0.219769 77 6 0 4.130606 1.794739 -0.243073 78 1 0 3.514068 2.699104 -0.295028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0863934 0.0813180 0.0669782 Standard basis: def2TZVPP (5D, 7F) There are 2081 symmetry adapted cartesian basis functions of A symmetry. There are 1832 symmetry adapted basis functions of A symmetry. 1832 basis functions, 2803 primitive gaussians, 2081 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6838.7775183666 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 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= 78. 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= 232903 NPrTT= 650294 LenC2= 180327 LenP2D= 345910. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 110 by ecpmxn. NBasis= 1832 RedAO= T EigKep= 6.38D-06 NBF= 1832 NBsUse= 1832 1.00D-06 EigRej= -1.00D+00 NBFU= 1832 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999862 0.002787 0.000924 0.016366 Ang= 1.91 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= 72000603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 837. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 2241 658. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 837. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3650 3127. Error on total polarization charges = 0.02422 SCF Done: E(RMN15L) = -4506.15107623 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 232903 NPrTT= 650294 LenC2= 180327 LenP2D= 345910. 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 -0.000269947 0.000008208 0.000030963 2 16 0.000098034 0.000134767 -0.000035667 3 16 0.000058315 -0.000063590 -0.000003528 4 16 -0.000017266 0.000000697 -0.000033316 5 16 0.000070280 -0.000078025 -0.000002736 6 7 0.000052150 -0.000032258 0.000075345 7 7 -0.000050940 0.000060324 0.000053308 8 7 -0.000138175 -0.000013726 -0.000009830 9 7 0.000046024 -0.000105854 0.000021288 10 7 -0.000012270 0.000098474 0.000135974 11 7 -0.000081534 -0.000086287 0.000035732 12 5 0.000017902 -0.000031374 -0.000083314 13 6 0.000153705 -0.000003927 -0.000065719 14 6 -0.000010192 0.000021181 0.000014080 15 1 0.000004874 0.000020594 -0.000013742 16 6 -0.000000746 -0.000074523 0.000007686 17 1 -0.000018640 0.000033139 0.000015304 18 6 -0.000003699 -0.000004746 -0.000070578 19 6 0.000022116 -0.000046578 -0.000036345 20 1 -0.000000228 -0.000011706 0.000043450 21 1 -0.000014055 0.000021385 0.000031705 22 1 -0.000001310 0.000012094 -0.000006535 23 6 -0.000016337 0.000001763 0.000029933 24 1 -0.000014236 -0.000016225 -0.000003592 25 1 0.000003880 0.000024386 0.000006459 26 1 0.000021026 0.000028950 -0.000000063 27 6 0.000004231 0.000074324 -0.000012697 28 1 0.000002416 -0.000003237 0.000042078 29 1 -0.000006084 -0.000014345 -0.000004130 30 1 0.000003646 -0.000018845 -0.000026901 31 6 0.000046015 0.000093411 -0.000064885 32 6 0.000117489 0.000015556 -0.000016542 33 1 0.000010970 -0.000008438 -0.000004395 34 6 -0.000130800 -0.000009955 -0.000032344 35 1 0.000053060 -0.000017156 -0.000002603 36 6 -0.000026472 0.000113787 0.000040095 37 6 -0.000019355 0.000040607 -0.000046872 38 1 -0.000003824 -0.000036050 0.000018349 39 1 0.000020744 -0.000037480 -0.000022431 40 1 -0.000026502 -0.000017043 -0.000029620 41 6 -0.000047787 0.000001621 -0.000035760 42 1 0.000002416 0.000014219 -0.000008564 43 1 0.000044391 0.000026869 0.000015327 44 1 -0.000000934 -0.000021795 -0.000017949 45 6 0.000068818 -0.000007688 0.000098995 46 1 0.000006303 -0.000037622 0.000072283 47 1 -0.000004564 0.000003875 -0.000047341 48 1 -0.000007217 -0.000004365 -0.000013587 49 6 -0.000025519 -0.000094884 -0.000029126 50 1 -0.000033677 0.000055208 -0.000020670 51 6 -0.000051527 -0.000070972 -0.000082471 52 1 0.000028947 -0.000019848 0.000000404 53 6 0.000071442 0.000123194 -0.000032754 54 1 0.000009221 -0.000026203 -0.000036449 55 6 -0.000047304 -0.000073562 0.000022529 56 6 0.000008602 0.000043207 0.000047548 57 1 -0.000013428 0.000010444 -0.000014659 58 1 0.000054957 -0.000016189 0.000030142 59 1 -0.000040218 -0.000015061 0.000004049 60 6 0.000064353 0.000042863 -0.000054973 61 1 -0.000016705 -0.000010073 0.000000920 62 1 -0.000006606 -0.000000448 -0.000002694 63 1 0.000008523 -0.000003840 0.000010892 64 6 0.000031817 0.000014099 0.000034197 65 1 0.000006866 0.000007013 0.000003085 66 1 -0.000011384 -0.000017122 -0.000015347 67 1 0.000001817 -0.000029094 0.000097667 68 6 -0.000042717 -0.000003908 -0.000067736 69 6 -0.000023682 0.000011932 0.000044959 70 1 -0.000008290 -0.000022141 0.000027644 71 6 0.000025213 0.000021738 -0.000025491 72 1 0.000006725 0.000002374 0.000011358 73 6 0.000002330 0.000012519 -0.000024953 74 1 0.000006420 0.000025557 -0.000007237 75 6 0.000015014 -0.000010788 0.000008826 76 1 0.000004560 0.000008963 -0.000018462 77 6 -0.000025396 -0.000024103 0.000038993 78 1 -0.000006046 0.000011725 0.000013045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269947 RMS 0.000046700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238869 RMS 0.000055398 Search for a local minimum. Step number 17 out of a maximum of 468 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 9 10 11 12 13 14 15 16 17 DE= -5.67D-06 DEPred=-1.58D-05 R= 3.58D-01 Trust test= 3.58D-01 RLast= 4.37D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 -1 1 -1 1 0 0 1 -1 0 0 1 0 Eigenvalues --- 0.00294 0.00325 0.00338 0.00363 0.00406 Eigenvalues --- 0.00416 0.00434 0.00454 0.00478 0.00531 Eigenvalues --- 0.00594 0.00692 0.00946 0.01197 0.01237 Eigenvalues --- 0.01287 0.01375 0.01521 0.01599 0.01644 Eigenvalues --- 0.01868 0.01973 0.02114 0.02135 0.02216 Eigenvalues --- 0.02221 0.02245 0.02260 0.02281 0.02283 Eigenvalues --- 0.02324 0.02361 0.02441 0.02480 0.02513 Eigenvalues --- 0.02523 0.02576 0.02590 0.02598 0.02673 Eigenvalues --- 0.02928 0.03229 0.03310 0.03726 0.04185 Eigenvalues --- 0.04264 0.04673 0.04815 0.04866 0.05071 Eigenvalues --- 0.05271 0.05374 0.05399 0.05466 0.05518 Eigenvalues --- 0.05528 0.05533 0.05563 0.05606 0.05617 Eigenvalues --- 0.05630 0.05716 0.05746 0.05775 0.05816 Eigenvalues --- 0.05833 0.05863 0.05870 0.05891 0.05927 Eigenvalues --- 0.05971 0.06022 0.06064 0.06329 0.06641 Eigenvalues --- 0.07433 0.07858 0.09701 0.10746 0.11968 Eigenvalues --- 0.12988 0.13295 0.13711 0.14377 0.14927 Eigenvalues --- 0.15264 0.15390 0.15537 0.15649 0.15833 Eigenvalues --- 0.15848 0.15916 0.15978 0.15991 0.15995 Eigenvalues --- 0.15998 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 0.16003 0.16007 0.16019 Eigenvalues --- 0.16046 0.16082 0.16095 0.16248 0.16339 Eigenvalues --- 0.16565 0.16641 0.17306 0.17746 0.18349 Eigenvalues --- 0.20183 0.21262 0.21957 0.22002 0.22058 Eigenvalues --- 0.22772 0.22872 0.22978 0.23096 0.23435 Eigenvalues --- 0.23523 0.23785 0.24323 0.24685 0.24910 Eigenvalues --- 0.25259 0.25805 0.26637 0.27051 0.27910 Eigenvalues --- 0.28809 0.29189 0.29238 0.29425 0.29703 Eigenvalues --- 0.29930 0.30015 0.30109 0.30563 0.30702 Eigenvalues --- 0.30975 0.31140 0.31784 0.32888 0.33063 Eigenvalues --- 0.34003 0.37140 0.40395 0.40814 0.42122 Eigenvalues --- 0.42412 0.44030 0.44400 0.44820 0.46542 Eigenvalues --- 0.46716 0.47318 0.48070 0.48358 0.48979 Eigenvalues --- 0.49149 0.50215 0.50433 0.51057 0.51196 Eigenvalues --- 0.51261 0.51297 0.51308 0.51309 0.51330 Eigenvalues --- 0.51337 0.51345 0.51348 0.51368 0.51379 Eigenvalues --- 0.51386 0.51395 0.51401 0.51403 0.51440 Eigenvalues --- 0.51452 0.51466 0.51475 0.51502 0.51530 Eigenvalues --- 0.51589 0.51666 0.51763 0.52050 0.52553 Eigenvalues --- 0.53400 0.55579 0.56084 0.56563 0.57286 Eigenvalues --- 0.57572 0.57620 0.57630 0.57649 0.57668 Eigenvalues --- 0.57683 0.57703 0.57725 0.57739 0.57817 Eigenvalues --- 0.57845 0.58163 0.78825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.01356401D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20336 0.21065 -0.17457 -0.18335 -0.07463 RFO-DIIS coefs: -0.02418 0.02903 0.01230 0.00139 Iteration 1 RMS(Cart)= 0.00385990 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000830 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22903 -0.00004 -0.00065 0.00032 -0.00032 4.22871 R2 4.24893 -0.00005 -0.00047 -0.00034 -0.00082 4.24811 R3 3.60944 0.00010 -0.00028 0.00064 0.00036 3.60980 R4 3.56466 -0.00008 0.00003 -0.00038 -0.00035 3.56431 R5 3.88150 -0.00003 -0.00025 -0.00008 -0.00032 3.88118 R6 3.85553 0.00001 0.00019 0.00004 0.00023 3.85577 R7 3.92325 0.00005 0.00038 0.00027 0.00065 3.92390 R8 2.95041 0.00001 -0.00045 0.00025 -0.00020 2.95020 R9 2.59114 -0.00004 -0.00010 0.00016 0.00006 2.59120 R10 2.62808 0.00001 0.00023 -0.00014 0.00009 2.62817 R11 2.58314 0.00014 -0.00014 0.00027 0.00013 2.58327 R12 2.64013 -0.00003 -0.00014 0.00002 -0.00012 2.64001 R13 2.83371 -0.00002 -0.00004 -0.00002 -0.00006 2.83365 R14 2.95124 -0.00001 -0.00051 0.00042 -0.00009 2.95115 R15 2.57681 -0.00013 -0.00031 -0.00004 -0.00035 2.57646 R16 2.62441 0.00012 0.00027 0.00003 0.00030 2.62471 R17 2.57569 -0.00001 0.00011 -0.00004 0.00007 2.57577 R18 2.63944 -0.00002 -0.00018 0.00003 -0.00015 2.63929 R19 2.82949 0.00000 -0.00028 0.00001 -0.00027 2.82922 R20 2.99031 -0.00007 -0.00061 0.00035 -0.00025 2.99005 R21 2.52268 -0.00002 0.00016 0.00003 0.00019 2.52287 R22 2.61083 0.00010 0.00039 -0.00005 0.00034 2.61117 R23 2.53962 -0.00012 -0.00004 -0.00007 -0.00011 2.53951 R24 2.61999 0.00006 -0.00002 0.00000 -0.00001 2.61997 R25 2.83120 -0.00012 0.00001 -0.00003 -0.00002 2.83118 R26 3.06715 -0.00000 -0.00035 0.00009 -0.00026 3.06689 R27 2.05111 0.00003 0.00000 0.00005 0.00005 2.05117 R28 2.56436 -0.00001 0.00032 -0.00020 0.00013 2.56449 R29 2.04833 0.00004 -0.00002 0.00009 0.00006 2.04839 R30 2.89464 0.00003 -0.00000 0.00007 0.00006 2.89470 R31 2.90320 0.00002 -0.00027 0.00022 -0.00005 2.90314 R32 2.91850 0.00002 -0.00040 0.00031 -0.00009 2.91841 R33 2.08120 0.00004 0.00010 -0.00001 0.00009 2.08130 R34 2.07520 -0.00003 -0.00007 -0.00002 -0.00009 2.07511 R35 2.08460 -0.00000 -0.00002 0.00005 0.00003 2.08463 R36 2.08216 0.00000 0.00005 -0.00001 0.00004 2.08219 R37 2.08427 0.00002 -0.00000 0.00002 0.00002 2.08429 R38 2.07738 -0.00003 0.00007 -0.00004 0.00003 2.07741 R39 2.08002 0.00004 0.00006 0.00000 0.00006 2.08009 R40 2.08236 -0.00001 0.00003 -0.00002 0.00000 2.08237 R41 2.07909 -0.00002 -0.00003 0.00000 -0.00003 2.07906 R42 2.05167 0.00000 0.00003 0.00002 0.00005 2.05173 R43 2.56870 0.00007 0.00032 -0.00007 0.00025 2.56894 R44 2.04900 0.00005 0.00001 0.00012 0.00012 2.04912 R45 2.89759 0.00001 -0.00016 0.00006 -0.00010 2.89749 R46 2.90565 0.00001 -0.00034 0.00017 -0.00016 2.90549 R47 2.91278 0.00011 -0.00067 0.00064 -0.00003 2.91275 R48 2.08210 0.00004 0.00009 0.00001 0.00010 2.08220 R49 2.07935 -0.00005 0.00009 -0.00009 0.00000 2.07935 R50 2.07603 0.00004 0.00017 -0.00008 0.00009 2.07612 R51 2.08176 -0.00001 0.00005 -0.00006 -0.00001 2.08175 R52 2.08097 -0.00004 -0.00014 0.00004 -0.00010 2.08087 R53 2.08280 0.00000 0.00014 -0.00011 0.00003 2.08283 R54 2.08023 0.00008 0.00010 0.00005 0.00015 2.08038 R55 2.07966 0.00001 -0.00005 0.00006 0.00001 2.07967 R56 2.08356 -0.00001 0.00005 -0.00001 0.00003 2.08359 R57 2.05231 0.00003 0.00002 0.00005 0.00007 2.05238 R58 2.05433 0.00003 -0.00001 0.00007 0.00006 2.05439 R59 2.58055 -0.00000 0.00023 -0.00013 0.00010 2.58065 R60 2.04928 0.00004 0.00000 0.00007 0.00007 2.04935 R61 2.89419 0.00004 -0.00044 0.00033 -0.00011 2.89408 R62 2.90453 0.00007 -0.00024 0.00022 -0.00001 2.90452 R63 2.90563 -0.00001 -0.00087 0.00061 -0.00026 2.90537 R64 2.07813 0.00002 0.00006 -0.00001 0.00006 2.07818 R65 2.08128 0.00003 -0.00019 0.00010 -0.00009 2.08119 R66 2.08305 -0.00002 0.00007 -0.00005 0.00002 2.08307 R67 2.07991 0.00001 0.00004 -0.00001 0.00002 2.07994 R68 2.08130 0.00000 0.00003 -0.00001 0.00002 2.08132 R69 2.08119 0.00000 -0.00004 0.00002 -0.00002 2.08117 R70 2.08038 -0.00001 0.00007 -0.00003 0.00004 2.08042 R71 2.08179 0.00001 0.00004 0.00003 0.00007 2.08185 R72 2.08148 0.00010 0.00004 -0.00001 0.00002 2.08151 R73 2.67090 0.00005 0.00027 -0.00010 0.00017 2.67106 R74 2.65934 -0.00004 0.00043 -0.00026 0.00017 2.65951 R75 2.07505 0.00004 0.00009 0.00001 0.00009 2.07514 R76 2.64171 0.00006 0.00030 -0.00008 0.00023 2.64193 R77 2.06694 0.00002 0.00000 0.00003 0.00004 2.06697 R78 2.65191 0.00002 0.00038 -0.00016 0.00022 2.65213 R79 2.06633 0.00002 0.00003 0.00003 0.00006 2.06639 R80 2.64300 0.00000 0.00047 -0.00022 0.00025 2.64324 R81 2.06694 0.00002 0.00002 0.00002 0.00005 2.06699 R82 2.65346 0.00003 0.00026 -0.00012 0.00015 2.65361 R83 2.07069 -0.00001 0.00001 -0.00000 0.00001 2.07070 A1 1.66909 -0.00004 0.00027 -0.00009 0.00018 1.66927 A2 2.73699 -0.00017 -0.00053 -0.00093 -0.00145 2.73554 A3 1.52511 -0.00019 0.00002 -0.00107 -0.00105 1.52406 A4 1.56209 0.00011 0.00107 0.00076 0.00183 1.56392 A5 1.53229 0.00013 -0.00023 0.00005 -0.00018 1.53210 A6 1.80453 0.00008 -0.00007 -0.00006 -0.00013 1.80440 A7 1.73617 -0.00006 0.00083 -0.00026 0.00057 1.73674 A8 1.75113 0.00002 -0.00010 0.00017 0.00006 1.75119 A9 1.88691 0.00002 0.00038 -0.00001 0.00038 1.88729 A10 2.15829 0.00000 0.00022 0.00026 0.00048 2.15877 A11 2.19110 -0.00002 -0.00016 -0.00013 -0.00029 2.19081 A12 1.91699 0.00003 -0.00013 0.00017 0.00004 1.91703 A13 1.91582 -0.00003 0.00007 -0.00000 0.00007 1.91590 A14 2.24898 0.00017 -0.00027 0.00035 0.00008 2.24906 A15 2.10907 -0.00014 0.00018 -0.00049 -0.00032 2.10876 A16 2.12555 -0.00010 0.00014 -0.00026 -0.00012 2.12543 A17 2.24015 0.00014 -0.00037 0.00051 0.00014 2.24028 A18 1.91746 -0.00005 0.00023 -0.00026 -0.00002 1.91744 A19 1.91223 -0.00005 0.00003 -0.00015 -0.00013 1.91210 A20 2.25212 -0.00011 -0.00011 -0.00006 -0.00017 2.25194 A21 2.11805 0.00016 0.00003 0.00024 0.00026 2.11831 A22 2.24605 -0.00013 0.00047 -0.00021 0.00027 2.24631 A23 2.15699 0.00016 -0.00046 0.00038 -0.00007 2.15692 A24 1.87993 -0.00002 -0.00000 -0.00016 -0.00016 1.87977 A25 1.88353 0.00004 0.00027 -0.00014 0.00014 1.88367 A26 2.23081 -0.00017 -0.00023 -0.00001 -0.00024 2.23057 A27 2.16875 0.00013 -0.00006 0.00015 0.00009 2.16884 A28 1.87516 0.00013 0.00006 -0.00019 -0.00013 1.87503 A29 1.91172 -0.00016 0.00000 -0.00040 -0.00039 1.91133 A30 1.93020 -0.00004 0.00008 -0.00005 0.00003 1.93023 A31 1.86423 -0.00016 0.00027 0.00041 0.00068 1.86491 A32 1.94769 -0.00002 -0.00071 0.00020 -0.00051 1.94718 A33 1.93273 0.00024 0.00030 0.00002 0.00032 1.93305 A34 1.95994 -0.00016 0.00018 -0.00021 -0.00003 1.95992 A35 2.44648 0.00018 -0.00027 0.00031 0.00004 2.44652 A36 1.84606 -0.00002 0.00014 -0.00023 -0.00009 1.84597 A37 2.13121 0.00000 -0.00002 0.00007 0.00005 2.13126 A38 1.87356 -0.00001 -0.00003 -0.00003 -0.00005 1.87351 A39 2.27823 0.00000 0.00005 -0.00005 0.00001 2.27823 A40 1.86997 0.00003 -0.00010 0.00012 0.00002 1.86999 A41 2.13272 -0.00001 -0.00008 0.00015 0.00007 2.13279 A42 2.28037 -0.00002 0.00017 -0.00025 -0.00008 2.28029 A43 1.92950 0.00002 0.00069 -0.00021 0.00047 1.92997 A44 1.91190 0.00000 -0.00009 0.00002 -0.00007 1.91183 A45 1.88584 -0.00004 0.00011 -0.00044 -0.00033 1.88551 A46 1.95061 0.00000 0.00012 0.00004 0.00016 1.95077 A47 1.87545 0.00002 -0.00073 0.00055 -0.00018 1.87528 A48 1.90903 -0.00001 -0.00011 0.00003 -0.00008 1.90895 A49 1.88128 0.00001 0.00010 -0.00014 -0.00004 1.88124 A50 1.96824 -0.00001 0.00030 -0.00020 0.00010 1.96834 A51 1.91812 -0.00001 -0.00001 0.00006 0.00004 1.91817 A52 1.89761 -0.00000 -0.00036 0.00015 -0.00021 1.89740 A53 1.89433 0.00000 -0.00030 0.00013 -0.00017 1.89416 A54 1.90278 0.00002 0.00024 0.00002 0.00026 1.90304 A55 1.90390 0.00002 0.00023 0.00002 0.00026 1.90415 A56 1.92565 -0.00001 -0.00043 0.00021 -0.00023 1.92542 A57 1.93934 -0.00001 0.00005 -0.00018 -0.00013 1.93922 A58 1.88753 -0.00000 0.00001 0.00001 0.00002 1.88754 A59 1.90217 -0.00000 0.00008 0.00002 0.00010 1.90227 A60 1.90438 0.00000 0.00007 -0.00008 -0.00001 1.90437 A61 1.88968 0.00004 -0.00033 0.00042 0.00009 1.88977 A62 1.93168 -0.00002 0.00022 -0.00025 -0.00003 1.93165 A63 1.96321 -0.00003 0.00002 -0.00023 -0.00021 1.96300 A64 1.89664 -0.00001 -0.00017 0.00010 -0.00007 1.89656 A65 1.87784 0.00001 -0.00003 0.00011 0.00008 1.87792 A66 1.90295 0.00002 0.00029 -0.00013 0.00016 1.90310 A67 2.04441 -0.00001 0.00035 0.00017 0.00053 2.04493 A68 2.37577 -0.00011 -0.00034 -0.00064 -0.00098 2.37480 A69 1.85396 0.00011 -0.00004 0.00027 0.00023 1.85419 A70 2.13266 0.00003 0.00017 0.00002 0.00018 2.13285 A71 1.87122 -0.00003 -0.00034 0.00016 -0.00018 1.87104 A72 2.27922 0.00000 0.00017 -0.00017 -0.00000 2.27922 A73 1.86907 0.00002 0.00012 0.00000 0.00012 1.86919 A74 2.13310 0.00000 -0.00013 0.00011 -0.00002 2.13308 A75 2.28098 -0.00002 0.00000 -0.00011 -0.00011 2.28087 A76 1.94972 -0.00001 0.00048 -0.00031 0.00017 1.94989 A77 1.89471 -0.00004 0.00045 -0.00077 -0.00033 1.89438 A78 1.88168 0.00005 -0.00044 0.00059 0.00015 1.88183 A79 1.92041 -0.00003 0.00079 -0.00100 -0.00021 1.92020 A80 1.88941 0.00002 -0.00057 0.00082 0.00025 1.88966 A81 1.92777 0.00001 -0.00075 0.00073 -0.00002 1.92775 A82 1.87205 0.00001 0.00047 -0.00033 0.00014 1.87219 A83 1.93868 -0.00001 -0.00065 0.00041 -0.00024 1.93844 A84 1.96093 -0.00000 0.00019 -0.00010 0.00009 1.96102 A85 1.89189 0.00000 -0.00010 0.00005 -0.00005 1.89184 A86 1.89645 -0.00001 -0.00048 0.00017 -0.00031 1.89614 A87 1.90206 0.00001 0.00055 -0.00020 0.00035 1.90240 A88 1.90463 -0.00000 0.00012 -0.00006 0.00006 1.90469 A89 1.92093 -0.00002 0.00039 -0.00049 -0.00010 1.92084 A90 1.94128 0.00004 -0.00098 0.00092 -0.00006 1.94122 A91 1.90251 0.00001 0.00018 -0.00000 0.00018 1.90268 A92 1.88810 -0.00001 -0.00002 0.00001 -0.00001 1.88809 A93 1.90573 -0.00002 0.00032 -0.00038 -0.00006 1.90567 A94 1.89848 0.00006 -0.00041 0.00074 0.00033 1.89881 A95 1.95986 -0.00007 -0.00028 -0.00037 -0.00065 1.95921 A96 1.92531 -0.00002 0.00045 -0.00044 0.00001 1.92532 A97 1.88274 0.00001 -0.00003 0.00027 0.00024 1.88298 A98 1.89606 -0.00002 -0.00019 0.00009 -0.00010 1.89596 A99 1.89994 0.00003 0.00044 -0.00025 0.00019 1.90013 A100 1.91451 0.00003 -0.00011 0.00015 0.00004 1.91455 A101 2.17337 0.00001 0.00019 -0.00002 0.00016 2.17353 A102 2.19475 -0.00005 -0.00003 -0.00012 -0.00015 2.19460 A103 2.11390 0.00001 -0.00005 0.00006 0.00001 2.11392 A104 1.88340 -0.00001 -0.00005 0.00007 0.00002 1.88342 A105 2.28581 0.00000 0.00010 -0.00014 -0.00004 2.28576 A106 1.86330 -0.00003 -0.00011 0.00006 -0.00005 1.86325 A107 2.12769 0.00003 -0.00008 0.00012 0.00004 2.12773 A108 2.29220 0.00001 0.00019 -0.00019 0.00001 2.29221 A109 1.90720 -0.00002 0.00027 -0.00045 -0.00018 1.90703 A110 1.88310 0.00000 0.00055 -0.00048 0.00007 1.88317 A111 1.88186 -0.00004 -0.00040 0.00039 -0.00002 1.88184 A112 1.92062 0.00002 -0.00057 0.00049 -0.00008 1.92054 A113 1.93608 -0.00003 0.00035 -0.00012 0.00022 1.93630 A114 1.93364 0.00005 -0.00018 0.00015 -0.00003 1.93362 A115 1.88389 0.00000 0.00042 -0.00017 0.00025 1.88414 A116 1.94625 -0.00007 -0.00006 -0.00024 -0.00030 1.94594 A117 1.94041 0.00005 -0.00044 0.00038 -0.00006 1.94035 A118 1.89196 0.00004 -0.00032 0.00031 -0.00001 1.89195 A119 1.88709 -0.00003 0.00014 -0.00011 0.00003 1.88712 A120 1.91246 -0.00000 0.00027 -0.00017 0.00010 1.91256 A121 1.89812 -0.00001 -0.00022 -0.00003 -0.00025 1.89787 A122 1.93216 0.00001 -0.00003 0.00012 0.00009 1.93225 A123 1.94478 -0.00002 0.00038 -0.00022 0.00016 1.94494 A124 1.89813 0.00000 -0.00005 0.00004 -0.00001 1.89812 A125 1.88689 0.00001 -0.00031 0.00018 -0.00013 1.88676 A126 1.90267 0.00000 0.00020 -0.00008 0.00012 1.90279 A127 1.89985 -0.00001 0.00019 -0.00024 -0.00004 1.89980 A128 1.93739 0.00004 -0.00101 0.00055 -0.00046 1.93693 A129 1.92795 -0.00004 -0.00008 0.00014 0.00006 1.92801 A130 1.88631 -0.00001 0.00043 -0.00032 0.00011 1.88642 A131 1.90548 0.00002 0.00042 -0.00028 0.00014 1.90562 A132 1.90614 0.00001 0.00008 0.00011 0.00019 1.90634 A133 2.06946 -0.00003 -0.00032 0.00010 -0.00022 2.06924 A134 2.16809 0.00003 0.00004 0.00004 0.00007 2.16816 A135 2.04361 -0.00000 0.00030 -0.00012 0.00018 2.04379 A136 2.07303 -0.00001 0.00008 -0.00007 0.00000 2.07304 A137 2.12802 -0.00001 -0.00025 0.00008 -0.00017 2.12785 A138 2.08212 0.00002 0.00017 -0.00001 0.00016 2.08228 A139 2.09713 -0.00001 -0.00023 0.00008 -0.00015 2.09698 A140 2.09047 0.00000 0.00010 -0.00003 0.00006 2.09054 A141 2.09558 0.00000 0.00013 -0.00005 0.00009 2.09567 A142 2.09778 0.00001 0.00008 0.00000 0.00008 2.09786 A143 2.08626 -0.00002 0.00005 -0.00005 -0.00000 2.08626 A144 2.09914 0.00001 -0.00013 0.00005 -0.00008 2.09906 A145 2.09505 -0.00001 0.00012 -0.00011 0.00001 2.09507 A146 2.09594 0.00002 -0.00006 0.00005 -0.00001 2.09594 A147 2.09219 -0.00000 -0.00006 0.00005 -0.00000 2.09218 A148 2.12198 0.00001 -0.00013 0.00006 -0.00007 2.12191 A149 2.09174 -0.00001 0.00025 -0.00023 0.00002 2.09176 A150 2.06945 -0.00000 -0.00012 0.00017 0.00005 2.06950 A151 3.19419 -0.00024 0.00029 -0.00116 -0.00087 3.19332 A152 3.14503 0.00005 0.00286 -0.00073 0.00214 3.14717 D1 -0.55133 -0.00002 -0.00011 -0.00073 -0.00084 -0.55217 D2 -2.33169 -0.00012 -0.00323 -0.00195 -0.00518 -2.33688 D3 2.58683 -0.00007 -0.00297 -0.00001 -0.00298 2.58385 D4 -0.02739 0.00001 0.00093 0.00071 0.00164 -0.02575 D5 2.71893 -0.00014 0.00070 -0.00008 0.00062 2.71956 D6 -0.26476 0.00008 -0.00002 0.00165 0.00163 -0.26313 D7 2.56044 0.00004 0.00031 0.00093 0.00124 2.56169 D8 -2.06657 0.00001 -0.00299 0.00056 -0.00244 -2.06900 D9 0.75864 -0.00003 -0.00266 -0.00016 -0.00282 0.75581 D10 1.09846 -0.00003 -0.00023 -0.00052 -0.00075 1.09770 D11 -2.35952 -0.00006 0.00010 -0.00124 -0.00114 -2.36066 D12 1.78055 -0.00020 -0.00027 -0.00134 -0.00161 1.77895 D13 -1.19312 -0.00011 -0.00014 0.00045 0.00032 -1.19280 D14 -0.96517 -0.00005 0.00022 -0.00061 -0.00038 -0.96555 D15 2.34434 0.00005 0.00035 0.00119 0.00154 2.34589 D16 0.96644 -0.00000 -0.00052 0.00041 -0.00012 0.96632 D17 -0.95333 0.00005 0.00129 0.00005 0.00133 -0.95199 D18 0.59486 -0.00001 -0.00156 -0.00046 -0.00201 0.59285 D19 -0.55160 -0.00002 0.00079 -0.00096 -0.00017 -0.55177 D20 1.46717 -0.00022 0.00115 -0.00079 0.00036 1.46753 D21 -2.68113 -0.00006 0.00157 -0.00106 0.00051 -2.68062 D22 2.37383 0.00003 0.00033 0.00099 0.00132 2.37515 D23 -1.89059 -0.00017 0.00069 0.00116 0.00184 -1.88874 D24 0.24430 0.00000 0.00112 0.00088 0.00200 0.24630 D25 -0.45590 0.00005 -0.00052 0.00122 0.00071 -0.45520 D26 2.89427 0.00002 -0.00066 0.00160 0.00094 2.89521 D27 2.87230 0.00001 -0.00011 -0.00042 -0.00053 2.87177 D28 -0.06071 -0.00002 -0.00025 -0.00005 -0.00030 -0.06101 D29 0.20624 -0.00003 0.00015 -0.00112 -0.00097 0.20527 D30 -2.91682 -0.00002 -0.00008 -0.00091 -0.00099 -2.91781 D31 -3.12629 0.00002 -0.00022 0.00062 0.00040 -3.12589 D32 0.03383 0.00003 -0.00045 0.00082 0.00038 0.03421 D33 -2.77282 0.00005 0.00052 -0.00004 0.00048 -2.77234 D34 0.06499 0.00000 0.00085 -0.00074 0.00011 0.06510 D35 0.51638 0.00006 0.00066 0.00114 0.00180 0.51818 D36 -2.92900 0.00001 0.00099 0.00045 0.00144 -2.92756 D37 -0.04554 0.00001 -0.00113 0.00124 0.00011 -0.04543 D38 3.11124 -0.00001 -0.00020 0.00038 0.00018 3.11142 D39 2.96227 0.00004 -0.00130 0.00025 -0.00105 2.96122 D40 -0.16414 0.00001 -0.00037 -0.00062 -0.00098 -0.16512 D41 0.18367 -0.00001 0.00057 -0.00195 -0.00138 0.18230 D42 -1.97338 -0.00004 0.00003 -0.00188 -0.00185 -1.97523 D43 2.23148 -0.00000 0.00014 -0.00166 -0.00152 2.22996 D44 -2.79602 -0.00002 0.00074 -0.00070 0.00004 -2.79598 D45 1.33011 -0.00004 0.00019 -0.00062 -0.00043 1.32968 D46 -0.74821 -0.00001 0.00031 -0.00041 -0.00011 -0.74832 D47 0.73216 0.00003 -0.00069 -0.00003 -0.00072 0.73144 D48 -1.31780 0.00023 -0.00087 0.00032 -0.00055 -1.31834 D49 2.85077 0.00005 -0.00099 -0.00009 -0.00107 2.84969 D50 -2.41834 -0.00004 -0.00039 -0.00054 -0.00092 -2.41927 D51 1.81489 0.00016 -0.00056 -0.00019 -0.00075 1.81414 D52 -0.29973 -0.00001 -0.00068 -0.00060 -0.00128 -0.30101 D53 0.15262 0.00001 0.00022 0.00067 0.00089 0.15352 D54 -3.10992 -0.00008 0.00008 -0.00070 -0.00062 -3.11053 D55 -2.98154 0.00006 -0.00003 0.00110 0.00106 -2.98048 D56 0.03911 -0.00003 -0.00017 -0.00028 -0.00045 0.03866 D57 -0.00778 0.00005 0.00036 0.00030 0.00066 -0.00713 D58 3.12172 0.00007 0.00019 0.00030 0.00048 3.12220 D59 3.12576 -0.00001 0.00064 -0.00017 0.00047 3.12623 D60 -0.02793 0.00001 0.00046 -0.00016 0.00030 -0.02763 D61 2.95044 -0.00006 -0.00027 -0.00104 -0.00131 2.94913 D62 -0.03562 0.00004 -0.00018 0.00061 0.00044 -0.03518 D63 -0.23407 -0.00002 -0.00184 -0.00052 -0.00237 -0.23644 D64 3.06305 0.00008 -0.00175 0.00113 -0.00062 3.06243 D65 0.01902 -0.00003 0.00046 -0.00073 -0.00027 0.01875 D66 -3.13131 0.00000 -0.00031 -0.00041 -0.00072 -3.13203 D67 -3.08353 -0.00006 0.00190 -0.00120 0.00070 -3.08283 D68 0.04932 -0.00003 0.00112 -0.00087 0.00025 0.04957 D69 -0.08928 0.00004 0.00362 0.00009 0.00370 -0.08557 D70 2.03141 -0.00003 0.00521 -0.00188 0.00333 2.03473 D71 -2.16310 -0.00001 0.00431 -0.00111 0.00320 -2.15990 D72 3.00495 0.00008 0.00188 0.00065 0.00253 3.00748 D73 -1.15755 0.00002 0.00347 -0.00131 0.00216 -1.15540 D74 0.93112 0.00003 0.00258 -0.00055 0.00203 0.93315 D75 0.15718 -0.00007 -0.00406 -0.00077 -0.00483 0.15235 D76 2.18290 -0.00008 -0.00384 -0.00098 -0.00482 2.17808 D77 -1.97619 -0.00007 -0.00436 -0.00046 -0.00482 -1.98101 D78 -3.00986 0.00004 -0.00238 0.00018 -0.00220 -3.01206 D79 -0.98414 0.00002 -0.00216 -0.00003 -0.00219 -0.98633 D80 1.13995 0.00003 -0.00268 0.00049 -0.00219 1.13776 D81 3.10503 0.00017 0.00192 -0.00007 0.00185 3.10688 D82 -0.07070 0.00008 0.00339 0.00022 0.00362 -0.06708 D83 -0.01431 0.00008 0.00046 -0.00091 -0.00045 -0.01476 D84 3.09315 -0.00001 0.00193 -0.00062 0.00132 3.09446 D85 0.01910 -0.00007 -0.00227 -0.00004 -0.00230 0.01679 D86 -3.11107 -0.00012 -0.00177 0.00047 -0.00130 -3.11237 D87 3.13984 0.00001 -0.00088 0.00074 -0.00014 3.13969 D88 0.00967 -0.00003 -0.00039 0.00125 0.00086 0.01053 D89 0.01337 -0.00010 -0.00035 0.00023 -0.00012 0.01325 D90 -3.09356 -0.00000 -0.00185 -0.00008 -0.00193 -3.09549 D91 3.14052 -0.00012 -0.00094 0.00031 -0.00063 3.13989 D92 0.03359 -0.00002 -0.00244 0.00000 -0.00244 0.03115 D93 -0.00704 0.00007 0.00010 0.00055 0.00065 -0.00639 D94 3.13239 0.00001 0.00090 -0.00033 0.00057 3.13296 D95 -3.13483 0.00010 0.00067 0.00048 0.00115 -3.13368 D96 0.00460 0.00003 0.00147 -0.00041 0.00106 0.00566 D97 0.00865 0.00004 0.00141 0.00085 0.00226 0.01091 D98 2.09664 0.00006 0.00121 0.00090 0.00211 2.09875 D99 -2.09724 0.00010 0.00108 0.00103 0.00211 -2.09514 D100 3.13362 0.00001 0.00074 0.00094 0.00167 3.13529 D101 -1.06158 0.00003 0.00053 0.00099 0.00152 -1.06006 D102 1.02772 0.00008 0.00040 0.00111 0.00152 1.02923 D103 1.14004 0.00006 -0.00133 -0.00040 -0.00174 1.13830 D104 -1.93104 0.00006 -0.00174 -0.00065 -0.00239 -1.93342 D105 -0.94632 -0.00006 -0.00100 -0.00027 -0.00126 -0.94759 D106 2.26579 -0.00007 -0.00140 -0.00051 -0.00191 2.26388 D107 -3.02061 -0.00000 -0.00108 -0.00092 -0.00200 -3.02260 D108 0.19151 -0.00001 -0.00148 -0.00117 -0.00265 0.18886 D109 0.00693 -0.00002 0.00094 -0.00123 -0.00029 0.00663 D110 3.13158 0.00000 -0.00011 -0.00026 -0.00036 3.13122 D111 -3.11401 -0.00002 0.00069 -0.00101 -0.00032 -3.11433 D112 0.01064 0.00001 -0.00036 -0.00003 -0.00039 0.01025 D113 3.10179 -0.00002 -0.00085 -0.00102 -0.00187 3.09992 D114 -1.08660 -0.00003 -0.00104 -0.00106 -0.00210 -1.08870 D115 1.04031 -0.00002 -0.00054 -0.00113 -0.00167 1.03864 D116 -1.04685 0.00000 -0.00040 -0.00112 -0.00152 -1.04837 D117 1.04794 -0.00000 -0.00060 -0.00115 -0.00175 1.04619 D118 -3.10834 0.00000 -0.00009 -0.00122 -0.00132 -3.10966 D119 1.04761 -0.00000 -0.00093 -0.00070 -0.00163 1.04598 D120 -3.14078 -0.00001 -0.00113 -0.00073 -0.00186 3.14054 D121 -1.01388 -0.00000 -0.00062 -0.00081 -0.00143 -1.01531 D122 -3.04496 0.00002 -0.00061 -0.00123 -0.00184 -3.04680 D123 -0.97388 0.00002 -0.00071 -0.00108 -0.00179 -0.97567 D124 1.14075 0.00001 -0.00089 -0.00116 -0.00204 1.13871 D125 1.09364 -0.00002 -0.00149 -0.00100 -0.00249 1.09115 D126 -3.11846 -0.00001 -0.00160 -0.00085 -0.00245 -3.12091 D127 -1.00383 -0.00002 -0.00177 -0.00093 -0.00270 -1.00653 D128 -0.98100 -0.00003 -0.00059 -0.00173 -0.00232 -0.98333 D129 1.09008 -0.00003 -0.00070 -0.00158 -0.00228 1.08780 D130 -3.07848 -0.00004 -0.00087 -0.00166 -0.00253 -3.08101 D131 -2.99665 -0.00002 -0.00122 0.00003 -0.00119 -2.99784 D132 -0.91959 -0.00001 -0.00151 0.00026 -0.00124 -0.92084 D133 1.21382 -0.00003 -0.00097 -0.00024 -0.00121 1.21260 D134 -0.91430 0.00000 -0.00074 -0.00016 -0.00090 -0.91521 D135 1.16275 0.00000 -0.00103 0.00008 -0.00096 1.16179 D136 -2.98702 -0.00001 -0.00050 -0.00043 -0.00093 -2.98795 D137 1.20639 0.00001 -0.00111 0.00025 -0.00086 1.20552 D138 -2.99975 0.00001 -0.00140 0.00048 -0.00092 -3.00066 D139 -0.86633 -0.00000 -0.00086 -0.00003 -0.00089 -0.86722 D140 0.00530 0.00001 -0.00056 0.00054 -0.00002 0.00528 D141 -3.12654 -0.00003 0.00031 0.00017 0.00048 -3.12606 D142 3.13342 0.00004 -0.00075 0.00054 -0.00021 3.13320 D143 0.00158 0.00000 0.00011 0.00018 0.00029 0.00187 D144 -3.04492 -0.00005 0.00070 -0.00049 0.00021 -3.04472 D145 -0.98037 -0.00005 0.00050 -0.00040 0.00010 -0.98026 D146 1.15537 -0.00004 0.00088 -0.00043 0.00044 1.15582 D147 1.13251 0.00002 -0.00071 0.00137 0.00065 1.13316 D148 -3.08612 0.00003 -0.00091 0.00146 0.00055 -3.08557 D149 -0.95038 0.00003 -0.00054 0.00143 0.00089 -0.94949 D150 -0.97570 0.00001 0.00008 0.00057 0.00065 -0.97505 D151 1.08886 0.00002 -0.00012 0.00066 0.00055 1.08940 D152 -3.05859 0.00002 0.00026 0.00063 0.00089 -3.05770 D153 3.11806 0.00004 -0.00236 0.00374 0.00139 3.11944 D154 -1.07810 0.00004 -0.00182 0.00341 0.00158 -1.07652 D155 1.03634 0.00003 -0.00181 0.00320 0.00139 1.03773 D156 -1.02657 -0.00002 -0.00098 0.00223 0.00125 -1.02532 D157 1.06045 -0.00001 -0.00045 0.00190 0.00145 1.06190 D158 -3.10830 -0.00002 -0.00043 0.00169 0.00126 -3.10703 D159 1.05842 0.00000 -0.00166 0.00307 0.00141 1.05983 D160 -3.13774 0.00000 -0.00113 0.00274 0.00161 -3.13613 D161 -1.02330 -0.00001 -0.00111 0.00253 0.00142 -1.02188 D162 3.10088 0.00001 0.00211 -0.00033 0.00178 3.10266 D163 -1.09975 0.00002 0.00164 0.00026 0.00190 -1.09786 D164 1.02288 0.00000 0.00233 -0.00063 0.00170 1.02458 D165 0.98894 -0.00002 0.00212 -0.00077 0.00135 0.99028 D166 3.07149 -0.00001 0.00164 -0.00018 0.00146 3.07295 D167 -1.08906 -0.00002 0.00234 -0.00108 0.00126 -1.08780 D168 -1.11470 -0.00000 0.00196 -0.00050 0.00146 -1.11324 D169 0.96785 0.00001 0.00149 0.00009 0.00158 0.96943 D170 3.09049 -0.00001 0.00218 -0.00080 0.00138 3.09187 D171 -0.00157 -0.00002 0.00017 -0.00110 -0.00092 -0.00250 D172 -3.14072 0.00005 -0.00073 -0.00010 -0.00083 -3.14155 D173 -3.13021 -0.00007 0.00073 -0.00052 0.00022 -3.13000 D174 0.01383 -0.00000 -0.00017 0.00048 0.00031 0.01414 D175 -3.12761 0.00003 -0.00219 0.00090 -0.00129 -3.12890 D176 -1.05131 0.00004 -0.00235 0.00103 -0.00132 -1.05264 D177 1.08863 0.00003 -0.00237 0.00092 -0.00145 1.08719 D178 1.09089 0.00002 -0.00269 0.00146 -0.00123 1.08966 D179 -3.11600 0.00003 -0.00285 0.00159 -0.00126 -3.11726 D180 -0.97605 0.00002 -0.00286 0.00148 -0.00138 -0.97744 D181 -1.05515 -0.00004 -0.00231 0.00102 -0.00129 -1.05643 D182 1.02115 -0.00003 -0.00247 0.00115 -0.00132 1.01983 D183 -3.12209 -0.00004 -0.00248 0.00104 -0.00144 -3.12353 D184 -3.13826 -0.00001 0.00021 -0.00064 -0.00043 -3.13869 D185 -1.05386 -0.00001 -0.00001 -0.00053 -0.00054 -1.05440 D186 1.06672 -0.00001 0.00049 -0.00070 -0.00021 1.06651 D187 -1.05878 -0.00001 0.00054 -0.00118 -0.00064 -1.05943 D188 1.02562 -0.00001 0.00032 -0.00108 -0.00076 1.02487 D189 -3.13698 -0.00001 0.00082 -0.00125 -0.00043 -3.13741 D190 1.08868 0.00001 0.00047 -0.00090 -0.00044 1.08825 D191 -3.11010 0.00001 0.00025 -0.00080 -0.00055 -3.11065 D192 -0.98952 0.00001 0.00075 -0.00097 -0.00022 -0.98974 D193 3.09187 -0.00003 -0.00057 0.00044 -0.00014 3.09173 D194 -1.11720 -0.00003 -0.00053 0.00023 -0.00030 -1.11750 D195 0.99991 -0.00002 -0.00116 0.00084 -0.00032 0.99958 D196 1.00417 0.00003 -0.00085 0.00081 -0.00004 1.00413 D197 3.07829 0.00003 -0.00081 0.00060 -0.00020 3.07809 D198 -1.08779 0.00004 -0.00144 0.00121 -0.00022 -1.08801 D199 -1.13432 -0.00002 -0.00025 0.00018 -0.00007 -1.13439 D200 0.93980 -0.00002 -0.00020 -0.00004 -0.00024 0.93956 D201 3.05690 -0.00001 -0.00083 0.00058 -0.00026 3.05665 D202 0.04600 -0.00001 0.00017 -0.00058 -0.00041 0.04559 D203 -3.08913 -0.00002 0.00025 -0.00095 -0.00070 -3.08983 D204 3.12211 -0.00000 0.00053 -0.00035 0.00018 3.12229 D205 -0.01303 -0.00001 0.00061 -0.00071 -0.00010 -0.01313 D206 3.08441 0.00002 -0.00015 0.00100 0.00085 3.08526 D207 -0.05099 0.00001 -0.00012 0.00059 0.00047 -0.05052 D208 0.01238 0.00002 -0.00053 0.00075 0.00022 0.01260 D209 -3.12302 0.00001 -0.00049 0.00033 -0.00016 -3.12318 D210 -3.13979 0.00001 -0.00033 0.00036 0.00003 -3.13975 D211 0.00468 0.00001 -0.00030 0.00032 0.00002 0.00469 D212 0.00830 -0.00001 -0.00025 -0.00000 -0.00026 0.00804 D213 -3.13042 -0.00001 -0.00022 -0.00005 -0.00027 -3.13069 D214 -3.14066 -0.00000 0.00015 -0.00010 0.00005 -3.14061 D215 0.00478 0.00000 -0.00012 0.00007 -0.00005 0.00473 D216 0.00380 -0.00000 0.00018 -0.00014 0.00004 0.00384 D217 -3.13395 0.00000 -0.00009 0.00003 -0.00006 -3.13401 D218 3.13364 -0.00000 0.00018 -0.00001 0.00016 3.13380 D219 -0.00538 -0.00000 0.00020 -0.00004 0.00016 -0.00521 D220 -0.00411 0.00000 -0.00009 0.00016 0.00007 -0.00404 D221 3.14006 0.00000 -0.00007 0.00013 0.00006 3.14013 D222 -0.00347 -0.00001 0.00014 -0.00039 -0.00025 -0.00372 D223 3.13201 -0.00000 0.00010 0.00002 0.00012 3.13213 D224 3.14070 -0.00001 0.00016 -0.00041 -0.00026 3.14044 D225 -0.00701 -0.00000 0.00013 -0.00001 0.00012 -0.00689 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.016921 0.001800 NO RMS Displacement 0.003858 0.001200 NO Predicted change in Energy=-4.453186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS4 Framework group C1[X(C27H39BN6NiS4)] Deg. of freedom 228 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 -0.979737 -0.713868 0.041520 2 16 0 -2.004644 0.384572 -1.616932 3 16 0 -3.979633 0.360493 -1.053850 4 16 0 -3.812711 1.202963 0.796973 5 16 0 -2.401767 -0.056675 1.653799 6 7 0 1.466886 -0.257654 1.191498 7 7 0 0.486246 -1.596119 2.610795 8 7 0 1.470211 -0.703567 -1.286004 9 7 0 0.223870 -2.167038 -2.315995 10 7 0 1.121782 1.662707 -0.477037 11 7 0 -0.106631 3.465486 -0.280622 12 5 0 1.907731 0.319692 -0.190389 13 6 0 0.354456 -1.039383 1.369269 14 6 0 2.241154 -0.268895 2.346754 15 1 0 3.163319 0.297703 2.428838 16 6 0 1.632105 -1.095702 3.233930 17 1 0 1.914556 -1.383002 4.240237 18 6 0 -0.296113 -2.717088 3.227113 19 6 0 -1.173776 -3.402944 2.175565 20 1 0 -1.692561 -4.241839 2.665609 21 1 0 -1.924809 -2.728518 1.743218 22 1 0 -0.543199 -3.806095 1.365158 23 6 0 -1.128559 -2.178289 4.400518 24 1 0 -1.623654 -3.021452 4.908485 25 1 0 -0.476620 -1.671595 5.131785 26 1 0 -1.894611 -1.471586 4.050902 27 6 0 0.706587 -3.768605 3.750507 28 1 0 0.140309 -4.657460 4.068120 29 1 0 1.410514 -4.064268 2.955936 30 1 0 1.277045 -3.409453 4.619994 31 6 0 0.256760 -1.323863 -1.245553 32 6 0 2.175978 -1.120167 -2.407381 33 1 0 3.165003 -0.739274 -2.643081 34 6 0 1.404485 -2.036184 -3.050614 35 1 0 1.590501 -2.608470 -3.952666 36 6 0 -0.829526 -3.157770 -2.703664 37 6 0 -1.937732 -3.250014 -1.648046 38 1 0 -2.614151 -4.064136 -1.954212 39 1 0 -1.522593 -3.496811 -0.659354 40 1 0 -2.519062 -2.321044 -1.570131 41 6 0 -1.425049 -2.734047 -4.056355 42 1 0 -2.186014 -3.469578 -4.362093 43 1 0 -1.898582 -1.743944 -3.966957 44 1 0 -0.649980 -2.695543 -4.839042 45 6 0 -0.157162 -4.539828 -2.820425 46 1 0 -0.925904 -5.288617 -3.066002 47 1 0 0.605982 -4.566442 -3.612910 48 1 0 0.313134 -4.818793 -1.862978 49 6 0 0.332153 2.359302 0.343685 50 1 0 0.065767 2.051136 1.350475 51 6 0 1.177065 2.338564 -1.680969 52 1 0 1.766893 1.959224 -2.511673 53 6 0 0.414590 3.465587 -1.565346 54 1 0 0.195857 4.258029 -2.272637 55 6 0 -1.013373 4.527598 0.261895 56 6 0 -1.387980 4.182761 1.706259 57 1 0 -2.062694 4.967567 2.078067 58 1 0 -1.912077 3.216073 1.767409 59 1 0 -0.496672 4.161430 2.354498 60 6 0 -0.254517 5.863527 0.219234 61 1 0 -0.907966 6.654283 0.618174 62 1 0 0.657241 5.813398 0.835058 63 1 0 0.022797 6.136183 -0.811123 64 6 0 -2.263045 4.581116 -0.632104 65 1 0 -2.964959 5.321473 -0.218348 66 1 0 -2.002283 4.892191 -1.656268 67 1 0 -2.754600 3.595991 -0.666332 68 6 0 3.510353 0.574139 -0.217745 69 6 0 4.373334 -0.541603 -0.126812 70 1 0 3.934430 -1.547300 -0.084391 71 6 0 5.763400 -0.399184 -0.082324 72 1 0 6.404241 -1.282922 -0.013639 73 6 0 6.334438 0.882204 -0.122617 74 1 0 7.420881 1.001502 -0.089162 75 6 0 5.503983 2.004985 -0.201277 76 1 0 5.939959 3.007849 -0.225779 77 6 0 4.109343 1.847346 -0.245810 78 1 0 3.481953 2.744195 -0.298198 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0864511 0.0812809 0.0669919 Standard basis: def2TZVPP (5D, 7F) There are 2081 symmetry adapted cartesian basis functions of A symmetry. There are 1832 symmetry adapted basis functions of A symmetry. 1832 basis functions, 2803 primitive gaussians, 2081 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6839.1724417293 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 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= 78. 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= 232903 NPrTT= 650294 LenC2= 180347 LenP2D= 345932. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 110 by ecpmxn. NBasis= 1832 RedAO= T EigKep= 6.39D-06 NBF= 1832 NBsUse= 1832 1.00D-06 EigRej= -1.00D+00 NBFU= 1832 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999978 -0.000344 -0.000098 -0.006638 Ang= -0.76 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= 71883075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3328. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3211 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 4697 962. Error on total polarization charges = 0.02421 SCF Done: E(RMN15L) = -4506.15109509 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 232903 NPrTT= 650294 LenC2= 180347 LenP2D= 345932. 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 -0.000166861 -0.000013096 0.000097057 2 16 0.000067485 0.000062881 -0.000046224 3 16 0.000004555 -0.000085236 -0.000000208 4 16 0.000025770 0.000083633 -0.000038711 5 16 0.000010497 -0.000054352 0.000005829 6 7 -0.000039015 0.000035363 0.000095015 7 7 -0.000022804 0.000023806 0.000067185 8 7 -0.000027575 -0.000030566 -0.000035904 9 7 -0.000003755 0.000008563 0.000067422 10 7 -0.000004853 -0.000072190 -0.000032917 11 7 -0.000046815 -0.000011646 0.000045900 12 5 0.000009763 0.000008550 -0.000006200 13 6 0.000104225 -0.000000129 -0.000055986 14 6 -0.000028826 -0.000012469 0.000071959 15 1 0.000000955 -0.000005924 -0.000000591 16 6 0.000034229 -0.000026811 -0.000088398 17 1 -0.000010583 0.000023963 -0.000031132 18 6 0.000009270 -0.000006809 0.000009009 19 6 0.000008902 -0.000041162 -0.000026795 20 1 0.000001596 0.000012498 0.000014150 21 1 -0.000000163 -0.000002974 -0.000011879 22 1 -0.000007127 -0.000001530 -0.000023634 23 6 -0.000016872 -0.000005388 -0.000000928 24 1 -0.000000346 -0.000017029 -0.000019461 25 1 -0.000019821 0.000015419 0.000004869 26 1 0.000012950 0.000004291 -0.000012237 27 6 -0.000005718 0.000062099 0.000052930 28 1 0.000002724 0.000006558 0.000022430 29 1 -0.000006023 -0.000003056 -0.000011262 30 1 0.000016964 -0.000031560 0.000013019 31 6 0.000017653 -0.000007206 -0.000095896 32 6 0.000043551 -0.000082456 0.000044914 33 1 -0.000010858 -0.000012645 0.000000561 34 6 -0.000054908 0.000087195 -0.000069162 35 1 0.000033400 0.000000504 -0.000002237 36 6 -0.000028990 0.000035548 0.000043468 37 6 -0.000053005 0.000020895 -0.000039757 38 1 0.000026427 -0.000007438 0.000011064 39 1 -0.000030985 -0.000029711 -0.000014393 40 1 0.000028198 0.000011444 0.000033215 41 6 0.000020232 -0.000035128 -0.000037898 42 1 0.000001435 0.000013031 -0.000015423 43 1 0.000025685 0.000022566 0.000006190 44 1 -0.000018548 -0.000040119 -0.000023514 45 6 0.000055167 -0.000010873 0.000092563 46 1 0.000006139 -0.000006597 0.000023660 47 1 0.000015203 0.000010872 -0.000009510 48 1 0.000005671 0.000003865 -0.000025127 49 6 0.000045684 0.000028871 -0.000011776 50 1 -0.000001153 -0.000011101 0.000004331 51 6 -0.000118852 0.000031918 -0.000100455 52 1 0.000009777 -0.000021035 0.000010489 53 6 0.000104873 0.000041394 0.000053110 54 1 0.000001642 -0.000039400 0.000004608 55 6 -0.000020865 0.000038067 -0.000007516 56 6 -0.000019052 0.000042049 0.000045164 57 1 0.000007616 0.000000864 -0.000020229 58 1 0.000030792 -0.000009914 0.000061024 59 1 -0.000048773 -0.000033205 -0.000002362 60 6 0.000032359 0.000038940 -0.000063957 61 1 -0.000005774 -0.000000362 0.000003031 62 1 0.000000233 -0.000010234 -0.000004933 63 1 0.000019016 -0.000002172 0.000016854 64 6 0.000035730 -0.000023095 0.000007993 65 1 0.000014919 -0.000004838 0.000005279 66 1 -0.000032380 -0.000048717 -0.000013091 67 1 -0.000034334 -0.000021741 0.000017133 68 6 -0.000005467 0.000082809 -0.000129566 69 6 0.000012425 0.000057215 -0.000070111 70 1 -0.000010821 0.000003576 -0.000001919 71 6 -0.000036371 -0.000025391 -0.000037144 72 1 0.000003798 0.000009055 -0.000006686 73 6 -0.000064984 -0.000065336 -0.000027178 74 1 -0.000004808 0.000004838 0.000005148 75 6 0.000034448 -0.000022096 0.000096719 76 1 0.000005885 0.000006410 0.000002850 77 6 0.000062601 0.000025983 0.000078730 78 1 -0.000002357 0.000027207 0.000037434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166861 RMS 0.000039579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151864 RMS 0.000036366 Search for a local minimum. Step number 18 out of a maximum of 468 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 9 10 11 12 13 14 15 16 17 18 DE= -1.89D-05 DEPred=-4.45D-06 R= 4.24D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 8.4853D-01 6.7623D-02 Trust test= 4.24D+00 RLast= 2.25D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 1 1 -1 1 -1 1 0 0 1 -1 0 0 1 0 Eigenvalues --- 0.00302 0.00318 0.00332 0.00368 0.00401 Eigenvalues --- 0.00429 0.00444 0.00459 0.00526 0.00539 Eigenvalues --- 0.00600 0.00657 0.00965 0.01191 0.01261 Eigenvalues --- 0.01371 0.01392 0.01522 0.01626 0.01657 Eigenvalues --- 0.01853 0.01985 0.02116 0.02141 0.02215 Eigenvalues --- 0.02230 0.02249 0.02253 0.02281 0.02295 Eigenvalues --- 0.02317 0.02367 0.02462 0.02481 0.02512 Eigenvalues --- 0.02525 0.02576 0.02592 0.02597 0.02733 Eigenvalues --- 0.02912 0.03263 0.03450 0.03804 0.04197 Eigenvalues --- 0.04264 0.04675 0.04826 0.04866 0.05101 Eigenvalues --- 0.05287 0.05372 0.05400 0.05452 0.05513 Eigenvalues --- 0.05521 0.05531 0.05566 0.05617 0.05631 Eigenvalues --- 0.05660 0.05693 0.05724 0.05776 0.05815 Eigenvalues --- 0.05851 0.05862 0.05871 0.05888 0.05934 Eigenvalues --- 0.05994 0.06017 0.06097 0.06442 0.06645 Eigenvalues --- 0.07352 0.07718 0.09632 0.10619 0.12001 Eigenvalues --- 0.13081 0.13302 0.13677 0.14622 0.14957 Eigenvalues --- 0.15316 0.15383 0.15549 0.15747 0.15832 Eigenvalues --- 0.15856 0.15905 0.15975 0.15992 0.15996 Eigenvalues --- 0.15998 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 0.16003 0.16007 0.16020 0.16049 Eigenvalues --- 0.16063 0.16089 0.16105 0.16214 0.16261 Eigenvalues --- 0.16519 0.16747 0.17127 0.17601 0.18385 Eigenvalues --- 0.20193 0.21441 0.21957 0.22002 0.22043 Eigenvalues --- 0.22820 0.22860 0.22999 0.23101 0.23470 Eigenvalues --- 0.23580 0.23870 0.24353 0.24627 0.24847 Eigenvalues --- 0.25327 0.25794 0.26558 0.27058 0.28038 Eigenvalues --- 0.28953 0.29180 0.29256 0.29450 0.29793 Eigenvalues --- 0.29952 0.30001 0.30112 0.30511 0.30673 Eigenvalues --- 0.30746 0.31198 0.31507 0.32859 0.33173 Eigenvalues --- 0.36004 0.37406 0.40381 0.40925 0.42145 Eigenvalues --- 0.42483 0.44195 0.44361 0.45373 0.46571 Eigenvalues --- 0.46819 0.47264 0.48056 0.48360 0.49021 Eigenvalues --- 0.49494 0.50312 0.50370 0.51034 0.51202 Eigenvalues --- 0.51265 0.51296 0.51303 0.51310 0.51327 Eigenvalues --- 0.51337 0.51348 0.51355 0.51373 0.51382 Eigenvalues --- 0.51384 0.51400 0.51402 0.51410 0.51442 Eigenvalues --- 0.51454 0.51468 0.51477 0.51512 0.51528 Eigenvalues --- 0.51626 0.51680 0.51746 0.52027 0.52982 Eigenvalues --- 0.53601 0.55057 0.56117 0.56739 0.57296 Eigenvalues --- 0.57569 0.57624 0.57634 0.57660 0.57672 Eigenvalues --- 0.57697 0.57705 0.57730 0.57750 0.57819 Eigenvalues --- 0.57849 0.58167 0.77061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.97349807D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16715 -0.10444 0.01311 -0.19462 0.07968 RFO-DIIS coefs: 0.01148 0.00457 0.00173 0.00745 0.01389 Iteration 1 RMS(Cart)= 0.00176861 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22871 0.00001 -0.00023 0.00021 -0.00002 4.22869 R2 4.24811 -0.00003 -0.00002 -0.00026 -0.00028 4.24783 R3 3.60980 0.00004 -0.00008 0.00015 0.00006 3.60986 R4 3.56431 0.00001 -0.00010 0.00026 0.00016 3.56447 R5 3.88118 0.00001 0.00005 -0.00004 0.00001 3.88119 R6 3.85577 0.00004 0.00004 0.00012 0.00016 3.85592 R7 3.92390 -0.00000 -0.00013 -0.00004 -0.00017 3.92373 R8 2.95020 0.00007 -0.00014 0.00031 0.00017 2.95037 R9 2.59120 -0.00004 -0.00001 0.00001 0.00000 2.59120 R10 2.62817 -0.00002 0.00012 -0.00015 -0.00003 2.62814 R11 2.58327 0.00004 -0.00004 0.00015 0.00010 2.58337 R12 2.64001 0.00002 0.00001 -0.00000 0.00001 2.64002 R13 2.83365 0.00001 -0.00015 0.00019 0.00004 2.83369 R14 2.95115 0.00002 -0.00008 0.00026 0.00018 2.95134 R15 2.57646 -0.00003 -0.00002 0.00004 0.00002 2.57647 R16 2.62471 0.00001 0.00015 -0.00010 0.00005 2.62477 R17 2.57577 0.00004 -0.00001 0.00015 0.00013 2.57590 R18 2.63929 0.00002 -0.00003 0.00002 -0.00001 2.63928 R19 2.82922 0.00005 -0.00014 0.00025 0.00010 2.82932 R20 2.99005 0.00002 -0.00004 0.00017 0.00013 2.99018 R21 2.52287 -0.00005 0.00005 -0.00002 0.00002 2.52289 R22 2.61117 -0.00001 0.00015 -0.00014 0.00001 2.61117 R23 2.53951 -0.00006 -0.00003 0.00003 0.00000 2.53951 R24 2.61997 0.00005 0.00002 -0.00000 0.00002 2.61999 R25 2.83118 -0.00001 0.00001 0.00006 0.00007 2.83125 R26 3.06689 0.00009 -0.00014 0.00026 0.00012 3.06700 R27 2.05117 -0.00000 0.00002 0.00003 0.00005 2.05121 R28 2.56449 -0.00006 0.00005 -0.00012 -0.00006 2.56442 R29 2.04839 0.00000 0.00002 0.00003 0.00006 2.04845 R30 2.89470 0.00002 0.00003 0.00003 0.00006 2.89476 R31 2.90314 0.00002 -0.00003 0.00011 0.00008 2.90322 R32 2.91841 0.00008 -0.00001 0.00023 0.00022 2.91863 R33 2.08130 0.00001 0.00004 -0.00003 0.00002 2.08131 R34 2.07511 0.00001 -0.00002 0.00001 -0.00001 2.07510 R35 2.08463 -0.00001 -0.00001 -0.00001 -0.00003 2.08461 R36 2.08219 -0.00002 0.00001 -0.00004 -0.00003 2.08217 R37 2.08429 0.00002 0.00001 0.00001 0.00002 2.08431 R38 2.07741 -0.00000 0.00001 -0.00001 -0.00000 2.07741 R39 2.08009 0.00002 0.00005 -0.00002 0.00003 2.08011 R40 2.08237 -0.00000 0.00000 -0.00002 -0.00002 2.08235 R41 2.07906 -0.00003 -0.00001 -0.00005 -0.00007 2.07899 R42 2.05173 -0.00002 0.00002 0.00000 0.00002 2.05175 R43 2.56894 -0.00008 0.00010 -0.00018 -0.00008 2.56886 R44 2.04912 0.00003 0.00004 0.00005 0.00009 2.04921 R45 2.89749 0.00003 -0.00005 0.00012 0.00006 2.89755 R46 2.90549 0.00008 -0.00006 0.00028 0.00022 2.90571 R47 2.91275 0.00011 0.00006 0.00025 0.00031 2.91306 R48 2.08220 0.00001 0.00004 -0.00002 0.00002 2.08222 R49 2.07935 -0.00002 -0.00000 -0.00004 -0.00004 2.07931 R50 2.07612 -0.00004 0.00002 -0.00009 -0.00006 2.07606 R51 2.08175 -0.00002 0.00001 -0.00004 -0.00004 2.08171 R52 2.08087 -0.00002 -0.00005 -0.00002 -0.00007 2.08080 R53 2.08283 -0.00001 0.00002 -0.00004 -0.00002 2.08281 R54 2.08038 0.00002 0.00008 -0.00003 0.00004 2.08042 R55 2.07967 0.00002 0.00002 -0.00001 0.00001 2.07968 R56 2.08359 -0.00001 -0.00001 -0.00001 -0.00003 2.08356 R57 2.05238 -0.00000 0.00004 0.00001 0.00004 2.05242 R58 2.05439 0.00001 0.00002 0.00004 0.00007 2.05446 R59 2.58065 -0.00008 0.00006 -0.00018 -0.00012 2.58053 R60 2.04935 0.00001 0.00003 0.00004 0.00007 2.04941 R61 2.89408 0.00007 -0.00003 0.00024 0.00020 2.89428 R62 2.90452 0.00006 -0.00001 0.00017 0.00016 2.90468 R63 2.90537 0.00009 -0.00012 0.00035 0.00023 2.90560 R64 2.07818 0.00000 0.00004 -0.00003 0.00000 2.07819 R65 2.08119 0.00005 0.00001 0.00007 0.00007 2.08126 R66 2.08307 -0.00004 -0.00001 -0.00005 -0.00006 2.08301 R67 2.07994 0.00000 0.00002 -0.00002 -0.00000 2.07994 R68 2.08132 -0.00001 0.00001 -0.00002 -0.00002 2.08130 R69 2.08117 0.00000 -0.00001 0.00001 -0.00000 2.08117 R70 2.08042 -0.00002 0.00002 -0.00004 -0.00002 2.08040 R71 2.08185 0.00000 0.00003 -0.00000 0.00003 2.08188 R72 2.08151 0.00002 -0.00001 -0.00003 -0.00004 2.08146 R73 2.67106 -0.00004 0.00010 -0.00014 -0.00004 2.67102 R74 2.65951 -0.00010 0.00008 -0.00021 -0.00013 2.65937 R75 2.07514 -0.00000 0.00005 -0.00002 0.00002 2.07517 R76 2.64193 -0.00007 0.00009 -0.00015 -0.00006 2.64187 R77 2.06697 0.00000 0.00001 0.00003 0.00003 2.06701 R78 2.65213 -0.00009 0.00014 -0.00021 -0.00007 2.65207 R79 2.06639 -0.00000 0.00002 0.00001 0.00003 2.06642 R80 2.64324 -0.00012 0.00011 -0.00024 -0.00013 2.64311 R81 2.06699 -0.00000 0.00002 0.00001 0.00003 2.06703 R82 2.65361 -0.00005 0.00010 -0.00015 -0.00005 2.65356 R83 2.07070 -0.00003 0.00001 -0.00002 -0.00000 2.07069 A1 1.66927 -0.00001 -0.00002 0.00001 -0.00001 1.66926 A2 2.73554 -0.00011 -0.00000 -0.00039 -0.00039 2.73515 A3 1.52406 -0.00010 -0.00013 -0.00027 -0.00040 1.52366 A4 1.56392 0.00003 -0.00000 0.00026 0.00025 1.56417 A5 1.53210 0.00006 0.00011 -0.00015 -0.00004 1.53206 A6 1.80440 0.00005 0.00016 0.00016 0.00032 1.80472 A7 1.73674 -0.00008 0.00002 -0.00026 -0.00024 1.73650 A8 1.75119 0.00005 -0.00010 0.00004 -0.00006 1.75114 A9 1.88729 -0.00003 0.00006 -0.00012 -0.00005 1.88724 A10 2.15877 -0.00002 -0.00003 0.00019 0.00016 2.15893 A11 2.19081 0.00003 0.00010 -0.00012 -0.00001 2.19080 A12 1.91703 -0.00000 -0.00002 0.00000 -0.00001 1.91702 A13 1.91590 -0.00004 0.00003 -0.00009 -0.00006 1.91583 A14 2.24906 -0.00008 -0.00011 -0.00004 -0.00015 2.24891 A15 2.10876 0.00012 0.00007 0.00028 0.00035 2.10911 A16 2.12543 -0.00001 0.00005 0.00002 0.00007 2.12550 A17 2.24028 0.00003 -0.00005 0.00006 0.00001 2.24030 A18 1.91744 -0.00002 0.00000 -0.00008 -0.00008 1.91736 A19 1.91210 -0.00004 -0.00000 -0.00014 -0.00014 1.91196 A20 2.25194 0.00004 -0.00006 0.00021 0.00016 2.25210 A21 2.11831 -0.00000 0.00005 -0.00005 0.00000 2.11831 A22 2.24631 -0.00015 0.00001 -0.00004 -0.00003 2.24629 A23 2.15692 0.00015 0.00003 0.00008 0.00011 2.15704 A24 1.87977 0.00000 -0.00007 -0.00002 -0.00009 1.87968 A25 1.88367 -0.00002 0.00000 -0.00007 -0.00006 1.88361 A26 2.23057 -0.00002 -0.00008 0.00022 0.00015 2.23072 A27 2.16884 0.00004 0.00007 -0.00016 -0.00008 2.16876 A28 1.87503 0.00005 0.00006 -0.00017 -0.00011 1.87492 A29 1.91133 -0.00010 -0.00033 0.00043 0.00010 1.91143 A30 1.93023 0.00000 -0.00001 -0.00009 -0.00010 1.93013 A31 1.86491 -0.00006 0.00028 -0.00025 0.00002 1.86493 A32 1.94718 -0.00002 -0.00013 0.00018 0.00005 1.94722 A33 1.93305 0.00013 0.00013 -0.00008 0.00005 1.93309 A34 1.95992 -0.00004 0.00001 0.00007 0.00008 1.96000 A35 2.44652 0.00002 -0.00000 -0.00017 -0.00018 2.44635 A36 1.84597 0.00001 0.00002 -0.00001 0.00001 1.84599 A37 2.13126 -0.00001 0.00001 0.00004 0.00005 2.13131 A38 1.87351 0.00002 -0.00004 0.00007 0.00004 1.87355 A39 2.27823 -0.00000 0.00003 -0.00010 -0.00008 2.27816 A40 1.86999 0.00001 -0.00000 0.00003 0.00003 1.87001 A41 2.13279 0.00003 -0.00001 0.00027 0.00026 2.13304 A42 2.28029 -0.00004 0.00002 -0.00030 -0.00028 2.28001 A43 1.92997 -0.00004 -0.00001 -0.00031 -0.00032 1.92965 A44 1.91183 -0.00001 -0.00001 -0.00021 -0.00022 1.91161 A45 1.88551 0.00004 -0.00003 0.00034 0.00030 1.88581 A46 1.95077 0.00001 0.00007 -0.00017 -0.00010 1.95067 A47 1.87528 0.00001 -0.00007 0.00020 0.00013 1.87541 A48 1.90895 -0.00000 0.00005 0.00019 0.00024 1.90919 A49 1.88124 -0.00002 0.00004 -0.00010 -0.00006 1.88118 A50 1.96834 -0.00001 0.00006 -0.00009 -0.00003 1.96831 A51 1.91817 -0.00000 -0.00008 0.00001 -0.00007 1.91809 A52 1.89740 0.00001 -0.00002 0.00012 0.00010 1.89750 A53 1.89416 0.00001 -0.00007 0.00016 0.00009 1.89425 A54 1.90304 -0.00000 0.00006 -0.00009 -0.00003 1.90301 A55 1.90415 0.00000 0.00014 -0.00006 0.00008 1.90423 A56 1.92542 0.00003 -0.00008 0.00021 0.00013 1.92555 A57 1.93922 -0.00003 -0.00008 -0.00015 -0.00024 1.93898 A58 1.88754 -0.00001 0.00001 0.00007 0.00008 1.88762 A59 1.90227 0.00000 0.00003 -0.00003 0.00001 1.90227 A60 1.90437 -0.00000 -0.00000 -0.00004 -0.00004 1.90433 A61 1.88977 0.00002 0.00007 0.00014 0.00021 1.88997 A62 1.93165 -0.00002 -0.00003 -0.00017 -0.00020 1.93145 A63 1.96300 0.00002 -0.00010 0.00009 -0.00001 1.96299 A64 1.89656 -0.00000 -0.00005 0.00007 0.00002 1.89658 A65 1.87792 -0.00002 0.00003 -0.00001 0.00002 1.87794 A66 1.90310 -0.00000 0.00008 -0.00011 -0.00003 1.90307 A67 2.04493 -0.00005 -0.00013 0.00007 -0.00006 2.04487 A68 2.37480 0.00003 0.00010 -0.00012 -0.00001 2.37479 A69 1.85419 0.00002 0.00005 0.00003 0.00008 1.85427 A70 2.13285 -0.00001 0.00006 0.00006 0.00012 2.13296 A71 1.87104 0.00002 -0.00009 0.00010 0.00002 1.87105 A72 2.27922 -0.00001 0.00002 -0.00016 -0.00013 2.27909 A73 1.86919 0.00003 0.00005 0.00005 0.00011 1.86929 A74 2.13308 0.00000 -0.00008 0.00021 0.00013 2.13321 A75 2.28087 -0.00003 0.00003 -0.00027 -0.00024 2.28063 A76 1.94989 0.00001 -0.00003 0.00001 -0.00002 1.94987 A77 1.89438 -0.00001 -0.00009 -0.00016 -0.00024 1.89414 A78 1.88183 -0.00000 0.00003 0.00017 0.00020 1.88204 A79 1.92020 -0.00003 -0.00001 -0.00026 -0.00027 1.91993 A80 1.88966 0.00001 0.00012 0.00010 0.00022 1.88988 A81 1.92775 0.00002 -0.00002 0.00015 0.00012 1.92787 A82 1.87219 -0.00004 0.00010 -0.00025 -0.00015 1.87204 A83 1.93844 0.00006 -0.00016 0.00038 0.00023 1.93866 A84 1.96102 0.00000 0.00001 -0.00008 -0.00008 1.96095 A85 1.89184 -0.00001 0.00001 0.00001 0.00002 1.89187 A86 1.89614 0.00001 -0.00012 0.00015 0.00003 1.89617 A87 1.90240 -0.00003 0.00015 -0.00020 -0.00005 1.90235 A88 1.90469 0.00000 0.00005 -0.00000 0.00005 1.90473 A89 1.92084 -0.00003 0.00001 -0.00023 -0.00022 1.92062 A90 1.94122 0.00008 -0.00011 0.00042 0.00031 1.94154 A91 1.90268 0.00001 0.00008 -0.00003 0.00005 1.90273 A92 1.88809 -0.00003 -0.00001 0.00001 0.00000 1.88810 A93 1.90567 -0.00003 -0.00002 -0.00018 -0.00019 1.90548 A94 1.89881 0.00003 0.00016 0.00011 0.00027 1.89908 A95 1.95921 -0.00001 -0.00030 0.00010 -0.00021 1.95901 A96 1.92532 -0.00002 0.00003 -0.00020 -0.00017 1.92514 A97 1.88298 -0.00000 0.00004 0.00008 0.00012 1.88311 A98 1.89596 0.00000 -0.00005 0.00011 0.00006 1.89602 A99 1.90013 0.00000 0.00012 -0.00018 -0.00006 1.90007 A100 1.91455 0.00002 0.00006 0.00001 0.00006 1.91461 A101 2.17353 -0.00001 0.00003 -0.00005 -0.00002 2.17351 A102 2.19460 -0.00001 -0.00005 0.00002 -0.00004 2.19457 A103 2.11392 -0.00000 0.00001 0.00006 0.00007 2.11399 A104 1.88342 0.00000 -0.00001 0.00008 0.00007 1.88349 A105 2.28576 0.00000 -0.00000 -0.00013 -0.00014 2.28563 A106 1.86325 -0.00000 0.00000 0.00001 0.00002 1.86327 A107 2.12773 0.00001 -0.00006 0.00017 0.00011 2.12784 A108 2.29221 -0.00001 0.00005 -0.00018 -0.00013 2.29208 A109 1.90703 0.00000 -0.00001 0.00002 0.00001 1.90703 A110 1.88317 -0.00004 -0.00001 -0.00029 -0.00030 1.88287 A111 1.88184 0.00002 0.00015 0.00002 0.00017 1.88201 A112 1.92054 0.00005 -0.00001 0.00033 0.00032 1.92085 A113 1.93630 -0.00005 -0.00002 -0.00010 -0.00013 1.93618 A114 1.93362 0.00002 -0.00010 0.00002 -0.00008 1.93354 A115 1.88414 -0.00003 0.00013 -0.00021 -0.00008 1.88406 A116 1.94594 -0.00002 -0.00016 0.00001 -0.00015 1.94580 A117 1.94035 0.00006 -0.00001 0.00022 0.00021 1.94055 A118 1.89195 0.00003 -0.00003 0.00021 0.00017 1.89212 A119 1.88712 -0.00002 0.00001 -0.00008 -0.00007 1.88705 A120 1.91256 -0.00002 0.00007 -0.00015 -0.00008 1.91248 A121 1.89787 0.00000 -0.00008 0.00008 0.00000 1.89787 A122 1.93225 0.00001 0.00000 -0.00000 0.00000 1.93226 A123 1.94494 -0.00003 -0.00001 -0.00016 -0.00017 1.94477 A124 1.89812 -0.00000 0.00001 0.00005 0.00006 1.89818 A125 1.88676 0.00002 -0.00002 0.00015 0.00013 1.88689 A126 1.90279 0.00000 0.00009 -0.00011 -0.00002 1.90277 A127 1.89980 -0.00002 -0.00002 -0.00017 -0.00019 1.89961 A128 1.93693 0.00009 -0.00011 0.00044 0.00033 1.93726 A129 1.92801 0.00001 0.00008 0.00007 0.00014 1.92816 A130 1.88642 -0.00004 0.00001 -0.00017 -0.00016 1.88626 A131 1.90562 -0.00002 -0.00001 -0.00021 -0.00021 1.90541 A132 1.90634 -0.00003 0.00005 0.00002 0.00007 1.90641 A133 2.06924 -0.00007 -0.00015 0.00001 -0.00014 2.06911 A134 2.16816 0.00013 0.00008 0.00014 0.00022 2.16839 A135 2.04379 -0.00005 0.00009 -0.00018 -0.00008 2.04371 A136 2.07304 -0.00002 0.00001 -0.00006 -0.00005 2.07299 A137 2.12785 0.00004 -0.00008 0.00014 0.00006 2.12791 A138 2.08228 -0.00001 0.00007 -0.00008 -0.00001 2.08227 A139 2.09698 0.00002 -0.00007 0.00010 0.00003 2.09701 A140 2.09054 -0.00001 0.00003 -0.00005 -0.00001 2.09052 A141 2.09567 -0.00000 0.00003 -0.00005 -0.00002 2.09565 A142 2.09786 -0.00000 0.00004 -0.00002 0.00002 2.09788 A143 2.08626 -0.00001 -0.00000 -0.00003 -0.00004 2.08622 A144 2.09906 0.00001 -0.00004 0.00006 0.00001 2.09908 A145 2.09507 -0.00002 0.00002 -0.00008 -0.00006 2.09501 A146 2.09594 0.00002 -0.00001 0.00004 0.00003 2.09597 A147 2.09218 0.00000 -0.00002 0.00004 0.00003 2.09221 A148 2.12191 0.00002 -0.00003 0.00007 0.00004 2.12195 A149 2.09176 -0.00001 0.00002 -0.00014 -0.00012 2.09165 A150 2.06950 -0.00000 0.00002 0.00006 0.00008 2.06957 A151 3.19332 -0.00010 -0.00015 -0.00026 -0.00041 3.19292 A152 3.14717 -0.00003 -0.00009 -0.00037 -0.00046 3.14671 D1 -0.55217 -0.00001 0.00041 0.00040 0.00081 -0.55135 D2 -2.33688 -0.00000 0.00049 -0.00006 0.00043 -2.33645 D3 2.58385 0.00002 0.00050 0.00077 0.00127 2.58512 D4 -0.02575 -0.00003 -0.00046 -0.00068 -0.00114 -0.02689 D5 2.71956 -0.00014 -0.00046 -0.00101 -0.00148 2.71808 D6 -0.26313 0.00006 -0.00006 0.00068 0.00062 -0.26251 D7 2.56169 0.00002 0.00013 0.00009 0.00023 2.56191 D8 -2.06900 0.00007 0.00003 0.00024 0.00026 -2.06874 D9 0.75581 0.00003 0.00022 -0.00034 -0.00013 0.75569 D10 1.09770 0.00001 -0.00012 -0.00018 -0.00030 1.09740 D11 -2.36066 -0.00003 0.00008 -0.00077 -0.00069 -2.36136 D12 1.77895 -0.00014 -0.00003 -0.00076 -0.00079 1.77815 D13 -1.19280 -0.00011 -0.00028 -0.00057 -0.00084 -1.19364 D14 -0.96555 -0.00004 -0.00004 -0.00046 -0.00049 -0.96605 D15 2.34589 -0.00001 -0.00028 -0.00026 -0.00054 2.34534 D16 0.96632 -0.00001 -0.00024 -0.00018 -0.00042 0.96590 D17 -0.95199 -0.00001 0.00001 -0.00031 -0.00030 -0.95229 D18 0.59285 0.00005 0.00034 0.00071 0.00104 0.59389 D19 -0.55177 -0.00002 -0.00018 -0.00019 -0.00037 -0.55214 D20 1.46753 -0.00012 0.00001 -0.00036 -0.00035 1.46718 D21 -2.68062 -0.00003 -0.00005 -0.00024 -0.00029 -2.68091 D22 2.37515 0.00002 0.00016 0.00034 0.00050 2.37565 D23 -1.88874 -0.00008 0.00035 0.00017 0.00052 -1.88822 D24 0.24630 0.00002 0.00029 0.00029 0.00058 0.24688 D25 -0.45520 0.00004 0.00029 0.00038 0.00067 -0.45453 D26 2.89521 0.00006 0.00016 0.00080 0.00097 2.89618 D27 2.87177 -0.00001 -0.00003 -0.00005 -0.00008 2.87169 D28 -0.06101 0.00001 -0.00015 0.00037 0.00022 -0.06079 D29 0.20527 -0.00003 0.00001 -0.00055 -0.00055 0.20472 D30 -2.91781 -0.00005 -0.00003 -0.00119 -0.00123 -2.91904 D31 -3.12589 0.00001 0.00031 -0.00007 0.00024 -3.12565 D32 0.03421 -0.00001 0.00026 -0.00070 -0.00044 0.03377 D33 -2.77234 0.00003 -0.00020 0.00064 0.00044 -2.77190 D34 0.06510 -0.00001 -0.00002 0.00010 0.00007 0.06518 D35 0.51818 0.00000 -0.00014 -0.00052 -0.00066 0.51752 D36 -2.92756 -0.00005 0.00004 -0.00107 -0.00103 -2.92859 D37 -0.04543 0.00001 0.00019 -0.00053 -0.00035 -0.04577 D38 3.11142 -0.00001 -0.00017 -0.00046 -0.00062 3.11079 D39 2.96122 0.00002 0.00011 0.00050 0.00061 2.96183 D40 -0.16512 -0.00000 -0.00024 0.00057 0.00033 -0.16479 D41 0.18230 -0.00001 0.00027 0.00029 0.00056 0.18285 D42 -1.97523 0.00001 0.00019 0.00086 0.00105 -1.97418 D43 2.22996 0.00000 0.00016 0.00055 0.00072 2.23067 D44 -2.79598 -0.00003 0.00035 -0.00096 -0.00061 -2.79659 D45 1.32968 -0.00001 0.00027 -0.00039 -0.00012 1.32956 D46 -0.74832 -0.00002 0.00024 -0.00070 -0.00046 -0.74878 D47 0.73144 -0.00000 -0.00003 -0.00051 -0.00054 0.73090 D48 -1.31834 0.00013 0.00018 -0.00079 -0.00061 -1.31895 D49 2.84969 0.00002 -0.00008 -0.00063 -0.00071 2.84899 D50 -2.41927 -0.00002 0.00069 -0.00079 -0.00009 -2.41936 D51 1.81414 0.00011 0.00090 -0.00107 -0.00016 1.81397 D52 -0.30101 0.00000 0.00064 -0.00090 -0.00026 -0.30127 D53 0.15352 0.00003 0.00013 0.00072 0.00084 0.15435 D54 -3.11053 0.00001 0.00031 0.00056 0.00087 -3.10966 D55 -2.98048 0.00004 -0.00048 0.00095 0.00047 -2.98001 D56 0.03866 0.00002 -0.00030 0.00079 0.00050 0.03915 D57 -0.00713 0.00000 -0.00035 -0.00024 -0.00060 -0.00773 D58 3.12220 -0.00001 -0.00053 -0.00018 -0.00072 3.12148 D59 3.12623 -0.00001 0.00030 -0.00049 -0.00020 3.12603 D60 -0.02763 -0.00002 0.00012 -0.00044 -0.00031 -0.02794 D61 2.94913 -0.00005 0.00058 -0.00103 -0.00045 2.94868 D62 -0.03518 -0.00002 0.00036 -0.00085 -0.00049 -0.03567 D63 -0.23644 -0.00004 0.00063 -0.00056 0.00006 -0.23638 D64 3.06243 -0.00001 0.00041 -0.00039 0.00003 3.06246 D65 0.01875 0.00000 -0.00029 0.00060 0.00031 0.01906 D66 -3.13203 0.00001 -0.00021 0.00037 0.00016 -3.13188 D67 -3.08283 -0.00001 -0.00034 0.00017 -0.00017 -3.08300 D68 0.04957 -0.00001 -0.00026 -0.00006 -0.00032 0.04925 D69 -0.08557 0.00001 0.00021 0.00068 0.00089 -0.08469 D70 2.03473 -0.00002 0.00012 0.00025 0.00037 2.03511 D71 -2.15990 -0.00000 0.00007 0.00044 0.00050 -2.15940 D72 3.00748 0.00002 0.00027 0.00118 0.00146 3.00894 D73 -1.15540 -0.00001 0.00018 0.00076 0.00094 -1.15445 D74 0.93315 0.00001 0.00012 0.00095 0.00107 0.93423 D75 0.15235 0.00001 -0.00010 0.00123 0.00114 0.15349 D76 2.17808 -0.00003 -0.00004 0.00111 0.00107 2.17915 D77 -1.98101 -0.00002 0.00005 0.00112 0.00117 -1.97985 D78 -3.01206 0.00005 -0.00061 0.00159 0.00098 -3.01109 D79 -0.98633 0.00002 -0.00056 0.00147 0.00091 -0.98542 D80 1.13776 0.00003 -0.00047 0.00147 0.00101 1.13877 D81 3.10688 0.00008 -0.00085 0.00098 0.00013 3.10701 D82 -0.06708 0.00003 0.00007 0.00023 0.00031 -0.06678 D83 -0.01476 0.00004 -0.00040 0.00067 0.00027 -0.01449 D84 3.09446 -0.00001 0.00052 -0.00008 0.00045 3.09491 D85 0.01679 -0.00002 0.00057 -0.00016 0.00041 0.01720 D86 -3.11237 -0.00007 0.00084 -0.00101 -0.00018 -3.11254 D87 3.13969 0.00001 0.00014 0.00013 0.00028 3.13997 D88 0.01053 -0.00004 0.00042 -0.00072 -0.00031 0.01023 D89 0.01325 -0.00003 0.00023 -0.00036 -0.00013 0.01312 D90 -3.09549 0.00002 -0.00071 0.00040 -0.00031 -3.09580 D91 3.13989 -0.00004 0.00083 -0.00061 0.00022 3.14011 D92 0.03115 0.00002 -0.00011 0.00015 0.00004 0.03119 D93 -0.00639 0.00001 0.00004 -0.00010 -0.00006 -0.00645 D94 3.13296 -0.00002 -0.00001 -0.00042 -0.00043 3.13253 D95 -3.13368 0.00001 -0.00054 0.00014 -0.00040 -3.13408 D96 0.00566 -0.00001 -0.00059 -0.00018 -0.00076 0.00490 D97 0.01091 -0.00000 -0.00111 0.00004 -0.00107 0.00984 D98 2.09875 0.00004 -0.00114 0.00027 -0.00086 2.09788 D99 -2.09514 0.00005 -0.00117 0.00014 -0.00103 -2.09616 D100 3.13529 -0.00001 -0.00041 -0.00026 -0.00067 3.13462 D101 -1.06006 0.00003 -0.00044 -0.00002 -0.00046 -1.06053 D102 1.02923 0.00004 -0.00047 -0.00015 -0.00062 1.02861 D103 1.13830 0.00005 0.00104 -0.00040 0.00064 1.13894 D104 -1.93342 0.00004 0.00055 -0.00003 0.00052 -1.93290 D105 -0.94759 0.00000 0.00105 -0.00024 0.00081 -0.94677 D106 2.26388 -0.00000 0.00057 0.00013 0.00070 2.26457 D107 -3.02260 0.00001 0.00071 0.00002 0.00073 -3.02188 D108 0.18886 0.00001 0.00022 0.00039 0.00061 0.18947 D109 0.00663 0.00000 -0.00027 0.00074 0.00047 0.00710 D110 3.13122 0.00002 0.00012 0.00066 0.00079 3.13200 D111 -3.11433 -0.00002 -0.00031 0.00003 -0.00029 -3.11462 D112 0.01025 0.00000 0.00008 -0.00005 0.00003 0.01028 D113 3.09992 0.00002 -0.00078 0.00003 -0.00075 3.09917 D114 -1.08870 0.00002 -0.00074 0.00006 -0.00068 -1.08938 D115 1.03864 0.00001 -0.00068 -0.00011 -0.00079 1.03785 D116 -1.04837 -0.00002 -0.00075 -0.00058 -0.00134 -1.04971 D117 1.04619 -0.00002 -0.00072 -0.00055 -0.00127 1.04493 D118 -3.10966 -0.00003 -0.00065 -0.00072 -0.00137 -3.11103 D119 1.04598 -0.00001 -0.00070 -0.00033 -0.00102 1.04496 D120 3.14054 -0.00001 -0.00066 -0.00029 -0.00095 3.13959 D121 -1.01531 -0.00002 -0.00059 -0.00046 -0.00106 -1.01637 D122 -3.04680 -0.00005 -0.00149 -0.00105 -0.00255 -3.04934 D123 -0.97567 -0.00003 -0.00145 -0.00087 -0.00233 -0.97800 D124 1.13871 -0.00004 -0.00157 -0.00089 -0.00246 1.13625 D125 1.09115 0.00001 -0.00152 -0.00039 -0.00191 1.08923 D126 -3.12091 0.00002 -0.00148 -0.00021 -0.00169 -3.12261 D127 -1.00653 0.00002 -0.00160 -0.00023 -0.00182 -1.00836 D128 -0.98333 -0.00001 -0.00151 -0.00066 -0.00217 -0.98550 D129 1.08780 0.00000 -0.00147 -0.00048 -0.00195 1.08585 D130 -3.08101 -0.00000 -0.00159 -0.00049 -0.00208 -3.08309 D131 -2.99784 0.00001 -0.00042 0.00033 -0.00009 -2.99793 D132 -0.92084 0.00001 -0.00046 0.00041 -0.00006 -0.92089 D133 1.21260 0.00001 -0.00044 0.00019 -0.00025 1.21236 D134 -0.91521 -0.00001 -0.00049 0.00026 -0.00023 -0.91544 D135 1.16179 -0.00001 -0.00053 0.00033 -0.00020 1.16160 D136 -2.98795 -0.00001 -0.00051 0.00012 -0.00039 -2.98834 D137 1.20552 0.00000 -0.00041 0.00028 -0.00014 1.20538 D138 -3.00066 0.00000 -0.00045 0.00035 -0.00010 -3.00076 D139 -0.86722 -0.00000 -0.00043 0.00014 -0.00029 -0.86751 D140 0.00528 0.00001 0.00010 -0.00010 0.00000 0.00528 D141 -3.12606 0.00001 0.00002 0.00015 0.00017 -3.12589 D142 3.13320 0.00000 -0.00010 -0.00003 -0.00013 3.13308 D143 0.00187 -0.00000 -0.00018 0.00022 0.00004 0.00191 D144 -3.04472 -0.00001 0.00014 0.00029 0.00043 -3.04428 D145 -0.98026 -0.00001 0.00013 0.00037 0.00050 -0.97976 D146 1.15582 -0.00000 0.00021 0.00033 0.00054 1.15636 D147 1.13316 0.00002 0.00027 0.00066 0.00093 1.13410 D148 -3.08557 0.00002 0.00026 0.00074 0.00100 -3.08457 D149 -0.94949 0.00002 0.00035 0.00069 0.00104 -0.94845 D150 -0.97505 -0.00000 0.00024 0.00057 0.00081 -0.97424 D151 1.08940 0.00000 0.00022 0.00065 0.00088 1.09028 D152 -3.05770 0.00001 0.00031 0.00061 0.00092 -3.05678 D153 3.11944 0.00002 0.00011 0.00122 0.00133 3.12077 D154 -1.07652 0.00001 0.00024 0.00105 0.00129 -1.07524 D155 1.03773 0.00000 0.00015 0.00095 0.00110 1.03883 D156 -1.02532 0.00001 0.00001 0.00097 0.00098 -1.02434 D157 1.06190 -0.00000 0.00014 0.00079 0.00094 1.06283 D158 -3.10703 -0.00001 0.00005 0.00070 0.00075 -3.10628 D159 1.05983 0.00001 0.00013 0.00102 0.00116 1.06099 D160 -3.13613 0.00001 0.00026 0.00085 0.00111 -3.13502 D161 -1.02188 -0.00000 0.00018 0.00075 0.00093 -1.02095 D162 3.10266 0.00000 -0.00045 -0.00015 -0.00060 3.10207 D163 -1.09786 0.00001 -0.00047 0.00008 -0.00039 -1.09825 D164 1.02458 -0.00000 -0.00051 -0.00023 -0.00074 1.02385 D165 0.99028 -0.00002 -0.00050 -0.00031 -0.00082 0.98947 D166 3.07295 -0.00001 -0.00053 -0.00008 -0.00061 3.07234 D167 -1.08780 -0.00002 -0.00056 -0.00039 -0.00095 -1.08875 D168 -1.11324 -0.00000 -0.00054 -0.00015 -0.00069 -1.11393 D169 0.96943 0.00001 -0.00057 0.00008 -0.00049 0.96894 D170 3.09187 -0.00001 -0.00060 -0.00023 -0.00083 3.09104 D171 -0.00250 0.00002 -0.00028 0.00050 0.00022 -0.00227 D172 -3.14155 0.00005 -0.00022 0.00086 0.00064 -3.14091 D173 -3.13000 -0.00004 0.00003 -0.00047 -0.00044 -3.13044 D174 0.01414 -0.00001 0.00009 -0.00012 -0.00003 0.01411 D175 -3.12890 0.00000 -0.00032 0.00099 0.00068 -3.12822 D176 -1.05264 0.00001 -0.00037 0.00112 0.00075 -1.05188 D177 1.08719 0.00001 -0.00040 0.00109 0.00069 1.08788 D178 1.08966 0.00002 -0.00029 0.00114 0.00085 1.09051 D179 -3.11726 0.00003 -0.00035 0.00127 0.00092 -3.11634 D180 -0.97744 0.00003 -0.00038 0.00124 0.00087 -0.97657 D181 -1.05643 -0.00000 -0.00015 0.00096 0.00081 -1.05562 D182 1.01983 0.00000 -0.00020 0.00109 0.00089 1.02072 D183 -3.12353 0.00001 -0.00023 0.00106 0.00083 -3.12270 D184 -3.13869 0.00000 0.00022 -0.00060 -0.00038 -3.13907 D185 -1.05440 0.00001 0.00019 -0.00049 -0.00030 -1.05470 D186 1.06651 -0.00001 0.00030 -0.00074 -0.00044 1.06608 D187 -1.05943 0.00001 0.00020 -0.00056 -0.00037 -1.05979 D188 1.02487 0.00001 0.00017 -0.00045 -0.00029 1.02458 D189 -3.13741 -0.00000 0.00027 -0.00070 -0.00043 -3.13784 D190 1.08825 -0.00001 0.00009 -0.00046 -0.00036 1.08788 D191 -3.11065 -0.00001 0.00006 -0.00035 -0.00028 -3.11093 D192 -0.98974 -0.00002 0.00017 -0.00060 -0.00042 -0.99016 D193 3.09173 -0.00000 0.00067 0.00042 0.00110 3.09283 D194 -1.11750 -0.00001 0.00060 0.00038 0.00098 -1.11652 D195 0.99958 0.00003 0.00064 0.00074 0.00139 1.00097 D196 1.00413 0.00001 0.00060 0.00045 0.00106 1.00519 D197 3.07809 0.00001 0.00053 0.00040 0.00094 3.07903 D198 -1.08801 0.00004 0.00058 0.00077 0.00135 -1.08666 D199 -1.13439 -0.00002 0.00070 0.00009 0.00079 -1.13360 D200 0.93956 -0.00003 0.00063 0.00004 0.00068 0.94024 D201 3.05665 0.00000 0.00068 0.00041 0.00109 3.05773 D202 0.04559 -0.00001 -0.00022 -0.00017 -0.00039 0.04520 D203 -3.08983 -0.00002 -0.00034 -0.00021 -0.00055 -3.09038 D204 3.12229 -0.00000 0.00023 -0.00049 -0.00027 3.12202 D205 -0.01313 -0.00001 0.00011 -0.00054 -0.00043 -0.01356 D206 3.08526 0.00001 0.00038 0.00017 0.00055 3.08581 D207 -0.05052 0.00002 0.00025 0.00033 0.00058 -0.04994 D208 0.01260 0.00001 -0.00008 0.00052 0.00044 0.01304 D209 -3.12318 0.00002 -0.00022 0.00068 0.00047 -3.12271 D210 -3.13975 0.00000 -0.00003 0.00018 0.00015 -3.13960 D211 0.00469 0.00000 -0.00003 0.00019 0.00016 0.00485 D212 0.00804 -0.00000 -0.00014 0.00014 -0.00000 0.00804 D213 -3.13069 -0.00000 -0.00014 0.00015 0.00000 -3.13069 D214 -3.14061 -0.00000 -0.00002 -0.00002 -0.00004 -3.14065 D215 0.00473 0.00000 -0.00008 0.00020 0.00011 0.00484 D216 0.00384 -0.00000 -0.00003 -0.00001 -0.00004 0.00380 D217 -3.13401 0.00000 -0.00009 0.00021 0.00012 -3.13389 D218 3.13380 -0.00001 0.00013 -0.00027 -0.00013 3.13367 D219 -0.00521 -0.00000 0.00011 -0.00022 -0.00010 -0.00532 D220 -0.00404 0.00000 0.00007 -0.00005 0.00003 -0.00402 D221 3.14013 0.00000 0.00005 0.00000 0.00006 3.14018 D222 -0.00372 -0.00000 -0.00003 -0.00015 -0.00018 -0.00391 D223 3.13213 -0.00001 0.00010 -0.00031 -0.00021 3.13192 D224 3.14044 -0.00000 -0.00005 -0.00011 -0.00015 3.14029 D225 -0.00689 -0.00001 0.00008 -0.00027 -0.00018 -0.00707 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.009062 0.001800 NO RMS Displacement 0.001769 0.001200 NO Predicted change in Energy=-1.074256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS4 Framework group C1[X(C27H39BN6NiS4)] Deg. of freedom 228 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 -0.978749 -0.716310 0.041417 2 16 0 -2.003905 0.379167 -1.618824 3 16 0 -3.979196 0.354939 -1.056788 4 16 0 -3.813100 1.199435 0.793276 5 16 0 -2.402594 -0.059284 1.651958 6 7 0 1.466741 -0.255010 1.192018 7 7 0 0.487404 -1.593435 2.612333 8 7 0 1.471633 -0.702060 -1.285324 9 7 0 0.228854 -2.169529 -2.314199 10 7 0 1.118812 1.664163 -0.477636 11 7 0 -0.112460 3.465180 -0.282301 12 5 0 1.907030 0.322602 -0.190037 13 6 0 0.355482 -1.038348 1.370025 14 6 0 2.240435 -0.263863 2.347658 15 1 0 3.161564 0.304460 2.429772 16 6 0 1.632020 -1.090295 3.235566 17 1 0 1.914278 -1.375309 4.242610 18 6 0 -0.294434 -2.714200 3.229734 19 6 0 -1.170584 -3.402068 2.178195 20 1 0 -1.688521 -4.241253 2.668659 21 1 0 -1.922194 -2.728944 1.744838 22 1 0 -0.538942 -3.804962 1.368509 23 6 0 -1.128642 -2.173949 4.401272 24 1 0 -1.625604 -3.016285 4.908754 25 1 0 -0.477754 -1.667305 5.133525 26 1 0 -1.893278 -1.466759 4.049546 27 6 0 0.708529 -3.764308 3.755790 28 1 0 0.142713 -4.653126 4.074384 29 1 0 1.413297 -4.060638 2.962226 30 1 0 1.278042 -3.403331 4.625097 31 6 0 0.259551 -1.325029 -1.244647 32 6 0 2.178425 -1.117905 -2.406372 33 1 0 3.166578 -0.734956 -2.642448 34 6 0 1.409200 -2.036318 -3.048817 35 1 0 1.596917 -2.608923 -3.950372 36 6 0 -0.822167 -3.163085 -2.701300 37 6 0 -1.931287 -3.255781 -1.646634 38 1 0 -2.605409 -4.072118 -1.952005 39 1 0 -1.516845 -3.499554 -0.656926 40 1 0 -2.514852 -2.328035 -1.571333 41 6 0 -1.417481 -2.742117 -4.055075 42 1 0 -2.177656 -3.478787 -4.359969 43 1 0 -1.891886 -1.752326 -3.967311 44 1 0 -0.642289 -2.703924 -4.837639 45 6 0 -0.146976 -4.544148 -2.815670 46 1 0 -0.913991 -5.295086 -3.060189 47 1 0 0.616494 -4.570274 -3.607866 48 1 0 0.323723 -4.820384 -1.857648 49 6 0 0.328589 2.360377 0.342857 50 1 0 0.063511 2.052935 1.350238 51 6 0 1.172395 2.339058 -1.682187 52 1 0 1.762105 1.959795 -2.513056 53 6 0 0.408042 3.464812 -1.567326 54 1 0 0.187316 4.255907 -2.275561 55 6 0 -1.020383 4.526627 0.259648 56 6 0 -1.394573 4.182204 1.704333 57 1 0 -2.070696 4.966152 2.075398 58 1 0 -1.916923 3.214561 1.766010 59 1 0 -0.503462 4.162887 2.352849 60 6 0 -0.262717 5.863288 0.215707 61 1 0 -0.916930 6.653838 0.613799 62 1 0 0.649070 5.814596 0.831587 63 1 0 0.014409 6.134979 -0.814953 64 6 0 -2.270379 4.578380 -0.634205 65 1 0 -2.972348 5.319085 -0.221195 66 1 0 -2.010340 4.888187 -1.658952 67 1 0 -2.761822 3.593168 -0.666770 68 6 0 3.509287 0.579782 -0.216851 69 6 0 4.373965 -0.534618 -0.125938 70 1 0 3.936553 -1.540980 -0.083538 71 6 0 5.763793 -0.390157 -0.081629 72 1 0 6.405987 -1.272947 -0.013098 73 6 0 6.332903 0.892051 -0.121896 74 1 0 7.419186 1.012991 -0.088538 75 6 0 5.500764 2.013522 -0.200208 76 1 0 5.935270 3.017046 -0.224560 77 6 0 4.106380 1.853809 -0.244548 78 1 0 3.477565 2.749686 -0.296464 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0864323 0.0812902 0.0669925 Standard basis: def2TZVPP (5D, 7F) There are 2081 symmetry adapted cartesian basis functions of A symmetry. There are 1832 symmetry adapted basis functions of A symmetry. 1832 basis functions, 2803 primitive gaussians, 2081 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6839.0847134355 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 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= 78. 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= 232903 NPrTT= 650294 LenC2= 180351 LenP2D= 345938. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 110 by ecpmxn. NBasis= 1832 RedAO= T EigKep= 6.39D-06 NBF= 1832 NBsUse= 1832 1.00D-06 EigRej= -1.00D+00 NBFU= 1832 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000414 0.000249 -0.000764 Ang= 0.10 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= 71912448. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2515. Iteration 1 A*A^-1 deviation from orthogonality is 4.42D-15 for 2245 660. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1754. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 4089 86. Error on total polarization charges = 0.02421 SCF Done: E(RMN15L) = -4506.15109790 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 232903 NPrTT= 650294 LenC2= 180351 LenP2D= 345938. 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 -0.000113795 0.000011862 0.000054047 2 16 0.000073696 0.000050148 -0.000041734 3 16 -0.000019731 -0.000066621 0.000004518 4 16 0.000029843 0.000043222 -0.000002642 5 16 -0.000009302 -0.000061287 -0.000020081 6 7 -0.000002833 0.000005632 0.000079113 7 7 -0.000012716 0.000035878 0.000040519 8 7 -0.000031288 -0.000049072 -0.000070202 9 7 -0.000005706 0.000026617 0.000026434 10 7 -0.000018984 -0.000045243 -0.000037109 11 7 -0.000040733 -0.000057628 0.000053301 12 5 0.000004295 0.000010724 0.000020797 13 6 0.000061154 0.000009939 -0.000050216 14 6 -0.000057860 0.000013249 -0.000003146 15 1 0.000004504 -0.000022754 0.000007188 16 6 0.000033525 -0.000007273 -0.000013960 17 1 0.000004119 -0.000006383 0.000000848 18 6 -0.000010232 -0.000006093 0.000004511 19 6 0.000006941 -0.000008811 0.000014145 20 1 0.000005140 0.000001440 0.000006049 21 1 0.000002151 -0.000004863 0.000001545 22 1 -0.000000727 -0.000005514 -0.000011991 23 6 0.000005237 -0.000001454 0.000000765 24 1 0.000001071 -0.000006735 -0.000006057 25 1 -0.000008784 0.000013763 0.000005195 26 1 0.000006123 0.000009195 0.000012492 27 6 -0.000012416 0.000014526 -0.000035637 28 1 -0.000004864 -0.000000875 0.000000527 29 1 0.000003500 -0.000003282 0.000000437 30 1 0.000008121 -0.000005492 -0.000002611 31 6 0.000014310 -0.000017358 -0.000004855 32 6 0.000040074 -0.000041399 0.000045276 33 1 -0.000024397 -0.000008092 0.000004228 34 6 0.000009392 0.000044981 -0.000028260 35 1 0.000003334 -0.000001171 0.000010326 36 6 -0.000015505 -0.000008567 0.000010316 37 6 -0.000009557 0.000007843 -0.000017721 38 1 0.000012675 -0.000000805 0.000006669 39 1 -0.000021358 -0.000017049 -0.000003616 40 1 0.000009881 0.000015085 0.000006097 41 6 0.000020431 0.000000345 -0.000002130 42 1 0.000001919 0.000005023 -0.000006787 43 1 -0.000001144 0.000011660 -0.000005014 44 1 -0.000009856 -0.000019780 -0.000006790 45 6 0.000000465 0.000025444 -0.000000140 46 1 -0.000000222 0.000001774 -0.000008252 47 1 0.000020027 0.000013184 -0.000012264 48 1 0.000002004 0.000004257 -0.000005658 49 6 0.000020054 0.000035926 0.000027243 50 1 0.000007045 -0.000024777 -0.000001658 51 6 -0.000035947 0.000024345 -0.000055109 52 1 -0.000011330 -0.000007280 0.000016689 53 6 0.000084441 0.000039237 -0.000000713 54 1 -0.000006505 -0.000011131 0.000024942 55 6 -0.000006915 0.000034509 -0.000013802 56 6 0.000014188 0.000001003 0.000008628 57 1 0.000003164 -0.000004576 -0.000011358 58 1 0.000014935 -0.000000787 0.000028948 59 1 -0.000024946 -0.000016297 -0.000009319 60 6 -0.000004501 0.000010742 -0.000017263 61 1 -0.000004625 0.000005180 -0.000003406 62 1 0.000000226 -0.000005548 -0.000000757 63 1 0.000007956 -0.000003385 0.000008677 64 6 0.000035859 0.000018563 0.000004495 65 1 0.000002706 -0.000001755 0.000001447 66 1 -0.000030078 -0.000019215 -0.000002722 67 1 -0.000008655 -0.000016093 0.000013041 68 6 -0.000005994 0.000039945 -0.000069803 69 6 0.000023958 0.000027181 -0.000026099 70 1 -0.000003908 0.000008661 -0.000009987 71 6 -0.000017235 -0.000009536 0.000001345 72 1 -0.000007098 0.000003605 -0.000011524 73 6 -0.000030163 -0.000027371 -0.000013271 74 1 -0.000008630 -0.000008525 0.000005112 75 6 0.000006988 0.000001293 0.000035852 76 1 -0.000000981 -0.000001549 0.000010775 77 6 0.000031027 -0.000004645 0.000025899 78 1 0.000003041 0.000010086 0.000015226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113795 RMS 0.000024393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087821 RMS 0.000019658 Search for a local minimum. Step number 19 out of a maximum of 468 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 9 10 11 12 13 14 15 16 17 18 19 DE= -2.82D-06 DEPred=-1.07D-06 R= 2.62D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 8.4853D-01 3.5839D-02 Trust test= 2.62D+00 RLast= 1.19D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 1 1 1 -1 1 -1 1 0 0 1 -1 0 0 1 0 Eigenvalues --- 0.00258 0.00312 0.00332 0.00358 0.00397 Eigenvalues --- 0.00429 0.00438 0.00462 0.00512 0.00577 Eigenvalues --- 0.00597 0.00711 0.00972 0.01217 0.01267 Eigenvalues --- 0.01341 0.01463 0.01526 0.01600 0.01646 Eigenvalues --- 0.01912 0.01974 0.02082 0.02134 0.02221 Eigenvalues --- 0.02229 0.02245 0.02264 0.02282 0.02295 Eigenvalues --- 0.02315 0.02388 0.02479 0.02510 0.02517 Eigenvalues --- 0.02540 0.02586 0.02596 0.02597 0.02725 Eigenvalues --- 0.03051 0.03170 0.03542 0.03840 0.04171 Eigenvalues --- 0.04271 0.04554 0.04703 0.04867 0.05221 Eigenvalues --- 0.05289 0.05372 0.05420 0.05478 0.05520 Eigenvalues --- 0.05524 0.05544 0.05579 0.05597 0.05626 Eigenvalues --- 0.05672 0.05711 0.05739 0.05776 0.05814 Eigenvalues --- 0.05847 0.05861 0.05878 0.05937 0.05950 Eigenvalues --- 0.06031 0.06083 0.06117 0.06433 0.06724 Eigenvalues --- 0.07176 0.08017 0.09263 0.10905 0.12123 Eigenvalues --- 0.13101 0.13314 0.13817 0.14681 0.15062 Eigenvalues --- 0.15184 0.15510 0.15589 0.15703 0.15795 Eigenvalues --- 0.15843 0.15902 0.15921 0.15989 0.15993 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 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16020 0.16066 Eigenvalues --- 0.16076 0.16099 0.16141 0.16267 0.16294 Eigenvalues --- 0.16496 0.16725 0.17111 0.17630 0.18422 Eigenvalues --- 0.19926 0.21434 0.21975 0.22007 0.22043 Eigenvalues --- 0.22797 0.22923 0.23026 0.23199 0.23484 Eigenvalues --- 0.23605 0.23924 0.24401 0.24924 0.25161 Eigenvalues --- 0.25448 0.25984 0.26328 0.26946 0.28055 Eigenvalues --- 0.28916 0.29246 0.29323 0.29447 0.29815 Eigenvalues --- 0.29938 0.30013 0.30112 0.30465 0.30730 Eigenvalues --- 0.30765 0.31329 0.31724 0.32899 0.33408 Eigenvalues --- 0.36033 0.38835 0.40458 0.40999 0.42152 Eigenvalues --- 0.42532 0.44378 0.44441 0.45543 0.46623 Eigenvalues --- 0.46817 0.47463 0.48057 0.48408 0.49214 Eigenvalues --- 0.49386 0.50434 0.50787 0.51010 0.51203 Eigenvalues --- 0.51254 0.51281 0.51303 0.51313 0.51318 Eigenvalues --- 0.51338 0.51351 0.51357 0.51372 0.51384 Eigenvalues --- 0.51389 0.51401 0.51408 0.51415 0.51431 Eigenvalues --- 0.51446 0.51468 0.51479 0.51502 0.51535 Eigenvalues --- 0.51622 0.51656 0.51740 0.52158 0.52845 Eigenvalues --- 0.53513 0.56036 0.56546 0.56766 0.57443 Eigenvalues --- 0.57590 0.57616 0.57632 0.57658 0.57669 Eigenvalues --- 0.57690 0.57704 0.57727 0.57762 0.57849 Eigenvalues --- 0.57975 0.58573 0.79551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.04538232D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33389 0.15051 -0.47412 -0.05871 -0.07431 RFO-DIIS coefs: 0.07410 0.01499 0.02490 0.01159 -0.00286 Iteration 1 RMS(Cart)= 0.00175213 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22869 0.00002 -0.00016 0.00025 0.00009 4.22878 R2 4.24783 -0.00001 -0.00036 0.00010 -0.00027 4.24757 R3 3.60986 0.00006 0.00018 0.00006 0.00023 3.61009 R4 3.56447 -0.00002 -0.00001 -0.00006 -0.00006 3.56441 R5 3.88119 0.00003 -0.00006 0.00016 0.00009 3.88128 R6 3.85592 0.00001 0.00013 0.00001 0.00014 3.85606 R7 3.92373 -0.00002 -0.00008 -0.00001 -0.00009 3.92365 R8 2.95037 0.00003 0.00000 0.00013 0.00014 2.95051 R9 2.59120 -0.00002 0.00007 -0.00008 -0.00001 2.59119 R10 2.62814 -0.00002 -0.00000 -0.00000 -0.00000 2.62813 R11 2.58337 0.00006 0.00015 -0.00004 0.00011 2.58348 R12 2.64002 -0.00001 0.00001 -0.00002 -0.00002 2.64000 R13 2.83369 -0.00002 0.00005 -0.00015 -0.00010 2.83359 R14 2.95134 -0.00001 0.00013 -0.00010 0.00003 2.95137 R15 2.57647 -0.00004 -0.00004 -0.00001 -0.00005 2.57642 R16 2.62477 0.00002 0.00010 0.00004 0.00014 2.62490 R17 2.57590 -0.00004 0.00015 -0.00017 -0.00002 2.57588 R18 2.63928 0.00000 -0.00001 -0.00002 -0.00002 2.63926 R19 2.82932 -0.00004 0.00009 -0.00025 -0.00016 2.82916 R20 2.99018 -0.00002 0.00013 -0.00014 -0.00001 2.99017 R21 2.52289 -0.00005 0.00011 -0.00013 -0.00003 2.52286 R22 2.61117 -0.00002 0.00008 -0.00004 0.00004 2.61121 R23 2.53951 -0.00003 -0.00001 -0.00002 -0.00003 2.53948 R24 2.61999 0.00004 -0.00002 0.00010 0.00008 2.62007 R25 2.83125 -0.00001 0.00008 -0.00002 0.00006 2.83131 R26 3.06700 0.00003 -0.00019 0.00028 0.00009 3.06709 R27 2.05121 -0.00002 0.00009 -0.00011 -0.00001 2.05120 R28 2.56442 -0.00005 -0.00003 -0.00005 -0.00007 2.56435 R29 2.04845 -0.00001 0.00011 -0.00009 0.00002 2.04846 R30 2.89476 0.00002 0.00003 0.00005 0.00008 2.89484 R31 2.90322 0.00000 0.00011 -0.00011 -0.00000 2.90322 R32 2.91863 -0.00002 0.00022 -0.00020 0.00002 2.91865 R33 2.08131 0.00000 0.00003 0.00000 0.00003 2.08135 R34 2.07510 0.00000 -0.00004 0.00003 -0.00001 2.07508 R35 2.08461 -0.00000 -0.00002 -0.00000 -0.00002 2.08459 R36 2.08217 -0.00001 -0.00002 -0.00000 -0.00002 2.08215 R37 2.08431 0.00002 0.00001 0.00003 0.00004 2.08435 R38 2.07741 -0.00002 -0.00001 0.00001 -0.00001 2.07740 R39 2.08011 0.00000 0.00004 -0.00000 0.00004 2.08015 R40 2.08235 0.00000 -0.00002 0.00002 -0.00000 2.08235 R41 2.07899 -0.00001 -0.00006 0.00001 -0.00005 2.07895 R42 2.05175 -0.00002 0.00008 -0.00011 -0.00003 2.05172 R43 2.56886 -0.00005 0.00005 -0.00013 -0.00008 2.56878 R44 2.04921 0.00001 0.00015 -0.00008 0.00006 2.04928 R45 2.89755 0.00001 -0.00002 0.00005 0.00003 2.89758 R46 2.90571 0.00002 0.00015 -0.00002 0.00012 2.90583 R47 2.91306 -0.00001 0.00036 -0.00025 0.00011 2.91317 R48 2.08222 0.00001 0.00003 0.00001 0.00004 2.08226 R49 2.07931 -0.00001 -0.00006 0.00003 -0.00004 2.07927 R50 2.07606 -0.00001 -0.00004 -0.00000 -0.00004 2.07602 R51 2.08171 -0.00001 -0.00004 0.00001 -0.00003 2.08168 R52 2.08080 0.00001 -0.00008 0.00004 -0.00004 2.08076 R53 2.08281 -0.00001 -0.00004 0.00002 -0.00002 2.08279 R54 2.08042 -0.00000 0.00008 -0.00004 0.00004 2.08047 R55 2.07968 0.00002 0.00002 0.00004 0.00005 2.07973 R56 2.08356 -0.00000 -0.00003 0.00002 -0.00002 2.08355 R57 2.05242 -0.00002 0.00009 -0.00009 0.00000 2.05243 R58 2.05446 -0.00001 0.00011 -0.00009 0.00002 2.05447 R59 2.58053 -0.00006 -0.00000 -0.00012 -0.00013 2.58040 R60 2.04941 -0.00002 0.00012 -0.00012 0.00000 2.04942 R61 2.89428 -0.00000 0.00023 -0.00018 0.00005 2.89433 R62 2.90468 0.00002 0.00012 -0.00002 0.00010 2.90478 R63 2.90560 0.00001 0.00018 -0.00011 0.00007 2.90567 R64 2.07819 0.00000 0.00002 0.00001 0.00003 2.07821 R65 2.08126 0.00002 0.00004 0.00002 0.00006 2.08132 R66 2.08301 -0.00002 -0.00005 -0.00002 -0.00007 2.08294 R67 2.07994 0.00000 -0.00000 0.00002 0.00002 2.07995 R68 2.08130 -0.00000 -0.00002 0.00000 -0.00002 2.08129 R69 2.08117 0.00000 -0.00001 0.00000 -0.00001 2.08116 R70 2.08040 -0.00000 -0.00002 0.00001 -0.00000 2.08040 R71 2.08188 -0.00001 0.00004 -0.00003 0.00001 2.08189 R72 2.08146 0.00002 -0.00004 0.00002 -0.00003 2.08144 R73 2.67102 -0.00001 0.00002 -0.00001 0.00001 2.67102 R74 2.65937 -0.00005 -0.00008 -0.00002 -0.00010 2.65927 R75 2.07517 -0.00001 0.00007 -0.00007 0.00000 2.07517 R76 2.64187 -0.00005 0.00005 -0.00012 -0.00007 2.64180 R77 2.06701 -0.00001 0.00006 -0.00007 -0.00001 2.06700 R78 2.65207 -0.00004 0.00006 -0.00008 -0.00003 2.65204 R79 2.06642 -0.00001 0.00007 -0.00007 -0.00000 2.06642 R80 2.64311 -0.00005 0.00001 -0.00010 -0.00010 2.64301 R81 2.06703 -0.00001 0.00006 -0.00007 -0.00000 2.06702 R82 2.65356 -0.00003 0.00002 -0.00005 -0.00003 2.65353 R83 2.07069 -0.00002 0.00004 -0.00007 -0.00003 2.07067 A1 1.66926 -0.00003 -0.00009 0.00007 -0.00001 1.66925 A2 2.73515 -0.00007 -0.00051 -0.00019 -0.00070 2.73445 A3 1.52366 -0.00006 -0.00057 -0.00010 -0.00067 1.52298 A4 1.56417 0.00005 0.00047 0.00021 0.00068 1.56485 A5 1.53206 0.00003 0.00002 -0.00005 -0.00003 1.53203 A6 1.80472 0.00004 0.00032 -0.00007 0.00025 1.80497 A7 1.73650 -0.00006 -0.00005 -0.00024 -0.00029 1.73621 A8 1.75114 0.00004 -0.00002 0.00001 -0.00000 1.75113 A9 1.88724 0.00000 0.00017 -0.00025 -0.00008 1.88716 A10 2.15893 0.00001 0.00019 0.00006 0.00025 2.15918 A11 2.19080 -0.00003 -0.00002 -0.00009 -0.00011 2.19068 A12 1.91702 0.00002 0.00003 0.00000 0.00004 1.91705 A13 1.91583 -0.00001 -0.00007 0.00007 0.00001 1.91584 A14 2.24891 0.00006 0.00005 -0.00012 -0.00007 2.24884 A15 2.10911 -0.00005 0.00004 0.00001 0.00005 2.10916 A16 2.12550 -0.00002 0.00001 0.00003 0.00004 2.12554 A17 2.24030 0.00002 0.00006 -0.00005 0.00001 2.24031 A18 1.91736 -0.00000 -0.00007 0.00003 -0.00004 1.91732 A19 1.91196 0.00002 -0.00021 0.00023 0.00002 1.91199 A20 2.25210 -0.00001 0.00014 -0.00013 0.00001 2.25211 A21 2.11831 -0.00001 0.00007 -0.00011 -0.00003 2.11828 A22 2.24629 -0.00007 0.00002 -0.00014 -0.00012 2.24617 A23 2.15704 0.00004 0.00017 -0.00008 0.00009 2.15713 A24 1.87968 0.00003 -0.00021 0.00022 0.00001 1.87969 A25 1.88361 -0.00001 -0.00012 0.00011 -0.00001 1.88360 A26 2.23072 -0.00002 0.00016 -0.00012 0.00005 2.23076 A27 2.16876 0.00003 -0.00004 0.00001 -0.00002 2.16874 A28 1.87492 0.00002 -0.00014 0.00016 0.00002 1.87494 A29 1.91143 -0.00003 -0.00018 0.00006 -0.00012 1.91131 A30 1.93013 0.00000 -0.00004 0.00005 0.00001 1.93014 A31 1.86493 -0.00003 0.00049 -0.00032 0.00016 1.86510 A32 1.94722 -0.00001 -0.00015 0.00007 -0.00007 1.94715 A33 1.93309 0.00004 0.00004 -0.00003 0.00000 1.93310 A34 1.96000 -0.00005 -0.00005 0.00007 0.00002 1.96002 A35 2.44635 0.00009 0.00001 0.00004 0.00005 2.44639 A36 1.84599 -0.00003 -0.00003 -0.00005 -0.00007 1.84591 A37 2.13131 -0.00002 0.00016 -0.00023 -0.00007 2.13125 A38 1.87355 0.00001 -0.00003 0.00003 0.00000 1.87355 A39 2.27816 0.00001 -0.00012 0.00018 0.00006 2.27822 A40 1.87001 0.00001 0.00009 -0.00008 0.00002 1.87003 A41 2.13304 -0.00001 0.00025 -0.00016 0.00009 2.13313 A42 2.28001 -0.00000 -0.00033 0.00024 -0.00010 2.27991 A43 1.92965 0.00001 -0.00016 0.00012 -0.00004 1.92961 A44 1.91161 0.00001 -0.00008 -0.00000 -0.00008 1.91153 A45 1.88581 -0.00003 0.00007 -0.00018 -0.00011 1.88571 A46 1.95067 0.00000 -0.00002 0.00010 0.00007 1.95074 A47 1.87541 0.00001 0.00007 -0.00002 0.00005 1.87546 A48 1.90919 -0.00000 0.00014 -0.00003 0.00011 1.90930 A49 1.88118 -0.00000 -0.00005 0.00004 -0.00001 1.88117 A50 1.96831 0.00000 -0.00008 0.00012 0.00004 1.96836 A51 1.91809 0.00000 -0.00009 0.00003 -0.00006 1.91803 A52 1.89750 0.00000 0.00008 -0.00002 0.00006 1.89756 A53 1.89425 0.00000 0.00006 -0.00004 0.00002 1.89427 A54 1.90301 -0.00001 0.00009 -0.00013 -0.00004 1.90297 A55 1.90423 -0.00000 0.00016 -0.00009 0.00008 1.90431 A56 1.92555 0.00001 0.00000 0.00009 0.00009 1.92564 A57 1.93898 0.00000 -0.00024 0.00008 -0.00016 1.93881 A58 1.88762 -0.00000 0.00008 -0.00006 0.00002 1.88764 A59 1.90227 -0.00000 0.00005 -0.00007 -0.00002 1.90225 A60 1.90433 -0.00000 -0.00005 0.00005 -0.00000 1.90433 A61 1.88997 -0.00000 0.00030 -0.00019 0.00011 1.89009 A62 1.93145 -0.00000 -0.00022 0.00010 -0.00012 1.93133 A63 1.96299 0.00000 -0.00019 0.00017 -0.00002 1.96296 A64 1.89658 0.00000 0.00002 -0.00003 -0.00001 1.89658 A65 1.87794 0.00000 0.00009 -0.00006 0.00003 1.87797 A66 1.90307 -0.00000 0.00002 -0.00000 0.00001 1.90309 A67 2.04487 -0.00000 -0.00008 0.00013 0.00005 2.04492 A68 2.37479 0.00000 -0.00018 0.00008 -0.00010 2.37469 A69 1.85427 -0.00000 0.00019 -0.00017 0.00002 1.85429 A70 2.13296 -0.00001 0.00021 -0.00022 -0.00001 2.13295 A71 1.87105 0.00000 -0.00005 0.00005 0.00000 1.87106 A72 2.27909 0.00001 -0.00016 0.00016 0.00001 2.27909 A73 1.86929 -0.00001 0.00017 -0.00016 0.00001 1.86930 A74 2.13321 -0.00000 0.00012 -0.00013 -0.00001 2.13320 A75 2.28063 0.00001 -0.00029 0.00029 0.00000 2.28063 A76 1.94987 0.00001 -0.00004 0.00010 0.00006 1.94992 A77 1.89414 0.00001 -0.00031 0.00014 -0.00017 1.89397 A78 1.88204 -0.00003 0.00034 -0.00057 -0.00023 1.88181 A79 1.91993 -0.00003 -0.00049 0.00026 -0.00023 1.91970 A80 1.88988 0.00002 0.00035 0.00000 0.00035 1.89023 A81 1.92787 0.00002 0.00017 0.00005 0.00023 1.92810 A82 1.87204 -0.00002 -0.00005 -0.00006 -0.00011 1.87194 A83 1.93866 0.00004 0.00002 0.00027 0.00029 1.93896 A84 1.96095 -0.00001 -0.00011 0.00000 -0.00010 1.96084 A85 1.89187 -0.00001 0.00007 -0.00010 -0.00004 1.89183 A86 1.89617 0.00001 -0.00000 0.00002 0.00002 1.89619 A87 1.90235 -0.00002 0.00008 -0.00014 -0.00007 1.90228 A88 1.90473 0.00000 0.00005 0.00002 0.00007 1.90481 A89 1.92062 -0.00002 -0.00025 -0.00001 -0.00026 1.92035 A90 1.94154 0.00004 0.00029 0.00003 0.00032 1.94186 A91 1.90273 0.00001 0.00008 -0.00004 0.00005 1.90278 A92 1.88810 -0.00001 0.00002 -0.00006 -0.00003 1.88806 A93 1.90548 -0.00001 -0.00019 0.00004 -0.00014 1.90533 A94 1.89908 -0.00001 0.00051 -0.00033 0.00018 1.89926 A95 1.95901 -0.00000 -0.00051 0.00024 -0.00027 1.95873 A96 1.92514 -0.00000 -0.00022 0.00012 -0.00011 1.92504 A97 1.88311 0.00001 0.00022 -0.00006 0.00016 1.88327 A98 1.89602 0.00001 0.00004 0.00003 0.00007 1.89609 A99 1.90007 0.00000 -0.00001 -0.00000 -0.00001 1.90006 A100 1.91461 -0.00001 0.00019 -0.00020 -0.00001 1.91460 A101 2.17351 0.00000 -0.00004 0.00007 0.00003 2.17354 A102 2.19457 0.00000 -0.00011 0.00010 -0.00001 2.19456 A103 2.11399 -0.00001 0.00016 -0.00019 -0.00003 2.11396 A104 1.88349 -0.00001 0.00007 -0.00006 0.00000 1.88349 A105 2.28563 0.00002 -0.00023 0.00027 0.00004 2.28567 A106 1.86327 -0.00000 0.00007 -0.00006 0.00001 1.86328 A107 2.12784 -0.00000 0.00012 -0.00013 -0.00001 2.12783 A108 2.29208 0.00000 -0.00019 0.00019 -0.00000 2.29208 A109 1.90703 -0.00000 0.00008 -0.00008 0.00000 1.90703 A110 1.88287 -0.00000 -0.00032 0.00018 -0.00013 1.88274 A111 1.88201 0.00000 0.00015 0.00008 0.00023 1.88224 A112 1.92085 0.00001 0.00025 -0.00006 0.00019 1.92104 A113 1.93618 -0.00002 -0.00006 -0.00014 -0.00019 1.93598 A114 1.93354 0.00001 -0.00012 0.00003 -0.00009 1.93345 A115 1.88406 -0.00002 0.00007 -0.00017 -0.00010 1.88397 A116 1.94580 -0.00000 -0.00031 0.00022 -0.00009 1.94571 A117 1.94055 0.00002 0.00018 -0.00003 0.00015 1.94070 A118 1.89212 0.00002 0.00015 0.00001 0.00016 1.89228 A119 1.88705 -0.00001 -0.00005 -0.00006 -0.00011 1.88693 A120 1.91248 -0.00001 -0.00003 0.00002 -0.00001 1.91247 A121 1.89787 0.00001 -0.00007 0.00013 0.00006 1.89793 A122 1.93226 -0.00000 0.00001 -0.00002 -0.00002 1.93224 A123 1.94477 -0.00002 -0.00020 0.00002 -0.00018 1.94460 A124 1.89818 -0.00000 0.00008 -0.00005 0.00003 1.89822 A125 1.88689 0.00001 0.00014 -0.00003 0.00010 1.88700 A126 1.90277 0.00000 0.00005 -0.00005 -0.00000 1.90277 A127 1.89961 -0.00001 -0.00015 -0.00009 -0.00023 1.89938 A128 1.93726 0.00005 0.00011 0.00024 0.00035 1.93761 A129 1.92816 0.00001 0.00011 0.00009 0.00020 1.92836 A130 1.88626 -0.00002 -0.00009 -0.00012 -0.00021 1.88605 A131 1.90541 -0.00001 -0.00011 -0.00010 -0.00021 1.90520 A132 1.90641 -0.00001 0.00012 -0.00003 0.00009 1.90650 A133 2.06911 -0.00003 -0.00009 -0.00013 -0.00023 2.06888 A134 2.16839 0.00004 0.00007 0.00020 0.00028 2.16866 A135 2.04371 -0.00002 0.00007 -0.00010 -0.00003 2.04368 A136 2.07299 -0.00001 -0.00001 -0.00003 -0.00004 2.07295 A137 2.12791 0.00001 -0.00007 0.00011 0.00004 2.12795 A138 2.08227 -0.00001 0.00008 -0.00009 -0.00000 2.08227 A139 2.09701 0.00001 -0.00004 0.00008 0.00004 2.09705 A140 2.09052 -0.00001 0.00003 -0.00007 -0.00004 2.09049 A141 2.09565 -0.00000 0.00001 -0.00001 -0.00000 2.09565 A142 2.09788 -0.00001 0.00005 -0.00005 0.00000 2.09788 A143 2.08622 0.00000 -0.00003 0.00003 0.00000 2.08623 A144 2.09908 0.00000 -0.00002 0.00002 -0.00001 2.09907 A145 2.09501 -0.00001 -0.00003 -0.00001 -0.00004 2.09497 A146 2.09597 0.00001 0.00001 0.00001 0.00002 2.09599 A147 2.09221 -0.00000 0.00002 -0.00000 0.00001 2.09222 A148 2.12195 0.00000 -0.00001 0.00001 0.00000 2.12195 A149 2.09165 -0.00000 -0.00016 0.00009 -0.00006 2.09159 A150 2.06957 0.00000 0.00017 -0.00011 0.00006 2.06963 A151 3.19292 -0.00009 -0.00066 -0.00003 -0.00069 3.19223 A152 3.14671 0.00000 -0.00035 0.00035 0.00000 3.14671 D1 -0.55135 -0.00001 0.00039 0.00022 0.00060 -0.55075 D2 -2.33645 -0.00004 -0.00030 -0.00040 -0.00071 -2.33716 D3 2.58512 -0.00001 0.00073 -0.00013 0.00060 2.58573 D4 -0.02689 -0.00001 -0.00040 -0.00052 -0.00092 -0.02781 D5 2.71808 -0.00007 -0.00083 -0.00065 -0.00148 2.71660 D6 -0.26251 0.00004 0.00079 0.00021 0.00100 -0.26151 D7 2.56191 0.00004 0.00044 0.00052 0.00096 2.56287 D8 -2.06874 0.00002 0.00019 -0.00039 -0.00020 -2.06894 D9 0.75569 0.00002 -0.00017 -0.00007 -0.00024 0.75545 D10 1.09740 -0.00001 -0.00037 -0.00007 -0.00044 1.09696 D11 -2.36136 -0.00001 -0.00072 0.00024 -0.00048 -2.36183 D12 1.77815 -0.00009 -0.00086 -0.00034 -0.00119 1.77696 D13 -1.19364 -0.00006 -0.00023 -0.00074 -0.00097 -1.19461 D14 -0.96605 -0.00002 -0.00045 -0.00018 -0.00063 -0.96667 D15 2.34534 0.00000 0.00018 -0.00059 -0.00041 2.34494 D16 0.96590 -0.00001 -0.00037 0.00008 -0.00029 0.96561 D17 -0.95229 0.00001 0.00024 -0.00056 -0.00032 -0.95260 D18 0.59389 0.00003 0.00021 0.00071 0.00092 0.59481 D19 -0.55214 -0.00001 -0.00065 0.00050 -0.00015 -0.55229 D20 1.46718 -0.00005 -0.00024 0.00024 -0.00001 1.46717 D21 -2.68091 -0.00002 -0.00035 0.00028 -0.00008 -2.68098 D22 2.37565 0.00001 0.00065 0.00030 0.00096 2.37661 D23 -1.88822 -0.00003 0.00105 0.00004 0.00110 -1.88712 D24 0.24688 0.00000 0.00095 0.00008 0.00103 0.24791 D25 -0.45453 0.00002 0.00088 -0.00020 0.00068 -0.45385 D26 2.89618 -0.00000 0.00111 -0.00042 0.00069 2.89686 D27 2.87169 0.00001 -0.00023 -0.00002 -0.00026 2.87144 D28 -0.06079 -0.00001 -0.00001 -0.00024 -0.00025 -0.06104 D29 0.20472 -0.00001 -0.00059 -0.00020 -0.00079 0.20393 D30 -2.91904 0.00001 -0.00103 0.00036 -0.00066 -2.91970 D31 -3.12565 0.00001 0.00057 -0.00036 0.00021 -3.12544 D32 0.03377 0.00002 0.00014 0.00020 0.00034 0.03411 D33 -2.77190 0.00001 0.00021 -0.00012 0.00010 -2.77180 D34 0.06518 0.00000 -0.00013 0.00020 0.00007 0.06525 D35 0.51752 0.00002 0.00002 0.00018 0.00020 0.51772 D36 -2.92859 0.00002 -0.00032 0.00049 0.00017 -2.92842 D37 -0.04577 0.00001 0.00021 -0.00008 0.00013 -0.04564 D38 3.11079 0.00000 -0.00040 0.00025 -0.00015 3.11064 D39 2.96183 0.00001 0.00039 -0.00036 0.00003 2.96185 D40 -0.16479 0.00000 -0.00022 -0.00003 -0.00026 -0.16505 D41 0.18285 -0.00001 -0.00072 0.00024 -0.00049 0.18237 D42 -1.97418 -0.00002 -0.00052 0.00004 -0.00049 -1.97467 D43 2.23067 -0.00001 -0.00068 0.00017 -0.00051 2.23016 D44 -2.79659 0.00000 -0.00092 0.00056 -0.00037 -2.79696 D45 1.32956 -0.00001 -0.00073 0.00036 -0.00037 1.32919 D46 -0.74878 0.00000 -0.00089 0.00049 -0.00039 -0.74917 D47 0.73090 0.00000 -0.00020 -0.00073 -0.00093 0.72997 D48 -1.31895 0.00004 -0.00017 -0.00072 -0.00089 -1.31984 D49 2.84899 0.00002 -0.00044 -0.00052 -0.00095 2.84804 D50 -2.41936 0.00000 0.00058 0.00003 0.00061 -2.41875 D51 1.81397 0.00004 0.00062 0.00004 0.00066 1.81463 D52 -0.30127 0.00002 0.00035 0.00024 0.00059 -0.30068 D53 0.15435 0.00001 0.00063 0.00058 0.00121 0.15556 D54 -3.10966 -0.00001 0.00014 0.00089 0.00104 -3.10863 D55 -2.98001 0.00001 -0.00003 -0.00005 -0.00008 -2.98009 D56 0.03915 -0.00001 -0.00051 0.00026 -0.00025 0.03891 D57 -0.00773 -0.00000 -0.00035 -0.00071 -0.00107 -0.00879 D58 3.12148 0.00000 -0.00050 -0.00073 -0.00123 3.12025 D59 3.12603 -0.00000 0.00036 -0.00003 0.00033 3.12636 D60 -0.02794 0.00000 0.00020 -0.00004 0.00016 -0.02778 D61 2.94868 -0.00001 0.00003 0.00001 0.00004 2.94871 D62 -0.03567 0.00001 0.00063 -0.00039 0.00024 -0.03544 D63 -0.23638 -0.00001 0.00008 -0.00005 0.00003 -0.23635 D64 3.06246 0.00001 0.00068 -0.00045 0.00023 3.06269 D65 0.01906 -0.00001 -0.00051 0.00037 -0.00014 0.01891 D66 -3.13188 -0.00001 -0.00048 0.00013 -0.00035 -3.13222 D67 -3.08300 -0.00001 -0.00056 0.00043 -0.00014 -3.08314 D68 0.04925 -0.00001 -0.00053 0.00019 -0.00034 0.04891 D69 -0.08469 0.00001 0.00121 0.00006 0.00127 -0.08341 D70 2.03511 -0.00001 0.00036 0.00054 0.00090 2.03601 D71 -2.15940 -0.00000 0.00059 0.00036 0.00095 -2.15844 D72 3.00894 0.00001 0.00126 0.00000 0.00126 3.01020 D73 -1.15445 -0.00001 0.00042 0.00048 0.00090 -1.15356 D74 0.93423 -0.00000 0.00064 0.00030 0.00094 0.93517 D75 0.15349 -0.00002 -0.00094 0.00015 -0.00079 0.15270 D76 2.17915 -0.00002 -0.00093 0.00019 -0.00074 2.17841 D77 -1.97985 -0.00002 -0.00078 0.00006 -0.00072 -1.98057 D78 -3.01109 -0.00000 -0.00108 -0.00027 -0.00134 -3.01243 D79 -0.98542 -0.00001 -0.00107 -0.00022 -0.00129 -0.98672 D80 1.13877 -0.00001 -0.00092 -0.00035 -0.00128 1.13749 D81 3.10701 0.00003 -0.00044 0.00021 -0.00023 3.10679 D82 -0.06678 0.00000 0.00058 -0.00052 0.00006 -0.06671 D83 -0.01449 0.00002 -0.00032 0.00058 0.00026 -0.01423 D84 3.09491 -0.00001 0.00070 -0.00015 0.00055 3.09546 D85 0.01720 -0.00000 0.00032 0.00039 0.00071 0.01791 D86 -3.11254 -0.00002 0.00035 -0.00021 0.00013 -3.11241 D87 3.13997 0.00001 0.00021 0.00005 0.00026 3.14023 D88 0.01023 -0.00001 0.00024 -0.00056 -0.00032 0.00991 D89 0.01312 -0.00002 0.00028 -0.00038 -0.00009 0.01303 D90 -3.09580 0.00001 -0.00076 0.00037 -0.00039 -3.09619 D91 3.14011 -0.00001 0.00056 0.00033 0.00089 3.14099 D92 0.03119 0.00002 -0.00048 0.00107 0.00059 0.03178 D93 -0.00645 0.00001 -0.00013 0.00002 -0.00011 -0.00656 D94 3.13253 -0.00001 -0.00028 -0.00017 -0.00044 3.13208 D95 -3.13408 0.00001 -0.00040 -0.00065 -0.00105 -3.13512 D96 0.00490 -0.00001 -0.00054 -0.00084 -0.00138 0.00352 D97 0.00984 -0.00000 -0.00031 -0.00019 -0.00050 0.00934 D98 2.09788 0.00001 -0.00015 -0.00020 -0.00035 2.09753 D99 -2.09616 0.00002 -0.00038 -0.00003 -0.00040 -2.09657 D100 3.13462 0.00000 0.00001 0.00062 0.00063 3.13525 D101 -1.06053 0.00001 0.00017 0.00061 0.00078 -1.05975 D102 1.02861 0.00002 -0.00006 0.00078 0.00073 1.02934 D103 1.13894 0.00002 0.00074 -0.00026 0.00048 1.13942 D104 -1.93290 0.00001 -0.00012 0.00032 0.00020 -1.93270 D105 -0.94677 -0.00001 0.00104 -0.00054 0.00050 -0.94627 D106 2.26457 -0.00001 0.00018 0.00004 0.00022 2.26479 D107 -3.02188 0.00000 0.00050 -0.00017 0.00034 -3.02154 D108 0.18947 0.00000 -0.00036 0.00042 0.00006 0.18953 D109 0.00710 -0.00002 -0.00021 -0.00007 -0.00028 0.00683 D110 3.13200 -0.00001 0.00048 -0.00044 0.00004 3.13204 D111 -3.11462 0.00000 -0.00070 0.00056 -0.00014 -3.11476 D112 0.01028 0.00001 -0.00001 0.00019 0.00018 0.01046 D113 3.09917 -0.00002 -0.00126 -0.00028 -0.00154 3.09763 D114 -1.08938 -0.00002 -0.00125 -0.00020 -0.00145 -1.09083 D115 1.03785 -0.00002 -0.00126 -0.00026 -0.00152 1.03633 D116 -1.04971 0.00000 -0.00150 -0.00013 -0.00163 -1.05134 D117 1.04493 0.00000 -0.00149 -0.00005 -0.00154 1.04339 D118 -3.11103 0.00000 -0.00149 -0.00012 -0.00161 -3.11264 D119 1.04496 0.00000 -0.00130 -0.00012 -0.00142 1.04354 D120 3.13959 0.00000 -0.00129 -0.00004 -0.00133 3.13826 D121 -1.01637 0.00000 -0.00129 -0.00011 -0.00140 -1.01777 D122 -3.04934 0.00001 -0.00260 0.00027 -0.00233 -3.05167 D123 -0.97800 0.00001 -0.00240 0.00020 -0.00220 -0.98020 D124 1.13625 0.00002 -0.00262 0.00037 -0.00225 1.13400 D125 1.08923 -0.00001 -0.00232 0.00006 -0.00226 1.08697 D126 -3.12261 -0.00001 -0.00212 -0.00002 -0.00214 -3.12474 D127 -1.00836 -0.00000 -0.00234 0.00015 -0.00219 -1.01054 D128 -0.98550 -0.00002 -0.00248 0.00004 -0.00244 -0.98794 D129 1.08585 -0.00002 -0.00228 -0.00003 -0.00232 1.08353 D130 -3.08309 -0.00001 -0.00250 0.00014 -0.00236 -3.08545 D131 -2.99793 -0.00000 -0.00012 -0.00084 -0.00096 -2.99889 D132 -0.92089 -0.00000 -0.00004 -0.00093 -0.00097 -0.92187 D133 1.21236 -0.00001 -0.00031 -0.00075 -0.00106 1.21130 D134 -0.91544 -0.00000 -0.00024 -0.00080 -0.00104 -0.91649 D135 1.16160 -0.00000 -0.00016 -0.00090 -0.00105 1.16054 D136 -2.98834 -0.00000 -0.00043 -0.00071 -0.00114 -2.98948 D137 1.20538 0.00000 -0.00015 -0.00072 -0.00086 1.20452 D138 -3.00076 -0.00000 -0.00006 -0.00081 -0.00088 -3.00164 D139 -0.86751 -0.00000 -0.00033 -0.00063 -0.00096 -0.86848 D140 0.00528 0.00001 0.00018 -0.00019 -0.00001 0.00527 D141 -3.12589 0.00000 0.00014 0.00007 0.00022 -3.12567 D142 3.13308 0.00001 0.00002 -0.00021 -0.00020 3.13288 D143 0.00191 0.00000 -0.00002 0.00005 0.00003 0.00194 D144 -3.04428 0.00001 0.00013 0.00030 0.00043 -3.04385 D145 -0.97976 0.00001 0.00018 0.00030 0.00048 -0.97928 D146 1.15636 0.00001 0.00022 0.00032 0.00054 1.15690 D147 1.13410 0.00001 0.00087 -0.00011 0.00077 1.13486 D148 -3.08457 0.00001 0.00093 -0.00011 0.00082 -3.08375 D149 -0.94845 0.00001 0.00097 -0.00010 0.00087 -0.94758 D150 -0.97424 -0.00002 0.00074 -0.00033 0.00041 -0.97383 D151 1.09028 -0.00001 0.00080 -0.00034 0.00046 1.09074 D152 -3.05678 -0.00001 0.00084 -0.00032 0.00051 -3.05627 D153 3.12077 -0.00000 0.00161 -0.00062 0.00099 3.12177 D154 -1.07524 -0.00001 0.00159 -0.00066 0.00094 -1.07430 D155 1.03883 -0.00001 0.00138 -0.00058 0.00079 1.03963 D156 -1.02434 0.00000 0.00106 -0.00025 0.00081 -1.02353 D157 1.06283 -0.00001 0.00104 -0.00028 0.00075 1.06359 D158 -3.10628 -0.00001 0.00082 -0.00021 0.00060 -3.10568 D159 1.06099 0.00002 0.00128 -0.00004 0.00124 1.06223 D160 -3.13502 0.00002 0.00126 -0.00008 0.00119 -3.13384 D161 -1.02095 0.00002 0.00105 -0.00001 0.00104 -1.01991 D162 3.10207 0.00000 -0.00052 0.00052 -0.00001 3.10206 D163 -1.09825 0.00001 -0.00023 0.00037 0.00014 -1.09811 D164 1.02385 0.00000 -0.00075 0.00061 -0.00014 1.02371 D165 0.98947 -0.00000 -0.00087 0.00073 -0.00015 0.98932 D166 3.07234 -0.00000 -0.00058 0.00058 -0.00000 3.07234 D167 -1.08875 -0.00001 -0.00110 0.00082 -0.00028 -1.08903 D168 -1.11393 0.00000 -0.00059 0.00037 -0.00022 -1.11415 D169 0.96894 0.00001 -0.00030 0.00022 -0.00008 0.96886 D170 3.09104 0.00000 -0.00082 0.00046 -0.00035 3.09069 D171 -0.00227 -0.00000 -0.00007 0.00033 0.00026 -0.00201 D172 -3.14091 0.00002 0.00010 0.00054 0.00064 -3.14027 D173 -3.13044 -0.00002 -0.00004 -0.00036 -0.00039 -3.13083 D174 0.01411 -0.00000 0.00013 -0.00014 -0.00001 0.01410 D175 -3.12822 0.00001 0.00022 0.00087 0.00109 -3.12714 D176 -1.05188 0.00001 0.00026 0.00091 0.00116 -1.05072 D177 1.08788 0.00001 0.00013 0.00106 0.00119 1.08907 D178 1.09051 0.00001 0.00040 0.00073 0.00114 1.09165 D179 -3.11634 0.00001 0.00045 0.00077 0.00121 -3.11512 D180 -0.97657 0.00001 0.00032 0.00093 0.00124 -0.97533 D181 -1.05562 -0.00000 0.00041 0.00083 0.00125 -1.05437 D182 1.02072 0.00000 0.00046 0.00087 0.00133 1.02205 D183 -3.12270 0.00001 0.00033 0.00103 0.00136 -3.12134 D184 -3.13907 0.00000 -0.00033 0.00035 0.00003 -3.13904 D185 -1.05470 0.00001 -0.00026 0.00036 0.00010 -1.05460 D186 1.06608 -0.00000 -0.00033 0.00030 -0.00003 1.06604 D187 -1.05979 0.00000 -0.00027 0.00033 0.00006 -1.05973 D188 1.02458 0.00001 -0.00021 0.00034 0.00013 1.02471 D189 -3.13784 -0.00000 -0.00028 0.00028 -0.00000 -3.13784 D190 1.08788 -0.00001 -0.00025 0.00013 -0.00012 1.08777 D191 -3.11093 -0.00000 -0.00019 0.00014 -0.00004 -3.11098 D192 -0.99016 -0.00001 -0.00025 0.00008 -0.00018 -0.99034 D193 3.09283 -0.00001 0.00102 -0.00041 0.00061 3.09344 D194 -1.11652 -0.00001 0.00089 -0.00047 0.00042 -1.11610 D195 1.00097 0.00000 0.00118 -0.00028 0.00090 1.00187 D196 1.00519 0.00000 0.00086 -0.00028 0.00058 1.00577 D197 3.07903 -0.00000 0.00073 -0.00034 0.00039 3.07941 D198 -1.08666 0.00001 0.00103 -0.00016 0.00087 -1.08580 D199 -1.13360 -0.00001 0.00066 -0.00013 0.00054 -1.13306 D200 0.94024 -0.00001 0.00053 -0.00019 0.00034 0.94058 D201 3.05773 0.00001 0.00083 -0.00000 0.00082 3.05856 D202 0.04520 -0.00001 -0.00067 0.00030 -0.00037 0.04483 D203 -3.09038 -0.00000 -0.00094 0.00056 -0.00038 -3.09076 D204 3.12202 0.00000 0.00013 -0.00023 -0.00010 3.12193 D205 -0.01356 0.00000 -0.00014 0.00003 -0.00011 -0.01366 D206 3.08581 0.00000 0.00103 -0.00067 0.00036 3.08617 D207 -0.04994 0.00001 0.00073 -0.00021 0.00051 -0.04943 D208 0.01304 -0.00000 0.00019 -0.00009 0.00010 0.01314 D209 -3.12271 0.00000 -0.00012 0.00036 0.00024 -3.12247 D210 -3.13960 -0.00000 0.00010 -0.00008 0.00003 -3.13957 D211 0.00485 -0.00000 0.00007 -0.00006 0.00001 0.00486 D212 0.00804 0.00000 -0.00017 0.00019 0.00002 0.00805 D213 -3.13069 -0.00000 -0.00020 0.00020 0.00000 -3.13069 D214 -3.14065 0.00000 -0.00001 0.00000 -0.00001 -3.14066 D215 0.00484 0.00000 -0.00004 0.00014 0.00010 0.00494 D216 0.00380 -0.00000 -0.00004 0.00002 -0.00002 0.00378 D217 -3.13389 0.00000 -0.00008 0.00016 0.00008 -3.13381 D218 3.13367 -0.00000 0.00015 -0.00024 -0.00008 3.13358 D219 -0.00532 -0.00000 0.00009 -0.00020 -0.00011 -0.00542 D220 -0.00402 -0.00000 0.00012 -0.00010 0.00002 -0.00400 D221 3.14018 -0.00000 0.00006 -0.00006 -0.00000 3.14018 D222 -0.00391 0.00000 -0.00017 0.00018 0.00001 -0.00390 D223 3.13192 -0.00000 0.00013 -0.00027 -0.00014 3.13178 D224 3.14029 0.00000 -0.00023 0.00022 -0.00001 3.14027 D225 -0.00707 -0.00000 0.00007 -0.00023 -0.00016 -0.00723 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006791 0.001800 NO RMS Displacement 0.001752 0.001200 NO Predicted change in Energy=-7.975680D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS4 Framework group C1[X(C27H39BN6NiS4)] Deg. of freedom 228 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 -0.976550 -0.720496 0.041535 2 16 0 -2.003888 0.370112 -1.620629 3 16 0 -3.979660 0.340774 -1.060345 4 16 0 -3.817032 1.187350 0.789158 5 16 0 -2.404182 -0.067162 1.650027 6 7 0 1.467141 -0.249029 1.192134 7 7 0 0.492534 -1.589461 2.613784 8 7 0 1.473806 -0.697095 -1.285111 9 7 0 0.237385 -2.171053 -2.312338 10 7 0 1.112363 1.668252 -0.478166 11 7 0 -0.125533 3.464710 -0.283087 12 5 0 1.905399 0.329618 -0.190215 13 6 0 0.358721 -1.036227 1.370788 14 6 0 2.240520 -0.253519 2.348007 15 1 0 3.159401 0.318485 2.429652 16 6 0 1.635152 -1.081353 3.236635 17 1 0 1.918316 -1.364036 4.244089 18 6 0 -0.285147 -2.712509 3.232154 19 6 0 -1.158932 -3.404355 2.181196 20 1 0 -1.672566 -4.246012 2.671989 21 1 0 -1.913964 -2.734710 1.748418 22 1 0 -0.526003 -3.804200 1.371017 23 6 0 -1.121114 -2.174225 4.403343 24 1 0 -1.616946 -3.017593 4.910196 25 1 0 -0.471711 -1.666577 5.136250 26 1 0 -1.886763 -1.468344 4.051208 27 6 0 0.721796 -3.758498 3.758845 28 1 0 0.159341 -4.648838 4.079207 29 1 0 1.426825 -4.053500 2.965018 30 1 0 1.290862 -3.394328 4.627080 31 6 0 0.264477 -1.325288 -1.243705 32 6 0 2.182473 -1.111343 -2.405655 33 1 0 3.169071 -0.724629 -2.642026 34 6 0 1.417207 -2.033745 -3.047022 35 1 0 1.607491 -2.606798 -3.947794 36 6 0 -0.809386 -3.169344 -2.698432 37 6 0 -1.919174 -3.264295 -1.644646 38 1 0 -2.589532 -4.084155 -1.948946 39 1 0 -1.505004 -3.504050 -0.653864 40 1 0 -2.506667 -2.338833 -1.572169 41 6 0 -1.405291 -2.752810 -4.053392 42 1 0 -2.163114 -3.492295 -4.357275 43 1 0 -1.882659 -1.764302 -3.967530 44 1 0 -0.630037 -2.713550 -4.835825 45 6 0 -0.128362 -4.547848 -2.809837 46 1 0 -0.891948 -5.302555 -3.053584 47 1 0 0.635867 -4.571888 -3.601406 48 1 0 0.342836 -4.820256 -1.850973 49 6 0 0.319094 2.361332 0.342018 50 1 0 0.054662 2.052765 1.349226 51 6 0 1.164566 2.343891 -1.682387 52 1 0 1.756071 1.966896 -2.513024 53 6 0 0.395936 3.466670 -1.567764 54 1 0 0.172511 4.256982 -2.276030 55 6 0 -1.036836 4.523290 0.258889 56 6 0 -1.410443 4.177334 1.703387 57 1 0 -2.089931 4.958603 2.073995 58 1 0 -1.928855 3.207515 1.764673 59 1 0 -0.519761 4.161672 2.352529 60 6 0 -0.283070 5.862225 0.215272 61 1 0 -0.939621 6.650841 0.613376 62 1 0 0.628788 5.816079 0.831228 63 1 0 -0.006613 6.134698 -0.815359 64 6 0 -2.286930 4.571689 -0.635077 65 1 0 -2.990654 5.310717 -0.222055 66 1 0 -2.028013 4.882144 -1.659917 67 1 0 -2.776163 3.585384 -0.667401 68 6 0 3.506770 0.592550 -0.217121 69 6 0 4.375191 -0.518947 -0.126318 70 1 0 3.941114 -1.526740 -0.083606 71 6 0 5.764512 -0.369905 -0.082512 72 1 0 6.409667 -1.250536 -0.014077 73 6 0 6.329329 0.914173 -0.123181 74 1 0 7.415212 1.038739 -0.090212 75 6 0 5.493461 2.032820 -0.201263 76 1 0 5.924650 3.037767 -0.225843 77 6 0 4.099613 1.868495 -0.245106 78 1 0 3.467771 2.762238 -0.296718 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0864203 0.0812989 0.0669901 Standard basis: def2TZVPP (5D, 7F) There are 2081 symmetry adapted cartesian basis functions of A symmetry. There are 1832 symmetry adapted basis functions of A symmetry. 1832 basis functions, 2803 primitive gaussians, 2081 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6839.0105049686 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 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= 78. 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= 232903 NPrTT= 650294 LenC2= 180339 LenP2D= 345921. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 110 by ecpmxn. NBasis= 1832 RedAO= T EigKep= 6.39D-06 NBF= 1832 NBsUse= 1832 1.00D-06 EigRej= -1.00D+00 NBFU= 1832 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.000331 0.000122 -0.001810 Ang= 0.21 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= 71648307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2380. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3677 2095. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2380. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3242 604. Error on total polarization charges = 0.02421 SCF Done: E(RMN15L) = -4506.15110086 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 232903 NPrTT= 650294 LenC2= 180339 LenP2D= 345921. 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 -0.000075105 0.000023801 0.000015820 2 16 0.000066290 0.000017706 -0.000025937 3 16 -0.000032518 -0.000026515 -0.000004536 4 16 0.000028493 0.000019423 0.000033591 5 16 -0.000023012 -0.000042567 0.000000654 6 7 -0.000011799 -0.000008933 0.000025772 7 7 0.000013384 0.000025015 0.000008945 8 7 0.000012809 -0.000024104 -0.000048464 9 7 -0.000019147 0.000040743 0.000013739 10 7 0.000011088 0.000006340 -0.000054844 11 7 -0.000031965 -0.000070898 0.000028889 12 5 -0.000013962 0.000013590 0.000029099 13 6 0.000051120 0.000015911 -0.000029020 14 6 -0.000008534 0.000002068 -0.000024797 15 1 0.000008786 -0.000016393 0.000009724 16 6 -0.000008372 0.000003307 0.000001179 17 1 0.000005241 -0.000012704 -0.000002570 18 6 -0.000003837 0.000000192 0.000021577 19 6 -0.000004631 0.000021706 0.000035169 20 1 0.000002730 -0.000000368 -0.000010083 21 1 0.000000293 -0.000008531 -0.000009641 22 1 0.000001477 -0.000005117 -0.000003938 23 6 0.000015534 -0.000004761 -0.000003038 24 1 0.000001450 -0.000001438 -0.000000694 25 1 -0.000002764 -0.000000591 -0.000000287 26 1 -0.000004777 -0.000005873 0.000005542 27 6 -0.000017234 -0.000022933 -0.000024127 28 1 -0.000004180 -0.000000298 -0.000011602 29 1 0.000006074 0.000000655 0.000003316 30 1 0.000004569 -0.000001325 0.000005681 31 6 0.000022046 -0.000028900 -0.000003464 32 6 -0.000006183 -0.000006955 0.000030846 33 1 -0.000020011 -0.000007679 -0.000004194 34 6 0.000034584 0.000014775 -0.000014202 35 1 -0.000016032 0.000006641 -0.000001137 36 6 0.000013335 -0.000020399 0.000004700 37 6 0.000020009 -0.000020440 0.000009247 38 1 0.000005569 0.000006840 -0.000000894 39 1 -0.000008653 -0.000004388 0.000001910 40 1 0.000003447 0.000012986 -0.000003970 41 6 0.000017780 0.000010617 0.000023111 42 1 -0.000000966 0.000000573 -0.000000140 43 1 -0.000017037 0.000000922 -0.000012824 44 1 -0.000004367 0.000002000 0.000005600 45 6 -0.000028193 -0.000008864 -0.000028171 46 1 0.000004917 0.000010834 -0.000022114 47 1 0.000007089 0.000007468 0.000010108 48 1 -0.000001190 0.000006697 0.000004596 49 6 0.000009734 0.000058767 0.000014630 50 1 0.000006711 -0.000030405 0.000002777 51 6 -0.000007303 -0.000014167 0.000022805 52 1 -0.000015237 -0.000001672 0.000013161 53 6 0.000023854 0.000023839 -0.000033895 54 1 -0.000006710 0.000004906 0.000019830 55 6 0.000006251 0.000020661 -0.000014846 56 6 0.000012598 -0.000019395 -0.000006312 57 1 0.000003722 -0.000010290 0.000002549 58 1 -0.000009533 0.000008435 -0.000001725 59 1 0.000002921 0.000001366 -0.000001352 60 6 -0.000016381 -0.000007875 0.000012990 61 1 0.000002306 0.000003622 0.000001019 62 1 0.000001163 -0.000000888 0.000000738 63 1 -0.000002548 0.000001235 -0.000002524 64 6 0.000023267 0.000019071 -0.000010932 65 1 -0.000005303 -0.000004434 -0.000000830 66 1 -0.000008538 0.000004654 0.000007489 67 1 0.000002855 -0.000007863 -0.000000596 68 6 0.000008668 0.000004115 -0.000017026 69 6 0.000006323 0.000017838 -0.000001055 70 1 -0.000000615 0.000012442 -0.000012340 71 6 -0.000008031 -0.000001088 0.000011629 72 1 -0.000006804 0.000002774 -0.000008166 73 6 -0.000008645 -0.000003535 0.000001841 74 1 -0.000006288 -0.000009221 0.000003688 75 6 -0.000005127 0.000007401 0.000001049 76 1 -0.000004372 -0.000002847 0.000008925 77 6 0.000004809 0.000000028 0.000002873 78 1 0.000002607 0.000002693 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075105 RMS 0.000017409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040697 RMS 0.000010001 Search for a local minimum. Step number 20 out of a maximum of 468 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 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.96D-06 DEPred=-7.98D-07 R= 3.71D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 8.4853D-01 3.7897D-02 Trust test= 3.71D+00 RLast= 1.26D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 1 1 1 -1 1 -1 1 0 0 1 -1 0 0 1 0 Eigenvalues --- 0.00242 0.00307 0.00336 0.00371 0.00395 Eigenvalues --- 0.00440 0.00445 0.00484 0.00511 0.00579 Eigenvalues --- 0.00604 0.00703 0.00973 0.01196 0.01264 Eigenvalues --- 0.01286 0.01493 0.01518 0.01569 0.01744 Eigenvalues --- 0.01891 0.01973 0.02059 0.02142 0.02216 Eigenvalues --- 0.02224 0.02246 0.02274 0.02279 0.02286 Eigenvalues --- 0.02361 0.02414 0.02479 0.02511 0.02536 Eigenvalues --- 0.02543 0.02586 0.02597 0.02599 0.02728 Eigenvalues --- 0.03025 0.03143 0.03562 0.03873 0.04095 Eigenvalues --- 0.04306 0.04613 0.04807 0.04873 0.05168 Eigenvalues --- 0.05294 0.05377 0.05424 0.05476 0.05518 Eigenvalues --- 0.05529 0.05541 0.05574 0.05600 0.05633 Eigenvalues --- 0.05657 0.05707 0.05739 0.05777 0.05813 Eigenvalues --- 0.05846 0.05861 0.05873 0.05940 0.05954 Eigenvalues --- 0.06028 0.06042 0.06136 0.06412 0.06684 Eigenvalues --- 0.07212 0.08110 0.09246 0.10962 0.12168 Eigenvalues --- 0.13119 0.13316 0.13780 0.14833 0.14984 Eigenvalues --- 0.15125 0.15469 0.15593 0.15723 0.15842 Eigenvalues --- 0.15868 0.15879 0.15937 0.15987 0.15992 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 0.16000 0.16000 Eigenvalues --- 0.16002 0.16007 0.16019 0.16025 0.16066 Eigenvalues --- 0.16099 0.16133 0.16147 0.16269 0.16393 Eigenvalues --- 0.16434 0.16852 0.17204 0.17822 0.18424 Eigenvalues --- 0.19916 0.21580 0.21985 0.22007 0.22055 Eigenvalues --- 0.22775 0.22928 0.23027 0.23105 0.23488 Eigenvalues --- 0.23630 0.23835 0.24320 0.24915 0.25224 Eigenvalues --- 0.25474 0.25985 0.26332 0.26859 0.28141 Eigenvalues --- 0.29039 0.29246 0.29342 0.29466 0.29791 Eigenvalues --- 0.29892 0.30033 0.30099 0.30407 0.30735 Eigenvalues --- 0.30988 0.31359 0.31612 0.32916 0.33553 Eigenvalues --- 0.36147 0.38466 0.40434 0.41054 0.42155 Eigenvalues --- 0.42997 0.44303 0.44460 0.45750 0.46551 Eigenvalues --- 0.46772 0.47445 0.48026 0.48392 0.49022 Eigenvalues --- 0.49227 0.50484 0.50894 0.51064 0.51205 Eigenvalues --- 0.51249 0.51292 0.51302 0.51314 0.51334 Eigenvalues --- 0.51343 0.51355 0.51358 0.51369 0.51383 Eigenvalues --- 0.51389 0.51401 0.51402 0.51411 0.51439 Eigenvalues --- 0.51465 0.51478 0.51486 0.51502 0.51573 Eigenvalues --- 0.51600 0.51672 0.51741 0.52220 0.52739 Eigenvalues --- 0.53483 0.55757 0.56144 0.56803 0.57457 Eigenvalues --- 0.57588 0.57622 0.57633 0.57661 0.57670 Eigenvalues --- 0.57699 0.57703 0.57726 0.57787 0.57852 Eigenvalues --- 0.57919 0.58524 0.85093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.75939969D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19549 0.11355 -0.08605 -0.19247 -0.03902 RFO-DIIS coefs: 0.02401 -0.01847 0.01616 0.00705 -0.02025 Iteration 1 RMS(Cart)= 0.00141604 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22878 0.00002 0.00002 0.00012 0.00014 4.22893 R2 4.24757 0.00001 -0.00039 0.00005 -0.00034 4.24723 R3 3.61009 0.00001 0.00015 0.00007 0.00023 3.61032 R4 3.56441 -0.00001 -0.00015 0.00005 -0.00011 3.56430 R5 3.88128 0.00004 -0.00008 0.00013 0.00004 3.88133 R6 3.85606 -0.00001 0.00013 -0.00001 0.00012 3.85618 R7 3.92365 -0.00003 0.00022 -0.00011 0.00011 3.92375 R8 2.95051 -0.00001 0.00004 0.00001 0.00005 2.95056 R9 2.59119 -0.00002 0.00001 -0.00003 -0.00002 2.59117 R10 2.62813 -0.00002 0.00001 -0.00005 -0.00004 2.62809 R11 2.58348 0.00001 0.00005 0.00005 0.00009 2.58357 R12 2.64000 -0.00001 -0.00003 0.00000 -0.00003 2.63997 R13 2.83359 0.00001 -0.00008 0.00009 0.00001 2.83360 R14 2.95137 0.00000 0.00006 -0.00004 0.00002 2.95139 R15 2.57642 0.00000 -0.00012 0.00001 -0.00011 2.57632 R16 2.62490 -0.00002 0.00012 -0.00007 0.00005 2.62496 R17 2.57588 -0.00004 -0.00001 -0.00002 -0.00004 2.57584 R18 2.63926 0.00001 -0.00004 0.00003 -0.00001 2.63925 R19 2.82916 0.00001 -0.00015 0.00009 -0.00006 2.82910 R20 2.99017 -0.00000 -0.00002 -0.00001 -0.00004 2.99013 R21 2.52286 -0.00001 0.00003 -0.00003 -0.00000 2.52286 R22 2.61121 -0.00003 0.00009 -0.00008 0.00001 2.61123 R23 2.53948 0.00002 -0.00006 0.00004 -0.00002 2.53946 R24 2.62007 0.00000 0.00003 0.00001 0.00004 2.62011 R25 2.83131 -0.00001 0.00002 0.00000 0.00002 2.83133 R26 3.06709 0.00001 0.00004 0.00005 0.00009 3.06719 R27 2.05120 -0.00001 0.00001 -0.00004 -0.00003 2.05117 R28 2.56435 -0.00000 -0.00000 -0.00002 -0.00002 2.56433 R29 2.04846 -0.00001 0.00003 -0.00004 -0.00001 2.04845 R30 2.89484 -0.00001 0.00006 -0.00006 0.00001 2.89485 R31 2.90322 -0.00001 0.00000 -0.00003 -0.00003 2.90319 R32 2.91865 -0.00003 0.00005 -0.00010 -0.00005 2.91860 R33 2.08135 -0.00001 0.00003 -0.00001 0.00002 2.08136 R34 2.07508 0.00001 -0.00002 0.00002 -0.00000 2.07508 R35 2.08459 0.00000 0.00001 -0.00001 0.00001 2.08459 R36 2.08215 -0.00000 -0.00000 -0.00000 -0.00000 2.08214 R37 2.08435 0.00000 0.00001 0.00001 0.00002 2.08437 R38 2.07740 0.00000 0.00001 0.00000 0.00001 2.07741 R39 2.08015 -0.00001 0.00002 -0.00001 0.00001 2.08016 R40 2.08235 0.00001 -0.00000 0.00002 0.00001 2.08236 R41 2.07895 -0.00000 -0.00002 -0.00001 -0.00003 2.07891 R42 2.05172 -0.00002 0.00000 -0.00003 -0.00003 2.05169 R43 2.56878 -0.00002 0.00002 -0.00005 -0.00004 2.56875 R44 2.04928 -0.00002 0.00006 -0.00005 0.00001 2.04929 R45 2.89758 -0.00001 0.00001 -0.00003 -0.00002 2.89756 R46 2.90583 -0.00002 0.00004 -0.00004 -0.00000 2.90583 R47 2.91317 -0.00004 0.00011 -0.00015 -0.00004 2.91313 R48 2.08226 -0.00001 0.00003 -0.00001 0.00003 2.08229 R49 2.07927 0.00000 -0.00001 -0.00001 -0.00001 2.07926 R50 2.07602 -0.00000 -0.00001 0.00000 -0.00001 2.07601 R51 2.08168 0.00000 -0.00002 0.00001 -0.00001 2.08167 R52 2.08076 0.00002 -0.00003 0.00003 -0.00000 2.08076 R53 2.08279 -0.00001 -0.00002 -0.00000 -0.00002 2.08277 R54 2.08047 -0.00002 0.00005 -0.00004 0.00001 2.08048 R55 2.07973 0.00000 0.00002 -0.00000 0.00002 2.07975 R56 2.08355 0.00001 0.00000 0.00001 0.00002 2.08357 R57 2.05243 -0.00001 0.00002 -0.00004 -0.00002 2.05240 R58 2.05447 -0.00001 0.00003 -0.00004 -0.00001 2.05446 R59 2.58040 -0.00001 -0.00004 -0.00003 -0.00007 2.58033 R60 2.04942 -0.00002 0.00002 -0.00004 -0.00002 2.04940 R61 2.89433 -0.00002 0.00002 -0.00004 -0.00002 2.89432 R62 2.90478 -0.00001 0.00006 -0.00004 0.00002 2.90481 R63 2.90567 -0.00002 0.00006 -0.00008 -0.00001 2.90565 R64 2.07821 -0.00000 0.00002 -0.00000 0.00001 2.07823 R65 2.08132 -0.00001 0.00001 -0.00001 -0.00000 2.08132 R66 2.08294 0.00000 -0.00002 0.00001 -0.00002 2.08292 R67 2.07995 -0.00000 0.00001 -0.00000 0.00001 2.07996 R68 2.08129 0.00000 -0.00000 0.00000 -0.00000 2.08129 R69 2.08116 -0.00000 -0.00001 0.00000 -0.00000 2.08116 R70 2.08040 0.00001 0.00000 0.00001 0.00001 2.08041 R71 2.08189 -0.00001 0.00002 -0.00002 0.00000 2.08189 R72 2.08144 0.00000 -0.00001 0.00002 0.00001 2.08144 R73 2.67102 0.00000 0.00002 -0.00001 0.00000 2.67103 R74 2.65927 -0.00001 -0.00002 -0.00003 -0.00005 2.65922 R75 2.07517 -0.00002 0.00002 -0.00003 -0.00001 2.07516 R76 2.64180 -0.00002 0.00001 -0.00006 -0.00005 2.64175 R77 2.06700 -0.00001 0.00001 -0.00002 -0.00001 2.06699 R78 2.65204 -0.00002 0.00001 -0.00004 -0.00003 2.65201 R79 2.06642 -0.00001 0.00001 -0.00003 -0.00001 2.06640 R80 2.64301 -0.00001 -0.00002 -0.00003 -0.00005 2.64296 R81 2.06702 -0.00001 0.00001 -0.00002 -0.00001 2.06701 R82 2.65353 -0.00001 0.00000 -0.00003 -0.00003 2.65350 R83 2.07067 -0.00000 -0.00002 -0.00001 -0.00003 2.07063 A1 1.66925 0.00000 0.00010 0.00006 0.00016 1.66941 A2 2.73445 -0.00003 -0.00074 -0.00017 -0.00091 2.73354 A3 1.52298 -0.00001 -0.00058 -0.00003 -0.00061 1.52237 A4 1.56485 0.00002 0.00074 0.00021 0.00095 1.56580 A5 1.53203 -0.00001 -0.00015 -0.00001 -0.00016 1.53187 A6 1.80497 0.00000 -0.00002 0.00008 0.00006 1.80503 A7 1.73621 -0.00000 0.00003 0.00001 0.00004 1.73625 A8 1.75113 0.00002 0.00002 0.00013 0.00015 1.75128 A9 1.88716 -0.00000 0.00001 -0.00005 -0.00005 1.88711 A10 2.15918 0.00001 0.00022 0.00005 0.00027 2.15945 A11 2.19068 -0.00003 -0.00008 -0.00011 -0.00019 2.19049 A12 1.91705 0.00001 0.00002 0.00003 0.00005 1.91710 A13 1.91584 -0.00000 0.00004 -0.00004 0.00000 1.91584 A14 2.24884 0.00001 -0.00015 0.00010 -0.00005 2.24879 A15 2.10916 -0.00000 0.00008 -0.00003 0.00005 2.10921 A16 2.12554 -0.00000 -0.00009 0.00005 -0.00004 2.12551 A17 2.24031 0.00001 0.00016 -0.00008 0.00008 2.24039 A18 1.91732 -0.00000 -0.00006 0.00003 -0.00004 1.91728 A19 1.91199 0.00000 -0.00003 -0.00000 -0.00003 1.91196 A20 2.25211 -0.00001 -0.00010 0.00005 -0.00005 2.25205 A21 2.11828 0.00001 0.00012 -0.00005 0.00007 2.11836 A22 2.24617 0.00001 -0.00004 0.00001 -0.00003 2.24614 A23 2.15713 -0.00002 0.00010 -0.00006 0.00004 2.15717 A24 1.87969 0.00002 -0.00004 0.00005 0.00001 1.87971 A25 1.88360 -0.00000 0.00003 -0.00002 0.00001 1.88361 A26 2.23076 0.00002 -0.00007 0.00012 0.00004 2.23081 A27 2.16874 -0.00001 0.00005 -0.00009 -0.00005 2.16869 A28 1.87494 -0.00001 -0.00011 0.00004 -0.00007 1.87487 A29 1.91131 0.00003 -0.00021 0.00014 -0.00007 1.91124 A30 1.93014 -0.00001 0.00000 -0.00002 -0.00002 1.93012 A31 1.86510 -0.00001 0.00018 -0.00004 0.00014 1.86524 A32 1.94715 0.00002 -0.00005 -0.00002 -0.00007 1.94708 A33 1.93310 -0.00002 0.00018 -0.00009 0.00009 1.93318 A34 1.96002 0.00000 0.00004 -0.00004 -0.00000 1.96002 A35 2.44639 0.00001 -0.00008 0.00009 0.00001 2.44641 A36 1.84591 -0.00001 -0.00004 -0.00001 -0.00006 1.84585 A37 2.13125 -0.00001 -0.00001 -0.00006 -0.00008 2.13117 A38 1.87355 -0.00000 0.00001 -0.00001 -0.00000 1.87355 A39 2.27822 0.00001 0.00001 0.00007 0.00008 2.27830 A40 1.87003 -0.00000 -0.00001 0.00002 0.00001 1.87004 A41 2.13313 -0.00000 0.00009 -0.00004 0.00005 2.13318 A42 2.27991 0.00000 -0.00008 0.00002 -0.00006 2.27985 A43 1.92961 0.00001 -0.00008 0.00015 0.00007 1.92968 A44 1.91153 -0.00000 -0.00010 0.00001 -0.00009 1.91143 A45 1.88571 -0.00000 -0.00005 0.00006 0.00002 1.88572 A46 1.95074 -0.00000 -0.00000 -0.00001 -0.00001 1.95073 A47 1.87546 -0.00001 0.00012 -0.00019 -0.00007 1.87539 A48 1.90930 0.00001 0.00011 -0.00002 0.00008 1.90938 A49 1.88117 0.00000 -0.00003 0.00001 -0.00003 1.88114 A50 1.96836 -0.00000 -0.00001 0.00005 0.00004 1.96840 A51 1.91803 0.00000 0.00003 -0.00002 0.00001 1.91804 A52 1.89756 -0.00000 -0.00001 -0.00000 -0.00001 1.89755 A53 1.89427 -0.00000 -0.00001 0.00001 0.00001 1.89427 A54 1.90297 -0.00000 0.00003 -0.00005 -0.00002 1.90295 A55 1.90431 -0.00000 0.00008 -0.00004 0.00004 1.90435 A56 1.92564 0.00000 0.00003 0.00002 0.00005 1.92569 A57 1.93881 0.00001 -0.00013 0.00007 -0.00007 1.93874 A58 1.88764 -0.00000 0.00002 -0.00002 0.00000 1.88765 A59 1.90225 -0.00000 0.00002 -0.00005 -0.00003 1.90223 A60 1.90433 -0.00000 -0.00001 0.00001 -0.00000 1.90432 A61 1.89009 -0.00001 0.00011 -0.00012 -0.00001 1.89008 A62 1.93133 0.00001 -0.00008 0.00005 -0.00003 1.93130 A63 1.96296 0.00001 -0.00007 0.00013 0.00006 1.96302 A64 1.89658 0.00000 -0.00000 -0.00001 -0.00001 1.89656 A65 1.87797 -0.00000 0.00003 -0.00005 -0.00002 1.87795 A66 1.90309 -0.00001 0.00002 -0.00001 0.00000 1.90309 A67 2.04492 0.00001 0.00022 -0.00003 0.00019 2.04512 A68 2.37469 -0.00001 -0.00039 0.00007 -0.00033 2.37437 A69 1.85429 0.00000 0.00009 -0.00002 0.00007 1.85435 A70 2.13295 -0.00001 0.00004 -0.00010 -0.00006 2.13289 A71 1.87106 0.00001 -0.00001 0.00002 0.00000 1.87106 A72 2.27909 0.00001 -0.00003 0.00008 0.00005 2.27915 A73 1.86930 -0.00001 0.00001 -0.00001 0.00000 1.86930 A74 2.13320 -0.00000 0.00003 -0.00003 -0.00001 2.13320 A75 2.28063 0.00001 -0.00004 0.00004 0.00000 2.28064 A76 1.94992 0.00001 -0.00005 0.00016 0.00011 1.95003 A77 1.89397 0.00000 -0.00021 0.00014 -0.00008 1.89389 A78 1.88181 -0.00001 0.00003 -0.00009 -0.00006 1.88175 A79 1.91970 -0.00001 -0.00022 -0.00001 -0.00023 1.91947 A80 1.89023 -0.00000 0.00028 -0.00017 0.00011 1.89035 A81 1.92810 0.00001 0.00019 -0.00004 0.00015 1.92825 A82 1.87194 -0.00000 -0.00006 -0.00000 -0.00007 1.87187 A83 1.93896 0.00002 0.00014 0.00007 0.00021 1.93916 A84 1.96084 -0.00001 -0.00003 -0.00002 -0.00005 1.96079 A85 1.89183 -0.00001 -0.00002 -0.00004 -0.00005 1.89177 A86 1.89619 0.00001 -0.00004 0.00005 0.00001 1.89620 A87 1.90228 -0.00001 0.00001 -0.00006 -0.00005 1.90223 A88 1.90481 -0.00000 0.00002 0.00001 0.00003 1.90484 A89 1.92035 -0.00001 -0.00018 -0.00000 -0.00018 1.92017 A90 1.94186 -0.00000 0.00023 -0.00004 0.00019 1.94205 A91 1.90278 0.00000 0.00005 -0.00003 0.00002 1.90280 A92 1.88806 0.00000 -0.00001 0.00000 -0.00001 1.88805 A93 1.90533 0.00001 -0.00012 0.00007 -0.00005 1.90528 A94 1.89926 -0.00001 0.00022 -0.00016 0.00006 1.89933 A95 1.95873 0.00002 -0.00026 0.00018 -0.00008 1.95866 A96 1.92504 -0.00000 -0.00010 0.00003 -0.00006 1.92498 A97 1.88327 -0.00000 0.00014 -0.00006 0.00008 1.88335 A98 1.89609 0.00001 0.00001 0.00002 0.00003 1.89612 A99 1.90006 -0.00001 -0.00001 -0.00002 -0.00003 1.90003 A100 1.91460 -0.00001 0.00001 -0.00003 -0.00003 1.91458 A101 2.17354 0.00000 0.00005 -0.00003 0.00003 2.17356 A102 2.19456 0.00001 -0.00004 0.00004 0.00000 2.19456 A103 2.11396 -0.00001 0.00000 -0.00008 -0.00008 2.11388 A104 1.88349 0.00001 0.00001 -0.00000 0.00000 1.88350 A105 2.28567 0.00001 -0.00001 0.00009 0.00008 2.28574 A106 1.86328 -0.00000 -0.00001 0.00001 -0.00000 1.86327 A107 2.12783 -0.00000 0.00004 -0.00007 -0.00003 2.12780 A108 2.29208 0.00001 -0.00003 0.00006 0.00003 2.29211 A109 1.90703 0.00000 -0.00015 0.00016 0.00001 1.90705 A110 1.88274 0.00001 -0.00008 0.00006 -0.00003 1.88271 A111 1.88224 -0.00001 0.00017 -0.00012 0.00005 1.88229 A112 1.92104 -0.00001 0.00012 -0.00009 0.00003 1.92107 A113 1.93598 0.00001 -0.00004 0.00003 -0.00002 1.93597 A114 1.93345 -0.00000 -0.00002 -0.00002 -0.00004 1.93341 A115 1.88397 -0.00001 -0.00001 -0.00006 -0.00007 1.88389 A116 1.94571 0.00002 -0.00012 0.00015 0.00004 1.94574 A117 1.94070 -0.00001 0.00008 -0.00003 0.00004 1.94075 A118 1.89228 -0.00001 0.00009 -0.00005 0.00004 1.89232 A119 1.88693 0.00001 -0.00003 -0.00001 -0.00004 1.88690 A120 1.91247 -0.00000 -0.00000 -0.00000 -0.00001 1.91246 A121 1.89793 0.00001 -0.00004 0.00006 0.00001 1.89795 A122 1.93224 -0.00000 0.00003 -0.00003 0.00000 1.93224 A123 1.94460 0.00000 -0.00003 0.00002 -0.00001 1.94459 A124 1.89822 -0.00000 0.00001 -0.00002 -0.00001 1.89821 A125 1.88700 -0.00000 0.00002 -0.00001 0.00001 1.88701 A126 1.90277 -0.00000 0.00001 -0.00003 -0.00002 1.90275 A127 1.89938 0.00000 -0.00012 0.00002 -0.00010 1.89928 A128 1.93761 -0.00000 0.00009 0.00000 0.00009 1.93770 A129 1.92836 0.00001 0.00011 0.00003 0.00014 1.92850 A130 1.88605 -0.00000 -0.00009 -0.00001 -0.00009 1.88596 A131 1.90520 -0.00000 -0.00010 0.00000 -0.00009 1.90510 A132 1.90650 -0.00000 0.00009 -0.00004 0.00005 1.90655 A133 2.06888 0.00000 -0.00013 -0.00003 -0.00017 2.06871 A134 2.16866 0.00000 0.00015 0.00004 0.00019 2.16885 A135 2.04368 -0.00000 -0.00001 -0.00001 -0.00003 2.04365 A136 2.07295 -0.00000 -0.00003 -0.00001 -0.00003 2.07292 A137 2.12795 0.00001 0.00000 0.00004 0.00004 2.12799 A138 2.08227 -0.00001 0.00002 -0.00003 -0.00001 2.08226 A139 2.09705 0.00001 -0.00000 0.00004 0.00004 2.09709 A140 2.09049 -0.00001 -0.00000 -0.00004 -0.00004 2.09045 A141 2.09565 -0.00000 0.00001 -0.00001 0.00000 2.09565 A142 2.09788 -0.00001 0.00002 -0.00004 -0.00001 2.09787 A143 2.08623 0.00001 -0.00001 0.00002 0.00001 2.08624 A144 2.09907 0.00000 -0.00001 0.00001 0.00000 2.09907 A145 2.09497 0.00000 -0.00003 0.00001 -0.00002 2.09495 A146 2.09599 -0.00000 0.00001 0.00000 0.00002 2.09601 A147 2.09222 -0.00000 0.00001 -0.00001 0.00000 2.09223 A148 2.12195 -0.00000 0.00000 -0.00001 -0.00001 2.12194 A149 2.09159 0.00000 -0.00004 0.00003 -0.00000 2.09158 A150 2.06963 -0.00000 0.00004 -0.00002 0.00001 2.06965 A151 3.19223 -0.00000 -0.00048 0.00003 -0.00045 3.19178 A152 3.14671 0.00003 0.00035 0.00058 0.00093 3.14764 D1 -0.55075 0.00001 -0.00008 0.00032 0.00024 -0.55051 D2 -2.33716 -0.00004 -0.00182 -0.00026 -0.00207 -2.33922 D3 2.58573 -0.00002 -0.00043 -0.00026 -0.00069 2.58503 D4 -0.02781 -0.00000 0.00015 -0.00027 -0.00012 -0.02793 D5 2.71660 -0.00003 -0.00042 -0.00038 -0.00079 2.71581 D6 -0.26151 0.00001 0.00109 0.00005 0.00114 -0.26038 D7 2.56287 0.00002 0.00069 0.00020 0.00088 2.56376 D8 -2.06894 -0.00004 -0.00055 -0.00050 -0.00105 -2.06999 D9 0.75545 -0.00003 -0.00095 -0.00035 -0.00130 0.75415 D10 1.09696 -0.00001 -0.00038 0.00005 -0.00033 1.09663 D11 -2.36183 0.00000 -0.00079 0.00020 -0.00058 -2.36242 D12 1.77696 -0.00002 -0.00109 -0.00021 -0.00130 1.77567 D13 -1.19461 -0.00003 -0.00037 -0.00036 -0.00073 -1.19534 D14 -0.96667 0.00001 -0.00049 -0.00004 -0.00053 -0.96720 D15 2.34494 -0.00000 0.00023 -0.00019 0.00004 2.34498 D16 0.96561 -0.00003 -0.00006 -0.00032 -0.00038 0.96522 D17 -0.95260 0.00001 0.00015 0.00006 0.00021 -0.95239 D18 0.59481 -0.00000 -0.00020 0.00016 -0.00004 0.59477 D19 -0.55229 0.00001 -0.00032 0.00023 -0.00009 -0.55238 D20 1.46717 0.00001 -0.00028 0.00027 -0.00001 1.46716 D21 -2.68098 -0.00000 -0.00019 0.00024 0.00005 -2.68094 D22 2.37661 0.00000 0.00070 0.00001 0.00071 2.37732 D23 -1.88712 0.00000 0.00075 0.00006 0.00080 -1.88632 D24 0.24791 -0.00001 0.00083 0.00002 0.00085 0.24876 D25 -0.45385 -0.00001 0.00061 -0.00016 0.00045 -0.45341 D26 2.89686 -0.00001 0.00089 -0.00028 0.00060 2.89746 D27 2.87144 0.00000 -0.00026 0.00004 -0.00022 2.87122 D28 -0.06104 -0.00000 0.00002 -0.00008 -0.00006 -0.06110 D29 0.20393 -0.00000 -0.00074 -0.00006 -0.00080 0.20313 D30 -2.91970 0.00001 -0.00082 0.00011 -0.00072 -2.92042 D31 -3.12544 -0.00001 0.00019 -0.00025 -0.00006 -3.12550 D32 0.03411 0.00000 0.00010 -0.00008 0.00003 0.03413 D33 -2.77180 -0.00000 0.00025 0.00007 0.00032 -2.77148 D34 0.06525 0.00000 -0.00013 0.00021 0.00008 0.06533 D35 0.51772 -0.00001 0.00051 -0.00021 0.00031 0.51803 D36 -2.92842 0.00000 0.00014 -0.00007 0.00007 -2.92835 D37 -0.04564 -0.00000 0.00019 -0.00026 -0.00007 -0.04571 D38 3.11064 0.00000 0.00002 -0.00003 -0.00001 3.11063 D39 2.96185 0.00000 -0.00007 0.00000 -0.00007 2.96178 D40 -0.16505 0.00000 -0.00024 0.00023 -0.00001 -0.16506 D41 0.18237 0.00000 -0.00037 0.00035 -0.00002 0.18234 D42 -1.97467 -0.00000 -0.00025 0.00026 0.00001 -1.97466 D43 2.23016 -0.00000 -0.00030 0.00024 -0.00005 2.23011 D44 -2.79696 -0.00000 -0.00008 0.00005 -0.00003 -2.79699 D45 1.32919 -0.00000 0.00004 -0.00004 -0.00000 1.32919 D46 -0.74917 -0.00000 -0.00000 -0.00006 -0.00006 -0.74923 D47 0.72997 -0.00001 -0.00051 -0.00020 -0.00071 0.72926 D48 -1.31984 -0.00003 -0.00030 -0.00036 -0.00066 -1.32050 D49 2.84804 -0.00001 -0.00061 -0.00021 -0.00082 2.84722 D50 -2.41875 0.00000 -0.00044 0.00048 0.00005 -2.41870 D51 1.81463 -0.00002 -0.00022 0.00032 0.00009 1.81473 D52 -0.30068 -0.00000 -0.00054 0.00047 -0.00006 -0.30074 D53 0.15556 -0.00000 0.00082 0.00012 0.00094 0.15651 D54 -3.10863 0.00000 0.00026 0.00024 0.00049 -3.10813 D55 -2.98009 -0.00001 0.00076 -0.00045 0.00031 -2.97978 D56 0.03891 -0.00000 0.00019 -0.00033 -0.00014 0.03877 D57 -0.00879 -0.00001 -0.00006 -0.00053 -0.00059 -0.00938 D58 3.12025 -0.00000 -0.00028 -0.00029 -0.00058 3.11967 D59 3.12636 -0.00000 0.00001 0.00009 0.00010 3.12646 D60 -0.02778 0.00000 -0.00021 0.00032 0.00011 -0.02768 D61 2.94871 0.00001 -0.00075 0.00035 -0.00039 2.94832 D62 -0.03544 0.00000 -0.00010 0.00022 0.00012 -0.03532 D63 -0.23635 0.00001 -0.00116 0.00051 -0.00065 -0.23700 D64 3.06269 0.00000 -0.00051 0.00037 -0.00013 3.06255 D65 0.01891 0.00000 -0.00004 -0.00002 -0.00006 0.01886 D66 -3.13222 0.00000 -0.00026 0.00003 -0.00024 -3.13246 D67 -3.08314 0.00000 0.00034 -0.00017 0.00018 -3.08296 D68 0.04891 0.00000 0.00012 -0.00012 -0.00000 0.04891 D69 -0.08341 0.00000 0.00150 0.00018 0.00168 -0.08174 D70 2.03601 -0.00001 0.00104 0.00036 0.00140 2.03742 D71 -2.15844 0.00000 0.00117 0.00034 0.00151 -2.15694 D72 3.01020 0.00000 0.00104 0.00035 0.00139 3.01159 D73 -1.15356 -0.00000 0.00058 0.00054 0.00112 -1.15244 D74 0.93517 0.00001 0.00071 0.00052 0.00123 0.93639 D75 0.15270 -0.00001 -0.00110 -0.00020 -0.00130 0.15140 D76 2.17841 -0.00001 -0.00124 -0.00011 -0.00134 2.17706 D77 -1.98057 0.00000 -0.00107 -0.00022 -0.00129 -1.98186 D78 -3.01243 -0.00001 -0.00009 -0.00011 -0.00020 -3.01263 D79 -0.98672 -0.00001 -0.00023 -0.00002 -0.00025 -0.98697 D80 1.13749 0.00000 -0.00007 -0.00012 -0.00019 1.13730 D81 3.10679 -0.00001 0.00061 0.00020 0.00082 3.10760 D82 -0.06671 -0.00001 0.00119 -0.00029 0.00090 -0.06581 D83 -0.01423 -0.00001 -0.00027 0.00013 -0.00014 -0.01437 D84 3.09546 -0.00001 0.00031 -0.00037 -0.00006 3.09540 D85 0.01791 0.00001 -0.00062 0.00008 -0.00054 0.01737 D86 -3.11241 0.00001 -0.00055 -0.00001 -0.00056 -3.11297 D87 3.14023 0.00001 0.00020 0.00015 0.00036 3.14058 D88 0.00991 0.00002 0.00027 0.00007 0.00034 0.01024 D89 0.01303 -0.00000 0.00016 -0.00027 -0.00011 0.01292 D90 -3.09619 0.00000 -0.00043 0.00024 -0.00019 -3.09637 D91 3.14099 0.00001 0.00012 0.00023 0.00035 3.14134 D92 0.03178 0.00002 -0.00047 0.00074 0.00027 0.03205 D93 -0.00656 0.00001 0.00001 0.00030 0.00031 -0.00625 D94 3.13208 0.00000 -0.00016 0.00001 -0.00015 3.13194 D95 -3.13512 0.00000 0.00005 -0.00018 -0.00013 -3.13525 D96 0.00352 -0.00001 -0.00012 -0.00046 -0.00058 0.00294 D97 0.00934 -0.00001 0.00027 -0.00092 -0.00064 0.00870 D98 2.09753 -0.00002 0.00028 -0.00091 -0.00062 2.09691 D99 -2.09657 -0.00002 0.00031 -0.00097 -0.00066 -2.09723 D100 3.13525 0.00000 0.00022 -0.00034 -0.00012 3.13513 D101 -1.05975 -0.00000 0.00023 -0.00033 -0.00010 -1.05984 D102 1.02934 -0.00001 0.00026 -0.00039 -0.00014 1.02920 D103 1.13942 -0.00002 -0.00034 -0.00037 -0.00071 1.13870 D104 -1.93270 -0.00001 -0.00039 -0.00023 -0.00062 -1.93332 D105 -0.94627 -0.00001 -0.00017 -0.00039 -0.00057 -0.94684 D106 2.26479 -0.00000 -0.00022 -0.00025 -0.00047 2.26432 D107 -3.02154 -0.00000 -0.00049 -0.00026 -0.00075 -3.02229 D108 0.18953 0.00000 -0.00054 -0.00012 -0.00066 0.18887 D109 0.00683 0.00000 -0.00018 0.00020 0.00003 0.00685 D110 3.13204 -0.00000 0.00002 -0.00006 -0.00004 3.13201 D111 -3.11476 0.00001 -0.00027 0.00039 0.00012 -3.11463 D112 0.01046 0.00000 -0.00007 0.00013 0.00006 0.01052 D113 3.09763 0.00000 -0.00081 0.00008 -0.00073 3.09689 D114 -1.09083 0.00000 -0.00085 0.00011 -0.00074 -1.09157 D115 1.03633 -0.00000 -0.00080 0.00007 -0.00073 1.03560 D116 -1.05134 0.00000 -0.00100 0.00019 -0.00081 -1.05214 D117 1.04339 0.00000 -0.00104 0.00022 -0.00081 1.04258 D118 -3.11264 -0.00000 -0.00099 0.00019 -0.00080 -3.11344 D119 1.04354 0.00000 -0.00079 0.00004 -0.00075 1.04278 D120 3.13826 0.00000 -0.00083 0.00007 -0.00076 3.13750 D121 -1.01777 -0.00000 -0.00078 0.00003 -0.00075 -1.01851 D122 -3.05167 0.00000 -0.00137 0.00037 -0.00100 -3.05267 D123 -0.98020 0.00000 -0.00128 0.00034 -0.00094 -0.98114 D124 1.13400 0.00001 -0.00136 0.00041 -0.00095 1.13305 D125 1.08697 -0.00000 -0.00120 0.00018 -0.00102 1.08595 D126 -3.12474 -0.00001 -0.00111 0.00015 -0.00096 -3.12570 D127 -1.01054 -0.00000 -0.00120 0.00022 -0.00097 -1.01152 D128 -0.98794 0.00000 -0.00142 0.00044 -0.00099 -0.98892 D129 1.08353 0.00000 -0.00133 0.00041 -0.00093 1.08261 D130 -3.08545 0.00001 -0.00142 0.00048 -0.00094 -3.08639 D131 -2.99889 -0.00000 -0.00032 -0.00032 -0.00064 -2.99954 D132 -0.92187 -0.00001 -0.00030 -0.00037 -0.00068 -0.92255 D133 1.21130 -0.00000 -0.00039 -0.00026 -0.00065 1.21065 D134 -0.91649 0.00000 -0.00037 -0.00022 -0.00058 -0.91707 D135 1.16054 0.00000 -0.00035 -0.00027 -0.00062 1.15992 D136 -2.98948 0.00000 -0.00044 -0.00016 -0.00059 -2.99007 D137 1.20452 -0.00000 -0.00023 -0.00036 -0.00059 1.20393 D138 -3.00164 -0.00000 -0.00022 -0.00041 -0.00063 -3.00227 D139 -0.86848 -0.00000 -0.00030 -0.00030 -0.00060 -0.86907 D140 0.00527 -0.00000 0.00015 -0.00018 -0.00003 0.00524 D141 -3.12567 -0.00000 0.00040 -0.00023 0.00017 -3.12550 D142 3.13288 0.00000 -0.00010 0.00008 -0.00002 3.13286 D143 0.00194 0.00000 0.00016 0.00002 0.00018 0.00212 D144 -3.04385 0.00000 0.00030 -0.00025 0.00005 -3.04380 D145 -0.97928 0.00000 0.00032 -0.00026 0.00006 -0.97922 D146 1.15690 -0.00000 0.00041 -0.00030 0.00011 1.15701 D147 1.13486 -0.00000 0.00076 -0.00052 0.00023 1.13510 D148 -3.08375 0.00000 0.00078 -0.00053 0.00024 -3.08351 D149 -0.94758 -0.00000 0.00086 -0.00057 0.00029 -0.94728 D150 -0.97383 -0.00000 0.00049 -0.00037 0.00012 -0.97371 D151 1.09074 -0.00000 0.00050 -0.00038 0.00013 1.09087 D152 -3.05627 -0.00001 0.00059 -0.00042 0.00018 -3.05609 D153 3.12177 -0.00000 0.00121 -0.00026 0.00095 3.12271 D154 -1.07430 -0.00001 0.00118 -0.00030 0.00088 -1.07342 D155 1.03963 -0.00000 0.00106 -0.00024 0.00082 1.04045 D156 -1.02353 0.00001 0.00086 0.00002 0.00088 -1.02265 D157 1.06359 0.00000 0.00083 -0.00002 0.00082 1.06440 D158 -3.10568 0.00001 0.00072 0.00004 0.00076 -3.10492 D159 1.06223 0.00000 0.00119 -0.00022 0.00097 1.06320 D160 -3.13384 -0.00000 0.00116 -0.00025 0.00091 -3.13293 D161 -1.01991 -0.00000 0.00104 -0.00020 0.00085 -1.01907 D162 3.10206 0.00000 0.00046 0.00053 0.00099 3.10304 D163 -1.09811 0.00000 0.00062 0.00046 0.00108 -1.09703 D164 1.02371 0.00001 0.00036 0.00059 0.00095 1.02466 D165 0.98932 -0.00000 0.00034 0.00048 0.00082 0.99014 D166 3.07234 -0.00000 0.00051 0.00041 0.00092 3.07326 D167 -1.08903 -0.00000 0.00025 0.00054 0.00079 -1.08824 D168 -1.11415 0.00001 0.00032 0.00062 0.00094 -1.11321 D169 0.96886 0.00001 0.00049 0.00055 0.00104 0.96990 D170 3.09069 0.00001 0.00023 0.00068 0.00091 3.09159 D171 -0.00201 -0.00002 -0.00017 -0.00022 -0.00039 -0.00241 D172 -3.14027 -0.00000 0.00002 0.00010 0.00012 -3.14015 D173 -3.13083 -0.00001 -0.00009 -0.00032 -0.00041 -3.13125 D174 0.01410 0.00000 0.00010 0.00000 0.00010 0.01420 D175 -3.12714 0.00000 0.00007 0.00037 0.00044 -3.12670 D176 -1.05072 0.00000 0.00011 0.00035 0.00046 -1.05026 D177 1.08907 0.00000 0.00007 0.00044 0.00051 1.08958 D178 1.09165 -0.00000 0.00019 0.00026 0.00045 1.09210 D179 -3.11512 -0.00000 0.00023 0.00024 0.00047 -3.11465 D180 -0.97533 0.00000 0.00019 0.00033 0.00052 -0.97481 D181 -1.05437 0.00000 0.00016 0.00034 0.00050 -1.05387 D182 1.02205 0.00000 0.00020 0.00032 0.00052 1.02257 D183 -3.12134 0.00000 0.00016 0.00041 0.00057 -3.12078 D184 -3.13904 0.00000 -0.00024 0.00035 0.00011 -3.13893 D185 -1.05460 0.00000 -0.00023 0.00035 0.00011 -1.05448 D186 1.06604 -0.00000 -0.00022 0.00031 0.00009 1.06613 D187 -1.05973 0.00000 -0.00040 0.00053 0.00012 -1.05961 D188 1.02471 0.00000 -0.00040 0.00052 0.00013 1.02483 D189 -3.13784 -0.00000 -0.00038 0.00048 0.00010 -3.13774 D190 1.08777 0.00000 -0.00039 0.00048 0.00009 1.08786 D191 -3.11098 0.00000 -0.00038 0.00047 0.00009 -3.11088 D192 -0.99034 0.00000 -0.00036 0.00043 0.00007 -0.99027 D193 3.09344 -0.00000 0.00027 -0.00026 0.00001 3.09345 D194 -1.11610 -0.00000 0.00015 -0.00026 -0.00011 -1.11622 D195 1.00187 -0.00000 0.00040 -0.00029 0.00011 1.00198 D196 1.00577 -0.00000 0.00038 -0.00040 -0.00002 1.00575 D197 3.07941 -0.00000 0.00025 -0.00039 -0.00015 3.07927 D198 -1.08580 -0.00001 0.00050 -0.00043 0.00007 -1.08572 D199 -1.13306 0.00000 0.00026 -0.00028 -0.00001 -1.13308 D200 0.94058 0.00000 0.00014 -0.00027 -0.00014 0.94044 D201 3.05856 0.00000 0.00039 -0.00031 0.00008 3.05864 D202 0.04483 0.00000 -0.00021 0.00012 -0.00008 0.04474 D203 -3.09076 0.00001 -0.00032 0.00025 -0.00006 -3.09082 D204 3.12193 -0.00000 -0.00016 -0.00000 -0.00016 3.12176 D205 -0.01366 0.00000 -0.00027 0.00013 -0.00014 -0.01380 D206 3.08617 -0.00001 0.00033 -0.00028 0.00005 3.08623 D207 -0.04943 -0.00001 0.00029 -0.00016 0.00013 -0.04930 D208 0.01314 -0.00000 0.00030 -0.00014 0.00015 0.01329 D209 -3.12247 0.00000 0.00025 -0.00002 0.00023 -3.12224 D210 -3.13957 -0.00000 0.00009 -0.00006 0.00003 -3.13955 D211 0.00486 -0.00000 0.00009 -0.00008 0.00002 0.00488 D212 0.00805 0.00000 -0.00001 0.00006 0.00005 0.00810 D213 -3.13069 0.00000 -0.00001 0.00005 0.00004 -3.13066 D214 -3.14066 0.00000 -0.00002 0.00007 0.00005 -3.14061 D215 0.00494 0.00000 0.00007 0.00004 0.00010 0.00505 D216 0.00378 0.00000 -0.00002 0.00006 0.00004 0.00382 D217 -3.13381 0.00000 0.00007 0.00002 0.00009 -3.13372 D218 3.13358 -0.00000 -0.00006 -0.00003 -0.00009 3.13349 D219 -0.00542 -0.00000 -0.00004 -0.00005 -0.00009 -0.00552 D220 -0.00400 -0.00000 0.00002 -0.00006 -0.00004 -0.00404 D221 3.14018 -0.00000 0.00004 -0.00008 -0.00004 3.14014 D222 -0.00390 0.00000 -0.00015 0.00011 -0.00004 -0.00394 D223 3.13178 -0.00000 -0.00011 -0.00001 -0.00012 3.13166 D224 3.14027 0.00000 -0.00012 0.00008 -0.00004 3.14023 D225 -0.00723 -0.00000 -0.00008 -0.00004 -0.00012 -0.00735 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005562 0.001800 NO RMS Displacement 0.001416 0.001200 NO Predicted change in Energy=-1.491550D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS4 Framework group C1[X(C27H39BN6NiS4)] Deg. of freedom 228 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 -0.972912 -0.725230 0.041722 2 16 0 -2.003984 0.361103 -1.621033 3 16 0 -3.980213 0.321715 -1.062897 4 16 0 -3.823749 1.167511 0.787566 5 16 0 -2.405432 -0.080467 1.649078 6 7 0 1.468824 -0.241769 1.191726 7 7 0 0.501049 -1.586479 2.613974 8 7 0 1.476990 -0.689087 -1.285611 9 7 0 0.247814 -2.169584 -2.312116 10 7 0 1.104445 1.674356 -0.477744 11 7 0 -0.143398 3.463820 -0.282069 12 5 0 1.903947 0.339427 -0.190572 13 6 0 0.364282 -1.034288 1.370783 14 6 0 2.242382 -0.242052 2.347461 15 1 0 3.158477 0.334444 2.428653 16 6 0 1.641225 -1.072523 3.236466 17 1 0 1.925989 -1.353441 4.243955 18 6 0 -0.271003 -2.713178 3.232773 19 6 0 -1.141577 -3.409672 2.182214 20 1 0 -1.650353 -4.254152 2.673234 21 1 0 -1.900488 -2.744136 1.749883 22 1 0 -0.506927 -3.806005 1.371653 23 6 0 -1.109401 -2.178564 4.403888 24 1 0 -1.601880 -3.024030 4.910511 25 1 0 -0.462282 -1.668319 5.137030 26 1 0 -1.877889 -1.475812 4.051657 27 6 0 0.741120 -3.754073 3.759548 28 1 0 0.183018 -4.646816 4.080852 29 1 0 1.447007 -4.046324 2.965458 30 1 0 1.309033 -3.386722 4.627177 31 6 0 0.271086 -1.323663 -1.243540 32 6 0 2.187282 -1.099748 -2.406480 33 1 0 3.171717 -0.707888 -2.643310 34 6 0 1.426535 -2.026168 -3.047392 35 1 0 1.619427 -2.598409 -3.948135 36 6 0 -0.793861 -3.173460 -2.697396 37 6 0 -1.903665 -3.272690 -1.644037 38 1 0 -2.569734 -4.096281 -1.947730 39 1 0 -1.488994 -3.509163 -0.652683 40 1 0 -2.495819 -2.350094 -1.573038 41 6 0 -1.391461 -2.761209 -4.052919 42 1 0 -2.146233 -3.504194 -4.355834 43 1 0 -1.872902 -1.774581 -3.968181 44 1 0 -0.616500 -2.719631 -4.835510 45 6 0 -0.105910 -4.548639 -2.807054 46 1 0 -0.865425 -5.307328 -3.051188 47 1 0 0.659420 -4.569331 -3.597668 48 1 0 0.365508 -4.817992 -1.847425 49 6 0 0.307085 2.362567 0.342572 50 1 0 0.044065 2.052021 1.349529 51 6 0 1.153187 2.350866 -1.681626 52 1 0 1.746783 1.977357 -2.512339 53 6 0 0.378613 3.469461 -1.566537 54 1 0 0.150976 4.258882 -2.274436 55 6 0 -1.060388 4.517306 0.260266 56 6 0 -1.433010 4.168305 1.704277 57 1 0 -2.117035 4.945602 2.074909 58 1 0 -1.946090 3.195596 1.764605 59 1 0 -0.542718 4.157165 2.354032 60 6 0 -0.313414 5.860103 0.218084 61 1 0 -0.974125 6.645052 0.616561 62 1 0 0.598408 5.818081 0.834387 63 1 0 -0.037895 6.134817 -0.812202 64 6 0 -2.310243 4.560116 -0.634307 65 1 0 -3.017844 5.295259 -0.220956 66 1 0 -2.052489 4.872837 -1.658752 67 1 0 -2.794626 3.571453 -0.667711 68 6 0 3.504107 0.609889 -0.217841 69 6 0 4.377577 -0.497626 -0.126786 70 1 0 3.948049 -1.507339 -0.083577 71 6 0 5.766198 -0.342336 -0.083319 72 1 0 6.415342 -1.220007 -0.014703 73 6 0 6.325177 0.944258 -0.124579 74 1 0 7.410488 1.073735 -0.091929 75 6 0 5.484260 2.059075 -0.202775 76 1 0 5.910916 3.065937 -0.227727 77 6 0 4.091170 1.888467 -0.246259 78 1 0 3.455293 2.779324 -0.297858 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0864331 0.0812933 0.0669928 Standard basis: def2TZVPP (5D, 7F) There are 2081 symmetry adapted cartesian basis functions of A symmetry. There are 1832 symmetry adapted basis functions of A symmetry. 1832 basis functions, 2803 primitive gaussians, 2081 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6839.1151084471 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 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= 78. 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= 232903 NPrTT= 650294 LenC2= 180347 LenP2D= 345935. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 110 by ecpmxn. NBasis= 1832 RedAO= T EigKep= 6.39D-06 NBF= 1832 NBsUse= 1832 1.00D-06 EigRej= -1.00D+00 NBFU= 1832 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.000000 -0.000006 -0.002500 Ang= -0.29 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= 71824347. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2429 1622. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 4696 963. Error on total polarization charges = 0.02421 SCF Done: E(RMN15L) = -4506.15110267 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 232903 NPrTT= 650294 LenC2= 180347 LenP2D= 345935. 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 -0.000009892 0.000027555 0.000019973 2 16 0.000037574 -0.000027935 0.000013702 3 16 -0.000042546 -0.000005910 -0.000001772 4 16 0.000036570 0.000035757 0.000033311 5 16 -0.000039847 -0.000052361 -0.000019152 6 7 -0.000005238 -0.000013829 -0.000015745 7 7 0.000027625 0.000003223 0.000000169 8 7 0.000028517 -0.000007962 -0.000041353 9 7 -0.000027527 0.000043999 0.000023363 10 7 0.000018923 -0.000022504 -0.000038924 11 7 -0.000001768 -0.000044053 0.000018358 12 5 -0.000005021 0.000023985 0.000047928 13 6 0.000005426 0.000006072 -0.000010727 14 6 -0.000007919 0.000000903 -0.000029622 15 1 0.000001979 -0.000006228 0.000009596 16 6 -0.000006428 0.000007747 0.000016231 17 1 0.000003813 -0.000008144 -0.000001446 18 6 -0.000004890 0.000007620 0.000018729 19 6 -0.000006604 0.000016431 0.000027628 20 1 0.000003093 0.000000733 -0.000017204 21 1 0.000003322 -0.000004857 -0.000006561 22 1 0.000004002 -0.000007031 -0.000000875 23 6 0.000007022 -0.000003758 -0.000002923 24 1 0.000001040 0.000000557 0.000001235 25 1 0.000000951 -0.000006758 -0.000001616 26 1 -0.000004574 -0.000006400 0.000004716 27 6 -0.000011336 -0.000027864 -0.000012455 28 1 -0.000001646 -0.000000198 -0.000014155 29 1 0.000003480 0.000002200 0.000002165 30 1 -0.000000829 0.000002520 0.000007376 31 6 0.000006040 -0.000048774 -0.000008934 32 6 -0.000028546 0.000014727 0.000021312 33 1 -0.000006134 0.000001142 -0.000008053 34 6 0.000046847 -0.000000365 0.000005331 35 1 -0.000015684 0.000003484 -0.000001306 36 6 0.000024566 -0.000018110 -0.000004104 37 6 0.000013984 -0.000025901 0.000012453 38 1 0.000004013 0.000012017 -0.000006128 39 1 -0.000001341 0.000006986 0.000003607 40 1 0.000007999 0.000007277 -0.000000457 41 6 0.000019495 0.000008523 0.000019117 42 1 -0.000000404 0.000000600 0.000001051 43 1 -0.000020908 -0.000004782 -0.000015349 44 1 -0.000002307 0.000010794 0.000006485 45 6 -0.000028393 -0.000012658 -0.000028451 46 1 0.000005914 0.000014502 -0.000021747 47 1 0.000003802 0.000004820 0.000012797 48 1 -0.000000088 0.000005422 0.000004779 49 6 0.000011081 0.000069869 -0.000009776 50 1 0.000000128 -0.000026148 0.000010628 51 6 0.000014956 0.000028345 0.000034776 52 1 -0.000009549 0.000002207 0.000001563 53 6 -0.000022714 -0.000012310 -0.000022766 54 1 -0.000003782 0.000007427 0.000011465 55 6 0.000023301 0.000027456 -0.000011555 56 6 0.000003441 -0.000018069 -0.000010249 57 1 0.000001527 -0.000009109 0.000008300 58 1 -0.000014115 0.000007143 -0.000010547 59 1 0.000012868 0.000004064 -0.000002981 60 6 -0.000020825 -0.000009896 0.000015948 61 1 0.000005078 0.000002262 0.000002716 62 1 0.000000592 -0.000000719 0.000002977 63 1 -0.000000177 -0.000001159 -0.000001423 64 6 0.000002078 0.000007630 -0.000017799 65 1 -0.000004813 -0.000005171 -0.000001760 66 1 -0.000002635 0.000006365 0.000010801 67 1 -0.000007720 0.000003274 -0.000031292 68 6 -0.000005686 -0.000004581 0.000009680 69 6 0.000007270 -0.000006867 0.000005779 70 1 0.000001745 0.000007496 -0.000008151 71 6 -0.000006843 -0.000009842 0.000020447 72 1 -0.000005103 0.000002428 -0.000003576 73 6 0.000001726 0.000012393 0.000003064 74 1 -0.000004638 -0.000004003 0.000001049 75 6 -0.000002887 0.000012680 -0.000013818 76 1 -0.000005602 -0.000001177 0.000004430 77 6 -0.000003150 0.000002632 -0.000011753 78 1 -0.000001680 -0.000007835 -0.000008529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069869 RMS 0.000016499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090546 RMS 0.000016425 Search for a local minimum. Step number 21 out of a maximum of 468 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 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.81D-06 DEPred=-1.49D-07 R= 1.21D+01 TightC=F SS= 1.41D+00 RLast= 9.23D-03 DXNew= 8.4853D-01 2.7681D-02 Trust test= 1.21D+01 RLast= 9.23D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 1 1 1 1 -1 1 -1 1 0 0 1 -1 0 0 1 ITU= 0 Eigenvalues --- 0.00189 0.00307 0.00333 0.00356 0.00395 Eigenvalues --- 0.00433 0.00452 0.00472 0.00505 0.00569 Eigenvalues --- 0.00621 0.00721 0.00977 0.01181 0.01240 Eigenvalues --- 0.01338 0.01495 0.01525 0.01609 0.01679 Eigenvalues --- 0.01924 0.01974 0.02108 0.02135 0.02215 Eigenvalues --- 0.02234 0.02245 0.02270 0.02276 0.02287 Eigenvalues --- 0.02339 0.02398 0.02478 0.02513 0.02525 Eigenvalues --- 0.02566 0.02587 0.02598 0.02613 0.02733 Eigenvalues --- 0.03004 0.03171 0.03565 0.03899 0.04089 Eigenvalues --- 0.04266 0.04651 0.04770 0.04909 0.05169 Eigenvalues --- 0.05314 0.05387 0.05428 0.05471 0.05518 Eigenvalues --- 0.05533 0.05536 0.05582 0.05602 0.05630 Eigenvalues --- 0.05669 0.05710 0.05749 0.05776 0.05814 Eigenvalues --- 0.05846 0.05861 0.05874 0.05944 0.05960 Eigenvalues --- 0.06047 0.06133 0.06147 0.06582 0.06687 Eigenvalues --- 0.07295 0.08358 0.09220 0.10991 0.12099 Eigenvalues --- 0.13148 0.13310 0.13790 0.14851 0.15036 Eigenvalues --- 0.15181 0.15458 0.15588 0.15761 0.15835 Eigenvalues --- 0.15868 0.15888 0.15933 0.15987 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 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16007 0.16020 0.16030 0.16046 Eigenvalues --- 0.16104 0.16132 0.16178 0.16282 0.16425 Eigenvalues --- 0.16582 0.16816 0.17265 0.17608 0.18532 Eigenvalues --- 0.19927 0.21517 0.21995 0.22009 0.22091 Eigenvalues --- 0.22757 0.22928 0.23067 0.23108 0.23488 Eigenvalues --- 0.23616 0.23953 0.24463 0.24919 0.25364 Eigenvalues --- 0.25837 0.26016 0.26387 0.27091 0.28159 Eigenvalues --- 0.29053 0.29236 0.29372 0.29471 0.29749 Eigenvalues --- 0.29912 0.30101 0.30139 0.30443 0.30752 Eigenvalues --- 0.30985 0.31287 0.32000 0.32928 0.33686 Eigenvalues --- 0.36240 0.38709 0.40434 0.41013 0.42166 Eigenvalues --- 0.42926 0.44282 0.44416 0.45898 0.46534 Eigenvalues --- 0.46804 0.47475 0.48032 0.48381 0.49022 Eigenvalues --- 0.49210 0.50500 0.50935 0.51046 0.51206 Eigenvalues --- 0.51258 0.51293 0.51304 0.51312 0.51329 Eigenvalues --- 0.51338 0.51349 0.51355 0.51373 0.51381 Eigenvalues --- 0.51384 0.51402 0.51403 0.51411 0.51443 Eigenvalues --- 0.51466 0.51478 0.51503 0.51512 0.51583 Eigenvalues --- 0.51604 0.51729 0.51804 0.52116 0.52725 Eigenvalues --- 0.53543 0.56070 0.56362 0.56954 0.57504 Eigenvalues --- 0.57584 0.57627 0.57643 0.57666 0.57672 Eigenvalues --- 0.57703 0.57712 0.57727 0.57805 0.57861 Eigenvalues --- 0.57955 0.58613 0.83307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.72383448D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33544 -0.06584 -0.32096 -0.13797 0.18874 RFO-DIIS coefs: -0.03166 0.05680 -0.01823 -0.00220 -0.00413 Iteration 1 RMS(Cart)= 0.00131953 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22893 0.00002 0.00013 -0.00001 0.00011 4.22904 R2 4.24723 0.00002 0.00001 0.00004 0.00005 4.24728 R3 3.61032 -0.00000 0.00006 -0.00003 0.00004 3.61036 R4 3.56430 0.00002 0.00002 -0.00004 -0.00003 3.56428 R5 3.88133 0.00003 0.00011 0.00006 0.00017 3.88149 R6 3.85618 -0.00001 0.00003 -0.00004 -0.00002 3.85616 R7 3.92375 -0.00006 -0.00012 -0.00014 -0.00026 3.92349 R8 2.95056 -0.00002 0.00008 -0.00011 -0.00003 2.95052 R9 2.59117 0.00002 -0.00003 -0.00001 -0.00004 2.59114 R10 2.62809 -0.00000 -0.00003 0.00004 0.00001 2.62810 R11 2.58357 -0.00001 0.00003 -0.00002 0.00001 2.58358 R12 2.63997 -0.00001 0.00000 -0.00002 -0.00001 2.63996 R13 2.83360 0.00001 -0.00002 -0.00000 -0.00003 2.83357 R14 2.95139 0.00000 0.00002 -0.00005 -0.00003 2.95136 R15 2.57632 0.00004 0.00002 0.00001 0.00002 2.57634 R16 2.62496 -0.00003 0.00000 -0.00001 -0.00001 2.62495 R17 2.57584 -0.00002 -0.00004 -0.00003 -0.00007 2.57577 R18 2.63925 0.00001 0.00001 0.00002 0.00003 2.63928 R19 2.82910 -0.00001 -0.00003 0.00003 -0.00000 2.82910 R20 2.99013 0.00002 0.00001 -0.00001 -0.00000 2.99013 R21 2.52286 0.00001 -0.00005 0.00002 -0.00003 2.52284 R22 2.61123 -0.00003 -0.00005 0.00001 -0.00003 2.61119 R23 2.53946 0.00003 0.00001 0.00000 0.00001 2.53947 R24 2.62011 -0.00002 0.00004 -0.00002 0.00002 2.62013 R25 2.83133 0.00002 0.00002 -0.00005 -0.00003 2.83130 R26 3.06719 -0.00001 0.00012 -0.00012 0.00000 3.06719 R27 2.05117 -0.00001 -0.00003 0.00001 -0.00002 2.05115 R28 2.56433 0.00000 -0.00005 0.00005 0.00000 2.56433 R29 2.04845 -0.00001 -0.00002 0.00001 -0.00001 2.04844 R30 2.89485 -0.00001 0.00002 -0.00003 -0.00001 2.89484 R31 2.90319 -0.00001 -0.00001 -0.00002 -0.00003 2.90316 R32 2.91860 -0.00003 -0.00002 -0.00005 -0.00007 2.91853 R33 2.08136 -0.00002 -0.00000 -0.00001 -0.00001 2.08135 R34 2.07508 0.00001 0.00001 -0.00000 0.00001 2.07509 R35 2.08459 0.00000 -0.00001 0.00001 -0.00000 2.08459 R36 2.08214 -0.00000 -0.00001 0.00001 -0.00000 2.08214 R37 2.08437 -0.00000 0.00002 -0.00001 0.00001 2.08438 R38 2.07741 0.00000 -0.00000 0.00001 0.00000 2.07741 R39 2.08016 -0.00001 0.00000 -0.00000 -0.00000 2.08016 R40 2.08236 0.00000 0.00001 0.00000 0.00001 2.08237 R41 2.07891 0.00000 -0.00001 0.00000 -0.00001 2.07890 R42 2.05169 -0.00000 -0.00004 0.00002 -0.00002 2.05167 R43 2.56875 -0.00001 -0.00008 0.00007 -0.00001 2.56873 R44 2.04929 -0.00002 -0.00001 -0.00001 -0.00002 2.04927 R45 2.89756 -0.00001 0.00002 -0.00004 -0.00002 2.89754 R46 2.90583 -0.00002 0.00004 -0.00008 -0.00004 2.90579 R47 2.91313 -0.00004 -0.00001 -0.00005 -0.00006 2.91307 R48 2.08229 -0.00001 0.00000 -0.00001 -0.00001 2.08228 R49 2.07926 0.00001 -0.00001 0.00001 -0.00000 2.07926 R50 2.07601 -0.00001 -0.00002 0.00002 -0.00000 2.07601 R51 2.08167 0.00000 -0.00000 0.00000 -0.00000 2.08167 R52 2.08076 0.00003 0.00001 0.00003 0.00004 2.08080 R53 2.08277 -0.00001 -0.00001 -0.00000 -0.00001 2.08276 R54 2.08048 -0.00002 -0.00001 -0.00000 -0.00002 2.08046 R55 2.07975 -0.00000 0.00002 -0.00001 0.00001 2.07976 R56 2.08357 0.00001 -0.00000 0.00001 0.00001 2.08357 R57 2.05240 -0.00000 -0.00003 0.00002 -0.00001 2.05240 R58 2.05446 -0.00001 -0.00002 0.00000 -0.00002 2.05445 R59 2.58033 0.00002 -0.00007 0.00009 0.00002 2.58035 R60 2.04940 -0.00001 -0.00003 0.00001 -0.00002 2.04937 R61 2.89432 -0.00002 -0.00000 -0.00003 -0.00003 2.89429 R62 2.90481 -0.00002 0.00003 -0.00005 -0.00002 2.90479 R63 2.90565 -0.00000 0.00003 -0.00008 -0.00004 2.90561 R64 2.07823 -0.00000 0.00000 -0.00000 -0.00000 2.07823 R65 2.08132 -0.00001 0.00003 -0.00002 0.00001 2.08133 R66 2.08292 0.00001 -0.00002 0.00002 -0.00000 2.08292 R67 2.07996 -0.00001 0.00000 -0.00001 -0.00000 2.07996 R68 2.08129 0.00000 -0.00001 0.00000 -0.00000 2.08129 R69 2.08116 0.00000 0.00000 0.00000 0.00000 2.08117 R70 2.08041 0.00001 -0.00000 0.00001 0.00001 2.08042 R71 2.08189 -0.00001 -0.00001 -0.00002 -0.00003 2.08186 R72 2.08144 -0.00003 -0.00001 0.00001 0.00000 2.08145 R73 2.67103 -0.00000 -0.00002 0.00004 0.00002 2.67104 R74 2.65922 0.00002 -0.00006 0.00006 -0.00001 2.65922 R75 2.07516 -0.00001 -0.00003 0.00001 -0.00001 2.07514 R76 2.64175 -0.00001 -0.00008 0.00005 -0.00003 2.64172 R77 2.06699 -0.00000 -0.00002 0.00001 -0.00001 2.06697 R78 2.65201 0.00001 -0.00006 0.00007 0.00002 2.65202 R79 2.06640 -0.00001 -0.00002 0.00001 -0.00001 2.06639 R80 2.64296 0.00001 -0.00008 0.00008 -0.00000 2.64296 R81 2.06701 -0.00000 -0.00002 0.00001 -0.00001 2.06700 R82 2.65350 0.00000 -0.00004 0.00006 0.00002 2.65351 R83 2.07063 0.00001 -0.00002 0.00002 0.00000 2.07063 A1 1.66941 -0.00001 0.00001 0.00002 0.00002 1.66943 A2 2.73354 0.00003 -0.00016 0.00004 -0.00012 2.73342 A3 1.52237 0.00004 -0.00015 -0.00005 -0.00019 1.52217 A4 1.56580 0.00001 0.00012 0.00011 0.00023 1.56603 A5 1.53187 -0.00004 -0.00001 -0.00000 -0.00001 1.53186 A6 1.80503 -0.00000 0.00012 0.00009 0.00020 1.80523 A7 1.73625 -0.00000 -0.00018 0.00001 -0.00016 1.73608 A8 1.75128 0.00001 0.00002 -0.00003 -0.00001 1.75127 A9 1.88711 0.00001 -0.00011 -0.00002 -0.00013 1.88699 A10 2.15945 0.00002 0.00005 -0.00001 0.00005 2.15949 A11 2.19049 -0.00002 -0.00005 0.00001 -0.00004 2.19046 A12 1.91710 0.00000 0.00002 -0.00000 0.00002 1.91711 A13 1.91584 0.00002 -0.00000 0.00002 0.00002 1.91585 A14 2.24879 -0.00002 -0.00004 0.00002 -0.00001 2.24878 A15 2.10921 0.00000 0.00006 -0.00002 0.00004 2.10924 A16 2.12551 0.00003 0.00003 0.00002 0.00005 2.12555 A17 2.24039 -0.00004 -0.00001 -0.00002 -0.00003 2.24035 A18 1.91728 0.00001 -0.00001 0.00000 -0.00001 1.91727 A19 1.91196 0.00001 0.00004 -0.00003 0.00001 1.91197 A20 2.25205 0.00002 0.00000 0.00001 0.00001 2.25206 A21 2.11836 -0.00003 -0.00004 0.00003 -0.00001 2.11835 A22 2.24614 0.00003 -0.00009 -0.00004 -0.00013 2.24601 A23 2.15717 -0.00003 0.00003 0.00008 0.00010 2.15727 A24 1.87971 0.00000 0.00005 -0.00004 0.00002 1.87973 A25 1.88361 -0.00001 -0.00001 0.00001 -0.00000 1.88361 A26 2.23081 0.00004 0.00004 -0.00005 -0.00001 2.23079 A27 2.16869 -0.00003 -0.00003 0.00006 0.00003 2.16872 A28 1.87487 -0.00004 0.00004 0.00003 0.00006 1.87493 A29 1.91124 0.00004 0.00002 -0.00012 -0.00010 1.91114 A30 1.93012 0.00002 -0.00002 -0.00001 -0.00003 1.93009 A31 1.86524 0.00007 -0.00007 0.00017 0.00010 1.86534 A32 1.94708 0.00000 0.00007 -0.00006 0.00001 1.94710 A33 1.93318 -0.00009 -0.00003 -0.00001 -0.00004 1.93314 A34 1.96002 0.00004 0.00001 0.00000 0.00002 1.96003 A35 2.44641 -0.00002 0.00003 0.00001 0.00004 2.44644 A36 1.84585 -0.00001 -0.00002 0.00000 -0.00002 1.84583 A37 2.13117 -0.00000 -0.00007 0.00004 -0.00003 2.13114 A38 1.87355 0.00000 0.00001 -0.00001 -0.00000 1.87354 A39 2.27830 -0.00000 0.00005 -0.00003 0.00003 2.27832 A40 1.87004 -0.00001 -0.00000 -0.00001 -0.00002 1.87002 A41 2.13318 0.00000 0.00000 -0.00001 -0.00001 2.13317 A42 2.27985 0.00001 0.00000 0.00002 0.00002 2.27988 A43 1.92968 0.00000 -0.00004 0.00005 0.00001 1.92969 A44 1.91143 0.00000 -0.00002 0.00000 -0.00002 1.91141 A45 1.88572 0.00000 0.00000 0.00003 0.00003 1.88575 A46 1.95073 -0.00000 0.00001 -0.00001 0.00000 1.95073 A47 1.87539 -0.00001 0.00001 -0.00006 -0.00006 1.87533 A48 1.90938 0.00000 0.00004 -0.00001 0.00003 1.90942 A49 1.88114 0.00000 0.00000 0.00003 0.00003 1.88117 A50 1.96840 -0.00000 0.00003 -0.00003 -0.00001 1.96839 A51 1.91804 0.00001 -0.00002 0.00002 0.00000 1.91805 A52 1.89755 -0.00000 0.00004 -0.00003 0.00001 1.89757 A53 1.89427 -0.00000 0.00002 -0.00000 0.00002 1.89429 A54 1.90295 -0.00001 -0.00007 0.00001 -0.00006 1.90289 A55 1.90435 -0.00000 -0.00002 0.00004 0.00001 1.90437 A56 1.92569 -0.00000 0.00007 -0.00007 0.00000 1.92569 A57 1.93874 0.00001 -0.00002 0.00002 0.00000 1.93875 A58 1.88765 0.00000 -0.00001 0.00001 0.00001 1.88765 A59 1.90223 -0.00000 -0.00003 0.00000 -0.00003 1.90219 A60 1.90432 -0.00000 0.00000 -0.00000 0.00000 1.90433 A61 1.89008 -0.00001 -0.00002 -0.00003 -0.00005 1.89003 A62 1.93130 0.00001 -0.00001 0.00002 0.00001 1.93131 A63 1.96302 0.00001 0.00007 0.00000 0.00007 1.96309 A64 1.89656 0.00000 0.00000 -0.00001 -0.00001 1.89655 A65 1.87795 -0.00000 -0.00002 -0.00000 -0.00002 1.87792 A66 1.90309 -0.00001 -0.00002 0.00002 -0.00000 1.90309 A67 2.04512 0.00001 -0.00002 -0.00004 -0.00006 2.04505 A68 2.37437 0.00001 0.00008 0.00002 0.00010 2.37447 A69 1.85435 -0.00002 -0.00003 0.00004 0.00000 1.85436 A70 2.13289 -0.00001 -0.00007 0.00001 -0.00006 2.13284 A71 1.87106 0.00001 0.00004 -0.00003 0.00001 1.87107 A72 2.27915 0.00000 0.00003 0.00002 0.00005 2.27920 A73 1.86930 -0.00001 -0.00003 0.00002 -0.00002 1.86928 A74 2.13320 -0.00000 -0.00001 -0.00003 -0.00004 2.13315 A75 2.28064 0.00001 0.00005 0.00001 0.00006 2.28070 A76 1.95003 0.00001 0.00003 0.00004 0.00007 1.95010 A77 1.89389 -0.00000 0.00000 -0.00002 -0.00002 1.89387 A78 1.88175 -0.00001 -0.00013 0.00013 0.00000 1.88175 A79 1.91947 -0.00000 -0.00004 -0.00005 -0.00009 1.91938 A80 1.89035 -0.00001 0.00006 -0.00009 -0.00004 1.89031 A81 1.92825 0.00001 0.00009 -0.00001 0.00008 1.92833 A82 1.87187 -0.00000 -0.00006 0.00007 0.00000 1.87187 A83 1.93916 0.00000 0.00017 -0.00012 0.00005 1.93921 A84 1.96079 -0.00001 -0.00004 -0.00001 -0.00005 1.96074 A85 1.89177 -0.00000 -0.00003 0.00001 -0.00001 1.89176 A86 1.89620 0.00001 0.00005 0.00000 0.00006 1.89625 A87 1.90223 0.00000 -0.00009 0.00005 -0.00004 1.90219 A88 1.90484 -0.00000 0.00002 -0.00002 -0.00000 1.90483 A89 1.92017 0.00000 -0.00008 0.00005 -0.00003 1.92014 A90 1.94205 -0.00001 0.00012 -0.00012 -0.00001 1.94205 A91 1.90280 -0.00000 -0.00001 -0.00001 -0.00002 1.90278 A92 1.88805 0.00001 -0.00001 0.00004 0.00003 1.88808 A93 1.90528 0.00001 -0.00003 0.00006 0.00003 1.90531 A94 1.89933 -0.00001 -0.00004 0.00003 -0.00001 1.89931 A95 1.95866 0.00002 0.00006 0.00002 0.00007 1.95873 A96 1.92498 -0.00000 -0.00002 -0.00000 -0.00002 1.92495 A97 1.88335 -0.00001 0.00000 -0.00003 -0.00003 1.88332 A98 1.89612 0.00000 0.00004 -0.00003 0.00001 1.89613 A99 1.90003 -0.00001 -0.00004 0.00002 -0.00002 1.90002 A100 1.91458 -0.00001 -0.00004 0.00004 -0.00000 1.91458 A101 2.17356 0.00000 -0.00000 0.00000 0.00000 2.17357 A102 2.19456 0.00001 0.00003 -0.00004 -0.00001 2.19455 A103 2.11388 -0.00000 -0.00005 0.00001 -0.00004 2.11384 A104 1.88350 0.00001 -0.00001 0.00001 0.00001 1.88350 A105 2.28574 -0.00000 0.00007 -0.00003 0.00004 2.28578 A106 1.86327 0.00000 0.00000 -0.00002 -0.00002 1.86325 A107 2.12780 -0.00001 -0.00003 0.00000 -0.00003 2.12777 A108 2.29211 0.00000 0.00003 0.00002 0.00005 2.29216 A109 1.90705 -0.00000 0.00001 -0.00002 -0.00002 1.90703 A110 1.88271 -0.00001 -0.00003 -0.00002 -0.00005 1.88266 A111 1.88229 0.00003 0.00009 0.00005 0.00013 1.88242 A112 1.92107 -0.00000 0.00005 -0.00006 -0.00001 1.92105 A113 1.93597 0.00001 -0.00009 0.00005 -0.00003 1.93593 A114 1.93341 -0.00002 -0.00002 0.00000 -0.00002 1.93339 A115 1.88389 0.00000 -0.00010 0.00009 -0.00001 1.88389 A116 1.94574 0.00002 0.00007 -0.00001 0.00006 1.94580 A117 1.94075 -0.00002 0.00005 -0.00008 -0.00003 1.94071 A118 1.89232 -0.00001 0.00004 -0.00006 -0.00002 1.89229 A119 1.88690 0.00001 -0.00004 0.00005 0.00001 1.88690 A120 1.91246 0.00000 -0.00002 0.00002 -0.00000 1.91246 A121 1.89795 0.00000 0.00006 -0.00001 0.00005 1.89800 A122 1.93224 -0.00000 -0.00002 -0.00002 -0.00004 1.93220 A123 1.94459 0.00000 -0.00005 0.00001 -0.00004 1.94455 A124 1.89821 0.00000 0.00000 0.00000 0.00000 1.89822 A125 1.88701 -0.00000 0.00004 -0.00000 0.00004 1.88705 A126 1.90275 0.00000 -0.00003 0.00002 -0.00001 1.90274 A127 1.89928 0.00000 -0.00008 0.00005 -0.00003 1.89925 A128 1.93770 -0.00001 0.00019 -0.00011 0.00008 1.93778 A129 1.92850 0.00002 0.00009 -0.00000 0.00008 1.92858 A130 1.88596 0.00000 -0.00010 0.00006 -0.00004 1.88592 A131 1.90510 -0.00001 -0.00011 0.00002 -0.00009 1.90501 A132 1.90655 -0.00001 -0.00000 -0.00001 -0.00001 1.90654 A133 2.06871 -0.00000 -0.00007 -0.00002 -0.00009 2.06862 A134 2.16885 -0.00001 0.00012 -0.00004 0.00008 2.16893 A135 2.04365 0.00001 -0.00006 0.00006 0.00001 2.04366 A136 2.07292 0.00000 -0.00002 0.00002 0.00000 2.07292 A137 2.12799 -0.00000 0.00006 -0.00005 0.00001 2.12800 A138 2.08226 -0.00000 -0.00004 0.00003 -0.00001 2.08225 A139 2.09709 0.00000 0.00005 -0.00003 0.00002 2.09711 A140 2.09045 0.00000 -0.00004 0.00003 -0.00001 2.09043 A141 2.09565 -0.00000 -0.00001 0.00000 -0.00001 2.09564 A142 2.09787 -0.00000 -0.00002 0.00001 -0.00001 2.09786 A143 2.08624 0.00001 0.00001 0.00000 0.00001 2.08625 A144 2.09907 -0.00000 0.00001 -0.00001 -0.00000 2.09907 A145 2.09495 0.00001 -0.00002 0.00003 0.00001 2.09496 A146 2.09601 -0.00001 0.00001 -0.00002 -0.00000 2.09600 A147 2.09223 -0.00000 0.00000 -0.00001 -0.00001 2.09222 A148 2.12194 -0.00001 0.00001 -0.00002 -0.00001 2.12193 A149 2.09158 0.00000 -0.00001 0.00002 0.00001 2.09159 A150 2.06965 0.00000 -0.00001 0.00000 -0.00000 2.06964 A151 3.19178 0.00003 -0.00014 -0.00003 -0.00017 3.19161 A152 3.14764 -0.00000 -0.00006 0.00021 0.00015 3.14779 D1 -0.55051 0.00002 0.00043 0.00042 0.00085 -0.54966 D2 -2.33922 -0.00000 0.00020 0.00007 0.00027 -2.33895 D3 2.58503 0.00002 0.00049 0.00021 0.00070 2.58574 D4 -0.02793 -0.00002 -0.00065 -0.00048 -0.00113 -0.02906 D5 2.71581 0.00001 -0.00078 -0.00041 -0.00119 2.71462 D6 -0.26038 0.00000 0.00025 0.00016 0.00041 -0.25996 D7 2.56376 0.00002 0.00032 0.00026 0.00058 2.56434 D8 -2.06999 -0.00002 0.00004 -0.00017 -0.00013 -2.07012 D9 0.75415 0.00000 0.00011 -0.00007 0.00004 0.75419 D10 1.09663 -0.00001 -0.00007 0.00001 -0.00006 1.09657 D11 -2.36242 0.00001 0.00000 0.00011 0.00011 -2.36231 D12 1.77567 0.00005 -0.00036 0.00001 -0.00034 1.77532 D13 -1.19534 0.00002 -0.00056 -0.00018 -0.00073 -1.19607 D14 -0.96720 0.00002 -0.00023 -0.00003 -0.00026 -0.96747 D15 2.34498 -0.00001 -0.00043 -0.00022 -0.00065 2.34432 D16 0.96522 -0.00002 -0.00017 -0.00024 -0.00041 0.96481 D17 -0.95239 -0.00001 -0.00030 -0.00009 -0.00040 -0.95279 D18 0.59477 0.00002 0.00067 0.00039 0.00107 0.59584 D19 -0.55238 0.00001 0.00004 0.00001 0.00005 -0.55233 D20 1.46716 0.00009 -0.00001 0.00016 0.00015 1.46731 D21 -2.68094 0.00002 -0.00006 0.00007 0.00001 -2.68093 D22 2.37732 -0.00001 0.00020 0.00001 0.00021 2.37753 D23 -1.88632 0.00007 0.00015 0.00016 0.00031 -1.88601 D24 0.24876 0.00000 0.00010 0.00007 0.00017 0.24893 D25 -0.45341 -0.00000 0.00013 0.00001 0.00014 -0.45327 D26 2.89746 -0.00001 0.00007 -0.00006 0.00002 2.89748 D27 2.87122 0.00001 -0.00000 0.00001 0.00001 2.87122 D28 -0.06110 0.00001 -0.00006 -0.00006 -0.00011 -0.06121 D29 0.20313 0.00000 -0.00022 -0.00004 -0.00026 0.20287 D30 -2.92042 0.00001 -0.00009 0.00001 -0.00008 -2.92050 D31 -3.12550 -0.00001 -0.00008 -0.00004 -0.00011 -3.12562 D32 0.03413 -0.00001 0.00005 0.00001 0.00006 0.03419 D33 -2.77148 -0.00003 -0.00003 -0.00001 -0.00004 -2.77152 D34 0.06533 -0.00000 0.00004 0.00009 0.00013 0.06546 D35 0.51803 -0.00002 -0.00018 -0.00017 -0.00035 0.51768 D36 -2.92835 0.00000 -0.00010 -0.00008 -0.00018 -2.92853 D37 -0.04571 -0.00000 -0.00001 -0.00008 -0.00009 -0.04580 D38 3.11063 0.00000 -0.00003 -0.00005 -0.00008 3.11055 D39 2.96178 -0.00001 0.00011 0.00007 0.00018 2.96197 D40 -0.16506 -0.00000 0.00009 0.00011 0.00020 -0.16486 D41 0.18234 0.00000 0.00005 0.00027 0.00032 0.18266 D42 -1.97466 0.00000 0.00007 0.00025 0.00032 -1.97434 D43 2.23011 -0.00000 0.00003 0.00024 0.00028 2.23038 D44 -2.79699 0.00001 -0.00011 0.00009 -0.00002 -2.79701 D45 1.32919 0.00001 -0.00008 0.00006 -0.00002 1.32917 D46 -0.74923 0.00000 -0.00012 0.00006 -0.00006 -0.74929 D47 0.72926 -0.00001 -0.00037 -0.00005 -0.00042 0.72884 D48 -1.32050 -0.00008 -0.00038 -0.00002 -0.00039 -1.32089 D49 2.84722 -0.00002 -0.00033 -0.00008 -0.00041 2.84681 D50 -2.41870 0.00001 0.00028 0.00032 0.00060 -2.41810 D51 1.81473 -0.00005 0.00027 0.00035 0.00062 1.81535 D52 -0.30074 0.00001 0.00032 0.00029 0.00061 -0.30014 D53 0.15651 0.00000 0.00044 0.00008 0.00052 0.15703 D54 -3.10813 0.00003 0.00059 0.00022 0.00082 -3.10732 D55 -2.97978 -0.00002 -0.00010 -0.00023 -0.00033 -2.98010 D56 0.03877 0.00000 0.00005 -0.00009 -0.00003 0.03873 D57 -0.00938 -0.00002 -0.00061 -0.00037 -0.00098 -0.01036 D58 3.11967 -0.00002 -0.00060 -0.00018 -0.00078 3.11889 D59 3.12646 0.00000 -0.00002 -0.00003 -0.00006 3.12640 D60 -0.02768 0.00000 -0.00001 0.00015 0.00014 -0.02753 D61 2.94832 0.00002 0.00011 0.00016 0.00027 2.94859 D62 -0.03532 -0.00001 -0.00008 -0.00001 -0.00009 -0.03540 D63 -0.23700 0.00002 0.00030 0.00043 0.00074 -0.23626 D64 3.06255 -0.00001 0.00012 0.00026 0.00038 3.06293 D65 0.01886 0.00001 0.00007 0.00010 0.00017 0.01903 D66 -3.13246 0.00000 0.00004 0.00017 0.00021 -3.13225 D67 -3.08296 0.00001 -0.00011 -0.00014 -0.00025 -3.08321 D68 0.04891 0.00000 -0.00013 -0.00008 -0.00022 0.04869 D69 -0.08174 -0.00001 -0.00004 -0.00006 -0.00009 -0.08183 D70 2.03742 -0.00000 -0.00007 -0.00011 -0.00017 2.03724 D71 -2.15694 0.00000 -0.00004 -0.00005 -0.00009 -2.15703 D72 3.01159 -0.00001 0.00018 0.00024 0.00042 3.01201 D73 -1.15244 -0.00000 0.00015 0.00019 0.00034 -1.15209 D74 0.93639 0.00000 0.00018 0.00025 0.00042 0.93682 D75 0.15140 0.00002 0.00052 -0.00010 0.00042 0.15182 D76 2.17706 0.00003 0.00054 -0.00003 0.00050 2.17757 D77 -1.98186 0.00003 0.00056 -0.00001 0.00056 -1.98130 D78 -3.01263 -0.00002 0.00020 -0.00039 -0.00020 -3.01283 D79 -0.98697 -0.00001 0.00021 -0.00033 -0.00012 -0.98708 D80 1.13730 -0.00001 0.00024 -0.00030 -0.00006 1.13723 D81 3.10760 -0.00006 -0.00013 -0.00014 -0.00028 3.10732 D82 -0.06581 -0.00003 -0.00040 -0.00020 -0.00060 -0.06642 D83 -0.01437 -0.00003 0.00015 0.00011 0.00026 -0.01411 D84 3.09540 0.00000 -0.00012 0.00005 -0.00006 3.09533 D85 0.01737 0.00003 0.00047 0.00007 0.00054 0.01792 D86 -3.11297 0.00005 0.00016 0.00026 0.00043 -3.11255 D87 3.14058 -0.00000 0.00020 -0.00017 0.00003 3.14062 D88 0.01024 0.00002 -0.00011 0.00002 -0.00008 0.01016 D89 0.01292 0.00003 -0.00013 -0.00020 -0.00034 0.01259 D90 -3.09637 -0.00000 0.00014 -0.00014 -0.00001 -3.09638 D91 3.14134 0.00005 0.00047 0.00050 0.00096 -3.14088 D92 0.03205 0.00002 0.00074 0.00055 0.00129 0.03334 D93 -0.00625 -0.00002 0.00006 0.00021 0.00028 -0.00597 D94 3.13194 0.00000 -0.00019 0.00032 0.00013 3.13207 D95 -3.13525 -0.00004 -0.00051 -0.00045 -0.00096 -3.13621 D96 0.00294 -0.00002 -0.00076 -0.00034 -0.00111 0.00183 D97 0.00870 -0.00002 -0.00088 -0.00062 -0.00150 0.00720 D98 2.09691 -0.00003 -0.00084 -0.00071 -0.00155 2.09536 D99 -2.09723 -0.00004 -0.00083 -0.00070 -0.00153 -2.09876 D100 3.13513 0.00001 -0.00020 0.00019 -0.00001 3.13512 D101 -1.05984 -0.00000 -0.00015 0.00009 -0.00006 -1.05990 D102 1.02920 -0.00001 -0.00015 0.00011 -0.00004 1.02916 D103 1.13870 -0.00002 -0.00027 0.00005 -0.00021 1.13849 D104 -1.93332 -0.00002 -0.00008 -0.00012 -0.00020 -1.93352 D105 -0.94684 0.00002 -0.00034 0.00006 -0.00028 -0.94712 D106 2.26432 0.00002 -0.00015 -0.00011 -0.00026 2.26406 D107 -3.02229 -0.00001 -0.00028 -0.00010 -0.00039 -3.02268 D108 0.18887 -0.00001 -0.00009 -0.00028 -0.00037 0.18850 D109 0.00685 0.00001 -0.00002 0.00004 0.00002 0.00687 D110 3.13201 -0.00000 -0.00000 0.00000 0.00000 3.13201 D111 -3.11463 0.00001 0.00012 0.00009 0.00022 -3.11442 D112 0.01052 -0.00000 0.00015 0.00005 0.00020 0.01072 D113 3.09689 0.00000 -0.00030 0.00019 -0.00012 3.09678 D114 -1.09157 0.00000 -0.00024 0.00016 -0.00009 -1.09166 D115 1.03560 -0.00000 -0.00033 0.00016 -0.00016 1.03544 D116 -1.05214 0.00000 -0.00035 0.00022 -0.00013 -1.05227 D117 1.04258 0.00000 -0.00029 0.00019 -0.00010 1.04248 D118 -3.11344 0.00000 -0.00037 0.00020 -0.00017 -3.11362 D119 1.04278 0.00000 -0.00029 0.00017 -0.00012 1.04266 D120 3.13750 0.00000 -0.00023 0.00013 -0.00009 3.13741 D121 -1.01851 -0.00000 -0.00031 0.00014 -0.00017 -1.01868 D122 -3.05267 0.00000 -0.00052 0.00028 -0.00024 -3.05291 D123 -0.98114 0.00000 -0.00050 0.00028 -0.00022 -0.98136 D124 1.13305 0.00000 -0.00045 0.00024 -0.00021 1.13283 D125 1.08595 0.00000 -0.00047 0.00022 -0.00025 1.08570 D126 -3.12570 -0.00000 -0.00044 0.00022 -0.00023 -3.12593 D127 -1.01152 0.00000 -0.00040 0.00018 -0.00022 -1.01174 D128 -0.98892 0.00001 -0.00051 0.00031 -0.00020 -0.98912 D129 1.08261 0.00001 -0.00048 0.00030 -0.00018 1.08243 D130 -3.08639 0.00001 -0.00044 0.00027 -0.00017 -3.08656 D131 -2.99954 0.00000 -0.00039 0.00008 -0.00031 -2.99985 D132 -0.92255 0.00000 -0.00041 0.00007 -0.00035 -0.92289 D133 1.21065 0.00000 -0.00040 0.00010 -0.00030 1.21035 D134 -0.91707 0.00000 -0.00043 0.00012 -0.00031 -0.91738 D135 1.15992 -0.00000 -0.00045 0.00010 -0.00035 1.15957 D136 -2.99007 0.00000 -0.00044 0.00014 -0.00030 -2.99037 D137 1.20393 -0.00000 -0.00039 0.00007 -0.00032 1.20361 D138 -3.00227 -0.00000 -0.00041 0.00005 -0.00036 -3.00262 D139 -0.86907 0.00000 -0.00040 0.00009 -0.00031 -0.86938 D140 0.00524 -0.00001 -0.00003 -0.00015 -0.00019 0.00506 D141 -3.12550 0.00000 -0.00000 -0.00022 -0.00023 -3.12573 D142 3.13286 -0.00001 -0.00002 0.00006 0.00003 3.13290 D143 0.00212 0.00000 0.00001 -0.00001 -0.00001 0.00211 D144 -3.04380 0.00001 0.00006 -0.00019 -0.00013 -3.04393 D145 -0.97922 0.00001 0.00009 -0.00020 -0.00011 -0.97933 D146 1.15701 0.00000 0.00006 -0.00023 -0.00017 1.15684 D147 1.13510 0.00000 0.00006 -0.00015 -0.00009 1.13501 D148 -3.08351 0.00000 0.00009 -0.00016 -0.00007 -3.08358 D149 -0.94728 -0.00000 0.00007 -0.00019 -0.00013 -0.94741 D150 -0.97371 -0.00000 -0.00005 -0.00005 -0.00011 -0.97382 D151 1.09087 -0.00000 -0.00003 -0.00007 -0.00009 1.09078 D152 -3.05609 -0.00001 -0.00005 -0.00010 -0.00015 -3.05624 D153 3.12271 -0.00001 0.00014 -0.00020 -0.00005 3.12266 D154 -1.07342 -0.00001 0.00009 -0.00018 -0.00009 -1.07351 D155 1.04045 -0.00001 0.00007 -0.00015 -0.00008 1.04037 D156 -1.02265 0.00001 0.00015 -0.00019 -0.00004 -1.02268 D157 1.06440 0.00000 0.00010 -0.00018 -0.00008 1.06433 D158 -3.10492 0.00001 0.00009 -0.00015 -0.00006 -3.10498 D159 1.06320 -0.00000 0.00025 -0.00034 -0.00009 1.06312 D160 -3.13293 -0.00000 0.00020 -0.00033 -0.00013 -3.13306 D161 -1.01907 -0.00000 0.00019 -0.00030 -0.00011 -1.01918 D162 3.10304 0.00000 0.00001 0.00031 0.00032 3.10336 D163 -1.09703 0.00000 0.00002 0.00030 0.00032 -1.09671 D164 1.02466 0.00000 0.00000 0.00033 0.00033 1.02499 D165 0.99014 0.00000 0.00002 0.00023 0.00025 0.99040 D166 3.07326 -0.00000 0.00003 0.00022 0.00025 3.07351 D167 -1.08824 0.00000 0.00001 0.00025 0.00026 -1.08797 D168 -1.11321 0.00000 -0.00002 0.00036 0.00034 -1.11287 D169 0.96990 0.00000 -0.00001 0.00035 0.00034 0.97024 D170 3.09159 0.00000 -0.00003 0.00038 0.00035 3.09194 D171 -0.00241 0.00000 0.00003 -0.00014 -0.00012 -0.00252 D172 -3.14015 -0.00002 0.00031 -0.00027 0.00004 -3.14011 D173 -3.13125 0.00002 -0.00032 0.00007 -0.00025 -3.13150 D174 0.01420 0.00000 -0.00003 -0.00005 -0.00009 0.01411 D175 -3.12670 -0.00001 0.00060 -0.00009 0.00051 -3.12619 D176 -1.05026 -0.00002 0.00063 -0.00011 0.00051 -1.04974 D177 1.08958 -0.00002 0.00068 -0.00015 0.00053 1.09011 D178 1.09210 -0.00000 0.00060 -0.00001 0.00059 1.09269 D179 -3.11465 -0.00000 0.00063 -0.00004 0.00059 -3.11406 D180 -0.97481 -0.00000 0.00068 -0.00008 0.00060 -0.97420 D181 -1.05387 0.00002 0.00066 -0.00001 0.00065 -1.05323 D182 1.02257 0.00002 0.00068 -0.00003 0.00065 1.02322 D183 -3.12078 0.00002 0.00074 -0.00008 0.00066 -3.12012 D184 -3.13893 0.00001 0.00021 0.00007 0.00028 -3.13865 D185 -1.05448 0.00001 0.00024 0.00005 0.00029 -1.05420 D186 1.06613 0.00001 0.00015 0.00007 0.00022 1.06635 D187 -1.05961 -0.00000 0.00023 -0.00001 0.00022 -1.05939 D188 1.02483 -0.00000 0.00026 -0.00003 0.00023 1.02507 D189 -3.13774 -0.00000 0.00017 -0.00001 0.00017 -3.13757 D190 1.08786 -0.00000 0.00014 0.00002 0.00016 1.08801 D191 -3.11088 -0.00001 0.00017 0.00000 0.00017 -3.11071 D192 -0.99027 -0.00001 0.00008 0.00002 0.00010 -0.99017 D193 3.09345 0.00001 0.00019 0.00023 0.00041 3.09386 D194 -1.11622 0.00001 0.00013 0.00026 0.00039 -1.11582 D195 1.00198 0.00001 0.00031 0.00018 0.00049 1.00247 D196 1.00575 -0.00001 0.00017 0.00019 0.00037 1.00611 D197 3.07927 -0.00001 0.00012 0.00023 0.00035 3.07961 D198 -1.08572 -0.00001 0.00030 0.00014 0.00044 -1.08528 D199 -1.13308 0.00000 0.00019 0.00023 0.00042 -1.13266 D200 0.94044 0.00000 0.00013 0.00027 0.00040 0.94084 D201 3.05864 0.00000 0.00031 0.00018 0.00050 3.05913 D202 0.04474 0.00000 0.00002 0.00003 0.00005 0.04479 D203 -3.09082 0.00001 0.00010 0.00004 0.00014 -3.09068 D204 3.12176 0.00000 -0.00015 0.00019 0.00004 3.12180 D205 -0.01380 0.00001 -0.00007 0.00020 0.00013 -0.01368 D206 3.08623 -0.00001 -0.00014 0.00000 -0.00014 3.08609 D207 -0.04930 -0.00001 0.00001 -0.00011 -0.00010 -0.04940 D208 0.01329 -0.00001 0.00005 -0.00017 -0.00012 0.01317 D209 -3.12224 -0.00000 0.00020 -0.00028 -0.00008 -3.12231 D210 -3.13955 -0.00000 0.00001 -0.00007 -0.00007 -3.13961 D211 0.00488 -0.00000 0.00001 -0.00007 -0.00006 0.00482 D212 0.00810 0.00000 0.00008 -0.00006 0.00002 0.00812 D213 -3.13066 0.00000 0.00008 -0.00006 0.00003 -3.13063 D214 -3.14061 0.00000 0.00001 0.00002 0.00003 -3.14058 D215 0.00505 -0.00000 0.00008 -0.00010 -0.00002 0.00503 D216 0.00382 0.00000 0.00001 0.00003 0.00003 0.00385 D217 -3.13372 -0.00000 0.00008 -0.00009 -0.00001 -3.13373 D218 3.13349 0.00000 -0.00010 0.00012 0.00002 3.13351 D219 -0.00552 0.00000 -0.00010 0.00013 0.00003 -0.00549 D220 -0.00404 -0.00000 -0.00003 0.00001 -0.00002 -0.00406 D221 3.14014 -0.00000 -0.00003 0.00001 -0.00002 3.14012 D222 -0.00394 0.00000 0.00003 0.00001 0.00004 -0.00390 D223 3.13166 0.00000 -0.00012 0.00012 0.00001 3.13166 D224 3.14023 0.00000 0.00004 0.00001 0.00005 3.14028 D225 -0.00735 0.00000 -0.00011 0.00013 0.00001 -0.00734 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008280 0.001800 NO RMS Displacement 0.001319 0.001200 NO Predicted change in Energy=-2.525919D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS4 Framework group C1[X(C27H39BN6NiS4)] Deg. of freedom 228 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 -0.975897 -0.722075 0.041739 2 16 0 -2.002707 0.366733 -1.622114 3 16 0 -3.979214 0.336211 -1.064083 4 16 0 -3.818930 1.182620 0.785762 5 16 0 -2.406690 -0.071326 1.648257 6 7 0 1.467481 -0.246408 1.191551 7 7 0 0.495011 -1.586800 2.614630 8 7 0 1.474068 -0.695059 -1.285583 9 7 0 0.240248 -2.172661 -2.310655 10 7 0 1.110019 1.670149 -0.478762 11 7 0 -0.130849 3.464473 -0.283343 12 5 0 1.904681 0.332450 -0.191054 13 6 0 0.360158 -1.034892 1.371097 14 6 0 2.240989 -0.248600 2.347322 15 1 0 3.159146 0.324645 2.428082 16 6 0 1.636913 -1.076383 3.236856 17 1 0 1.920632 -1.357624 4.244542 18 6 0 -0.281144 -2.710234 3.234198 19 6 0 -1.154052 -3.404455 2.184079 20 1 0 -1.665824 -4.246796 2.675642 21 1 0 -1.910580 -2.736576 1.751173 22 1 0 -0.520727 -3.803555 1.373841 23 6 0 -1.117775 -2.171681 4.404748 24 1 0 -1.613556 -3.014931 4.911839 25 1 0 -0.468906 -1.663364 5.137688 26 1 0 -1.883550 -1.466297 4.051869 27 6 0 0.727119 -3.754352 3.761887 28 1 0 0.165682 -4.644675 4.084089 29 1 0 1.431829 -4.050035 2.968016 30 1 0 1.296493 -3.388349 4.629121 31 6 0 0.266095 -1.325683 -1.243022 32 6 0 2.183209 -1.109274 -2.405867 33 1 0 3.168918 -0.720807 -2.642942 34 6 0 1.419502 -2.033798 -3.045981 35 1 0 1.610532 -2.607509 -3.946174 36 6 0 -0.804817 -3.173263 -2.695266 37 6 0 -1.915360 -3.267592 -1.642251 38 1 0 -2.584248 -4.089070 -1.945461 39 1 0 -1.501961 -3.504639 -0.650504 40 1 0 -2.504188 -2.342790 -1.572315 41 6 0 -1.400559 -2.760213 -4.051340 42 1 0 -2.157800 -3.500867 -4.353800 43 1 0 -1.878649 -1.771848 -3.967624 44 1 0 -0.625209 -2.722019 -4.833711 45 6 0 -0.121680 -4.550935 -2.803280 46 1 0 -0.883727 -5.307129 -3.047220 47 1 0 0.644084 -4.575108 -3.593381 48 1 0 0.348166 -4.821089 -1.843102 49 6 0 0.315629 2.361740 0.341569 50 1 0 0.051564 2.052470 1.348641 51 6 0 1.161197 2.346141 -1.682814 52 1 0 1.753080 1.969993 -2.513546 53 6 0 0.391056 3.467819 -1.567877 54 1 0 0.166344 4.257942 -2.275909 55 6 0 -1.042667 4.522254 0.259308 56 6 0 -1.416791 4.174740 1.703272 57 1 0 -2.097429 4.954971 2.073975 58 1 0 -1.934097 3.204267 1.763576 59 1 0 -0.526535 4.159694 2.352993 60 6 0 -0.289134 5.861377 0.217360 61 1 0 -0.945816 6.649452 0.616322 62 1 0 0.622668 5.814617 0.833350 63 1 0 -0.012576 6.135039 -0.812931 64 6 0 -2.292442 4.571470 -0.635011 65 1 0 -2.996141 5.310284 -0.221533 66 1 0 -2.033367 4.882814 -1.659527 67 1 0 -2.782036 3.585370 -0.668263 68 6 0 3.505799 0.597181 -0.218405 69 6 0 4.375214 -0.513455 -0.126421 70 1 0 3.942001 -1.521555 -0.082522 71 6 0 5.764369 -0.363209 -0.082792 72 1 0 6.410301 -1.243176 -0.013384 73 6 0 6.328044 0.921315 -0.124897 74 1 0 7.413808 1.046849 -0.092148 75 6 0 5.491225 2.039137 -0.204115 76 1 0 5.921548 3.044414 -0.229750 77 6 0 4.097522 1.873585 -0.247741 78 1 0 3.464916 2.766721 -0.300155 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0864154 0.0813046 0.0669863 Standard basis: def2TZVPP (5D, 7F) There are 2081 symmetry adapted cartesian basis functions of A symmetry. There are 1832 symmetry adapted basis functions of A symmetry. 1832 basis functions, 2803 primitive gaussians, 2081 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6838.9417124342 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 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= 78. 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= 232903 NPrTT= 650294 LenC2= 180345 LenP2D= 345934. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 110 by ecpmxn. NBasis= 1832 RedAO= T EigKep= 6.39D-06 NBF= 1832 NBsUse= 1832 1.00D-06 EigRej= -1.00D+00 NBFU= 1832 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000268 0.000038 0.001851 Ang= 0.21 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= 71736300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3680. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 4171 2187. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1743. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2584 1250. Error on total polarization charges = 0.02421 SCF Done: E(RMN15L) = -4506.15110171 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 232903 NPrTT= 650294 LenC2= 180345 LenP2D= 345934. 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 -0.000013775 0.000029994 0.000001524 2 16 0.000024532 -0.000003596 -0.000001943 3 16 -0.000030095 0.000001837 0.000001139 4 16 0.000032596 0.000006926 0.000025983 5 16 -0.000025877 -0.000031497 -0.000011506 6 7 0.000001228 0.000002629 -0.000009565 7 7 0.000017734 -0.000012229 -0.000012635 8 7 0.000029554 0.000002875 -0.000022500 9 7 -0.000025320 0.000024549 -0.000001119 10 7 0.000020502 -0.000005989 -0.000030438 11 7 -0.000003431 -0.000015261 -0.000018906 12 5 -0.000010283 0.000013646 0.000016043 13 6 0.000007723 -0.000003906 0.000008357 14 6 -0.000005292 -0.000006240 -0.000023643 15 1 -0.000000618 0.000002635 0.000004145 16 6 0.000000103 0.000002700 0.000016914 17 1 0.000002745 -0.000004688 0.000003579 18 6 -0.000005483 0.000004648 0.000010102 19 6 -0.000007181 0.000009941 0.000012303 20 1 0.000001070 -0.000000681 -0.000014548 21 1 0.000001066 -0.000004465 -0.000003598 22 1 0.000006126 -0.000004798 0.000001090 23 6 -0.000001885 -0.000000193 0.000000367 24 1 0.000001948 0.000002053 0.000002401 25 1 0.000001184 -0.000010392 -0.000003102 26 1 -0.000005408 -0.000005558 0.000005244 27 6 -0.000002547 -0.000016971 0.000001359 28 1 0.000000749 0.000000345 -0.000010673 29 1 0.000000454 0.000003904 0.000001466 30 1 -0.000001864 0.000005899 0.000003010 31 6 -0.000000422 -0.000024206 -0.000000356 32 6 -0.000031376 0.000007766 0.000005596 33 1 0.000001286 0.000002011 -0.000009111 34 6 0.000037965 0.000002946 0.000018417 35 1 -0.000008964 0.000007026 0.000000284 36 6 0.000018739 -0.000018200 0.000000999 37 6 0.000004168 -0.000013703 0.000013605 38 1 0.000003249 0.000010483 -0.000008302 39 1 0.000001503 0.000006459 0.000003019 40 1 -0.000003121 0.000002204 -0.000006351 41 6 0.000018865 0.000002721 0.000009568 42 1 0.000000707 -0.000000146 0.000000224 43 1 -0.000010293 -0.000004934 -0.000010860 44 1 -0.000000859 0.000003839 0.000004477 45 6 -0.000011435 -0.000009211 -0.000023670 46 1 0.000003859 0.000010535 -0.000014293 47 1 0.000000090 0.000004845 0.000008208 48 1 0.000000779 0.000003777 0.000004832 49 6 0.000000066 0.000025499 0.000000832 50 1 -0.000001974 -0.000020812 0.000008053 51 6 0.000009400 0.000011309 0.000036215 52 1 -0.000002501 0.000003605 -0.000002612 53 6 -0.000027706 -0.000024037 0.000001017 54 1 0.000000998 0.000001986 0.000001821 55 6 0.000015177 0.000016262 -0.000002415 56 6 -0.000009584 -0.000011969 -0.000009046 57 1 0.000002939 -0.000005905 0.000008739 58 1 -0.000008668 0.000004735 -0.000010032 59 1 0.000007325 0.000006875 0.000002696 60 6 -0.000017383 -0.000005055 0.000007337 61 1 0.000003349 0.000001051 0.000001068 62 1 -0.000000029 0.000000121 0.000002010 63 1 -0.000003569 0.000000974 -0.000003249 64 6 -0.000000476 -0.000000494 -0.000016161 65 1 -0.000000463 -0.000003014 0.000000746 66 1 0.000002274 0.000007427 0.000010437 67 1 0.000014633 -0.000000894 0.000008351 68 6 0.000004083 -0.000007993 0.000017237 69 6 -0.000000705 -0.000003870 0.000004174 70 1 0.000001231 0.000002786 -0.000003843 71 6 -0.000000317 0.000004365 0.000000790 72 1 -0.000001733 0.000002667 -0.000000268 73 6 0.000001826 0.000007769 0.000003845 74 1 -0.000003027 0.000001117 0.000001010 75 6 -0.000005097 0.000005170 -0.000009118 76 1 -0.000004377 0.000000525 0.000000813 77 6 -0.000009418 -0.000001335 0.000000509 78 1 -0.000001268 -0.000001194 -0.000008090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037965 RMS 0.000011137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034895 RMS 0.000006493 Search for a local minimum. Step number 22 out of a maximum of 468 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= 9.58D-07 DEPred=-2.53D-07 R=-3.79D+00 Trust test=-3.79D+00 RLast= 6.06D-03 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 0 1 1 1 1 -1 1 -1 1 0 0 1 -1 0 0 ITU= 1 0 Eigenvalues --- 0.00280 0.00316 0.00339 0.00379 0.00401 Eigenvalues --- 0.00418 0.00446 0.00463 0.00520 0.00579 Eigenvalues --- 0.00644 0.00706 0.00972 0.01062 0.01236 Eigenvalues --- 0.01390 0.01504 0.01521 0.01578 0.01684 Eigenvalues --- 0.01879 0.01975 0.02095 0.02128 0.02195 Eigenvalues --- 0.02226 0.02244 0.02264 0.02275 0.02288 Eigenvalues --- 0.02338 0.02417 0.02479 0.02499 0.02516 Eigenvalues --- 0.02547 0.02593 0.02605 0.02613 0.02798 Eigenvalues --- 0.03001 0.03184 0.03557 0.03881 0.04082 Eigenvalues --- 0.04258 0.04642 0.04741 0.04895 0.05140 Eigenvalues --- 0.05306 0.05377 0.05424 0.05466 0.05522 Eigenvalues --- 0.05527 0.05541 0.05588 0.05625 0.05631 Eigenvalues --- 0.05684 0.05741 0.05773 0.05775 0.05817 Eigenvalues --- 0.05850 0.05861 0.05875 0.05941 0.05965 Eigenvalues --- 0.06052 0.06106 0.06148 0.06583 0.06696 Eigenvalues --- 0.07559 0.08388 0.09295 0.10813 0.12043 Eigenvalues --- 0.13153 0.13313 0.13725 0.14942 0.14984 Eigenvalues --- 0.15290 0.15368 0.15648 0.15772 0.15810 Eigenvalues --- 0.15861 0.15935 0.15965 0.15980 0.15995 Eigenvalues --- 0.15996 0.15998 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 0.16001 0.16002 Eigenvalues --- 0.16007 0.16018 0.16027 0.16030 0.16096 Eigenvalues --- 0.16116 0.16125 0.16195 0.16232 0.16426 Eigenvalues --- 0.16771 0.17134 0.17207 0.17716 0.18463 Eigenvalues --- 0.19994 0.21550 0.22007 0.22009 0.22189 Eigenvalues --- 0.22718 0.22920 0.23071 0.23111 0.23484 Eigenvalues --- 0.23646 0.23914 0.24505 0.24950 0.25464 Eigenvalues --- 0.25588 0.26202 0.26377 0.27143 0.28186 Eigenvalues --- 0.28975 0.29189 0.29265 0.29493 0.29764 Eigenvalues --- 0.29987 0.30048 0.30149 0.30479 0.30609 Eigenvalues --- 0.30814 0.31263 0.31956 0.32897 0.33788 Eigenvalues --- 0.36434 0.38354 0.40393 0.41112 0.42169 Eigenvalues --- 0.42569 0.44128 0.44392 0.45915 0.46586 Eigenvalues --- 0.46966 0.47340 0.48012 0.48336 0.49065 Eigenvalues --- 0.49170 0.50465 0.50579 0.51023 0.51207 Eigenvalues --- 0.51259 0.51287 0.51302 0.51310 0.51331 Eigenvalues --- 0.51337 0.51350 0.51360 0.51372 0.51382 Eigenvalues --- 0.51385 0.51402 0.51404 0.51422 0.51443 Eigenvalues --- 0.51466 0.51475 0.51501 0.51530 0.51550 Eigenvalues --- 0.51640 0.51666 0.51742 0.51985 0.53102 Eigenvalues --- 0.53522 0.56102 0.56682 0.57207 0.57550 Eigenvalues --- 0.57575 0.57630 0.57665 0.57671 0.57683 Eigenvalues --- 0.57703 0.57721 0.57739 0.57799 0.57865 Eigenvalues --- 0.58110 0.58760 0.75984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.06796722D-07. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 1 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 0.97902 0.00000 0.02098 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040507 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22904 0.00001 -0.00001 0.00013 0.00012 4.22916 R2 4.24728 0.00001 0.00001 0.00009 0.00009 4.24737 R3 3.61036 -0.00001 -0.00001 -0.00001 -0.00001 3.61035 R4 3.56428 0.00000 0.00000 0.00001 0.00002 3.56429 R5 3.88149 0.00002 -0.00000 0.00012 0.00012 3.88161 R6 3.85616 -0.00002 -0.00000 -0.00007 -0.00007 3.85610 R7 3.92349 -0.00003 0.00000 -0.00018 -0.00018 3.92331 R8 2.95052 -0.00001 -0.00000 -0.00001 -0.00001 2.95052 R9 2.59114 0.00001 0.00000 -0.00000 -0.00000 2.59114 R10 2.62810 -0.00000 0.00000 -0.00002 -0.00002 2.62808 R11 2.58358 -0.00001 -0.00000 -0.00000 -0.00001 2.58358 R12 2.63996 -0.00000 0.00000 -0.00001 -0.00001 2.63995 R13 2.83357 0.00001 0.00000 0.00002 0.00002 2.83359 R14 2.95136 -0.00000 0.00000 -0.00002 -0.00002 2.95135 R15 2.57634 0.00002 0.00000 0.00003 0.00003 2.57637 R16 2.62495 -0.00002 -0.00000 -0.00006 -0.00006 2.62489 R17 2.57577 -0.00002 0.00000 -0.00005 -0.00005 2.57572 R18 2.63928 0.00001 -0.00000 0.00004 0.00004 2.63932 R19 2.82910 0.00000 0.00000 0.00003 0.00003 2.82913 R20 2.99013 0.00000 0.00000 0.00000 0.00000 2.99013 R21 2.52284 0.00001 0.00000 -0.00002 -0.00001 2.52282 R22 2.61119 -0.00002 0.00000 -0.00007 -0.00007 2.61112 R23 2.53947 0.00001 0.00000 0.00002 0.00002 2.53949 R24 2.62013 -0.00001 -0.00000 -0.00001 -0.00001 2.62013 R25 2.83130 -0.00001 0.00000 -0.00005 -0.00005 2.83125 R26 3.06719 -0.00001 -0.00000 0.00002 0.00001 3.06720 R27 2.05115 0.00000 0.00000 -0.00001 -0.00001 2.05114 R28 2.56433 0.00001 0.00000 0.00000 0.00000 2.56433 R29 2.04844 -0.00000 0.00000 -0.00002 -0.00001 2.04842 R30 2.89484 -0.00001 0.00000 -0.00001 -0.00001 2.89482 R31 2.90316 0.00000 0.00000 0.00000 0.00000 2.90316 R32 2.91853 -0.00001 0.00000 -0.00004 -0.00004 2.91849 R33 2.08135 -0.00001 -0.00000 -0.00003 -0.00003 2.08131 R34 2.07509 0.00000 -0.00000 0.00001 0.00001 2.07510 R35 2.08459 0.00001 -0.00000 0.00001 0.00001 2.08460 R36 2.08214 0.00000 0.00000 -0.00000 -0.00000 2.08214 R37 2.08438 -0.00001 -0.00000 -0.00001 -0.00001 2.08436 R38 2.07741 0.00000 -0.00000 -0.00000 -0.00000 2.07741 R39 2.08016 -0.00001 -0.00000 -0.00002 -0.00002 2.08014 R40 2.08237 0.00000 -0.00000 0.00000 0.00000 2.08237 R41 2.07890 0.00001 0.00000 0.00001 0.00001 2.07891 R42 2.05167 0.00001 0.00000 -0.00001 -0.00001 2.05166 R43 2.56873 0.00001 0.00000 -0.00001 -0.00001 2.56872 R44 2.04927 -0.00001 0.00000 -0.00003 -0.00003 2.04924 R45 2.89754 0.00000 0.00000 0.00002 0.00002 2.89756 R46 2.90579 -0.00000 0.00000 -0.00001 -0.00000 2.90579 R47 2.91307 -0.00003 0.00000 -0.00009 -0.00009 2.91299 R48 2.08228 -0.00001 -0.00000 -0.00003 -0.00003 2.08225 R49 2.07926 0.00001 0.00000 0.00001 0.00001 2.07927 R50 2.07601 0.00001 0.00000 0.00001 0.00001 2.07601 R51 2.08167 0.00000 0.00000 0.00000 0.00000 2.08167 R52 2.08080 0.00002 -0.00000 0.00004 0.00004 2.08084 R53 2.08276 -0.00000 0.00000 -0.00001 -0.00001 2.08274 R54 2.08046 -0.00002 0.00000 -0.00004 -0.00004 2.08042 R55 2.07976 -0.00000 -0.00000 -0.00001 -0.00001 2.07975 R56 2.08357 0.00001 -0.00000 0.00001 0.00001 2.08358 R57 2.05240 -0.00000 0.00000 -0.00001 -0.00001 2.05238 R58 2.05445 -0.00000 0.00000 -0.00002 -0.00002 2.05443 R59 2.58035 0.00002 0.00000 0.00002 0.00002 2.58037 R60 2.04937 -0.00000 0.00000 -0.00002 -0.00002 2.04936 R61 2.89429 -0.00000 0.00000 -0.00001 -0.00001 2.89428 R62 2.90479 -0.00001 -0.00000 -0.00001 -0.00001 2.90478 R63 2.90561 -0.00001 0.00000 -0.00003 -0.00002 2.90559 R64 2.07823 -0.00001 -0.00000 -0.00002 -0.00002 2.07821 R65 2.08133 -0.00001 -0.00000 -0.00001 -0.00001 2.08131 R66 2.08292 0.00001 0.00000 0.00001 0.00001 2.08293 R67 2.07996 -0.00000 -0.00000 -0.00001 -0.00001 2.07995 R68 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 R69 2.08117 -0.00000 -0.00000 0.00000 0.00000 2.08117 R70 2.08042 0.00000 -0.00000 0.00000 -0.00000 2.08042 R71 2.08186 -0.00001 0.00000 -0.00003 -0.00003 2.08184 R72 2.08145 0.00001 -0.00000 0.00002 0.00002 2.08147 R73 2.67104 0.00000 -0.00000 -0.00000 -0.00000 2.67104 R74 2.65922 0.00001 0.00000 -0.00001 -0.00001 2.65921 R75 2.07514 -0.00000 0.00000 -0.00002 -0.00002 2.07513 R76 2.64172 0.00001 0.00000 -0.00002 -0.00001 2.64170 R77 2.06697 0.00000 0.00000 -0.00001 -0.00001 2.06696 R78 2.65202 0.00000 0.00000 -0.00002 -0.00002 2.65201 R79 2.06639 -0.00000 0.00000 -0.00001 -0.00001 2.06638 R80 2.64296 0.00001 0.00000 -0.00001 -0.00001 2.64295 R81 2.06700 -0.00000 0.00000 -0.00001 -0.00001 2.06699 R82 2.65351 0.00000 0.00000 -0.00000 -0.00000 2.65351 R83 2.07063 0.00001 0.00000 0.00000 0.00000 2.07064 A1 1.66943 -0.00000 -0.00000 0.00002 0.00002 1.66945 A2 2.73342 0.00001 0.00002 -0.00002 0.00001 2.73343 A3 1.52217 0.00001 0.00002 -0.00002 -0.00001 1.52217 A4 1.56603 0.00001 -0.00002 0.00018 0.00016 1.56619 A5 1.53186 -0.00001 0.00000 -0.00005 -0.00005 1.53181 A6 1.80523 -0.00000 -0.00001 0.00008 0.00007 1.80530 A7 1.73608 0.00000 0.00000 -0.00007 -0.00007 1.73602 A8 1.75127 0.00001 -0.00000 0.00004 0.00004 1.75131 A9 1.88699 0.00000 0.00000 -0.00009 -0.00008 1.88690 A10 2.15949 0.00000 -0.00001 0.00001 0.00000 2.15950 A11 2.19046 -0.00000 0.00000 -0.00005 -0.00004 2.19041 A12 1.91711 0.00000 -0.00000 0.00001 0.00001 1.91712 A13 1.91585 0.00000 -0.00000 0.00001 0.00001 1.91586 A14 2.24878 0.00000 0.00000 0.00005 0.00005 2.24883 A15 2.10924 -0.00001 -0.00000 -0.00005 -0.00005 2.10920 A16 2.12555 -0.00000 -0.00000 -0.00001 -0.00001 2.12554 A17 2.24035 -0.00000 -0.00000 0.00001 0.00001 2.24036 A18 1.91727 0.00000 0.00000 0.00000 0.00000 1.91727 A19 1.91197 0.00001 0.00000 0.00003 0.00003 1.91200 A20 2.25206 -0.00001 0.00000 0.00000 0.00000 2.25206 A21 2.11835 -0.00000 -0.00000 -0.00002 -0.00002 2.11833 A22 2.24601 0.00001 0.00000 -0.00005 -0.00004 2.24596 A23 2.15727 -0.00001 -0.00000 0.00002 0.00002 2.15729 A24 1.87973 0.00000 -0.00000 0.00003 0.00003 1.87976 A25 1.88361 -0.00000 -0.00000 -0.00000 -0.00000 1.88361 A26 2.23079 0.00001 -0.00000 0.00001 0.00000 2.23080 A27 2.16872 -0.00000 0.00000 0.00000 0.00000 2.16872 A28 1.87493 -0.00001 0.00000 0.00001 0.00001 1.87495 A29 1.91114 0.00002 0.00000 0.00007 0.00008 1.91122 A30 1.93009 -0.00000 0.00000 -0.00001 -0.00001 1.93009 A31 1.86534 0.00000 -0.00000 -0.00009 -0.00010 1.86524 A32 1.94710 0.00000 0.00000 0.00006 0.00006 1.94716 A33 1.93314 -0.00001 -0.00000 -0.00004 -0.00004 1.93309 A34 1.96003 0.00001 -0.00000 -0.00000 -0.00000 1.96003 A35 2.44644 -0.00001 -0.00000 0.00003 0.00003 2.44648 A36 1.84583 0.00000 0.00000 -0.00001 -0.00001 1.84582 A37 2.13114 0.00001 0.00000 0.00000 0.00000 2.13115 A38 1.87354 -0.00000 0.00000 -0.00000 -0.00000 1.87354 A39 2.27832 -0.00000 -0.00000 -0.00000 -0.00001 2.27832 A40 1.87002 -0.00000 0.00000 -0.00000 -0.00000 1.87002 A41 2.13317 -0.00000 -0.00000 -0.00003 -0.00003 2.13314 A42 2.27988 0.00000 0.00000 0.00003 0.00003 2.27990 A43 1.92969 -0.00000 -0.00000 0.00002 0.00001 1.92971 A44 1.91141 0.00001 0.00000 0.00004 0.00004 1.91145 A45 1.88575 -0.00000 -0.00000 -0.00001 -0.00001 1.88574 A46 1.95073 -0.00000 0.00000 -0.00002 -0.00002 1.95071 A47 1.87533 0.00000 0.00000 -0.00000 0.00000 1.87533 A48 1.90942 -0.00000 -0.00000 -0.00002 -0.00002 1.90940 A49 1.88117 0.00000 -0.00000 0.00000 0.00000 1.88117 A50 1.96839 -0.00000 -0.00000 -0.00001 -0.00001 1.96838 A51 1.91805 0.00001 -0.00000 0.00005 0.00005 1.91809 A52 1.89757 -0.00000 -0.00000 -0.00002 -0.00002 1.89755 A53 1.89429 -0.00000 -0.00000 0.00003 0.00003 1.89432 A54 1.90289 -0.00000 0.00000 -0.00005 -0.00005 1.90284 A55 1.90437 -0.00000 -0.00000 -0.00003 -0.00003 1.90433 A56 1.92569 -0.00000 -0.00000 0.00001 0.00001 1.92570 A57 1.93875 0.00001 0.00000 0.00006 0.00006 1.93881 A58 1.88765 0.00000 -0.00000 -0.00000 -0.00000 1.88765 A59 1.90219 -0.00000 0.00000 -0.00003 -0.00003 1.90217 A60 1.90433 -0.00000 -0.00000 -0.00000 -0.00000 1.90432 A61 1.89003 -0.00001 0.00000 -0.00006 -0.00006 1.88998 A62 1.93131 0.00001 0.00000 0.00004 0.00004 1.93135 A63 1.96309 0.00000 -0.00000 0.00006 0.00006 1.96315 A64 1.89655 0.00000 0.00000 0.00001 0.00001 1.89656 A65 1.87792 0.00000 0.00000 -0.00002 -0.00002 1.87790 A66 1.90309 -0.00000 0.00000 -0.00003 -0.00003 1.90305 A67 2.04505 0.00001 -0.00000 0.00003 0.00002 2.04508 A68 2.37447 -0.00001 0.00000 0.00002 0.00003 2.37449 A69 1.85436 -0.00000 -0.00000 -0.00001 -0.00002 1.85434 A70 2.13284 -0.00000 0.00000 -0.00004 -0.00004 2.13280 A71 1.87107 0.00000 -0.00000 0.00003 0.00003 1.87110 A72 2.27920 -0.00000 -0.00000 0.00001 0.00001 2.27921 A73 1.86928 -0.00001 0.00000 -0.00004 -0.00004 1.86924 A74 2.13315 0.00000 0.00000 -0.00001 -0.00001 2.13315 A75 2.28070 0.00001 -0.00000 0.00005 0.00005 2.28075 A76 1.95010 -0.00000 -0.00000 0.00002 0.00001 1.95012 A77 1.89387 0.00001 0.00000 0.00005 0.00005 1.89392 A78 1.88175 -0.00000 0.00000 -0.00004 -0.00004 1.88171 A79 1.91938 0.00000 0.00001 -0.00000 0.00001 1.91939 A80 1.89031 -0.00000 -0.00000 -0.00006 -0.00006 1.89025 A81 1.92833 -0.00000 -0.00000 0.00003 0.00002 1.92835 A82 1.87187 -0.00000 0.00000 -0.00002 -0.00002 1.87186 A83 1.93921 -0.00000 -0.00001 0.00003 0.00002 1.93923 A84 1.96074 -0.00000 0.00000 -0.00001 -0.00000 1.96074 A85 1.89176 0.00000 0.00000 -0.00001 -0.00001 1.89176 A86 1.89625 0.00000 -0.00000 0.00005 0.00005 1.89630 A87 1.90219 0.00000 0.00000 -0.00005 -0.00004 1.90215 A88 1.90483 -0.00000 -0.00000 -0.00003 -0.00003 1.90481 A89 1.92014 0.00000 0.00000 0.00001 0.00002 1.92016 A90 1.94205 -0.00001 -0.00000 0.00001 0.00000 1.94205 A91 1.90278 -0.00000 -0.00000 -0.00004 -0.00004 1.90274 A92 1.88808 0.00000 -0.00000 0.00001 0.00001 1.88809 A93 1.90531 0.00000 0.00000 0.00004 0.00004 1.90535 A94 1.89931 -0.00001 -0.00000 -0.00007 -0.00007 1.89924 A95 1.95873 0.00001 0.00000 0.00014 0.00014 1.95887 A96 1.92495 0.00000 0.00000 -0.00000 0.00000 1.92495 A97 1.88332 -0.00000 -0.00000 -0.00003 -0.00003 1.88328 A98 1.89613 0.00000 -0.00000 0.00000 0.00000 1.89613 A99 1.90002 -0.00001 0.00000 -0.00004 -0.00004 1.89998 A100 1.91458 -0.00000 0.00000 -0.00002 -0.00002 1.91456 A101 2.17357 0.00000 -0.00000 -0.00000 -0.00000 2.17356 A102 2.19455 0.00000 0.00000 0.00000 0.00001 2.19455 A103 2.11384 0.00000 0.00000 -0.00001 -0.00001 2.11382 A104 1.88350 0.00000 -0.00000 -0.00000 -0.00000 1.88350 A105 2.28578 -0.00000 -0.00000 0.00002 0.00001 2.28579 A106 1.86325 0.00000 0.00000 -0.00001 -0.00001 1.86325 A107 2.12777 0.00000 0.00000 -0.00000 -0.00000 2.12777 A108 2.29216 -0.00000 -0.00000 0.00001 0.00001 2.29217 A109 1.90703 0.00001 0.00000 0.00003 0.00003 1.90706 A110 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A111 1.88242 -0.00002 -0.00000 -0.00015 -0.00016 1.88226 A112 1.92105 -0.00002 -0.00000 -0.00005 -0.00005 1.92100 A113 1.93593 0.00001 0.00000 0.00004 0.00004 1.93597 A114 1.93339 0.00001 0.00000 0.00006 0.00006 1.93345 A115 1.88389 0.00000 0.00000 -0.00001 -0.00000 1.88388 A116 1.94580 0.00001 -0.00000 0.00009 0.00009 1.94589 A117 1.94071 -0.00001 -0.00000 -0.00004 -0.00004 1.94067 A118 1.89229 -0.00001 -0.00000 -0.00005 -0.00005 1.89224 A119 1.88690 0.00000 0.00000 0.00003 0.00003 1.88693 A120 1.91246 -0.00000 0.00000 -0.00002 -0.00002 1.91244 A121 1.89800 0.00000 -0.00000 0.00004 0.00004 1.89804 A122 1.93220 -0.00000 0.00000 -0.00003 -0.00003 1.93217 A123 1.94455 0.00001 0.00000 0.00002 0.00002 1.94457 A124 1.89822 -0.00000 0.00000 -0.00001 -0.00001 1.89821 A125 1.88705 -0.00000 -0.00000 -0.00000 -0.00000 1.88705 A126 1.90274 -0.00000 0.00000 -0.00002 -0.00002 1.90272 A127 1.89925 0.00001 0.00000 0.00007 0.00007 1.89932 A128 1.93778 -0.00001 -0.00000 -0.00002 -0.00002 1.93776 A129 1.92858 -0.00001 -0.00000 -0.00006 -0.00006 1.92851 A130 1.88592 0.00001 0.00000 0.00004 0.00004 1.88596 A131 1.90501 0.00001 0.00000 0.00004 0.00004 1.90505 A132 1.90654 0.00000 -0.00000 -0.00006 -0.00006 1.90647 A133 2.06862 0.00002 0.00001 0.00004 0.00004 2.06867 A134 2.16893 -0.00002 -0.00001 -0.00004 -0.00004 2.16889 A135 2.04366 0.00000 0.00000 -0.00001 -0.00001 2.04364 A136 2.07292 0.00000 0.00000 0.00001 0.00001 2.07293 A137 2.12800 -0.00000 -0.00000 0.00001 0.00001 2.12801 A138 2.08225 -0.00000 0.00000 -0.00002 -0.00002 2.08223 A139 2.09711 -0.00000 -0.00000 0.00002 0.00002 2.09713 A140 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A141 2.09564 -0.00000 0.00000 -0.00002 -0.00002 2.09562 A142 2.09786 -0.00000 0.00000 -0.00002 -0.00002 2.09784 A143 2.08625 0.00000 -0.00000 0.00000 0.00000 2.08625 A144 2.09907 0.00000 0.00000 0.00001 0.00001 2.09908 A145 2.09496 0.00000 0.00000 0.00001 0.00001 2.09497 A146 2.09600 -0.00000 -0.00000 -0.00000 -0.00000 2.09600 A147 2.09222 -0.00000 0.00000 -0.00001 -0.00001 2.09221 A148 2.12193 -0.00000 0.00000 0.00001 0.00001 2.12194 A149 2.09159 0.00000 -0.00000 0.00002 0.00002 2.09162 A150 2.06964 -0.00000 -0.00000 -0.00003 -0.00003 2.06962 A151 3.19161 0.00001 0.00001 -0.00000 0.00001 3.19162 A152 3.14779 0.00001 -0.00002 0.00034 0.00032 3.14811 D1 -0.54966 0.00001 -0.00002 0.00045 0.00042 -0.54924 D2 -2.33895 -0.00001 0.00004 -0.00008 -0.00004 -2.33899 D3 2.58574 -0.00000 -0.00000 0.00011 0.00011 2.58584 D4 -0.02906 -0.00000 0.00003 -0.00056 -0.00054 -0.02959 D5 2.71462 0.00000 0.00004 -0.00053 -0.00049 2.71413 D6 -0.25996 0.00000 -0.00003 0.00025 0.00021 -0.25975 D7 2.56434 0.00001 -0.00003 0.00035 0.00032 2.56466 D8 -2.07012 -0.00002 0.00002 -0.00024 -0.00022 -2.07034 D9 0.75419 -0.00001 0.00003 -0.00014 -0.00011 0.75408 D10 1.09657 -0.00000 0.00001 0.00007 0.00008 1.09665 D11 -2.36231 0.00000 0.00001 0.00018 0.00019 -2.36212 D12 1.77532 0.00001 0.00003 -0.00005 -0.00001 1.77531 D13 -1.19607 0.00000 0.00003 -0.00036 -0.00033 -1.19640 D14 -0.96747 0.00001 0.00002 -0.00005 -0.00003 -0.96750 D15 2.34432 -0.00000 0.00001 -0.00036 -0.00035 2.34398 D16 0.96481 -0.00001 0.00002 -0.00023 -0.00022 0.96459 D17 -0.95279 -0.00000 0.00000 -0.00021 -0.00020 -0.95299 D18 0.59584 0.00001 -0.00002 0.00053 0.00051 0.59635 D19 -0.55233 0.00000 0.00000 0.00013 0.00013 -0.55220 D20 1.46731 0.00001 -0.00000 0.00007 0.00006 1.46738 D21 -2.68093 0.00000 -0.00000 0.00005 0.00005 -2.68087 D22 2.37753 -0.00000 -0.00002 -0.00005 -0.00007 2.37746 D23 -1.88601 0.00000 -0.00002 -0.00011 -0.00014 -1.88615 D24 0.24893 -0.00000 -0.00002 -0.00013 -0.00015 0.24879 D25 -0.45327 -0.00001 -0.00001 -0.00014 -0.00015 -0.45342 D26 2.89748 -0.00001 -0.00001 -0.00022 -0.00023 2.89725 D27 2.87122 -0.00000 0.00000 0.00002 0.00003 2.87125 D28 -0.06121 -0.00000 0.00000 -0.00006 -0.00006 -0.06127 D29 0.20287 0.00000 0.00002 -0.00001 0.00002 0.20289 D30 -2.92050 0.00001 0.00002 0.00030 0.00031 -2.92019 D31 -3.12562 -0.00000 0.00000 -0.00016 -0.00016 -3.12578 D32 0.03419 0.00000 -0.00000 0.00014 0.00014 0.03433 D33 -2.77152 -0.00001 -0.00001 -0.00015 -0.00015 -2.77167 D34 0.06546 -0.00000 -0.00000 -0.00004 -0.00005 0.06541 D35 0.51768 -0.00001 0.00000 -0.00021 -0.00021 0.51747 D36 -2.92853 -0.00000 0.00000 -0.00010 -0.00010 -2.92863 D37 -0.04580 0.00000 0.00000 0.00013 0.00013 -0.04567 D38 3.11055 0.00000 0.00000 0.00015 0.00015 3.11071 D39 2.96197 0.00000 -0.00000 0.00019 0.00019 2.96216 D40 -0.16486 0.00000 -0.00000 0.00022 0.00021 -0.16465 D41 0.18266 -0.00000 -0.00001 0.00023 0.00023 0.18289 D42 -1.97434 0.00000 -0.00001 0.00022 0.00022 -1.97412 D43 2.23038 0.00000 -0.00000 0.00023 0.00023 2.23061 D44 -2.79701 -0.00000 0.00000 0.00016 0.00016 -2.79685 D45 1.32917 0.00000 0.00000 0.00015 0.00015 1.32932 D46 -0.74929 0.00000 0.00000 0.00016 0.00016 -0.74913 D47 0.72884 -0.00000 0.00002 -0.00011 -0.00008 0.72875 D48 -1.32089 -0.00002 0.00002 -0.00015 -0.00013 -1.32102 D49 2.84681 -0.00000 0.00003 -0.00007 -0.00005 2.84676 D50 -2.41810 0.00000 -0.00001 0.00031 0.00030 -2.41781 D51 1.81535 -0.00001 -0.00002 0.00027 0.00025 1.81560 D52 -0.30014 0.00000 -0.00001 0.00034 0.00033 -0.29980 D53 0.15703 -0.00000 -0.00003 0.00008 0.00005 0.15708 D54 -3.10732 0.00000 -0.00003 0.00031 0.00028 -3.10704 D55 -2.98010 -0.00001 0.00000 -0.00027 -0.00027 -2.98037 D56 0.03873 -0.00000 0.00000 -0.00004 -0.00004 0.03870 D57 -0.01036 -0.00001 0.00003 -0.00052 -0.00048 -0.01084 D58 3.11889 -0.00001 0.00003 -0.00046 -0.00043 3.11847 D59 3.12640 -0.00000 -0.00000 -0.00014 -0.00014 3.12626 D60 -0.02753 -0.00000 -0.00001 -0.00008 -0.00008 -0.02762 D61 2.94859 0.00002 0.00000 0.00043 0.00044 2.94903 D62 -0.03540 0.00001 -0.00000 0.00015 0.00014 -0.03526 D63 -0.23626 0.00001 -0.00000 0.00053 0.00053 -0.23573 D64 3.06293 0.00000 -0.00001 0.00024 0.00023 3.06317 D65 0.01903 -0.00001 -0.00000 -0.00020 -0.00020 0.01883 D66 -3.13225 -0.00000 0.00000 0.00001 0.00001 -3.13224 D67 -3.08321 -0.00001 0.00000 -0.00028 -0.00028 -3.08349 D68 0.04869 -0.00000 0.00000 -0.00007 -0.00007 0.04862 D69 -0.08183 -0.00000 -0.00003 -0.00022 -0.00025 -0.08208 D70 2.03724 0.00000 -0.00003 -0.00017 -0.00020 2.03705 D71 -2.15703 0.00000 -0.00003 -0.00013 -0.00016 -2.15719 D72 3.01201 -0.00000 -0.00004 -0.00011 -0.00015 3.01186 D73 -1.15209 0.00000 -0.00003 -0.00007 -0.00010 -1.15219 D74 0.93682 0.00000 -0.00003 -0.00003 -0.00006 0.93676 D75 0.15182 0.00000 0.00002 0.00035 0.00037 0.15219 D76 2.17757 0.00000 0.00002 0.00036 0.00037 2.17794 D77 -1.98130 0.00000 0.00002 0.00034 0.00036 -1.98094 D78 -3.01283 0.00000 0.00001 0.00051 0.00052 -3.01231 D79 -0.98708 0.00000 0.00001 0.00052 0.00052 -0.98656 D80 1.13723 0.00000 0.00001 0.00050 0.00051 1.13774 D81 3.10732 -0.00001 -0.00001 0.00018 0.00017 3.10749 D82 -0.06642 -0.00001 -0.00001 -0.00035 -0.00036 -0.06677 D83 -0.01411 -0.00001 -0.00000 0.00004 0.00004 -0.01407 D84 3.09533 -0.00001 0.00000 -0.00049 -0.00049 3.09484 D85 0.01792 -0.00000 -0.00000 -0.00006 -0.00006 0.01786 D86 -3.11255 0.00000 0.00000 -0.00021 -0.00020 -3.11275 D87 3.14062 -0.00000 -0.00001 0.00007 0.00007 3.14068 D88 0.01016 0.00000 -0.00001 -0.00008 -0.00008 0.01008 D89 0.01259 0.00001 0.00001 0.00001 0.00002 0.01261 D90 -3.09638 0.00001 0.00000 0.00055 0.00055 -3.09583 D91 -3.14088 0.00000 -0.00003 0.00015 0.00012 -3.14076 D92 0.03334 0.00001 -0.00003 0.00069 0.00066 0.03400 D93 -0.00597 -0.00001 -0.00001 -0.00006 -0.00007 -0.00604 D94 3.13207 -0.00000 0.00000 -0.00007 -0.00007 3.13201 D95 -3.13621 -0.00000 0.00002 -0.00019 -0.00017 -3.13638 D96 0.00183 0.00000 0.00004 -0.00020 -0.00017 0.00166 D97 0.00720 0.00000 0.00004 -0.00067 -0.00062 0.00658 D98 2.09536 -0.00001 0.00005 -0.00067 -0.00062 2.09474 D99 -2.09876 -0.00000 0.00005 -0.00064 -0.00059 -2.09935 D100 3.13512 -0.00000 0.00000 -0.00050 -0.00050 3.13462 D101 -1.05990 -0.00001 0.00000 -0.00050 -0.00050 -1.06040 D102 1.02916 -0.00001 0.00000 -0.00047 -0.00047 1.02869 D103 1.13849 -0.00001 0.00002 -0.00011 -0.00009 1.13840 D104 -1.93352 -0.00000 0.00002 0.00007 0.00008 -1.93343 D105 -0.94712 0.00000 0.00002 -0.00016 -0.00014 -0.94726 D106 2.26406 0.00000 0.00002 0.00002 0.00003 2.26409 D107 -3.02268 0.00000 0.00002 -0.00005 -0.00003 -3.02271 D108 0.18850 0.00001 0.00002 0.00012 0.00015 0.18865 D109 0.00687 -0.00001 -0.00000 -0.00016 -0.00016 0.00671 D110 3.13201 -0.00000 0.00000 -0.00019 -0.00019 3.13182 D111 -3.11442 0.00000 -0.00001 0.00018 0.00017 -3.11424 D112 0.01072 0.00000 -0.00001 0.00015 0.00015 0.01087 D113 3.09678 0.00000 0.00002 0.00027 0.00029 3.09706 D114 -1.09166 -0.00000 0.00002 0.00024 0.00026 -1.09140 D115 1.03544 -0.00000 0.00002 0.00021 0.00023 1.03566 D116 -1.05227 0.00000 0.00002 0.00031 0.00033 -1.05194 D117 1.04248 0.00000 0.00002 0.00028 0.00030 1.04278 D118 -3.11362 0.00000 0.00002 0.00025 0.00027 -3.11335 D119 1.04266 0.00000 0.00002 0.00027 0.00029 1.04295 D120 3.13741 0.00000 0.00002 0.00025 0.00026 3.13767 D121 -1.01868 0.00000 0.00002 0.00021 0.00023 -1.01845 D122 -3.05291 0.00000 0.00003 0.00073 0.00075 -3.05216 D123 -0.98136 0.00000 0.00002 0.00070 0.00073 -0.98063 D124 1.13283 0.00000 0.00002 0.00075 0.00077 1.13360 D125 1.08570 0.00000 0.00003 0.00070 0.00072 1.08643 D126 -3.12593 0.00000 0.00002 0.00067 0.00070 -3.12523 D127 -1.01174 0.00000 0.00003 0.00072 0.00074 -1.01100 D128 -0.98912 0.00000 0.00002 0.00072 0.00075 -0.98837 D129 1.08243 0.00000 0.00002 0.00070 0.00072 1.08315 D130 -3.08656 0.00000 0.00002 0.00074 0.00077 -3.08579 D131 -2.99985 0.00000 0.00002 0.00006 0.00008 -2.99976 D132 -0.92289 0.00000 0.00002 0.00006 0.00008 -0.92281 D133 1.21035 0.00000 0.00002 0.00009 0.00011 1.21046 D134 -0.91738 0.00000 0.00002 0.00007 0.00009 -0.91729 D135 1.15957 0.00000 0.00002 0.00007 0.00009 1.15966 D136 -2.99037 0.00000 0.00002 0.00010 0.00012 -2.99025 D137 1.20361 -0.00000 0.00002 0.00004 0.00006 1.20366 D138 -3.00262 -0.00000 0.00002 0.00003 0.00005 -3.00257 D139 -0.86938 -0.00000 0.00002 0.00006 0.00008 -0.86930 D140 0.00506 0.00001 0.00000 0.00016 0.00017 0.00522 D141 -3.12573 0.00000 0.00000 -0.00007 -0.00006 -3.12579 D142 3.13290 0.00000 -0.00000 0.00023 0.00023 3.13313 D143 0.00211 -0.00000 -0.00000 0.00000 -0.00000 0.00211 D144 -3.04393 0.00000 0.00000 -0.00010 -0.00010 -3.04403 D145 -0.97933 0.00000 0.00000 -0.00011 -0.00011 -0.97944 D146 1.15684 0.00000 0.00000 -0.00015 -0.00015 1.15669 D147 1.13501 -0.00000 -0.00000 -0.00018 -0.00019 1.13483 D148 -3.08358 -0.00000 -0.00000 -0.00019 -0.00019 -3.08377 D149 -0.94741 -0.00000 -0.00000 -0.00023 -0.00024 -0.94764 D150 -0.97382 -0.00000 -0.00000 -0.00018 -0.00018 -0.97400 D151 1.09078 -0.00000 -0.00000 -0.00019 -0.00019 1.09059 D152 -3.05624 -0.00000 -0.00000 -0.00023 -0.00023 -3.05647 D153 3.12266 -0.00000 -0.00002 -0.00002 -0.00004 3.12263 D154 -1.07351 -0.00000 -0.00002 -0.00008 -0.00009 -1.07361 D155 1.04037 0.00000 -0.00002 -0.00002 -0.00003 1.04034 D156 -1.02268 0.00000 -0.00002 0.00004 0.00002 -1.02266 D157 1.06433 -0.00000 -0.00002 -0.00002 -0.00004 1.06429 D158 -3.10498 0.00000 -0.00001 0.00004 0.00003 -3.10495 D159 1.06312 -0.00000 -0.00002 -0.00002 -0.00003 1.06308 D160 -3.13306 -0.00000 -0.00002 -0.00007 -0.00009 -3.13315 D161 -1.01918 0.00000 -0.00002 -0.00001 -0.00003 -1.01921 D162 3.10336 -0.00000 -0.00003 0.00045 0.00043 3.10379 D163 -1.09671 -0.00000 -0.00003 0.00045 0.00042 -1.09629 D164 1.02499 -0.00000 -0.00003 0.00049 0.00047 1.02546 D165 0.99040 0.00000 -0.00002 0.00049 0.00047 0.99086 D166 3.07351 0.00000 -0.00002 0.00048 0.00046 3.07397 D167 -1.08797 0.00001 -0.00002 0.00053 0.00050 -1.08747 D168 -1.11287 0.00000 -0.00003 0.00051 0.00048 -1.11239 D169 0.97024 0.00000 -0.00003 0.00050 0.00048 0.97072 D170 3.09194 0.00000 -0.00003 0.00055 0.00052 3.09246 D171 -0.00252 0.00000 0.00001 0.00008 0.00009 -0.00243 D172 -3.14011 -0.00000 -0.00000 0.00009 0.00009 -3.14002 D173 -3.13150 0.00000 0.00001 -0.00009 -0.00008 -3.13157 D174 0.01411 -0.00000 -0.00000 -0.00008 -0.00008 0.01403 D175 -3.12619 0.00001 -0.00002 0.00029 0.00027 -3.12592 D176 -1.04974 0.00001 -0.00002 0.00027 0.00025 -1.04949 D177 1.09011 0.00001 -0.00002 0.00028 0.00026 1.09037 D178 1.09269 -0.00000 -0.00002 0.00021 0.00019 1.09287 D179 -3.11406 -0.00000 -0.00002 0.00019 0.00017 -3.11389 D180 -0.97420 -0.00000 -0.00002 0.00020 0.00017 -0.97403 D181 -1.05323 -0.00001 -0.00002 0.00014 0.00012 -1.05311 D182 1.02322 -0.00001 -0.00002 0.00012 0.00010 1.02332 D183 -3.12012 -0.00001 -0.00003 0.00013 0.00011 -3.12001 D184 -3.13865 -0.00001 -0.00001 0.00025 0.00024 -3.13841 D185 -1.05420 -0.00001 -0.00001 0.00024 0.00024 -1.05396 D186 1.06635 -0.00001 -0.00001 0.00021 0.00020 1.06655 D187 -1.05939 0.00000 -0.00001 0.00030 0.00029 -1.05910 D188 1.02507 0.00000 -0.00001 0.00030 0.00029 1.02536 D189 -3.13757 0.00000 -0.00001 0.00026 0.00025 -3.13732 D190 1.08801 0.00001 -0.00001 0.00035 0.00035 1.08836 D191 -3.11071 0.00001 -0.00001 0.00035 0.00034 -3.11037 D192 -0.99017 0.00001 -0.00000 0.00031 0.00031 -0.98986 D193 3.09386 -0.00000 -0.00001 -0.00024 -0.00025 3.09361 D194 -1.11582 0.00000 -0.00001 -0.00017 -0.00017 -1.11599 D195 1.00247 -0.00001 -0.00001 -0.00030 -0.00031 1.00216 D196 1.00611 -0.00001 -0.00001 -0.00020 -0.00021 1.00590 D197 3.07961 -0.00000 -0.00000 -0.00013 -0.00013 3.07948 D198 -1.08528 -0.00001 -0.00001 -0.00026 -0.00027 -1.08555 D199 -1.13266 0.00000 -0.00001 -0.00020 -0.00021 -1.13287 D200 0.94084 0.00001 -0.00001 -0.00013 -0.00013 0.94071 D201 3.05913 -0.00000 -0.00001 -0.00026 -0.00027 3.05886 D202 0.04479 0.00000 0.00000 0.00016 0.00016 0.04496 D203 -3.09068 0.00000 -0.00000 0.00021 0.00021 -3.09048 D204 3.12180 0.00000 0.00000 0.00000 0.00000 3.12180 D205 -0.01368 0.00000 0.00000 0.00005 0.00005 -0.01363 D206 3.08609 -0.00000 0.00000 -0.00022 -0.00022 3.08587 D207 -0.04940 -0.00000 -0.00000 -0.00021 -0.00021 -0.04961 D208 0.01317 -0.00000 -0.00000 -0.00005 -0.00005 0.01312 D209 -3.12231 -0.00000 -0.00000 -0.00004 -0.00004 -3.12236 D210 -3.13961 -0.00000 0.00000 -0.00002 -0.00002 -3.13964 D211 0.00482 -0.00000 0.00000 -0.00001 -0.00001 0.00481 D212 0.00812 0.00000 -0.00000 0.00002 0.00002 0.00815 D213 -3.13063 0.00000 -0.00000 0.00003 0.00003 -3.13060 D214 -3.14058 0.00000 -0.00000 0.00001 0.00001 -3.14057 D215 0.00503 -0.00000 -0.00000 -0.00002 -0.00002 0.00501 D216 0.00385 0.00000 -0.00000 0.00002 0.00002 0.00387 D217 -3.13373 -0.00000 -0.00000 -0.00001 -0.00001 -3.13374 D218 3.13351 0.00000 0.00000 0.00000 0.00000 3.13352 D219 -0.00549 0.00000 0.00000 0.00001 0.00001 -0.00547 D220 -0.00406 -0.00000 0.00000 -0.00002 -0.00002 -0.00408 D221 3.14012 -0.00000 0.00000 -0.00001 -0.00001 3.14011 D222 -0.00390 0.00000 -0.00000 0.00002 0.00002 -0.00388 D223 3.13166 0.00000 0.00000 0.00001 0.00001 3.13168 D224 3.14028 0.00000 -0.00000 0.00003 0.00003 3.14032 D225 -0.00734 0.00000 0.00000 0.00002 0.00002 -0.00732 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002156 0.001800 NO RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-1.033687D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS4 Framework group C1[X(C27H39BN6NiS4)] Deg. of freedom 228 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 -0.976710 -0.721021 0.041813 2 16 0 -2.002700 0.369126 -1.621758 3 16 0 -3.979218 0.340771 -1.063430 4 16 0 -3.817532 1.186407 0.786606 5 16 0 -2.407008 -0.069661 1.648592 6 7 0 1.467338 -0.248020 1.191281 7 7 0 0.493890 -1.587887 2.614171 8 7 0 1.473097 -0.696266 -1.285932 9 7 0 0.237716 -2.172662 -2.310817 10 7 0 1.111671 1.669143 -0.478823 11 7 0 -0.127299 3.464730 -0.283109 12 5 0 1.904958 0.330588 -0.191291 13 6 0 0.359280 -1.035467 1.370841 14 6 0 2.241078 -0.251267 2.346881 15 1 0 3.159881 0.320940 2.427551 16 6 0 1.636469 -1.078832 3.236259 17 1 0 1.920207 -1.360792 4.243731 18 6 0 -0.283263 -2.710673 3.233693 19 6 0 -1.156992 -3.403910 2.183619 20 1 0 -1.669720 -4.245634 2.675206 21 1 0 -1.912778 -2.735167 1.750736 22 1 0 -0.524194 -3.803731 1.373317 23 6 0 -1.119218 -2.171540 4.404461 24 1 0 -1.615086 -3.014513 4.911923 25 1 0 -0.469867 -1.663317 5.137031 26 1 0 -1.884909 -1.465960 4.051795 27 6 0 0.724070 -3.755811 3.761072 28 1 0 0.161793 -4.645641 4.083129 29 1 0 1.428453 -4.052018 2.967103 30 1 0 1.293878 -3.390573 4.628350 31 6 0 0.264475 -1.325675 -1.243249 32 6 0 2.181745 -1.111285 -2.406192 33 1 0 3.167774 -0.723715 -2.643387 34 6 0 1.417151 -2.035175 -3.046148 35 1 0 1.607526 -2.609146 -3.946294 36 6 0 -0.808510 -3.172058 -2.695468 37 6 0 -1.919091 -3.265288 -1.642381 38 1 0 -2.588953 -4.085904 -1.945718 39 1 0 -1.505916 -3.503031 -0.650701 40 1 0 -2.506785 -2.339781 -1.572181 41 6 0 -1.403896 -2.758288 -4.051477 42 1 0 -2.161947 -3.498125 -4.353906 43 1 0 -1.880984 -1.769420 -3.967673 44 1 0 -0.628564 -2.720885 -4.833894 45 6 0 -0.126917 -4.550435 -2.803560 46 1 0 -0.889774 -5.305634 -3.047955 47 1 0 0.639131 -4.575433 -3.593355 48 1 0 0.342239 -4.821372 -1.843259 49 6 0 0.318388 2.361658 0.341788 50 1 0 0.054151 2.052588 1.348868 51 6 0 1.162979 2.344861 -1.682980 52 1 0 1.754036 1.967925 -2.513932 53 6 0 0.393957 3.467302 -1.567904 54 1 0 0.169636 4.257479 -2.275987 55 6 0 -1.037657 4.523580 0.259832 56 6 0 -1.412028 4.176366 1.703801 57 1 0 -2.091820 4.957276 2.074600 58 1 0 -1.930357 3.206452 1.764176 59 1 0 -0.521704 4.160352 2.353418 60 6 0 -0.282513 5.861794 0.218017 61 1 0 -0.938060 6.650576 0.617435 62 1 0 0.629438 5.813711 0.833686 63 1 0 -0.005939 6.135428 -0.812278 64 6 0 -2.287426 4.574329 -0.634387 65 1 0 -2.990385 5.313745 -0.220726 66 1 0 -2.028064 4.885598 -1.658837 67 1 0 -2.777965 3.588695 -0.667876 68 6 0 3.506346 0.593715 -0.218779 69 6 0 4.374703 -0.517759 -0.126939 70 1 0 3.940544 -1.525448 -0.083207 71 6 0 5.763991 -0.368850 -0.083190 72 1 0 6.409089 -1.249431 -0.013879 73 6 0 6.328890 0.915135 -0.125040 74 1 0 7.414767 1.039609 -0.092203 75 6 0 5.493151 2.033765 -0.204149 76 1 0 5.924424 3.038634 -0.229588 77 6 0 4.099295 1.869550 -0.247903 78 1 0 3.467571 2.763316 -0.300238 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0864133 0.0813064 0.0669832 Standard basis: def2TZVPP (5D, 7F) There are 2081 symmetry adapted cartesian basis functions of A symmetry. There are 1832 symmetry adapted basis functions of A symmetry. 1832 basis functions, 2803 primitive gaussians, 2081 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6838.8874023139 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 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= 78. 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= 232903 NPrTT= 650294 LenC2= 180344 LenP2D= 345934. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 110 by ecpmxn. NBasis= 1832 RedAO= T EigKep= 6.39D-06 NBF= 1832 NBsUse= 1832 1.00D-06 EigRej= -1.00D+00 NBFU= 1832 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000067 -0.000067 0.000515 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= 71736300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 859. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2241 658. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 859. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 4199 2438. Error on total polarization charges = 0.02421 SCF Done: E(RMN15L) = -4506.15110120 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 232903 NPrTT= 650294 LenC2= 180344 LenP2D= 345934. 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 -0.000014151 0.000020964 0.000000904 2 16 0.000017871 0.000005057 0.000000087 3 16 -0.000015217 0.000003250 0.000000802 4 16 0.000017831 -0.000000327 0.000011703 5 16 -0.000009084 -0.000015826 -0.000010300 6 7 0.000001049 0.000000733 -0.000022662 7 7 0.000016844 -0.000015059 -0.000006097 8 7 0.000011399 0.000004576 -0.000006505 9 7 -0.000010829 0.000010285 0.000011719 10 7 0.000004054 0.000003500 0.000001235 11 7 0.000005214 -0.000003140 -0.000016251 12 5 -0.000001318 0.000005075 -0.000001324 13 6 0.000000750 -0.000010787 0.000012041 14 6 0.000008804 -0.000001078 -0.000000797 15 1 -0.000003147 0.000006491 -0.000000097 16 6 -0.000008106 0.000001465 0.000004560 17 1 -0.000002685 0.000000204 0.000000886 18 6 -0.000000602 0.000003020 -0.000004499 19 6 -0.000004049 0.000003304 -0.000003773 20 1 0.000000259 -0.000003103 -0.000003594 21 1 -0.000001146 -0.000001087 0.000000791 22 1 0.000005450 -0.000000694 0.000002292 23 6 -0.000003054 -0.000000796 0.000001584 24 1 0.000000237 -0.000000061 0.000003373 25 1 0.000002128 -0.000007430 -0.000001536 26 1 -0.000002417 -0.000004430 -0.000000125 27 6 0.000002726 -0.000006244 0.000009243 28 1 0.000001863 -0.000001029 -0.000001177 29 1 -0.000001399 0.000001688 -0.000000048 30 1 -0.000005003 0.000002081 0.000001036 31 6 -0.000004630 -0.000008196 -0.000016222 32 6 -0.000012115 0.000018375 0.000008625 33 1 0.000006995 0.000005941 -0.000004275 34 6 0.000010206 -0.000010600 -0.000000709 35 1 -0.000000765 0.000002508 -0.000002738 36 6 0.000010325 0.000000446 -0.000000560 37 6 0.000001716 -0.000002537 0.000002950 38 1 0.000001223 0.000002226 -0.000003329 39 1 0.000006907 0.000004587 -0.000000177 40 1 -0.000002263 -0.000004639 -0.000004239 41 6 0.000004092 0.000004009 0.000000259 42 1 0.000002143 -0.000000076 0.000000228 43 1 0.000001229 -0.000001411 -0.000002736 44 1 0.000002560 0.000003823 0.000000799 45 6 0.000002190 -0.000006015 -0.000004180 46 1 0.000003354 0.000001982 0.000001304 47 1 -0.000002388 0.000000769 0.000001071 48 1 0.000000625 0.000001863 0.000002475 49 6 -0.000004887 -0.000007727 -0.000000925 50 1 -0.000004672 -0.000001751 0.000004380 51 6 0.000008989 0.000000370 0.000019777 52 1 0.000003456 0.000003831 -0.000006152 53 6 -0.000022631 -0.000001758 0.000002281 54 1 0.000003681 0.000004776 -0.000007016 55 6 0.000007055 -0.000001328 0.000004238 56 6 -0.000007326 -0.000002404 -0.000005383 57 1 -0.000000477 -0.000001490 0.000004470 58 1 -0.000001261 -0.000002815 -0.000004932 59 1 0.000002060 0.000003591 0.000002613 60 6 -0.000003936 -0.000001562 0.000005898 61 1 -0.000000484 -0.000002289 0.000001235 62 1 -0.000002543 0.000000898 0.000001458 63 1 0.000000426 -0.000001348 -0.000000429 64 6 -0.000014788 -0.000006529 -0.000009966 65 1 0.000001741 -0.000003025 0.000000985 66 1 0.000000454 0.000003197 0.000002967 67 1 0.000010793 -0.000002110 0.000013613 68 6 -0.000000207 -0.000007533 0.000020732 69 6 -0.000002487 -0.000006878 0.000006097 70 1 -0.000000122 -0.000001842 0.000002242 71 6 0.000003076 0.000006041 -0.000001535 72 1 -0.000000395 0.000001805 0.000002921 73 6 0.000003993 0.000009475 0.000000730 74 1 -0.000001674 0.000005789 -0.000000777 75 6 -0.000004832 0.000002654 -0.000009291 76 1 -0.000003358 0.000002235 -0.000002819 77 6 -0.000012213 -0.000003534 -0.000002901 78 1 -0.000003105 -0.000002397 -0.000006530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022662 RMS 0.000006572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022574 RMS 0.000004885 Search for a local minimum. Step number 23 out of a maximum of 468 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= 5.17D-07 DEPred=-1.03D-07 R=-5.00D+00 Trust test=-5.00D+00 RLast= 4.32D-03 DXMaxT set to 1.26D-01 ITU= -1 -1 1 1 1 1 0 1 1 1 1 -1 1 -1 1 0 0 1 -1 0 ITU= 0 1 0 Eigenvalues --- 0.00277 0.00322 0.00334 0.00367 0.00394 Eigenvalues --- 0.00414 0.00451 0.00514 0.00544 0.00576 Eigenvalues --- 0.00642 0.00723 0.00880 0.01043 0.01241 Eigenvalues --- 0.01368 0.01497 0.01529 0.01560 0.01724 Eigenvalues --- 0.01953 0.01975 0.02114 0.02174 0.02220 Eigenvalues --- 0.02245 0.02263 0.02282 0.02285 0.02306 Eigenvalues --- 0.02375 0.02452 0.02463 0.02481 0.02518 Eigenvalues --- 0.02558 0.02595 0.02605 0.02612 0.02765 Eigenvalues --- 0.03012 0.03336 0.03543 0.03895 0.04096 Eigenvalues --- 0.04291 0.04646 0.04777 0.04899 0.05173 Eigenvalues --- 0.05314 0.05384 0.05426 0.05485 0.05523 Eigenvalues --- 0.05524 0.05540 0.05590 0.05603 0.05640 Eigenvalues --- 0.05688 0.05738 0.05775 0.05779 0.05815 Eigenvalues --- 0.05848 0.05862 0.05880 0.05943 0.05964 Eigenvalues --- 0.06046 0.06130 0.06196 0.06583 0.06739 Eigenvalues --- 0.07489 0.08435 0.09336 0.10884 0.12157 Eigenvalues --- 0.13146 0.13334 0.13742 0.14959 0.15079 Eigenvalues --- 0.15238 0.15422 0.15694 0.15758 0.15828 Eigenvalues --- 0.15859 0.15935 0.15950 0.15974 0.15994 Eigenvalues --- 0.15996 0.15998 0.15998 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 0.16001 0.16006 Eigenvalues --- 0.16011 0.16018 0.16025 0.16048 0.16098 Eigenvalues --- 0.16133 0.16149 0.16204 0.16291 0.16569 Eigenvalues --- 0.16684 0.16963 0.17191 0.17745 0.18747 Eigenvalues --- 0.19981 0.21584 0.22007 0.22020 0.22225 Eigenvalues --- 0.22682 0.22937 0.23069 0.23119 0.23484 Eigenvalues --- 0.23622 0.24170 0.24526 0.24967 0.25359 Eigenvalues --- 0.25586 0.26295 0.26334 0.27243 0.28261 Eigenvalues --- 0.28741 0.29123 0.29279 0.29504 0.29653 Eigenvalues --- 0.29997 0.30028 0.30156 0.30434 0.30522 Eigenvalues --- 0.30794 0.31270 0.31895 0.32909 0.33753 Eigenvalues --- 0.36332 0.38580 0.40458 0.41196 0.42171 Eigenvalues --- 0.42714 0.44362 0.44438 0.45871 0.46700 Eigenvalues --- 0.46891 0.47461 0.48068 0.48386 0.49271 Eigenvalues --- 0.49694 0.50283 0.50524 0.51018 0.51209 Eigenvalues --- 0.51247 0.51277 0.51304 0.51312 0.51331 Eigenvalues --- 0.51336 0.51350 0.51359 0.51376 0.51383 Eigenvalues --- 0.51385 0.51403 0.51409 0.51422 0.51443 Eigenvalues --- 0.51464 0.51473 0.51498 0.51505 0.51549 Eigenvalues --- 0.51615 0.51688 0.51741 0.52090 0.53173 Eigenvalues --- 0.53661 0.56090 0.56813 0.57393 0.57512 Eigenvalues --- 0.57594 0.57632 0.57657 0.57670 0.57683 Eigenvalues --- 0.57695 0.57708 0.57739 0.57781 0.57852 Eigenvalues --- 0.58669 0.58829 0.80473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-9.54568193D-08. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.63937 0.00000 0.00000 0.36063 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00077159 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22916 -0.00000 -0.00014 0.00000 -0.00014 4.22903 R2 4.24737 0.00000 0.00007 0.00000 0.00007 4.24744 R3 3.61035 -0.00002 -0.00009 0.00000 -0.00009 3.61026 R4 3.56429 -0.00000 0.00004 0.00000 0.00004 3.56433 R5 3.88161 0.00001 -0.00012 0.00000 -0.00012 3.88149 R6 3.85610 -0.00001 -0.00001 0.00000 -0.00001 3.85608 R7 3.92331 -0.00002 0.00012 0.00000 0.00012 3.92343 R8 2.95052 -0.00001 -0.00000 0.00000 -0.00000 2.95051 R9 2.59114 0.00000 0.00002 0.00000 0.00002 2.59116 R10 2.62808 0.00001 0.00002 0.00000 0.00002 2.62810 R11 2.58358 -0.00002 -0.00004 0.00000 -0.00004 2.58354 R12 2.63995 0.00000 0.00002 0.00000 0.00002 2.63997 R13 2.83359 0.00000 -0.00000 0.00000 -0.00000 2.83359 R14 2.95135 -0.00000 0.00001 0.00000 0.00001 2.95135 R15 2.57637 0.00000 0.00002 0.00000 0.00002 2.57639 R16 2.62489 -0.00000 0.00001 0.00000 0.00001 2.62489 R17 2.57572 -0.00001 0.00006 0.00000 0.00006 2.57578 R18 2.63932 0.00001 -0.00002 0.00000 -0.00002 2.63930 R19 2.82913 0.00001 0.00001 0.00000 0.00001 2.82914 R20 2.99013 -0.00000 0.00001 0.00000 0.00001 2.99015 R21 2.52282 0.00000 0.00002 0.00000 0.00002 2.52284 R22 2.61112 -0.00000 0.00003 0.00000 0.00003 2.61116 R23 2.53949 -0.00000 -0.00000 0.00000 -0.00000 2.53948 R24 2.62013 -0.00001 -0.00002 0.00000 -0.00002 2.62011 R25 2.83125 -0.00000 0.00002 0.00000 0.00002 2.83127 R26 3.06720 -0.00001 -0.00004 0.00000 -0.00004 3.06716 R27 2.05114 0.00000 0.00002 0.00000 0.00002 2.05116 R28 2.56433 0.00001 0.00001 0.00000 0.00001 2.56434 R29 2.04842 0.00000 0.00002 0.00000 0.00002 2.04844 R30 2.89482 -0.00000 0.00001 0.00000 0.00001 2.89483 R31 2.90316 0.00000 0.00002 0.00000 0.00002 2.90318 R32 2.91849 0.00001 0.00006 0.00000 0.00006 2.91855 R33 2.08131 -0.00000 0.00001 0.00000 0.00001 2.08133 R34 2.07510 0.00000 -0.00001 0.00000 -0.00001 2.07510 R35 2.08460 0.00000 -0.00000 0.00000 -0.00000 2.08459 R36 2.08214 0.00000 0.00000 0.00000 0.00000 2.08214 R37 2.08436 -0.00001 -0.00001 0.00000 -0.00001 2.08436 R38 2.07741 0.00000 -0.00000 0.00000 -0.00000 2.07741 R39 2.08014 -0.00000 0.00001 0.00000 0.00001 2.08014 R40 2.08237 -0.00000 -0.00001 0.00000 -0.00001 2.08236 R41 2.07891 0.00000 0.00001 0.00000 0.00001 2.07893 R42 2.05166 0.00001 0.00002 0.00000 0.00002 2.05168 R43 2.56872 0.00002 0.00002 0.00000 0.00002 2.56874 R44 2.04924 -0.00000 0.00001 0.00000 0.00001 2.04925 R45 2.89756 -0.00000 0.00001 0.00000 0.00001 2.89756 R46 2.90579 -0.00000 0.00002 0.00000 0.00002 2.90580 R47 2.91299 -0.00000 0.00007 0.00000 0.00007 2.91305 R48 2.08225 -0.00000 0.00000 0.00000 0.00000 2.08225 R49 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 R50 2.07601 0.00001 0.00000 0.00000 0.00000 2.07601 R51 2.08167 0.00000 0.00000 0.00000 0.00000 2.08168 R52 2.08084 0.00000 -0.00003 0.00000 -0.00003 2.08081 R53 2.08274 -0.00000 0.00002 0.00000 0.00002 2.08276 R54 2.08042 0.00000 0.00002 0.00000 0.00002 2.08044 R55 2.07975 -0.00000 -0.00001 0.00000 -0.00001 2.07975 R56 2.08358 0.00000 -0.00001 0.00000 -0.00001 2.08357 R57 2.05238 0.00000 0.00002 0.00000 0.00002 2.05240 R58 2.05443 0.00000 0.00002 0.00000 0.00002 2.05444 R59 2.58037 0.00002 0.00001 0.00000 0.00001 2.58038 R60 2.04936 0.00000 0.00002 0.00000 0.00002 2.04938 R61 2.89428 0.00000 0.00002 0.00000 0.00002 2.89430 R62 2.90478 -0.00001 0.00000 0.00000 0.00000 2.90478 R63 2.90559 0.00000 0.00003 0.00000 0.00003 2.90562 R64 2.07821 -0.00000 0.00000 0.00000 0.00000 2.07821 R65 2.08131 -0.00000 0.00000 0.00000 0.00000 2.08132 R66 2.08293 0.00001 0.00000 0.00000 0.00000 2.08294 R67 2.07995 -0.00000 0.00000 0.00000 0.00000 2.07995 R68 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 R69 2.08117 0.00000 -0.00000 0.00000 -0.00000 2.08117 R70 2.08042 -0.00000 -0.00001 0.00000 -0.00001 2.08041 R71 2.08184 -0.00000 0.00002 0.00000 0.00002 2.08186 R72 2.08147 0.00001 -0.00001 0.00000 -0.00001 2.08146 R73 2.67104 0.00000 -0.00001 0.00000 -0.00001 2.67103 R74 2.65921 0.00001 0.00002 0.00000 0.00002 2.65923 R75 2.07513 0.00000 0.00002 0.00000 0.00002 2.07514 R76 2.64170 0.00001 0.00003 0.00000 0.00003 2.64174 R77 2.06696 0.00000 0.00001 0.00000 0.00001 2.06698 R78 2.65201 0.00001 0.00001 0.00000 0.00001 2.65202 R79 2.06638 0.00000 0.00001 0.00000 0.00001 2.06639 R80 2.64295 0.00001 0.00002 0.00000 0.00002 2.64297 R81 2.06699 0.00000 0.00001 0.00000 0.00001 2.06700 R82 2.65351 0.00001 0.00001 0.00000 0.00001 2.65352 R83 2.07064 0.00001 0.00001 0.00000 0.00001 2.07065 A1 1.66945 -0.00000 -0.00007 0.00000 -0.00007 1.66938 A2 2.73343 -0.00000 0.00037 0.00000 0.00037 2.73380 A3 1.52217 -0.00000 0.00029 0.00000 0.00029 1.52246 A4 1.56619 0.00000 -0.00048 0.00000 -0.00048 1.56571 A5 1.53181 0.00000 0.00008 0.00000 0.00008 1.53189 A6 1.80530 -0.00000 -0.00012 0.00000 -0.00012 1.80518 A7 1.73602 -0.00000 0.00007 0.00000 0.00007 1.73609 A8 1.75131 0.00000 -0.00006 0.00000 -0.00006 1.75125 A9 1.88690 0.00000 0.00009 0.00000 0.00009 1.88699 A10 2.15950 -0.00000 -0.00011 0.00000 -0.00011 2.15938 A11 2.19041 0.00001 0.00010 0.00000 0.00010 2.19051 A12 1.91712 -0.00000 -0.00003 0.00000 -0.00003 1.91710 A13 1.91586 0.00000 -0.00001 0.00000 -0.00001 1.91585 A14 2.24883 -0.00001 0.00001 0.00000 0.00001 2.24883 A15 2.10920 0.00001 -0.00001 0.00000 -0.00001 2.10918 A16 2.12554 -0.00001 0.00000 0.00000 0.00000 2.12554 A17 2.24036 0.00001 -0.00002 0.00000 -0.00002 2.24034 A18 1.91727 0.00000 0.00002 0.00000 0.00002 1.91729 A19 1.91200 -0.00000 -0.00000 0.00000 -0.00000 1.91199 A20 2.25206 -0.00001 0.00002 0.00000 0.00002 2.25208 A21 2.11833 0.00001 -0.00002 0.00000 -0.00002 2.11831 A22 2.24596 -0.00001 0.00007 0.00000 0.00007 2.24604 A23 2.15729 0.00001 -0.00006 0.00000 -0.00006 2.15723 A24 1.87976 -0.00000 -0.00002 0.00000 -0.00002 1.87973 A25 1.88361 -0.00000 -0.00000 0.00000 -0.00000 1.88361 A26 2.23080 -0.00001 -0.00001 0.00000 -0.00001 2.23079 A27 2.16872 0.00001 0.00001 0.00000 0.00001 2.16872 A28 1.87495 0.00001 -0.00000 0.00000 -0.00000 1.87494 A29 1.91122 -0.00001 0.00003 0.00000 0.00003 1.91125 A30 1.93009 0.00000 0.00002 0.00000 0.00002 1.93011 A31 1.86524 -0.00000 -0.00005 0.00000 -0.00005 1.86519 A32 1.94716 -0.00001 -0.00000 0.00000 -0.00000 1.94715 A33 1.93309 0.00001 0.00000 0.00000 0.00000 1.93310 A34 1.96003 -0.00000 -0.00000 0.00000 -0.00000 1.96003 A35 2.44648 -0.00000 -0.00003 0.00000 -0.00003 2.44645 A36 1.84582 0.00001 0.00003 0.00000 0.00003 1.84586 A37 2.13115 0.00001 0.00004 0.00000 0.00004 2.13118 A38 1.87354 -0.00000 0.00000 0.00000 0.00000 1.87354 A39 2.27832 -0.00000 -0.00004 0.00000 -0.00004 2.27828 A40 1.87002 -0.00000 0.00000 0.00000 0.00000 1.87002 A41 2.13314 0.00000 -0.00001 0.00000 -0.00001 2.13314 A42 2.27990 0.00000 0.00000 0.00000 0.00000 2.27991 A43 1.92971 -0.00000 -0.00004 0.00000 -0.00004 1.92967 A44 1.91145 0.00000 0.00003 0.00000 0.00003 1.91148 A45 1.88574 0.00000 -0.00001 0.00000 -0.00001 1.88573 A46 1.95071 -0.00000 0.00001 0.00000 0.00001 1.95072 A47 1.87533 0.00000 0.00004 0.00000 0.00004 1.87538 A48 1.90940 -0.00000 -0.00004 0.00000 -0.00004 1.90936 A49 1.88117 0.00000 -0.00000 0.00000 -0.00000 1.88117 A50 1.96838 -0.00000 -0.00001 0.00000 -0.00001 1.96837 A51 1.91809 0.00000 -0.00002 0.00000 -0.00002 1.91807 A52 1.89755 -0.00000 0.00001 0.00000 0.00001 1.89755 A53 1.89432 -0.00000 -0.00002 0.00000 -0.00002 1.89430 A54 1.90284 0.00000 0.00004 0.00000 0.00004 1.90289 A55 1.90433 -0.00000 -0.00001 0.00000 -0.00001 1.90432 A56 1.92570 -0.00000 -0.00002 0.00000 -0.00002 1.92567 A57 1.93881 0.00000 0.00000 0.00000 0.00000 1.93881 A58 1.88765 0.00000 -0.00000 0.00000 -0.00000 1.88765 A59 1.90217 0.00000 0.00003 0.00000 0.00003 1.90220 A60 1.90432 0.00000 0.00000 0.00000 0.00000 1.90432 A61 1.88998 0.00000 0.00004 0.00000 0.00004 1.89002 A62 1.93135 0.00000 -0.00001 0.00000 -0.00001 1.93135 A63 1.96315 -0.00000 -0.00007 0.00000 -0.00007 1.96308 A64 1.89656 -0.00000 0.00001 0.00000 0.00001 1.89656 A65 1.87790 0.00000 0.00002 0.00000 0.00002 1.87793 A66 1.90305 0.00000 0.00001 0.00000 0.00001 1.90307 A67 2.04508 0.00000 -0.00006 0.00000 -0.00006 2.04502 A68 2.37449 -0.00001 0.00007 0.00000 0.00007 2.37456 A69 1.85434 0.00001 -0.00002 0.00000 -0.00002 1.85432 A70 2.13280 0.00000 0.00005 0.00000 0.00005 2.13285 A71 1.87110 -0.00000 -0.00002 0.00000 -0.00002 1.87108 A72 2.27921 -0.00000 -0.00004 0.00000 -0.00004 2.27917 A73 1.86924 -0.00000 0.00002 0.00000 0.00002 1.86926 A74 2.13315 0.00000 0.00002 0.00000 0.00002 2.13317 A75 2.28075 0.00000 -0.00004 0.00000 -0.00004 2.28071 A76 1.95012 -0.00001 -0.00007 0.00000 -0.00007 1.95005 A77 1.89392 -0.00000 0.00002 0.00000 0.00002 1.89394 A78 1.88171 0.00001 0.00003 0.00000 0.00003 1.88175 A79 1.91939 0.00000 0.00011 0.00000 0.00011 1.91950 A80 1.89025 -0.00000 -0.00001 0.00000 -0.00001 1.89025 A81 1.92835 -0.00000 -0.00009 0.00000 -0.00009 1.92826 A82 1.87186 0.00000 0.00003 0.00000 0.00003 1.87188 A83 1.93923 -0.00001 -0.00010 0.00000 -0.00010 1.93913 A84 1.96074 0.00000 0.00004 0.00000 0.00004 1.96077 A85 1.89176 0.00000 0.00003 0.00000 0.00003 1.89178 A86 1.89630 -0.00000 -0.00004 0.00000 -0.00004 1.89626 A87 1.90215 0.00000 0.00005 0.00000 0.00005 1.90220 A88 1.90481 -0.00000 0.00000 0.00000 0.00000 1.90481 A89 1.92016 0.00000 0.00007 0.00000 0.00007 1.92023 A90 1.94205 -0.00000 -0.00007 0.00000 -0.00007 1.94198 A91 1.90274 -0.00000 0.00001 0.00000 0.00001 1.90275 A92 1.88809 0.00000 -0.00001 0.00000 -0.00001 1.88808 A93 1.90535 0.00000 -0.00001 0.00000 -0.00001 1.90534 A94 1.89924 0.00000 0.00001 0.00000 0.00001 1.89925 A95 1.95887 0.00000 -0.00005 0.00000 -0.00005 1.95882 A96 1.92495 0.00000 0.00003 0.00000 0.00003 1.92498 A97 1.88328 -0.00000 -0.00001 0.00000 -0.00001 1.88328 A98 1.89613 -0.00000 -0.00002 0.00000 -0.00002 1.89612 A99 1.89998 0.00000 0.00003 0.00000 0.00003 1.90001 A100 1.91456 0.00001 0.00002 0.00000 0.00002 1.91458 A101 2.17356 -0.00000 -0.00001 0.00000 -0.00001 2.17355 A102 2.19455 -0.00000 0.00000 0.00000 0.00000 2.19455 A103 2.11382 0.00001 0.00005 0.00000 0.00005 2.11387 A104 1.88350 -0.00000 -0.00000 0.00000 -0.00000 1.88350 A105 2.28579 -0.00000 -0.00005 0.00000 -0.00005 2.28575 A106 1.86325 0.00000 0.00001 0.00000 0.00001 1.86326 A107 2.12777 0.00000 0.00002 0.00000 0.00002 2.12779 A108 2.29217 -0.00000 -0.00003 0.00000 -0.00003 2.29213 A109 1.90706 0.00000 -0.00001 0.00000 -0.00001 1.90705 A110 1.88274 0.00000 -0.00000 0.00000 -0.00000 1.88274 A111 1.88226 -0.00001 -0.00001 0.00000 -0.00001 1.88225 A112 1.92100 -0.00001 0.00001 0.00000 0.00001 1.92102 A113 1.93597 0.00000 0.00000 0.00000 0.00000 1.93597 A114 1.93345 0.00001 0.00000 0.00000 0.00000 1.93345 A115 1.88388 0.00001 0.00003 0.00000 0.00003 1.88391 A116 1.94589 -0.00000 -0.00007 0.00000 -0.00007 1.94582 A117 1.94067 -0.00000 0.00001 0.00000 0.00001 1.94068 A118 1.89224 -0.00000 0.00001 0.00000 0.00001 1.89225 A119 1.88693 -0.00000 0.00000 0.00000 0.00000 1.88693 A120 1.91244 0.00000 0.00001 0.00000 0.00001 1.91245 A121 1.89804 -0.00000 -0.00004 0.00000 -0.00004 1.89800 A122 1.93217 -0.00000 0.00002 0.00000 0.00002 1.93220 A123 1.94457 -0.00000 0.00001 0.00000 0.00001 1.94458 A124 1.89821 0.00000 0.00000 0.00000 0.00000 1.89821 A125 1.88705 0.00000 -0.00002 0.00000 -0.00002 1.88703 A126 1.90272 0.00000 0.00002 0.00000 0.00002 1.90274 A127 1.89932 0.00001 0.00002 0.00000 0.00002 1.89934 A128 1.93776 -0.00000 -0.00006 0.00000 -0.00006 1.93771 A129 1.92851 -0.00001 -0.00006 0.00000 -0.00006 1.92846 A130 1.88596 0.00000 0.00003 0.00000 0.00003 1.88599 A131 1.90505 0.00001 0.00005 0.00000 0.00005 1.90510 A132 1.90647 0.00000 0.00001 0.00000 0.00001 1.90648 A133 2.06867 0.00002 0.00008 0.00000 0.00008 2.06874 A134 2.16889 -0.00002 -0.00008 0.00000 -0.00008 2.16881 A135 2.04364 0.00001 0.00001 0.00000 0.00001 2.04366 A136 2.07293 0.00000 0.00001 0.00000 0.00001 2.07294 A137 2.12801 -0.00001 -0.00002 0.00000 -0.00002 2.12799 A138 2.08223 0.00000 0.00001 0.00000 0.00001 2.08224 A139 2.09713 -0.00000 -0.00003 0.00000 -0.00003 2.09710 A140 2.09043 0.00000 0.00002 0.00000 0.00002 2.09045 A141 2.09562 0.00000 0.00001 0.00000 0.00001 2.09563 A142 2.09784 0.00000 0.00001 0.00000 0.00001 2.09785 A143 2.08625 -0.00000 -0.00001 0.00000 -0.00001 2.08624 A144 2.09908 0.00000 -0.00000 0.00000 -0.00000 2.09908 A145 2.09497 0.00000 -0.00000 0.00000 -0.00000 2.09497 A146 2.09600 -0.00000 -0.00000 0.00000 -0.00000 2.09600 A147 2.09221 -0.00000 0.00001 0.00000 0.00001 2.09221 A148 2.12194 0.00000 0.00001 0.00000 0.00001 2.12194 A149 2.09162 0.00000 -0.00001 0.00000 -0.00001 2.09161 A150 2.06962 -0.00000 0.00001 0.00000 0.00001 2.06962 A151 3.19162 -0.00001 0.00022 0.00000 0.00022 3.19184 A152 3.14811 0.00000 -0.00050 0.00000 -0.00050 3.14760 D1 -0.54924 0.00000 -0.00055 0.00000 -0.00055 -0.54978 D2 -2.33899 -0.00000 0.00066 0.00000 0.00066 -2.33833 D3 2.58584 0.00000 -0.00004 0.00000 -0.00004 2.58580 D4 -0.02959 -0.00000 0.00064 0.00000 0.00064 -0.02895 D5 2.71413 -0.00000 0.00089 0.00000 0.00089 2.71502 D6 -0.25975 0.00001 -0.00064 0.00000 -0.00064 -0.26039 D7 2.56466 0.00000 -0.00065 0.00000 -0.00065 2.56402 D8 -2.07034 0.00000 0.00050 0.00000 0.00050 -2.06983 D9 0.75408 -0.00000 0.00049 0.00000 0.00049 0.75457 D10 1.09665 0.00000 0.00011 0.00000 0.00011 1.09676 D11 -2.36212 -0.00000 0.00010 0.00000 0.00010 -2.36202 D12 1.77531 -0.00000 0.00060 0.00000 0.00060 1.77591 D13 -1.19640 -0.00000 0.00064 0.00000 0.00064 -1.19576 D14 -0.96750 -0.00000 0.00030 0.00000 0.00030 -0.96720 D15 2.34398 -0.00000 0.00035 0.00000 0.00035 2.34432 D16 0.96459 -0.00000 0.00037 0.00000 0.00037 0.96496 D17 -0.95299 -0.00000 0.00014 0.00000 0.00014 -0.95285 D18 0.59635 0.00000 -0.00056 0.00000 -0.00056 0.59579 D19 -0.55220 -0.00001 -0.00003 0.00000 -0.00003 -0.55223 D20 1.46738 -0.00001 -0.00008 0.00000 -0.00008 1.46730 D21 -2.68087 -0.00000 -0.00004 0.00000 -0.00004 -2.68091 D22 2.37746 -0.00000 -0.00031 0.00000 -0.00031 2.37715 D23 -1.88615 -0.00001 -0.00035 0.00000 -0.00035 -1.88650 D24 0.24879 -0.00000 -0.00032 0.00000 -0.00032 0.24847 D25 -0.45342 -0.00000 -0.00015 0.00000 -0.00015 -0.45358 D26 2.89725 0.00000 -0.00014 0.00000 -0.00014 2.89711 D27 2.87125 -0.00000 0.00007 0.00000 0.00007 2.87132 D28 -0.06127 -0.00000 0.00008 0.00000 0.00008 -0.06118 D29 0.20289 -0.00000 0.00038 0.00000 0.00038 0.20327 D30 -2.92019 -0.00000 0.00018 0.00000 0.00018 -2.92001 D31 -3.12578 0.00000 0.00012 0.00000 0.00012 -3.12566 D32 0.03433 -0.00000 -0.00008 0.00000 -0.00008 0.03425 D33 -2.77167 0.00001 -0.00004 0.00000 -0.00004 -2.77172 D34 0.06541 0.00000 -0.00006 0.00000 -0.00006 0.06535 D35 0.51747 0.00000 0.00009 0.00000 0.00009 0.51756 D36 -2.92863 -0.00000 0.00008 0.00000 0.00008 -2.92856 D37 -0.04567 -0.00000 0.00001 0.00000 0.00001 -0.04566 D38 3.11071 -0.00000 -0.00002 0.00000 -0.00002 3.11068 D39 2.96216 0.00000 -0.00011 0.00000 -0.00011 2.96205 D40 -0.16465 0.00000 -0.00014 0.00000 -0.00014 -0.16479 D41 0.18289 0.00000 -0.00019 0.00000 -0.00019 0.18270 D42 -1.97412 0.00000 -0.00020 0.00000 -0.00020 -1.97432 D43 2.23061 0.00000 -0.00016 0.00000 -0.00016 2.23045 D44 -2.79685 -0.00000 -0.00004 0.00000 -0.00004 -2.79689 D45 1.32932 -0.00000 -0.00005 0.00000 -0.00005 1.32927 D46 -0.74913 -0.00000 -0.00001 0.00000 -0.00001 -0.74915 D47 0.72875 0.00000 0.00044 0.00000 0.00044 0.72919 D48 -1.32102 0.00002 0.00043 0.00000 0.00043 -1.32059 D49 2.84676 0.00001 0.00046 0.00000 0.00046 2.84722 D50 -2.41781 0.00000 -0.00034 0.00000 -0.00034 -2.41815 D51 1.81560 0.00002 -0.00035 0.00000 -0.00035 1.81525 D52 -0.29980 0.00001 -0.00032 0.00000 -0.00032 -0.30012 D53 0.15708 -0.00000 -0.00055 0.00000 -0.00055 0.15653 D54 -3.10704 -0.00000 -0.00057 0.00000 -0.00057 -3.10761 D55 -2.98037 0.00000 0.00010 0.00000 0.00010 -2.98027 D56 0.03870 -0.00000 0.00008 0.00000 0.00008 0.03877 D57 -0.01084 0.00000 0.00074 0.00000 0.00074 -0.01010 D58 3.11847 0.00000 0.00064 0.00000 0.00064 3.11911 D59 3.12626 -0.00000 0.00004 0.00000 0.00004 3.12629 D60 -0.02762 0.00000 -0.00006 0.00000 -0.00006 -0.02768 D61 2.94903 -0.00000 -0.00011 0.00000 -0.00011 2.94891 D62 -0.03526 0.00000 -0.00006 0.00000 -0.00006 -0.03532 D63 -0.23573 0.00000 -0.00022 0.00000 -0.00022 -0.23595 D64 3.06317 0.00000 -0.00017 0.00000 -0.00017 3.06300 D65 0.01883 0.00000 0.00003 0.00000 0.00003 0.01886 D66 -3.13224 0.00000 0.00001 0.00000 0.00001 -3.13223 D67 -3.08349 -0.00000 0.00013 0.00000 0.00013 -3.08336 D68 0.04862 -0.00000 0.00010 0.00000 0.00010 0.04873 D69 -0.08208 -0.00000 -0.00048 0.00000 -0.00048 -0.08256 D70 2.03705 0.00000 -0.00037 0.00000 -0.00037 2.03667 D71 -2.15719 0.00000 -0.00045 0.00000 -0.00045 -2.15764 D72 3.01186 0.00000 -0.00060 0.00000 -0.00060 3.01126 D73 -1.15219 0.00000 -0.00049 0.00000 -0.00049 -1.15268 D74 0.93676 0.00000 -0.00057 0.00000 -0.00057 0.93618 D75 0.15219 -0.00001 0.00018 0.00000 0.00018 0.15237 D76 2.17794 -0.00001 0.00017 0.00000 0.00017 2.17811 D77 -1.98094 -0.00001 0.00013 0.00000 0.00013 -1.98081 D78 -3.01231 -0.00000 -0.00004 0.00000 -0.00004 -3.01235 D79 -0.98656 -0.00000 -0.00006 0.00000 -0.00006 -0.98661 D80 1.13774 -0.00001 -0.00009 0.00000 -0.00009 1.13765 D81 3.10749 0.00001 -0.00026 0.00000 -0.00026 3.10724 D82 -0.06677 0.00000 0.00002 0.00000 0.00002 -0.06675 D83 -0.01407 0.00000 -0.00006 0.00000 -0.00006 -0.01413 D84 3.09484 -0.00000 0.00022 0.00000 0.00022 3.09506 D85 0.01786 -0.00001 0.00002 0.00000 0.00002 0.01788 D86 -3.11275 -0.00001 0.00012 0.00000 0.00012 -3.11263 D87 3.14068 -0.00000 -0.00016 0.00000 -0.00016 3.14052 D88 0.01008 -0.00000 -0.00006 0.00000 -0.00006 0.01001 D89 0.01261 -0.00000 0.00015 0.00000 0.00015 0.01276 D90 -3.09583 0.00000 -0.00013 0.00000 -0.00013 -3.09596 D91 -3.14076 -0.00001 -0.00052 0.00000 -0.00052 -3.14128 D92 0.03400 -0.00000 -0.00080 0.00000 -0.00080 0.03320 D93 -0.00604 0.00000 -0.00019 0.00000 -0.00019 -0.00623 D94 3.13201 0.00000 0.00003 0.00000 0.00003 3.13203 D95 -3.13638 0.00001 0.00045 0.00000 0.00045 -3.13593 D96 0.00166 0.00001 0.00067 0.00000 0.00067 0.00233 D97 0.00658 0.00001 0.00100 0.00000 0.00100 0.00757 D98 2.09474 0.00000 0.00101 0.00000 0.00101 2.09575 D99 -2.09935 0.00001 0.00100 0.00000 0.00100 -2.09835 D100 3.13462 0.00000 0.00023 0.00000 0.00023 3.13485 D101 -1.06040 -0.00000 0.00024 0.00000 0.00024 -1.06017 D102 1.02869 0.00000 0.00023 0.00000 0.00023 1.02893 D103 1.13840 0.00001 0.00037 0.00000 0.00037 1.13877 D104 -1.93343 0.00000 0.00026 0.00000 0.00026 -1.93317 D105 -0.94726 -0.00000 0.00036 0.00000 0.00036 -0.94690 D106 2.26409 -0.00000 0.00025 0.00000 0.00025 2.26435 D107 -3.02271 -0.00000 0.00042 0.00000 0.00042 -3.02228 D108 0.18865 -0.00000 0.00032 0.00000 0.00032 0.18896 D109 0.00671 -0.00000 0.00004 0.00000 0.00004 0.00675 D110 3.13182 0.00000 0.00008 0.00000 0.00008 3.13190 D111 -3.11424 -0.00000 -0.00018 0.00000 -0.00019 -3.11443 D112 0.01087 -0.00000 -0.00015 0.00000 -0.00015 0.01072 D113 3.09706 0.00000 0.00020 0.00000 0.00020 3.09727 D114 -1.09140 0.00000 0.00020 0.00000 0.00020 -1.09119 D115 1.03566 0.00000 0.00024 0.00000 0.00024 1.03590 D116 -1.05194 0.00000 0.00022 0.00000 0.00022 -1.05172 D117 1.04278 -0.00000 0.00022 0.00000 0.00022 1.04300 D118 -3.11335 0.00000 0.00026 0.00000 0.00026 -3.11309 D119 1.04295 -0.00000 0.00021 0.00000 0.00021 1.04316 D120 3.13767 -0.00000 0.00021 0.00000 0.00021 3.13789 D121 -1.01845 -0.00000 0.00025 0.00000 0.00025 -1.01820 D122 -3.05216 -0.00000 0.00018 0.00000 0.00018 -3.05198 D123 -0.98063 -0.00000 0.00016 0.00000 0.00016 -0.98048 D124 1.13360 -0.00000 0.00014 0.00000 0.00014 1.13375 D125 1.08643 0.00000 0.00020 0.00000 0.00020 1.08662 D126 -3.12523 0.00000 0.00018 0.00000 0.00018 -3.12506 D127 -1.01100 0.00000 0.00016 0.00000 0.00016 -1.01083 D128 -0.98837 0.00000 0.00016 0.00000 0.00016 -0.98822 D129 1.08315 0.00000 0.00014 0.00000 0.00014 1.08329 D130 -3.08579 0.00000 0.00012 0.00000 0.00012 -3.08567 D131 -2.99976 0.00000 0.00031 0.00000 0.00031 -2.99945 D132 -0.92281 0.00000 0.00034 0.00000 0.00034 -0.92247 D133 1.21046 0.00000 0.00030 0.00000 0.00030 1.21076 D134 -0.91729 0.00000 0.00029 0.00000 0.00029 -0.91700 D135 1.15966 0.00000 0.00032 0.00000 0.00032 1.15998 D136 -2.99025 0.00000 0.00028 0.00000 0.00028 -2.98997 D137 1.20366 -0.00000 0.00031 0.00000 0.00031 1.20397 D138 -3.00257 0.00000 0.00034 0.00000 0.00034 -3.00223 D139 -0.86930 0.00000 0.00030 0.00000 0.00030 -0.86900 D140 0.00522 -0.00000 0.00002 0.00000 0.00002 0.00524 D141 -3.12579 -0.00000 0.00004 0.00000 0.00004 -3.12575 D142 3.13313 0.00000 -0.00009 0.00000 -0.00009 3.13304 D143 0.00211 -0.00000 -0.00006 0.00000 -0.00006 0.00205 D144 -3.04403 -0.00000 0.00006 0.00000 0.00006 -3.04397 D145 -0.97944 -0.00000 0.00006 0.00000 0.00006 -0.97938 D146 1.15669 -0.00000 0.00008 0.00000 0.00008 1.15676 D147 1.13483 0.00000 0.00001 0.00000 0.00001 1.13484 D148 -3.08377 -0.00000 0.00001 0.00000 0.00001 -3.08376 D149 -0.94764 -0.00000 0.00002 0.00000 0.00002 -0.94762 D150 -0.97400 0.00000 0.00006 0.00000 0.00006 -0.97394 D151 1.09059 0.00000 0.00005 0.00000 0.00005 1.09065 D152 -3.05647 0.00000 0.00007 0.00000 0.00007 -3.05640 D153 3.12263 0.00000 -0.00031 0.00000 -0.00031 3.12232 D154 -1.07361 0.00000 -0.00025 0.00000 -0.00025 -1.07386 D155 1.04034 0.00000 -0.00026 0.00000 -0.00026 1.04008 D156 -1.02266 -0.00000 -0.00031 0.00000 -0.00031 -1.02298 D157 1.06429 -0.00000 -0.00025 0.00000 -0.00025 1.06404 D158 -3.10495 -0.00000 -0.00026 0.00000 -0.00026 -3.10521 D159 1.06308 -0.00000 -0.00031 0.00000 -0.00031 1.06278 D160 -3.13315 -0.00000 -0.00025 0.00000 -0.00025 -3.13340 D161 -1.01921 -0.00000 -0.00025 0.00000 -0.00025 -1.01946 D162 3.10379 -0.00000 -0.00062 0.00000 -0.00062 3.10316 D163 -1.09629 -0.00000 -0.00066 0.00000 -0.00066 -1.09695 D164 1.02546 -0.00000 -0.00063 0.00000 -0.00063 1.02483 D165 0.99086 0.00000 -0.00056 0.00000 -0.00056 0.99031 D166 3.07397 0.00000 -0.00059 0.00000 -0.00059 3.07338 D167 -1.08747 0.00000 -0.00056 0.00000 -0.00056 -1.08803 D168 -1.11239 -0.00000 -0.00064 0.00000 -0.00064 -1.11303 D169 0.97072 -0.00000 -0.00067 0.00000 -0.00067 0.97005 D170 3.09246 0.00000 -0.00064 0.00000 -0.00064 3.09182 D171 -0.00243 -0.00000 0.00015 0.00000 0.00015 -0.00228 D172 -3.14002 -0.00000 -0.00009 0.00000 -0.00009 -3.14011 D173 -3.13157 -0.00000 0.00027 0.00000 0.00027 -3.13131 D174 0.01403 -0.00000 0.00002 0.00000 0.00002 0.01405 D175 -3.12592 0.00000 -0.00044 0.00000 -0.00044 -3.12636 D176 -1.04949 0.00000 -0.00044 0.00000 -0.00044 -1.04994 D177 1.09037 0.00000 -0.00047 0.00000 -0.00047 1.08990 D178 1.09287 0.00000 -0.00044 0.00000 -0.00044 1.09243 D179 -3.11389 0.00000 -0.00044 0.00000 -0.00044 -3.11433 D180 -0.97403 -0.00000 -0.00047 0.00000 -0.00047 -0.97450 D181 -1.05311 -0.00000 -0.00046 0.00000 -0.00046 -1.05356 D182 1.02332 -0.00000 -0.00046 0.00000 -0.00046 1.02286 D183 -3.12001 -0.00001 -0.00048 0.00000 -0.00048 -3.12049 D184 -3.13841 -0.00000 -0.00023 0.00000 -0.00023 -3.13864 D185 -1.05396 -0.00000 -0.00023 0.00000 -0.00023 -1.05419 D186 1.06655 -0.00000 -0.00018 0.00000 -0.00018 1.06637 D187 -1.05910 0.00000 -0.00023 0.00000 -0.00023 -1.05933 D188 1.02536 -0.00000 -0.00023 0.00000 -0.00023 1.02512 D189 -3.13732 0.00000 -0.00019 0.00000 -0.00019 -3.13751 D190 1.08836 0.00000 -0.00021 0.00000 -0.00021 1.08815 D191 -3.11037 0.00000 -0.00022 0.00000 -0.00022 -3.11059 D192 -0.98986 0.00000 -0.00017 0.00000 -0.00017 -0.99003 D193 3.09361 -0.00000 -0.00006 0.00000 -0.00006 3.09355 D194 -1.11599 0.00000 -0.00004 0.00000 -0.00004 -1.11603 D195 1.00216 -0.00001 -0.00010 0.00000 -0.00010 1.00206 D196 1.00590 -0.00000 -0.00005 0.00000 -0.00005 1.00586 D197 3.07948 0.00000 -0.00003 0.00000 -0.00003 3.07946 D198 -1.08555 -0.00001 -0.00009 0.00000 -0.00009 -1.08564 D199 -1.13287 0.00000 -0.00007 0.00000 -0.00007 -1.13294 D200 0.94071 0.00000 -0.00005 0.00000 -0.00005 0.94066 D201 3.05886 -0.00000 -0.00011 0.00000 -0.00011 3.05875 D202 0.04496 0.00000 -0.00005 0.00000 -0.00005 0.04491 D203 -3.09048 -0.00000 -0.00010 0.00000 -0.00010 -3.09058 D204 3.12180 0.00000 0.00004 0.00000 0.00004 3.12185 D205 -0.01363 0.00000 -0.00001 0.00000 -0.00001 -0.01364 D206 3.08587 0.00000 0.00011 0.00000 0.00011 3.08598 D207 -0.04961 0.00000 0.00006 0.00000 0.00006 -0.04954 D208 0.01312 -0.00000 0.00001 0.00000 0.00001 0.01313 D209 -3.12236 -0.00000 -0.00004 0.00000 -0.00004 -3.12240 D210 -3.13964 0.00000 0.00002 0.00000 0.00002 -3.13961 D211 0.00481 0.00000 0.00002 0.00000 0.00002 0.00483 D212 0.00815 -0.00000 -0.00003 0.00000 -0.00003 0.00811 D213 -3.13060 -0.00000 -0.00004 0.00000 -0.00004 -3.13063 D214 -3.14057 -0.00000 -0.00003 0.00000 -0.00003 -3.14061 D215 0.00501 -0.00000 -0.00002 0.00000 -0.00002 0.00498 D216 0.00387 -0.00000 -0.00003 0.00000 -0.00003 0.00383 D217 -3.13374 -0.00000 -0.00003 0.00000 -0.00003 -3.13376 D218 3.13352 0.00000 0.00002 0.00000 0.00002 3.13354 D219 -0.00547 0.00000 0.00002 0.00000 0.00002 -0.00546 D220 -0.00408 0.00000 0.00003 0.00000 0.00003 -0.00405 D221 3.14011 0.00000 0.00003 0.00000 0.00003 3.14014 D222 -0.00388 0.00000 -0.00001 0.00000 -0.00001 -0.00388 D223 3.13168 0.00000 0.00004 0.00000 0.00004 3.13171 D224 3.14032 -0.00000 -0.00002 0.00000 -0.00002 3.14030 D225 -0.00732 0.00000 0.00003 0.00000 0.00003 -0.00729 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003923 0.001800 NO RMS Displacement 0.000772 0.001200 YES Predicted change in Energy=-6.445537D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS4 Framework group C1[X(C27H39BN6NiS4)] Deg. of freedom 228 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 -0.976650 -0.720834 0.041713 2 16 0 -2.003129 0.369477 -1.621351 3 16 0 -3.979379 0.340763 -1.062317 4 16 0 -3.817354 1.186739 0.787527 5 16 0 -2.405989 -0.068765 1.649110 6 7 0 1.467267 -0.248381 1.191588 7 7 0 0.493405 -1.588453 2.614032 8 7 0 1.473355 -0.696562 -1.285636 9 7 0 0.237602 -2.172082 -2.311365 10 7 0 1.111917 1.668824 -0.478586 11 7 0 -0.126670 3.464723 -0.283102 12 5 0 1.905116 0.330243 -0.190903 13 6 0 0.359081 -1.035740 1.370822 14 6 0 2.240877 -0.252074 2.347288 15 1 0 3.159708 0.320063 2.428309 16 6 0 1.635997 -1.079737 3.236395 17 1 0 1.919528 -1.361956 4.243861 18 6 0 -0.283936 -2.711335 3.233139 19 6 0 -1.157684 -3.404073 2.182746 20 1 0 -1.670737 -4.245774 2.674047 21 1 0 -1.913200 -2.735006 1.749901 22 1 0 -0.524838 -3.803901 1.372489 23 6 0 -1.119896 -2.172511 4.404059 24 1 0 -1.615750 -3.015627 4.911301 25 1 0 -0.470528 -1.664492 5.136750 26 1 0 -1.885575 -1.466823 4.051584 27 6 0 0.723259 -3.756778 3.760270 28 1 0 0.160919 -4.646793 4.081716 29 1 0 1.427875 -4.052549 2.966352 30 1 0 1.292799 -3.391923 4.627893 31 6 0 0.264479 -1.325535 -1.243413 32 6 0 2.182010 -1.111301 -2.405998 33 1 0 3.168244 -0.724037 -2.642896 34 6 0 1.417176 -2.034657 -3.046463 35 1 0 1.607520 -2.608296 -3.946835 36 6 0 -0.808819 -3.171082 -2.696537 37 6 0 -1.919113 -3.264934 -1.643197 38 1 0 -2.589153 -4.085280 -1.946881 39 1 0 -1.505579 -3.503402 -0.651840 40 1 0 -2.506737 -2.339445 -1.572176 41 6 0 -1.404393 -2.756317 -4.052168 42 1 0 -2.162360 -3.496029 -4.355121 43 1 0 -1.881584 -1.767579 -3.967622 44 1 0 -0.629089 -2.718243 -4.834591 45 6 0 -0.127428 -4.549504 -2.805823 46 1 0 -0.890546 -5.304528 -3.049985 47 1 0 0.637965 -4.574156 -3.596259 48 1 0 0.342466 -4.820971 -1.846040 49 6 0 0.318637 2.361541 0.341870 50 1 0 0.054331 2.052652 1.348997 51 6 0 1.163546 2.344513 -1.682767 52 1 0 1.754766 1.967558 -2.513605 53 6 0 0.394662 3.467075 -1.567855 54 1 0 0.170663 4.257300 -2.276003 55 6 0 -1.037372 4.523473 0.259491 56 6 0 -1.411466 4.176712 1.703651 57 1 0 -2.091151 4.957749 2.074381 58 1 0 -1.929823 3.206831 1.764354 59 1 0 -0.521013 4.160827 2.353097 60 6 0 -0.282728 5.861950 0.217026 61 1 0 -0.938639 6.650670 0.615970 62 1 0 0.629190 5.814567 0.832799 63 1 0 -0.006197 6.135165 -0.813390 64 6 0 -2.287258 4.573371 -0.634637 65 1 0 -2.990495 5.312646 -0.221207 66 1 0 -2.028058 4.884348 -1.659228 67 1 0 -2.777324 3.587494 -0.667706 68 6 0 3.506498 0.593303 -0.218181 69 6 0 4.374881 -0.518177 -0.126715 70 1 0 3.940753 -1.525905 -0.083350 71 6 0 5.764180 -0.369217 -0.082945 72 1 0 6.409301 -1.249815 -0.013950 73 6 0 6.329047 0.914803 -0.124369 74 1 0 7.414926 1.039313 -0.091485 75 6 0 5.493258 2.033438 -0.203108 76 1 0 5.924499 3.038335 -0.228238 77 6 0 4.099406 1.869179 -0.246895 78 1 0 3.467637 2.762936 -0.298969 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0864158 0.0813037 0.0669857 Standard basis: def2TZVPP (5D, 7F) There are 2081 symmetry adapted cartesian basis functions of A symmetry. There are 1832 symmetry adapted basis functions of A symmetry. 1832 basis functions, 2803 primitive gaussians, 2081 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6838.9316953628 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 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= 78. 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= 232903 NPrTT= 650294 LenC2= 180339 LenP2D= 345928. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 110 by ecpmxn. NBasis= 1832 RedAO= T EigKep= 6.39D-06 NBF= 1832 NBsUse= 1832 1.00D-06 EigRej= -1.00D+00 NBFU= 1832 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000072 0.000013 0.000047 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= 71736300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 484. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 2241 658. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 484. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 4211 2435. Error on total polarization charges = 0.02421 SCF Done: E(RMN15L) = -4506.15110121 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 232903 NPrTT= 650294 LenC2= 180339 LenP2D= 345928. 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 -0.000036156 0.000022078 0.000006212 2 16 0.000035351 0.000009583 -0.000009246 3 16 -0.000021381 -0.000007507 -0.000001117 4 16 0.000021656 0.000006827 0.000019630 5 16 -0.000014097 -0.000025397 -0.000006427 6 7 -0.000003529 -0.000002574 -0.000005335 7 7 0.000015552 -0.000000553 -0.000000522 8 7 0.000011936 -0.000005715 -0.000021713 9 7 -0.000013825 0.000021213 0.000012472 10 7 0.000006561 0.000004530 -0.000019017 11 7 -0.000008007 -0.000027583 0.000000067 12 5 -0.000005965 0.000008135 0.000009599 13 6 0.000018833 -0.000001335 -0.000002577 14 6 0.000002520 0.000000134 -0.000009395 15 1 0.000001173 -0.000001748 0.000003425 16 6 -0.000008189 0.000001992 0.000003327 17 1 0.000000196 -0.000004489 -0.000000396 18 6 -0.000001725 0.000002047 0.000004739 19 6 -0.000004276 0.000009942 0.000010307 20 1 0.000001152 -0.000002117 -0.000005938 21 1 -0.000000614 -0.000003773 -0.000002964 22 1 0.000004024 -0.000002285 0.000000049 23 6 0.000003645 -0.000002230 -0.000000072 24 1 0.000000680 -0.000000554 0.000001889 25 1 0.000000366 -0.000004990 -0.000001079 26 1 -0.000003257 -0.000004963 0.000001955 27 6 -0.000004479 -0.000012276 -0.000002797 28 1 -0.000000312 -0.000000765 -0.000004943 29 1 0.000001283 0.000001317 0.000001167 30 1 -0.000001546 0.000000826 0.000002719 31 6 0.000004943 -0.000015769 -0.000011549 32 6 -0.000009936 0.000009240 0.000016614 33 1 -0.000002710 0.000001071 -0.000004274 34 6 0.000018929 -0.000001487 -0.000005530 35 1 -0.000006262 0.000004021 -0.000002152 36 6 0.000011433 -0.000007016 0.000001292 37 6 0.000008292 -0.000008991 0.000005222 38 1 0.000002788 0.000003891 -0.000002449 39 1 0.000001291 0.000001351 0.000000566 40 1 -0.000000186 0.000001723 -0.000004117 41 6 0.000009025 0.000006404 0.000008507 42 1 0.000001021 0.000000155 0.000000094 43 1 -0.000005328 -0.000000555 -0.000006360 44 1 0.000000031 0.000003160 0.000002531 45 6 -0.000008752 -0.000007062 -0.000012858 46 1 0.000003918 0.000005179 -0.000007150 47 1 0.000001019 0.000003183 0.000004331 48 1 -0.000000037 0.000003605 0.000003245 49 6 0.000000423 0.000016255 0.000004795 50 1 -0.000000581 -0.000012086 0.000003833 51 6 0.000003086 -0.000004867 0.000020900 52 1 -0.000003256 0.000001842 0.000000821 53 6 -0.000005862 0.000007481 -0.000010797 54 1 -0.000000065 0.000004798 0.000002669 55 6 0.000006546 0.000006607 -0.000002708 56 6 -0.000000120 -0.000008533 -0.000005704 57 1 0.000001031 -0.000004673 0.000003767 58 1 -0.000004249 0.000001233 -0.000003759 59 1 0.000002376 0.000002810 0.000001180 60 6 -0.000008396 -0.000003812 0.000008434 61 1 0.000000504 -0.000000158 0.000001150 62 1 -0.000001201 0.000000270 0.000001208 63 1 -0.000000634 -0.000000416 -0.000001196 64 6 -0.000001031 0.000002678 -0.000010315 65 1 -0.000000825 -0.000003534 0.000000314 66 1 -0.000002764 0.000003731 0.000004567 67 1 0.000007891 -0.000004212 0.000008476 68 6 0.000002928 -0.000003422 0.000007144 69 6 0.000000762 0.000002080 0.000003512 70 1 -0.000000305 0.000003275 -0.000002969 71 6 -0.000000908 0.000003529 0.000003158 72 1 -0.000002718 0.000002144 -0.000001083 73 6 -0.000000571 0.000004772 0.000001128 74 1 -0.000003359 0.000000351 0.000000839 75 6 -0.000004912 0.000004383 -0.000005528 76 1 -0.000003729 0.000000390 0.000001430 77 6 -0.000006055 -0.000002219 -0.000000878 78 1 -0.000001055 -0.000000574 -0.000004370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036156 RMS 0.000007929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023041 RMS 0.000004199 Search for a local minimum. Step number 24 out of a maximum of 468 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.81D-08 DEPred=-6.45D-08 R= 2.81D-01 Trust test= 2.81D-01 RLast= 4.97D-03 DXMaxT set to 1.26D-01 ITU= 0 -1 -1 1 1 1 1 0 1 1 1 1 -1 1 -1 1 0 0 1 -1 ITU= 0 0 1 0 Eigenvalues --- 0.00269 0.00293 0.00334 0.00373 0.00382 Eigenvalues --- 0.00413 0.00453 0.00505 0.00534 0.00576 Eigenvalues --- 0.00660 0.00721 0.00927 0.01007 0.01240 Eigenvalues --- 0.01378 0.01497 0.01539 0.01566 0.01751 Eigenvalues --- 0.01959 0.01974 0.02103 0.02160 0.02220 Eigenvalues --- 0.02243 0.02247 0.02277 0.02284 0.02302 Eigenvalues --- 0.02334 0.02454 0.02460 0.02480 0.02516 Eigenvalues --- 0.02556 0.02594 0.02611 0.02617 0.02767 Eigenvalues --- 0.03082 0.03424 0.03549 0.03936 0.04130 Eigenvalues --- 0.04339 0.04665 0.04812 0.04943 0.05198 Eigenvalues --- 0.05323 0.05393 0.05426 0.05483 0.05524 Eigenvalues --- 0.05532 0.05548 0.05572 0.05595 0.05635 Eigenvalues --- 0.05699 0.05734 0.05775 0.05794 0.05814 Eigenvalues --- 0.05847 0.05863 0.05880 0.05944 0.05967 Eigenvalues --- 0.06051 0.06142 0.06319 0.06582 0.06752 Eigenvalues --- 0.07360 0.08530 0.09532 0.10950 0.12205 Eigenvalues --- 0.13147 0.13334 0.13748 0.14855 0.15065 Eigenvalues --- 0.15193 0.15405 0.15635 0.15735 0.15828 Eigenvalues --- 0.15855 0.15907 0.15951 0.15977 0.15992 Eigenvalues --- 0.15996 0.15997 0.15998 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 0.16001 0.16006 Eigenvalues --- 0.16010 0.16015 0.16032 0.16049 0.16098 Eigenvalues --- 0.16142 0.16171 0.16188 0.16315 0.16437 Eigenvalues --- 0.16701 0.16895 0.17303 0.17751 0.18781 Eigenvalues --- 0.19967 0.21606 0.22006 0.22033 0.22145 Eigenvalues --- 0.22701 0.22936 0.23087 0.23124 0.23483 Eigenvalues --- 0.23630 0.24119 0.24495 0.25011 0.25396 Eigenvalues --- 0.25613 0.26287 0.26502 0.27197 0.28253 Eigenvalues --- 0.28689 0.29128 0.29257 0.29496 0.29686 Eigenvalues --- 0.30004 0.30071 0.30164 0.30435 0.30704 Eigenvalues --- 0.30904 0.31364 0.31940 0.32945 0.33852 Eigenvalues --- 0.36322 0.38540 0.40435 0.41246 0.42179 Eigenvalues --- 0.42716 0.44345 0.44403 0.45877 0.46679 Eigenvalues --- 0.46815 0.47470 0.48061 0.48380 0.49277 Eigenvalues --- 0.49384 0.50263 0.50578 0.51008 0.51208 Eigenvalues --- 0.51239 0.51272 0.51304 0.51311 0.51328 Eigenvalues --- 0.51336 0.51350 0.51357 0.51377 0.51384 Eigenvalues --- 0.51388 0.51404 0.51406 0.51422 0.51442 Eigenvalues --- 0.51463 0.51471 0.51491 0.51511 0.51547 Eigenvalues --- 0.51616 0.51711 0.51742 0.52107 0.52942 Eigenvalues --- 0.53529 0.56091 0.56610 0.56899 0.57491 Eigenvalues --- 0.57589 0.57609 0.57632 0.57668 0.57676 Eigenvalues --- 0.57692 0.57705 0.57728 0.57781 0.57849 Eigenvalues --- 0.58072 0.58916 0.81507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.42469963D-07. 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. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.55819 0.44181 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034090 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22903 0.00001 0.00006 0.00000 0.00006 4.22909 R2 4.24744 0.00000 -0.00003 0.00000 -0.00003 4.24741 R3 3.61026 -0.00001 0.00004 0.00000 0.00004 3.61030 R4 3.56433 -0.00000 -0.00002 0.00000 -0.00002 3.56431 R5 3.88149 0.00002 0.00005 0.00000 0.00005 3.88154 R6 3.85608 -0.00001 0.00001 0.00000 0.00001 3.85609 R7 3.92343 -0.00002 -0.00005 0.00000 -0.00005 3.92338 R8 2.95051 -0.00001 0.00000 0.00000 0.00000 2.95052 R9 2.59116 -0.00000 -0.00001 0.00000 -0.00001 2.59115 R10 2.62810 -0.00000 -0.00001 0.00000 -0.00001 2.62809 R11 2.58354 -0.00001 0.00002 0.00000 0.00002 2.58356 R12 2.63997 0.00000 -0.00001 0.00000 -0.00001 2.63996 R13 2.83359 0.00000 0.00000 0.00000 0.00000 2.83359 R14 2.95135 -0.00000 -0.00000 0.00000 -0.00000 2.95135 R15 2.57639 0.00000 -0.00001 0.00000 -0.00001 2.57638 R16 2.62489 -0.00001 -0.00000 0.00000 -0.00000 2.62489 R17 2.57578 -0.00002 -0.00002 0.00000 -0.00002 2.57575 R18 2.63930 0.00001 0.00001 0.00000 0.00001 2.63931 R19 2.82914 0.00001 -0.00000 0.00000 -0.00000 2.82913 R20 2.99015 -0.00000 -0.00001 0.00000 -0.00001 2.99014 R21 2.52284 -0.00000 -0.00001 0.00000 -0.00001 2.52283 R22 2.61116 -0.00001 -0.00001 0.00000 -0.00001 2.61114 R23 2.53948 0.00000 0.00000 0.00000 0.00000 2.53949 R24 2.62011 -0.00000 0.00001 0.00000 0.00001 2.62011 R25 2.83127 -0.00001 -0.00001 0.00000 -0.00001 2.83126 R26 3.06716 -0.00000 0.00002 0.00000 0.00002 3.06718 R27 2.05116 -0.00000 -0.00001 0.00000 -0.00001 2.05115 R28 2.56434 0.00000 -0.00000 0.00000 -0.00000 2.56433 R29 2.04844 -0.00000 -0.00001 0.00000 -0.00001 2.04843 R30 2.89483 -0.00001 -0.00000 0.00000 -0.00000 2.89482 R31 2.90318 -0.00000 -0.00001 0.00000 -0.00001 2.90318 R32 2.91855 -0.00001 -0.00003 0.00000 -0.00003 2.91852 R33 2.08133 -0.00001 -0.00000 0.00000 -0.00000 2.08132 R34 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 R35 2.08459 0.00000 0.00000 0.00000 0.00000 2.08460 R36 2.08214 0.00000 -0.00000 0.00000 -0.00000 2.08214 R37 2.08436 -0.00000 0.00000 0.00000 0.00000 2.08436 R38 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 R39 2.08014 -0.00000 -0.00000 0.00000 -0.00000 2.08014 R40 2.08236 0.00000 0.00000 0.00000 0.00000 2.08237 R41 2.07893 0.00000 -0.00001 0.00000 -0.00001 2.07892 R42 2.05168 -0.00000 -0.00001 0.00000 -0.00001 2.05167 R43 2.56874 0.00000 -0.00001 0.00000 -0.00001 2.56873 R44 2.04925 -0.00001 -0.00001 0.00000 -0.00001 2.04925 R45 2.89756 -0.00000 -0.00000 0.00000 -0.00000 2.89756 R46 2.90580 -0.00001 -0.00001 0.00000 -0.00001 2.90580 R47 2.91305 -0.00002 -0.00003 0.00000 -0.00003 2.91302 R48 2.08225 -0.00000 -0.00000 0.00000 -0.00000 2.08225 R49 2.07927 0.00000 -0.00000 0.00000 -0.00000 2.07927 R50 2.07601 0.00000 -0.00000 0.00000 -0.00000 2.07601 R51 2.08168 0.00000 -0.00000 0.00000 -0.00000 2.08167 R52 2.08081 0.00001 0.00001 0.00000 0.00001 2.08082 R53 2.08276 -0.00000 -0.00001 0.00000 -0.00001 2.08275 R54 2.08044 -0.00001 -0.00001 0.00000 -0.00001 2.08043 R55 2.07975 -0.00000 0.00000 0.00000 0.00000 2.07975 R56 2.08357 0.00000 0.00001 0.00000 0.00001 2.08358 R57 2.05240 -0.00000 -0.00001 0.00000 -0.00001 2.05239 R58 2.05444 -0.00000 -0.00001 0.00000 -0.00001 2.05444 R59 2.58038 0.00001 -0.00001 0.00000 -0.00001 2.58037 R60 2.04938 -0.00000 -0.00001 0.00000 -0.00001 2.04937 R61 2.89430 -0.00001 -0.00001 0.00000 -0.00001 2.89429 R62 2.90478 -0.00001 -0.00000 0.00000 -0.00000 2.90478 R63 2.90562 -0.00000 -0.00001 0.00000 -0.00001 2.90560 R64 2.07821 -0.00000 -0.00000 0.00000 -0.00000 2.07821 R65 2.08132 -0.00000 -0.00000 0.00000 -0.00000 2.08131 R66 2.08294 0.00001 -0.00000 0.00000 -0.00000 2.08294 R67 2.07995 -0.00000 -0.00000 0.00000 -0.00000 2.07995 R68 2.08129 0.00000 -0.00000 0.00000 -0.00000 2.08129 R69 2.08117 0.00000 0.00000 0.00000 0.00000 2.08117 R70 2.08041 0.00000 0.00000 0.00000 0.00000 2.08041 R71 2.08186 -0.00001 -0.00001 0.00000 -0.00001 2.08185 R72 2.08146 0.00001 0.00000 0.00000 0.00000 2.08146 R73 2.67103 0.00000 0.00000 0.00000 0.00000 2.67104 R74 2.65923 0.00000 -0.00001 0.00000 -0.00001 2.65922 R75 2.07514 -0.00000 -0.00001 0.00000 -0.00001 2.07513 R76 2.64174 0.00000 -0.00001 0.00000 -0.00001 2.64172 R77 2.06698 -0.00000 -0.00001 0.00000 -0.00001 2.06697 R78 2.65202 0.00000 -0.00000 0.00000 -0.00000 2.65201 R79 2.06639 -0.00000 -0.00001 0.00000 -0.00001 2.06639 R80 2.64297 0.00000 -0.00001 0.00000 -0.00001 2.64296 R81 2.06700 -0.00000 -0.00001 0.00000 -0.00001 2.06699 R82 2.65352 0.00000 -0.00000 0.00000 -0.00000 2.65351 R83 2.07065 0.00000 -0.00000 0.00000 -0.00000 2.07064 A1 1.66938 -0.00000 0.00003 0.00000 0.00003 1.66941 A2 2.73380 -0.00001 -0.00016 0.00000 -0.00016 2.73363 A3 1.52246 -0.00000 -0.00013 0.00000 -0.00013 1.52233 A4 1.56571 0.00001 0.00021 0.00000 0.00021 1.56592 A5 1.53189 -0.00000 -0.00004 0.00000 -0.00004 1.53185 A6 1.80518 -0.00000 0.00005 0.00000 0.00005 1.80524 A7 1.73609 -0.00000 -0.00003 0.00000 -0.00003 1.73606 A8 1.75125 0.00001 0.00003 0.00000 0.00003 1.75127 A9 1.88699 0.00000 -0.00004 0.00000 -0.00004 1.88695 A10 2.15938 0.00000 0.00005 0.00000 0.00005 2.15943 A11 2.19051 -0.00001 -0.00004 0.00000 -0.00004 2.19047 A12 1.91710 0.00000 0.00001 0.00000 0.00001 1.91711 A13 1.91585 -0.00000 0.00000 0.00000 0.00000 1.91586 A14 2.24883 -0.00000 -0.00000 0.00000 -0.00000 2.24883 A15 2.10918 0.00000 0.00001 0.00000 0.00001 2.10919 A16 2.12554 -0.00001 -0.00000 0.00000 -0.00000 2.12554 A17 2.24034 0.00001 0.00001 0.00000 0.00001 2.24035 A18 1.91729 -0.00000 -0.00001 0.00000 -0.00001 1.91728 A19 1.91199 0.00000 0.00000 0.00000 0.00000 1.91200 A20 2.25208 -0.00001 -0.00001 0.00000 -0.00001 2.25207 A21 2.11831 0.00001 0.00001 0.00000 0.00001 2.11832 A22 2.24604 -0.00001 -0.00003 0.00000 -0.00003 2.24601 A23 2.15723 0.00000 0.00002 0.00000 0.00002 2.15726 A24 1.87973 0.00000 0.00001 0.00000 0.00001 1.87974 A25 1.88361 -0.00000 0.00000 0.00000 0.00000 1.88361 A26 2.23079 -0.00000 0.00001 0.00000 0.00001 2.23079 A27 2.16872 0.00000 -0.00000 0.00000 -0.00000 2.16872 A28 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A29 1.91125 -0.00000 -0.00001 0.00000 -0.00001 1.91124 A30 1.93011 -0.00000 -0.00001 0.00000 -0.00001 1.93010 A31 1.86519 -0.00001 0.00002 0.00000 0.00002 1.86521 A32 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A33 1.93310 0.00000 -0.00000 0.00000 -0.00000 1.93309 A34 1.96003 -0.00000 0.00000 0.00000 0.00000 1.96003 A35 2.44645 0.00000 0.00001 0.00000 0.00001 2.44646 A36 1.84586 0.00000 -0.00001 0.00000 -0.00001 1.84584 A37 2.13118 0.00000 -0.00002 0.00000 -0.00002 2.13117 A38 1.87354 -0.00000 -0.00000 0.00000 -0.00000 1.87354 A39 2.27828 0.00000 0.00002 0.00000 0.00002 2.27830 A40 1.87002 -0.00000 -0.00000 0.00000 -0.00000 1.87002 A41 2.13314 -0.00000 0.00000 0.00000 0.00000 2.13314 A42 2.27991 0.00000 -0.00000 0.00000 -0.00000 2.27990 A43 1.92967 0.00000 0.00002 0.00000 0.00002 1.92969 A44 1.91148 0.00000 -0.00001 0.00000 -0.00001 1.91147 A45 1.88573 0.00000 0.00001 0.00000 0.00001 1.88573 A46 1.95072 -0.00000 -0.00000 0.00000 -0.00000 1.95072 A47 1.87538 -0.00000 -0.00002 0.00000 -0.00002 1.87536 A48 1.90936 0.00000 0.00002 0.00000 0.00002 1.90938 A49 1.88117 0.00000 0.00000 0.00000 0.00000 1.88117 A50 1.96837 -0.00000 0.00000 0.00000 0.00000 1.96838 A51 1.91807 0.00000 0.00001 0.00000 0.00001 1.91808 A52 1.89755 -0.00000 -0.00000 0.00000 -0.00000 1.89755 A53 1.89430 -0.00000 0.00001 0.00000 0.00001 1.89431 A54 1.90289 -0.00000 -0.00002 0.00000 -0.00002 1.90287 A55 1.90432 -0.00000 0.00000 0.00000 0.00000 1.90433 A56 1.92567 -0.00000 0.00001 0.00000 0.00001 1.92568 A57 1.93881 0.00000 -0.00000 0.00000 -0.00000 1.93881 A58 1.88765 0.00000 0.00000 0.00000 0.00000 1.88765 A59 1.90220 -0.00000 -0.00001 0.00000 -0.00001 1.90218 A60 1.90432 -0.00000 -0.00000 0.00000 -0.00000 1.90432 A61 1.89002 -0.00000 -0.00002 0.00000 -0.00002 1.89000 A62 1.93135 0.00000 0.00000 0.00000 0.00000 1.93135 A63 1.96308 0.00000 0.00003 0.00000 0.00003 1.96311 A64 1.89656 0.00000 -0.00000 0.00000 -0.00000 1.89656 A65 1.87793 -0.00000 -0.00001 0.00000 -0.00001 1.87792 A66 1.90307 -0.00000 -0.00000 0.00000 -0.00000 1.90306 A67 2.04502 0.00001 0.00002 0.00000 0.00002 2.04505 A68 2.37456 -0.00001 -0.00003 0.00000 -0.00003 2.37453 A69 1.85432 0.00000 0.00001 0.00000 0.00001 1.85433 A70 2.13285 -0.00000 -0.00002 0.00000 -0.00002 2.13283 A71 1.87108 0.00000 0.00001 0.00000 0.00001 1.87109 A72 2.27917 0.00000 0.00002 0.00000 0.00002 2.27918 A73 1.86926 -0.00001 -0.00001 0.00000 -0.00001 1.86926 A74 2.13317 0.00000 -0.00001 0.00000 -0.00001 2.13316 A75 2.28071 0.00000 0.00002 0.00000 0.00002 2.28072 A76 1.95005 0.00000 0.00003 0.00000 0.00003 1.95008 A77 1.89394 0.00000 -0.00001 0.00000 -0.00001 1.89393 A78 1.88175 0.00000 -0.00002 0.00000 -0.00002 1.88173 A79 1.91950 -0.00000 -0.00005 0.00000 -0.00005 1.91945 A80 1.89025 -0.00000 0.00000 0.00000 0.00000 1.89025 A81 1.92826 0.00000 0.00004 0.00000 0.00004 1.92830 A82 1.87188 0.00000 -0.00001 0.00000 -0.00001 1.87187 A83 1.93913 -0.00000 0.00004 0.00000 0.00004 1.93918 A84 1.96077 -0.00000 -0.00002 0.00000 -0.00002 1.96076 A85 1.89178 -0.00000 -0.00001 0.00000 -0.00001 1.89177 A86 1.89626 0.00000 0.00002 0.00000 0.00002 1.89628 A87 1.90220 -0.00000 -0.00002 0.00000 -0.00002 1.90217 A88 1.90481 -0.00000 -0.00000 0.00000 -0.00000 1.90481 A89 1.92023 -0.00000 -0.00003 0.00000 -0.00003 1.92020 A90 1.94198 -0.00000 0.00003 0.00000 0.00003 1.94201 A91 1.90275 -0.00000 -0.00001 0.00000 -0.00001 1.90275 A92 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A93 1.90534 0.00000 0.00000 0.00000 0.00000 1.90535 A94 1.89925 -0.00000 -0.00000 0.00000 -0.00000 1.89924 A95 1.95882 0.00001 0.00002 0.00000 0.00002 1.95884 A96 1.92498 -0.00000 -0.00001 0.00000 -0.00001 1.92497 A97 1.88328 -0.00000 0.00000 0.00000 0.00000 1.88328 A98 1.89612 0.00000 0.00001 0.00000 0.00001 1.89612 A99 1.90001 -0.00000 -0.00001 0.00000 -0.00001 1.89999 A100 1.91458 -0.00000 -0.00001 0.00000 -0.00001 1.91457 A101 2.17355 -0.00000 0.00000 0.00000 0.00000 2.17356 A102 2.19455 0.00000 -0.00000 0.00000 -0.00000 2.19455 A103 2.11387 -0.00000 -0.00002 0.00000 -0.00002 2.11385 A104 1.88350 -0.00000 0.00000 0.00000 0.00000 1.88350 A105 2.28575 0.00000 0.00002 0.00000 0.00002 2.28577 A106 1.86326 -0.00000 -0.00000 0.00000 -0.00000 1.86325 A107 2.12779 0.00000 -0.00001 0.00000 -0.00001 2.12778 A108 2.29213 0.00000 0.00001 0.00000 0.00001 2.29215 A109 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A110 1.88274 0.00000 0.00000 0.00000 0.00000 1.88274 A111 1.88225 -0.00001 0.00000 0.00000 0.00000 1.88226 A112 1.92102 -0.00001 -0.00001 0.00000 -0.00001 1.92101 A113 1.93597 0.00000 -0.00000 0.00000 -0.00000 1.93597 A114 1.93345 0.00000 -0.00000 0.00000 -0.00000 1.93345 A115 1.88391 0.00000 -0.00001 0.00000 -0.00001 1.88390 A116 1.94582 0.00001 0.00003 0.00000 0.00003 1.94585 A117 1.94068 -0.00000 -0.00000 0.00000 -0.00000 1.94068 A118 1.89225 -0.00000 -0.00001 0.00000 -0.00001 1.89225 A119 1.88693 0.00000 -0.00000 0.00000 -0.00000 1.88693 A120 1.91245 -0.00000 -0.00001 0.00000 -0.00001 1.91245 A121 1.89800 0.00000 0.00002 0.00000 0.00002 1.89802 A122 1.93220 -0.00000 -0.00001 0.00000 -0.00001 1.93219 A123 1.94458 0.00000 -0.00000 0.00000 -0.00000 1.94457 A124 1.89821 -0.00000 -0.00000 0.00000 -0.00000 1.89821 A125 1.88703 -0.00000 0.00001 0.00000 0.00001 1.88704 A126 1.90274 -0.00000 -0.00001 0.00000 -0.00001 1.90273 A127 1.89934 0.00001 -0.00001 0.00000 -0.00001 1.89934 A128 1.93771 -0.00000 0.00002 0.00000 0.00002 1.93773 A129 1.92846 -0.00001 0.00002 0.00000 0.00002 1.92848 A130 1.88599 0.00000 -0.00001 0.00000 -0.00001 1.88597 A131 1.90510 0.00000 -0.00002 0.00000 -0.00002 1.90508 A132 1.90648 0.00000 -0.00000 0.00000 -0.00000 1.90648 A133 2.06874 0.00001 -0.00003 0.00000 -0.00003 2.06871 A134 2.16881 -0.00001 0.00004 0.00000 0.00004 2.16884 A135 2.04366 0.00000 -0.00001 0.00000 -0.00001 2.04365 A136 2.07294 0.00000 -0.00000 0.00000 -0.00000 2.07293 A137 2.12799 -0.00000 0.00001 0.00000 0.00001 2.12800 A138 2.08224 -0.00000 -0.00001 0.00000 -0.00001 2.08224 A139 2.09710 0.00000 0.00001 0.00000 0.00001 2.09711 A140 2.09045 -0.00000 -0.00001 0.00000 -0.00001 2.09044 A141 2.09563 -0.00000 -0.00000 0.00000 -0.00000 2.09563 A142 2.09785 -0.00000 -0.00001 0.00000 -0.00001 2.09785 A143 2.08624 0.00000 0.00000 0.00000 0.00000 2.08625 A144 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A145 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A146 2.09600 -0.00000 0.00000 0.00000 0.00000 2.09600 A147 2.09221 -0.00000 -0.00000 0.00000 -0.00000 2.09221 A148 2.12194 -0.00000 -0.00000 0.00000 -0.00000 2.12194 A149 2.09161 0.00000 0.00001 0.00000 0.00001 2.09161 A150 2.06962 -0.00000 -0.00000 0.00000 -0.00000 2.06962 A151 3.19184 -0.00000 -0.00010 0.00000 -0.00010 3.19174 A152 3.14760 0.00001 0.00022 0.00000 0.00022 3.14782 D1 -0.54978 0.00001 0.00024 0.00000 0.00024 -0.54954 D2 -2.33833 -0.00001 -0.00029 0.00000 -0.00029 -2.33862 D3 2.58580 -0.00001 0.00002 0.00000 0.00002 2.58582 D4 -0.02895 -0.00000 -0.00028 0.00000 -0.00028 -0.02923 D5 2.71502 -0.00001 -0.00039 0.00000 -0.00039 2.71463 D6 -0.26039 0.00001 0.00028 0.00000 0.00028 -0.26011 D7 2.56402 0.00001 0.00029 0.00000 0.00029 2.56430 D8 -2.06983 -0.00001 -0.00022 0.00000 -0.00022 -2.07006 D9 0.75457 -0.00001 -0.00022 0.00000 -0.00022 0.75435 D10 1.09676 -0.00000 -0.00005 0.00000 -0.00005 1.09671 D11 -2.36202 -0.00000 -0.00005 0.00000 -0.00005 -2.36206 D12 1.77591 -0.00001 -0.00026 0.00000 -0.00026 1.77564 D13 -1.19576 -0.00001 -0.00028 0.00000 -0.00028 -1.19604 D14 -0.96720 -0.00000 -0.00013 0.00000 -0.00013 -0.96733 D15 2.34432 -0.00000 -0.00015 0.00000 -0.00015 2.34417 D16 0.96496 -0.00001 -0.00016 0.00000 -0.00016 0.96480 D17 -0.95285 0.00000 -0.00006 0.00000 -0.00006 -0.95291 D18 0.59579 0.00000 0.00025 0.00000 0.00025 0.59604 D19 -0.55223 -0.00000 0.00001 0.00000 0.00001 -0.55222 D20 1.46730 -0.00001 0.00003 0.00000 0.00003 1.46734 D21 -2.68091 -0.00000 0.00002 0.00000 0.00002 -2.68090 D22 2.37715 -0.00000 0.00014 0.00000 0.00014 2.37729 D23 -1.88650 -0.00001 0.00016 0.00000 0.00016 -1.88634 D24 0.24847 -0.00001 0.00014 0.00000 0.00014 0.24861 D25 -0.45358 -0.00000 0.00007 0.00000 0.00007 -0.45351 D26 2.89711 -0.00000 0.00006 0.00000 0.00006 2.89717 D27 2.87132 -0.00000 -0.00003 0.00000 -0.00003 2.87129 D28 -0.06118 -0.00000 -0.00004 0.00000 -0.00004 -0.06122 D29 0.20327 -0.00000 -0.00017 0.00000 -0.00017 0.20310 D30 -2.92001 0.00000 -0.00008 0.00000 -0.00008 -2.92009 D31 -3.12566 -0.00000 -0.00005 0.00000 -0.00005 -3.12571 D32 0.03425 0.00000 0.00004 0.00000 0.00004 0.03429 D33 -2.77172 0.00000 0.00002 0.00000 0.00002 -2.77170 D34 0.06535 0.00000 0.00003 0.00000 0.00003 0.06538 D35 0.51756 -0.00000 -0.00004 0.00000 -0.00004 0.51752 D36 -2.92856 -0.00000 -0.00003 0.00000 -0.00003 -2.92859 D37 -0.04566 -0.00000 -0.00000 0.00000 -0.00000 -0.04567 D38 3.11068 0.00000 0.00001 0.00000 0.00001 3.11069 D39 2.96205 0.00000 0.00005 0.00000 0.00005 2.96210 D40 -0.16479 0.00000 0.00006 0.00000 0.00006 -0.16473 D41 0.18270 0.00000 0.00008 0.00000 0.00008 0.18279 D42 -1.97432 0.00000 0.00009 0.00000 0.00009 -1.97423 D43 2.23045 0.00000 0.00007 0.00000 0.00007 2.23052 D44 -2.79689 -0.00000 0.00002 0.00000 0.00002 -2.79687 D45 1.32927 -0.00000 0.00002 0.00000 0.00002 1.32930 D46 -0.74915 -0.00000 0.00001 0.00000 0.00001 -0.74914 D47 0.72919 0.00000 -0.00019 0.00000 -0.00019 0.72900 D48 -1.32059 0.00000 -0.00019 0.00000 -0.00019 -1.32078 D49 2.84722 0.00000 -0.00020 0.00000 -0.00020 2.84702 D50 -2.41815 0.00000 0.00015 0.00000 0.00015 -2.41800 D51 1.81525 0.00000 0.00015 0.00000 0.00015 1.81541 D52 -0.30012 0.00000 0.00014 0.00000 0.00014 -0.29998 D53 0.15653 -0.00000 0.00024 0.00000 0.00024 0.15678 D54 -3.10761 -0.00000 0.00025 0.00000 0.00025 -3.10736 D55 -2.98027 -0.00000 -0.00004 0.00000 -0.00004 -2.98031 D56 0.03877 -0.00000 -0.00003 0.00000 -0.00003 0.03874 D57 -0.01010 -0.00000 -0.00033 0.00000 -0.00033 -0.01043 D58 3.11911 0.00000 -0.00028 0.00000 -0.00028 3.11882 D59 3.12629 -0.00000 -0.00002 0.00000 -0.00002 3.12628 D60 -0.02768 0.00000 0.00003 0.00000 0.00003 -0.02765 D61 2.94891 0.00000 0.00005 0.00000 0.00005 2.94896 D62 -0.03532 0.00000 0.00003 0.00000 0.00003 -0.03529 D63 -0.23595 0.00001 0.00010 0.00000 0.00010 -0.23586 D64 3.06300 0.00000 0.00008 0.00000 0.00008 3.06307 D65 0.01886 0.00000 -0.00001 0.00000 -0.00001 0.01885 D66 -3.13223 0.00000 -0.00000 0.00000 -0.00000 -3.13224 D67 -3.08336 -0.00000 -0.00006 0.00000 -0.00006 -3.08342 D68 0.04873 -0.00000 -0.00005 0.00000 -0.00005 0.04868 D69 -0.08256 0.00000 0.00021 0.00000 0.00021 -0.08235 D70 2.03667 -0.00000 0.00016 0.00000 0.00016 2.03684 D71 -2.15764 0.00000 0.00020 0.00000 0.00020 -2.15744 D72 3.01126 0.00000 0.00027 0.00000 0.00027 3.01153 D73 -1.15268 0.00000 0.00022 0.00000 0.00022 -1.15247 D74 0.93618 0.00000 0.00025 0.00000 0.00025 0.93644 D75 0.15237 -0.00001 -0.00008 0.00000 -0.00008 0.15229 D76 2.17811 -0.00001 -0.00007 0.00000 -0.00007 2.17803 D77 -1.98081 -0.00001 -0.00006 0.00000 -0.00006 -1.98087 D78 -3.01235 -0.00000 0.00002 0.00000 0.00002 -3.01233 D79 -0.98661 -0.00000 0.00003 0.00000 0.00003 -0.98659 D80 1.13765 -0.00000 0.00004 0.00000 0.00004 1.13769 D81 3.10724 0.00000 0.00011 0.00000 0.00011 3.10735 D82 -0.06675 -0.00000 -0.00001 0.00000 -0.00001 -0.06676 D83 -0.01413 -0.00000 0.00003 0.00000 0.00003 -0.01411 D84 3.09506 -0.00001 -0.00010 0.00000 -0.00010 3.09497 D85 0.01788 -0.00000 -0.00001 0.00000 -0.00001 0.01787 D86 -3.11263 0.00000 -0.00005 0.00000 -0.00005 -3.11268 D87 3.14052 0.00000 0.00007 0.00000 0.00007 3.14059 D88 0.01001 0.00001 0.00003 0.00000 0.00003 0.01004 D89 0.01276 -0.00000 -0.00007 0.00000 -0.00007 0.01269 D90 -3.09596 0.00000 0.00006 0.00000 0.00006 -3.09590 D91 -3.14128 -0.00000 0.00023 0.00000 0.00023 -3.14105 D92 0.03320 0.00001 0.00035 0.00000 0.00035 0.03355 D93 -0.00623 0.00001 0.00008 0.00000 0.00008 -0.00614 D94 3.13203 0.00000 -0.00001 0.00000 -0.00001 3.13202 D95 -3.13593 0.00000 -0.00020 0.00000 -0.00020 -3.13613 D96 0.00233 0.00000 -0.00030 0.00000 -0.00030 0.00204 D97 0.00757 -0.00000 -0.00044 0.00000 -0.00044 0.00713 D98 2.09575 -0.00001 -0.00045 0.00000 -0.00045 2.09530 D99 -2.09835 -0.00000 -0.00044 0.00000 -0.00044 -2.09879 D100 3.13485 0.00000 -0.00010 0.00000 -0.00010 3.13475 D101 -1.06017 -0.00000 -0.00010 0.00000 -0.00010 -1.06027 D102 1.02893 0.00000 -0.00010 0.00000 -0.00010 1.02882 D103 1.13877 -0.00000 -0.00016 0.00000 -0.00016 1.13861 D104 -1.93317 -0.00000 -0.00012 0.00000 -0.00012 -1.93328 D105 -0.94690 -0.00000 -0.00016 0.00000 -0.00016 -0.94706 D106 2.26435 -0.00000 -0.00011 0.00000 -0.00011 2.26423 D107 -3.02228 -0.00000 -0.00019 0.00000 -0.00019 -3.02247 D108 0.18896 -0.00000 -0.00014 0.00000 -0.00014 0.18882 D109 0.00675 0.00000 -0.00002 0.00000 -0.00002 0.00674 D110 3.13190 -0.00000 -0.00003 0.00000 -0.00003 3.13187 D111 -3.11443 0.00000 0.00008 0.00000 0.00008 -3.11435 D112 0.01072 0.00000 0.00007 0.00000 0.00007 0.01079 D113 3.09727 0.00000 -0.00009 0.00000 -0.00009 3.09718 D114 -1.09119 0.00000 -0.00009 0.00000 -0.00009 -1.09128 D115 1.03590 0.00000 -0.00011 0.00000 -0.00011 1.03580 D116 -1.05172 0.00000 -0.00010 0.00000 -0.00010 -1.05182 D117 1.04300 0.00000 -0.00010 0.00000 -0.00010 1.04290 D118 -3.11309 0.00000 -0.00011 0.00000 -0.00011 -3.11320 D119 1.04316 0.00000 -0.00009 0.00000 -0.00009 1.04307 D120 3.13789 -0.00000 -0.00009 0.00000 -0.00009 3.13779 D121 -1.01820 -0.00000 -0.00011 0.00000 -0.00011 -1.01831 D122 -3.05198 0.00000 -0.00008 0.00000 -0.00008 -3.05206 D123 -0.98048 0.00000 -0.00007 0.00000 -0.00007 -0.98055 D124 1.13375 0.00000 -0.00006 0.00000 -0.00006 1.13368 D125 1.08662 0.00000 -0.00009 0.00000 -0.00009 1.08654 D126 -3.12506 0.00000 -0.00008 0.00000 -0.00008 -3.12513 D127 -1.01083 0.00000 -0.00007 0.00000 -0.00007 -1.01090 D128 -0.98822 0.00000 -0.00007 0.00000 -0.00007 -0.98828 D129 1.08329 0.00000 -0.00006 0.00000 -0.00006 1.08323 D130 -3.08567 0.00000 -0.00005 0.00000 -0.00005 -3.08573 D131 -2.99945 -0.00000 -0.00014 0.00000 -0.00014 -2.99959 D132 -0.92247 -0.00000 -0.00015 0.00000 -0.00015 -0.92262 D133 1.21076 0.00000 -0.00013 0.00000 -0.00013 1.21063 D134 -0.91700 0.00000 -0.00013 0.00000 -0.00013 -0.91713 D135 1.15998 0.00000 -0.00014 0.00000 -0.00014 1.15984 D136 -2.98997 0.00000 -0.00012 0.00000 -0.00012 -2.99009 D137 1.20397 -0.00000 -0.00014 0.00000 -0.00014 1.20384 D138 -3.00223 -0.00000 -0.00015 0.00000 -0.00015 -3.00238 D139 -0.86900 0.00000 -0.00013 0.00000 -0.00013 -0.86913 D140 0.00524 -0.00000 -0.00001 0.00000 -0.00001 0.00523 D141 -3.12575 -0.00000 -0.00002 0.00000 -0.00002 -3.12577 D142 3.13304 0.00000 0.00004 0.00000 0.00004 3.13308 D143 0.00205 0.00000 0.00003 0.00000 0.00003 0.00207 D144 -3.04397 -0.00000 -0.00003 0.00000 -0.00003 -3.04399 D145 -0.97938 -0.00000 -0.00003 0.00000 -0.00003 -0.97941 D146 1.15676 -0.00000 -0.00003 0.00000 -0.00003 1.15673 D147 1.13484 -0.00000 -0.00001 0.00000 -0.00001 1.13483 D148 -3.08376 -0.00000 -0.00000 0.00000 -0.00000 -3.08376 D149 -0.94762 -0.00000 -0.00001 0.00000 -0.00001 -0.94763 D150 -0.97394 0.00000 -0.00003 0.00000 -0.00003 -0.97396 D151 1.09065 0.00000 -0.00002 0.00000 -0.00002 1.09062 D152 -3.05640 -0.00000 -0.00003 0.00000 -0.00003 -3.05643 D153 3.12232 0.00000 0.00014 0.00000 0.00014 3.12245 D154 -1.07386 0.00000 0.00011 0.00000 0.00011 -1.07375 D155 1.04008 0.00000 0.00011 0.00000 0.00011 1.04019 D156 -1.02298 0.00000 0.00014 0.00000 0.00014 -1.02284 D157 1.06404 0.00000 0.00011 0.00000 0.00011 1.06415 D158 -3.10521 0.00000 0.00012 0.00000 0.00012 -3.10510 D159 1.06278 -0.00000 0.00014 0.00000 0.00014 1.06291 D160 -3.13340 -0.00000 0.00011 0.00000 0.00011 -3.13329 D161 -1.01946 -0.00000 0.00011 0.00000 0.00011 -1.01935 D162 3.10316 0.00000 0.00028 0.00000 0.00028 3.10344 D163 -1.09695 -0.00000 0.00029 0.00000 0.00029 -1.09666 D164 1.02483 0.00000 0.00028 0.00000 0.00028 1.02510 D165 0.99031 0.00000 0.00025 0.00000 0.00025 0.99055 D166 3.07338 -0.00000 0.00026 0.00000 0.00026 3.07364 D167 -1.08803 0.00000 0.00025 0.00000 0.00025 -1.08778 D168 -1.11303 0.00000 0.00028 0.00000 0.00028 -1.11275 D169 0.97005 0.00000 0.00029 0.00000 0.00029 0.97034 D170 3.09182 0.00000 0.00028 0.00000 0.00028 3.09210 D171 -0.00228 -0.00001 -0.00007 0.00000 -0.00007 -0.00235 D172 -3.14011 -0.00000 0.00004 0.00000 0.00004 -3.14007 D173 -3.13131 -0.00000 -0.00012 0.00000 -0.00012 -3.13142 D174 0.01405 0.00000 -0.00001 0.00000 -0.00001 0.01404 D175 -3.12636 0.00000 0.00019 0.00000 0.00019 -3.12616 D176 -1.04994 0.00000 0.00020 0.00000 0.00020 -1.04974 D177 1.08990 0.00000 0.00021 0.00000 0.00021 1.09011 D178 1.09243 0.00000 0.00020 0.00000 0.00020 1.09262 D179 -3.11433 -0.00000 0.00020 0.00000 0.00020 -3.11414 D180 -0.97450 -0.00000 0.00021 0.00000 0.00021 -0.97429 D181 -1.05356 -0.00000 0.00020 0.00000 0.00020 -1.05336 D182 1.02286 -0.00000 0.00020 0.00000 0.00020 1.02306 D183 -3.12049 -0.00000 0.00021 0.00000 0.00021 -3.12028 D184 -3.13864 -0.00000 0.00010 0.00000 0.00010 -3.13854 D185 -1.05419 -0.00000 0.00010 0.00000 0.00010 -1.05409 D186 1.06637 -0.00000 0.00008 0.00000 0.00008 1.06645 D187 -1.05933 0.00000 0.00010 0.00000 0.00010 -1.05923 D188 1.02512 -0.00000 0.00010 0.00000 0.00010 1.02523 D189 -3.13751 -0.00000 0.00008 0.00000 0.00008 -3.13742 D190 1.08815 0.00000 0.00009 0.00000 0.00009 1.08824 D191 -3.11059 0.00000 0.00010 0.00000 0.00010 -3.11049 D192 -0.99003 0.00000 0.00008 0.00000 0.00008 -0.98996 D193 3.09355 -0.00000 0.00003 0.00000 0.00003 3.09358 D194 -1.11603 -0.00000 0.00002 0.00000 0.00002 -1.11602 D195 1.00206 -0.00000 0.00005 0.00000 0.00005 1.00210 D196 1.00586 -0.00000 0.00002 0.00000 0.00002 1.00588 D197 3.07946 -0.00000 0.00001 0.00000 0.00001 3.07947 D198 -1.08564 -0.00001 0.00004 0.00000 0.00004 -1.08560 D199 -1.13294 0.00000 0.00003 0.00000 0.00003 -1.13291 D200 0.94066 0.00000 0.00002 0.00000 0.00002 0.94068 D201 3.05875 -0.00000 0.00005 0.00000 0.00005 3.05880 D202 0.04491 0.00000 0.00002 0.00000 0.00002 0.04493 D203 -3.09058 0.00000 0.00005 0.00000 0.00005 -3.09053 D204 3.12185 0.00000 -0.00002 0.00000 -0.00002 3.12183 D205 -0.01364 0.00000 0.00000 0.00000 0.00000 -0.01364 D206 3.08598 -0.00000 -0.00005 0.00000 -0.00005 3.08593 D207 -0.04954 -0.00000 -0.00003 0.00000 -0.00003 -0.04957 D208 0.01313 -0.00000 -0.00000 0.00000 -0.00000 0.01312 D209 -3.12240 -0.00000 0.00002 0.00000 0.00002 -3.12238 D210 -3.13961 -0.00000 -0.00001 0.00000 -0.00001 -3.13962 D211 0.00483 -0.00000 -0.00001 0.00000 -0.00001 0.00482 D212 0.00811 0.00000 0.00001 0.00000 0.00001 0.00813 D213 -3.13063 0.00000 0.00002 0.00000 0.00002 -3.13062 D214 -3.14061 0.00000 0.00001 0.00000 0.00001 -3.14059 D215 0.00498 -0.00000 0.00001 0.00000 0.00001 0.00499 D216 0.00383 0.00000 0.00001 0.00000 0.00001 0.00385 D217 -3.13376 -0.00000 0.00001 0.00000 0.00001 -3.13375 D218 3.13354 0.00000 -0.00001 0.00000 -0.00001 3.13353 D219 -0.00546 0.00000 -0.00001 0.00000 -0.00001 -0.00546 D220 -0.00405 -0.00000 -0.00001 0.00000 -0.00001 -0.00407 D221 3.14014 -0.00000 -0.00001 0.00000 -0.00001 3.14013 D222 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D223 3.13171 0.00000 -0.00002 0.00000 -0.00002 3.13170 D224 3.14030 0.00000 0.00001 0.00000 0.00001 3.14031 D225 -0.00729 0.00000 -0.00001 0.00000 -0.00001 -0.00730 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001733 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-4.126728D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2379 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2476 -DE/DX = 0.0 ! ! R3 R(1,13) 1.9105 -DE/DX = 0.0 ! ! R4 R(1,31) 1.8862 -DE/DX = 0.0 ! ! R5 R(2,3) 2.054 -DE/DX = 0.0 ! ! R6 R(3,4) 2.0406 -DE/DX = 0.0 ! ! R7 R(4,5) 2.0762 -DE/DX = 0.0 ! ! R8 R(6,12) 1.5613 -DE/DX = 0.0 ! ! R9 R(6,13) 1.3712 -DE/DX = 0.0 ! ! R10 R(6,14) 1.3907 -DE/DX = 0.0 ! ! R11 R(7,13) 1.3672 -DE/DX = 0.0 ! ! R12 R(7,16) 1.397 -DE/DX = 0.0 ! ! R13 R(7,18) 1.4995 -DE/DX = 0.0 ! ! R14 R(8,12) 1.5618 -DE/DX = 0.0 ! ! R15 R(8,31) 1.3634 -DE/DX = 0.0 ! ! R16 R(8,32) 1.389 -DE/DX = 0.0 ! ! R17 R(9,31) 1.363 -DE/DX = 0.0 ! ! R18 R(9,34) 1.3967 -DE/DX = 0.0 ! ! R19 R(9,36) 1.4971 -DE/DX = 0.0 ! ! R20 R(10,12) 1.5823 -DE/DX = 0.0 ! ! R21 R(10,49) 1.335 -DE/DX = 0.0 ! ! R22 R(10,51) 1.3818 -DE/DX = 0.0 ! ! R23 R(11,49) 1.3438 -DE/DX = 0.0 ! ! R24 R(11,53) 1.3865 -DE/DX = 0.0 ! ! R25 R(11,55) 1.4982 -DE/DX = 0.0 ! ! R26 R(12,68) 1.6231 -DE/DX = 0.0 ! ! R27 R(14,15) 1.0854 -DE/DX = 0.0 ! ! R28 R(14,16) 1.357 -DE/DX = 0.0 ! ! R29 R(16,17) 1.084 -DE/DX = 0.0 ! ! R30 R(18,19) 1.5319 -DE/DX = 0.0 ! ! R31 R(18,23) 1.5363 -DE/DX = 0.0 ! ! R32 R(18,27) 1.5444 -DE/DX = 0.0 ! ! R33 R(19,20) 1.1014 -DE/DX = 0.0 ! ! R34 R(19,21) 1.0981 -DE/DX = 0.0 ! ! R35 R(19,22) 1.1031 -DE/DX = 0.0 ! ! R36 R(23,24) 1.1018 -DE/DX = 0.0 ! ! R37 R(23,25) 1.103 -DE/DX = 0.0 ! ! R38 R(23,26) 1.0993 -DE/DX = 0.0 ! ! R39 R(27,28) 1.1008 -DE/DX = 0.0 ! ! R40 R(27,29) 1.1019 -DE/DX = 0.0 ! ! R41 R(27,30) 1.1001 -DE/DX = 0.0 ! ! R42 R(32,33) 1.0857 -DE/DX = 0.0 ! ! R43 R(32,34) 1.3593 -DE/DX = 0.0 ! ! R44 R(34,35) 1.0844 -DE/DX = 0.0 ! ! R45 R(36,37) 1.5333 -DE/DX = 0.0 ! ! R46 R(36,41) 1.5377 -DE/DX = 0.0 ! ! R47 R(36,45) 1.5415 -DE/DX = 0.0 ! ! R48 R(37,38) 1.1019 -DE/DX = 0.0 ! ! R49 R(37,39) 1.1003 -DE/DX = 0.0 ! ! R50 R(37,40) 1.0986 -DE/DX = 0.0 ! ! R51 R(41,42) 1.1016 -DE/DX = 0.0 ! ! R52 R(41,43) 1.1011 -DE/DX = 0.0 ! ! R53 R(41,44) 1.1021 -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) 1.1026 -DE/DX = 0.0 ! ! R57 R(49,50) 1.0861 -DE/DX = 0.0 ! ! R58 R(51,52) 1.0872 -DE/DX = 0.0 ! ! R59 R(51,53) 1.3655 -DE/DX = 0.0 ! ! R60 R(53,54) 1.0845 -DE/DX = 0.0 ! ! R61 R(55,56) 1.5316 -DE/DX = 0.0 ! ! R62 R(55,60) 1.5371 -DE/DX = 0.0 ! ! R63 R(55,64) 1.5376 -DE/DX = 0.0 ! ! R64 R(56,57) 1.0997 -DE/DX = 0.0 ! ! R65 R(56,58) 1.1014 -DE/DX = 0.0 ! ! R66 R(56,59) 1.1022 -DE/DX = 0.0 ! ! R67 R(60,61) 1.1007 -DE/DX = 0.0 ! ! R68 R(60,62) 1.1014 -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) 1.1017 -DE/DX = 0.0 ! ! R72 R(64,67) 1.1015 -DE/DX = 0.0 ! ! R73 R(68,69) 1.4135 -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) 1.3986 -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) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,5) 95.6482 -DE/DX = 0.0 ! ! A2 A(2,1,13) 156.635 -DE/DX = 0.0 ! ! A3 A(2,1,31) 87.2307 -DE/DX = 0.0 ! ! A4 A(5,1,13) 89.7084 -DE/DX = 0.0 ! ! A5 A(13,1,31) 87.7708 -DE/DX = 0.0 ! ! A6 A(1,2,3) 103.4295 -DE/DX = 0.0 ! ! A7 A(2,3,4) 99.4705 -DE/DX = 0.0 ! ! A8 A(3,4,5) 100.339 -DE/DX = 0.0 ! ! A9 A(1,5,4) 108.1168 -DE/DX = 0.0 ! ! A10 A(12,6,13) 123.7236 -DE/DX = 0.0 ! ! A11 A(12,6,14) 125.5069 -DE/DX = 0.0 ! ! A12 A(13,6,14) 109.8416 -DE/DX = 0.0 ! ! A13 A(13,7,16) 109.7702 -DE/DX = 0.0 ! ! A14 A(13,7,18) 128.8486 -DE/DX = 0.0 ! ! A15 A(16,7,18) 120.8473 -DE/DX = 0.0 ! ! A16 A(12,8,31) 121.7846 -DE/DX = 0.0 ! ! A17 A(12,8,32) 128.3623 -DE/DX = 0.0 ! ! A18 A(31,8,32) 109.8525 -DE/DX = 0.0 ! ! A19 A(31,9,34) 109.5492 -DE/DX = 0.0 ! ! A20 A(31,9,36) 129.0346 -DE/DX = 0.0 ! ! A21 A(34,9,36) 121.3702 -DE/DX = 0.0 ! ! A22 A(12,10,49) 128.6885 -DE/DX = 0.0 ! ! A23 A(12,10,51) 123.6002 -DE/DX = 0.0 ! ! A24 A(49,10,51) 107.7008 -DE/DX = 0.0 ! ! A25 A(49,11,53) 107.9226 -DE/DX = 0.0 ! ! A26 A(49,11,55) 127.8146 -DE/DX = 0.0 ! ! A27 A(53,11,55) 124.2588 -DE/DX = 0.0 ! ! A28 A(6,12,8) 107.4264 -DE/DX = 0.0 ! ! A29 A(6,12,10) 109.5066 -DE/DX = 0.0 ! ! A30 A(6,12,68) 110.5869 -DE/DX = 0.0 ! ! A31 A(8,12,10) 106.8674 -DE/DX = 0.0 ! ! A32 A(8,12,68) 111.5637 -DE/DX = 0.0 ! ! A33 A(10,12,68) 110.7582 -DE/DX = 0.0 ! ! A34 A(1,13,6) 112.3012 -DE/DX = 0.0 ! ! A35 A(1,13,7) 140.1711 -DE/DX = 0.0 ! ! A36 A(6,13,7) 105.7598 -DE/DX = 0.0 ! ! A37 A(6,14,15) 122.1078 -DE/DX = 0.0 ! ! A38 A(6,14,16) 107.3461 -DE/DX = 0.0 ! ! A39 A(15,14,16) 130.5359 -DE/DX = 0.0 ! ! A40 A(7,16,14) 107.1445 -DE/DX = 0.0 ! ! A41 A(7,16,17) 122.2198 -DE/DX = 0.0 ! ! A42 A(14,16,17) 130.629 -DE/DX = 0.0 ! ! A43 A(7,18,19) 110.562 -DE/DX = 0.0 ! ! A44 A(7,18,23) 109.5196 -DE/DX = 0.0 ! ! A45 A(7,18,27) 108.0441 -DE/DX = 0.0 ! ! A46 A(19,18,23) 111.7682 -DE/DX = 0.0 ! ! A47 A(19,18,27) 107.4513 -DE/DX = 0.0 ! ! A48 A(23,18,27) 109.3984 -DE/DX = 0.0 ! ! A49 A(18,19,20) 107.7833 -DE/DX = 0.0 ! ! A50 A(18,19,21) 112.7794 -DE/DX = 0.0 ! ! A51 A(18,19,22) 109.8974 -DE/DX = 0.0 ! ! A52 A(20,19,21) 108.7217 -DE/DX = 0.0 ! ! A53 A(20,19,22) 108.5355 -DE/DX = 0.0 ! ! A54 A(21,19,22) 109.0276 -DE/DX = 0.0 ! ! A55 A(18,23,24) 109.1097 -DE/DX = 0.0 ! ! A56 A(18,23,25) 110.333 -DE/DX = 0.0 ! ! A57 A(18,23,26) 111.0857 -DE/DX = 0.0 ! ! A58 A(24,23,25) 108.1542 -DE/DX = 0.0 ! ! A59 A(24,23,26) 108.9879 -DE/DX = 0.0 ! ! A60 A(25,23,26) 109.1098 -DE/DX = 0.0 ! ! A61 A(18,27,28) 108.2899 -DE/DX = 0.0 ! ! A62 A(18,27,29) 110.6579 -DE/DX = 0.0 ! ! A63 A(18,27,30) 112.4764 -DE/DX = 0.0 ! ! A64 A(28,27,29) 108.6651 -DE/DX = 0.0 ! ! A65 A(28,27,30) 107.5973 -DE/DX = 0.0 ! ! A66 A(29,27,30) 109.0377 -DE/DX = 0.0 ! ! A67 A(1,31,8) 117.1711 -DE/DX = 0.0 ! ! A68 A(1,31,9) 136.0525 -DE/DX = 0.0 ! ! A69 A(8,31,9) 106.2449 -DE/DX = 0.0 ! ! A70 A(8,32,33) 122.2035 -DE/DX = 0.0 ! ! A71 A(8,32,34) 107.2052 -DE/DX = 0.0 ! ! A72 A(33,32,34) 130.5866 -DE/DX = 0.0 ! ! A73 A(9,34,32) 107.1009 -DE/DX = 0.0 ! ! A74 A(9,34,35) 122.2215 -DE/DX = 0.0 ! ! A75 A(32,34,35) 130.6748 -DE/DX = 0.0 ! ! A76 A(9,36,37) 111.7295 -DE/DX = 0.0 ! ! A77 A(9,36,41) 108.5146 -DE/DX = 0.0 ! ! A78 A(9,36,45) 107.8162 -DE/DX = 0.0 ! ! A79 A(37,36,41) 109.9793 -DE/DX = 0.0 ! ! A80 A(37,36,45) 108.3032 -DE/DX = 0.0 ! ! A81 A(41,36,45) 110.4811 -DE/DX = 0.0 ! ! A82 A(36,37,38) 107.2511 -DE/DX = 0.0 ! ! A83 A(36,37,39) 111.1041 -DE/DX = 0.0 ! ! A84 A(36,37,40) 112.3441 -DE/DX = 0.0 ! ! A85 A(38,37,39) 108.3912 -DE/DX = 0.0 ! ! A86 A(38,37,40) 108.6478 -DE/DX = 0.0 ! ! A87 A(39,37,40) 108.9878 -DE/DX = 0.0 ! ! A88 A(36,41,42) 109.1374 -DE/DX = 0.0 ! ! A89 A(36,41,43) 110.021 -DE/DX = 0.0 ! ! A90 A(36,41,44) 111.2672 -DE/DX = 0.0 ! ! A91 A(42,41,43) 109.0198 -DE/DX = 0.0 ! ! A92 A(42,41,44) 108.1789 -DE/DX = 0.0 ! ! A93 A(43,41,44) 109.1681 -DE/DX = 0.0 ! ! A94 A(36,45,46) 108.8188 -DE/DX = 0.0 ! ! A95 A(36,45,47) 112.2321 -DE/DX = 0.0 ! ! A96 A(36,45,48) 110.2935 -DE/DX = 0.0 ! ! A97 A(46,45,47) 107.9039 -DE/DX = 0.0 ! ! A98 A(46,45,48) 108.6396 -DE/DX = 0.0 ! ! A99 A(47,45,48) 108.8623 -DE/DX = 0.0 ! ! A100 A(10,49,11) 109.6971 -DE/DX = 0.0 ! ! A101 A(10,49,50) 124.5355 -DE/DX = 0.0 ! ! A102 A(11,49,50) 125.7387 -DE/DX = 0.0 ! ! A103 A(10,51,52) 121.116 -DE/DX = 0.0 ! ! A104 A(10,51,53) 107.9166 -DE/DX = 0.0 ! ! A105 A(52,51,53) 130.9636 -DE/DX = 0.0 ! ! A106 A(11,53,51) 106.7568 -DE/DX = 0.0 ! ! A107 A(11,53,54) 121.9133 -DE/DX = 0.0 ! ! A108 A(51,53,54) 131.3296 -DE/DX = 0.0 ! ! A109 A(11,55,56) 109.2659 -DE/DX = 0.0 ! ! A110 A(11,55,60) 107.873 -DE/DX = 0.0 ! ! A111 A(11,55,64) 107.8452 -DE/DX = 0.0 ! ! A112 A(56,55,60) 110.0661 -DE/DX = 0.0 ! ! A113 A(56,55,64) 110.9231 -DE/DX = 0.0 ! ! A114 A(60,55,64) 110.7785 -DE/DX = 0.0 ! ! A115 A(55,56,57) 107.9403 -DE/DX = 0.0 ! ! A116 A(55,56,58) 111.4874 -DE/DX = 0.0 ! ! A117 A(55,56,59) 111.193 -DE/DX = 0.0 ! ! A118 A(57,56,58) 108.4181 -DE/DX = 0.0 ! ! A119 A(57,56,59) 108.1133 -DE/DX = 0.0 ! ! A120 A(58,56,59) 109.5753 -DE/DX = 0.0 ! ! A121 A(55,60,61) 108.7474 -DE/DX = 0.0 ! ! A122 A(55,60,62) 110.7067 -DE/DX = 0.0 ! ! A123 A(55,60,63) 111.4162 -DE/DX = 0.0 ! ! A124 A(61,60,62) 108.7594 -DE/DX = 0.0 ! ! A125 A(61,60,63) 108.1187 -DE/DX = 0.0 ! ! A126 A(62,60,63) 109.0189 -DE/DX = 0.0 ! ! A127 A(55,64,65) 108.8244 -DE/DX = 0.0 ! ! A128 A(55,64,66) 111.0224 -DE/DX = 0.0 ! ! A129 A(55,64,67) 110.4925 -DE/DX = 0.0 ! ! A130 A(65,64,66) 108.0593 -DE/DX = 0.0 ! ! A131 A(65,64,67) 109.1544 -DE/DX = 0.0 ! ! A132 A(66,64,67) 109.2333 -DE/DX = 0.0 ! ! A133 A(12,68,69) 118.5303 -DE/DX = 0.0 ! ! A134 A(12,68,77) 124.2635 -DE/DX = 0.0 ! ! A135 A(69,68,77) 117.0929 -DE/DX = 0.0 ! ! A136 A(68,69,70) 118.7705 -DE/DX = 0.0 ! ! A137 A(68,69,71) 121.9248 -DE/DX = 0.0 ! ! A138 A(70,69,71) 119.3038 -DE/DX = 0.0 ! ! A139 A(69,71,72) 120.1549 -DE/DX = 0.0 ! ! A140 A(69,71,73) 119.774 -DE/DX = 0.0 ! ! A141 A(72,71,73) 120.0709 -DE/DX = 0.0 ! ! A142 A(71,73,74) 120.1982 -DE/DX = 0.0 ! ! A143 A(71,73,75) 119.533 -DE/DX = 0.0 ! ! A144 A(74,73,75) 120.2684 -DE/DX = 0.0 ! ! A145 A(73,75,76) 120.033 -DE/DX = 0.0 ! ! A146 A(73,75,77) 120.0918 -DE/DX = 0.0 ! ! A147 A(76,75,77) 119.875 -DE/DX = 0.0 ! ! A148 A(68,77,75) 121.5783 -DE/DX = 0.0 ! ! A149 A(68,77,78) 119.8402 -DE/DX = 0.0 ! ! A150 A(75,77,78) 118.5806 -DE/DX = 0.0 ! ! A151 L(5,1,31,2,-1) 182.8789 -DE/DX = 0.0 ! ! A152 L(5,1,31,2,-2) 180.3443 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -31.5002 -DE/DX = 0.0 ! ! D2 D(13,1,2,3) -133.9765 -DE/DX = 0.0 ! ! D3 D(31,1,2,3) 148.1555 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) -1.6587 -DE/DX = 0.0 ! ! D5 D(13,1,5,4) 155.5592 -DE/DX = 0.0 ! ! D6 D(2,1,13,6) -14.9191 -DE/DX = 0.0 ! ! D7 D(2,1,13,7) 146.9074 -DE/DX = 0.0 ! ! D8 D(5,1,13,6) -118.5928 -DE/DX = 0.0 ! ! D9 D(5,1,13,7) 43.2337 -DE/DX = 0.0 ! ! D10 D(31,1,13,6) 62.8398 -DE/DX = 0.0 ! ! D11 D(31,1,13,7) -135.3337 -DE/DX = 0.0 ! ! D12 D(2,1,31,8) 101.7519 -DE/DX = 0.0 ! ! D13 D(2,1,31,9) -68.5118 -DE/DX = 0.0 ! ! D14 D(13,1,31,8) -55.4165 -DE/DX = 0.0 ! ! D15 D(13,1,31,9) 134.3198 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 55.2881 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.5944 -DE/DX = 0.0 ! ! D18 D(3,4,5,1) 34.1363 -DE/DX = 0.0 ! ! D19 D(13,6,12,8) -31.6405 -DE/DX = 0.0 ! ! D20 D(13,6,12,10) 84.0703 -DE/DX = 0.0 ! ! D21 D(13,6,12,68) -153.605 -DE/DX = 0.0 ! ! D22 D(14,6,12,8) 136.2008 -DE/DX = 0.0 ! ! D23 D(14,6,12,10) -108.0885 -DE/DX = 0.0 ! ! D24 D(14,6,12,68) 14.2362 -DE/DX = 0.0 ! ! D25 D(12,6,13,1) -25.9881 -DE/DX = 0.0 ! ! D26 D(12,6,13,7) 165.992 -DE/DX = 0.0 ! ! D27 D(14,6,13,1) 164.5143 -DE/DX = 0.0 ! ! D28 D(14,6,13,7) -3.5056 -DE/DX = 0.0 ! ! D29 D(12,6,14,15) 11.6463 -DE/DX = 0.0 ! ! D30 D(12,6,14,16) -167.3045 -DE/DX = 0.0 ! ! D31 D(13,6,14,15) -179.0869 -DE/DX = 0.0 ! ! D32 D(13,6,14,16) 1.9624 -DE/DX = 0.0 ! ! D33 D(16,7,13,1) -158.8077 -DE/DX = 0.0 ! ! D34 D(16,7,13,6) 3.7444 -DE/DX = 0.0 ! ! D35 D(18,7,13,1) 29.654 -DE/DX = 0.0 ! ! D36 D(18,7,13,6) -167.7939 -DE/DX = 0.0 ! ! D37 D(13,7,16,14) -2.6162 -DE/DX = 0.0 ! ! D38 D(13,7,16,17) 178.229 -DE/DX = 0.0 ! ! D39 D(18,7,16,14) 169.7128 -DE/DX = 0.0 ! ! D40 D(18,7,16,17) -9.4419 -DE/DX = 0.0 ! ! D41 D(13,7,18,19) 10.4681 -DE/DX = 0.0 ! ! D42 D(13,7,18,23) -113.1201 -DE/DX = 0.0 ! ! D43 D(13,7,18,27) 127.7952 -DE/DX = 0.0 ! ! D44 D(16,7,18,19) -160.25 -DE/DX = 0.0 ! ! D45 D(16,7,18,23) 76.1618 -DE/DX = 0.0 ! ! D46 D(16,7,18,27) -42.9229 -DE/DX = 0.0 ! ! D47 D(31,8,12,6) 41.7796 -DE/DX = 0.0 ! ! D48 D(31,8,12,10) -75.6645 -DE/DX = 0.0 ! ! D49 D(31,8,12,68) 163.1337 -DE/DX = 0.0 ! ! D50 D(32,8,12,6) -138.5496 -DE/DX = 0.0 ! ! D51 D(32,8,12,10) 104.0063 -DE/DX = 0.0 ! ! D52 D(32,8,12,68) -17.1956 -DE/DX = 0.0 ! ! D53 D(12,8,31,1) 8.9687 -DE/DX = 0.0 ! ! D54 D(12,8,31,9) -178.053 -DE/DX = 0.0 ! ! D55 D(32,8,31,1) -170.7568 -DE/DX = 0.0 ! ! D56 D(32,8,31,9) 2.2215 -DE/DX = 0.0 ! ! D57 D(12,8,32,33) -0.5789 -DE/DX = 0.0 ! ! D58 D(12,8,32,34) 178.7117 -DE/DX = 0.0 ! ! D59 D(31,8,32,33) 179.1235 -DE/DX = 0.0 ! ! D60 D(31,8,32,34) -1.5858 -DE/DX = 0.0 ! ! D61 D(34,9,31,1) 168.9603 -DE/DX = 0.0 ! ! D62 D(34,9,31,8) -2.0238 -DE/DX = 0.0 ! ! D63 D(36,9,31,1) -13.5192 -DE/DX = 0.0 ! ! D64 D(36,9,31,8) 175.4967 -DE/DX = 0.0 ! ! D65 D(31,9,34,32) 1.0807 -DE/DX = 0.0 ! ! D66 D(31,9,34,35) -179.4637 -DE/DX = 0.0 ! ! D67 D(36,9,34,32) -176.6637 -DE/DX = 0.0 ! ! D68 D(36,9,34,35) 2.7919 -DE/DX = 0.0 ! ! D69 D(31,9,36,37) -4.7305 -DE/DX = 0.0 ! ! D70 D(31,9,36,41) 116.6929 -DE/DX = 0.0 ! ! D71 D(31,9,36,45) -123.6238 -DE/DX = 0.0 ! ! D72 D(34,9,36,37) 172.5327 -DE/DX = 0.0 ! ! D73 D(34,9,36,41) -66.0439 -DE/DX = 0.0 ! ! D74 D(34,9,36,45) 53.6394 -DE/DX = 0.0 ! ! D75 D(49,10,12,6) 8.7303 -DE/DX = 0.0 ! ! D76 D(49,10,12,8) 124.7964 -DE/DX = 0.0 ! ! D77 D(49,10,12,68) -113.4921 -DE/DX = 0.0 ! ! D78 D(51,10,12,6) -172.5949 -DE/DX = 0.0 ! ! D79 D(51,10,12,8) -56.5288 -DE/DX = 0.0 ! ! D80 D(51,10,12,68) 65.1827 -DE/DX = 0.0 ! ! D81 D(12,10,49,11) 178.0316 -DE/DX = 0.0 ! ! D82 D(12,10,49,50) -3.8246 -DE/DX = 0.0 ! ! D83 D(51,10,49,11) -0.8097 -DE/DX = 0.0 ! ! D84 D(51,10,49,50) 177.3341 -DE/DX = 0.0 ! ! D85 D(12,10,51,52) 1.0244 -DE/DX = 0.0 ! ! D86 D(12,10,51,53) -178.3404 -DE/DX = 0.0 ! ! D87 D(49,10,51,52) 179.9386 -DE/DX = 0.0 ! ! D88 D(49,10,51,53) 0.5738 -DE/DX = 0.0 ! ! D89 D(53,11,49,10) 0.731 -DE/DX = 0.0 ! ! D90 D(53,11,49,50) -177.3852 -DE/DX = 0.0 ! ! D91 D(55,11,49,10) -179.9818 -DE/DX = 0.0 ! ! D92 D(55,11,49,50) 1.902 -DE/DX = 0.0 ! ! D93 D(49,11,53,51) -0.3567 -DE/DX = 0.0 ! ! D94 D(49,11,53,54) 179.4523 -DE/DX = 0.0 ! ! D95 D(55,11,53,51) -179.6754 -DE/DX = 0.0 ! ! D96 D(55,11,53,54) 0.1337 -DE/DX = 0.0 ! ! D97 D(49,11,55,56) 0.434 -DE/DX = 0.0 ! ! D98 D(49,11,55,60) 120.0775 -DE/DX = 0.0 ! ! D99 D(49,11,55,64) -120.2263 -DE/DX = 0.0 ! ! D100 D(53,11,55,56) 179.6134 -DE/DX = 0.0 ! ! D101 D(53,11,55,60) -60.7431 -DE/DX = 0.0 ! ! D102 D(53,11,55,64) 58.9531 -DE/DX = 0.0 ! ! D103 D(6,12,68,69) 65.2466 -DE/DX = 0.0 ! ! D104 D(6,12,68,77) -110.7624 -DE/DX = 0.0 ! ! D105 D(8,12,68,69) -54.2536 -DE/DX = 0.0 ! ! D106 D(8,12,68,77) 129.7374 -DE/DX = 0.0 ! ! D107 D(10,12,68,69) -173.1642 -DE/DX = 0.0 ! ! D108 D(10,12,68,77) 10.8268 -DE/DX = 0.0 ! ! D109 D(6,14,16,7) 0.3869 -DE/DX = 0.0 ! ! D110 D(6,14,16,17) 179.4448 -DE/DX = 0.0 ! ! D111 D(15,14,16,7) -178.4436 -DE/DX = 0.0 ! ! D112 D(15,14,16,17) 0.6142 -DE/DX = 0.0 ! ! D113 D(7,18,19,20) 177.4603 -DE/DX = 0.0 ! ! D114 D(7,18,19,21) -62.5208 -DE/DX = 0.0 ! ! D115 D(7,18,19,22) 59.3528 -DE/DX = 0.0 ! ! D116 D(23,18,19,20) -60.2594 -DE/DX = 0.0 ! ! D117 D(23,18,19,21) 59.7595 -DE/DX = 0.0 ! ! D118 D(23,18,19,22) -178.367 -DE/DX = 0.0 ! ! D119 D(27,18,19,20) 59.7688 -DE/DX = 0.0 ! ! D120 D(27,18,19,21) 179.7877 -DE/DX = 0.0 ! ! D121 D(27,18,19,22) -58.3388 -DE/DX = 0.0 ! ! D122 D(7,18,23,24) -174.8657 -DE/DX = 0.0 ! ! D123 D(7,18,23,25) -56.1771 -DE/DX = 0.0 ! ! D124 D(7,18,23,26) 64.9589 -DE/DX = 0.0 ! ! D125 D(19,18,23,24) 62.2589 -DE/DX = 0.0 ! ! D126 D(19,18,23,25) -179.0525 -DE/DX = 0.0 ! ! D127 D(19,18,23,26) -57.9164 -DE/DX = 0.0 ! ! D128 D(27,18,23,24) -56.6206 -DE/DX = 0.0 ! ! D129 D(27,18,23,25) 62.068 -DE/DX = 0.0 ! ! D130 D(27,18,23,26) -176.7959 -DE/DX = 0.0 ! ! D131 D(7,18,27,28) -171.8559 -DE/DX = 0.0 ! ! D132 D(7,18,27,29) -52.8538 -DE/DX = 0.0 ! ! D133 D(7,18,27,30) 69.3715 -DE/DX = 0.0 ! ! D134 D(19,18,27,28) -52.5402 -DE/DX = 0.0 ! ! D135 D(19,18,27,29) 66.4619 -DE/DX = 0.0 ! ! D136 D(19,18,27,30) -171.3128 -DE/DX = 0.0 ! ! D137 D(23,18,27,28) 68.9825 -DE/DX = 0.0 ! ! D138 D(23,18,27,29) -172.0154 -DE/DX = 0.0 ! ! D139 D(23,18,27,30) -49.79 -DE/DX = 0.0 ! ! D140 D(8,32,34,9) 0.3003 -DE/DX = 0.0 ! ! D141 D(8,32,34,35) -179.0923 -DE/DX = 0.0 ! ! D142 D(33,32,34,9) 179.51 -DE/DX = 0.0 ! ! D143 D(33,32,34,35) 0.1173 -DE/DX = 0.0 ! ! D144 D(9,36,37,38) -174.4064 -DE/DX = 0.0 ! ! D145 D(9,36,37,39) -56.1144 -DE/DX = 0.0 ! ! D146 D(9,36,37,40) 66.2775 -DE/DX = 0.0 ! ! D147 D(41,36,37,38) 65.0215 -DE/DX = 0.0 ! ! D148 D(41,36,37,39) -176.6865 -DE/DX = 0.0 ! ! D149 D(41,36,37,40) -54.2946 -DE/DX = 0.0 ! ! D150 D(45,36,37,38) -55.8025 -DE/DX = 0.0 ! ! D151 D(45,36,37,39) 62.4895 -DE/DX = 0.0 ! ! D152 D(45,36,37,40) -175.1186 -DE/DX = 0.0 ! ! D153 D(9,36,41,42) 178.8956 -DE/DX = 0.0 ! ! D154 D(9,36,41,43) -61.5274 -DE/DX = 0.0 ! ! D155 D(9,36,41,44) 59.5922 -DE/DX = 0.0 ! ! D156 D(37,36,41,42) -58.6122 -DE/DX = 0.0 ! ! D157 D(37,36,41,43) 60.9648 -DE/DX = 0.0 ! ! D158 D(37,36,41,44) -177.9156 -DE/DX = 0.0 ! ! D159 D(45,36,41,42) 60.8926 -DE/DX = 0.0 ! ! D160 D(45,36,41,43) -179.5304 -DE/DX = 0.0 ! ! D161 D(45,36,41,44) -58.4108 -DE/DX = 0.0 ! ! D162 D(9,36,45,46) 177.7982 -DE/DX = 0.0 ! ! D163 D(9,36,45,47) -62.8504 -DE/DX = 0.0 ! ! D164 D(9,36,45,48) 58.7182 -DE/DX = 0.0 ! ! D165 D(37,36,45,46) 56.7404 -DE/DX = 0.0 ! ! D166 D(37,36,45,47) 176.0918 -DE/DX = 0.0 ! ! D167 D(37,36,45,48) -62.3395 -DE/DX = 0.0 ! ! D168 D(41,36,45,46) -63.7717 -DE/DX = 0.0 ! ! D169 D(41,36,45,47) 55.5797 -DE/DX = 0.0 ! ! D170 D(41,36,45,48) 177.1483 -DE/DX = 0.0 ! ! D171 D(10,51,53,11) -0.1308 -DE/DX = 0.0 ! ! D172 D(10,51,53,54) -179.9149 -DE/DX = 0.0 ! ! D173 D(52,51,53,11) -179.4106 -DE/DX = 0.0 ! ! D174 D(52,51,53,54) 0.8052 -DE/DX = 0.0 ! ! D175 D(11,55,56,57) -179.1271 -DE/DX = 0.0 ! ! D176 D(11,55,56,58) -60.1569 -DE/DX = 0.0 ! ! D177 D(11,55,56,59) 62.4467 -DE/DX = 0.0 ! ! D178 D(60,55,56,57) 62.5916 -DE/DX = 0.0 ! ! D179 D(60,55,56,58) -178.4382 -DE/DX = 0.0 ! ! D180 D(60,55,56,59) -55.8346 -DE/DX = 0.0 ! ! D181 D(64,55,56,57) -60.3648 -DE/DX = 0.0 ! ! D182 D(64,55,56,58) 58.6054 -DE/DX = 0.0 ! ! D183 D(64,55,56,59) -178.791 -DE/DX = 0.0 ! ! D184 D(11,55,60,61) -179.8308 -DE/DX = 0.0 ! ! D185 D(11,55,60,62) -60.4006 -DE/DX = 0.0 ! ! D186 D(11,55,60,63) 61.0984 -DE/DX = 0.0 ! ! D187 D(56,55,60,61) -60.695 -DE/DX = 0.0 ! ! D188 D(56,55,60,62) 58.7352 -DE/DX = 0.0 ! ! D189 D(56,55,60,63) -179.7658 -DE/DX = 0.0 ! ! D190 D(64,55,60,61) 62.3462 -DE/DX = 0.0 ! ! D191 D(64,55,60,62) -178.2236 -DE/DX = 0.0 ! ! D192 D(64,55,60,63) -56.7246 -DE/DX = 0.0 ! ! D193 D(11,55,64,65) 177.2473 -DE/DX = 0.0 ! ! D194 D(11,55,64,66) -63.944 -DE/DX = 0.0 ! ! D195 D(11,55,64,67) 57.4136 -DE/DX = 0.0 ! ! D196 D(56,55,64,65) 57.6313 -DE/DX = 0.0 ! ! D197 D(56,55,64,66) 176.4399 -DE/DX = 0.0 ! ! D198 D(56,55,64,67) -62.2024 -DE/DX = 0.0 ! ! D199 D(60,55,64,65) -64.9127 -DE/DX = 0.0 ! ! D200 D(60,55,64,66) 53.896 -DE/DX = 0.0 ! ! D201 D(60,55,64,67) 175.2536 -DE/DX = 0.0 ! ! D202 D(12,68,69,70) 2.5732 -DE/DX = 0.0 ! ! D203 D(12,68,69,71) -177.0771 -DE/DX = 0.0 ! ! D204 D(77,68,69,70) 178.8687 -DE/DX = 0.0 ! ! D205 D(77,68,69,71) -0.7816 -DE/DX = 0.0 ! ! D206 D(12,68,77,75) 176.8137 -DE/DX = 0.0 ! ! D207 D(12,68,77,78) -2.8386 -DE/DX = 0.0 ! ! D208 D(69,68,77,75) 0.7521 -DE/DX = 0.0 ! ! D209 D(69,68,77,78) -178.9001 -DE/DX = 0.0 ! ! D210 D(68,69,71,72) -179.8866 -DE/DX = 0.0 ! ! D211 D(68,69,71,73) 0.2766 -DE/DX = 0.0 ! ! D212 D(70,69,71,72) 0.4649 -DE/DX = 0.0 ! ! D213 D(70,69,71,73) -179.3719 -DE/DX = 0.0 ! ! D214 D(69,71,73,74) -179.9434 -DE/DX = 0.0 ! ! D215 D(69,71,73,75) 0.2856 -DE/DX = 0.0 ! ! D216 D(72,71,73,74) 0.2196 -DE/DX = 0.0 ! ! D217 D(72,71,73,75) -179.5514 -DE/DX = 0.0 ! ! D218 D(71,73,75,76) 179.5386 -DE/DX = 0.0 ! ! D219 D(71,73,75,77) -0.3126 -DE/DX = 0.0 ! ! D220 D(74,73,75,76) -0.2322 -DE/DX = 0.0 ! ! D221 D(74,73,75,77) 179.9166 -DE/DX = 0.0 ! ! D222 D(73,75,77,68) -0.2226 -DE/DX = 0.0 ! ! D223 D(73,75,77,78) 179.4339 -DE/DX = 0.0 ! ! D224 D(76,75,77,68) 179.926 -DE/DX = 0.0 ! ! D225 D(76,75,77,78) -0.4175 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H39BN6NiS4 Framework group C1[X(C27H39BN6NiS4)] Deg. of freedom 228 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 -0.976650 -0.720834 0.041713 2 16 0 -2.003129 0.369477 -1.621351 3 16 0 -3.979379 0.340763 -1.062317 4 16 0 -3.817354 1.186739 0.787527 5 16 0 -2.405989 -0.068765 1.649110 6 7 0 1.467267 -0.248381 1.191588 7 7 0 0.493405 -1.588453 2.614032 8 7 0 1.473355 -0.696562 -1.285636 9 7 0 0.237602 -2.172082 -2.311365 10 7 0 1.111917 1.668824 -0.478586 11 7 0 -0.126670 3.464723 -0.283102 12 5 0 1.905116 0.330243 -0.190903 13 6 0 0.359081 -1.035740 1.370822 14 6 0 2.240877 -0.252074 2.347288 15 1 0 3.159708 0.320063 2.428309 16 6 0 1.635997 -1.079737 3.236395 17 1 0 1.919528 -1.361956 4.243861 18 6 0 -0.283936 -2.711335 3.233139 19 6 0 -1.157684 -3.404073 2.182746 20 1 0 -1.670737 -4.245774 2.674047 21 1 0 -1.913200 -2.735006 1.749901 22 1 0 -0.524838 -3.803901 1.372489 23 6 0 -1.119896 -2.172511 4.404059 24 1 0 -1.615750 -3.015627 4.911301 25 1 0 -0.470528 -1.664492 5.136750 26 1 0 -1.885575 -1.466823 4.051584 27 6 0 0.723259 -3.756778 3.760270 28 1 0 0.160919 -4.646793 4.081716 29 1 0 1.427875 -4.052549 2.966352 30 1 0 1.292799 -3.391923 4.627893 31 6 0 0.264479 -1.325535 -1.243413 32 6 0 2.182010 -1.111301 -2.405998 33 1 0 3.168244 -0.724037 -2.642896 34 6 0 1.417176 -2.034657 -3.046463 35 1 0 1.607520 -2.608296 -3.946835 36 6 0 -0.808819 -3.171082 -2.696537 37 6 0 -1.919113 -3.264934 -1.643197 38 1 0 -2.589153 -4.085280 -1.946881 39 1 0 -1.505579 -3.503402 -0.651840 40 1 0 -2.506737 -2.339445 -1.572176 41 6 0 -1.404393 -2.756317 -4.052168 42 1 0 -2.162360 -3.496029 -4.355121 43 1 0 -1.881584 -1.767579 -3.967622 44 1 0 -0.629089 -2.718243 -4.834591 45 6 0 -0.127428 -4.549504 -2.805823 46 1 0 -0.890546 -5.304528 -3.049985 47 1 0 0.637965 -4.574156 -3.596259 48 1 0 0.342466 -4.820971 -1.846040 49 6 0 0.318637 2.361541 0.341870 50 1 0 0.054331 2.052652 1.348997 51 6 0 1.163546 2.344513 -1.682767 52 1 0 1.754766 1.967558 -2.513605 53 6 0 0.394662 3.467075 -1.567855 54 1 0 0.170663 4.257300 -2.276003 55 6 0 -1.037372 4.523473 0.259491 56 6 0 -1.411466 4.176712 1.703651 57 1 0 -2.091151 4.957749 2.074381 58 1 0 -1.929823 3.206831 1.764354 59 1 0 -0.521013 4.160827 2.353097 60 6 0 -0.282728 5.861950 0.217026 61 1 0 -0.938639 6.650670 0.615970 62 1 0 0.629190 5.814567 0.832799 63 1 0 -0.006197 6.135165 -0.813390 64 6 0 -2.287258 4.573371 -0.634637 65 1 0 -2.990495 5.312646 -0.221207 66 1 0 -2.028058 4.884348 -1.659228 67 1 0 -2.777324 3.587494 -0.667706 68 6 0 3.506498 0.593303 -0.218181 69 6 0 4.374881 -0.518177 -0.126715 70 1 0 3.940753 -1.525905 -0.083350 71 6 0 5.764180 -0.369217 -0.082945 72 1 0 6.409301 -1.249815 -0.013950 73 6 0 6.329047 0.914803 -0.124369 74 1 0 7.414926 1.039313 -0.091485 75 6 0 5.493258 2.033438 -0.203108 76 1 0 5.924499 3.038335 -0.228238 77 6 0 4.099406 1.869179 -0.246895 78 1 0 3.467637 2.762936 -0.298969 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0864158 0.0813037 0.0669857 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -299.32283 -88.60574 -88.60075 -88.56012 -88.55653 Alpha occ. eigenvalues -- -35.52171 -31.10750 -31.10713 -31.07832 -14.34752 Alpha occ. eigenvalues -- -14.31965 -14.31958 -14.31711 -14.29232 -14.29052 Alpha occ. eigenvalues -- -10.23194 -10.21549 -10.20320 -10.20224 -10.19596 Alpha occ. eigenvalues -- -10.19493 -10.18921 -10.18694 -10.16910 -10.16841 Alpha occ. eigenvalues -- -10.16839 -10.16764 -10.14270 -10.14197 -10.14191 Alpha occ. eigenvalues -- -10.14137 -10.14090 -10.14082 -10.13887 -10.13581 Alpha occ. eigenvalues -- -10.13432 -10.13356 -10.12998 -10.12940 -10.12804 Alpha occ. eigenvalues -- -10.12600 -10.12478 -7.93857 -7.93412 -7.89529 Alpha occ. eigenvalues -- -7.89177 -6.75817 -5.87983 -5.87538 -5.87494 Alpha occ. eigenvalues -- -5.87063 -5.86678 -5.86211 -5.83741 -5.83409 Alpha occ. eigenvalues -- -5.82856 -5.82536 -5.82459 -5.82206 -3.97742 Alpha occ. eigenvalues -- -2.58911 -2.58812 -2.54655 -1.07227 -1.04039 Alpha occ. eigenvalues -- -1.03474 -0.95030 -0.92418 -0.91335 -0.85178 Alpha occ. eigenvalues -- -0.82087 -0.80707 -0.80214 -0.78891 -0.77585 Alpha occ. eigenvalues -- -0.75516 -0.74610 -0.74151 -0.74094 -0.69758 Alpha occ. eigenvalues -- -0.69395 -0.69339 -0.68803 -0.68674 -0.68621 Alpha occ. eigenvalues -- -0.68234 -0.65716 -0.63563 -0.62503 -0.61733 Alpha occ. eigenvalues -- -0.61135 -0.60402 -0.58955 -0.58658 -0.58582 Alpha occ. eigenvalues -- -0.57755 -0.54171 -0.53787 -0.52870 -0.52221 Alpha occ. eigenvalues -- -0.51242 -0.49947 -0.49423 -0.47422 -0.46934 Alpha occ. eigenvalues -- -0.45921 -0.45126 -0.44856 -0.44646 -0.44171 Alpha occ. eigenvalues -- -0.43565 -0.43405 -0.43177 -0.42911 -0.42846 Alpha occ. eigenvalues -- -0.42502 -0.42250 -0.41911 -0.41543 -0.41355 Alpha occ. eigenvalues -- -0.40980 -0.40614 -0.39386 -0.39047 -0.38799 Alpha occ. eigenvalues -- -0.38532 -0.37690 -0.37216 -0.37096 -0.37040 Alpha occ. eigenvalues -- -0.36843 -0.36374 -0.36118 -0.35879 -0.35713 Alpha occ. eigenvalues -- -0.35490 -0.35477 -0.34984 -0.34840 -0.34687 Alpha occ. eigenvalues -- -0.34520 -0.34228 -0.33333 -0.33193 -0.32719 Alpha occ. eigenvalues -- -0.32507 -0.32140 -0.31891 -0.31575 -0.31231 Alpha occ. eigenvalues -- -0.30516 -0.30195 -0.28282 -0.27893 -0.27311 Alpha occ. eigenvalues -- -0.26981 -0.26631 -0.24845 -0.24635 -0.24053 Alpha occ. eigenvalues -- -0.23786 -0.23599 -0.22445 -0.21531 -0.20106 Alpha occ. eigenvalues -- -0.19640 -0.18422 -0.17133 -0.16609 -0.15456 Alpha virt. eigenvalues -- -0.06644 -0.04007 -0.03635 -0.03217 -0.02961 Alpha virt. eigenvalues -- -0.02106 -0.01307 -0.00846 -0.00033 0.00644 Alpha virt. eigenvalues -- 0.01197 0.01581 0.02179 0.02706 0.03487 Alpha virt. eigenvalues -- 0.04191 0.04368 0.04542 0.04865 0.05555 Alpha virt. eigenvalues -- 0.05718 0.05913 0.06242 0.06269 0.07049 Alpha virt. eigenvalues -- 0.07299 0.07653 0.08181 0.08474 0.08642 Alpha virt. eigenvalues -- 0.08851 0.08970 0.09095 0.09483 0.09787 Alpha virt. eigenvalues -- 0.10040 0.10519 0.10777 0.10958 0.11087 Alpha virt. eigenvalues -- 0.11584 0.11716 0.11942 0.12228 0.12681 Alpha virt. eigenvalues -- 0.12929 0.13025 0.13431 0.13576 0.13609 Alpha virt. eigenvalues -- 0.13650 0.14148 0.14271 0.14338 0.14551 Alpha virt. eigenvalues -- 0.14668 0.14798 0.15003 0.15105 0.15210 Alpha virt. eigenvalues -- 0.15404 0.15702 0.15948 0.16296 0.16357 Alpha virt. eigenvalues -- 0.16668 0.16823 0.16927 0.17317 0.17432 Alpha virt. eigenvalues -- 0.17711 0.17977 0.18232 0.18577 0.18693 Alpha virt. eigenvalues -- 0.19018 0.19298 0.19633 0.19926 0.20014 Alpha virt. eigenvalues -- 0.20255 0.20476 0.21265 0.21470 0.21788 Alpha virt. eigenvalues -- 0.21960 0.22181 0.22882 0.22996 0.23342 Alpha virt. eigenvalues -- 0.23663 0.23854 0.24151 0.24257 0.24576 Alpha virt. eigenvalues -- 0.24585 0.25191 0.25554 0.25711 0.26091 Alpha virt. eigenvalues -- 0.26354 0.26434 0.26856 0.27332 0.27565 Alpha virt. eigenvalues -- 0.27685 0.27846 0.28242 0.28425 0.28784 Alpha virt. eigenvalues -- 0.29049 0.29371 0.29679 0.29849 0.30064 Alpha virt. eigenvalues -- 0.30335 0.30687 0.31207 0.31324 0.31458 Alpha virt. eigenvalues -- 0.32079 0.32366 0.32424 0.32942 0.33162 Alpha virt. eigenvalues -- 0.33200 0.33634 0.33844 0.34105 0.34468 Alpha virt. eigenvalues -- 0.34540 0.34851 0.34907 0.35326 0.35368 Alpha virt. eigenvalues -- 0.35856 0.35914 0.36099 0.36389 0.36950 Alpha virt. eigenvalues -- 0.37050 0.37260 0.37455 0.37674 0.38013 Alpha virt. eigenvalues -- 0.38392 0.38562 0.38626 0.38876 0.39067 Alpha virt. eigenvalues -- 0.39438 0.39700 0.39829 0.40067 0.40316 Alpha virt. eigenvalues -- 0.40560 0.40772 0.40998 0.41263 0.41383 Alpha virt. eigenvalues -- 0.41480 0.41709 0.41790 0.42174 0.42487 Alpha virt. eigenvalues -- 0.42737 0.42933 0.43204 0.43275 0.43450 Alpha virt. eigenvalues -- 0.43580 0.43824 0.43950 0.44011 0.44451 Alpha virt. eigenvalues -- 0.44603 0.44735 0.44902 0.45021 0.45163 Alpha virt. eigenvalues -- 0.45285 0.45413 0.45678 0.45876 0.45924 Alpha virt. eigenvalues -- 0.46153 0.46391 0.46581 0.46744 0.47495 Alpha virt. eigenvalues -- 0.47589 0.47731 0.47902 0.48082 0.48373 Alpha virt. eigenvalues -- 0.48523 0.48799 0.49162 0.49587 0.49923 Alpha virt. eigenvalues -- 0.49983 0.50462 0.50712 0.50779 0.51125 Alpha virt. eigenvalues -- 0.51241 0.51426 0.51748 0.51808 0.52227 Alpha virt. eigenvalues -- 0.52474 0.52830 0.53048 0.53421 0.53914 Alpha virt. eigenvalues -- 0.54190 0.54570 0.55013 0.55027 0.55184 Alpha virt. eigenvalues -- 0.55359 0.55924 0.56032 0.56416 0.56739 Alpha virt. eigenvalues -- 0.57031 0.57199 0.57462 0.58027 0.58413 Alpha virt. eigenvalues -- 0.58859 0.59127 0.59842 0.59924 0.60371 Alpha virt. eigenvalues -- 0.60663 0.60821 0.61025 0.61296 0.61676 Alpha virt. eigenvalues -- 0.61895 0.62356 0.62605 0.62839 0.62908 Alpha virt. eigenvalues -- 0.63180 0.63722 0.64248 0.64465 0.64782 Alpha virt. eigenvalues -- 0.65382 0.65803 0.66076 0.66247 0.66583 Alpha virt. eigenvalues -- 0.67144 0.67271 0.67567 0.67798 0.68099 Alpha virt. eigenvalues -- 0.68266 0.68713 0.68919 0.69295 0.69809 Alpha virt. eigenvalues -- 0.69998 0.70534 0.70626 0.70897 0.71134 Alpha virt. eigenvalues -- 0.71359 0.71698 0.72144 0.72815 0.73433 Alpha virt. eigenvalues -- 0.73562 0.73681 0.74074 0.74188 0.74676 Alpha virt. eigenvalues -- 0.74847 0.75235 0.75607 0.76034 0.76258 Alpha virt. eigenvalues -- 0.76275 0.76766 0.76947 0.77273 0.77499 Alpha virt. eigenvalues -- 0.77761 0.78459 0.78825 0.79227 0.79522 Alpha virt. eigenvalues -- 0.79766 0.80058 0.80412 0.80846 0.81349 Alpha virt. eigenvalues -- 0.81452 0.81678 0.82064 0.82681 0.83021 Alpha virt. eigenvalues -- 0.83223 0.83452 0.83860 0.84194 0.84399 Alpha virt. eigenvalues -- 0.84709 0.84876 0.85214 0.85717 0.85814 Alpha virt. eigenvalues -- 0.86083 0.86632 0.87023 0.87313 0.87338 Alpha virt. eigenvalues -- 0.88028 0.88833 0.89276 0.89643 0.90149 Alpha virt. eigenvalues -- 0.90240 0.90877 0.91453 0.91758 0.92132 Alpha virt. eigenvalues -- 0.92530 0.93174 0.93618 0.94165 0.94500 Alpha virt. eigenvalues -- 0.94847 0.95143 0.95677 0.95928 0.96402 Alpha virt. eigenvalues -- 0.96620 0.96963 0.97387 0.97558 0.97790 Alpha virt. eigenvalues -- 0.98068 0.98385 0.98923 0.99288 0.99488 Alpha virt. eigenvalues -- 0.99901 1.00384 1.00465 1.00758 1.00969 Alpha virt. eigenvalues -- 1.01016 1.01457 1.01612 1.01877 1.02306 Alpha virt. eigenvalues -- 1.02755 1.03096 1.03333 1.03552 1.03773 Alpha virt. eigenvalues -- 1.04218 1.04585 1.04691 1.05128 1.05164 Alpha virt. eigenvalues -- 1.05619 1.05833 1.06055 1.06599 1.06843 Alpha virt. eigenvalues -- 1.07063 1.07562 1.07640 1.08093 1.08233 Alpha virt. eigenvalues -- 1.08723 1.09647 1.09837 1.10397 1.10635 Alpha virt. eigenvalues -- 1.10824 1.11152 1.11281 1.11992 1.12213 Alpha virt. eigenvalues -- 1.12919 1.13032 1.13569 1.13753 1.14227 Alpha virt. eigenvalues -- 1.14395 1.14676 1.15013 1.15383 1.15664 Alpha virt. eigenvalues -- 1.16200 1.16679 1.16828 1.16966 1.17430 Alpha virt. eigenvalues -- 1.18124 1.18174 1.18382 1.18781 1.19052 Alpha virt. eigenvalues -- 1.19345 1.19590 1.19777 1.20512 1.20642 Alpha virt. eigenvalues -- 1.20934 1.21262 1.21459 1.21538 1.22047 Alpha virt. eigenvalues -- 1.22524 1.22877 1.22988 1.23571 1.23652 Alpha virt. eigenvalues -- 1.24136 1.24356 1.24657 1.25415 1.25680 Alpha virt. eigenvalues -- 1.26111 1.26338 1.26862 1.26977 1.27053 Alpha virt. eigenvalues -- 1.27746 1.28351 1.28568 1.28601 1.29355 Alpha virt. eigenvalues -- 1.29667 1.30150 1.30646 1.30859 1.30975 Alpha virt. eigenvalues -- 1.31149 1.32138 1.32273 1.33285 1.33783 Alpha virt. eigenvalues -- 1.33984 1.34278 1.34671 1.34834 1.35227 Alpha virt. eigenvalues -- 1.35803 1.36218 1.36648 1.36719 1.36835 Alpha virt. eigenvalues -- 1.37617 1.37898 1.38095 1.38475 1.38963 Alpha virt. eigenvalues -- 1.39137 1.39491 1.39997 1.40120 1.40631 Alpha virt. eigenvalues -- 1.40873 1.41141 1.41620 1.41842 1.42116 Alpha virt. eigenvalues -- 1.42524 1.42890 1.43220 1.43318 1.43690 Alpha virt. eigenvalues -- 1.43957 1.44331 1.44596 1.44885 1.45310 Alpha virt. eigenvalues -- 1.45697 1.45954 1.46255 1.46564 1.46645 Alpha virt. eigenvalues -- 1.47123 1.47315 1.47519 1.48004 1.48567 Alpha virt. eigenvalues -- 1.49014 1.49196 1.49273 1.49457 1.50466 Alpha virt. eigenvalues -- 1.50773 1.51360 1.51725 1.52301 1.52978 Alpha virt. eigenvalues -- 1.53196 1.53599 1.53953 1.54289 1.54451 Alpha virt. eigenvalues -- 1.54866 1.55078 1.55670 1.55787 1.55936 Alpha virt. eigenvalues -- 1.56293 1.56522 1.56643 1.57091 1.57530 Alpha virt. eigenvalues -- 1.57771 1.58068 1.58536 1.58897 1.59250 Alpha virt. eigenvalues -- 1.59453 1.59620 1.59675 1.59860 1.60022 Alpha virt. eigenvalues -- 1.60080 1.60764 1.60970 1.61276 1.61670 Alpha virt. eigenvalues -- 1.61943 1.61992 1.62241 1.62639 1.62885 Alpha virt. eigenvalues -- 1.63561 1.63801 1.64078 1.64138 1.64717 Alpha virt. eigenvalues -- 1.64948 1.65469 1.65659 1.65939 1.66206 Alpha virt. eigenvalues -- 1.66334 1.66624 1.67208 1.67674 1.67686 Alpha virt. eigenvalues -- 1.68058 1.68263 1.68293 1.68702 1.68887 Alpha virt. eigenvalues -- 1.69460 1.69610 1.69985 1.70276 1.70336 Alpha virt. eigenvalues -- 1.70955 1.71233 1.71532 1.71594 1.72371 Alpha virt. eigenvalues -- 1.72420 1.72686 1.73175 1.73609 1.73753 Alpha virt. eigenvalues -- 1.74117 1.74331 1.74895 1.74996 1.75232 Alpha virt. eigenvalues -- 1.75751 1.75994 1.76326 1.76861 1.77004 Alpha virt. eigenvalues -- 1.77100 1.77502 1.77986 1.78800 1.79084 Alpha virt. eigenvalues -- 1.79240 1.79567 1.80058 1.80144 1.80277 Alpha virt. eigenvalues -- 1.81099 1.81272 1.81671 1.81862 1.82423 Alpha virt. eigenvalues -- 1.82665 1.82961 1.83254 1.83557 1.83767 Alpha virt. eigenvalues -- 1.83946 1.84323 1.84881 1.85099 1.85527 Alpha virt. eigenvalues -- 1.86443 1.86783 1.87107 1.87269 1.87805 Alpha virt. eigenvalues -- 1.88104 1.88459 1.88693 1.88980 1.89514 Alpha virt. eigenvalues -- 1.89787 1.90226 1.90614 1.91120 1.91530 Alpha virt. eigenvalues -- 1.91763 1.92030 1.93049 1.93174 1.93356 Alpha virt. eigenvalues -- 1.93895 1.94190 1.94683 1.95432 1.96037 Alpha virt. eigenvalues -- 1.96459 1.96871 1.97131 1.97785 1.98708 Alpha virt. eigenvalues -- 1.99215 1.99408 1.99890 2.00229 2.00974 Alpha virt. eigenvalues -- 2.01085 2.01665 2.02288 2.02624 2.03072 Alpha virt. eigenvalues -- 2.03614 2.04044 2.04524 2.04772 2.05360 Alpha virt. eigenvalues -- 2.06153 2.06647 2.06849 2.07550 2.07653 Alpha virt. eigenvalues -- 2.08127 2.08532 2.09301 2.09474 2.09893 Alpha virt. eigenvalues -- 2.10506 2.10850 2.11384 2.11873 2.12411 Alpha virt. eigenvalues -- 2.12541 2.12772 2.12915 2.13810 2.14243 Alpha virt. eigenvalues -- 2.15081 2.15509 2.16158 2.16251 2.16534 Alpha virt. eigenvalues -- 2.17721 2.18369 2.18533 2.18990 2.19292 Alpha virt. eigenvalues -- 2.19863 2.20767 2.21497 2.22227 2.22547 Alpha virt. eigenvalues -- 2.22877 2.23439 2.23603 2.23829 2.24929 Alpha virt. eigenvalues -- 2.25155 2.25535 2.25893 2.26515 2.26765 Alpha virt. eigenvalues -- 2.27201 2.27479 2.27731 2.28059 2.29328 Alpha virt. eigenvalues -- 2.29621 2.29820 2.30941 2.31311 2.31408 Alpha virt. eigenvalues -- 2.32497 2.32904 2.33259 2.33450 2.34496 Alpha virt. eigenvalues -- 2.34592 2.35411 2.35808 2.36399 2.36423 Alpha virt. eigenvalues -- 2.37133 2.38164 2.38464 2.39155 2.39973 Alpha virt. eigenvalues -- 2.40219 2.41444 2.41976 2.42470 2.42546 Alpha virt. eigenvalues -- 2.43250 2.44105 2.44670 2.45575 2.46890 Alpha virt. eigenvalues -- 2.47272 2.47984 2.48841 2.49005 2.49424 Alpha virt. eigenvalues -- 2.49612 2.50943 2.51779 2.52271 2.52715 Alpha virt. eigenvalues -- 2.53753 2.54360 2.54789 2.55070 2.55672 Alpha virt. eigenvalues -- 2.56298 2.56533 2.57557 2.58063 2.58404 Alpha virt. eigenvalues -- 2.59045 2.59624 2.60262 2.60625 2.61311 Alpha virt. eigenvalues -- 2.61682 2.62628 2.62940 2.63095 2.63726 Alpha virt. eigenvalues -- 2.64557 2.65611 2.66272 2.66465 2.67008 Alpha virt. eigenvalues -- 2.67492 2.67711 2.68126 2.69000 2.69321 Alpha virt. eigenvalues -- 2.70085 2.70247 2.70360 2.71491 2.71648 Alpha virt. eigenvalues -- 2.72615 2.72846 2.73314 2.74234 2.74526 Alpha virt. eigenvalues -- 2.74827 2.75466 2.76054 2.76332 2.76733 Alpha virt. eigenvalues -- 2.77366 2.77686 2.77720 2.78226 2.78542 Alpha virt. eigenvalues -- 2.79386 2.79888 2.79988 2.80845 2.81385 Alpha virt. eigenvalues -- 2.82013 2.82200 2.82568 2.83225 2.83928 Alpha virt. eigenvalues -- 2.84078 2.84437 2.84966 2.85564 2.85982 Alpha virt. eigenvalues -- 2.86559 2.87006 2.87460 2.87778 2.88168 Alpha virt. eigenvalues -- 2.88818 2.89053 2.89617 2.90057 2.90242 Alpha virt. eigenvalues -- 2.90982 2.91296 2.91610 2.92104 2.92392 Alpha virt. eigenvalues -- 2.92580 2.93111 2.93440 2.93888 2.94047 Alpha virt. eigenvalues -- 2.94414 2.94565 2.94990 2.95376 2.96319 Alpha virt. eigenvalues -- 2.96431 2.97306 2.97710 2.97915 2.98132 Alpha virt. eigenvalues -- 2.98385 2.98819 2.99026 2.99326 2.99799 Alpha virt. eigenvalues -- 2.99926 3.00369 3.00569 3.01106 3.01453 Alpha virt. eigenvalues -- 3.01977 3.02035 3.02769 3.03343 3.03899 Alpha virt. eigenvalues -- 3.04335 3.05021 3.05483 3.05883 3.06076 Alpha virt. eigenvalues -- 3.06223 3.07023 3.07414 3.07933 3.08626 Alpha virt. eigenvalues -- 3.08862 3.09135 3.09816 3.09997 3.10166 Alpha virt. eigenvalues -- 3.10435 3.10982 3.11677 3.12114 3.12458 Alpha virt. eigenvalues -- 3.12632 3.13218 3.13274 3.14304 3.14423 Alpha virt. eigenvalues -- 3.14644 3.15332 3.15526 3.15895 3.15966 Alpha virt. eigenvalues -- 3.16858 3.17451 3.17750 3.18370 3.18505 Alpha virt. eigenvalues -- 3.18640 3.19826 3.19906 3.20304 3.20373 Alpha virt. eigenvalues -- 3.20729 3.20799 3.21120 3.21515 3.22178 Alpha virt. eigenvalues -- 3.22374 3.22555 3.23059 3.23238 3.23820 Alpha virt. eigenvalues -- 3.23969 3.24429 3.24783 3.24791 3.25762 Alpha virt. eigenvalues -- 3.25787 3.25960 3.26253 3.26612 3.26941 Alpha virt. eigenvalues -- 3.27292 3.27650 3.28090 3.28346 3.28735 Alpha virt. eigenvalues -- 3.28998 3.29262 3.29310 3.29674 3.30270 Alpha virt. eigenvalues -- 3.30526 3.31032 3.31158 3.31563 3.32126 Alpha virt. eigenvalues -- 3.32211 3.32641 3.33011 3.33880 3.34064 Alpha virt. eigenvalues -- 3.34312 3.34625 3.34982 3.35489 3.36067 Alpha virt. eigenvalues -- 3.36199 3.36626 3.37172 3.37502 3.37773 Alpha virt. eigenvalues -- 3.38487 3.38509 3.38913 3.39189 3.39730 Alpha virt. eigenvalues -- 3.39866 3.39975 3.40154 3.40522 3.40700 Alpha virt. eigenvalues -- 3.41146 3.41672 3.41789 3.42488 3.43068 Alpha virt. eigenvalues -- 3.43315 3.43615 3.43926 3.44173 3.44631 Alpha virt. eigenvalues -- 3.44881 3.45264 3.45455 3.45929 3.46465 Alpha virt. eigenvalues -- 3.46806 3.47055 3.47553 3.47627 3.48518 Alpha virt. eigenvalues -- 3.48626 3.48957 3.49113 3.49968 3.50218 Alpha virt. eigenvalues -- 3.50630 3.50779 3.51484 3.51582 3.51842 Alpha virt. eigenvalues -- 3.52429 3.52842 3.52926 3.53197 3.53625 Alpha virt. eigenvalues -- 3.54563 3.54673 3.54941 3.55492 3.55847 Alpha virt. eigenvalues -- 3.56211 3.56602 3.57077 3.57485 3.57599 Alpha virt. eigenvalues -- 3.58025 3.58133 3.58816 3.59214 3.59430 Alpha virt. eigenvalues -- 3.59873 3.60368 3.60723 3.60869 3.61205 Alpha virt. eigenvalues -- 3.61542 3.61763 3.62141 3.62555 3.62666 Alpha virt. eigenvalues -- 3.63326 3.63400 3.63742 3.64032 3.64678 Alpha virt. eigenvalues -- 3.64999 3.65278 3.65512 3.66245 3.66732 Alpha virt. eigenvalues -- 3.66914 3.67411 3.67685 3.68215 3.68506 Alpha virt. eigenvalues -- 3.68851 3.69483 3.69750 3.70112 3.70323 Alpha virt. eigenvalues -- 3.70528 3.70789 3.71382 3.71576 3.72065 Alpha virt. eigenvalues -- 3.72489 3.72888 3.73150 3.73882 3.74322 Alpha virt. eigenvalues -- 3.74776 3.75106 3.75534 3.75969 3.76142 Alpha virt. eigenvalues -- 3.76745 3.76857 3.77371 3.77688 3.78610 Alpha virt. eigenvalues -- 3.78772 3.79315 3.79379 3.80104 3.80215 Alpha virt. eigenvalues -- 3.80768 3.80928 3.81093 3.81947 3.82316 Alpha virt. eigenvalues -- 3.82485 3.83402 3.84312 3.84379 3.84712 Alpha virt. eigenvalues -- 3.85632 3.86556 3.86657 3.86977 3.87237 Alpha virt. eigenvalues -- 3.87784 3.88084 3.88724 3.88933 3.89294 Alpha virt. eigenvalues -- 3.89588 3.89917 3.90574 3.91296 3.91532 Alpha virt. eigenvalues -- 3.92225 3.92570 3.93052 3.93346 3.94025 Alpha virt. eigenvalues -- 3.94664 3.94951 3.95388 3.95803 3.96032 Alpha virt. eigenvalues -- 3.96419 3.96621 3.97170 3.97316 3.98017 Alpha virt. eigenvalues -- 3.98112 3.98506 3.98778 3.99368 3.99515 Alpha virt. eigenvalues -- 3.99710 4.00310 4.00460 4.00671 4.01087 Alpha virt. eigenvalues -- 4.01603 4.01890 4.02192 4.02859 4.03098 Alpha virt. eigenvalues -- 4.03736 4.04220 4.04609 4.04908 4.05597 Alpha virt. eigenvalues -- 4.06013 4.06135 4.06271 4.06835 4.07089 Alpha virt. eigenvalues -- 4.07207 4.07670 4.08212 4.08762 4.09013 Alpha virt. eigenvalues -- 4.09282 4.09715 4.09917 4.10382 4.10825 Alpha virt. eigenvalues -- 4.11411 4.11486 4.12333 4.12720 4.12850 Alpha virt. eigenvalues -- 4.14127 4.15285 4.15654 4.15897 4.16653 Alpha virt. eigenvalues -- 4.17215 4.17630 4.18182 4.18723 4.19383 Alpha virt. eigenvalues -- 4.19545 4.20515 4.21117 4.21815 4.22253 Alpha virt. eigenvalues -- 4.23228 4.23420 4.23934 4.24049 4.24942 Alpha virt. eigenvalues -- 4.25081 4.25414 4.26073 4.26745 4.27123 Alpha virt. eigenvalues -- 4.27423 4.27876 4.28395 4.28918 4.29111 Alpha virt. eigenvalues -- 4.29491 4.30256 4.30512 4.30698 4.31700 Alpha virt. eigenvalues -- 4.31746 4.32547 4.32727 4.33063 4.33572 Alpha virt. eigenvalues -- 4.34202 4.34849 4.35360 4.35471 4.36274 Alpha virt. eigenvalues -- 4.36552 4.37152 4.37498 4.38012 4.38192 Alpha virt. eigenvalues -- 4.39083 4.39508 4.39879 4.39993 4.41007 Alpha virt. eigenvalues -- 4.41170 4.41830 4.42010 4.42552 4.42888 Alpha virt. eigenvalues -- 4.43831 4.44146 4.44659 4.44959 4.45264 Alpha virt. eigenvalues -- 4.46022 4.46678 4.46936 4.47247 4.47639 Alpha virt. eigenvalues -- 4.48467 4.49036 4.49394 4.49429 4.50261 Alpha virt. eigenvalues -- 4.50656 4.50765 4.51556 4.51880 4.52666 Alpha virt. eigenvalues -- 4.53001 4.53575 4.53773 4.53875 4.54035 Alpha virt. eigenvalues -- 4.54330 4.54601 4.54796 4.55301 4.55793 Alpha virt. eigenvalues -- 4.55958 4.56389 4.56808 4.57366 4.57874 Alpha virt. eigenvalues -- 4.58020 4.58301 4.58703 4.59291 4.59435 Alpha virt. eigenvalues -- 4.59677 4.59955 4.60231 4.60535 4.60889 Alpha virt. eigenvalues -- 4.61034 4.61549 4.62038 4.62202 4.62444 Alpha virt. eigenvalues -- 4.62957 4.63000 4.63743 4.63779 4.64575 Alpha virt. eigenvalues -- 4.64827 4.65203 4.65713 4.66709 4.66830 Alpha virt. eigenvalues -- 4.66952 4.67793 4.68148 4.68223 4.69184 Alpha virt. eigenvalues -- 4.69386 4.69662 4.70717 4.71042 4.71382 Alpha virt. eigenvalues -- 4.71665 4.72221 4.72840 4.73117 4.74445 Alpha virt. eigenvalues -- 4.74749 4.74971 4.75300 4.76543 4.77039 Alpha virt. eigenvalues -- 4.77935 4.78217 4.78597 4.78922 4.79496 Alpha virt. eigenvalues -- 4.80012 4.80673 4.81141 4.81538 4.81761 Alpha virt. eigenvalues -- 4.82594 4.83198 4.84208 4.84718 4.85536 Alpha virt. eigenvalues -- 4.86146 4.86416 4.86924 4.87153 4.87621 Alpha virt. eigenvalues -- 4.88311 4.88822 4.89285 4.89863 4.90515 Alpha virt. eigenvalues -- 4.91094 4.92505 4.93022 4.93937 4.94613 Alpha virt. eigenvalues -- 4.95461 4.96049 4.96344 4.96780 4.97539 Alpha virt. eigenvalues -- 4.98105 4.98894 4.99057 5.00262 5.00589 Alpha virt. eigenvalues -- 5.01017 5.01642 5.01826 5.02136 5.02279 Alpha virt. eigenvalues -- 5.02882 5.03724 5.03992 5.04325 5.04514 Alpha virt. eigenvalues -- 5.05204 5.05577 5.05811 5.05991 5.06545 Alpha virt. eigenvalues -- 5.06887 5.07937 5.08671 5.08995 5.09501 Alpha virt. eigenvalues -- 5.09765 5.10576 5.10856 5.11322 5.11746 Alpha virt. eigenvalues -- 5.12024 5.12159 5.12234 5.12735 5.12850 Alpha virt. eigenvalues -- 5.13101 5.13449 5.13529 5.14135 5.14521 Alpha virt. eigenvalues -- 5.14810 5.15178 5.15421 5.15743 5.16262 Alpha virt. eigenvalues -- 5.16956 5.17161 5.17770 5.18150 5.18260 Alpha virt. eigenvalues -- 5.18543 5.19447 5.19938 5.20082 5.20847 Alpha virt. eigenvalues -- 5.21390 5.21578 5.21950 5.22771 5.23203 Alpha virt. eigenvalues -- 5.23426 5.23639 5.24664 5.25553 5.26463 Alpha virt. eigenvalues -- 5.27048 5.27437 5.28204 5.28667 5.30487 Alpha virt. eigenvalues -- 5.30601 5.31541 5.31616 5.31918 5.32370 Alpha virt. eigenvalues -- 5.33219 5.33595 5.34437 5.35232 5.35822 Alpha virt. eigenvalues -- 5.36259 5.37400 5.37674 5.38072 5.38602 Alpha virt. eigenvalues -- 5.40152 5.40851 5.41638 5.43618 5.44504 Alpha virt. eigenvalues -- 5.45532 5.45812 5.46984 5.47144 5.48195 Alpha virt. eigenvalues -- 5.49688 5.50478 5.51043 5.51580 5.52009 Alpha virt. eigenvalues -- 5.52474 5.53069 5.54208 5.54915 5.55629 Alpha virt. eigenvalues -- 5.55941 5.56056 5.56643 5.57235 5.57496 Alpha virt. eigenvalues -- 5.57854 5.58441 5.59112 5.60346 5.60744 Alpha virt. eigenvalues -- 5.61465 5.61743 5.62642 5.63639 5.64007 Alpha virt. eigenvalues -- 5.64878 5.65273 5.65377 5.65546 5.66260 Alpha virt. eigenvalues -- 5.66393 5.66829 5.67189 5.67450 5.67700 Alpha virt. eigenvalues -- 5.67762 5.68745 5.69072 5.69596 5.69727 Alpha virt. eigenvalues -- 5.70232 5.70646 5.71003 5.71778 5.72092 Alpha virt. eigenvalues -- 5.72434 5.72622 5.73113 5.73628 5.74105 Alpha virt. eigenvalues -- 5.74485 5.74729 5.74931 5.75050 5.75277 Alpha virt. eigenvalues -- 5.75593 5.75817 5.76213 5.76428 5.77010 Alpha virt. eigenvalues -- 5.77352 5.77708 5.77851 5.78371 5.78558 Alpha virt. eigenvalues -- 5.78681 5.79323 5.79648 5.80131 5.80899 Alpha virt. eigenvalues -- 5.81528 5.81850 5.82221 5.82451 5.82793 Alpha virt. eigenvalues -- 5.83227 5.84211 5.84597 5.85548 5.86274 Alpha virt. eigenvalues -- 5.86930 5.87150 5.87857 5.88655 5.88897 Alpha virt. eigenvalues -- 5.90585 5.91114 5.92365 5.92514 5.92886 Alpha virt. eigenvalues -- 5.93049 5.93850 5.94619 5.95206 5.95774 Alpha virt. eigenvalues -- 5.96321 5.96498 5.97818 5.98469 5.98780 Alpha virt. eigenvalues -- 5.99086 5.99773 6.00792 6.01056 6.02023 Alpha virt. eigenvalues -- 6.02483 6.04332 6.05358 6.05686 6.06459 Alpha virt. eigenvalues -- 6.06758 6.07628 6.07828 6.07993 6.08496 Alpha virt. eigenvalues -- 6.09364 6.09927 6.10114 6.10220 6.10728 Alpha virt. eigenvalues -- 6.12027 6.12237 6.12328 6.12671 6.12852 Alpha virt. eigenvalues -- 6.13621 6.14486 6.15632 6.15861 6.16793 Alpha virt. eigenvalues -- 6.18484 6.19456 6.19975 6.20244 6.21017 Alpha virt. eigenvalues -- 6.22386 6.23421 6.24402 6.25459 6.25917 Alpha virt. eigenvalues -- 6.28698 6.29672 6.30799 6.32357 6.33847 Alpha virt. eigenvalues -- 6.34831 6.37775 6.38661 6.39279 6.39637 Alpha virt. eigenvalues -- 6.42386 6.45154 6.45760 6.49684 6.53821 Alpha virt. eigenvalues -- 6.55750 6.57357 6.58175 6.60834 6.61915 Alpha virt. eigenvalues -- 6.64788 6.73663 6.94565 6.95898 6.96878 Alpha virt. eigenvalues -- 6.99708 7.01007 7.02745 7.03572 7.04971 Alpha virt. eigenvalues -- 7.05321 7.06459 7.07368 7.10337 7.11497 Alpha virt. eigenvalues -- 7.14022 7.14530 7.15557 7.17533 7.18872 Alpha virt. eigenvalues -- 7.18970 7.20886 7.24145 7.25038 7.25822 Alpha virt. eigenvalues -- 7.29201 9.22611 9.25885 9.34615 9.35878 Alpha virt. eigenvalues -- 9.46009 9.48122 9.54532 9.62382 9.67819 Alpha virt. eigenvalues -- 9.68421 9.78587 9.80956 11.92442 11.93942 Alpha virt. eigenvalues -- 11.94014 11.94479 11.95495 11.96288 11.96404 Alpha virt. eigenvalues -- 11.97572 11.99353 12.19154 12.22395 12.23766 Alpha virt. eigenvalues -- 12.29713 12.33148 12.51796 12.56526 16.17589 Alpha virt. eigenvalues -- 19.23628 19.26791 19.68775 19.72992 23.08402 Alpha virt. eigenvalues -- 23.14721 23.17224 23.18090 23.22390 23.26668 Alpha virt. eigenvalues -- 23.33260 23.38481 23.40452 23.45120 23.49791 Alpha virt. eigenvalues -- 23.53458 23.56883 23.84633 23.84764 23.85317 Alpha virt. eigenvalues -- 23.88607 23.89390 23.90617 23.91457 23.94097 Alpha virt. eigenvalues -- 23.96180 23.98381 24.05790 24.06875 24.08248 Alpha virt. eigenvalues -- 24.19946 33.23277 33.26124 33.34927 33.52460 Alpha virt. eigenvalues -- 33.53676 33.55360 Condensed to atoms (all electrons): Mulliken charges: 1 1 Ni 0.651434 2 S -0.511750 3 S -0.158452 4 S -0.153808 5 S -0.526958 6 N 0.058716 7 N 0.276227 8 N 0.048669 9 N 0.222644 10 N 0.106997 11 N 0.153101 12 B -0.422207 13 C -0.373383 14 C -0.148421 15 H 0.132433 16 C -0.004586 17 H 0.149971 18 C 0.189691 19 C -0.157889 20 H 0.107581 21 H 0.003270 22 H 0.068481 23 C -0.302077 24 H 0.100423 25 H 0.101602 26 H 0.050600 27 C -0.352008 28 H 0.098869 29 H 0.106398 30 H 0.097233 31 C -0.227976 32 C -0.136902 33 H 0.168721 34 C 0.001252 35 H 0.144398 36 C 0.192383 37 C -0.042060 38 H 0.097937 39 H -0.042582 40 H 0.008903 41 C -0.322721 42 H 0.097746 43 H 0.061858 44 H 0.098018 45 C -0.357556 46 H 0.094363 47 H 0.097972 48 H 0.108744 49 C 0.142868 50 H 0.132245 51 C -0.027021 52 H 0.172010 53 C -0.034930 54 H 0.143578 55 C 0.135141 56 C -0.186380 57 H 0.109971 58 H 0.000717 59 H 0.110220 60 C -0.340200 61 H 0.102576 62 H 0.109541 63 H 0.101548 64 C -0.275859 65 H 0.108392 66 H 0.110741 67 H 0.014477 68 C 0.079286 69 C -0.254235 70 H 0.134027 71 C -0.216598 72 H 0.136265 73 C -0.121244 74 H 0.131906 75 C -0.239712 76 H 0.139264 77 C -0.156206 78 H 0.082316 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.651434 2 S -0.511750 3 S -0.158452 4 S -0.153808 5 S -0.526958 6 N 0.058716 7 N 0.276227 8 N 0.048669 9 N 0.222644 10 N 0.106997 11 N 0.153101 12 B -0.422207 13 C -0.373383 14 C -0.015989 16 C 0.145385 18 C 0.189691 19 C 0.021443 23 C -0.049452 27 C -0.049508 31 C -0.227976 32 C 0.031819 34 C 0.145650 36 C 0.192383 37 C 0.022198 41 C -0.065099 45 C -0.056477 49 C 0.275113 51 C 0.144989 53 C 0.108648 55 C 0.135141 56 C 0.034528 60 C -0.026535 64 C -0.042248 68 C 0.079286 69 C -0.120209 71 C -0.080333 73 C 0.010662 75 C -0.100448 77 C -0.073890 Electronic spatial extent (au): = 19984.6966 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.2393 Y= 1.6148 Z= -0.1103 Tot= 11.3552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -302.1614 YY= -217.6754 ZZ= -258.0296 XY= 1.2947 XZ= 0.6507 YZ= 0.4561 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8726 YY= 41.6134 ZZ= 1.2592 XY= 1.2947 XZ= 0.6507 YZ= 0.4561 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 152.3221 YYY= 105.4817 ZZZ= 16.1819 XYY= -43.6682 XXY= -8.8510 XXZ= -6.3821 XZZ= 27.4126 YZZ= -73.8684 YYZ= -15.3975 XYZ= -12.9784 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10919.7206 YYYY= -9345.0654 ZZZZ= -6357.1150 XXXY= 74.9097 XXXZ= 41.7960 YYYX= -79.3371 YYYZ= 7.6881 ZZZX= 21.5534 ZZZY= -48.7828 XXYY= -3466.1928 XXZZ= -3052.7322 YYZZ= -2536.8120 XXYZ= 40.6310 YYXZ= -27.0744 ZZXY= 0.6873 N-N= 6.838931695363D+03 E-N=-2.432200626187D+04 KE= 4.489553921104D+03 Unable to Open any file for archive entry. 1\1\GINC-CX3-14-8\FOpt\RMN15L\def2TZVPP\C27H39B1N6Ni1S4\RZEPA\22-Feb-2 026\0\\# opt freq scrf=(cpcm,solvent=dichloromethane) def2tzvpp mn15l\ \ATAVOJ\\0,1\Ni,6.5793764961,4.67762221,6.2648849725\S,6.600440919,3.0 886124953,4.6891877823\S,4.9076151762,1.9966394978,5.0902381279\S,3.52 16963525,3.4933107573,5.0349779717\S,4.3406934628,4.8106783689,6.41496 17633\N,7.3218351704,7.3117809745,6.097187979\N,6.1890048136,7.2268400 032,7.961867291\N,9.0961338827,5.6192882371,5.5272091459\N,9.431022041 4,3.7322522695,6.5680316363\N,7.5208174985,6.3888086087,3.7097290959\N ,5.9447716265,5.9977541922,2.2397904976\B,8.3245061012,6.8649990298,4. 9868568649\C,6.722282186,6.4455123695,6.9748276945\C,7.0918399909,8.62 36567071,6.497451585\H,7.4663852731,9.4727006059,5.9344293237\C,6.3829 72076,8.5755332526,7.6535696306\H,6.0127457188,9.3725084284,8.28822551 06\C,5.640059293,6.8140807874,9.2947982818\C,5.9701096867,5.3458799929 ,9.5813275109\H,5.587971371,5.1050384688,10.5858305312\H,5.5141907058, 4.6583476804,8.8565885453\H,7.0634298598,5.1992134626,9.5775933087\C,4 .1265008189,7.0751052439,9.3297536897\H,3.7460712472,6.8568430836,10.3 405186979\H,3.9148490535,8.1338186277,9.1040837828\H,3.5987716529,6.43 9976905,8.6040746515\C,6.3325963056,7.6651323139,10.3817039994\H,6.044 4512382,7.2680419622,11.3670829679\H,7.4284646525,7.6041235297,10.2836 182871\H,6.0274304223,8.7214974241,10.3466241464\C,8.464111909,4.62517 34183,6.2135437672\C,10.4483603163,5.3246245406,5.4085881276\H,11.1389 677688,5.9776146177,4.8837873735\C,10.6627391261,4.1508730861,6.059818 8038\H,11.5744916378,3.5843755502,6.2139281633\C,9.3137945197,2.500820 0547,7.4113510609\C,7.9063120979,2.34788262,8.0001546095\H,7.929891744 5,1.4833553641,8.6829277499\H,7.6197248833,3.2391147867,8.5782890439\H ,7.1478175791,2.1642564175,7.2269507335\C,9.655201454,1.2793080589,6.5 419693748\H,9.5914023691,0.368368034,7.1580757962\H,8.941123745,1.1989 763994,5.7076426583\H,10.6779821063,1.3498656834,6.1374042789\C,10.314 6176378,2.6301609898,8.5766449267\H,10.2141366925,1.7500966014,9.23041 45494\H,11.3572335564,2.6746864693,8.2270876129\H,10.0980047104,3.5351 06451,9.1681100376\C,6.2127543552,6.4881254297,3.4619280686\H,5.481049 9599,6.8780398823,4.1634614431\C,8.1126718257,5.7954846358,2.611117907 1\H,9.1834913446,5.6100136068,2.5815491219\C,7.1358877161,5.5502419244 ,1.6890115562\H,7.1783264092,5.100305238,0.7031809278\C,4.6143631327,5 .9110435186,1.5562477851\C,3.5357904084,6.4946033854,2.4738137768\H,2. 5683230188,6.4058053861,1.9584949116\H,3.474839853,5.9440083316,3.4257 475903\H,3.7196557681,7.5624413482,2.6759389354\C,4.6980884023,6.72632 7132,0.2558193757\H,3.7256728932,6.6748193201,-0.2572215571\H,4.929173 5652,7.7813027287,0.4717848036\H,5.4653966707,6.3225860171,-0.42322792 66\C,4.3354946735,4.4294364968,1.2541811905\H,3.3383876265,4.341915591 3,0.7958017391\H,5.0744405497,4.0249585671,0.5442275375\H,4.3603694086 ,3.8355274556,2.1814701901\C,9.3367179373,8.0767596848,4.6107845843\C, 10.242286252,8.5305230778,5.596628158\H,10.2625223011,8.0221858493,6.5 697913011\C,11.1033291193,9.6081625745,5.3695690402\H,11.7940372483,9. 9340367122,6.1525897006\C,11.0764398741,10.2733777634,4.1341484542\H,1 1.747553083,11.1165590344,3.9487573139\C,10.1821873945,9.8532468629,3. 1442556311\H,10.1490502022,10.3706326982,2.1811185782\C,9.3232720204,8 .7689458466,3.3856631154\H,8.6260780388,8.4666272673,2.5962528054\\Ver sion=ES64L-G16RevC.01\State=1-A\HF=-4506.1511012\RMSD=2.493e-09\RMSF=7 .929e-06\Dipole=2.8050899,3.3468849,-0.9424625\Quadrupole=-11.3487427, -14.3794269,25.7281696,-18.7068621,10.7956069,-4.8029126\PG=C01 [X(C27 H39B1N6Ni1S4)]\\@ The archive entry for this job was punched. YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 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 682 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 682 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 682 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 1139 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 1139 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 1139 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 2046 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 78 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 78 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 78 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 78 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 78 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 78 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 312 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 78 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 78 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 78 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 78 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 78 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 78 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 78 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 78 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 234 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 234 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 11280 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 1840 to matrix element file. Write RED INT COORD VALS from file 0 offset 0 length 460 to matrix element file. Write RED INT COORD IFLAGS from file 0 offset 0 length 460 to matrix element file. Write RED INT COORD RFLAGS from file 0 offset 0 length 460 to matrix element file. Write RED INT COORD CONSTRAINT from file 0 offset 0 length 920 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 1679028 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 1679028 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 1679028 length 1679028 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 1679028 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 3356224 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 5037084 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 1832 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 3356224 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 1679028 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 1679028 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 1679028 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 1679028 to matrix element file. No 2e integrals to process. Job cpu time: 23 days 22 hours 6 minutes 21.0 seconds. Elapsed time: 0 days 4 hours 33 minutes 13.6 seconds. File lengths (MBytes): RWF= 2544 Int= 0 D2E= 0 Chk= 256 Scr= 16 Normal termination of Gaussian 16 at Sun Feb 22 23:53:49 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,0,6.5793764961,4.67762221,6.2648849725 S,0,6.600440919,3.0886124953,4.6891877823 S,0,4.9076151762,1.9966394978,5.0902381279 S,0,3.5216963525,3.4933107573,5.0349779717 S,0,4.3406934628,4.8106783689,6.4149617633 N,0,7.3218351704,7.3117809745,6.097187979 N,0,6.1890048136,7.2268400032,7.961867291 N,0,9.0961338827,5.6192882371,5.5272091459 N,0,9.4310220414,3.7322522695,6.5680316363 N,0,7.5208174985,6.3888086087,3.7097290959 N,0,5.9447716265,5.9977541922,2.2397904976 B,0,8.3245061012,6.8649990298,4.9868568649 C,0,6.722282186,6.4455123695,6.9748276945 C,0,7.0918399909,8.6236567071,6.497451585 H,0,7.4663852731,9.4727006059,5.9344293237 C,0,6.382972076,8.5755332526,7.6535696306 H,0,6.0127457188,9.3725084284,8.2882255106 C,0,5.640059293,6.8140807874,9.2947982818 C,0,5.9701096867,5.3458799929,9.5813275109 H,0,5.587971371,5.1050384688,10.5858305312 H,0,5.5141907058,4.6583476804,8.8565885453 H,0,7.0634298598,5.1992134626,9.5775933087 C,0,4.1265008189,7.0751052439,9.3297536897 H,0,3.7460712472,6.8568430836,10.3405186979 H,0,3.9148490535,8.1338186277,9.1040837828 H,0,3.5987716529,6.439976905,8.6040746515 C,0,6.3325963056,7.6651323139,10.3817039994 H,0,6.0444512382,7.2680419622,11.3670829679 H,0,7.4284646525,7.6041235297,10.2836182871 H,0,6.0274304223,8.7214974241,10.3466241464 C,0,8.464111909,4.6251734183,6.2135437672 C,0,10.4483603163,5.3246245406,5.4085881276 H,0,11.1389677688,5.9776146177,4.8837873735 C,0,10.6627391261,4.1508730861,6.0598188038 H,0,11.5744916378,3.5843755502,6.2139281633 C,0,9.3137945197,2.5008200547,7.4113510609 C,0,7.9063120979,2.34788262,8.0001546095 H,0,7.9298917445,1.4833553641,8.6829277499 H,0,7.6197248833,3.2391147867,8.5782890439 H,0,7.1478175791,2.1642564175,7.2269507335 C,0,9.655201454,1.2793080589,6.5419693748 H,0,9.5914023691,0.368368034,7.1580757962 H,0,8.941123745,1.1989763994,5.7076426583 H,0,10.6779821063,1.3498656834,6.1374042789 C,0,10.3146176378,2.6301609898,8.5766449267 H,0,10.2141366925,1.7500966014,9.2304145494 H,0,11.3572335564,2.6746864693,8.2270876129 H,0,10.0980047104,3.535106451,9.1681100376 C,0,6.2127543552,6.4881254297,3.4619280686 H,0,5.4810499599,6.8780398823,4.1634614431 C,0,8.1126718257,5.7954846358,2.6111179071 H,0,9.1834913446,5.6100136068,2.5815491219 C,0,7.1358877161,5.5502419244,1.6890115562 H,0,7.1783264092,5.100305238,0.7031809278 C,0,4.6143631327,5.9110435186,1.5562477851 C,0,3.5357904084,6.4946033854,2.4738137768 H,0,2.5683230188,6.4058053861,1.9584949116 H,0,3.474839853,5.9440083316,3.4257475903 H,0,3.7196557681,7.5624413482,2.6759389354 C,0,4.6980884023,6.726327132,0.2558193757 H,0,3.7256728932,6.6748193201,-0.2572215571 H,0,4.9291735652,7.7813027287,0.4717848036 H,0,5.4653966707,6.3225860171,-0.4232279266 C,0,4.3354946735,4.4294364968,1.2541811905 H,0,3.3383876265,4.3419155913,0.7958017391 H,0,5.0744405497,4.0249585671,0.5442275375 H,0,4.3603694086,3.8355274556,2.1814701901 C,0,9.3367179373,8.0767596848,4.6107845843 C,0,10.242286252,8.5305230778,5.596628158 H,0,10.2625223011,8.0221858493,6.5697913011 C,0,11.1033291193,9.6081625745,5.3695690402 H,0,11.7940372483,9.9340367122,6.1525897006 C,0,11.0764398741,10.2733777634,4.1341484542 H,0,11.747553083,11.1165590344,3.9487573139 C,0,10.1821873945,9.8532468629,3.1442556311 H,0,10.1490502022,10.3706326982,2.1811185782 C,0,9.3232720204,8.7689458466,3.3856631154 H,0,8.6260780388,8.4666272673,2.5962528054 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2379 calculate D2E/DX2 analytically ! ! R2 R(1,5) 2.2476 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.9105 calculate D2E/DX2 analytically ! ! R4 R(1,31) 1.8862 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.054 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.0406 calculate D2E/DX2 analytically ! ! R7 R(4,5) 2.0762 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.5613 calculate D2E/DX2 analytically ! ! R9 R(6,13) 1.3712 calculate D2E/DX2 analytically ! ! R10 R(6,14) 1.3907 calculate D2E/DX2 analytically ! ! R11 R(7,13) 1.3672 calculate D2E/DX2 analytically ! ! R12 R(7,16) 1.397 calculate D2E/DX2 analytically ! ! R13 R(7,18) 1.4995 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.5618 calculate D2E/DX2 analytically ! ! R15 R(8,31) 1.3634 calculate D2E/DX2 analytically ! ! R16 R(8,32) 1.389 calculate D2E/DX2 analytically ! ! R17 R(9,31) 1.363 calculate D2E/DX2 analytically ! ! R18 R(9,34) 1.3967 calculate D2E/DX2 analytically ! ! R19 R(9,36) 1.4971 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.5823 calculate D2E/DX2 analytically ! ! R21 R(10,49) 1.335 calculate D2E/DX2 analytically ! ! R22 R(10,51) 1.3818 calculate D2E/DX2 analytically ! ! R23 R(11,49) 1.3438 calculate D2E/DX2 analytically ! ! R24 R(11,53) 1.3865 calculate D2E/DX2 analytically ! ! R25 R(11,55) 1.4982 calculate D2E/DX2 analytically ! ! R26 R(12,68) 1.6231 calculate D2E/DX2 analytically ! ! R27 R(14,15) 1.0854 calculate D2E/DX2 analytically ! ! R28 R(14,16) 1.357 calculate D2E/DX2 analytically ! ! R29 R(16,17) 1.084 calculate D2E/DX2 analytically ! ! R30 R(18,19) 1.5319 calculate D2E/DX2 analytically ! ! R31 R(18,23) 1.5363 calculate D2E/DX2 analytically ! ! R32 R(18,27) 1.5444 calculate D2E/DX2 analytically ! ! R33 R(19,20) 1.1014 calculate D2E/DX2 analytically ! ! R34 R(19,21) 1.0981 calculate D2E/DX2 analytically ! ! R35 R(19,22) 1.1031 calculate D2E/DX2 analytically ! ! R36 R(23,24) 1.1018 calculate D2E/DX2 analytically ! ! R37 R(23,25) 1.103 calculate D2E/DX2 analytically ! ! R38 R(23,26) 1.0993 calculate D2E/DX2 analytically ! ! R39 R(27,28) 1.1008 calculate D2E/DX2 analytically ! ! R40 R(27,29) 1.1019 calculate D2E/DX2 analytically ! ! R41 R(27,30) 1.1001 calculate D2E/DX2 analytically ! ! R42 R(32,33) 1.0857 calculate D2E/DX2 analytically ! ! R43 R(32,34) 1.3593 calculate D2E/DX2 analytically ! ! R44 R(34,35) 1.0844 calculate D2E/DX2 analytically ! ! R45 R(36,37) 1.5333 calculate D2E/DX2 analytically ! ! R46 R(36,41) 1.5377 calculate D2E/DX2 analytically ! ! R47 R(36,45) 1.5415 calculate D2E/DX2 analytically ! ! R48 R(37,38) 1.1019 calculate D2E/DX2 analytically ! ! R49 R(37,39) 1.1003 calculate D2E/DX2 analytically ! ! R50 R(37,40) 1.0986 calculate D2E/DX2 analytically ! ! R51 R(41,42) 1.1016 calculate D2E/DX2 analytically ! ! R52 R(41,43) 1.1011 calculate D2E/DX2 analytically ! ! R53 R(41,44) 1.1021 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) 1.1026 calculate D2E/DX2 analytically ! ! R57 R(49,50) 1.0861 calculate D2E/DX2 analytically ! ! R58 R(51,52) 1.0872 calculate D2E/DX2 analytically ! ! R59 R(51,53) 1.3655 calculate D2E/DX2 analytically ! ! R60 R(53,54) 1.0845 calculate D2E/DX2 analytically ! ! R61 R(55,56) 1.5316 calculate D2E/DX2 analytically ! ! R62 R(55,60) 1.5371 calculate D2E/DX2 analytically ! ! R63 R(55,64) 1.5376 calculate D2E/DX2 analytically ! ! R64 R(56,57) 1.0997 calculate D2E/DX2 analytically ! ! R65 R(56,58) 1.1014 calculate D2E/DX2 analytically ! ! R66 R(56,59) 1.1022 calculate D2E/DX2 analytically ! ! R67 R(60,61) 1.1007 calculate D2E/DX2 analytically ! ! R68 R(60,62) 1.1014 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) 1.1017 calculate D2E/DX2 analytically ! ! R72 R(64,67) 1.1015 calculate D2E/DX2 analytically ! ! R73 R(68,69) 1.4135 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) 1.3986 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) 1.0957 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 95.6482 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 156.635 calculate D2E/DX2 analytically ! ! A3 A(2,1,31) 87.2307 calculate D2E/DX2 analytically ! ! A4 A(5,1,13) 89.7084 calculate D2E/DX2 analytically ! ! A5 A(13,1,31) 87.7708 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 103.4295 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 99.4705 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 100.339 calculate D2E/DX2 analytically ! ! A9 A(1,5,4) 108.1168 calculate D2E/DX2 analytically ! ! A10 A(12,6,13) 123.7236 calculate D2E/DX2 analytically ! ! A11 A(12,6,14) 125.5069 calculate D2E/DX2 analytically ! ! A12 A(13,6,14) 109.8416 calculate D2E/DX2 analytically ! ! A13 A(13,7,16) 109.7702 calculate D2E/DX2 analytically ! ! A14 A(13,7,18) 128.8486 calculate D2E/DX2 analytically ! ! A15 A(16,7,18) 120.8473 calculate D2E/DX2 analytically ! ! A16 A(12,8,31) 121.7846 calculate D2E/DX2 analytically ! ! A17 A(12,8,32) 128.3623 calculate D2E/DX2 analytically ! ! A18 A(31,8,32) 109.8525 calculate D2E/DX2 analytically ! ! A19 A(31,9,34) 109.5492 calculate D2E/DX2 analytically ! ! A20 A(31,9,36) 129.0346 calculate D2E/DX2 analytically ! ! A21 A(34,9,36) 121.3702 calculate D2E/DX2 analytically ! ! A22 A(12,10,49) 128.6885 calculate D2E/DX2 analytically ! ! A23 A(12,10,51) 123.6002 calculate D2E/DX2 analytically ! ! A24 A(49,10,51) 107.7008 calculate D2E/DX2 analytically ! ! A25 A(49,11,53) 107.9226 calculate D2E/DX2 analytically ! ! A26 A(49,11,55) 127.8146 calculate D2E/DX2 analytically ! ! A27 A(53,11,55) 124.2588 calculate D2E/DX2 analytically ! ! A28 A(6,12,8) 107.4264 calculate D2E/DX2 analytically ! ! A29 A(6,12,10) 109.5066 calculate D2E/DX2 analytically ! ! A30 A(6,12,68) 110.5869 calculate D2E/DX2 analytically ! ! A31 A(8,12,10) 106.8674 calculate D2E/DX2 analytically ! ! A32 A(8,12,68) 111.5637 calculate D2E/DX2 analytically ! ! A33 A(10,12,68) 110.7582 calculate D2E/DX2 analytically ! ! A34 A(1,13,6) 112.3012 calculate D2E/DX2 analytically ! ! A35 A(1,13,7) 140.1711 calculate D2E/DX2 analytically ! ! A36 A(6,13,7) 105.7598 calculate D2E/DX2 analytically ! ! A37 A(6,14,15) 122.1078 calculate D2E/DX2 analytically ! ! A38 A(6,14,16) 107.3461 calculate D2E/DX2 analytically ! ! A39 A(15,14,16) 130.5359 calculate D2E/DX2 analytically ! ! A40 A(7,16,14) 107.1445 calculate D2E/DX2 analytically ! ! A41 A(7,16,17) 122.2198 calculate D2E/DX2 analytically ! ! A42 A(14,16,17) 130.629 calculate D2E/DX2 analytically ! ! A43 A(7,18,19) 110.562 calculate D2E/DX2 analytically ! ! A44 A(7,18,23) 109.5196 calculate D2E/DX2 analytically ! ! A45 A(7,18,27) 108.0441 calculate D2E/DX2 analytically ! ! A46 A(19,18,23) 111.7682 calculate D2E/DX2 analytically ! ! A47 A(19,18,27) 107.4513 calculate D2E/DX2 analytically ! ! A48 A(23,18,27) 109.3984 calculate D2E/DX2 analytically ! ! A49 A(18,19,20) 107.7833 calculate D2E/DX2 analytically ! ! A50 A(18,19,21) 112.7794 calculate D2E/DX2 analytically ! ! A51 A(18,19,22) 109.8974 calculate D2E/DX2 analytically ! ! A52 A(20,19,21) 108.7217 calculate D2E/DX2 analytically ! ! A53 A(20,19,22) 108.5355 calculate D2E/DX2 analytically ! ! A54 A(21,19,22) 109.0276 calculate D2E/DX2 analytically ! ! A55 A(18,23,24) 109.1097 calculate D2E/DX2 analytically ! ! A56 A(18,23,25) 110.333 calculate D2E/DX2 analytically ! ! A57 A(18,23,26) 111.0857 calculate D2E/DX2 analytically ! ! A58 A(24,23,25) 108.1542 calculate D2E/DX2 analytically ! ! A59 A(24,23,26) 108.9879 calculate D2E/DX2 analytically ! ! A60 A(25,23,26) 109.1098 calculate D2E/DX2 analytically ! ! A61 A(18,27,28) 108.2899 calculate D2E/DX2 analytically ! ! A62 A(18,27,29) 110.6579 calculate D2E/DX2 analytically ! ! A63 A(18,27,30) 112.4764 calculate D2E/DX2 analytically ! ! A64 A(28,27,29) 108.6651 calculate D2E/DX2 analytically ! ! A65 A(28,27,30) 107.5973 calculate D2E/DX2 analytically ! ! A66 A(29,27,30) 109.0377 calculate D2E/DX2 analytically ! ! A67 A(1,31,8) 117.1711 calculate D2E/DX2 analytically ! ! A68 A(1,31,9) 136.0525 calculate D2E/DX2 analytically ! ! A69 A(8,31,9) 106.2449 calculate D2E/DX2 analytically ! ! A70 A(8,32,33) 122.2035 calculate D2E/DX2 analytically ! ! A71 A(8,32,34) 107.2052 calculate D2E/DX2 analytically ! ! A72 A(33,32,34) 130.5866 calculate D2E/DX2 analytically ! ! A73 A(9,34,32) 107.1009 calculate D2E/DX2 analytically ! ! A74 A(9,34,35) 122.2215 calculate D2E/DX2 analytically ! ! A75 A(32,34,35) 130.6748 calculate D2E/DX2 analytically ! ! A76 A(9,36,37) 111.7295 calculate D2E/DX2 analytically ! ! A77 A(9,36,41) 108.5146 calculate D2E/DX2 analytically ! ! A78 A(9,36,45) 107.8162 calculate D2E/DX2 analytically ! ! A79 A(37,36,41) 109.9793 calculate D2E/DX2 analytically ! ! A80 A(37,36,45) 108.3032 calculate D2E/DX2 analytically ! ! A81 A(41,36,45) 110.4811 calculate D2E/DX2 analytically ! ! A82 A(36,37,38) 107.2511 calculate D2E/DX2 analytically ! ! A83 A(36,37,39) 111.1041 calculate D2E/DX2 analytically ! ! A84 A(36,37,40) 112.3441 calculate D2E/DX2 analytically ! ! A85 A(38,37,39) 108.3912 calculate D2E/DX2 analytically ! ! A86 A(38,37,40) 108.6478 calculate D2E/DX2 analytically ! ! A87 A(39,37,40) 108.9878 calculate D2E/DX2 analytically ! ! A88 A(36,41,42) 109.1374 calculate D2E/DX2 analytically ! ! A89 A(36,41,43) 110.021 calculate D2E/DX2 analytically ! ! A90 A(36,41,44) 111.2672 calculate D2E/DX2 analytically ! ! A91 A(42,41,43) 109.0198 calculate D2E/DX2 analytically ! ! A92 A(42,41,44) 108.1789 calculate D2E/DX2 analytically ! ! A93 A(43,41,44) 109.1681 calculate D2E/DX2 analytically ! ! A94 A(36,45,46) 108.8188 calculate D2E/DX2 analytically ! ! A95 A(36,45,47) 112.2321 calculate D2E/DX2 analytically ! ! A96 A(36,45,48) 110.2935 calculate D2E/DX2 analytically ! ! A97 A(46,45,47) 107.9039 calculate D2E/DX2 analytically ! ! A98 A(46,45,48) 108.6396 calculate D2E/DX2 analytically ! ! A99 A(47,45,48) 108.8623 calculate D2E/DX2 analytically ! ! A100 A(10,49,11) 109.6971 calculate D2E/DX2 analytically ! ! A101 A(10,49,50) 124.5355 calculate D2E/DX2 analytically ! ! A102 A(11,49,50) 125.7387 calculate D2E/DX2 analytically ! ! A103 A(10,51,52) 121.116 calculate D2E/DX2 analytically ! ! A104 A(10,51,53) 107.9166 calculate D2E/DX2 analytically ! ! A105 A(52,51,53) 130.9636 calculate D2E/DX2 analytically ! ! A106 A(11,53,51) 106.7568 calculate D2E/DX2 analytically ! ! A107 A(11,53,54) 121.9133 calculate D2E/DX2 analytically ! ! A108 A(51,53,54) 131.3296 calculate D2E/DX2 analytically ! ! A109 A(11,55,56) 109.2659 calculate D2E/DX2 analytically ! ! A110 A(11,55,60) 107.873 calculate D2E/DX2 analytically ! ! A111 A(11,55,64) 107.8452 calculate D2E/DX2 analytically ! ! A112 A(56,55,60) 110.0661 calculate D2E/DX2 analytically ! ! A113 A(56,55,64) 110.9231 calculate D2E/DX2 analytically ! ! A114 A(60,55,64) 110.7785 calculate D2E/DX2 analytically ! ! A115 A(55,56,57) 107.9403 calculate D2E/DX2 analytically ! ! A116 A(55,56,58) 111.4874 calculate D2E/DX2 analytically ! ! A117 A(55,56,59) 111.193 calculate D2E/DX2 analytically ! ! A118 A(57,56,58) 108.4181 calculate D2E/DX2 analytically ! ! A119 A(57,56,59) 108.1133 calculate D2E/DX2 analytically ! ! A120 A(58,56,59) 109.5753 calculate D2E/DX2 analytically ! ! A121 A(55,60,61) 108.7474 calculate D2E/DX2 analytically ! ! A122 A(55,60,62) 110.7067 calculate D2E/DX2 analytically ! ! A123 A(55,60,63) 111.4162 calculate D2E/DX2 analytically ! ! A124 A(61,60,62) 108.7594 calculate D2E/DX2 analytically ! ! A125 A(61,60,63) 108.1187 calculate D2E/DX2 analytically ! ! A126 A(62,60,63) 109.0189 calculate D2E/DX2 analytically ! ! A127 A(55,64,65) 108.8244 calculate D2E/DX2 analytically ! ! A128 A(55,64,66) 111.0224 calculate D2E/DX2 analytically ! ! A129 A(55,64,67) 110.4925 calculate D2E/DX2 analytically ! ! A130 A(65,64,66) 108.0593 calculate D2E/DX2 analytically ! ! A131 A(65,64,67) 109.1544 calculate D2E/DX2 analytically ! ! A132 A(66,64,67) 109.2333 calculate D2E/DX2 analytically ! ! A133 A(12,68,69) 118.5303 calculate D2E/DX2 analytically ! ! A134 A(12,68,77) 124.2635 calculate D2E/DX2 analytically ! ! A135 A(69,68,77) 117.0929 calculate D2E/DX2 analytically ! ! A136 A(68,69,70) 118.7705 calculate D2E/DX2 analytically ! ! A137 A(68,69,71) 121.9248 calculate D2E/DX2 analytically ! ! A138 A(70,69,71) 119.3038 calculate D2E/DX2 analytically ! ! A139 A(69,71,72) 120.1549 calculate D2E/DX2 analytically ! ! A140 A(69,71,73) 119.774 calculate D2E/DX2 analytically ! ! A141 A(72,71,73) 120.0709 calculate D2E/DX2 analytically ! ! A142 A(71,73,74) 120.1982 calculate D2E/DX2 analytically ! ! A143 A(71,73,75) 119.533 calculate D2E/DX2 analytically ! ! A144 A(74,73,75) 120.2684 calculate D2E/DX2 analytically ! ! A145 A(73,75,76) 120.033 calculate D2E/DX2 analytically ! ! A146 A(73,75,77) 120.0918 calculate D2E/DX2 analytically ! ! A147 A(76,75,77) 119.875 calculate D2E/DX2 analytically ! ! A148 A(68,77,75) 121.5783 calculate D2E/DX2 analytically ! ! A149 A(68,77,78) 119.8402 calculate D2E/DX2 analytically ! ! A150 A(75,77,78) 118.5806 calculate D2E/DX2 analytically ! ! A151 L(5,1,31,2,-1) 182.8789 calculate D2E/DX2 analytically ! ! A152 L(5,1,31,2,-2) 180.3443 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -31.5002 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,3) -133.9765 calculate D2E/DX2 analytically ! ! D3 D(31,1,2,3) 148.1555 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,4) -1.6587 calculate D2E/DX2 analytically ! ! D5 D(13,1,5,4) 155.5592 calculate D2E/DX2 analytically ! ! D6 D(2,1,13,6) -14.9191 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,7) 146.9074 calculate D2E/DX2 analytically ! ! D8 D(5,1,13,6) -118.5928 calculate D2E/DX2 analytically ! ! D9 D(5,1,13,7) 43.2337 calculate D2E/DX2 analytically ! ! D10 D(31,1,13,6) 62.8398 calculate D2E/DX2 analytically ! ! D11 D(31,1,13,7) -135.3337 calculate D2E/DX2 analytically ! ! D12 D(2,1,31,8) 101.7519 calculate D2E/DX2 analytically ! ! D13 D(2,1,31,9) -68.5118 calculate D2E/DX2 analytically ! ! D14 D(13,1,31,8) -55.4165 calculate D2E/DX2 analytically ! ! D15 D(13,1,31,9) 134.3198 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 55.2881 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -54.5944 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,1) 34.1363 calculate D2E/DX2 analytically ! ! D19 D(13,6,12,8) -31.6405 calculate D2E/DX2 analytically ! ! D20 D(13,6,12,10) 84.0703 calculate D2E/DX2 analytically ! ! D21 D(13,6,12,68) -153.605 calculate D2E/DX2 analytically ! ! D22 D(14,6,12,8) 136.2008 calculate D2E/DX2 analytically ! ! D23 D(14,6,12,10) -108.0885 calculate D2E/DX2 analytically ! ! D24 D(14,6,12,68) 14.2362 calculate D2E/DX2 analytically ! ! D25 D(12,6,13,1) -25.9881 calculate D2E/DX2 analytically ! ! D26 D(12,6,13,7) 165.992 calculate D2E/DX2 analytically ! ! D27 D(14,6,13,1) 164.5143 calculate D2E/DX2 analytically ! ! D28 D(14,6,13,7) -3.5056 calculate D2E/DX2 analytically ! ! D29 D(12,6,14,15) 11.6463 calculate D2E/DX2 analytically ! ! D30 D(12,6,14,16) -167.3045 calculate D2E/DX2 analytically ! ! D31 D(13,6,14,15) -179.0869 calculate D2E/DX2 analytically ! ! D32 D(13,6,14,16) 1.9624 calculate D2E/DX2 analytically ! ! D33 D(16,7,13,1) -158.8077 calculate D2E/DX2 analytically ! ! D34 D(16,7,13,6) 3.7444 calculate D2E/DX2 analytically ! ! D35 D(18,7,13,1) 29.654 calculate D2E/DX2 analytically ! ! D36 D(18,7,13,6) -167.7939 calculate D2E/DX2 analytically ! ! D37 D(13,7,16,14) -2.6162 calculate D2E/DX2 analytically ! ! D38 D(13,7,16,17) 178.229 calculate D2E/DX2 analytically ! ! D39 D(18,7,16,14) 169.7128 calculate D2E/DX2 analytically ! ! D40 D(18,7,16,17) -9.4419 calculate D2E/DX2 analytically ! ! D41 D(13,7,18,19) 10.4681 calculate D2E/DX2 analytically ! ! D42 D(13,7,18,23) -113.1201 calculate D2E/DX2 analytically ! ! D43 D(13,7,18,27) 127.7952 calculate D2E/DX2 analytically ! ! D44 D(16,7,18,19) -160.25 calculate D2E/DX2 analytically ! ! D45 D(16,7,18,23) 76.1618 calculate D2E/DX2 analytically ! ! D46 D(16,7,18,27) -42.9229 calculate D2E/DX2 analytically ! ! D47 D(31,8,12,6) 41.7796 calculate D2E/DX2 analytically ! ! D48 D(31,8,12,10) -75.6645 calculate D2E/DX2 analytically ! ! D49 D(31,8,12,68) 163.1337 calculate D2E/DX2 analytically ! ! D50 D(32,8,12,6) -138.5496 calculate D2E/DX2 analytically ! ! D51 D(32,8,12,10) 104.0063 calculate D2E/DX2 analytically ! ! D52 D(32,8,12,68) -17.1956 calculate D2E/DX2 analytically ! ! D53 D(12,8,31,1) 8.9687 calculate D2E/DX2 analytically ! ! D54 D(12,8,31,9) -178.053 calculate D2E/DX2 analytically ! ! D55 D(32,8,31,1) -170.7568 calculate D2E/DX2 analytically ! ! D56 D(32,8,31,9) 2.2215 calculate D2E/DX2 analytically ! ! D57 D(12,8,32,33) -0.5789 calculate D2E/DX2 analytically ! ! D58 D(12,8,32,34) 178.7117 calculate D2E/DX2 analytically ! ! D59 D(31,8,32,33) 179.1235 calculate D2E/DX2 analytically ! ! D60 D(31,8,32,34) -1.5858 calculate D2E/DX2 analytically ! ! D61 D(34,9,31,1) 168.9603 calculate D2E/DX2 analytically ! ! D62 D(34,9,31,8) -2.0238 calculate D2E/DX2 analytically ! ! D63 D(36,9,31,1) -13.5192 calculate D2E/DX2 analytically ! ! D64 D(36,9,31,8) 175.4967 calculate D2E/DX2 analytically ! ! D65 D(31,9,34,32) 1.0807 calculate D2E/DX2 analytically ! ! D66 D(31,9,34,35) -179.4637 calculate D2E/DX2 analytically ! ! D67 D(36,9,34,32) -176.6637 calculate D2E/DX2 analytically ! ! D68 D(36,9,34,35) 2.7919 calculate D2E/DX2 analytically ! ! D69 D(31,9,36,37) -4.7305 calculate D2E/DX2 analytically ! ! D70 D(31,9,36,41) 116.6929 calculate D2E/DX2 analytically ! ! D71 D(31,9,36,45) -123.6238 calculate D2E/DX2 analytically ! ! D72 D(34,9,36,37) 172.5327 calculate D2E/DX2 analytically ! ! D73 D(34,9,36,41) -66.0439 calculate D2E/DX2 analytically ! ! D74 D(34,9,36,45) 53.6394 calculate D2E/DX2 analytically ! ! D75 D(49,10,12,6) 8.7303 calculate D2E/DX2 analytically ! ! D76 D(49,10,12,8) 124.7964 calculate D2E/DX2 analytically ! ! D77 D(49,10,12,68) -113.4921 calculate D2E/DX2 analytically ! ! D78 D(51,10,12,6) -172.5949 calculate D2E/DX2 analytically ! ! D79 D(51,10,12,8) -56.5288 calculate D2E/DX2 analytically ! ! D80 D(51,10,12,68) 65.1827 calculate D2E/DX2 analytically ! ! D81 D(12,10,49,11) 178.0316 calculate D2E/DX2 analytically ! ! D82 D(12,10,49,50) -3.8246 calculate D2E/DX2 analytically ! ! D83 D(51,10,49,11) -0.8097 calculate D2E/DX2 analytically ! ! D84 D(51,10,49,50) 177.3341 calculate D2E/DX2 analytically ! ! D85 D(12,10,51,52) 1.0244 calculate D2E/DX2 analytically ! ! D86 D(12,10,51,53) -178.3404 calculate D2E/DX2 analytically ! ! D87 D(49,10,51,52) 179.9386 calculate D2E/DX2 analytically ! ! D88 D(49,10,51,53) 0.5738 calculate D2E/DX2 analytically ! ! D89 D(53,11,49,10) 0.731 calculate D2E/DX2 analytically ! ! D90 D(53,11,49,50) -177.3852 calculate D2E/DX2 analytically ! ! D91 D(55,11,49,10) -179.9818 calculate D2E/DX2 analytically ! ! D92 D(55,11,49,50) 1.902 calculate D2E/DX2 analytically ! ! D93 D(49,11,53,51) -0.3567 calculate D2E/DX2 analytically ! ! D94 D(49,11,53,54) 179.4523 calculate D2E/DX2 analytically ! ! D95 D(55,11,53,51) -179.6754 calculate D2E/DX2 analytically ! ! D96 D(55,11,53,54) 0.1337 calculate D2E/DX2 analytically ! ! D97 D(49,11,55,56) 0.434 calculate D2E/DX2 analytically ! ! D98 D(49,11,55,60) 120.0775 calculate D2E/DX2 analytically ! ! D99 D(49,11,55,64) -120.2263 calculate D2E/DX2 analytically ! ! D100 D(53,11,55,56) 179.6134 calculate D2E/DX2 analytically ! ! D101 D(53,11,55,60) -60.7431 calculate D2E/DX2 analytically ! ! D102 D(53,11,55,64) 58.9531 calculate D2E/DX2 analytically ! ! D103 D(6,12,68,69) 65.2466 calculate D2E/DX2 analytically ! ! D104 D(6,12,68,77) -110.7624 calculate D2E/DX2 analytically ! ! D105 D(8,12,68,69) -54.2536 calculate D2E/DX2 analytically ! ! D106 D(8,12,68,77) 129.7374 calculate D2E/DX2 analytically ! ! D107 D(10,12,68,69) -173.1642 calculate D2E/DX2 analytically ! ! D108 D(10,12,68,77) 10.8268 calculate D2E/DX2 analytically ! ! D109 D(6,14,16,7) 0.3869 calculate D2E/DX2 analytically ! ! D110 D(6,14,16,17) 179.4448 calculate D2E/DX2 analytically ! ! D111 D(15,14,16,7) -178.4436 calculate D2E/DX2 analytically ! ! D112 D(15,14,16,17) 0.6142 calculate D2E/DX2 analytically ! ! D113 D(7,18,19,20) 177.4603 calculate D2E/DX2 analytically ! ! D114 D(7,18,19,21) -62.5208 calculate D2E/DX2 analytically ! ! D115 D(7,18,19,22) 59.3528 calculate D2E/DX2 analytically ! ! D116 D(23,18,19,20) -60.2594 calculate D2E/DX2 analytically ! ! D117 D(23,18,19,21) 59.7595 calculate D2E/DX2 analytically ! ! D118 D(23,18,19,22) -178.367 calculate D2E/DX2 analytically ! ! D119 D(27,18,19,20) 59.7688 calculate D2E/DX2 analytically ! ! D120 D(27,18,19,21) 179.7877 calculate D2E/DX2 analytically ! ! D121 D(27,18,19,22) -58.3388 calculate D2E/DX2 analytically ! ! D122 D(7,18,23,24) -174.8657 calculate D2E/DX2 analytically ! ! D123 D(7,18,23,25) -56.1771 calculate D2E/DX2 analytically ! ! D124 D(7,18,23,26) 64.9589 calculate D2E/DX2 analytically ! ! D125 D(19,18,23,24) 62.2589 calculate D2E/DX2 analytically ! ! D126 D(19,18,23,25) -179.0525 calculate D2E/DX2 analytically ! ! D127 D(19,18,23,26) -57.9164 calculate D2E/DX2 analytically ! ! D128 D(27,18,23,24) -56.6206 calculate D2E/DX2 analytically ! ! D129 D(27,18,23,25) 62.068 calculate D2E/DX2 analytically ! ! D130 D(27,18,23,26) -176.7959 calculate D2E/DX2 analytically ! ! D131 D(7,18,27,28) -171.8559 calculate D2E/DX2 analytically ! ! D132 D(7,18,27,29) -52.8538 calculate D2E/DX2 analytically ! ! D133 D(7,18,27,30) 69.3715 calculate D2E/DX2 analytically ! ! D134 D(19,18,27,28) -52.5402 calculate D2E/DX2 analytically ! ! D135 D(19,18,27,29) 66.4619 calculate D2E/DX2 analytically ! ! D136 D(19,18,27,30) -171.3128 calculate D2E/DX2 analytically ! ! D137 D(23,18,27,28) 68.9825 calculate D2E/DX2 analytically ! ! D138 D(23,18,27,29) -172.0154 calculate D2E/DX2 analytically ! ! D139 D(23,18,27,30) -49.79 calculate D2E/DX2 analytically ! ! D140 D(8,32,34,9) 0.3003 calculate D2E/DX2 analytically ! ! D141 D(8,32,34,35) -179.0923 calculate D2E/DX2 analytically ! ! D142 D(33,32,34,9) 179.51 calculate D2E/DX2 analytically ! ! D143 D(33,32,34,35) 0.1173 calculate D2E/DX2 analytically ! ! D144 D(9,36,37,38) -174.4064 calculate D2E/DX2 analytically ! ! D145 D(9,36,37,39) -56.1144 calculate D2E/DX2 analytically ! ! D146 D(9,36,37,40) 66.2775 calculate D2E/DX2 analytically ! ! D147 D(41,36,37,38) 65.0215 calculate D2E/DX2 analytically ! ! D148 D(41,36,37,39) -176.6865 calculate D2E/DX2 analytically ! ! D149 D(41,36,37,40) -54.2946 calculate D2E/DX2 analytically ! ! D150 D(45,36,37,38) -55.8025 calculate D2E/DX2 analytically ! ! D151 D(45,36,37,39) 62.4895 calculate D2E/DX2 analytically ! ! D152 D(45,36,37,40) -175.1186 calculate D2E/DX2 analytically ! ! D153 D(9,36,41,42) 178.8956 calculate D2E/DX2 analytically ! ! D154 D(9,36,41,43) -61.5274 calculate D2E/DX2 analytically ! ! D155 D(9,36,41,44) 59.5922 calculate D2E/DX2 analytically ! ! D156 D(37,36,41,42) -58.6122 calculate D2E/DX2 analytically ! ! D157 D(37,36,41,43) 60.9648 calculate D2E/DX2 analytically ! ! D158 D(37,36,41,44) -177.9156 calculate D2E/DX2 analytically ! ! D159 D(45,36,41,42) 60.8926 calculate D2E/DX2 analytically ! ! D160 D(45,36,41,43) -179.5304 calculate D2E/DX2 analytically ! ! D161 D(45,36,41,44) -58.4108 calculate D2E/DX2 analytically ! ! D162 D(9,36,45,46) 177.7982 calculate D2E/DX2 analytically ! ! D163 D(9,36,45,47) -62.8504 calculate D2E/DX2 analytically ! ! D164 D(9,36,45,48) 58.7182 calculate D2E/DX2 analytically ! ! D165 D(37,36,45,46) 56.7404 calculate D2E/DX2 analytically ! ! D166 D(37,36,45,47) 176.0918 calculate D2E/DX2 analytically ! ! D167 D(37,36,45,48) -62.3395 calculate D2E/DX2 analytically ! ! D168 D(41,36,45,46) -63.7717 calculate D2E/DX2 analytically ! ! D169 D(41,36,45,47) 55.5797 calculate D2E/DX2 analytically ! ! D170 D(41,36,45,48) 177.1483 calculate D2E/DX2 analytically ! ! D171 D(10,51,53,11) -0.1308 calculate D2E/DX2 analytically ! ! D172 D(10,51,53,54) -179.9149 calculate D2E/DX2 analytically ! ! D173 D(52,51,53,11) -179.4106 calculate D2E/DX2 analytically ! ! D174 D(52,51,53,54) 0.8052 calculate D2E/DX2 analytically ! ! D175 D(11,55,56,57) -179.1271 calculate D2E/DX2 analytically ! ! D176 D(11,55,56,58) -60.1569 calculate D2E/DX2 analytically ! ! D177 D(11,55,56,59) 62.4467 calculate D2E/DX2 analytically ! ! D178 D(60,55,56,57) 62.5916 calculate D2E/DX2 analytically ! ! D179 D(60,55,56,58) -178.4382 calculate D2E/DX2 analytically ! ! D180 D(60,55,56,59) -55.8346 calculate D2E/DX2 analytically ! ! D181 D(64,55,56,57) -60.3648 calculate D2E/DX2 analytically ! ! D182 D(64,55,56,58) 58.6054 calculate D2E/DX2 analytically ! ! D183 D(64,55,56,59) -178.791 calculate D2E/DX2 analytically ! ! D184 D(11,55,60,61) -179.8308 calculate D2E/DX2 analytically ! ! D185 D(11,55,60,62) -60.4006 calculate D2E/DX2 analytically ! ! D186 D(11,55,60,63) 61.0984 calculate D2E/DX2 analytically ! ! D187 D(56,55,60,61) -60.695 calculate D2E/DX2 analytically ! ! D188 D(56,55,60,62) 58.7352 calculate D2E/DX2 analytically ! ! D189 D(56,55,60,63) -179.7658 calculate D2E/DX2 analytically ! ! D190 D(64,55,60,61) 62.3462 calculate D2E/DX2 analytically ! ! D191 D(64,55,60,62) -178.2236 calculate D2E/DX2 analytically ! ! D192 D(64,55,60,63) -56.7246 calculate D2E/DX2 analytically ! ! D193 D(11,55,64,65) 177.2473 calculate D2E/DX2 analytically ! ! D194 D(11,55,64,66) -63.944 calculate D2E/DX2 analytically ! ! D195 D(11,55,64,67) 57.4136 calculate D2E/DX2 analytically ! ! D196 D(56,55,64,65) 57.6313 calculate D2E/DX2 analytically ! ! D197 D(56,55,64,66) 176.4399 calculate D2E/DX2 analytically ! ! D198 D(56,55,64,67) -62.2024 calculate D2E/DX2 analytically ! ! D199 D(60,55,64,65) -64.9127 calculate D2E/DX2 analytically ! ! D200 D(60,55,64,66) 53.896 calculate D2E/DX2 analytically ! ! D201 D(60,55,64,67) 175.2536 calculate D2E/DX2 analytically ! ! D202 D(12,68,69,70) 2.5732 calculate D2E/DX2 analytically ! ! D203 D(12,68,69,71) -177.0771 calculate D2E/DX2 analytically ! ! D204 D(77,68,69,70) 178.8687 calculate D2E/DX2 analytically ! ! D205 D(77,68,69,71) -0.7816 calculate D2E/DX2 analytically ! ! D206 D(12,68,77,75) 176.8137 calculate D2E/DX2 analytically ! ! D207 D(12,68,77,78) -2.8386 calculate D2E/DX2 analytically ! ! D208 D(69,68,77,75) 0.7521 calculate D2E/DX2 analytically ! ! D209 D(69,68,77,78) -178.9001 calculate D2E/DX2 analytically ! ! D210 D(68,69,71,72) -179.8866 calculate D2E/DX2 analytically ! ! D211 D(68,69,71,73) 0.2766 calculate D2E/DX2 analytically ! ! D212 D(70,69,71,72) 0.4649 calculate D2E/DX2 analytically ! ! D213 D(70,69,71,73) -179.3719 calculate D2E/DX2 analytically ! ! D214 D(69,71,73,74) -179.9434 calculate D2E/DX2 analytically ! ! D215 D(69,71,73,75) 0.2856 calculate D2E/DX2 analytically ! ! D216 D(72,71,73,74) 0.2196 calculate D2E/DX2 analytically ! ! D217 D(72,71,73,75) -179.5514 calculate D2E/DX2 analytically ! ! D218 D(71,73,75,76) 179.5386 calculate D2E/DX2 analytically ! ! D219 D(71,73,75,77) -0.3126 calculate D2E/DX2 analytically ! ! D220 D(74,73,75,76) -0.2322 calculate D2E/DX2 analytically ! ! D221 D(74,73,75,77) 179.9166 calculate D2E/DX2 analytically ! ! D222 D(73,75,77,68) -0.2226 calculate D2E/DX2 analytically ! ! D223 D(73,75,77,78) 179.4339 calculate D2E/DX2 analytically ! ! D224 D(76,75,77,68) 179.926 calculate D2E/DX2 analytically ! ! D225 D(76,75,77,78) -0.4175 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 C27H39BN6NiS4 Framework group C1[X(C27H39BN6NiS4)] Deg. of freedom 228 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 -0.976650 -0.720834 0.041713 2 16 0 -2.003129 0.369477 -1.621351 3 16 0 -3.979379 0.340763 -1.062317 4 16 0 -3.817354 1.186739 0.787527 5 16 0 -2.405989 -0.068765 1.649110 6 7 0 1.467267 -0.248381 1.191588 7 7 0 0.493405 -1.588453 2.614032 8 7 0 1.473355 -0.696562 -1.285636 9 7 0 0.237602 -2.172082 -2.311365 10 7 0 1.111917 1.668824 -0.478586 11 7 0 -0.126670 3.464723 -0.283102 12 5 0 1.905116 0.330243 -0.190903 13 6 0 0.359081 -1.035740 1.370822 14 6 0 2.240877 -0.252074 2.347288 15 1 0 3.159708 0.320063 2.428309 16 6 0 1.635997 -1.079737 3.236395 17 1 0 1.919528 -1.361956 4.243861 18 6 0 -0.283936 -2.711335 3.233139 19 6 0 -1.157684 -3.404073 2.182746 20 1 0 -1.670737 -4.245774 2.674047 21 1 0 -1.913200 -2.735006 1.749901 22 1 0 -0.524838 -3.803901 1.372489 23 6 0 -1.119896 -2.172511 4.404059 24 1 0 -1.615750 -3.015627 4.911301 25 1 0 -0.470528 -1.664492 5.136750 26 1 0 -1.885575 -1.466823 4.051584 27 6 0 0.723259 -3.756778 3.760270 28 1 0 0.160919 -4.646793 4.081716 29 1 0 1.427875 -4.052549 2.966352 30 1 0 1.292799 -3.391923 4.627893 31 6 0 0.264479 -1.325535 -1.243413 32 6 0 2.182010 -1.111301 -2.405998 33 1 0 3.168244 -0.724037 -2.642896 34 6 0 1.417176 -2.034657 -3.046463 35 1 0 1.607520 -2.608296 -3.946835 36 6 0 -0.808819 -3.171082 -2.696537 37 6 0 -1.919113 -3.264934 -1.643197 38 1 0 -2.589153 -4.085280 -1.946881 39 1 0 -1.505579 -3.503402 -0.651840 40 1 0 -2.506737 -2.339445 -1.572176 41 6 0 -1.404393 -2.756317 -4.052168 42 1 0 -2.162360 -3.496029 -4.355121 43 1 0 -1.881584 -1.767579 -3.967622 44 1 0 -0.629089 -2.718243 -4.834591 45 6 0 -0.127428 -4.549504 -2.805823 46 1 0 -0.890546 -5.304528 -3.049985 47 1 0 0.637965 -4.574156 -3.596259 48 1 0 0.342466 -4.820971 -1.846040 49 6 0 0.318637 2.361541 0.341870 50 1 0 0.054331 2.052652 1.348997 51 6 0 1.163546 2.344513 -1.682767 52 1 0 1.754766 1.967558 -2.513605 53 6 0 0.394662 3.467075 -1.567855 54 1 0 0.170663 4.257300 -2.276003 55 6 0 -1.037372 4.523473 0.259491 56 6 0 -1.411466 4.176712 1.703651 57 1 0 -2.091151 4.957749 2.074381 58 1 0 -1.929823 3.206831 1.764354 59 1 0 -0.521013 4.160827 2.353097 60 6 0 -0.282728 5.861950 0.217026 61 1 0 -0.938639 6.650670 0.615970 62 1 0 0.629190 5.814567 0.832799 63 1 0 -0.006197 6.135165 -0.813390 64 6 0 -2.287258 4.573371 -0.634637 65 1 0 -2.990495 5.312646 -0.221207 66 1 0 -2.028058 4.884348 -1.659228 67 1 0 -2.777324 3.587494 -0.667706 68 6 0 3.506498 0.593303 -0.218181 69 6 0 4.374881 -0.518177 -0.126715 70 1 0 3.940753 -1.525905 -0.083350 71 6 0 5.764180 -0.369217 -0.082945 72 1 0 6.409301 -1.249815 -0.013950 73 6 0 6.329047 0.914803 -0.124369 74 1 0 7.414926 1.039313 -0.091485 75 6 0 5.493258 2.033438 -0.203108 76 1 0 5.924499 3.038335 -0.228238 77 6 0 4.099406 1.869179 -0.246895 78 1 0 3.467637 2.762936 -0.298969 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0864158 0.0813037 0.0669857 Standard basis: def2TZVPP (5D, 7F) There are 2081 symmetry adapted cartesian basis functions of A symmetry. There are 1832 symmetry adapted basis functions of A symmetry. 1832 basis functions, 2803 primitive gaussians, 2081 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6838.9316953628 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 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= 78. 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= 232903 NPrTT= 650294 LenC2= 180339 LenP2D= 345928. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 110 by ecpmxn. NBasis= 1832 RedAO= T EigKep= 6.39D-06 NBF= 1832 NBsUse= 1832 1.00D-06 EigRej= -1.00D+00 NBFU= 1832 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= 71736300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1408. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2241 658. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 658. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 4211 2435. Error on total polarization charges = 0.02421 SCF Done: E(RMN15L) = -4506.15110121 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1832 NBasis= 1832 NAE= 170 NBE= 170 NFC= 0 NFV= 0 NROrb= 1832 NOA= 170 NOB= 170 NVA= 1662 NVB= 1662 **** Warning!!: The largest alpha MO coefficient is 0.49294243D+02 **** Warning!!: The smallest alpha delta epsilon is 0.88118290D-01 PrsmSu: requested number of processors reduced to: 114 ShMem 1 Linda. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 232903 NPrTT= 650294 LenC2= 180339 LenP2D= 345928. 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=1111111111111111111111111111 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 237 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 236 vectors produced by pass 0 Test12= 2.83D-13 1.00D-09 XBig12= 7.71D+02 6.01D+00. AX will form 96 AO Fock derivatives at one time. 234 vectors produced by pass 1 Test12= 2.83D-13 1.00D-09 XBig12= 2.08D+02 3.45D+00. 234 vectors produced by pass 2 Test12= 2.83D-13 1.00D-09 XBig12= 3.89D+00 1.97D-01. 234 vectors produced by pass 3 Test12= 2.83D-13 1.00D-09 XBig12= 3.83D-02 1.04D-02. 234 vectors produced by pass 4 Test12= 2.83D-13 1.00D-09 XBig12= 1.41D-04 1.14D-03. 232 vectors produced by pass 5 Test12= 2.83D-13 1.00D-09 XBig12= 7.85D-07 6.40D-05. 79 vectors produced by pass 6 Test12= 2.83D-13 1.00D-09 XBig12= 2.38D-09 3.11D-06. 6 vectors produced by pass 7 Test12= 2.83D-13 1.00D-09 XBig12= 5.28D-12 1.06D-07. 3 vectors produced by pass 8 Test12= 2.83D-13 1.00D-09 XBig12= 1.37D-14 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1492 with 237 vectors. Isotropic polarizability for W= 0.000000 690.99 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -299.32283 -88.60574 -88.60075 -88.56012 -88.55653 Alpha occ. eigenvalues -- -35.52171 -31.10750 -31.10713 -31.07832 -14.34752 Alpha occ. eigenvalues -- -14.31965 -14.31958 -14.31711 -14.29232 -14.29052 Alpha occ. eigenvalues -- -10.23194 -10.21549 -10.20320 -10.20224 -10.19596 Alpha occ. eigenvalues -- -10.19493 -10.18921 -10.18694 -10.16910 -10.16841 Alpha occ. eigenvalues -- -10.16839 -10.16764 -10.14270 -10.14197 -10.14191 Alpha occ. eigenvalues -- -10.14137 -10.14090 -10.14082 -10.13887 -10.13581 Alpha occ. eigenvalues -- -10.13432 -10.13356 -10.12998 -10.12940 -10.12804 Alpha occ. eigenvalues -- -10.12600 -10.12478 -7.93857 -7.93412 -7.89529 Alpha occ. eigenvalues -- -7.89177 -6.75817 -5.87983 -5.87538 -5.87494 Alpha occ. eigenvalues -- -5.87063 -5.86678 -5.86211 -5.83741 -5.83409 Alpha occ. eigenvalues -- -5.82856 -5.82536 -5.82459 -5.82206 -3.97742 Alpha occ. eigenvalues -- -2.58911 -2.58812 -2.54655 -1.07227 -1.04039 Alpha occ. eigenvalues -- -1.03474 -0.95030 -0.92418 -0.91335 -0.85178 Alpha occ. eigenvalues -- -0.82087 -0.80707 -0.80214 -0.78891 -0.77585 Alpha occ. eigenvalues -- -0.75516 -0.74610 -0.74151 -0.74094 -0.69758 Alpha occ. eigenvalues -- -0.69395 -0.69339 -0.68803 -0.68674 -0.68621 Alpha occ. eigenvalues -- -0.68234 -0.65716 -0.63563 -0.62503 -0.61733 Alpha occ. eigenvalues -- -0.61135 -0.60402 -0.58955 -0.58658 -0.58582 Alpha occ. eigenvalues -- -0.57755 -0.54171 -0.53787 -0.52870 -0.52221 Alpha occ. eigenvalues -- -0.51242 -0.49947 -0.49423 -0.47422 -0.46934 Alpha occ. eigenvalues -- -0.45921 -0.45126 -0.44856 -0.44646 -0.44171 Alpha occ. eigenvalues -- -0.43565 -0.43405 -0.43177 -0.42911 -0.42846 Alpha occ. eigenvalues -- -0.42502 -0.42250 -0.41911 -0.41543 -0.41355 Alpha occ. eigenvalues -- -0.40980 -0.40614 -0.39386 -0.39047 -0.38799 Alpha occ. eigenvalues -- -0.38532 -0.37690 -0.37216 -0.37096 -0.37040 Alpha occ. eigenvalues -- -0.36843 -0.36374 -0.36118 -0.35879 -0.35713 Alpha occ. eigenvalues -- -0.35490 -0.35477 -0.34984 -0.34840 -0.34687 Alpha occ. eigenvalues -- -0.34520 -0.34228 -0.33333 -0.33193 -0.32719 Alpha occ. eigenvalues -- -0.32507 -0.32140 -0.31891 -0.31575 -0.31231 Alpha occ. eigenvalues -- -0.30516 -0.30195 -0.28282 -0.27893 -0.27311 Alpha occ. eigenvalues -- -0.26981 -0.26631 -0.24845 -0.24635 -0.24053 Alpha occ. eigenvalues -- -0.23786 -0.23599 -0.22445 -0.21531 -0.20106 Alpha occ. eigenvalues -- -0.19640 -0.18422 -0.17133 -0.16609 -0.15456 Alpha virt. eigenvalues -- -0.06644 -0.04007 -0.03635 -0.03217 -0.02961 Alpha virt. eigenvalues -- -0.02106 -0.01307 -0.00846 -0.00033 0.00644 Alpha virt. eigenvalues -- 0.01197 0.01581 0.02179 0.02706 0.03487 Alpha virt. eigenvalues -- 0.04191 0.04368 0.04542 0.04865 0.05555 Alpha virt. eigenvalues -- 0.05718 0.05913 0.06242 0.06269 0.07049 Alpha virt. eigenvalues -- 0.07299 0.07653 0.08181 0.08474 0.08642 Alpha virt. eigenvalues -- 0.08851 0.08970 0.09095 0.09483 0.09787 Alpha virt. eigenvalues -- 0.10040 0.10519 0.10777 0.10958 0.11087 Alpha virt. eigenvalues -- 0.11584 0.11716 0.11942 0.12228 0.12681 Alpha virt. eigenvalues -- 0.12929 0.13025 0.13431 0.13576 0.13609 Alpha virt. eigenvalues -- 0.13650 0.14148 0.14271 0.14338 0.14551 Alpha virt. eigenvalues -- 0.14668 0.14798 0.15003 0.15105 0.15210 Alpha virt. eigenvalues -- 0.15404 0.15702 0.15948 0.16296 0.16357 Alpha virt. eigenvalues -- 0.16668 0.16823 0.16927 0.17317 0.17432 Alpha virt. eigenvalues -- 0.17711 0.17977 0.18232 0.18577 0.18693 Alpha virt. eigenvalues -- 0.19018 0.19298 0.19633 0.19926 0.20014 Alpha virt. eigenvalues -- 0.20255 0.20476 0.21265 0.21470 0.21788 Alpha virt. eigenvalues -- 0.21960 0.22181 0.22882 0.22996 0.23342 Alpha virt. eigenvalues -- 0.23663 0.23854 0.24151 0.24257 0.24576 Alpha virt. eigenvalues -- 0.24585 0.25191 0.25554 0.25711 0.26091 Alpha virt. eigenvalues -- 0.26354 0.26434 0.26856 0.27332 0.27565 Alpha virt. eigenvalues -- 0.27685 0.27846 0.28242 0.28425 0.28784 Alpha virt. eigenvalues -- 0.29049 0.29371 0.29679 0.29849 0.30064 Alpha virt. eigenvalues -- 0.30335 0.30687 0.31207 0.31324 0.31458 Alpha virt. eigenvalues -- 0.32079 0.32366 0.32424 0.32942 0.33162 Alpha virt. eigenvalues -- 0.33200 0.33634 0.33844 0.34105 0.34468 Alpha virt. eigenvalues -- 0.34540 0.34851 0.34907 0.35326 0.35368 Alpha virt. eigenvalues -- 0.35856 0.35914 0.36099 0.36389 0.36950 Alpha virt. eigenvalues -- 0.37050 0.37260 0.37455 0.37674 0.38013 Alpha virt. eigenvalues -- 0.38392 0.38562 0.38626 0.38876 0.39067 Alpha virt. eigenvalues -- 0.39438 0.39700 0.39829 0.40067 0.40316 Alpha virt. eigenvalues -- 0.40560 0.40772 0.40998 0.41263 0.41383 Alpha virt. eigenvalues -- 0.41480 0.41709 0.41790 0.42174 0.42487 Alpha virt. eigenvalues -- 0.42737 0.42933 0.43204 0.43275 0.43450 Alpha virt. eigenvalues -- 0.43580 0.43824 0.43950 0.44011 0.44451 Alpha virt. eigenvalues -- 0.44603 0.44735 0.44902 0.45021 0.45163 Alpha virt. eigenvalues -- 0.45285 0.45413 0.45678 0.45876 0.45924 Alpha virt. eigenvalues -- 0.46153 0.46391 0.46581 0.46744 0.47495 Alpha virt. eigenvalues -- 0.47589 0.47731 0.47902 0.48082 0.48373 Alpha virt. eigenvalues -- 0.48523 0.48799 0.49162 0.49587 0.49923 Alpha virt. eigenvalues -- 0.49983 0.50462 0.50712 0.50779 0.51125 Alpha virt. eigenvalues -- 0.51241 0.51426 0.51748 0.51808 0.52227 Alpha virt. eigenvalues -- 0.52474 0.52830 0.53048 0.53421 0.53914 Alpha virt. eigenvalues -- 0.54190 0.54570 0.55013 0.55027 0.55184 Alpha virt. eigenvalues -- 0.55359 0.55924 0.56032 0.56416 0.56739 Alpha virt. eigenvalues -- 0.57031 0.57199 0.57462 0.58027 0.58413 Alpha virt. eigenvalues -- 0.58859 0.59127 0.59842 0.59924 0.60371 Alpha virt. eigenvalues -- 0.60663 0.60821 0.61025 0.61296 0.61676 Alpha virt. eigenvalues -- 0.61895 0.62356 0.62605 0.62839 0.62908 Alpha virt. eigenvalues -- 0.63180 0.63722 0.64248 0.64465 0.64782 Alpha virt. eigenvalues -- 0.65382 0.65803 0.66076 0.66247 0.66583 Alpha virt. eigenvalues -- 0.67144 0.67271 0.67567 0.67798 0.68099 Alpha virt. eigenvalues -- 0.68266 0.68713 0.68919 0.69295 0.69809 Alpha virt. eigenvalues -- 0.69998 0.70534 0.70626 0.70897 0.71134 Alpha virt. eigenvalues -- 0.71359 0.71698 0.72144 0.72815 0.73433 Alpha virt. eigenvalues -- 0.73562 0.73681 0.74074 0.74188 0.74676 Alpha virt. eigenvalues -- 0.74847 0.75235 0.75607 0.76034 0.76258 Alpha virt. eigenvalues -- 0.76275 0.76766 0.76947 0.77273 0.77499 Alpha virt. eigenvalues -- 0.77761 0.78459 0.78825 0.79227 0.79522 Alpha virt. eigenvalues -- 0.79766 0.80058 0.80412 0.80846 0.81349 Alpha virt. eigenvalues -- 0.81452 0.81678 0.82064 0.82681 0.83021 Alpha virt. eigenvalues -- 0.83223 0.83452 0.83860 0.84194 0.84399 Alpha virt. eigenvalues -- 0.84709 0.84876 0.85214 0.85717 0.85814 Alpha virt. eigenvalues -- 0.86083 0.86632 0.87023 0.87313 0.87338 Alpha virt. eigenvalues -- 0.88028 0.88833 0.89276 0.89643 0.90149 Alpha virt. eigenvalues -- 0.90240 0.90877 0.91453 0.91758 0.92132 Alpha virt. eigenvalues -- 0.92530 0.93174 0.93618 0.94165 0.94500 Alpha virt. eigenvalues -- 0.94847 0.95143 0.95677 0.95928 0.96402 Alpha virt. eigenvalues -- 0.96620 0.96963 0.97387 0.97558 0.97790 Alpha virt. eigenvalues -- 0.98068 0.98385 0.98923 0.99288 0.99488 Alpha virt. eigenvalues -- 0.99901 1.00384 1.00465 1.00758 1.00969 Alpha virt. eigenvalues -- 1.01016 1.01457 1.01612 1.01877 1.02306 Alpha virt. eigenvalues -- 1.02755 1.03096 1.03333 1.03552 1.03773 Alpha virt. eigenvalues -- 1.04218 1.04585 1.04691 1.05128 1.05164 Alpha virt. eigenvalues -- 1.05619 1.05833 1.06055 1.06599 1.06843 Alpha virt. eigenvalues -- 1.07063 1.07562 1.07640 1.08093 1.08233 Alpha virt. eigenvalues -- 1.08723 1.09647 1.09837 1.10397 1.10635 Alpha virt. eigenvalues -- 1.10824 1.11152 1.11281 1.11992 1.12213 Alpha virt. eigenvalues -- 1.12919 1.13032 1.13569 1.13753 1.14227 Alpha virt. eigenvalues -- 1.14395 1.14676 1.15013 1.15383 1.15664 Alpha virt. eigenvalues -- 1.16200 1.16679 1.16828 1.16966 1.17430 Alpha virt. eigenvalues -- 1.18124 1.18174 1.18382 1.18781 1.19052 Alpha virt. eigenvalues -- 1.19345 1.19590 1.19777 1.20512 1.20642 Alpha virt. eigenvalues -- 1.20934 1.21262 1.21459 1.21538 1.22047 Alpha virt. eigenvalues -- 1.22524 1.22877 1.22988 1.23571 1.23652 Alpha virt. eigenvalues -- 1.24136 1.24356 1.24657 1.25415 1.25680 Alpha virt. eigenvalues -- 1.26111 1.26338 1.26862 1.26977 1.27053 Alpha virt. eigenvalues -- 1.27746 1.28351 1.28568 1.28601 1.29355 Alpha virt. eigenvalues -- 1.29667 1.30150 1.30646 1.30859 1.30975 Alpha virt. eigenvalues -- 1.31149 1.32138 1.32273 1.33285 1.33783 Alpha virt. eigenvalues -- 1.33984 1.34278 1.34671 1.34834 1.35227 Alpha virt. eigenvalues -- 1.35803 1.36218 1.36648 1.36719 1.36835 Alpha virt. eigenvalues -- 1.37617 1.37898 1.38095 1.38475 1.38963 Alpha virt. eigenvalues -- 1.39137 1.39491 1.39997 1.40120 1.40631 Alpha virt. eigenvalues -- 1.40873 1.41141 1.41620 1.41842 1.42116 Alpha virt. eigenvalues -- 1.42524 1.42890 1.43220 1.43318 1.43690 Alpha virt. eigenvalues -- 1.43957 1.44331 1.44596 1.44885 1.45310 Alpha virt. eigenvalues -- 1.45697 1.45954 1.46255 1.46564 1.46645 Alpha virt. eigenvalues -- 1.47123 1.47315 1.47519 1.48004 1.48567 Alpha virt. eigenvalues -- 1.49014 1.49196 1.49273 1.49457 1.50466 Alpha virt. eigenvalues -- 1.50773 1.51360 1.51725 1.52301 1.52978 Alpha virt. eigenvalues -- 1.53196 1.53599 1.53953 1.54289 1.54451 Alpha virt. eigenvalues -- 1.54866 1.55078 1.55670 1.55787 1.55936 Alpha virt. eigenvalues -- 1.56293 1.56522 1.56643 1.57091 1.57530 Alpha virt. eigenvalues -- 1.57771 1.58068 1.58536 1.58897 1.59250 Alpha virt. eigenvalues -- 1.59453 1.59620 1.59675 1.59860 1.60022 Alpha virt. eigenvalues -- 1.60080 1.60764 1.60970 1.61276 1.61670 Alpha virt. eigenvalues -- 1.61943 1.61992 1.62241 1.62639 1.62885 Alpha virt. eigenvalues -- 1.63561 1.63801 1.64078 1.64138 1.64717 Alpha virt. eigenvalues -- 1.64948 1.65469 1.65659 1.65939 1.66206 Alpha virt. eigenvalues -- 1.66334 1.66624 1.67208 1.67674 1.67686 Alpha virt. eigenvalues -- 1.68058 1.68263 1.68293 1.68702 1.68887 Alpha virt. eigenvalues -- 1.69460 1.69610 1.69985 1.70276 1.70336 Alpha virt. eigenvalues -- 1.70955 1.71233 1.71532 1.71594 1.72371 Alpha virt. eigenvalues -- 1.72420 1.72686 1.73175 1.73609 1.73753 Alpha virt. eigenvalues -- 1.74117 1.74331 1.74895 1.74996 1.75232 Alpha virt. eigenvalues -- 1.75751 1.75994 1.76326 1.76861 1.77004 Alpha virt. eigenvalues -- 1.77100 1.77502 1.77986 1.78800 1.79084 Alpha virt. eigenvalues -- 1.79240 1.79567 1.80058 1.80144 1.80277 Alpha virt. eigenvalues -- 1.81099 1.81272 1.81671 1.81862 1.82423 Alpha virt. eigenvalues -- 1.82665 1.82961 1.83254 1.83557 1.83767 Alpha virt. eigenvalues -- 1.83946 1.84323 1.84881 1.85099 1.85527 Alpha virt. eigenvalues -- 1.86443 1.86783 1.87107 1.87269 1.87805 Alpha virt. eigenvalues -- 1.88104 1.88459 1.88693 1.88980 1.89514 Alpha virt. eigenvalues -- 1.89787 1.90226 1.90614 1.91120 1.91530 Alpha virt. eigenvalues -- 1.91763 1.92030 1.93049 1.93174 1.93356 Alpha virt. eigenvalues -- 1.93895 1.94190 1.94683 1.95432 1.96037 Alpha virt. eigenvalues -- 1.96459 1.96871 1.97131 1.97785 1.98708 Alpha virt. eigenvalues -- 1.99215 1.99408 1.99890 2.00229 2.00974 Alpha virt. eigenvalues -- 2.01085 2.01665 2.02288 2.02624 2.03072 Alpha virt. eigenvalues -- 2.03614 2.04044 2.04524 2.04772 2.05360 Alpha virt. eigenvalues -- 2.06153 2.06647 2.06849 2.07550 2.07653 Alpha virt. eigenvalues -- 2.08127 2.08532 2.09301 2.09474 2.09893 Alpha virt. eigenvalues -- 2.10506 2.10850 2.11384 2.11873 2.12411 Alpha virt. eigenvalues -- 2.12541 2.12772 2.12915 2.13810 2.14243 Alpha virt. eigenvalues -- 2.15081 2.15509 2.16158 2.16251 2.16534 Alpha virt. eigenvalues -- 2.17721 2.18369 2.18533 2.18990 2.19292 Alpha virt. eigenvalues -- 2.19863 2.20767 2.21497 2.22227 2.22547 Alpha virt. eigenvalues -- 2.22877 2.23439 2.23603 2.23829 2.24929 Alpha virt. eigenvalues -- 2.25155 2.25535 2.25893 2.26515 2.26765 Alpha virt. eigenvalues -- 2.27201 2.27479 2.27731 2.28059 2.29328 Alpha virt. eigenvalues -- 2.29621 2.29820 2.30941 2.31311 2.31408 Alpha virt. eigenvalues -- 2.32497 2.32904 2.33259 2.33450 2.34496 Alpha virt. eigenvalues -- 2.34592 2.35411 2.35808 2.36399 2.36423 Alpha virt. eigenvalues -- 2.37133 2.38164 2.38464 2.39155 2.39973 Alpha virt. eigenvalues -- 2.40219 2.41444 2.41976 2.42470 2.42546 Alpha virt. eigenvalues -- 2.43250 2.44105 2.44670 2.45575 2.46890 Alpha virt. eigenvalues -- 2.47272 2.47984 2.48841 2.49005 2.49424 Alpha virt. eigenvalues -- 2.49612 2.50944 2.51779 2.52271 2.52715 Alpha virt. eigenvalues -- 2.53753 2.54360 2.54789 2.55070 2.55672 Alpha virt. eigenvalues -- 2.56298 2.56533 2.57557 2.58063 2.58404 Alpha virt. eigenvalues -- 2.59045 2.59624 2.60262 2.60625 2.61311 Alpha virt. eigenvalues -- 2.61682 2.62628 2.62940 2.63095 2.63726 Alpha virt. eigenvalues -- 2.64557 2.65611 2.66272 2.66465 2.67008 Alpha virt. eigenvalues -- 2.67492 2.67711 2.68126 2.69000 2.69321 Alpha virt. eigenvalues -- 2.70085 2.70247 2.70360 2.71491 2.71648 Alpha virt. eigenvalues -- 2.72615 2.72846 2.73314 2.74234 2.74526 Alpha virt. eigenvalues -- 2.74827 2.75466 2.76054 2.76332 2.76733 Alpha virt. eigenvalues -- 2.77366 2.77686 2.77720 2.78226 2.78542 Alpha virt. eigenvalues -- 2.79386 2.79888 2.79988 2.80845 2.81385 Alpha virt. eigenvalues -- 2.82013 2.82200 2.82568 2.83225 2.83928 Alpha virt. eigenvalues -- 2.84078 2.84437 2.84966 2.85564 2.85982 Alpha virt. eigenvalues -- 2.86559 2.87006 2.87460 2.87778 2.88168 Alpha virt. eigenvalues -- 2.88818 2.89053 2.89617 2.90057 2.90242 Alpha virt. eigenvalues -- 2.90982 2.91296 2.91610 2.92104 2.92392 Alpha virt. eigenvalues -- 2.92580 2.93111 2.93440 2.93888 2.94047 Alpha virt. eigenvalues -- 2.94414 2.94565 2.94990 2.95376 2.96319 Alpha virt. eigenvalues -- 2.96431 2.97306 2.97710 2.97915 2.98132 Alpha virt. eigenvalues -- 2.98385 2.98819 2.99026 2.99326 2.99799 Alpha virt. eigenvalues -- 2.99926 3.00369 3.00569 3.01106 3.01453 Alpha virt. eigenvalues -- 3.01977 3.02035 3.02769 3.03343 3.03899 Alpha virt. eigenvalues -- 3.04335 3.05021 3.05483 3.05883 3.06076 Alpha virt. eigenvalues -- 3.06223 3.07023 3.07414 3.07933 3.08626 Alpha virt. eigenvalues -- 3.08862 3.09135 3.09816 3.09997 3.10165 Alpha virt. eigenvalues -- 3.10435 3.10982 3.11677 3.12114 3.12458 Alpha virt. eigenvalues -- 3.12632 3.13218 3.13274 3.14304 3.14423 Alpha virt. eigenvalues -- 3.14644 3.15332 3.15526 3.15895 3.15966 Alpha virt. eigenvalues -- 3.16858 3.17451 3.17750 3.18370 3.18505 Alpha virt. eigenvalues -- 3.18640 3.19826 3.19906 3.20304 3.20373 Alpha virt. eigenvalues -- 3.20729 3.20799 3.21120 3.21515 3.22178 Alpha virt. eigenvalues -- 3.22374 3.22555 3.23059 3.23238 3.23820 Alpha virt. eigenvalues -- 3.23969 3.24429 3.24783 3.24791 3.25762 Alpha virt. eigenvalues -- 3.25787 3.25960 3.26253 3.26612 3.26941 Alpha virt. eigenvalues -- 3.27292 3.27650 3.28090 3.28346 3.28735 Alpha virt. eigenvalues -- 3.28998 3.29262 3.29310 3.29674 3.30270 Alpha virt. eigenvalues -- 3.30526 3.31032 3.31158 3.31563 3.32126 Alpha virt. eigenvalues -- 3.32211 3.32641 3.33011 3.33880 3.34064 Alpha virt. eigenvalues -- 3.34312 3.34625 3.34982 3.35489 3.36067 Alpha virt. eigenvalues -- 3.36199 3.36626 3.37172 3.37502 3.37773 Alpha virt. eigenvalues -- 3.38487 3.38509 3.38913 3.39189 3.39730 Alpha virt. eigenvalues -- 3.39866 3.39975 3.40154 3.40522 3.40700 Alpha virt. eigenvalues -- 3.41146 3.41672 3.41789 3.42488 3.43068 Alpha virt. eigenvalues -- 3.43315 3.43615 3.43926 3.44173 3.44631 Alpha virt. eigenvalues -- 3.44881 3.45264 3.45455 3.45929 3.46465 Alpha virt. eigenvalues -- 3.46806 3.47055 3.47553 3.47627 3.48518 Alpha virt. eigenvalues -- 3.48626 3.48957 3.49113 3.49968 3.50218 Alpha virt. eigenvalues -- 3.50630 3.50779 3.51484 3.51582 3.51842 Alpha virt. eigenvalues -- 3.52429 3.52842 3.52926 3.53197 3.53625 Alpha virt. eigenvalues -- 3.54563 3.54673 3.54941 3.55492 3.55847 Alpha virt. eigenvalues -- 3.56211 3.56602 3.57077 3.57485 3.57599 Alpha virt. eigenvalues -- 3.58025 3.58133 3.58816 3.59214 3.59430 Alpha virt. eigenvalues -- 3.59873 3.60368 3.60723 3.60869 3.61205 Alpha virt. eigenvalues -- 3.61542 3.61763 3.62141 3.62555 3.62666 Alpha virt. eigenvalues -- 3.63326 3.63400 3.63742 3.64032 3.64678 Alpha virt. eigenvalues -- 3.64999 3.65278 3.65512 3.66245 3.66732 Alpha virt. eigenvalues -- 3.66914 3.67411 3.67685 3.68215 3.68506 Alpha virt. eigenvalues -- 3.68851 3.69483 3.69750 3.70112 3.70323 Alpha virt. eigenvalues -- 3.70528 3.70789 3.71382 3.71576 3.72065 Alpha virt. eigenvalues -- 3.72489 3.72888 3.73150 3.73882 3.74322 Alpha virt. eigenvalues -- 3.74776 3.75106 3.75534 3.75969 3.76142 Alpha virt. eigenvalues -- 3.76745 3.76857 3.77371 3.77688 3.78610 Alpha virt. eigenvalues -- 3.78772 3.79315 3.79379 3.80104 3.80215 Alpha virt. eigenvalues -- 3.80768 3.80928 3.81093 3.81947 3.82316 Alpha virt. eigenvalues -- 3.82485 3.83402 3.84312 3.84379 3.84712 Alpha virt. eigenvalues -- 3.85632 3.86556 3.86657 3.86977 3.87237 Alpha virt. eigenvalues -- 3.87784 3.88084 3.88724 3.88933 3.89294 Alpha virt. eigenvalues -- 3.89588 3.89917 3.90574 3.91296 3.91532 Alpha virt. eigenvalues -- 3.92225 3.92570 3.93052 3.93346 3.94025 Alpha virt. eigenvalues -- 3.94664 3.94951 3.95388 3.95803 3.96032 Alpha virt. eigenvalues -- 3.96419 3.96621 3.97170 3.97316 3.98017 Alpha virt. eigenvalues -- 3.98112 3.98506 3.98778 3.99368 3.99515 Alpha virt. eigenvalues -- 3.99710 4.00310 4.00460 4.00671 4.01087 Alpha virt. eigenvalues -- 4.01603 4.01890 4.02192 4.02859 4.03098 Alpha virt. eigenvalues -- 4.03736 4.04220 4.04609 4.04908 4.05597 Alpha virt. eigenvalues -- 4.06013 4.06135 4.06271 4.06835 4.07089 Alpha virt. eigenvalues -- 4.07207 4.07670 4.08212 4.08762 4.09013 Alpha virt. eigenvalues -- 4.09282 4.09715 4.09917 4.10382 4.10825 Alpha virt. eigenvalues -- 4.11411 4.11486 4.12333 4.12720 4.12850 Alpha virt. eigenvalues -- 4.14127 4.15285 4.15654 4.15897 4.16653 Alpha virt. eigenvalues -- 4.17215 4.17630 4.18182 4.18723 4.19383 Alpha virt. eigenvalues -- 4.19545 4.20515 4.21117 4.21815 4.22253 Alpha virt. eigenvalues -- 4.23228 4.23420 4.23934 4.24049 4.24942 Alpha virt. eigenvalues -- 4.25081 4.25414 4.26073 4.26745 4.27123 Alpha virt. eigenvalues -- 4.27423 4.27876 4.28395 4.28918 4.29111 Alpha virt. eigenvalues -- 4.29491 4.30256 4.30512 4.30698 4.31700 Alpha virt. eigenvalues -- 4.31746 4.32547 4.32727 4.33063 4.33572 Alpha virt. eigenvalues -- 4.34202 4.34849 4.35360 4.35471 4.36274 Alpha virt. eigenvalues -- 4.36552 4.37152 4.37498 4.38012 4.38192 Alpha virt. eigenvalues -- 4.39083 4.39508 4.39879 4.39993 4.41007 Alpha virt. eigenvalues -- 4.41170 4.41830 4.42010 4.42552 4.42888 Alpha virt. eigenvalues -- 4.43831 4.44146 4.44659 4.44959 4.45264 Alpha virt. eigenvalues -- 4.46022 4.46678 4.46936 4.47247 4.47639 Alpha virt. eigenvalues -- 4.48467 4.49036 4.49394 4.49429 4.50261 Alpha virt. eigenvalues -- 4.50656 4.50765 4.51556 4.51880 4.52666 Alpha virt. eigenvalues -- 4.53001 4.53575 4.53773 4.53875 4.54035 Alpha virt. eigenvalues -- 4.54330 4.54601 4.54796 4.55301 4.55793 Alpha virt. eigenvalues -- 4.55958 4.56389 4.56808 4.57366 4.57874 Alpha virt. eigenvalues -- 4.58020 4.58301 4.58703 4.59291 4.59435 Alpha virt. eigenvalues -- 4.59677 4.59955 4.60231 4.60535 4.60889 Alpha virt. eigenvalues -- 4.61034 4.61549 4.62038 4.62202 4.62444 Alpha virt. eigenvalues -- 4.62957 4.63000 4.63743 4.63779 4.64575 Alpha virt. eigenvalues -- 4.64827 4.65203 4.65713 4.66709 4.66830 Alpha virt. eigenvalues -- 4.66952 4.67793 4.68148 4.68223 4.69184 Alpha virt. eigenvalues -- 4.69386 4.69662 4.70717 4.71042 4.71382 Alpha virt. eigenvalues -- 4.71665 4.72221 4.72840 4.73117 4.74445 Alpha virt. eigenvalues -- 4.74749 4.74971 4.75300 4.76543 4.77039 Alpha virt. eigenvalues -- 4.77935 4.78217 4.78597 4.78922 4.79496 Alpha virt. eigenvalues -- 4.80012 4.80673 4.81141 4.81538 4.81761 Alpha virt. eigenvalues -- 4.82594 4.83198 4.84208 4.84718 4.85536 Alpha virt. eigenvalues -- 4.86146 4.86416 4.86924 4.87153 4.87621 Alpha virt. eigenvalues -- 4.88311 4.88822 4.89285 4.89863 4.90515 Alpha virt. eigenvalues -- 4.91094 4.92505 4.93022 4.93937 4.94613 Alpha virt. eigenvalues -- 4.95461 4.96049 4.96344 4.96780 4.97539 Alpha virt. eigenvalues -- 4.98105 4.98894 4.99057 5.00262 5.00589 Alpha virt. eigenvalues -- 5.01017 5.01642 5.01826 5.02136 5.02279 Alpha virt. eigenvalues -- 5.02882 5.03724 5.03992 5.04325 5.04514 Alpha virt. eigenvalues -- 5.05204 5.05577 5.05811 5.05991 5.06545 Alpha virt. eigenvalues -- 5.06887 5.07937 5.08671 5.08995 5.09501 Alpha virt. eigenvalues -- 5.09765 5.10576 5.10856 5.11322 5.11746 Alpha virt. eigenvalues -- 5.12024 5.12159 5.12234 5.12735 5.12850 Alpha virt. eigenvalues -- 5.13101 5.13449 5.13529 5.14135 5.14521 Alpha virt. eigenvalues -- 5.14810 5.15178 5.15421 5.15743 5.16262 Alpha virt. eigenvalues -- 5.16956 5.17161 5.17770 5.18150 5.18260 Alpha virt. eigenvalues -- 5.18543 5.19447 5.19938 5.20082 5.20847 Alpha virt. eigenvalues -- 5.21390 5.21578 5.21950 5.22771 5.23203 Alpha virt. eigenvalues -- 5.23426 5.23639 5.24664 5.25553 5.26463 Alpha virt. eigenvalues -- 5.27048 5.27437 5.28204 5.28667 5.30487 Alpha virt. eigenvalues -- 5.30601 5.31541 5.31616 5.31918 5.32370 Alpha virt. eigenvalues -- 5.33219 5.33595 5.34437 5.35232 5.35822 Alpha virt. eigenvalues -- 5.36259 5.37400 5.37674 5.38072 5.38602 Alpha virt. eigenvalues -- 5.40152 5.40851 5.41638 5.43618 5.44504 Alpha virt. eigenvalues -- 5.45532 5.45812 5.46984 5.47144 5.48195 Alpha virt. eigenvalues -- 5.49688 5.50478 5.51043 5.51580 5.52009 Alpha virt. eigenvalues -- 5.52474 5.53069 5.54208 5.54915 5.55629 Alpha virt. eigenvalues -- 5.55941 5.56056 5.56643 5.57235 5.57496 Alpha virt. eigenvalues -- 5.57854 5.58441 5.59112 5.60346 5.60744 Alpha virt. eigenvalues -- 5.61465 5.61743 5.62642 5.63639 5.64007 Alpha virt. eigenvalues -- 5.64878 5.65273 5.65377 5.65546 5.66260 Alpha virt. eigenvalues -- 5.66393 5.66829 5.67189 5.67450 5.67700 Alpha virt. eigenvalues -- 5.67762 5.68745 5.69072 5.69596 5.69727 Alpha virt. eigenvalues -- 5.70232 5.70646 5.71003 5.71778 5.72092 Alpha virt. eigenvalues -- 5.72434 5.72622 5.73113 5.73628 5.74105 Alpha virt. eigenvalues -- 5.74485 5.74729 5.74931 5.75050 5.75277 Alpha virt. eigenvalues -- 5.75593 5.75817 5.76213 5.76428 5.77010 Alpha virt. eigenvalues -- 5.77352 5.77708 5.77851 5.78371 5.78558 Alpha virt. eigenvalues -- 5.78681 5.79323 5.79648 5.80131 5.80899 Alpha virt. eigenvalues -- 5.81528 5.81850 5.82221 5.82451 5.82793 Alpha virt. eigenvalues -- 5.83227 5.84211 5.84597 5.85548 5.86274 Alpha virt. eigenvalues -- 5.86930 5.87150 5.87857 5.88655 5.88897 Alpha virt. eigenvalues -- 5.90585 5.91114 5.92365 5.92514 5.92886 Alpha virt. eigenvalues -- 5.93049 5.93850 5.94619 5.95206 5.95774 Alpha virt. eigenvalues -- 5.96321 5.96498 5.97818 5.98469 5.98780 Alpha virt. eigenvalues -- 5.99086 5.99773 6.00792 6.01056 6.02023 Alpha virt. eigenvalues -- 6.02483 6.04332 6.05358 6.05686 6.06459 Alpha virt. eigenvalues -- 6.06758 6.07628 6.07828 6.07993 6.08496 Alpha virt. eigenvalues -- 6.09364 6.09927 6.10114 6.10220 6.10728 Alpha virt. eigenvalues -- 6.12027 6.12237 6.12328 6.12671 6.12852 Alpha virt. eigenvalues -- 6.13621 6.14486 6.15632 6.15861 6.16793 Alpha virt. eigenvalues -- 6.18484 6.19456 6.19975 6.20244 6.21017 Alpha virt. eigenvalues -- 6.22386 6.23421 6.24402 6.25459 6.25917 Alpha virt. eigenvalues -- 6.28698 6.29672 6.30799 6.32357 6.33847 Alpha virt. eigenvalues -- 6.34831 6.37775 6.38661 6.39279 6.39638 Alpha virt. eigenvalues -- 6.42386 6.45154 6.45760 6.49684 6.53821 Alpha virt. eigenvalues -- 6.55750 6.57357 6.58175 6.60834 6.61915 Alpha virt. eigenvalues -- 6.64788 6.73663 6.94565 6.95898 6.96878 Alpha virt. eigenvalues -- 6.99708 7.01007 7.02745 7.03572 7.04971 Alpha virt. eigenvalues -- 7.05321 7.06459 7.07368 7.10337 7.11497 Alpha virt. eigenvalues -- 7.14022 7.14530 7.15557 7.17533 7.18872 Alpha virt. eigenvalues -- 7.18970 7.20886 7.24145 7.25038 7.25822 Alpha virt. eigenvalues -- 7.29201 9.22611 9.25885 9.34615 9.35878 Alpha virt. eigenvalues -- 9.46009 9.48122 9.54532 9.62382 9.67819 Alpha virt. eigenvalues -- 9.68421 9.78587 9.80956 11.92442 11.93942 Alpha virt. eigenvalues -- 11.94014 11.94479 11.95495 11.96288 11.96404 Alpha virt. eigenvalues -- 11.97572 11.99353 12.19154 12.22395 12.23766 Alpha virt. eigenvalues -- 12.29713 12.33148 12.51796 12.56526 16.17589 Alpha virt. eigenvalues -- 19.23628 19.26791 19.68775 19.72992 23.08402 Alpha virt. eigenvalues -- 23.14721 23.17224 23.18090 23.22390 23.26668 Alpha virt. eigenvalues -- 23.33260 23.38481 23.40452 23.45120 23.49791 Alpha virt. eigenvalues -- 23.53458 23.56883 23.84633 23.84764 23.85317 Alpha virt. eigenvalues -- 23.88607 23.89390 23.90617 23.91457 23.94097 Alpha virt. eigenvalues -- 23.96180 23.98381 24.05790 24.06875 24.08248 Alpha virt. eigenvalues -- 24.19946 33.23277 33.26124 33.34927 33.52460 Alpha virt. eigenvalues -- 33.53676 33.55360 Condensed to atoms (all electrons): Mulliken charges: 1 1 Ni 0.651436 2 S -0.511750 3 S -0.158452 4 S -0.153808 5 S -0.526960 6 N 0.058717 7 N 0.276226 8 N 0.048669 9 N 0.222644 10 N 0.106996 11 N 0.153101 12 B -0.422206 13 C -0.373381 14 C -0.148422 15 H 0.132432 16 C -0.004587 17 H 0.149972 18 C 0.189690 19 C -0.157889 20 H 0.107581 21 H 0.003270 22 H 0.068482 23 C -0.302077 24 H 0.100423 25 H 0.101602 26 H 0.050600 27 C -0.352008 28 H 0.098869 29 H 0.106398 30 H 0.097233 31 C -0.227977 32 C -0.136902 33 H 0.168721 34 C 0.001252 35 H 0.144398 36 C 0.192383 37 C -0.042060 38 H 0.097937 39 H -0.042582 40 H 0.008903 41 C -0.322721 42 H 0.097746 43 H 0.061858 44 H 0.098018 45 C -0.357556 46 H 0.094363 47 H 0.097972 48 H 0.108744 49 C 0.142869 50 H 0.132245 51 C -0.027021 52 H 0.172010 53 C -0.034931 54 H 0.143578 55 C 0.135140 56 C -0.186380 57 H 0.109971 58 H 0.000717 59 H 0.110220 60 C -0.340201 61 H 0.102576 62 H 0.109541 63 H 0.101548 64 C -0.275859 65 H 0.108392 66 H 0.110741 67 H 0.014477 68 C 0.079287 69 C -0.254235 70 H 0.134027 71 C -0.216598 72 H 0.136265 73 C -0.121245 74 H 0.131906 75 C -0.239713 76 H 0.139264 77 C -0.156206 78 H 0.082316 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.651436 2 S -0.511750 3 S -0.158452 4 S -0.153808 5 S -0.526960 6 N 0.058717 7 N 0.276226 8 N 0.048669 9 N 0.222644 10 N 0.106996 11 N 0.153101 12 B -0.422206 13 C -0.373381 14 C -0.015989 16 C 0.145385 18 C 0.189690 19 C 0.021443 23 C -0.049452 27 C -0.049508 31 C -0.227977 32 C 0.031820 34 C 0.145650 36 C 0.192383 37 C 0.022198 41 C -0.065099 45 C -0.056477 49 C 0.275114 51 C 0.144989 53 C 0.108647 55 C 0.135140 56 C 0.034528 60 C -0.026535 64 C -0.042248 68 C 0.079287 69 C -0.120208 71 C -0.080333 73 C 0.010661 75 C -0.100448 77 C -0.073890 APT charges: 1 1 Ni -0.149901 2 S -0.351910 3 S -0.096722 4 S -0.164856 5 S -0.460787 6 N -0.964290 7 N -0.682400 8 N -0.957267 9 N -0.673804 10 N -0.789525 11 N -0.518782 12 B 1.944713 13 C 0.770786 14 C 0.016469 15 H 0.094193 16 C -0.086971 17 H 0.107010 18 C 0.636421 19 C 0.020598 20 H -0.046580 21 H 0.030204 22 H -0.039845 23 C 0.030402 24 H -0.045878 25 H -0.043007 26 H 0.016009 27 C 0.064674 28 H -0.031969 29 H -0.033478 30 H -0.037673 31 C 0.828175 32 C 0.010551 33 H 0.096574 34 C -0.078232 35 H 0.102556 36 C 0.630398 37 C 0.006106 38 H -0.048335 39 H -0.001765 40 H 0.026612 41 C 0.032776 42 H -0.038815 43 H 0.002914 44 H -0.040288 45 C 0.064185 46 H -0.034966 47 H -0.035221 48 H -0.035613 49 C 0.331470 50 H 0.182984 51 C 0.059252 52 H 0.128387 53 C -0.011832 54 H 0.136425 55 C 0.637360 56 C 0.023250 57 H -0.008399 58 H 0.018578 59 H -0.033531 60 C 0.056375 61 H -0.023743 62 H -0.029811 63 H -0.026330 64 C 0.023760 65 H -0.027005 66 H -0.033249 67 H 0.014905 68 C -0.397278 69 C -0.004430 70 H 0.009114 71 C -0.030498 72 H 0.007531 73 C -0.037241 74 H 0.014699 75 C -0.032407 76 H 0.006831 77 C -0.017533 78 H 0.018920 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Ni -0.149901 2 S -0.351910 3 S -0.096722 4 S -0.164856 5 S -0.460787 6 N -0.964290 7 N -0.682400 8 N -0.957267 9 N -0.673804 10 N -0.789525 11 N -0.518782 12 B 1.944713 13 C 0.770786 14 C 0.110663 16 C 0.020039 18 C 0.636421 19 C -0.035622 23 C -0.042473 27 C -0.038446 31 C 0.828175 32 C 0.107125 34 C 0.024325 36 C 0.630398 37 C -0.017383 41 C -0.043414 45 C -0.041614 49 C 0.514455 51 C 0.187638 53 C 0.124593 55 C 0.637360 56 C -0.000103 60 C -0.023510 64 C -0.021589 68 C -0.397278 69 C 0.004684 71 C -0.022967 73 C -0.022542 75 C -0.025576 77 C 0.001387 Electronic spatial extent (au): = 19984.6968 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.2393 Y= 1.6148 Z= -0.1103 Tot= 11.3552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -302.1615 YY= -217.6755 ZZ= -258.0297 XY= 1.2947 XZ= 0.6507 YZ= 0.4561 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8726 YY= 41.6134 ZZ= 1.2592 XY= 1.2947 XZ= 0.6507 YZ= 0.4561 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 152.3214 YYY= 105.4815 ZZZ= 16.1818 XYY= -43.6683 XXY= -8.8511 XXZ= -6.3822 XZZ= 27.4126 YZZ= -73.8684 YYZ= -15.3974 XYZ= -12.9784 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10919.7246 YYYY= -9345.0654 ZZZZ= -6357.1154 XXXY= 74.9089 XXXZ= 41.7963 YYYX= -79.3370 YYYZ= 7.6882 ZZZX= 21.5533 ZZZY= -48.7827 XXYY= -3466.1928 XXZZ= -3052.7323 YYZZ= -2536.8121 XXYZ= 40.6310 YYXZ= -27.0743 ZZXY= 0.6874 N-N= 6.838931695363D+03 E-N=-2.432200619166D+04 KE= 4.489553908406D+03 Exact polarizability: 749.415 -29.258 664.719 -0.375 0.083 658.826 Approx polarizability: 937.512 -45.672 826.209 -3.555 -2.839 857.663 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 232903 NPrTT= 650294 LenC2= 180339 LenP2D= 345928. 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 --- -4.3357 0.0042 0.0055 0.0064 3.4776 6.7610 Low frequencies --- 25.9225 31.4941 37.0639 Diagonal vibrational polarizability: 82.9962328 112.6868372 177.7798478 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 -- 25.8845 31.4337 37.0386 Red. masses -- 4.7744 3.3718 4.5607 Frc consts -- 0.0019 0.0020 0.0037 IR Inten -- 3.2098 1.0043 0.0376 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 -0.00 -0.02 -0.01 0.01 -0.01 0.00 -0.02 -0.01 2 16 0.03 -0.02 -0.05 -0.00 0.03 0.00 -0.01 -0.04 -0.01 3 16 0.02 -0.02 -0.09 -0.00 0.06 0.01 0.00 -0.00 0.02 4 16 -0.02 -0.00 -0.10 0.02 0.03 0.02 0.04 0.04 -0.01 5 16 -0.04 -0.00 -0.06 -0.00 -0.01 0.00 0.03 0.03 -0.00 6 7 0.01 -0.01 -0.03 -0.01 0.00 -0.00 0.01 -0.04 -0.02 7 7 -0.00 0.03 0.00 0.00 -0.04 -0.03 0.00 -0.02 -0.01 8 7 -0.01 0.01 -0.03 -0.01 -0.00 0.00 0.00 -0.05 -0.01 9 7 0.01 -0.03 0.01 -0.00 -0.02 0.02 -0.01 -0.05 -0.01 10 7 -0.01 0.00 0.01 -0.02 -0.00 -0.01 -0.04 -0.06 -0.03 11 7 -0.00 -0.00 0.09 0.00 0.01 -0.00 0.02 -0.02 -0.01 12 5 -0.00 0.00 -0.03 -0.01 0.00 -0.00 -0.01 -0.04 -0.02 13 6 -0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.03 -0.01 14 6 0.01 0.00 -0.03 -0.00 -0.03 -0.01 0.02 -0.05 -0.03 15 1 0.02 -0.01 -0.04 -0.01 -0.02 0.00 0.03 -0.06 -0.04 16 6 0.01 0.03 -0.01 0.00 -0.05 -0.02 0.01 -0.04 -0.02 17 1 0.01 0.04 -0.01 0.01 -0.07 -0.03 0.02 -0.04 -0.02 18 6 -0.02 0.06 0.04 0.01 -0.06 -0.06 -0.02 0.01 0.02 19 6 -0.02 0.04 0.05 0.00 -0.03 -0.07 -0.04 0.01 0.03 20 1 -0.04 0.06 0.08 0.02 -0.06 -0.10 -0.07 0.04 0.05 21 1 -0.01 0.03 0.03 -0.01 -0.02 -0.03 -0.02 0.02 0.01 22 1 -0.02 0.00 0.07 -0.00 0.01 -0.10 -0.05 -0.03 0.04 23 6 -0.02 0.12 0.01 0.01 -0.10 -0.04 -0.01 0.05 0.01 24 1 -0.04 0.14 0.04 0.02 -0.11 -0.06 -0.02 0.07 0.03 25 1 -0.02 0.13 -0.00 0.02 -0.12 -0.02 0.01 0.05 -0.00 26 1 -0.01 0.12 -0.02 0.01 -0.09 -0.01 0.01 0.05 0.00 27 6 -0.04 0.07 0.08 0.02 -0.07 -0.10 -0.05 -0.01 0.03 28 1 -0.06 0.09 0.10 0.03 -0.08 -0.11 -0.07 0.01 0.04 29 1 -0.04 0.03 0.10 0.01 -0.05 -0.11 -0.06 -0.04 0.03 30 1 -0.04 0.09 0.07 0.03 -0.09 -0.09 -0.04 -0.01 0.02 31 6 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.05 -0.01 32 6 -0.01 -0.00 -0.03 0.01 -0.04 0.03 -0.01 -0.06 -0.02 33 1 -0.02 0.01 -0.04 0.02 -0.06 0.03 -0.00 -0.06 -0.02 34 6 -0.00 -0.03 -0.00 0.01 -0.06 0.04 -0.01 -0.05 -0.01 35 1 -0.00 -0.04 0.00 0.02 -0.09 0.06 -0.02 -0.05 -0.01 36 6 0.02 -0.06 0.04 0.01 -0.04 0.04 -0.03 -0.03 -0.02 37 6 0.01 -0.02 0.04 -0.08 0.08 -0.04 0.01 -0.06 0.02 38 1 0.02 -0.04 0.07 -0.06 0.05 -0.02 -0.01 -0.04 0.01 39 1 0.01 0.02 0.05 -0.18 0.18 0.02 0.05 -0.12 -0.01 40 1 0.00 -0.03 -0.01 -0.08 0.09 -0.19 0.03 -0.06 0.09 41 6 0.02 -0.11 0.02 0.12 -0.15 -0.04 -0.07 0.03 0.02 42 1 0.02 -0.13 0.05 0.10 -0.14 -0.01 -0.07 0.04 0.01 43 1 0.02 -0.11 -0.02 0.16 -0.12 -0.17 -0.08 0.02 0.08 44 1 0.02 -0.14 0.02 0.16 -0.27 0.00 -0.09 0.07 0.00 45 6 0.04 -0.05 0.10 -0.00 -0.06 0.23 -0.05 -0.03 -0.10 46 1 0.05 -0.07 0.11 0.02 -0.07 0.20 -0.07 -0.01 -0.08 47 1 0.05 -0.07 0.11 0.09 -0.13 0.33 -0.09 -0.01 -0.15 48 1 0.02 -0.01 0.12 -0.12 0.01 0.31 0.01 -0.07 -0.14 49 6 0.00 -0.02 0.04 -0.00 0.01 -0.00 0.01 -0.03 -0.01 50 1 0.02 -0.05 0.04 0.01 0.02 0.00 0.03 -0.01 -0.00 51 6 -0.03 0.04 0.03 -0.03 -0.01 -0.01 -0.05 -0.07 -0.04 52 1 -0.04 0.07 0.01 -0.04 -0.02 -0.02 -0.08 -0.09 -0.05 53 6 -0.02 0.04 0.08 -0.01 -0.00 -0.01 -0.01 -0.05 -0.03 54 1 -0.03 0.06 0.11 -0.02 -0.00 -0.01 -0.01 -0.04 -0.03 55 6 0.02 -0.01 0.14 0.02 0.02 0.00 0.07 0.01 0.01 56 6 0.00 -0.08 0.12 0.03 0.04 0.01 0.09 0.02 0.02 57 1 0.01 -0.09 0.16 0.05 0.05 0.01 0.12 0.05 0.03 58 1 -0.02 -0.08 0.06 0.02 0.04 0.02 0.05 0.04 0.02 59 1 -0.01 -0.14 0.13 0.04 0.03 -0.00 0.10 -0.01 -0.00 60 6 0.06 -0.03 0.23 0.03 0.02 -0.02 0.13 -0.02 -0.00 61 1 0.08 -0.03 0.26 0.05 0.03 -0.01 0.17 0.01 0.01 62 1 0.05 -0.09 0.24 0.04 0.01 -0.03 0.14 -0.06 -0.02 63 1 0.09 0.02 0.25 0.02 0.01 -0.02 0.12 -0.03 -0.01 64 6 0.03 0.08 0.14 0.01 0.03 0.02 0.06 0.07 0.03 65 1 0.04 0.06 0.19 0.02 0.04 0.02 0.09 0.09 0.05 66 1 0.04 0.15 0.16 0.00 0.03 0.01 0.05 0.07 0.03 67 1 0.01 0.09 0.06 0.00 0.04 0.02 0.02 0.08 0.03 68 6 -0.00 0.00 -0.04 -0.02 0.02 0.00 -0.02 0.03 -0.01 69 6 -0.00 0.00 -0.06 0.00 0.04 0.01 0.04 0.07 -0.07 70 1 -0.00 0.00 -0.05 0.02 0.03 0.02 0.11 0.04 -0.15 71 6 -0.00 0.00 -0.08 -0.00 0.06 0.01 0.03 0.16 -0.01 72 1 0.00 0.00 -0.10 0.01 0.07 0.02 0.09 0.19 -0.06 73 6 -0.00 0.00 -0.10 -0.02 0.07 0.00 -0.04 0.20 0.10 74 1 0.00 0.00 -0.12 -0.02 0.08 0.00 -0.05 0.26 0.15 75 6 -0.00 0.00 -0.08 -0.04 0.05 -0.01 -0.11 0.15 0.16 76 1 -0.00 0.00 -0.09 -0.05 0.06 -0.02 -0.17 0.18 0.25 77 6 -0.00 0.00 -0.05 -0.03 0.03 -0.01 -0.10 0.07 0.10 78 1 -0.00 0.00 -0.04 -0.05 0.02 -0.02 -0.15 0.03 0.15 4 5 6 A A A Frequencies -- 42.3162 49.0674 53.8660 Red. masses -- 4.3144 5.4705 6.4771 Frc consts -- 0.0046 0.0078 0.0111 IR Inten -- 0.0619 0.7069 0.8358 Atom AN X Y Z X Y Z X Y Z 1 28 -0.00 -0.00 -0.00 -0.02 -0.04 -0.04 0.01 0.04 -0.00 2 16 0.01 0.02 -0.00 -0.08 -0.07 -0.02 -0.07 -0.05 -0.01 3 16 0.00 0.02 -0.03 -0.05 -0.04 0.08 -0.04 -0.16 0.09 4 16 -0.02 -0.02 -0.01 0.05 0.02 0.05 -0.03 0.01 0.01 5 16 -0.03 -0.04 -0.01 0.07 0.02 0.01 0.12 0.19 0.04 6 7 0.01 0.01 -0.04 -0.05 0.04 -0.04 0.02 -0.03 0.01 7 7 0.04 0.02 -0.02 -0.03 0.06 -0.01 -0.01 -0.04 -0.02 8 7 -0.03 0.02 -0.05 -0.03 0.02 -0.04 -0.00 0.03 -0.00 9 7 -0.05 0.01 -0.02 0.02 -0.02 -0.05 0.00 0.04 -0.02 10 7 0.03 0.03 -0.03 -0.03 0.03 -0.04 0.02 0.02 0.04 11 7 0.02 0.02 -0.01 -0.00 0.04 -0.00 -0.00 0.00 0.01 12 5 0.00 0.01 -0.05 -0.04 0.02 -0.04 0.02 0.01 0.02 13 6 0.02 0.01 -0.02 -0.02 -0.00 -0.04 -0.00 0.01 -0.00 14 6 0.03 0.02 -0.06 -0.09 0.13 -0.01 0.05 -0.11 -0.01 15 1 0.03 0.03 -0.08 -0.12 0.17 -0.01 0.08 -0.16 -0.01 16 6 0.05 0.03 -0.04 -0.08 0.14 0.01 0.03 -0.12 -0.03 17 1 0.07 0.04 -0.04 -0.10 0.19 0.03 0.03 -0.17 -0.05 18 6 0.06 0.02 0.01 0.02 0.02 -0.01 -0.08 0.01 -0.03 19 6 0.05 -0.00 0.03 0.03 -0.01 -0.01 -0.13 0.07 -0.03 20 1 0.07 -0.01 0.05 0.06 -0.02 -0.00 -0.20 0.12 -0.02 21 1 0.03 -0.01 0.04 0.01 -0.03 0.00 -0.07 0.13 -0.04 22 1 0.04 0.00 0.02 0.04 0.02 -0.01 -0.16 0.01 -0.02 23 6 0.08 0.03 0.01 0.01 -0.03 0.01 -0.04 0.06 -0.02 24 1 0.09 0.03 0.03 0.06 -0.06 0.00 -0.08 0.09 -0.01 25 1 0.09 0.04 -0.00 -0.00 -0.01 0.00 0.00 0.02 -0.02 26 1 0.07 0.02 0.02 -0.03 -0.06 0.02 0.00 0.11 -0.01 27 6 0.08 0.03 0.00 0.08 0.06 -0.04 -0.15 -0.06 -0.04 28 1 0.09 0.03 0.02 0.12 0.03 -0.03 -0.21 -0.03 -0.05 29 1 0.07 0.03 -0.00 0.07 0.09 -0.06 -0.17 -0.10 -0.04 30 1 0.09 0.04 -0.01 0.08 0.08 -0.05 -0.13 -0.11 -0.04 31 6 -0.02 0.01 -0.01 -0.01 -0.02 -0.05 0.01 0.02 -0.00 32 6 -0.06 0.03 -0.08 -0.01 0.04 -0.04 -0.02 0.08 -0.03 33 1 -0.07 0.05 -0.11 -0.02 0.07 -0.03 -0.03 0.10 -0.04 34 6 -0.08 0.03 -0.06 0.02 0.02 -0.04 -0.01 0.08 -0.04 35 1 -0.10 0.03 -0.06 0.04 0.02 -0.04 -0.01 0.10 -0.05 36 6 -0.04 -0.01 0.03 0.06 -0.06 -0.04 0.05 -0.02 -0.00 37 6 -0.04 0.03 0.04 0.06 -0.10 -0.04 0.04 -0.02 -0.02 38 1 -0.03 0.00 0.08 0.09 -0.12 -0.04 0.07 -0.06 -0.01 39 1 -0.05 0.09 0.05 0.07 -0.09 -0.04 0.02 0.03 -0.01 40 1 -0.06 0.03 -0.02 0.04 -0.11 -0.04 0.00 -0.04 -0.07 41 6 -0.05 -0.08 0.02 0.04 -0.09 -0.04 0.06 -0.10 -0.03 42 1 -0.06 -0.09 0.06 0.07 -0.12 -0.04 0.09 -0.14 -0.01 43 1 -0.04 -0.07 -0.03 0.00 -0.11 -0.05 0.03 -0.12 -0.09 44 1 -0.06 -0.12 0.00 0.04 -0.06 -0.04 0.07 -0.11 -0.02 45 6 -0.03 -0.01 0.10 0.11 -0.04 -0.04 0.12 0.01 0.08 46 1 -0.01 -0.03 0.11 0.14 -0.07 -0.02 0.17 -0.04 0.09 47 1 -0.01 -0.03 0.12 0.11 -0.01 -0.04 0.15 0.02 0.10 48 1 -0.05 0.04 0.12 0.13 -0.01 -0.04 0.11 0.08 0.11 49 6 -0.00 -0.00 -0.03 -0.01 0.03 -0.02 -0.00 0.01 0.02 50 1 -0.04 -0.04 -0.05 0.01 0.02 -0.02 -0.02 0.00 0.02 51 6 0.07 0.07 -0.00 -0.04 0.04 -0.04 0.04 0.02 0.04 52 1 0.10 0.10 0.01 -0.06 0.04 -0.05 0.06 0.02 0.05 53 6 0.06 0.06 0.01 -0.02 0.05 -0.01 0.02 0.01 0.02 54 1 0.08 0.08 0.03 -0.02 0.06 -0.00 0.03 0.00 0.01 55 6 -0.02 -0.01 -0.01 0.05 0.07 0.04 -0.02 -0.00 -0.02 56 6 -0.03 -0.03 -0.02 0.08 0.06 0.05 -0.06 -0.00 -0.02 57 1 -0.05 -0.05 -0.02 0.12 0.08 0.08 -0.07 -0.01 -0.04 58 1 -0.01 -0.04 -0.04 0.05 0.08 0.05 -0.05 -0.01 -0.03 59 1 -0.03 -0.03 -0.01 0.10 0.02 0.02 -0.07 0.01 -0.00 60 6 -0.06 0.01 0.01 0.10 0.04 0.04 -0.03 0.00 -0.00 61 1 -0.08 -0.01 0.01 0.14 0.06 0.07 -0.05 -0.00 -0.02 62 1 -0.06 0.03 0.02 0.11 -0.00 0.01 -0.05 0.01 0.02 63 1 -0.05 0.03 0.02 0.07 0.05 0.03 -0.01 0.00 0.00 64 6 -0.01 -0.04 -0.03 0.02 0.12 0.08 -0.00 -0.01 -0.05 65 1 -0.03 -0.05 -0.04 0.06 0.14 0.10 -0.01 -0.01 -0.07 66 1 0.00 -0.03 -0.03 0.00 0.12 0.07 0.02 -0.02 -0.04 67 1 0.01 -0.05 -0.04 -0.02 0.14 0.09 -0.00 -0.01 -0.05 68 6 0.01 -0.02 -0.04 -0.04 -0.01 -0.01 0.02 -0.01 0.01 69 6 -0.01 -0.04 -0.13 -0.08 -0.04 0.07 0.02 -0.02 -0.09 70 1 -0.02 -0.04 -0.27 -0.12 -0.02 0.08 0.02 -0.02 -0.15 71 6 -0.01 -0.05 -0.03 -0.08 -0.08 0.14 0.02 -0.02 -0.12 72 1 -0.02 -0.07 -0.10 -0.11 -0.10 0.21 0.02 -0.03 -0.20 73 6 0.00 -0.05 0.18 -0.04 -0.10 0.13 0.02 -0.02 -0.04 74 1 0.00 -0.06 0.26 -0.03 -0.13 0.19 0.02 -0.03 -0.07 75 6 0.01 -0.03 0.27 0.00 -0.07 0.04 0.02 -0.01 0.06 76 1 0.02 -0.03 0.43 0.04 -0.09 0.02 0.03 -0.01 0.13 77 6 0.02 -0.02 0.16 0.00 -0.03 -0.03 0.02 -0.01 0.08 78 1 0.02 -0.01 0.24 0.03 -0.01 -0.10 0.02 -0.00 0.16 7 8 9 A A A Frequencies -- 57.1531 68.9146 75.7088 Red. masses -- 5.6277 5.1575 4.9435 Frc consts -- 0.0108 0.0144 0.0167 IR Inten -- 0.7028 2.0173 2.6291 Atom AN X Y Z X Y Z X Y Z 1 28 0.02 0.07 -0.04 0.01 -0.02 -0.04 0.01 0.02 0.00 2 16 -0.04 0.06 -0.01 0.00 0.04 0.01 0.02 -0.02 -0.03 3 16 -0.02 -0.10 0.02 0.01 0.13 0.05 0.02 0.09 -0.02 4 16 -0.08 -0.06 0.01 0.09 0.05 0.08 0.07 0.11 -0.04 5 16 0.06 0.09 0.01 0.05 -0.04 -0.00 0.01 0.06 -0.01 6 7 0.04 0.02 -0.04 0.01 -0.05 -0.03 0.02 0.00 -0.02 7 7 0.00 0.06 -0.03 -0.03 0.02 0.00 0.06 -0.07 -0.05 8 7 0.03 -0.03 -0.02 0.02 -0.01 -0.04 -0.02 0.02 -0.02 9 7 -0.00 -0.03 0.02 0.02 0.01 -0.07 0.02 -0.04 0.04 10 7 0.03 -0.02 -0.06 0.00 -0.03 -0.00 -0.03 0.03 0.00 11 7 -0.00 -0.05 -0.01 -0.03 -0.06 0.02 -0.07 0.00 0.01 12 5 0.04 -0.01 -0.05 0.01 -0.03 -0.02 -0.01 0.03 -0.02 13 6 0.02 0.04 -0.04 0.00 -0.04 -0.03 0.01 0.00 -0.01 14 6 0.02 0.03 -0.03 -0.02 -0.00 -0.01 0.07 -0.08 -0.05 15 1 0.03 0.02 -0.03 -0.02 -0.00 -0.02 0.08 -0.09 -0.06 16 6 -0.00 0.06 -0.02 -0.05 0.04 0.01 0.10 -0.12 -0.08 17 1 -0.02 0.07 -0.01 -0.07 0.09 0.03 0.14 -0.18 -0.10 18 6 0.01 0.05 -0.04 -0.06 0.07 0.05 0.03 -0.03 -0.04 19 6 -0.00 0.06 -0.04 -0.08 0.03 0.09 -0.03 0.01 -0.01 20 1 0.01 0.05 -0.05 -0.09 0.07 0.13 -0.09 0.06 0.01 21 1 -0.01 0.07 -0.02 -0.07 0.03 0.06 0.02 0.06 -0.02 22 1 -0.01 0.08 -0.05 -0.10 -0.02 0.10 -0.06 -0.05 -0.00 23 6 0.02 0.03 -0.02 -0.04 0.14 0.04 0.09 0.02 -0.02 24 1 0.03 0.02 -0.03 -0.05 0.16 0.08 0.05 0.05 -0.00 25 1 0.02 0.02 -0.02 -0.02 0.15 0.01 0.14 -0.02 -0.03 26 1 0.01 0.03 -0.00 -0.03 0.13 0.02 0.12 0.06 -0.00 27 6 0.02 0.04 -0.07 -0.08 0.07 0.10 -0.01 -0.09 -0.06 28 1 0.03 0.04 -0.08 -0.10 0.10 0.15 -0.05 -0.06 -0.06 29 1 0.01 0.06 -0.08 -0.10 0.00 0.11 -0.04 -0.12 -0.08 30 1 0.03 0.03 -0.07 -0.07 0.10 0.07 0.03 -0.13 -0.07 31 6 0.00 0.03 -0.03 0.01 -0.00 -0.05 -0.00 -0.00 0.01 32 6 0.05 -0.13 0.03 0.03 -0.00 -0.04 -0.01 -0.00 -0.00 33 1 0.08 -0.19 0.04 0.03 -0.00 -0.03 -0.01 0.01 -0.01 34 6 0.03 -0.13 0.05 0.02 0.01 -0.06 0.01 -0.04 0.03 35 1 0.03 -0.18 0.08 0.03 0.02 -0.06 0.02 -0.07 0.05 36 6 -0.06 0.03 0.01 0.03 -0.00 -0.07 0.02 -0.05 0.06 37 6 -0.08 0.09 -0.01 -0.00 0.04 -0.10 0.08 -0.11 0.12 38 1 -0.11 0.12 -0.02 0.02 0.02 -0.07 0.05 -0.08 0.11 39 1 -0.10 0.07 -0.00 -0.03 0.11 -0.07 0.14 -0.18 0.07 40 1 -0.04 0.12 -0.02 -0.02 0.04 -0.17 0.10 -0.10 0.22 41 6 -0.02 0.06 -0.00 0.08 -0.05 -0.10 -0.07 -0.01 0.11 42 1 -0.05 0.11 -0.02 0.07 -0.04 -0.09 -0.04 -0.04 0.10 43 1 0.04 0.09 -0.01 0.10 -0.03 -0.15 -0.11 -0.04 0.17 44 1 0.00 0.02 0.01 0.10 -0.10 -0.08 -0.10 0.06 0.08 45 6 -0.14 -0.01 0.01 0.04 -0.00 0.01 0.03 -0.04 -0.04 46 1 -0.19 0.03 0.02 0.05 -0.01 -0.01 0.02 -0.04 0.02 47 1 -0.14 -0.07 0.02 0.08 -0.02 0.05 -0.05 -0.01 -0.12 48 1 -0.17 -0.04 0.02 -0.02 0.02 0.04 0.13 -0.05 -0.09 49 6 0.04 -0.04 -0.03 0.00 -0.05 0.01 -0.04 0.01 0.01 50 1 0.08 -0.05 -0.02 0.02 -0.06 0.01 -0.03 0.00 0.01 51 6 -0.02 -0.01 -0.05 -0.03 -0.03 -0.00 -0.05 0.03 0.00 52 1 -0.04 0.00 -0.08 -0.03 -0.02 -0.01 -0.05 0.04 -0.00 53 6 -0.04 -0.03 -0.02 -0.05 -0.05 0.01 -0.08 0.01 0.01 54 1 -0.08 -0.03 -0.01 -0.08 -0.05 0.01 -0.10 0.01 0.01 55 6 -0.01 -0.08 0.04 -0.06 -0.09 0.02 -0.09 -0.01 0.01 56 6 -0.00 -0.15 0.03 0.02 -0.06 0.05 -0.07 -0.01 0.02 57 1 -0.02 -0.18 0.06 0.01 -0.08 0.06 -0.09 -0.02 0.02 58 1 0.02 -0.16 -0.01 0.07 -0.08 0.11 -0.04 -0.02 0.03 59 1 -0.00 -0.16 0.03 0.06 0.00 0.00 -0.06 0.02 0.01 60 6 -0.03 -0.07 0.10 -0.14 -0.05 -0.05 -0.11 0.00 0.01 61 1 -0.03 -0.09 0.12 -0.17 -0.07 -0.04 -0.12 -0.01 0.01 62 1 -0.03 -0.09 0.10 -0.11 0.03 -0.09 -0.11 0.02 0.01 63 1 -0.02 -0.04 0.11 -0.20 -0.06 -0.07 -0.11 0.00 0.01 64 6 -0.02 -0.06 0.06 -0.10 -0.17 0.06 -0.09 -0.02 0.01 65 1 -0.03 -0.09 0.10 -0.13 -0.21 0.08 -0.11 -0.05 0.03 66 1 -0.04 -0.01 0.07 -0.14 -0.16 0.05 -0.09 0.02 0.02 67 1 -0.01 -0.06 0.02 -0.04 -0.20 0.08 -0.06 -0.03 -0.02 68 6 0.04 -0.01 -0.03 0.01 -0.02 -0.01 -0.01 0.01 -0.02 69 6 0.04 0.00 0.08 0.02 -0.01 -0.01 -0.04 -0.00 0.07 70 1 0.05 0.00 0.11 0.03 -0.01 -0.02 -0.07 0.01 0.10 71 6 0.04 0.01 0.17 0.02 0.00 0.00 -0.04 -0.03 0.14 72 1 0.04 0.02 0.26 0.03 0.01 0.00 -0.07 -0.04 0.23 73 6 0.03 0.01 0.14 0.01 0.01 0.01 -0.01 -0.05 0.10 74 1 0.03 0.02 0.22 0.01 0.02 0.03 -0.01 -0.07 0.16 75 6 0.03 0.01 0.02 -0.00 0.00 0.01 0.02 -0.03 -0.01 76 1 0.03 0.01 -0.01 -0.01 0.01 0.02 0.04 -0.04 -0.05 77 6 0.04 -0.00 -0.06 -0.00 -0.01 -0.00 0.01 -0.00 -0.07 78 1 0.04 -0.01 -0.15 -0.01 -0.02 -0.00 0.04 0.01 -0.15 10 11 12 A A A Frequencies -- 81.6768 85.7170 91.5192 Red. masses -- 3.8766 4.2535 4.1623 Frc consts -- 0.0152 0.0184 0.0205 IR Inten -- 1.4957 2.3601 1.8744 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.02 0.02 0.00 -0.03 0.01 0.02 0.00 0.03 2 16 0.03 -0.01 0.01 0.06 -0.03 -0.01 0.05 -0.03 -0.01 3 16 0.02 -0.05 -0.03 0.06 0.01 -0.02 0.05 -0.01 -0.02 4 16 -0.03 -0.04 -0.03 0.06 0.07 -0.04 0.05 0.05 -0.05 5 16 -0.03 -0.02 -0.00 0.06 0.09 0.01 0.04 0.08 0.01 6 7 0.01 -0.02 0.01 -0.03 0.01 0.02 0.02 0.01 0.03 7 7 0.05 -0.04 0.01 -0.03 0.04 0.05 0.02 0.02 0.03 8 7 -0.01 0.01 0.00 -0.01 -0.03 0.03 -0.00 -0.02 0.02 9 7 -0.03 0.07 -0.05 -0.00 -0.03 0.01 -0.05 0.05 -0.02 10 7 -0.02 -0.01 0.00 -0.02 -0.02 0.01 -0.02 -0.02 0.00 11 7 -0.02 -0.01 -0.02 -0.04 -0.02 0.00 -0.07 -0.06 -0.01 12 5 -0.01 -0.00 0.01 -0.02 -0.01 0.02 0.00 -0.01 0.01 13 6 0.01 -0.02 0.02 -0.01 -0.01 0.02 0.02 0.02 0.03 14 6 0.05 -0.05 -0.02 -0.06 0.08 0.05 0.02 0.01 0.03 15 1 0.05 -0.05 -0.03 -0.08 0.11 0.05 0.02 0.01 0.03 16 6 0.07 -0.06 -0.02 -0.06 0.10 0.06 0.02 0.02 0.03 17 1 0.10 -0.08 -0.03 -0.08 0.14 0.08 0.02 0.02 0.03 18 6 0.03 0.00 0.06 0.03 -0.01 0.03 0.02 -0.01 -0.02 19 6 -0.08 0.04 0.13 -0.05 0.05 0.06 0.16 -0.06 -0.11 20 1 -0.09 0.07 0.17 -0.01 0.02 0.06 0.19 -0.12 -0.18 21 1 -0.07 0.07 0.17 -0.09 0.07 0.16 0.15 -0.10 -0.15 22 1 -0.16 -0.01 0.09 -0.12 0.09 -0.01 0.26 0.02 -0.08 23 6 0.14 0.08 0.10 0.11 -0.08 0.12 -0.14 -0.05 -0.11 24 1 0.09 0.12 0.14 0.13 -0.11 0.09 -0.12 -0.09 -0.14 25 1 0.22 0.03 0.07 0.15 -0.14 0.12 -0.25 0.02 -0.07 26 1 0.18 0.14 0.14 0.10 -0.05 0.21 -0.17 -0.13 -0.20 27 6 0.00 -0.05 0.01 0.09 -0.03 -0.13 0.02 0.05 0.11 28 1 -0.03 -0.01 0.07 0.14 -0.05 -0.10 0.03 0.02 0.05 29 1 -0.08 -0.12 -0.04 0.00 0.02 -0.22 0.14 0.09 0.20 30 1 0.09 -0.07 -0.04 0.19 -0.06 -0.18 -0.12 0.10 0.18 31 6 -0.01 0.01 -0.00 -0.00 -0.05 0.02 -0.00 -0.01 0.03 32 6 -0.03 0.07 -0.03 -0.01 -0.02 0.02 -0.05 0.06 -0.04 33 1 -0.03 0.08 -0.03 -0.01 -0.01 0.02 -0.06 0.07 -0.05 34 6 -0.05 0.11 -0.07 -0.00 -0.02 0.01 -0.08 0.10 -0.06 35 1 -0.07 0.15 -0.10 0.00 -0.01 0.01 -0.11 0.14 -0.10 36 6 -0.02 0.06 -0.05 -0.02 0.00 -0.03 -0.04 0.03 -0.00 37 6 -0.05 0.09 -0.08 -0.06 0.02 -0.07 -0.05 0.04 -0.01 38 1 -0.00 0.03 -0.05 -0.05 0.02 -0.09 -0.03 0.02 -0.01 39 1 -0.08 0.18 -0.04 -0.10 0.02 -0.05 -0.06 0.06 -0.00 40 1 -0.10 0.07 -0.17 -0.05 0.02 -0.10 -0.07 0.03 -0.03 41 6 0.02 -0.00 -0.08 0.03 0.04 -0.05 -0.04 -0.02 -0.02 42 1 0.01 0.00 -0.06 0.01 0.08 -0.07 -0.04 -0.03 0.01 43 1 0.04 0.01 -0.14 0.08 0.06 -0.05 -0.05 -0.02 -0.05 44 1 0.03 -0.06 -0.07 0.05 0.01 -0.03 -0.04 -0.04 -0.02 45 6 0.00 0.06 0.03 -0.06 -0.02 -0.04 -0.02 0.04 0.05 46 1 0.03 0.04 -0.02 -0.07 0.02 -0.11 0.01 0.02 0.03 47 1 0.07 0.06 0.09 -0.01 -0.01 0.00 0.02 0.05 0.08 48 1 -0.07 0.09 0.07 -0.12 -0.07 -0.02 -0.05 0.07 0.07 49 6 -0.00 0.01 0.00 -0.05 -0.03 -0.00 -0.00 -0.02 0.01 50 1 0.03 0.04 0.02 -0.08 -0.05 -0.01 0.05 0.02 0.04 51 6 -0.06 -0.05 -0.02 0.01 0.00 0.02 -0.09 -0.07 -0.02 52 1 -0.09 -0.08 -0.03 0.03 0.02 0.03 -0.12 -0.09 -0.04 53 6 -0.06 -0.05 -0.03 -0.00 -0.00 0.02 -0.12 -0.09 -0.04 54 1 -0.08 -0.07 -0.05 0.01 0.01 0.02 -0.18 -0.13 -0.06 55 6 0.02 0.02 -0.02 -0.05 -0.03 -0.00 -0.03 -0.03 0.01 56 6 0.01 0.04 -0.01 -0.13 -0.07 -0.03 -0.01 -0.02 0.01 57 1 0.03 0.06 -0.02 -0.15 -0.08 -0.05 0.00 -0.01 0.02 58 1 -0.02 0.05 -0.01 -0.12 -0.08 -0.09 -0.01 -0.02 0.03 59 1 0.01 0.01 -0.01 -0.16 -0.08 0.01 0.00 -0.02 -0.00 60 6 0.07 -0.01 -0.02 -0.02 -0.04 0.09 0.02 -0.06 -0.01 61 1 0.11 0.02 -0.02 -0.03 -0.04 0.07 0.06 -0.03 0.01 62 1 0.08 -0.05 -0.03 -0.06 -0.08 0.15 0.03 -0.10 -0.02 63 1 0.08 -0.03 -0.03 0.05 -0.01 0.12 0.01 -0.07 -0.01 64 6 0.01 0.07 -0.00 0.00 0.03 -0.07 -0.04 0.02 0.03 65 1 0.05 0.10 0.00 -0.02 0.01 -0.07 -0.02 0.02 0.06 66 1 0.01 0.05 -0.01 0.06 0.08 -0.04 -0.06 0.04 0.03 67 1 -0.03 0.09 0.01 -0.01 0.03 -0.15 -0.07 0.03 0.01 68 6 -0.01 0.00 0.00 -0.02 -0.01 0.02 -0.00 -0.01 -0.00 69 6 -0.02 0.00 0.09 -0.02 -0.01 -0.04 -0.01 -0.02 -0.00 70 1 -0.03 0.01 0.14 -0.01 -0.01 -0.06 -0.01 -0.01 -0.02 71 6 -0.02 0.00 0.14 -0.02 -0.01 -0.08 -0.01 -0.02 0.01 72 1 -0.03 0.00 0.22 -0.01 -0.01 -0.14 -0.01 -0.02 0.02 73 6 -0.01 -0.00 0.08 -0.02 -0.00 -0.06 -0.00 -0.02 0.03 74 1 -0.02 -0.01 0.11 -0.02 -0.00 -0.09 -0.00 -0.02 0.05 75 6 -0.01 -0.01 -0.04 -0.03 -0.00 0.02 0.00 -0.02 0.02 76 1 0.00 -0.01 -0.09 -0.04 -0.00 0.04 0.01 -0.02 0.03 77 6 -0.01 -0.00 -0.07 -0.03 -0.01 0.05 0.00 -0.01 0.00 78 1 -0.00 -0.00 -0.15 -0.04 -0.01 0.10 0.00 -0.01 -0.00 13 14 15 A A A Frequencies -- 95.2178 101.4626 102.4558 Red. masses -- 3.3709 3.7361 5.2890 Frc consts -- 0.0180 0.0227 0.0327 IR Inten -- 0.1362 1.0106 1.6477 Atom AN X Y Z X Y Z X Y Z 1 28 0.01 0.01 -0.00 0.00 -0.01 0.01 0.01 -0.04 -0.02 2 16 0.04 -0.00 -0.02 0.02 0.00 0.01 0.08 0.01 -0.01 3 16 0.03 -0.05 -0.05 0.02 -0.04 0.01 0.09 -0.06 -0.00 4 16 -0.02 -0.02 -0.06 0.01 -0.02 0.00 0.04 -0.04 -0.01 5 16 0.00 0.04 -0.01 0.03 0.01 0.01 0.11 0.04 0.02 6 7 -0.01 0.01 0.01 -0.00 0.01 -0.01 -0.02 -0.05 -0.03 7 7 -0.02 0.02 0.01 0.07 -0.04 -0.01 -0.02 -0.04 -0.01 8 7 -0.00 0.00 0.01 -0.02 0.01 -0.00 -0.03 -0.00 -0.04 9 7 0.01 -0.01 0.02 0.04 -0.09 0.05 -0.05 -0.01 -0.03 10 7 -0.01 0.01 0.01 -0.05 0.03 0.00 -0.01 0.01 0.01 11 7 0.01 0.02 0.03 -0.03 0.05 0.01 0.10 0.08 0.06 12 5 -0.01 0.00 0.01 -0.04 0.03 -0.01 -0.03 -0.02 -0.02 13 6 -0.01 0.01 0.01 0.01 -0.01 0.01 -0.00 -0.07 -0.03 14 6 -0.02 0.02 0.02 0.05 -0.02 -0.04 -0.05 0.00 -0.00 15 1 -0.02 0.03 0.02 0.05 -0.02 -0.06 -0.07 0.03 0.00 16 6 -0.03 0.03 0.02 0.09 -0.06 -0.04 -0.05 0.01 0.00 17 1 -0.04 0.03 0.02 0.13 -0.09 -0.06 -0.06 0.04 0.02 18 6 -0.00 -0.00 -0.00 0.03 0.00 0.02 -0.03 -0.03 0.01 19 6 -0.04 0.03 0.01 0.07 -0.03 0.01 -0.01 -0.06 0.01 20 1 -0.03 0.03 0.00 0.06 -0.03 0.01 -0.01 -0.05 0.02 21 1 -0.04 0.05 0.04 0.07 -0.05 -0.02 -0.00 -0.07 -0.01 22 1 -0.06 0.05 -0.02 0.09 -0.04 0.03 0.00 -0.08 0.03 23 6 0.04 -0.04 0.04 -0.01 0.09 -0.05 -0.06 -0.01 -0.02 24 1 0.04 -0.05 0.02 -0.04 0.12 -0.01 -0.04 -0.01 -0.01 25 1 0.06 -0.07 0.04 -0.03 0.12 -0.06 -0.08 0.02 -0.03 26 1 0.04 -0.01 0.08 0.01 0.07 -0.12 -0.07 -0.04 -0.05 27 6 0.02 -0.02 -0.08 -0.02 0.02 0.14 -0.03 -0.01 0.06 28 1 0.04 -0.03 -0.08 -0.06 0.05 0.16 -0.03 0.00 0.08 29 1 -0.02 0.00 -0.13 0.03 -0.05 0.20 -0.01 -0.03 0.08 30 1 0.07 -0.05 -0.10 -0.07 0.06 0.16 -0.05 0.03 0.05 31 6 0.00 -0.01 0.01 -0.01 -0.03 0.00 -0.02 -0.02 -0.02 32 6 -0.00 -0.00 0.01 0.02 -0.05 0.05 -0.06 0.01 -0.07 33 1 -0.01 0.00 0.00 0.02 -0.04 0.05 -0.06 0.02 -0.08 34 6 0.00 -0.01 0.02 0.07 -0.11 0.08 -0.07 0.02 -0.06 35 1 0.01 -0.01 0.02 0.11 -0.15 0.12 -0.09 0.03 -0.07 36 6 -0.01 -0.00 0.01 0.01 -0.01 -0.05 -0.07 -0.01 0.01 37 6 -0.01 0.00 0.01 -0.06 0.02 -0.12 -0.04 0.03 0.04 38 1 -0.01 0.01 0.01 -0.09 0.06 -0.17 -0.05 0.01 0.08 39 1 -0.01 -0.01 0.01 -0.14 -0.01 -0.09 -0.03 0.06 0.04 40 1 0.00 0.01 0.02 -0.02 0.05 -0.14 -0.05 0.03 0.02 41 6 -0.00 0.02 0.02 0.13 0.09 -0.07 -0.10 -0.04 0.02 42 1 -0.01 0.03 0.01 0.07 0.18 -0.14 -0.12 -0.05 0.07 43 1 0.01 0.02 0.03 0.23 0.14 -0.07 -0.09 -0.04 0.00 44 1 -0.00 0.02 0.02 0.18 0.03 -0.02 -0.12 -0.07 -0.01 45 6 -0.02 -0.01 -0.00 -0.09 -0.06 -0.06 -0.08 -0.01 0.04 46 1 -0.03 0.01 -0.02 -0.13 0.02 -0.18 -0.08 -0.01 0.05 47 1 -0.02 -0.00 -0.00 -0.02 -0.07 0.01 -0.07 -0.03 0.04 48 1 -0.03 -0.03 -0.01 -0.20 -0.16 -0.04 -0.08 -0.00 0.04 49 6 0.03 0.02 0.03 -0.05 0.03 0.00 -0.01 0.01 0.01 50 1 0.07 0.05 0.05 -0.07 0.02 -0.01 -0.09 -0.04 -0.02 51 6 -0.05 -0.01 -0.00 -0.02 0.05 0.01 0.10 0.08 0.06 52 1 -0.09 -0.03 -0.02 -0.02 0.06 0.02 0.13 0.10 0.07 53 6 -0.04 -0.01 0.01 -0.01 0.06 0.02 0.17 0.12 0.08 54 1 -0.08 -0.03 0.00 0.01 0.07 0.03 0.26 0.18 0.12 55 6 0.01 0.02 0.04 -0.03 0.06 0.00 0.01 0.04 0.01 56 6 0.18 0.11 0.10 -0.03 0.08 0.01 -0.01 0.04 0.00 57 1 0.22 0.13 0.13 -0.02 0.09 -0.00 -0.03 0.03 -0.02 58 1 0.18 0.11 0.22 -0.05 0.08 0.01 0.01 0.03 0.00 59 1 0.25 0.14 0.00 -0.03 0.07 0.01 -0.02 0.07 0.02 60 6 -0.06 0.06 -0.15 -0.02 0.06 -0.01 -0.10 0.10 -0.00 61 1 -0.06 0.05 -0.12 -0.02 0.06 -0.01 -0.19 0.05 -0.05 62 1 0.02 0.16 -0.26 -0.02 0.06 -0.01 -0.12 0.20 0.04 63 1 -0.21 0.00 -0.20 -0.03 0.06 -0.01 -0.08 0.10 0.00 64 6 -0.08 -0.10 0.16 -0.03 0.06 0.00 0.04 -0.09 -0.04 65 1 -0.07 -0.11 0.18 -0.02 0.08 -0.01 -0.03 -0.13 -0.08 66 1 -0.19 -0.16 0.11 -0.02 0.04 -0.00 0.06 -0.10 -0.04 67 1 -0.03 -0.13 0.27 -0.04 0.07 0.02 0.12 -0.12 -0.03 68 6 -0.01 -0.01 0.01 -0.04 0.01 -0.02 -0.04 0.01 -0.02 69 6 -0.01 -0.02 -0.04 -0.07 -0.01 -0.05 -0.02 0.03 0.08 70 1 -0.02 -0.01 -0.06 -0.09 -0.00 -0.07 -0.01 0.03 0.15 71 6 -0.01 -0.03 -0.06 -0.07 -0.05 -0.04 -0.02 0.06 0.12 72 1 -0.02 -0.03 -0.10 -0.09 -0.07 -0.06 -0.01 0.08 0.21 73 6 -0.01 -0.03 -0.02 -0.04 -0.06 0.00 -0.04 0.07 0.02 74 1 -0.00 -0.04 -0.03 -0.03 -0.09 0.01 -0.05 0.09 0.04 75 6 0.00 -0.02 0.04 -0.01 -0.04 0.04 -0.06 0.05 -0.10 76 1 0.01 -0.02 0.07 0.02 -0.05 0.07 -0.08 0.05 -0.17 77 6 -0.00 -0.01 0.05 -0.01 -0.00 0.02 -0.06 0.02 -0.11 78 1 0.00 -0.00 0.08 0.01 0.01 0.04 -0.06 0.01 -0.18 16 17 18 A A A Frequencies -- 111.1396 127.6486 139.1729 Red. masses -- 6.7961 6.8962 5.4236 Frc consts -- 0.0495 0.0662 0.0619 IR Inten -- 1.8616 7.3952 2.5749 Atom AN X Y Z X Y Z X Y Z 1 28 0.04 0.03 -0.05 0.03 -0.03 -0.03 0.02 -0.05 0.07 2 16 0.10 0.20 0.02 -0.04 -0.17 -0.09 0.10 -0.01 0.09 3 16 0.10 -0.01 -0.00 -0.02 -0.07 0.05 0.09 0.01 0.01 4 16 -0.02 -0.12 0.07 0.18 0.00 -0.02 0.00 -0.06 0.05 5 16 0.11 -0.03 0.00 0.02 -0.15 -0.03 -0.03 -0.07 0.06 6 7 -0.03 -0.04 -0.03 0.02 0.00 -0.01 0.02 0.07 0.00 7 7 -0.05 -0.04 -0.02 -0.03 0.01 -0.03 -0.00 0.07 -0.00 8 7 0.02 0.04 -0.05 0.05 0.04 -0.01 -0.03 -0.02 0.02 9 7 0.04 -0.01 -0.01 0.01 0.03 0.03 -0.01 -0.06 0.05 10 7 -0.05 0.01 0.01 0.01 0.04 0.03 0.01 0.03 -0.06 11 7 -0.09 -0.01 -0.03 -0.09 -0.02 -0.00 -0.00 0.02 -0.04 12 5 -0.03 0.01 -0.01 0.04 0.04 0.01 0.00 0.03 -0.03 13 6 -0.01 -0.07 -0.04 0.02 0.00 -0.04 0.02 0.08 0.01 14 6 -0.07 0.00 0.00 -0.02 0.01 0.02 0.03 0.03 0.01 15 1 -0.09 0.03 0.02 -0.02 0.02 0.05 0.04 0.01 0.01 16 6 -0.08 0.01 0.00 -0.05 0.02 0.00 0.01 0.03 0.00 17 1 -0.11 0.04 0.02 -0.08 0.02 0.01 0.01 0.02 0.00 18 6 -0.04 -0.03 0.01 -0.06 0.03 -0.04 -0.08 0.08 -0.09 19 6 -0.07 -0.05 0.05 -0.08 0.03 -0.02 -0.09 0.17 -0.15 20 1 -0.11 0.00 0.10 -0.08 0.04 -0.00 -0.08 0.13 -0.21 21 1 -0.04 -0.04 0.00 -0.09 0.03 -0.02 -0.10 0.18 -0.10 22 1 -0.08 -0.13 0.08 -0.10 0.01 -0.02 -0.08 0.24 -0.17 23 6 -0.02 -0.01 0.02 -0.03 0.04 -0.02 -0.07 0.06 -0.07 24 1 0.01 -0.01 0.05 -0.05 0.05 -0.03 -0.18 0.06 -0.17 25 1 -0.01 0.01 -0.01 -0.00 0.00 -0.02 -0.04 -0.09 0.01 26 1 -0.04 -0.03 0.03 -0.01 0.07 0.00 0.02 0.17 -0.02 27 6 -0.04 -0.02 0.01 -0.08 -0.01 -0.06 -0.15 -0.01 -0.15 28 1 -0.04 -0.02 0.03 -0.11 0.02 -0.03 -0.21 0.04 -0.12 29 1 -0.06 -0.04 -0.00 -0.12 -0.05 -0.08 -0.23 -0.07 -0.19 30 1 -0.02 -0.01 -0.01 -0.03 -0.02 -0.08 -0.07 -0.06 -0.18 31 6 0.03 0.03 -0.05 0.04 0.06 -0.00 0.00 -0.07 0.07 32 6 0.03 0.01 -0.03 0.04 -0.01 -0.00 -0.07 0.05 -0.03 33 1 0.03 0.01 -0.04 0.05 -0.04 -0.02 -0.10 0.11 -0.07 34 6 0.05 -0.02 -0.01 0.02 -0.02 0.02 -0.05 0.03 -0.01 35 1 0.06 -0.05 0.01 0.00 -0.04 0.04 -0.07 0.05 -0.03 36 6 0.03 -0.01 0.06 -0.06 0.09 0.07 0.01 -0.05 0.00 37 6 0.10 0.03 0.13 -0.06 0.15 0.09 -0.03 -0.09 -0.04 38 1 0.05 0.05 0.19 -0.01 0.08 0.16 -0.05 -0.04 -0.12 39 1 0.16 0.03 0.11 -0.05 0.25 0.11 -0.07 -0.18 -0.04 40 1 0.13 0.05 0.16 -0.12 0.11 0.01 0.01 -0.07 0.01 41 6 -0.06 -0.02 0.09 -0.06 0.10 0.07 0.03 -0.01 0.00 42 1 -0.06 -0.03 0.14 -0.14 0.16 0.12 0.03 0.01 -0.03 43 1 -0.07 -0.03 0.12 0.03 0.14 0.06 0.05 -0.00 0.02 44 1 -0.10 -0.01 0.05 -0.08 0.00 0.05 0.04 -0.00 0.01 45 6 0.02 -0.01 0.04 -0.15 0.05 0.10 0.01 -0.05 -0.03 46 1 -0.00 -0.02 0.13 -0.19 0.10 0.05 0.02 -0.04 -0.11 47 1 -0.05 -0.03 -0.02 -0.10 0.00 0.15 0.05 -0.01 0.00 48 1 0.10 0.02 0.01 -0.23 0.01 0.13 -0.03 -0.10 -0.03 49 6 -0.04 0.03 0.01 -0.06 -0.00 0.01 0.01 0.02 -0.06 50 1 0.00 0.06 0.03 -0.09 -0.02 -0.01 0.01 0.01 -0.06 51 6 -0.11 -0.04 -0.02 0.03 0.06 0.04 -0.00 0.03 -0.06 52 1 -0.14 -0.07 -0.03 0.08 0.10 0.06 -0.00 0.04 -0.06 53 6 -0.14 -0.06 -0.05 -0.04 0.02 0.02 -0.01 0.03 -0.05 54 1 -0.18 -0.10 -0.08 -0.04 0.02 0.02 -0.02 0.03 -0.04 55 6 -0.03 0.04 -0.03 -0.05 0.03 -0.00 0.00 0.00 -0.01 56 6 -0.08 0.05 -0.04 -0.04 0.07 0.01 0.02 -0.05 -0.01 57 1 -0.07 0.07 -0.06 -0.02 0.09 -0.00 0.02 -0.06 0.02 58 1 -0.12 0.06 -0.07 -0.06 0.08 0.04 0.03 -0.05 -0.04 59 1 -0.10 0.01 -0.01 -0.03 0.07 -0.00 0.03 -0.06 -0.02 60 6 0.08 -0.02 0.00 0.02 -0.01 -0.03 0.00 0.01 0.03 61 1 0.15 0.03 0.01 0.08 0.02 0.02 0.01 -0.01 0.07 62 1 0.07 -0.11 0.00 0.05 -0.07 -0.08 0.01 -0.02 0.02 63 1 0.11 -0.03 0.01 -0.03 -0.01 -0.04 -0.01 0.04 0.04 64 6 -0.02 0.15 -0.03 -0.06 0.09 0.01 -0.01 0.03 0.01 65 1 0.05 0.22 -0.04 0.01 0.17 -0.01 -0.00 0.02 0.04 66 1 -0.00 0.11 -0.04 -0.05 0.03 -0.00 -0.03 0.05 0.02 67 1 -0.12 0.19 -0.01 -0.15 0.13 0.06 -0.01 0.03 0.00 68 6 -0.03 0.01 0.02 0.05 0.04 0.02 0.00 0.02 -0.06 69 6 -0.06 -0.02 -0.04 0.03 0.02 0.01 -0.01 0.01 -0.04 70 1 -0.08 -0.01 -0.07 0.01 0.03 0.00 -0.02 0.01 -0.06 71 6 -0.05 -0.05 -0.07 0.03 -0.01 -0.01 -0.01 0.00 0.01 72 1 -0.07 -0.07 -0.12 0.02 -0.02 -0.03 -0.02 -0.00 0.04 73 6 -0.03 -0.06 -0.02 0.06 -0.02 -0.01 -0.00 -0.00 0.04 74 1 -0.03 -0.08 -0.04 0.06 -0.04 -0.03 -0.00 -0.01 0.09 75 6 -0.01 -0.04 0.04 0.08 -0.00 0.01 0.01 0.00 -0.00 76 1 0.02 -0.05 0.08 0.10 -0.01 0.02 0.02 0.00 0.01 77 6 -0.01 -0.00 0.06 0.07 0.03 0.03 0.01 0.01 -0.05 78 1 -0.00 0.01 0.09 0.09 0.04 0.04 0.02 0.02 -0.07 19 20 21 A A A Frequencies -- 150.3131 157.3621 175.8175 Red. masses -- 2.9836 3.9294 5.0382 Frc consts -- 0.0397 0.0573 0.0918 IR Inten -- 1.1250 0.5612 1.5631 Atom AN X Y Z X Y Z X Y Z 1 28 -0.01 -0.01 0.01 0.01 0.02 -0.00 0.03 0.13 0.00 2 16 0.01 0.02 0.01 -0.00 0.03 0.01 0.02 0.02 -0.06 3 16 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.04 -0.06 0.03 4 16 -0.03 0.00 0.00 -0.03 -0.01 0.01 0.11 -0.02 -0.00 5 16 0.01 0.04 0.01 -0.01 -0.00 -0.01 -0.00 -0.10 0.00 6 7 -0.03 0.03 0.01 0.09 -0.08 -0.02 -0.00 0.04 0.05 7 7 0.02 -0.03 -0.01 -0.03 0.09 0.04 -0.00 0.04 0.04 8 7 0.01 -0.02 0.02 -0.02 -0.00 -0.04 0.01 -0.07 0.04 9 7 0.00 0.01 -0.00 -0.02 -0.03 -0.02 -0.06 0.06 -0.05 10 7 0.00 -0.00 -0.05 -0.01 -0.03 0.11 -0.07 -0.05 -0.03 11 7 -0.09 -0.07 -0.08 -0.08 -0.06 0.08 0.02 0.01 -0.00 12 5 -0.01 0.01 0.00 0.02 -0.04 -0.01 -0.04 -0.02 0.02 13 6 -0.01 -0.01 0.01 0.03 0.01 0.00 -0.02 0.08 0.06 14 6 -0.02 0.02 0.01 0.08 -0.07 -0.02 0.06 -0.04 0.01 15 1 -0.04 0.04 0.01 0.12 -0.12 -0.05 0.09 -0.08 -0.01 16 6 0.01 -0.02 -0.01 0.00 0.04 0.03 0.05 -0.04 0.01 17 1 0.03 -0.04 -0.02 -0.03 0.07 0.05 0.08 -0.08 -0.01 18 6 0.01 -0.02 0.00 -0.00 0.05 0.01 -0.00 0.03 0.02 19 6 0.00 -0.03 0.01 0.02 0.07 -0.03 0.01 0.06 -0.02 20 1 -0.01 -0.01 0.03 0.05 0.03 -0.07 0.01 0.04 -0.05 21 1 0.01 -0.02 0.01 0.00 0.06 -0.01 0.02 0.06 -0.02 22 1 -0.00 -0.05 0.02 0.05 0.13 -0.04 0.03 0.09 -0.01 23 6 0.01 0.01 -0.01 -0.03 -0.04 0.03 -0.00 -0.01 0.04 24 1 -0.00 0.02 0.01 0.02 -0.08 0.00 0.01 -0.03 0.02 25 1 0.02 0.01 -0.01 -0.05 -0.03 0.05 0.01 -0.02 0.05 26 1 0.02 0.01 -0.02 -0.07 -0.06 0.06 -0.01 0.00 0.07 27 6 -0.00 -0.02 0.03 0.04 0.06 -0.05 -0.01 0.02 -0.01 28 1 -0.02 -0.01 0.05 0.08 0.01 -0.12 -0.01 -0.01 -0.08 29 1 -0.01 -0.05 0.04 0.07 0.16 -0.06 0.03 0.07 -0.00 30 1 -0.00 -0.01 0.02 0.00 0.03 -0.01 -0.04 -0.03 0.03 31 6 0.01 -0.01 0.01 -0.02 -0.01 -0.02 -0.03 0.03 -0.01 32 6 0.01 0.00 0.02 -0.02 -0.02 -0.04 0.04 -0.10 0.07 33 1 0.01 0.00 0.02 -0.02 -0.02 -0.05 0.07 -0.18 0.12 34 6 -0.00 0.02 -0.00 -0.02 -0.03 -0.02 -0.01 -0.02 0.02 35 1 -0.00 0.03 -0.01 -0.02 -0.05 -0.01 -0.01 -0.03 0.02 36 6 0.01 0.01 0.00 -0.01 -0.04 -0.03 -0.02 0.01 -0.04 37 6 0.01 0.01 0.01 -0.02 -0.05 -0.04 -0.02 -0.02 -0.05 38 1 0.01 0.00 0.02 -0.04 -0.01 -0.08 -0.08 0.05 -0.12 39 1 0.02 0.02 0.01 -0.03 -0.11 -0.04 -0.03 -0.15 -0.07 40 1 0.01 0.01 0.01 0.02 -0.03 -0.00 0.04 0.01 0.05 41 6 -0.00 0.00 0.00 -0.00 -0.05 -0.03 -0.05 -0.07 -0.06 42 1 0.00 -0.01 0.01 0.02 -0.07 -0.04 0.14 -0.24 -0.12 43 1 -0.01 -0.00 0.00 -0.03 -0.06 -0.03 -0.28 -0.18 -0.06 44 1 -0.00 0.01 0.00 0.00 -0.02 -0.02 -0.01 0.12 -0.02 45 6 0.02 0.01 0.01 -0.00 -0.04 -0.04 0.07 0.05 -0.01 46 1 0.02 0.00 0.02 -0.00 -0.04 -0.02 0.08 -0.05 0.26 47 1 0.01 0.02 0.00 -0.02 -0.04 -0.06 -0.10 0.02 -0.18 48 1 0.03 0.03 0.01 0.02 -0.04 -0.05 0.31 0.23 -0.08 49 6 -0.14 -0.10 -0.11 -0.10 -0.07 0.08 -0.06 -0.04 -0.03 50 1 -0.27 -0.19 -0.18 -0.17 -0.10 0.06 -0.10 -0.06 -0.05 51 6 0.15 0.09 0.01 0.05 0.01 0.14 -0.00 -0.02 -0.01 52 1 0.29 0.19 0.06 0.12 0.05 0.18 0.01 -0.01 -0.00 53 6 0.08 0.06 -0.01 0.01 -0.02 0.12 0.06 0.03 0.01 54 1 0.16 0.11 0.02 0.05 -0.00 0.13 0.12 0.06 0.03 55 6 -0.02 -0.05 -0.02 -0.04 0.02 0.00 0.01 -0.01 0.00 56 6 0.08 -0.06 0.01 -0.09 0.16 0.02 0.02 -0.02 0.00 57 1 0.15 -0.03 0.08 -0.05 0.23 -0.06 0.03 -0.02 0.02 58 1 0.04 -0.03 0.04 -0.14 0.19 0.09 0.01 -0.02 -0.00 59 1 0.14 -0.11 -0.07 -0.10 0.15 0.04 0.02 -0.04 -0.01 60 6 0.06 -0.09 -0.04 0.06 -0.04 -0.10 -0.02 0.01 0.02 61 1 0.20 -0.09 0.17 0.15 0.03 -0.08 -0.05 -0.01 0.01 62 1 0.18 -0.22 -0.24 0.10 -0.09 -0.16 -0.03 0.03 0.04 63 1 -0.13 -0.01 -0.07 0.01 -0.09 -0.12 -0.01 0.02 0.03 64 6 -0.09 0.04 0.09 -0.02 0.05 -0.02 0.02 -0.03 -0.01 65 1 0.05 0.18 0.07 0.07 0.20 -0.14 -0.01 -0.05 -0.01 66 1 -0.12 -0.10 0.03 0.02 -0.14 -0.07 0.02 -0.01 0.00 67 1 -0.23 0.11 0.22 -0.15 0.11 0.12 0.04 -0.04 -0.02 68 6 -0.01 0.01 0.03 0.03 -0.02 -0.07 -0.07 0.00 0.02 69 6 -0.01 0.01 0.03 0.05 -0.01 -0.04 -0.10 -0.01 0.01 70 1 -0.02 0.02 0.05 0.06 -0.01 -0.04 -0.11 -0.00 0.03 71 6 -0.01 0.01 0.01 0.04 0.01 0.03 -0.10 -0.03 -0.01 72 1 -0.01 0.01 0.01 0.05 0.02 0.08 -0.10 -0.03 -0.02 73 6 -0.01 0.01 -0.03 0.03 0.02 0.05 -0.09 -0.03 -0.03 74 1 -0.01 0.00 -0.06 0.03 0.04 0.12 -0.09 -0.04 -0.05 75 6 -0.00 0.01 -0.02 0.02 0.01 -0.02 -0.08 -0.02 0.00 76 1 -0.00 0.01 -0.04 0.00 0.01 -0.02 -0.06 -0.02 0.01 77 6 -0.01 0.01 0.01 0.02 -0.01 -0.07 -0.08 -0.00 0.02 78 1 -0.00 0.02 0.02 0.02 -0.02 -0.09 -0.08 0.00 0.04 22 23 24 A A A Frequencies -- 188.2844 194.2281 204.8452 Red. masses -- 2.3526 3.7537 9.1148 Frc consts -- 0.0491 0.0834 0.2253 IR Inten -- 0.7470 1.1471 2.3908 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.03 -0.00 -0.04 0.02 0.02 -0.01 -0.02 -0.03 2 16 0.00 -0.01 0.03 0.05 0.01 0.00 -0.03 -0.10 -0.13 3 16 -0.00 0.01 -0.01 0.06 -0.05 0.02 -0.04 0.20 -0.12 4 16 -0.03 0.00 -0.00 0.04 0.02 -0.02 -0.06 -0.20 0.09 5 16 -0.00 0.02 -0.00 -0.04 -0.01 0.06 0.23 0.01 -0.06 6 7 -0.00 0.03 0.01 -0.03 -0.02 -0.03 -0.01 0.09 0.07 7 7 0.07 -0.05 -0.03 -0.05 -0.02 -0.02 -0.01 0.03 0.02 8 7 0.01 -0.03 0.02 -0.05 0.04 -0.02 -0.00 -0.07 0.10 9 7 -0.04 0.04 -0.04 -0.06 0.01 0.01 -0.07 0.00 0.02 10 7 -0.01 -0.00 0.02 0.09 0.08 -0.00 0.02 0.04 -0.00 11 7 -0.01 -0.00 0.03 -0.03 0.02 -0.04 -0.01 0.05 -0.02 12 5 0.01 -0.00 0.01 0.03 0.01 -0.02 0.01 0.02 0.05 13 6 0.05 -0.05 -0.03 -0.04 -0.02 -0.02 -0.03 0.10 0.05 14 6 -0.05 0.11 0.04 -0.04 -0.02 -0.02 0.05 -0.05 0.03 15 1 -0.10 0.19 0.06 -0.04 -0.03 -0.01 0.09 -0.11 0.03 16 6 -0.00 0.05 0.02 -0.05 -0.02 -0.02 0.05 -0.08 -0.00 17 1 -0.02 0.08 0.03 -0.05 -0.02 -0.02 0.08 -0.17 -0.04 18 6 0.03 -0.01 -0.03 -0.02 -0.03 0.02 -0.01 0.02 0.02 19 6 0.03 0.01 -0.05 -0.05 -0.09 0.07 -0.01 0.02 0.02 20 1 0.05 -0.01 -0.07 -0.06 -0.04 0.14 -0.02 0.03 0.03 21 1 0.02 0.02 -0.02 -0.03 -0.10 0.03 0.00 0.02 0.01 22 1 0.03 0.06 -0.07 -0.07 -0.16 0.09 -0.01 0.00 0.03 23 6 0.05 0.08 -0.07 -0.01 -0.04 0.03 0.01 -0.00 0.05 24 1 -0.17 0.16 -0.15 0.15 -0.07 0.14 0.15 -0.03 0.13 25 1 0.09 -0.09 0.01 -0.03 0.12 -0.06 0.01 0.12 -0.03 26 1 0.22 0.26 -0.09 -0.14 -0.18 0.03 -0.10 -0.11 0.06 27 6 -0.03 -0.05 0.01 0.02 0.01 0.03 0.01 0.03 0.01 28 1 -0.11 0.07 0.20 0.06 -0.04 -0.02 0.04 -0.05 -0.17 29 1 -0.17 -0.26 -0.03 0.08 0.08 0.06 0.13 0.18 0.05 30 1 0.12 0.00 -0.12 -0.05 0.02 0.08 -0.12 -0.04 0.12 31 6 -0.02 0.02 -0.03 -0.06 0.05 -0.01 -0.01 -0.06 0.07 32 6 0.03 -0.09 0.05 -0.03 -0.04 0.02 -0.04 -0.02 0.06 33 1 0.07 -0.15 0.08 -0.02 -0.07 0.03 -0.04 -0.03 0.05 34 6 0.00 -0.04 0.02 -0.03 -0.05 0.05 -0.07 0.03 0.02 35 1 0.01 -0.05 0.02 -0.01 -0.09 0.08 -0.09 0.07 -0.01 36 6 -0.03 0.01 -0.02 -0.03 -0.02 -0.03 -0.06 -0.02 -0.00 37 6 -0.03 -0.01 -0.02 -0.06 -0.07 -0.07 -0.11 -0.09 -0.06 38 1 -0.06 0.04 -0.07 -0.11 0.01 -0.19 -0.10 -0.06 -0.17 39 1 -0.04 -0.08 -0.04 -0.11 -0.22 -0.08 -0.17 -0.19 -0.05 40 1 0.00 0.01 0.03 0.00 -0.04 0.02 -0.11 -0.09 0.00 41 6 -0.06 -0.06 -0.03 0.00 -0.04 -0.05 -0.05 -0.04 -0.02 42 1 0.08 -0.19 -0.07 0.16 -0.16 -0.15 0.07 -0.14 -0.07 43 1 -0.25 -0.15 -0.02 -0.18 -0.13 -0.03 -0.20 -0.11 -0.01 44 1 -0.05 0.10 -0.01 0.05 0.14 0.02 -0.03 0.09 0.02 45 6 0.02 0.04 0.01 0.03 0.00 -0.03 -0.02 0.00 -0.01 46 1 0.02 -0.04 0.24 0.03 -0.05 0.15 0.01 -0.03 0.01 47 1 -0.12 -0.01 -0.14 -0.10 -0.02 -0.15 -0.02 0.03 -0.01 48 1 0.22 0.18 -0.05 0.20 0.10 -0.09 0.01 0.02 -0.01 49 6 -0.00 -0.01 0.03 0.06 0.07 -0.01 0.03 0.07 -0.01 50 1 0.00 -0.00 0.03 0.10 0.09 0.00 0.06 0.09 0.01 51 6 -0.02 -0.00 0.02 0.02 0.06 -0.03 -0.01 0.02 -0.02 52 1 -0.02 0.00 0.02 0.02 0.07 -0.03 -0.04 0.01 -0.03 53 6 -0.02 -0.00 0.03 -0.06 0.01 -0.05 -0.03 0.02 -0.03 54 1 -0.02 -0.00 0.03 -0.12 -0.03 -0.07 -0.06 -0.00 -0.05 55 6 -0.01 0.01 0.01 -0.03 0.02 -0.01 -0.01 0.05 0.00 56 6 -0.04 0.05 0.01 -0.00 -0.01 -0.01 -0.02 0.01 -0.01 57 1 -0.03 0.07 -0.02 -0.03 -0.04 0.01 -0.03 -0.01 0.00 58 1 -0.05 0.06 0.03 0.04 -0.03 -0.01 -0.01 0.00 -0.04 59 1 -0.05 0.06 0.03 0.00 0.02 -0.02 -0.03 0.01 0.01 60 6 0.00 0.01 -0.01 -0.03 0.02 0.01 -0.02 0.06 0.03 61 1 -0.00 0.02 -0.04 -0.01 0.01 0.07 -0.03 0.04 0.06 62 1 -0.01 0.02 0.01 0.00 -0.00 -0.04 -0.02 0.05 0.02 63 1 0.02 -0.02 -0.01 -0.08 0.06 0.00 -0.04 0.09 0.03 64 6 0.00 0.01 -0.01 -0.06 0.07 0.03 -0.03 0.07 0.03 65 1 0.00 0.02 -0.03 -0.01 0.09 0.06 0.02 0.11 0.03 66 1 0.01 -0.01 -0.01 -0.08 0.07 0.02 -0.05 0.02 0.01 67 1 -0.01 0.01 0.01 -0.10 0.09 0.03 -0.08 0.09 0.08 68 6 0.02 -0.00 0.02 0.07 -0.03 -0.01 0.03 0.01 0.07 69 6 0.02 -0.00 0.02 0.11 -0.01 -0.02 0.05 0.01 0.07 70 1 0.03 -0.00 0.02 0.15 -0.02 -0.03 0.05 0.01 0.09 71 6 0.02 -0.00 -0.01 0.11 0.03 0.00 0.05 0.01 0.01 72 1 0.03 -0.00 -0.03 0.13 0.04 0.01 0.05 0.01 -0.01 73 6 0.02 -0.00 -0.02 0.10 0.04 0.02 0.06 0.01 -0.04 74 1 0.02 0.00 -0.05 0.09 0.06 0.04 0.06 0.00 -0.10 75 6 0.02 -0.00 0.01 0.07 0.01 0.00 0.05 0.00 0.01 76 1 0.02 0.00 0.02 0.03 0.03 0.00 0.05 0.01 -0.02 77 6 0.02 -0.00 0.03 0.07 -0.02 -0.02 0.05 0.00 0.06 78 1 0.02 -0.00 0.04 0.06 -0.03 -0.02 0.05 0.01 0.08 25 26 27 A A A Frequencies -- 208.1578 223.4297 227.7083 Red. masses -- 3.2015 3.2190 2.1755 Frc consts -- 0.0817 0.0947 0.0665 IR Inten -- 2.1589 1.1930 1.2519 Atom AN X Y Z X Y Z X Y Z 1 28 0.02 0.09 -0.01 0.06 0.02 0.01 0.01 -0.00 -0.01 2 16 -0.03 0.05 -0.06 -0.03 0.01 0.04 0.01 0.04 0.03 3 16 -0.01 -0.02 0.01 -0.04 -0.00 0.00 0.01 -0.03 0.03 4 16 0.04 -0.01 -0.00 -0.02 0.03 -0.01 0.00 0.03 -0.00 5 16 0.01 -0.04 -0.03 -0.01 0.00 -0.05 -0.03 -0.01 -0.01 6 7 -0.03 0.04 0.03 0.03 -0.04 0.03 -0.02 0.05 0.02 7 7 0.04 -0.05 -0.02 -0.01 0.00 0.08 0.01 -0.00 -0.03 8 7 -0.05 0.02 0.00 0.04 -0.05 -0.01 0.03 -0.07 0.03 9 7 -0.02 -0.06 0.05 0.00 -0.01 -0.05 -0.01 -0.01 -0.04 10 7 0.05 0.02 0.04 -0.03 0.01 -0.05 -0.02 -0.01 -0.01 11 7 -0.00 -0.02 0.01 -0.01 0.06 -0.05 -0.01 0.00 0.01 12 5 -0.00 -0.00 0.02 0.01 -0.02 -0.01 0.01 -0.01 0.02 13 6 0.01 -0.01 0.00 0.02 -0.02 0.05 -0.01 0.03 -0.00 14 6 -0.05 0.08 0.05 0.03 -0.04 0.04 -0.00 0.02 0.01 15 1 -0.09 0.14 0.07 0.04 -0.05 0.04 -0.01 0.02 0.02 16 6 -0.02 0.02 0.02 -0.00 0.00 0.06 0.02 -0.02 -0.02 17 1 -0.02 0.03 0.02 -0.01 0.03 0.08 0.03 -0.06 -0.03 18 6 0.02 -0.03 -0.00 -0.01 -0.03 0.07 0.01 0.02 -0.03 19 6 0.03 -0.03 -0.00 0.01 0.00 0.03 -0.01 0.02 -0.02 20 1 0.05 -0.06 -0.02 0.08 -0.08 -0.04 -0.11 0.10 0.03 21 1 0.00 -0.04 0.02 -0.05 -0.01 0.11 0.07 0.05 -0.09 22 1 0.03 0.01 -0.02 0.02 0.13 -0.03 -0.02 -0.11 0.04 23 6 0.05 0.04 -0.02 -0.06 -0.12 0.08 0.03 0.05 -0.04 24 1 -0.16 0.11 -0.12 -0.25 -0.14 -0.16 0.21 0.05 0.14 25 1 0.10 -0.15 0.07 -0.06 -0.38 0.26 0.01 0.27 -0.18 26 1 0.22 0.22 -0.02 0.10 0.08 0.13 -0.12 -0.12 -0.07 27 6 -0.02 -0.06 0.04 -0.04 -0.06 0.06 0.02 0.02 -0.04 28 1 -0.09 0.06 0.24 -0.09 0.03 0.21 0.05 -0.07 -0.22 29 1 -0.15 -0.26 -0.00 -0.15 -0.20 0.02 0.14 0.18 0.02 30 1 0.12 0.00 -0.09 0.08 -0.02 -0.03 -0.12 -0.04 0.08 31 6 -0.02 -0.03 0.03 0.03 -0.03 -0.02 0.01 -0.05 -0.00 32 6 -0.09 0.09 -0.04 0.03 -0.04 -0.03 0.01 -0.04 0.00 33 1 -0.12 0.14 -0.09 0.03 -0.05 -0.03 0.02 -0.05 0.02 34 6 -0.07 0.04 -0.01 0.00 -0.01 -0.05 -0.01 0.01 -0.04 35 1 -0.07 0.06 -0.03 -0.01 0.01 -0.07 -0.03 0.05 -0.07 36 6 -0.01 -0.06 0.01 -0.01 -0.02 -0.03 -0.01 -0.03 -0.03 37 6 -0.04 -0.10 -0.02 0.02 0.01 -0.00 0.02 -0.02 0.00 38 1 -0.05 -0.07 -0.09 0.04 -0.03 0.07 0.10 -0.13 0.13 39 1 -0.07 -0.17 -0.03 0.05 0.09 0.01 0.07 0.16 0.02 40 1 -0.02 -0.09 0.01 -0.01 -0.00 -0.05 -0.08 -0.07 -0.11 41 6 0.03 -0.01 0.01 -0.04 -0.06 -0.03 -0.06 -0.08 -0.03 42 1 -0.05 0.07 0.02 -0.09 -0.04 0.06 -0.18 -0.01 0.11 43 1 0.14 0.04 0.01 0.01 -0.03 -0.07 0.07 -0.01 -0.09 44 1 0.03 -0.10 0.00 -0.08 -0.15 -0.07 -0.12 -0.26 -0.09 45 6 -0.03 -0.07 -0.04 -0.03 -0.03 -0.04 -0.03 -0.04 -0.05 46 1 -0.02 -0.00 -0.30 -0.04 -0.00 -0.09 -0.01 0.02 -0.27 47 1 0.13 0.00 0.12 -0.00 -0.03 -0.01 0.11 0.02 0.09 48 1 -0.24 -0.23 0.02 -0.07 -0.08 -0.03 -0.21 -0.16 0.01 49 6 0.04 0.01 0.03 -0.03 0.03 -0.06 -0.02 -0.01 -0.00 50 1 0.06 0.03 0.04 -0.04 0.03 -0.07 -0.02 -0.02 -0.01 51 6 0.03 -0.00 0.03 -0.02 0.03 -0.05 -0.02 0.01 -0.00 52 1 0.04 -0.00 0.03 -0.02 0.04 -0.05 -0.02 0.02 -0.01 53 6 -0.01 -0.03 0.01 0.00 0.05 -0.04 -0.01 0.01 0.01 54 1 -0.04 -0.05 -0.01 0.02 0.06 -0.04 -0.01 0.02 0.02 55 6 0.00 -0.02 -0.00 -0.03 0.05 -0.01 -0.01 0.02 0.01 56 6 -0.01 -0.01 -0.00 0.01 -0.01 -0.01 -0.02 0.04 0.01 57 1 -0.03 -0.02 -0.02 0.02 -0.02 0.04 -0.00 0.06 0.00 58 1 0.02 -0.02 0.01 0.01 -0.01 -0.03 -0.04 0.05 0.02 59 1 -0.02 0.02 0.01 0.03 -0.03 -0.03 -0.02 0.03 0.01 60 6 0.03 -0.04 -0.01 -0.09 0.09 0.03 -0.02 0.02 0.00 61 1 0.07 -0.02 0.02 -0.14 0.03 0.06 -0.05 0.02 -0.05 62 1 0.05 -0.07 -0.05 -0.09 0.13 0.04 -0.05 0.05 0.05 63 1 -0.01 -0.03 -0.02 -0.11 0.14 0.04 0.03 -0.00 0.01 64 6 0.00 -0.02 -0.00 -0.05 0.10 0.03 -0.01 0.02 0.00 65 1 0.03 0.03 -0.04 -0.03 0.09 0.10 -0.02 0.00 0.02 66 1 0.01 -0.08 -0.02 -0.08 0.15 0.04 -0.01 0.05 0.01 67 1 -0.03 -0.00 0.04 -0.07 0.11 0.00 0.00 0.02 -0.02 68 6 0.01 -0.04 0.03 0.03 0.00 -0.02 0.02 -0.01 0.08 69 6 0.03 -0.02 0.03 0.04 0.00 -0.02 0.03 -0.00 0.09 70 1 0.05 -0.03 0.04 0.05 0.00 -0.03 0.04 -0.01 0.13 71 6 0.03 0.02 0.02 0.04 0.00 -0.00 0.04 0.00 0.01 72 1 0.05 0.03 0.02 0.04 -0.00 -0.00 0.04 0.00 -0.01 73 6 0.01 0.03 -0.01 0.05 0.00 0.02 0.03 0.00 -0.06 74 1 0.00 0.05 -0.04 0.05 0.00 0.04 0.04 0.00 -0.16 75 6 -0.02 0.01 -0.01 0.04 -0.00 0.00 0.02 -0.00 0.01 76 1 -0.04 0.02 -0.03 0.04 -0.00 0.01 0.01 0.00 -0.01 77 6 -0.01 -0.03 0.02 0.04 -0.00 -0.02 0.02 -0.01 0.09 78 1 -0.03 -0.04 0.02 0.05 0.00 -0.03 0.01 -0.01 0.11 28 29 30 A A A Frequencies -- 234.9670 237.2995 240.5860 Red. masses -- 3.8510 1.6600 1.4517 Frc consts -- 0.1253 0.0551 0.0495 IR Inten -- 2.5921 1.1894 0.5436 Atom AN X Y Z X Y Z X Y Z 1 28 -0.06 -0.10 -0.03 -0.03 0.01 -0.00 0.05 0.00 0.01 2 16 -0.04 0.13 0.01 0.03 -0.04 -0.01 -0.01 -0.01 0.04 3 16 -0.02 -0.06 0.02 0.03 0.01 -0.00 -0.03 -0.00 -0.00 4 16 0.06 0.03 -0.04 -0.01 -0.01 0.01 -0.00 0.02 -0.01 5 16 0.03 -0.02 -0.06 -0.00 0.01 0.04 -0.01 -0.00 -0.04 6 7 -0.02 0.00 0.00 -0.01 -0.00 -0.01 0.02 -0.00 0.01 7 7 -0.00 0.05 0.04 -0.00 0.02 0.01 0.01 -0.02 -0.01 8 7 -0.02 0.01 0.01 -0.02 0.02 -0.02 0.01 -0.01 -0.01 9 7 0.02 -0.02 0.01 -0.00 0.02 -0.03 0.00 -0.01 0.00 10 7 0.03 0.02 0.01 0.03 0.02 0.01 -0.00 -0.00 0.00 11 7 0.00 0.01 -0.01 0.01 0.01 0.00 0.02 0.02 0.00 12 5 -0.01 -0.01 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.00 13 6 -0.04 0.04 0.03 -0.02 0.01 0.01 0.03 -0.02 -0.01 14 6 0.06 -0.07 -0.05 0.01 -0.01 -0.03 -0.01 0.02 0.03 15 1 0.10 -0.12 -0.10 0.02 -0.03 -0.04 -0.02 0.04 0.05 16 6 0.07 -0.03 -0.03 0.02 -0.00 -0.01 -0.02 0.01 0.02 17 1 0.10 -0.06 -0.04 0.03 0.00 -0.02 -0.03 0.01 0.03 18 6 0.01 0.05 0.02 0.00 0.01 0.00 -0.00 -0.01 -0.01 19 6 0.05 0.08 -0.04 0.02 0.02 -0.02 -0.02 -0.00 0.01 20 1 0.17 -0.05 -0.15 0.07 -0.03 -0.05 -0.11 0.07 0.05 21 1 -0.04 0.05 0.07 -0.01 0.00 0.02 0.04 0.03 -0.05 22 1 0.09 0.28 -0.11 0.04 0.09 -0.04 -0.04 -0.11 0.05 23 6 -0.00 0.00 0.03 -0.01 -0.00 0.00 0.01 0.01 -0.01 24 1 -0.16 0.01 -0.12 -0.12 0.00 -0.10 0.16 -0.00 0.12 25 1 0.02 -0.19 0.15 0.00 -0.13 0.08 -0.01 0.18 -0.12 26 1 0.13 0.16 0.07 0.08 0.10 0.02 -0.11 -0.14 -0.04 27 6 0.02 0.04 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.01 28 1 0.03 0.03 -0.02 -0.01 0.04 0.06 0.01 -0.05 -0.10 29 1 0.01 0.07 -0.02 -0.04 -0.04 -0.02 0.06 0.06 0.02 30 1 0.03 0.03 -0.01 0.05 0.03 -0.04 -0.07 -0.04 0.05 31 6 0.00 -0.04 0.02 -0.03 0.04 -0.04 0.02 -0.02 0.01 32 6 -0.02 0.05 -0.01 0.03 -0.03 0.03 -0.00 0.01 -0.02 33 1 -0.04 0.08 -0.01 0.05 -0.06 0.07 -0.01 0.02 -0.04 34 6 0.00 0.03 -0.01 0.03 -0.03 0.02 -0.01 0.00 -0.02 35 1 0.02 0.03 -0.01 0.05 -0.04 0.03 -0.02 0.01 -0.02 36 6 0.01 -0.00 0.02 0.00 0.01 -0.02 -0.00 -0.00 0.00 37 6 -0.00 0.04 0.01 0.04 0.02 0.02 -0.02 0.00 -0.01 38 1 -0.14 0.19 -0.11 0.17 -0.15 0.20 -0.09 0.09 -0.09 39 1 -0.05 -0.17 -0.02 0.11 0.28 0.05 -0.04 -0.12 -0.03 40 1 0.14 0.12 0.13 -0.11 -0.06 -0.14 0.06 0.04 0.07 41 6 0.01 0.01 0.03 -0.03 -0.02 -0.01 0.01 -0.00 -0.00 42 1 0.10 -0.05 -0.05 -0.14 0.04 0.10 0.07 -0.04 -0.05 43 1 -0.10 -0.04 0.07 0.09 0.04 -0.06 -0.06 -0.03 0.01 44 1 0.03 0.15 0.05 -0.07 -0.18 -0.07 0.03 0.07 0.02 45 6 -0.02 -0.01 0.03 0.01 0.01 -0.03 -0.02 -0.01 0.01 46 1 -0.05 -0.04 0.20 0.03 0.03 -0.14 -0.04 -0.02 0.09 47 1 -0.13 -0.07 -0.09 0.08 0.05 0.04 -0.07 -0.04 -0.04 48 1 0.13 0.07 -0.02 -0.08 -0.04 -0.00 0.04 0.02 -0.01 49 6 0.03 0.03 0.01 0.05 0.04 0.02 0.03 0.02 0.01 50 1 0.05 0.04 0.02 0.09 0.06 0.04 0.06 0.04 0.03 51 6 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.01 52 1 0.00 -0.01 -0.00 -0.02 -0.01 -0.01 -0.04 -0.04 -0.02 53 6 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 54 1 -0.02 -0.02 -0.03 -0.02 -0.02 -0.02 0.02 -0.00 -0.00 55 6 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 56 6 -0.00 -0.02 -0.01 -0.02 -0.02 -0.01 -0.02 -0.02 -0.01 57 1 -0.07 -0.08 -0.02 -0.15 -0.10 -0.06 -0.17 -0.13 -0.07 58 1 0.07 -0.06 -0.01 0.10 -0.08 -0.02 0.13 -0.10 -0.02 59 1 -0.01 0.05 0.01 -0.05 0.11 0.04 -0.06 0.13 0.04 60 6 -0.02 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 61 1 0.01 -0.02 0.12 0.08 -0.04 0.24 0.08 -0.05 0.30 62 1 0.04 -0.02 -0.09 0.12 -0.07 -0.19 0.14 -0.08 -0.22 63 1 -0.13 0.07 -0.01 -0.22 0.12 -0.02 -0.27 0.17 -0.02 64 6 -0.01 0.02 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 65 1 0.05 0.10 -0.04 0.12 0.20 -0.13 0.15 0.22 -0.18 66 1 -0.01 -0.08 -0.02 0.02 -0.24 -0.06 0.04 -0.31 -0.08 67 1 -0.09 0.05 0.09 -0.15 0.07 0.21 -0.17 0.07 0.25 68 6 0.00 -0.04 0.07 -0.01 -0.04 0.01 -0.01 0.01 -0.00 69 6 0.02 -0.02 0.09 0.00 -0.03 0.01 -0.02 0.01 -0.00 70 1 0.04 -0.03 0.12 0.02 -0.04 0.02 -0.03 0.01 -0.00 71 6 0.02 0.00 0.02 0.00 -0.00 0.00 -0.02 -0.00 -0.00 72 1 0.04 0.02 0.01 0.02 0.02 0.00 -0.03 -0.01 -0.00 73 6 0.00 0.01 -0.06 -0.03 0.01 -0.01 -0.02 -0.01 0.00 74 1 0.00 0.03 -0.14 -0.03 0.03 -0.02 -0.02 -0.01 0.00 75 6 -0.02 -0.00 -0.00 -0.05 -0.00 -0.00 -0.01 0.00 0.00 76 1 -0.04 0.01 -0.03 -0.07 0.01 -0.00 0.00 -0.00 0.00 77 6 -0.02 -0.03 0.08 -0.04 -0.03 0.01 -0.01 0.01 -0.00 78 1 -0.04 -0.04 0.10 -0.06 -0.05 0.02 -0.01 0.01 -0.00 31 32 33 A A A Frequencies -- 246.6438 255.3072 263.5433 Red. masses -- 4.4860 3.3153 3.9569 Frc consts -- 0.1608 0.1273 0.1619 IR Inten -- 2.9373 1.5772 2.7375 Atom AN X Y Z X Y Z X Y Z 1 28 0.04 0.03 -0.00 -0.03 -0.01 -0.01 -0.01 -0.02 0.01 2 16 0.03 -0.10 0.03 0.01 0.03 -0.05 -0.01 0.05 0.12 3 16 0.02 0.03 0.00 0.03 -0.01 0.02 -0.05 -0.02 -0.03 4 16 -0.05 0.01 0.03 0.00 0.01 0.00 0.06 -0.01 -0.05 5 16 -0.04 0.01 0.02 -0.02 0.01 0.05 0.07 -0.02 -0.09 6 7 0.04 -0.10 -0.06 0.00 -0.01 -0.02 0.04 -0.01 0.02 7 7 -0.01 0.02 0.01 -0.03 0.01 -0.01 0.01 0.00 0.02 8 7 -0.02 0.11 -0.13 0.03 -0.03 0.02 -0.06 0.08 -0.01 9 7 0.01 -0.03 -0.01 -0.02 0.00 0.01 -0.05 0.03 -0.00 10 7 0.04 0.03 0.03 -0.08 -0.05 -0.03 0.07 0.06 0.07 11 7 -0.01 -0.01 -0.03 0.03 0.00 0.03 -0.01 -0.01 -0.02 12 5 -0.00 0.02 -0.01 0.01 0.04 -0.01 -0.01 0.05 0.02 13 6 0.02 -0.05 -0.03 -0.02 0.01 -0.01 0.04 -0.02 0.00 14 6 0.03 -0.06 -0.05 0.00 -0.03 -0.02 0.02 -0.00 0.03 15 1 0.04 -0.07 -0.07 0.02 -0.05 -0.03 0.02 -0.01 0.04 16 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.02 0.01 0.01 0.03 17 1 -0.02 0.07 0.01 -0.01 -0.01 -0.02 -0.01 0.00 0.04 18 6 -0.00 0.02 0.01 -0.01 -0.00 0.01 -0.00 0.00 0.00 19 6 0.02 0.03 -0.01 -0.00 -0.04 0.03 -0.01 0.02 -0.00 20 1 0.06 -0.02 -0.05 0.11 -0.11 0.02 -0.03 0.03 0.00 21 1 -0.01 0.01 0.03 -0.09 -0.09 0.10 0.00 0.04 0.00 22 1 0.03 0.10 -0.04 -0.01 0.05 -0.02 -0.02 0.01 -0.00 23 6 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.00 24 1 -0.07 -0.02 -0.05 -0.14 -0.02 -0.10 0.05 -0.03 0.04 25 1 -0.01 -0.09 0.07 -0.00 -0.17 0.11 -0.04 0.05 -0.02 26 1 0.03 0.05 0.03 0.08 0.10 0.05 -0.07 -0.08 -0.00 27 6 0.02 0.03 -0.00 0.01 0.02 0.02 -0.01 -0.01 -0.00 28 1 0.03 0.03 0.04 0.02 0.06 0.14 -0.01 -0.03 -0.06 29 1 -0.01 0.02 -0.02 -0.06 -0.06 -0.01 0.02 0.03 0.01 30 1 0.05 0.05 -0.03 0.09 0.07 -0.05 -0.05 -0.04 0.03 31 6 0.00 0.06 -0.07 0.01 -0.01 0.02 -0.07 0.08 -0.04 32 6 -0.02 0.04 -0.11 -0.00 -0.02 -0.01 -0.00 -0.03 0.07 33 1 -0.02 0.05 -0.13 -0.00 -0.03 -0.02 0.02 -0.08 0.10 34 6 0.01 -0.04 -0.02 -0.03 0.01 -0.01 0.01 -0.05 0.08 35 1 0.02 -0.11 0.02 -0.05 0.02 -0.03 0.06 -0.08 0.11 36 6 -0.02 -0.03 -0.00 -0.01 -0.01 0.00 -0.03 -0.01 -0.02 37 6 -0.04 -0.02 -0.02 -0.03 -0.06 -0.02 -0.04 -0.06 -0.03 38 1 -0.12 0.09 -0.13 0.00 -0.08 -0.05 0.15 -0.27 0.11 39 1 -0.08 -0.18 -0.04 -0.06 -0.06 -0.01 -0.01 0.22 0.03 40 1 0.06 0.03 0.08 -0.07 -0.08 -0.03 -0.23 -0.17 -0.22 41 6 -0.00 -0.04 -0.02 -0.02 -0.02 0.00 -0.07 -0.05 -0.01 42 1 0.08 -0.11 -0.07 -0.01 -0.03 0.01 -0.09 -0.07 0.05 43 1 -0.10 -0.09 -0.02 -0.03 -0.02 0.01 -0.08 -0.05 -0.04 44 1 0.03 0.05 0.02 -0.03 -0.01 -0.00 -0.10 -0.09 -0.05 45 6 -0.08 -0.06 -0.01 0.01 -0.00 -0.01 0.02 0.02 -0.04 46 1 -0.14 -0.03 0.09 0.04 0.01 -0.15 0.08 0.03 -0.25 47 1 -0.16 -0.12 -0.10 0.09 0.05 0.07 0.16 0.10 0.09 48 1 0.01 -0.05 -0.05 -0.10 -0.07 0.02 -0.13 -0.08 0.01 49 6 0.02 0.03 0.01 -0.03 -0.03 0.00 0.04 0.05 0.04 50 1 0.03 0.04 0.01 -0.02 -0.03 0.00 0.05 0.07 0.04 51 6 0.03 0.01 0.01 -0.07 -0.04 -0.02 0.07 0.01 0.04 52 1 0.04 -0.00 0.02 -0.10 -0.07 -0.03 0.09 -0.01 0.07 53 6 -0.01 -0.02 -0.03 0.01 0.00 0.02 -0.00 -0.03 -0.02 54 1 -0.04 -0.05 -0.05 0.05 0.03 0.04 -0.05 -0.08 -0.05 55 6 0.00 -0.01 -0.02 0.02 -0.01 0.01 0.01 -0.03 -0.02 56 6 0.04 -0.04 -0.01 -0.01 -0.00 0.00 0.04 -0.06 -0.02 57 1 0.08 -0.02 0.04 -0.10 -0.05 -0.05 0.07 -0.06 0.03 58 1 0.00 -0.02 -0.03 0.06 -0.04 0.01 0.03 -0.06 -0.03 59 1 0.06 -0.09 -0.05 -0.04 0.09 0.05 0.07 -0.10 -0.05 60 6 0.02 -0.02 -0.01 0.02 -0.01 0.01 0.05 -0.05 -0.02 61 1 0.02 0.00 -0.07 0.09 -0.04 0.17 0.09 -0.02 -0.01 62 1 -0.01 -0.02 0.04 0.11 -0.07 -0.12 0.06 -0.10 -0.04 63 1 0.08 -0.06 -0.01 -0.12 0.07 -0.00 0.04 -0.07 -0.03 64 6 -0.01 0.00 0.00 0.05 -0.07 -0.03 -0.01 -0.03 -0.00 65 1 -0.07 -0.12 0.11 0.09 0.05 -0.18 -0.08 -0.16 0.10 66 1 -0.04 0.16 0.04 0.10 -0.27 -0.08 -0.04 0.14 0.04 67 1 0.08 -0.04 -0.13 -0.01 -0.05 0.13 0.10 -0.08 -0.14 68 6 -0.02 0.05 0.15 0.02 0.18 0.01 -0.02 0.10 -0.03 69 6 -0.06 0.04 0.20 -0.05 0.13 0.01 -0.08 0.07 -0.03 70 1 -0.10 0.06 0.28 -0.13 0.17 0.02 -0.13 0.09 -0.03 71 6 -0.05 -0.00 0.04 -0.04 0.00 -0.01 -0.08 0.00 -0.02 72 1 -0.07 -0.01 0.01 -0.12 -0.06 -0.03 -0.11 -0.03 -0.02 73 6 -0.03 -0.02 -0.14 0.07 -0.05 -0.01 -0.03 -0.02 0.02 74 1 -0.02 -0.05 -0.35 0.09 -0.14 -0.03 -0.02 -0.07 0.05 75 6 -0.00 0.01 0.02 0.16 0.02 0.02 0.03 0.02 0.00 76 1 0.03 -0.00 -0.03 0.24 -0.02 0.03 0.08 -0.00 0.02 77 6 -0.01 0.05 0.18 0.13 0.14 0.02 0.02 0.08 -0.02 78 1 -0.00 0.06 0.24 0.20 0.20 0.01 0.06 0.11 -0.03 34 35 36 A A A Frequencies -- 270.1005 278.4587 280.0854 Red. masses -- 2.7531 3.8043 2.0969 Frc consts -- 0.1183 0.1738 0.0969 IR Inten -- 0.8354 1.2429 1.5008 Atom AN X Y Z X Y Z X Y Z 1 28 0.01 0.02 -0.01 -0.01 -0.01 0.05 -0.01 0.03 0.06 2 16 0.02 -0.02 0.08 -0.06 0.07 -0.07 -0.01 -0.01 0.07 3 16 0.00 -0.01 0.01 -0.05 0.02 -0.06 -0.04 0.01 -0.04 4 16 -0.00 0.01 -0.00 0.06 -0.05 -0.05 0.04 -0.02 -0.03 5 16 0.02 -0.00 -0.06 0.01 0.00 0.12 0.05 -0.01 -0.02 6 7 0.01 -0.06 -0.05 0.08 -0.12 -0.04 -0.03 0.03 -0.02 7 7 -0.03 0.01 -0.03 0.03 -0.01 0.01 -0.02 0.01 -0.02 8 7 0.03 -0.02 0.00 -0.02 0.02 -0.03 -0.00 -0.01 -0.01 9 7 -0.03 0.03 0.04 -0.02 0.01 0.01 -0.00 -0.01 0.01 10 7 -0.04 -0.03 -0.03 -0.06 -0.05 0.02 -0.01 -0.00 -0.04 11 7 0.00 0.01 -0.00 0.01 0.02 -0.03 0.00 -0.01 0.02 12 5 0.01 -0.03 -0.02 0.01 -0.03 -0.00 -0.00 0.00 -0.02 13 6 -0.01 -0.02 -0.04 0.07 -0.09 -0.03 -0.03 0.03 -0.00 14 6 0.00 -0.05 -0.05 0.02 -0.01 0.00 -0.01 -0.00 -0.03 15 1 0.02 -0.06 -0.06 0.01 0.01 0.00 -0.00 -0.02 -0.04 16 6 -0.03 0.00 -0.03 -0.02 0.06 0.04 -0.00 -0.01 -0.04 17 1 -0.05 0.04 -0.02 -0.07 0.13 0.08 0.02 -0.01 -0.04 18 6 -0.01 0.01 -0.02 0.01 0.01 -0.01 -0.02 -0.00 -0.01 19 6 -0.01 -0.04 0.02 0.03 0.05 -0.06 -0.03 -0.06 0.03 20 1 0.10 -0.10 0.03 0.00 0.04 -0.10 0.07 -0.10 0.08 21 1 -0.09 -0.10 0.08 0.06 0.07 -0.07 -0.11 -0.12 0.08 22 1 -0.02 0.03 -0.03 0.06 0.06 -0.04 -0.06 -0.02 -0.01 23 6 -0.00 0.04 -0.03 0.02 0.04 -0.02 -0.03 -0.00 -0.02 24 1 -0.10 0.07 -0.07 0.26 0.03 0.19 -0.04 0.00 -0.03 25 1 0.01 -0.03 0.01 0.00 0.30 -0.18 -0.04 0.00 -0.01 26 1 0.07 0.11 -0.05 -0.16 -0.18 -0.05 -0.02 -0.00 -0.04 27 6 0.05 0.05 -0.04 -0.03 -0.02 -0.02 0.02 0.03 -0.03 28 1 0.10 0.05 0.05 -0.07 0.05 0.10 0.03 0.07 0.12 29 1 -0.01 0.04 -0.08 -0.12 -0.14 -0.06 -0.09 -0.06 -0.08 30 1 0.11 0.10 -0.10 0.08 0.00 -0.10 0.13 0.09 -0.13 31 6 0.01 0.02 0.02 -0.03 0.04 -0.01 -0.00 -0.01 0.01 32 6 0.00 -0.05 0.00 -0.01 -0.01 -0.00 -0.02 -0.00 -0.02 33 1 0.01 -0.08 -0.01 -0.00 -0.03 0.00 -0.02 0.00 -0.03 34 6 -0.04 -0.01 0.01 -0.02 -0.02 0.01 -0.02 -0.01 -0.01 35 1 -0.08 0.01 -0.00 -0.03 -0.03 0.02 -0.03 -0.02 -0.00 36 6 -0.01 0.02 0.03 0.00 0.00 0.00 0.01 -0.01 -0.00 37 6 -0.07 -0.12 -0.03 0.01 -0.03 0.00 0.02 0.03 0.01 38 1 0.06 -0.20 -0.10 0.01 -0.03 -0.01 0.00 0.03 0.06 39 1 -0.12 -0.09 -0.00 0.02 -0.05 -0.01 0.03 0.08 0.01 40 1 -0.19 -0.19 -0.06 0.00 -0.03 0.02 0.03 0.04 -0.02 41 6 0.01 0.12 0.06 0.02 0.02 0.00 0.04 -0.01 -0.02 42 1 0.03 0.14 -0.05 -0.14 0.16 0.08 -0.20 0.17 0.13 43 1 -0.01 0.10 0.18 0.22 0.12 -0.03 0.33 0.14 -0.12 44 1 0.02 0.24 0.08 -0.01 -0.17 -0.03 -0.00 -0.34 -0.07 45 6 0.10 0.07 0.08 0.04 0.02 0.00 0.01 -0.01 -0.03 46 1 0.23 0.03 -0.16 0.07 -0.00 -0.01 -0.03 -0.06 0.28 47 1 0.32 0.17 0.29 0.06 0.04 0.02 -0.23 -0.06 -0.27 48 1 -0.13 0.06 0.19 0.03 0.03 0.01 0.31 0.12 -0.15 49 6 -0.03 -0.02 -0.02 -0.05 -0.01 -0.02 0.00 -0.02 -0.01 50 1 -0.05 -0.04 -0.03 -0.09 0.00 -0.02 0.01 -0.04 -0.02 51 6 -0.02 -0.01 -0.02 -0.01 -0.07 0.01 -0.02 0.03 -0.03 52 1 -0.03 -0.01 -0.02 -0.01 -0.11 0.03 -0.04 0.05 -0.05 53 6 0.01 0.01 0.00 0.04 -0.03 -0.02 -0.02 0.03 0.02 54 1 0.04 0.03 0.01 0.10 -0.02 -0.04 -0.02 0.05 0.04 55 6 -0.00 0.01 0.00 0.00 0.02 -0.02 0.00 -0.01 0.01 56 6 -0.01 0.01 0.00 0.05 -0.05 -0.02 -0.03 0.04 0.02 57 1 -0.00 0.02 0.00 0.08 -0.06 0.05 -0.03 0.06 -0.03 58 1 -0.01 0.02 0.00 0.03 -0.04 -0.06 -0.05 0.05 0.04 59 1 -0.00 0.01 0.00 0.08 -0.11 -0.06 -0.05 0.05 0.04 60 6 -0.04 0.04 0.01 -0.08 0.07 0.02 0.03 -0.02 -0.00 61 1 -0.08 0.01 -0.00 -0.18 0.01 -0.03 0.04 0.01 -0.05 62 1 -0.05 0.08 0.03 -0.12 0.16 0.08 0.01 -0.04 0.03 63 1 -0.03 0.05 0.02 -0.05 0.09 0.03 0.08 -0.06 0.00 64 6 -0.01 0.03 0.01 -0.02 0.08 0.02 0.02 -0.05 -0.01 65 1 0.04 0.09 -0.02 0.07 0.17 0.01 0.01 -0.01 -0.07 66 1 0.00 -0.02 -0.01 -0.01 0.01 -0.00 0.03 -0.12 -0.03 67 1 -0.06 0.06 0.05 -0.12 0.13 0.08 0.01 -0.05 0.05 68 6 0.00 -0.05 0.02 0.01 0.00 0.02 0.01 -0.00 0.02 69 6 0.02 -0.04 0.04 0.01 0.00 0.04 0.01 0.00 0.03 70 1 0.04 -0.04 0.05 0.00 0.00 0.07 0.02 0.00 0.05 71 6 0.02 -0.01 0.01 0.01 -0.00 0.01 0.02 0.00 0.01 72 1 0.04 0.01 0.01 0.01 -0.00 0.00 0.01 0.00 0.01 73 6 -0.01 0.01 -0.03 0.01 -0.01 -0.03 0.02 0.00 -0.02 74 1 -0.01 0.03 -0.06 0.01 -0.01 -0.08 0.02 0.00 -0.06 75 6 -0.03 -0.01 0.00 0.01 -0.00 0.01 0.01 -0.00 0.01 76 1 -0.05 -0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.00 77 6 -0.02 -0.04 0.03 0.01 0.00 0.04 0.01 -0.00 0.03 78 1 -0.05 -0.05 0.04 0.00 0.00 0.05 0.01 -0.00 0.04 37 38 39 A A A Frequencies -- 285.2384 287.6838 289.3537 Red. masses -- 1.2678 1.1225 1.6144 Frc consts -- 0.0608 0.0547 0.0796 IR Inten -- 0.0567 0.3789 0.1929 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 0.01 0.04 2 16 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.02 0.01 0.01 3 16 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.03 0.01 -0.04 4 16 0.01 -0.01 -0.00 -0.01 0.00 0.01 0.03 -0.03 -0.03 5 16 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.02 0.00 0.04 6 7 0.02 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.01 7 7 -0.01 -0.01 -0.02 0.00 -0.00 0.00 -0.01 0.01 -0.01 8 7 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 9 7 -0.01 -0.00 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 10 7 -0.01 -0.01 0.02 -0.01 -0.00 0.01 -0.02 -0.01 -0.02 11 7 0.00 0.00 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.01 12 5 0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 13 6 0.01 -0.02 -0.02 0.01 -0.01 -0.00 -0.00 0.01 -0.01 14 6 -0.01 -0.01 0.03 0.00 -0.00 0.01 0.00 -0.01 -0.01 15 1 -0.01 -0.01 0.04 -0.00 0.00 0.01 0.00 -0.02 -0.01 16 6 -0.03 -0.01 0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.01 17 1 -0.06 -0.02 0.02 -0.01 0.01 0.01 -0.02 0.01 -0.01 18 6 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 19 6 -0.01 -0.03 0.01 0.01 0.01 -0.01 -0.02 -0.04 0.02 20 1 -0.11 0.07 0.08 -0.00 0.01 -0.03 0.00 -0.03 0.07 21 1 0.07 -0.01 -0.09 0.02 0.02 -0.01 -0.03 -0.07 0.00 22 1 -0.01 -0.18 0.08 0.02 0.02 -0.01 -0.03 -0.07 0.03 23 6 0.01 0.05 -0.03 0.01 0.00 0.00 -0.01 0.02 -0.03 24 1 -0.31 0.13 -0.23 0.03 0.00 0.02 -0.09 0.04 -0.07 25 1 0.07 -0.26 0.13 0.01 0.02 -0.01 -0.01 -0.04 0.01 26 1 0.27 0.34 -0.03 -0.01 -0.01 0.01 0.05 0.08 -0.04 27 6 0.05 0.03 -0.02 -0.00 -0.01 0.01 0.02 0.03 -0.03 28 1 0.13 -0.13 -0.32 -0.01 -0.01 -0.01 0.05 0.02 -0.00 29 1 0.25 0.31 0.05 0.01 -0.00 0.01 -0.00 0.04 -0.06 30 1 -0.18 -0.05 0.16 -0.02 -0.01 0.02 0.05 0.04 -0.06 31 6 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 32 6 -0.01 0.00 0.01 -0.01 -0.01 -0.00 0.01 0.01 0.00 33 1 -0.01 0.01 0.01 -0.01 -0.02 -0.01 0.01 0.02 0.01 34 6 -0.01 0.00 0.01 -0.02 -0.00 0.00 0.02 0.01 -0.01 35 1 -0.01 0.00 0.01 -0.03 -0.00 -0.00 0.03 0.02 -0.01 36 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.01 37 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.04 0.04 0.02 38 1 -0.02 0.02 0.00 -0.01 -0.02 -0.04 0.02 0.05 0.06 39 1 0.01 -0.02 -0.01 -0.03 -0.04 -0.01 0.08 0.06 0.01 40 1 0.02 0.02 0.02 -0.02 -0.02 0.00 0.07 0.06 0.02 41 6 0.01 -0.01 -0.01 0.01 0.02 0.01 -0.00 -0.03 -0.01 42 1 -0.06 0.05 0.04 -0.15 0.15 0.09 0.26 -0.24 -0.16 43 1 0.10 0.04 -0.05 0.20 0.12 -0.02 -0.32 -0.19 0.04 44 1 0.00 -0.12 -0.02 -0.02 -0.17 -0.03 0.05 0.29 0.05 45 6 -0.01 -0.00 -0.01 0.03 0.01 0.01 -0.04 -0.02 -0.01 46 1 -0.02 -0.01 0.07 0.03 -0.03 0.13 -0.05 0.06 -0.23 47 1 -0.07 -0.02 -0.07 -0.05 0.00 -0.06 0.10 0.00 0.13 48 1 0.07 0.02 -0.04 0.13 0.09 -0.02 -0.24 -0.15 0.05 49 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 -0.01 -0.01 50 1 -0.02 0.02 0.01 -0.02 0.00 0.01 -0.02 -0.02 -0.01 51 6 0.01 -0.03 0.02 -0.01 -0.00 0.01 -0.02 0.01 -0.01 52 1 0.02 -0.04 0.03 -0.01 -0.00 0.01 -0.03 0.01 -0.02 53 6 0.02 -0.02 -0.01 -0.00 0.01 0.01 -0.00 0.02 0.01 54 1 0.03 -0.03 -0.02 -0.00 0.01 0.02 0.00 0.04 0.03 55 6 0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.00 56 6 0.02 -0.03 -0.01 0.00 0.01 -0.00 -0.01 0.02 0.00 57 1 0.03 -0.03 0.02 -0.02 -0.01 -0.00 -0.01 0.02 -0.01 58 1 0.02 -0.03 -0.03 0.03 -0.01 -0.00 -0.01 0.02 0.01 59 1 0.03 -0.05 -0.03 0.01 0.03 -0.01 -0.01 0.03 0.01 60 6 -0.03 0.02 0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 61 1 -0.06 0.00 -0.02 0.14 -0.05 0.34 0.11 -0.03 0.23 62 1 -0.04 0.05 0.03 0.20 -0.12 -0.31 0.14 -0.09 -0.20 63 1 -0.01 0.02 0.01 -0.32 0.18 -0.05 -0.20 0.11 -0.03 64 6 -0.01 0.03 0.01 0.01 0.01 -0.03 0.01 -0.01 -0.02 65 1 0.02 0.06 0.01 -0.15 -0.24 0.15 -0.10 -0.17 0.08 66 1 -0.01 0.02 0.00 -0.02 0.34 0.07 0.00 0.19 0.04 67 1 -0.04 0.05 0.02 0.20 -0.08 -0.31 0.14 -0.07 -0.19 68 6 -0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 69 6 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.02 -0.02 0.01 70 1 -0.01 0.01 -0.02 0.01 -0.01 0.00 0.03 -0.02 0.01 71 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.02 -0.00 0.00 72 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.03 0.01 0.00 73 6 0.00 -0.00 0.01 0.01 0.00 -0.00 0.01 0.00 -0.01 74 1 0.00 -0.01 0.02 0.01 0.00 -0.00 0.00 0.02 -0.02 75 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 76 1 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 77 6 0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.01 78 1 0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.03 0.01 40 41 42 A A A Frequencies -- 293.6209 306.3103 307.9158 Red. masses -- 2.0592 1.2681 5.0844 Frc consts -- 0.1046 0.0701 0.2840 IR Inten -- 1.0408 0.6083 1.2378 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 -0.01 0.02 -0.00 0.00 0.09 -0.06 0.02 2 16 0.01 -0.01 -0.02 -0.01 0.02 -0.03 -0.05 0.07 -0.10 3 16 0.02 -0.01 0.03 -0.00 -0.00 0.00 -0.04 0.00 -0.01 4 16 -0.02 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.01 5 16 -0.01 0.00 -0.03 -0.01 0.00 0.00 -0.05 0.02 0.10 6 7 0.03 -0.00 0.02 0.01 -0.00 -0.00 0.05 -0.00 -0.01 7 7 -0.03 0.01 -0.02 0.01 -0.01 0.00 -0.00 0.01 -0.01 8 7 0.00 -0.02 0.05 -0.01 0.01 -0.01 0.08 -0.08 0.04 9 7 0.01 -0.02 0.01 0.01 -0.04 0.04 -0.01 0.01 -0.00 10 7 0.01 -0.00 0.07 -0.01 -0.01 -0.01 0.14 0.09 -0.02 11 7 -0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.00 0.01 12 5 0.00 -0.00 0.04 -0.00 -0.00 -0.01 0.04 0.01 -0.02 13 6 -0.00 0.03 -0.01 0.01 -0.01 -0.00 0.05 0.00 -0.02 14 6 0.02 -0.05 0.02 -0.00 0.01 0.00 0.04 -0.03 0.00 15 1 0.04 -0.08 0.03 -0.01 0.02 0.01 0.05 -0.04 0.02 16 6 -0.02 -0.02 0.00 0.00 0.01 0.01 0.01 -0.01 -0.00 17 1 -0.06 -0.00 0.02 0.00 0.01 0.01 -0.01 0.01 0.01 18 6 -0.01 0.01 -0.03 0.01 -0.00 0.00 -0.02 0.00 -0.01 19 6 -0.01 -0.08 0.03 -0.01 0.02 -0.00 -0.07 -0.06 0.07 20 1 0.22 -0.21 0.04 -0.02 0.02 -0.01 0.01 -0.05 0.16 21 1 -0.19 -0.20 0.16 -0.01 0.04 0.02 -0.14 -0.10 0.13 22 1 -0.03 0.08 -0.07 -0.03 0.02 -0.02 -0.14 -0.08 0.02 23 6 -0.01 0.07 -0.06 -0.01 -0.01 -0.01 -0.07 -0.02 -0.03 24 1 0.06 0.11 0.07 -0.02 -0.01 -0.02 -0.14 -0.04 -0.13 25 1 -0.03 0.23 -0.15 -0.02 -0.02 0.01 -0.11 -0.09 0.05 26 1 -0.06 -0.02 -0.14 0.00 -0.00 -0.01 -0.02 0.02 -0.06 27 6 0.05 0.05 -0.07 -0.00 -0.01 0.01 0.04 0.05 -0.03 28 1 0.09 0.14 0.23 -0.00 -0.04 -0.07 0.10 0.03 0.02 29 1 -0.16 -0.12 -0.20 0.05 0.04 0.04 0.01 0.06 -0.06 30 1 0.30 0.16 -0.28 -0.07 -0.03 0.06 0.07 0.09 -0.07 31 6 0.01 -0.04 0.03 0.01 -0.02 0.02 0.06 -0.05 0.04 32 6 -0.01 0.02 0.03 -0.03 0.02 -0.03 0.05 -0.08 0.01 33 1 -0.02 0.04 0.03 -0.05 0.05 -0.06 0.06 -0.12 -0.00 34 6 0.00 0.03 0.01 -0.02 -0.02 0.01 -0.02 -0.01 -0.02 35 1 0.01 0.04 -0.00 -0.02 -0.03 0.01 -0.06 0.03 -0.06 36 6 0.00 -0.01 -0.00 -0.00 -0.02 0.01 -0.01 0.00 -0.00 37 6 0.01 0.04 0.01 -0.04 0.02 -0.02 -0.05 -0.05 -0.05 38 1 0.02 0.00 0.07 0.20 -0.27 0.23 -0.04 -0.03 -0.14 39 1 0.01 0.13 0.03 -0.05 0.50 0.10 -0.11 -0.11 -0.03 40 1 -0.01 0.04 -0.07 -0.28 -0.10 -0.39 -0.06 -0.05 -0.03 41 6 -0.01 -0.04 -0.01 0.02 0.03 0.02 -0.06 0.01 0.02 42 1 0.03 -0.09 0.00 0.15 -0.06 -0.10 -0.17 0.09 0.11 43 1 -0.06 -0.06 -0.04 -0.14 -0.06 0.11 0.06 0.07 0.02 44 1 -0.00 -0.03 -0.01 0.05 0.24 0.07 -0.12 -0.11 -0.05 45 6 -0.03 -0.02 -0.04 0.02 -0.01 -0.03 0.06 0.04 0.02 46 1 -0.06 -0.01 0.05 0.02 -0.06 0.15 0.12 -0.01 -0.03 47 1 -0.12 -0.03 -0.13 -0.12 -0.01 -0.17 0.11 0.08 0.07 48 1 0.08 -0.02 -0.09 0.23 0.06 -0.11 0.02 0.07 0.05 49 6 -0.00 0.02 0.03 -0.01 -0.01 -0.01 0.14 0.06 0.01 50 1 -0.01 0.05 0.03 -0.01 -0.01 -0.01 0.21 0.07 0.03 51 6 0.04 -0.04 0.05 -0.01 0.00 -0.01 0.07 0.12 -0.02 52 1 0.06 -0.07 0.08 -0.01 0.00 -0.01 0.07 0.17 -0.04 53 6 0.02 -0.04 -0.01 -0.00 0.01 0.00 -0.05 0.03 -0.01 54 1 0.03 -0.07 -0.04 0.00 0.01 0.01 -0.16 -0.00 -0.02 55 6 -0.00 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 56 6 0.04 -0.05 -0.02 -0.00 0.01 0.00 -0.07 0.04 0.01 57 1 0.04 -0.07 0.04 -0.00 0.01 -0.00 -0.14 0.03 -0.08 58 1 0.05 -0.06 -0.04 -0.00 0.01 0.01 -0.03 0.02 0.02 59 1 0.06 -0.07 -0.05 -0.00 0.01 0.00 -0.12 0.12 0.07 60 6 -0.04 0.03 -0.00 0.00 0.00 0.00 0.06 -0.05 -0.03 61 1 -0.08 -0.01 0.01 0.00 -0.00 0.01 0.10 0.03 -0.12 62 1 -0.04 0.07 -0.01 0.00 -0.00 0.00 0.02 -0.09 0.01 63 1 -0.07 0.05 -0.01 -0.00 0.00 0.00 0.14 -0.15 -0.04 64 6 -0.02 0.06 0.01 0.00 -0.01 -0.00 -0.04 -0.02 0.03 65 1 0.01 0.05 0.07 0.00 -0.00 -0.01 -0.07 -0.08 0.10 66 1 -0.03 0.12 0.03 0.01 -0.01 -0.00 -0.10 0.05 0.04 67 1 -0.04 0.08 -0.04 0.01 -0.01 0.00 0.01 -0.04 0.00 68 6 -0.01 0.01 -0.01 0.00 -0.00 0.01 -0.03 0.01 -0.01 69 6 -0.02 0.01 -0.03 0.01 -0.00 0.02 -0.07 -0.01 0.01 70 1 -0.03 0.01 -0.04 0.01 -0.00 0.02 -0.11 0.01 0.02 71 6 -0.02 -0.00 -0.01 0.01 0.00 0.01 -0.08 -0.01 0.00 72 1 -0.03 -0.01 -0.00 0.01 0.00 0.01 -0.07 -0.01 0.01 73 6 -0.02 -0.00 0.02 0.01 0.00 -0.01 -0.10 -0.01 -0.02 74 1 -0.02 -0.01 0.05 0.01 0.00 -0.03 -0.09 -0.02 -0.03 75 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.07 0.01 -0.00 76 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.00 0.00 77 6 -0.01 0.01 -0.02 0.00 -0.00 0.01 -0.06 0.02 0.01 78 1 0.00 0.02 -0.03 -0.00 -0.00 0.02 -0.07 0.01 0.02 43 44 45 A A A Frequencies -- 325.4773 337.6120 340.6981 Red. masses -- 1.3636 2.7787 3.1051 Frc consts -- 0.0851 0.1866 0.2124 IR Inten -- 1.7745 1.2544 0.2588 Atom AN X Y Z X Y Z X Y Z 1 28 0.01 0.01 0.00 -0.02 0.02 -0.02 0.02 -0.01 -0.03 2 16 -0.00 -0.01 0.02 0.01 -0.01 0.06 -0.00 -0.00 0.03 3 16 -0.02 0.00 -0.01 -0.02 0.00 -0.03 -0.02 0.01 -0.03 4 16 0.01 -0.01 -0.01 0.03 -0.02 -0.02 0.02 -0.02 -0.01 5 16 -0.00 0.00 0.03 0.00 0.00 0.04 -0.01 0.01 0.06 6 7 -0.02 -0.00 0.01 -0.05 0.02 -0.03 -0.06 0.12 0.02 7 7 -0.03 -0.03 -0.02 -0.04 0.02 -0.02 0.06 -0.02 -0.02 8 7 0.02 -0.00 -0.00 0.06 -0.09 0.02 -0.00 0.05 -0.04 9 7 0.02 -0.01 -0.00 0.00 -0.02 -0.01 0.03 -0.01 -0.02 10 7 0.00 0.00 -0.01 0.06 -0.00 0.03 -0.03 -0.03 0.05 11 7 0.00 0.00 -0.00 0.01 -0.04 0.04 -0.01 -0.03 0.03 12 5 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.02 0.01 13 6 -0.02 -0.02 -0.01 -0.05 0.03 -0.02 -0.01 0.06 0.02 14 6 -0.04 -0.01 0.02 -0.03 0.01 -0.05 -0.01 0.09 -0.01 15 1 -0.05 -0.01 0.04 -0.02 -0.01 -0.06 -0.04 0.14 -0.02 16 6 -0.04 -0.03 -0.00 -0.02 0.00 -0.05 0.09 -0.03 -0.06 17 1 -0.05 -0.06 -0.01 0.00 -0.01 -0.06 0.16 -0.07 -0.09 18 6 -0.02 -0.01 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.00 19 6 0.01 0.01 -0.04 0.05 -0.01 -0.05 -0.10 0.03 0.08 20 1 0.36 -0.31 -0.24 -0.09 0.08 -0.06 0.01 -0.01 0.13 21 1 -0.25 -0.09 0.26 0.17 0.02 -0.21 -0.21 0.03 0.27 22 1 0.03 0.47 -0.25 0.13 -0.13 0.07 -0.25 0.09 -0.07 23 6 0.06 0.05 0.03 0.06 -0.02 0.06 -0.08 -0.08 -0.04 24 1 0.10 0.09 0.13 0.08 -0.03 0.06 -0.09 -0.15 -0.16 25 1 0.15 0.07 -0.06 0.13 -0.08 0.03 -0.19 -0.09 0.07 26 1 0.05 0.05 0.07 0.05 0.02 0.16 -0.10 -0.11 -0.07 27 6 -0.01 0.00 0.03 -0.04 -0.00 0.04 0.03 0.03 0.02 28 1 0.02 -0.09 -0.16 -0.10 0.05 0.09 0.05 0.01 0.01 29 1 0.15 0.16 0.12 -0.06 -0.10 0.06 0.07 0.05 0.05 30 1 -0.19 -0.03 0.17 -0.03 0.01 0.02 -0.02 0.06 0.03 31 6 0.02 -0.00 -0.00 0.04 -0.06 0.03 0.01 0.02 -0.05 32 6 0.01 0.00 -0.01 0.01 -0.05 -0.04 0.02 0.03 -0.03 33 1 0.01 0.01 -0.01 0.01 -0.06 -0.06 0.01 0.04 -0.04 34 6 0.02 0.00 -0.01 -0.04 0.01 -0.06 0.05 -0.02 -0.00 35 1 0.01 0.01 -0.01 -0.08 0.04 -0.09 0.06 -0.03 0.01 36 6 0.01 -0.01 0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 37 6 -0.01 0.01 -0.01 0.02 0.00 0.01 -0.04 -0.02 -0.06 38 1 -0.02 0.02 -0.04 0.06 -0.06 0.08 -0.06 0.03 -0.16 39 1 -0.05 -0.01 -0.00 0.05 0.09 0.02 -0.15 -0.09 -0.03 40 1 0.01 0.02 -0.02 -0.03 -0.03 -0.04 -0.02 0.00 -0.07 41 6 -0.03 -0.01 0.02 0.03 0.04 -0.00 -0.07 0.00 0.04 42 1 -0.04 -0.01 0.05 0.07 0.04 -0.09 -0.13 0.04 0.12 43 1 -0.02 -0.01 0.03 -0.00 0.02 0.05 -0.03 0.02 0.10 44 1 -0.05 -0.02 -0.01 0.06 0.13 0.03 -0.15 -0.01 -0.04 45 6 0.01 -0.01 -0.01 -0.00 -0.02 0.02 0.02 -0.01 0.02 46 1 0.01 -0.00 -0.01 -0.01 -0.03 0.09 0.03 -0.03 0.03 47 1 0.01 0.00 -0.01 -0.03 -0.05 -0.00 0.03 -0.02 0.03 48 1 0.01 -0.02 -0.01 0.03 0.04 0.02 0.01 0.02 0.03 49 6 0.01 0.00 -0.00 0.07 -0.02 0.05 -0.04 -0.04 0.05 50 1 0.01 0.00 -0.00 0.11 -0.02 0.06 -0.05 -0.05 0.04 51 6 0.00 0.01 -0.01 0.05 0.00 0.04 -0.01 -0.05 0.05 52 1 0.00 0.01 -0.01 0.05 0.02 0.03 -0.00 -0.06 0.07 53 6 -0.00 0.01 -0.00 0.01 -0.03 0.04 -0.00 -0.05 0.04 54 1 -0.01 0.01 -0.00 -0.04 -0.04 0.04 0.02 -0.04 0.04 55 6 -0.00 0.00 0.00 0.00 -0.02 0.01 0.01 -0.02 0.00 56 6 -0.01 0.01 0.00 -0.01 -0.05 -0.00 0.08 -0.06 0.01 57 1 -0.01 0.01 -0.01 -0.21 -0.21 -0.05 0.14 -0.07 0.12 58 1 -0.01 0.01 0.00 0.19 -0.16 -0.03 0.07 -0.06 -0.00 59 1 -0.01 0.00 0.01 -0.05 0.14 0.05 0.14 -0.13 -0.08 60 6 0.01 -0.00 0.00 -0.05 0.01 -0.10 -0.07 0.02 -0.03 61 1 0.02 0.00 -0.00 -0.10 0.01 -0.20 -0.12 -0.03 -0.02 62 1 0.01 -0.02 0.00 -0.04 0.15 -0.11 -0.04 0.12 -0.07 63 1 0.01 -0.01 0.00 -0.08 -0.10 -0.14 -0.14 0.03 -0.05 64 6 -0.00 -0.01 0.00 -0.00 0.12 0.02 0.05 0.06 -0.06 65 1 -0.01 -0.01 0.01 0.05 0.10 0.16 0.10 0.13 -0.11 66 1 -0.01 -0.01 0.00 0.00 0.30 0.07 0.16 0.06 -0.04 67 1 0.01 -0.01 0.01 -0.07 0.16 -0.14 -0.04 0.11 -0.12 68 6 -0.00 0.00 -0.00 -0.01 0.04 -0.00 0.00 -0.02 0.00 69 6 -0.00 0.00 -0.02 -0.04 0.03 -0.01 0.02 -0.01 -0.01 70 1 0.00 -0.00 -0.03 -0.06 0.04 -0.01 0.03 -0.02 -0.01 71 6 -0.00 0.00 -0.01 -0.04 -0.00 0.00 0.02 0.00 0.00 72 1 -0.00 -0.00 -0.01 -0.05 -0.01 0.01 0.03 0.01 0.00 73 6 -0.00 0.00 0.02 -0.02 -0.01 0.00 0.01 0.01 0.01 74 1 -0.00 0.00 0.04 -0.02 -0.03 0.00 0.01 0.02 0.01 75 6 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.01 76 1 0.00 0.00 -0.01 0.03 -0.00 -0.01 -0.01 0.00 -0.01 77 6 0.00 0.00 -0.02 0.00 0.04 0.00 0.00 -0.02 -0.00 78 1 0.00 0.00 -0.03 0.02 0.05 0.01 -0.01 -0.02 -0.00 46 47 48 A A A Frequencies -- 347.0360 351.3210 355.1074 Red. masses -- 1.7733 1.9241 1.9319 Frc consts -- 0.1258 0.1399 0.1435 IR Inten -- 0.6408 0.1341 0.3233 Atom AN X Y Z X Y Z X Y Z 1 28 -0.01 0.00 0.05 0.01 -0.01 -0.03 -0.00 -0.00 0.02 2 16 -0.00 0.01 -0.05 -0.00 0.00 0.02 -0.00 0.01 -0.01 3 16 0.02 -0.00 0.02 -0.01 -0.00 -0.02 0.00 -0.00 0.01 4 16 -0.03 0.01 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.00 5 16 0.02 -0.01 -0.06 -0.01 0.01 0.03 0.01 -0.00 -0.02 6 7 0.00 -0.03 -0.03 0.02 0.01 0.02 -0.01 -0.02 -0.03 7 7 0.04 -0.03 -0.00 -0.03 0.02 0.01 -0.00 -0.01 -0.02 8 7 -0.01 0.00 -0.00 -0.01 0.02 0.00 0.03 -0.04 0.02 9 7 -0.02 0.02 0.01 0.01 -0.01 0.00 -0.02 0.02 0.01 10 7 0.00 -0.01 -0.02 0.01 0.01 -0.01 0.07 0.03 0.01 11 7 -0.02 -0.03 0.02 -0.06 -0.03 -0.03 -0.03 -0.04 0.01 12 5 0.00 -0.00 -0.02 0.00 0.01 0.01 0.02 -0.00 -0.02 13 6 0.02 -0.05 -0.01 -0.00 0.03 0.01 -0.00 -0.02 -0.02 14 6 -0.01 0.03 -0.02 0.02 -0.04 0.03 -0.02 0.01 -0.04 15 1 -0.03 0.07 -0.03 0.04 -0.07 0.04 -0.02 0.02 -0.04 16 6 0.02 0.02 -0.01 -0.03 -0.01 0.02 -0.01 0.01 -0.03 17 1 0.03 0.03 -0.01 -0.05 -0.02 0.02 0.00 0.02 -0.03 18 6 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 19 6 -0.04 0.04 0.02 0.04 -0.04 -0.02 -0.01 0.01 -0.01 20 1 0.07 -0.05 -0.01 -0.04 0.02 -0.00 0.02 -0.02 -0.04 21 1 -0.14 0.03 0.18 0.10 -0.05 -0.14 -0.03 0.01 0.02 22 1 -0.11 0.17 -0.10 0.10 -0.13 0.07 -0.01 0.06 -0.03 23 6 -0.03 -0.01 -0.03 0.03 0.02 0.02 0.01 -0.02 0.01 24 1 -0.03 -0.03 -0.04 0.02 0.04 0.05 0.03 -0.04 0.00 25 1 -0.08 0.02 0.00 0.08 0.00 -0.01 0.03 -0.04 0.02 26 1 -0.04 -0.05 -0.07 0.04 0.05 0.05 -0.00 -0.01 0.05 27 6 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.02 28 1 0.04 -0.06 -0.10 -0.03 0.04 0.05 -0.02 -0.00 -0.01 29 1 0.09 0.09 0.04 -0.06 -0.05 -0.03 0.03 0.01 0.05 30 1 -0.07 -0.03 0.07 0.04 0.01 -0.05 -0.06 0.01 0.05 31 6 -0.02 0.02 0.01 0.00 0.00 -0.01 0.01 -0.01 0.03 32 6 -0.01 -0.02 0.01 0.00 0.03 0.00 0.00 -0.04 0.00 33 1 -0.00 -0.03 0.01 -0.00 0.04 0.00 0.01 -0.07 -0.00 34 6 -0.02 -0.01 0.01 0.02 0.00 0.01 -0.04 0.00 -0.01 35 1 -0.02 -0.01 0.02 0.04 0.00 0.01 -0.07 0.01 -0.02 36 6 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.01 37 6 0.03 0.01 0.03 -0.03 -0.00 -0.03 0.03 -0.00 0.04 38 1 -0.01 0.04 0.05 -0.01 -0.01 -0.05 0.03 -0.02 0.09 39 1 0.07 -0.02 0.01 -0.07 0.01 -0.01 0.09 0.01 0.02 40 1 0.06 0.03 0.09 -0.04 -0.01 -0.06 0.01 -0.01 0.07 41 6 0.03 -0.01 -0.02 -0.03 -0.01 0.01 0.05 -0.01 -0.03 42 1 0.05 -0.03 -0.03 -0.05 -0.00 0.05 0.08 -0.02 -0.07 43 1 0.02 -0.01 -0.07 -0.02 -0.00 0.03 0.03 -0.01 -0.08 44 1 0.06 -0.03 0.01 -0.06 -0.01 -0.02 0.10 -0.01 0.03 45 6 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.01 0.02 -0.02 46 1 0.01 0.03 -0.09 -0.00 -0.01 0.03 -0.01 0.03 -0.04 47 1 0.03 0.04 0.01 -0.02 -0.01 -0.01 -0.01 0.03 -0.01 48 1 -0.04 -0.03 -0.01 0.02 0.01 -0.00 -0.02 -0.02 -0.02 49 6 -0.01 -0.04 -0.01 -0.04 -0.02 -0.03 0.04 -0.01 0.02 50 1 0.02 -0.05 -0.00 -0.05 -0.02 -0.03 0.05 -0.03 0.01 51 6 0.00 0.02 -0.01 0.02 0.02 -0.00 0.03 0.03 0.01 52 1 0.01 0.04 -0.01 0.06 0.05 0.01 0.05 0.07 0.01 53 6 -0.01 0.01 0.02 -0.04 -0.02 -0.03 -0.07 -0.03 0.00 54 1 -0.02 0.02 0.04 -0.04 -0.02 -0.03 -0.11 -0.05 -0.00 55 6 0.00 -0.01 0.01 -0.02 -0.01 -0.01 -0.02 -0.02 -0.00 56 6 0.03 -0.01 0.03 0.10 0.08 0.05 0.07 0.04 0.04 57 1 -0.33 -0.25 -0.11 -0.14 -0.07 -0.07 0.42 0.27 0.20 58 1 0.42 -0.21 0.11 0.43 -0.07 0.29 -0.23 0.20 0.12 59 1 0.00 0.43 0.08 0.15 0.52 0.00 0.19 -0.26 -0.14 60 6 -0.01 -0.01 -0.04 -0.02 -0.01 0.10 -0.08 0.01 0.05 61 1 -0.07 0.01 -0.16 -0.08 -0.05 0.09 -0.10 -0.08 0.19 62 1 -0.06 0.08 0.04 -0.09 -0.04 0.20 -0.03 0.01 -0.02 63 1 0.05 -0.09 -0.04 0.08 0.06 0.15 -0.18 0.14 0.06 64 6 0.02 0.05 -0.02 0.04 -0.02 -0.09 0.05 0.01 -0.11 65 1 0.02 0.02 0.02 -0.02 -0.02 -0.18 0.09 0.13 -0.25 66 1 0.07 0.15 0.02 0.14 -0.03 -0.06 0.20 -0.09 -0.10 67 1 0.01 0.06 -0.14 0.05 -0.03 -0.14 -0.05 0.06 -0.10 68 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.02 -0.01 69 6 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.02 0.01 0.00 70 1 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.04 0.02 0.01 71 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 0.00 72 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.00 0.01 73 6 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.02 -0.00 -0.01 74 1 0.00 -0.01 -0.02 -0.01 0.01 0.01 -0.02 -0.01 -0.02 75 6 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.01 0.01 0.00 76 1 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 77 6 0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.01 0.02 0.01 78 1 0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.01 0.02 0.01 49 50 51 A A A Frequencies -- 362.1238 367.6831 370.8726 Red. masses -- 2.7869 3.1648 3.3058 Frc consts -- 0.2153 0.2521 0.2679 IR Inten -- 1.2333 3.4869 0.6682 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.00 0.07 -0.04 0.04 0.02 -0.03 0.01 0.06 2 16 -0.01 0.00 -0.05 0.01 -0.02 0.01 -0.00 0.01 -0.03 3 16 0.02 -0.00 0.03 -0.00 -0.00 -0.00 0.02 -0.00 0.01 4 16 -0.03 0.02 0.01 0.01 -0.01 0.00 -0.01 0.00 0.01 5 16 0.02 -0.01 -0.05 0.01 -0.01 -0.01 0.01 -0.01 -0.02 6 7 -0.02 -0.02 -0.03 -0.03 -0.06 -0.07 -0.03 0.04 0.05 7 7 -0.04 0.02 0.01 0.04 -0.03 -0.03 0.00 0.01 0.06 8 7 0.00 0.03 -0.02 0.03 -0.07 0.05 -0.01 -0.02 -0.10 9 7 0.06 -0.03 0.02 0.05 -0.04 0.01 0.01 -0.04 -0.10 10 7 -0.01 0.01 -0.02 0.03 -0.01 0.05 0.03 0.01 0.02 11 7 0.00 -0.01 0.04 0.01 -0.00 -0.07 -0.00 -0.01 -0.02 12 5 -0.00 0.01 -0.02 0.00 -0.03 0.00 -0.01 -0.02 -0.01 13 6 -0.03 0.01 0.01 -0.01 -0.08 -0.04 -0.03 0.04 0.08 14 6 -0.02 -0.02 -0.03 -0.03 0.04 -0.09 -0.01 0.02 0.05 15 1 -0.00 -0.05 -0.05 -0.06 0.09 -0.13 -0.01 0.01 0.05 16 6 -0.04 0.02 -0.01 0.02 0.04 -0.05 0.02 -0.01 0.05 17 1 -0.03 0.03 -0.01 0.05 0.08 -0.05 0.04 -0.04 0.04 18 6 -0.02 -0.00 -0.00 0.03 -0.00 -0.00 0.00 -0.02 0.03 19 6 0.05 -0.04 -0.04 -0.04 0.09 0.00 0.02 -0.04 0.03 20 1 -0.09 0.05 -0.02 -0.13 0.14 0.01 0.10 -0.09 0.02 21 1 0.16 -0.03 -0.23 0.02 0.18 0.05 -0.04 -0.09 0.05 22 1 0.13 -0.18 0.09 -0.12 0.03 -0.03 0.04 0.02 0.01 23 6 0.04 0.02 0.03 -0.02 -0.05 -0.03 -0.03 0.07 -0.03 24 1 0.04 0.05 0.08 -0.02 -0.08 -0.09 -0.07 0.14 0.05 25 1 0.12 -0.00 -0.02 -0.09 -0.05 0.03 -0.05 0.15 -0.06 26 1 0.06 0.07 0.08 -0.04 -0.07 -0.05 0.00 0.05 -0.15 27 6 -0.03 -0.01 -0.01 0.03 0.01 0.03 0.00 -0.06 -0.06 28 1 -0.05 0.01 0.00 0.04 0.01 0.05 0.02 -0.11 -0.16 29 1 -0.05 -0.04 -0.01 0.06 0.00 0.06 -0.02 0.04 -0.11 30 1 -0.01 -0.02 -0.01 -0.00 0.06 0.04 0.03 -0.16 -0.03 31 6 0.03 -0.02 0.01 0.03 -0.08 0.05 -0.01 -0.02 -0.09 32 6 0.03 0.04 -0.00 0.02 0.01 0.02 0.01 -0.06 -0.10 33 1 0.01 0.08 -0.01 0.00 0.05 0.02 0.02 -0.08 -0.09 34 6 0.07 -0.02 0.03 0.03 0.03 -0.01 0.01 -0.07 -0.09 35 1 0.08 -0.02 0.03 0.01 0.07 -0.05 0.01 -0.10 -0.08 36 6 0.04 -0.01 -0.00 0.04 -0.02 0.00 0.02 -0.04 -0.09 37 6 -0.06 0.08 -0.10 -0.02 0.08 -0.06 0.07 -0.03 -0.04 38 1 -0.11 0.16 -0.22 -0.10 0.17 -0.13 0.08 -0.06 0.04 39 1 -0.25 0.03 -0.04 -0.15 0.03 -0.01 0.15 0.03 -0.06 40 1 0.03 0.14 -0.21 0.09 0.15 -0.13 0.05 -0.04 -0.04 41 6 -0.13 -0.04 0.06 -0.07 -0.02 0.05 -0.04 0.13 -0.02 42 1 -0.19 -0.06 0.24 -0.10 -0.02 0.15 -0.09 0.22 -0.11 43 1 -0.14 -0.05 0.12 -0.09 -0.03 0.13 -0.01 0.13 0.23 44 1 -0.29 -0.06 -0.09 -0.17 0.01 -0.04 -0.10 0.29 -0.06 45 6 0.07 0.01 -0.02 0.05 -0.01 -0.02 0.02 -0.07 0.12 46 1 0.12 -0.01 -0.10 0.07 -0.03 -0.05 0.04 -0.13 0.25 47 1 0.12 0.08 0.02 0.07 0.03 -0.00 0.08 -0.23 0.19 48 1 0.04 -0.01 -0.01 0.04 -0.03 -0.02 -0.05 0.15 0.22 49 6 0.01 -0.02 0.01 0.01 0.03 -0.00 0.03 0.02 0.01 50 1 0.03 -0.05 0.01 -0.02 0.09 0.01 0.03 0.04 0.02 51 6 -0.03 0.03 -0.01 0.08 -0.07 0.03 0.04 -0.01 0.02 52 1 -0.06 0.06 -0.04 0.11 -0.11 0.08 0.06 -0.02 0.03 53 6 -0.03 0.03 0.04 0.05 -0.08 -0.06 0.00 -0.04 -0.02 54 1 -0.04 0.05 0.07 0.05 -0.12 -0.12 -0.01 -0.06 -0.04 55 6 0.00 -0.01 0.02 -0.01 0.01 -0.03 -0.01 -0.00 -0.01 56 6 0.01 -0.06 0.01 -0.03 0.11 -0.01 -0.00 0.04 0.00 57 1 0.09 -0.04 0.10 -0.05 0.15 -0.14 0.04 0.09 -0.02 58 1 -0.05 -0.03 -0.06 -0.03 0.11 0.09 -0.04 0.07 0.06 59 1 0.04 -0.19 -0.03 -0.06 0.20 0.03 0.01 0.04 -0.01 60 6 -0.01 -0.00 -0.07 -0.00 0.01 0.11 -0.01 -0.00 0.04 61 1 -0.02 0.01 -0.11 -0.01 -0.04 0.21 -0.02 -0.03 0.09 62 1 0.02 0.06 -0.11 -0.03 -0.08 0.15 -0.02 -0.03 0.05 63 1 -0.07 -0.07 -0.10 0.05 0.16 0.16 -0.01 0.06 0.06 64 6 0.04 0.03 -0.03 -0.07 -0.03 0.05 -0.02 -0.00 0.00 65 1 0.07 0.09 -0.08 -0.09 -0.10 0.14 -0.02 -0.01 0.02 66 1 0.11 0.01 -0.02 -0.19 0.01 0.04 -0.03 0.01 0.00 67 1 -0.02 0.06 -0.05 0.01 -0.07 0.08 -0.02 -0.00 0.00 68 6 0.00 -0.01 0.00 -0.00 0.02 -0.00 -0.01 0.03 -0.00 69 6 0.01 -0.00 -0.00 -0.01 0.02 -0.01 -0.01 0.03 -0.00 70 1 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.02 0.04 -0.01 71 6 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 72 1 0.01 0.00 -0.00 -0.02 -0.01 0.00 -0.03 -0.01 0.01 73 6 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 74 1 0.00 0.00 0.00 -0.00 -0.02 0.01 0.02 -0.02 -0.01 75 6 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.03 0.01 -0.00 76 1 -0.00 -0.00 -0.00 0.02 -0.00 -0.01 0.04 0.00 -0.01 77 6 -0.00 -0.01 0.00 0.01 0.02 -0.00 0.02 0.03 0.01 78 1 -0.00 -0.01 -0.00 0.02 0.03 0.00 0.04 0.04 0.01 52 53 54 A A A Frequencies -- 379.3784 391.4098 395.2557 Red. masses -- 4.4266 3.2751 3.1044 Frc consts -- 0.3754 0.2956 0.2857 IR Inten -- 1.8710 1.5488 0.8681 Atom AN X Y Z X Y Z X Y Z 1 28 0.08 -0.05 0.07 -0.04 -0.01 -0.01 -0.02 -0.01 0.01 2 16 -0.02 0.03 -0.05 0.00 0.00 0.01 -0.00 -0.00 -0.01 3 16 0.01 -0.00 0.02 0.01 0.00 0.00 0.02 -0.00 0.01 4 16 -0.03 0.02 -0.00 -0.00 -0.00 -0.01 -0.02 0.02 -0.00 5 16 0.01 0.00 -0.03 0.01 0.00 0.00 0.01 -0.01 -0.02 6 7 -0.11 0.10 -0.03 0.01 0.04 0.04 0.13 0.06 0.02 7 7 -0.05 0.03 -0.05 0.00 0.02 0.04 0.01 0.02 -0.08 8 7 0.03 0.06 -0.07 0.08 0.07 -0.08 -0.07 0.02 0.01 9 7 -0.03 0.03 0.01 0.02 0.03 0.05 -0.01 -0.02 -0.02 10 7 -0.04 -0.02 0.10 0.05 -0.06 -0.06 0.02 -0.04 -0.03 11 7 0.01 0.02 -0.05 0.04 -0.06 -0.01 0.03 -0.03 -0.01 12 5 -0.02 0.02 0.00 0.05 -0.00 -0.01 0.03 0.01 -0.01 13 6 -0.08 0.08 -0.00 -0.01 0.05 0.05 0.10 0.08 -0.06 14 6 -0.06 0.04 -0.08 0.02 0.01 0.05 0.07 0.02 0.07 15 1 -0.06 0.04 -0.10 0.02 0.00 0.05 0.08 -0.00 0.16 16 6 0.01 -0.03 -0.11 0.01 0.00 0.04 -0.02 0.01 0.01 17 1 0.08 -0.07 -0.14 0.02 -0.03 0.04 -0.11 0.00 0.03 18 6 -0.05 0.02 -0.04 0.01 -0.01 0.02 -0.02 0.02 -0.10 19 6 0.01 -0.05 -0.05 0.02 -0.04 0.03 -0.08 -0.07 -0.02 20 1 -0.01 -0.02 -0.04 0.05 -0.04 0.05 0.04 -0.09 0.08 21 1 0.04 -0.10 -0.17 -0.00 -0.07 0.03 -0.18 -0.16 0.02 22 1 0.09 -0.10 0.03 0.03 -0.04 0.04 -0.14 -0.08 -0.06 23 6 0.06 -0.04 0.07 -0.02 0.03 -0.02 0.09 -0.09 0.02 24 1 0.11 -0.08 0.05 -0.05 0.07 0.02 0.18 -0.19 -0.04 25 1 0.18 -0.14 0.04 -0.04 0.08 -0.02 0.20 -0.23 0.02 26 1 0.03 0.03 0.25 0.00 0.02 -0.09 0.03 -0.04 0.26 27 6 -0.06 0.06 0.02 -0.01 -0.07 -0.03 -0.07 0.07 0.08 28 1 -0.08 0.10 0.09 -0.04 -0.08 -0.12 -0.12 0.13 0.14 29 1 -0.04 -0.01 0.06 -0.02 -0.02 -0.05 0.05 -0.05 0.23 30 1 -0.08 0.12 0.01 -0.01 -0.16 0.01 -0.21 0.19 0.12 31 6 0.03 0.06 -0.01 0.06 0.11 -0.01 -0.06 -0.01 -0.02 32 6 0.02 -0.05 -0.06 0.04 0.00 -0.09 -0.04 0.03 0.03 33 1 0.03 -0.10 -0.10 0.04 -0.02 -0.16 -0.04 0.06 0.06 34 6 -0.02 -0.06 0.01 -0.00 -0.03 -0.00 0.01 -0.00 0.02 35 1 -0.05 -0.10 0.03 -0.05 -0.06 0.01 0.05 -0.01 0.03 36 6 -0.04 0.04 0.01 0.00 0.03 0.08 0.01 -0.02 -0.04 37 6 -0.01 -0.05 0.04 -0.08 -0.01 0.01 0.04 0.02 -0.02 38 1 0.05 -0.11 0.06 -0.05 0.01 -0.11 -0.01 0.05 0.02 39 1 0.06 -0.02 0.01 -0.20 -0.06 0.05 0.07 0.03 -0.03 40 1 -0.10 -0.10 0.08 -0.09 -0.01 -0.02 0.09 0.05 -0.01 41 6 0.04 -0.02 -0.04 0.04 -0.08 0.04 -0.03 0.04 -0.01 42 1 0.08 -0.05 -0.06 0.08 -0.14 0.09 -0.06 0.07 -0.01 43 1 0.03 -0.02 -0.16 0.01 -0.08 -0.10 -0.01 0.04 0.09 44 1 0.11 -0.08 0.02 0.08 -0.16 0.07 -0.07 0.08 -0.04 45 6 -0.01 0.06 -0.02 -0.00 0.04 -0.08 0.02 -0.03 0.03 46 1 -0.00 0.06 -0.07 -0.02 0.10 -0.20 0.02 -0.05 0.07 47 1 -0.00 0.09 -0.01 -0.04 0.17 -0.12 0.05 -0.09 0.06 48 1 -0.03 0.01 -0.03 0.03 -0.14 -0.15 -0.02 0.04 0.07 49 6 -0.06 0.04 0.04 0.05 -0.08 -0.04 0.02 -0.05 -0.03 50 1 -0.11 0.10 0.04 0.05 -0.10 -0.05 0.01 -0.06 -0.03 51 6 0.03 -0.11 0.08 0.05 -0.05 -0.06 0.02 -0.04 -0.03 52 1 0.06 -0.20 0.14 0.04 -0.04 -0.07 0.02 -0.04 -0.03 53 6 0.07 -0.07 -0.03 0.05 -0.05 -0.02 0.03 -0.03 -0.01 54 1 0.11 -0.11 -0.09 0.05 -0.04 -0.00 0.04 -0.02 -0.00 55 6 0.01 0.03 -0.04 0.02 -0.04 0.02 0.02 -0.02 0.01 56 6 0.01 0.02 -0.04 -0.09 0.10 0.03 -0.05 0.05 0.02 57 1 -0.08 -0.03 -0.10 -0.04 0.21 -0.12 -0.03 0.11 -0.08 58 1 0.08 -0.02 -0.03 -0.20 0.16 0.10 -0.10 0.08 0.04 59 1 -0.01 0.12 -0.01 -0.15 0.09 0.12 -0.09 0.05 0.07 60 6 0.03 0.02 0.07 -0.07 0.01 0.01 -0.04 0.01 0.01 61 1 0.03 0.00 0.11 -0.14 -0.08 0.07 -0.08 -0.04 0.04 62 1 -0.01 -0.06 0.12 -0.03 0.10 -0.04 -0.01 0.06 -0.02 63 1 0.10 0.10 0.11 -0.18 0.07 -0.00 -0.09 0.04 -0.00 64 6 -0.06 -0.04 0.05 0.01 0.06 0.06 0.01 0.03 0.04 65 1 -0.09 -0.10 0.12 0.07 0.05 0.17 0.04 0.02 0.10 66 1 -0.18 -0.02 0.02 -0.02 0.16 0.08 -0.02 0.08 0.05 67 1 0.02 -0.08 0.10 -0.05 0.09 -0.02 -0.02 0.04 0.00 68 6 -0.00 -0.02 0.01 0.01 0.01 0.01 0.01 -0.00 -0.04 69 6 0.02 -0.01 -0.03 -0.02 -0.01 -0.02 -0.01 -0.00 0.05 70 1 0.03 -0.02 -0.06 -0.04 -0.00 -0.05 -0.03 0.00 0.10 71 6 0.02 0.00 0.01 -0.03 -0.01 0.01 -0.01 -0.01 0.01 72 1 0.02 0.01 0.02 -0.02 -0.00 0.01 -0.01 -0.00 0.02 73 6 0.01 0.01 0.02 -0.04 -0.01 0.01 -0.02 -0.00 -0.05 74 1 0.01 0.02 0.03 -0.04 -0.01 0.03 -0.02 -0.01 -0.10 75 6 0.00 -0.01 -0.03 -0.02 0.01 -0.02 -0.02 0.01 0.04 76 1 -0.01 -0.00 -0.06 -0.01 -0.00 -0.04 -0.01 0.00 0.09 77 6 0.00 -0.02 0.01 -0.02 0.02 0.00 -0.01 0.01 0.01 78 1 -0.00 -0.02 0.02 -0.03 0.01 0.00 -0.02 -0.00 0.03 55 56 57 A A A Frequencies -- 405.9678 410.5867 415.7268 Red. masses -- 2.8310 2.6800 3.9486 Frc consts -- 0.2749 0.2662 0.4021 IR Inten -- 0.0437 0.0249 0.4073 Atom AN X Y Z X Y Z X Y Z 1 28 -0.01 0.00 -0.02 0.02 -0.01 -0.03 0.09 -0.01 -0.02 2 16 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.00 -0.00 -0.00 3 16 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.01 4 16 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.01 0.01 5 16 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.02 0.01 0.00 6 7 0.03 0.01 0.01 -0.01 0.03 0.01 -0.09 -0.01 -0.00 7 7 0.01 0.01 0.00 -0.00 0.02 0.02 -0.03 -0.04 0.01 8 7 -0.01 -0.02 -0.01 -0.05 -0.02 -0.03 -0.14 0.05 0.03 9 7 -0.02 -0.03 0.02 -0.05 -0.05 0.03 -0.03 -0.03 0.00 10 7 -0.01 0.01 0.02 0.00 0.01 0.02 0.04 -0.04 -0.06 11 7 -0.01 0.02 0.00 -0.00 0.00 -0.00 0.04 -0.06 -0.01 12 5 0.00 -0.00 -0.01 -0.02 -0.01 -0.02 -0.05 -0.01 0.01 13 6 0.02 0.02 0.00 -0.01 0.03 0.02 -0.05 -0.06 0.01 14 6 0.02 0.01 0.02 0.01 0.01 0.01 -0.06 -0.02 -0.04 15 1 0.03 -0.00 0.03 0.01 0.01 0.00 -0.07 -0.01 -0.06 16 6 -0.00 0.02 0.02 0.02 -0.00 0.00 0.00 -0.06 -0.04 17 1 -0.02 0.01 0.02 0.03 -0.02 -0.01 0.05 -0.07 -0.05 18 6 0.00 -0.00 -0.01 -0.01 0.00 0.02 -0.02 0.00 0.05 19 6 -0.01 -0.03 0.01 0.02 -0.03 0.02 0.04 0.06 -0.02 20 1 0.05 -0.05 0.04 0.07 -0.06 0.02 -0.06 0.07 -0.12 21 1 -0.05 -0.06 0.04 -0.02 -0.08 0.01 0.13 0.12 -0.08 22 1 -0.02 -0.01 -0.01 0.05 -0.01 0.03 0.11 0.07 0.03 23 6 0.01 -0.00 -0.01 -0.01 0.02 0.01 -0.04 0.03 0.03 24 1 0.01 -0.00 -0.00 -0.02 0.03 0.02 -0.06 0.06 0.05 25 1 0.01 -0.00 -0.01 -0.02 0.03 0.00 -0.06 0.06 0.03 26 1 0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.03 0.03 -0.01 27 6 -0.02 -0.02 0.00 -0.02 -0.03 -0.02 0.05 0.04 -0.03 28 1 -0.05 -0.03 -0.05 -0.04 -0.05 -0.09 0.13 0.01 0.05 29 1 0.01 -0.01 0.03 -0.03 0.01 -0.04 -0.04 0.06 -0.13 30 1 -0.05 -0.05 0.04 -0.02 -0.10 0.00 0.16 0.06 -0.11 31 6 -0.01 -0.02 0.01 -0.04 -0.03 0.00 -0.10 -0.02 -0.01 32 6 -0.03 -0.04 -0.02 -0.08 -0.06 -0.04 -0.08 0.07 0.09 33 1 -0.04 -0.04 -0.05 -0.08 -0.07 -0.07 -0.10 0.13 0.14 34 6 -0.04 -0.05 0.00 -0.08 -0.09 0.01 0.03 -0.01 0.10 35 1 -0.06 -0.04 -0.00 -0.11 -0.08 0.00 0.11 -0.03 0.12 36 6 0.00 -0.01 0.01 -0.01 -0.02 0.02 -0.02 0.00 -0.05 37 6 0.01 0.08 0.02 0.02 0.15 0.04 0.04 0.02 0.01 38 1 -0.10 0.17 0.03 -0.19 0.31 0.08 0.01 0.02 0.09 39 1 0.01 0.04 0.01 0.01 0.09 0.03 0.14 0.03 -0.03 40 1 0.14 0.16 0.03 0.25 0.29 0.04 0.06 0.03 0.06 41 6 0.01 -0.00 0.00 0.02 0.00 0.01 -0.04 0.02 -0.05 42 1 0.01 -0.00 -0.01 0.04 0.01 -0.04 -0.05 0.04 -0.05 43 1 0.00 -0.00 0.01 0.02 0.00 0.02 -0.02 0.03 -0.04 44 1 0.01 0.01 0.01 0.05 0.03 0.04 -0.04 0.02 -0.06 45 6 0.07 0.03 -0.03 0.14 0.06 -0.06 0.01 0.02 0.03 46 1 0.14 -0.00 -0.15 0.28 -0.02 -0.28 0.06 -0.04 0.05 47 1 0.13 0.14 0.03 0.24 0.27 0.05 0.06 -0.00 0.08 48 1 0.02 -0.01 -0.02 0.06 -0.01 -0.04 -0.02 0.12 0.08 49 6 -0.01 0.02 0.01 0.00 0.01 0.02 0.05 -0.07 -0.05 50 1 -0.01 0.03 0.01 -0.00 0.02 0.02 0.06 -0.09 -0.05 51 6 -0.01 0.01 0.02 0.01 -0.00 0.02 0.04 -0.04 -0.06 52 1 -0.01 0.01 0.02 0.01 -0.02 0.03 0.04 -0.03 -0.07 53 6 -0.02 0.01 0.00 0.00 -0.01 0.00 0.03 -0.05 -0.03 54 1 -0.02 0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.04 -0.01 55 6 -0.00 0.02 -0.01 -0.01 0.00 -0.01 0.04 -0.06 0.04 56 6 0.02 -0.02 -0.01 0.01 -0.00 -0.01 -0.08 0.07 0.06 57 1 0.01 -0.05 0.03 0.01 -0.01 0.01 -0.04 0.18 -0.11 58 1 0.04 -0.04 -0.04 0.02 -0.01 -0.00 -0.19 0.13 0.12 59 1 0.03 -0.03 -0.03 0.02 0.00 -0.02 -0.15 0.06 0.16 60 6 0.02 0.01 0.00 0.00 -0.00 0.01 -0.07 -0.02 -0.01 61 1 0.04 0.03 -0.01 0.01 0.00 0.01 -0.15 -0.09 0.01 62 1 0.01 -0.02 0.01 -0.00 -0.03 0.02 -0.02 0.13 -0.08 63 1 0.04 0.00 0.01 0.02 0.01 0.02 -0.19 -0.01 -0.05 64 6 -0.01 -0.02 -0.01 -0.01 -0.00 -0.00 0.05 0.05 0.05 65 1 -0.02 -0.02 -0.03 -0.01 -0.00 -0.00 0.12 0.07 0.11 66 1 -0.01 -0.04 -0.02 -0.02 -0.00 -0.01 0.08 0.14 0.08 67 1 0.02 -0.03 0.02 -0.01 -0.00 0.00 -0.03 0.10 -0.05 68 6 0.00 0.00 -0.04 -0.00 0.01 -0.01 -0.02 0.03 0.00 69 6 0.01 -0.00 -0.16 -0.00 0.02 0.11 -0.00 0.04 -0.05 70 1 0.01 -0.01 -0.35 -0.00 0.02 0.24 0.00 0.04 -0.12 71 6 -0.01 0.01 0.19 0.01 0.00 -0.08 0.00 0.02 0.04 72 1 -0.02 0.02 0.41 0.00 -0.01 -0.17 -0.03 -0.00 0.08 73 6 0.01 -0.00 -0.03 0.02 0.00 -0.02 0.04 -0.00 0.01 74 1 0.01 -0.01 -0.08 0.02 -0.00 -0.03 0.04 -0.02 0.02 75 6 0.01 -0.01 -0.15 0.01 0.01 0.10 0.04 -0.00 -0.04 76 1 0.02 -0.02 -0.34 0.00 0.01 0.21 0.05 -0.00 -0.10 77 6 -0.00 0.01 0.20 0.01 0.00 -0.08 0.03 0.03 0.04 78 1 -0.01 0.02 0.44 0.03 0.01 -0.19 0.06 0.05 0.09 58 59 60 A A A Frequencies -- 425.7923 443.9148 455.4085 Red. masses -- 2.6189 2.9839 3.2795 Frc consts -- 0.2797 0.3464 0.4007 IR Inten -- 0.6175 0.2625 0.5832 Atom AN X Y Z X Y Z X Y Z 1 28 -0.02 -0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 16 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.01 0.00 3 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 4 16 0.00 -0.01 0.00 0.00 0.00 -0.01 0.04 -0.03 0.04 5 16 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.03 0.03 -0.02 6 7 -0.01 0.02 0.07 -0.00 0.00 0.00 -0.00 -0.00 -0.01 7 7 -0.02 -0.07 -0.03 -0.00 -0.00 0.00 -0.06 0.07 0.02 8 7 0.03 0.01 -0.06 0.01 -0.00 -0.00 0.01 0.00 -0.01 9 7 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.06 -0.09 0.06 10 7 0.00 0.01 -0.01 0.05 0.03 0.02 0.00 -0.00 0.00 11 7 -0.00 0.01 0.00 -0.10 -0.06 -0.03 -0.00 -0.00 0.00 12 5 0.01 -0.00 0.02 0.01 0.01 0.00 0.00 -0.00 -0.01 13 6 -0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.05 0.08 0.02 14 6 -0.04 -0.07 0.11 -0.00 -0.00 0.00 0.03 -0.05 -0.03 15 1 -0.04 -0.07 0.19 -0.00 -0.00 0.01 0.07 -0.12 -0.06 16 6 -0.06 -0.11 0.04 -0.00 -0.01 0.00 -0.06 0.07 0.02 17 1 -0.11 -0.11 0.05 -0.00 -0.01 0.00 -0.08 0.07 0.03 18 6 0.02 -0.04 -0.03 0.00 -0.00 0.00 0.08 -0.07 -0.03 19 6 -0.05 0.13 -0.06 0.00 0.01 -0.00 -0.04 0.03 0.01 20 1 -0.26 0.22 -0.14 -0.01 0.01 -0.01 -0.05 0.04 0.03 21 1 0.12 0.34 -0.04 0.01 0.01 -0.00 -0.05 0.12 0.17 22 1 -0.11 0.06 -0.08 0.01 0.01 0.00 -0.19 0.03 -0.10 23 6 0.04 -0.02 -0.04 -0.00 0.00 0.00 0.06 -0.01 -0.11 24 1 0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 0.05 -0.06 25 1 0.04 -0.02 -0.04 -0.01 0.00 0.00 0.04 0.04 -0.12 26 1 0.05 -0.01 -0.05 -0.00 0.00 -0.00 0.11 -0.02 -0.23 27 6 0.13 0.12 0.07 0.01 0.00 -0.00 0.03 -0.09 0.07 28 1 0.22 0.16 0.37 0.01 0.00 0.01 -0.07 -0.03 0.07 29 1 0.06 -0.03 0.07 -0.00 0.00 -0.01 0.11 -0.20 0.19 30 1 0.19 0.36 -0.09 0.01 0.00 -0.01 -0.06 -0.07 0.13 31 6 0.01 0.03 -0.03 0.00 -0.00 0.00 0.05 -0.08 0.06 32 6 -0.00 -0.05 -0.08 0.00 -0.01 -0.01 -0.03 0.06 -0.06 33 1 0.00 -0.08 -0.12 0.00 -0.02 -0.01 -0.07 0.15 -0.12 34 6 -0.04 -0.05 -0.03 -0.01 -0.00 -0.01 0.06 -0.08 0.05 35 1 -0.07 -0.07 -0.03 -0.01 -0.00 -0.01 0.07 -0.09 0.06 36 6 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.06 0.09 -0.06 37 6 0.00 0.03 0.01 0.00 0.00 -0.00 0.02 -0.04 0.02 38 1 -0.05 0.07 0.02 -0.01 0.01 0.00 0.08 -0.10 0.05 39 1 -0.02 0.03 0.01 0.00 0.01 0.00 0.19 -0.09 -0.06 40 1 0.06 0.07 -0.01 0.01 0.01 -0.01 -0.08 -0.12 0.20 41 6 0.02 0.00 0.02 0.00 0.00 0.00 -0.06 -0.01 -0.12 42 1 0.02 0.01 -0.02 -0.00 0.01 -0.00 -0.02 -0.10 -0.02 43 1 0.02 0.00 0.03 0.00 0.00 0.01 -0.12 -0.03 -0.29 44 1 0.03 0.02 0.03 -0.00 0.01 0.00 -0.05 -0.11 -0.12 45 6 0.04 0.00 -0.02 0.00 -0.01 -0.00 -0.02 0.14 0.04 46 1 0.07 -0.01 -0.09 0.01 -0.01 -0.01 0.07 0.04 0.07 47 1 0.06 0.06 0.00 0.01 -0.00 0.00 0.04 0.12 0.10 48 1 0.02 -0.04 -0.02 0.00 -0.01 -0.00 -0.05 0.29 0.10 49 6 0.01 0.01 -0.01 -0.10 -0.07 -0.04 -0.00 -0.00 0.00 50 1 0.02 0.00 -0.01 -0.15 -0.11 -0.06 -0.00 -0.00 0.00 51 6 -0.01 0.02 -0.01 0.07 0.05 0.03 0.00 -0.00 0.00 52 1 -0.02 0.03 -0.02 0.17 0.13 0.07 0.01 0.00 0.01 53 6 -0.01 0.02 0.00 -0.14 -0.08 -0.05 -0.00 -0.00 0.00 54 1 -0.01 0.03 0.01 -0.19 -0.11 -0.06 -0.00 -0.00 0.00 55 6 -0.01 -0.00 0.00 0.13 0.09 0.05 0.00 0.00 -0.00 56 6 0.00 -0.00 0.01 -0.04 -0.04 -0.03 0.00 -0.00 -0.01 57 1 0.01 -0.01 0.02 -0.16 -0.12 -0.07 -0.00 -0.01 -0.01 58 1 0.01 -0.01 0.01 -0.04 -0.06 -0.30 0.00 -0.00 -0.01 59 1 0.01 -0.01 -0.01 -0.19 -0.12 0.16 -0.00 -0.00 -0.00 60 6 0.00 -0.01 -0.01 0.03 0.19 -0.01 0.00 0.01 0.00 61 1 0.02 0.01 -0.01 -0.10 0.08 -0.01 -0.00 0.00 0.01 62 1 0.00 -0.02 -0.01 0.07 0.40 -0.05 -0.00 0.01 0.01 63 1 0.01 -0.03 -0.01 -0.09 0.21 -0.04 0.00 0.02 0.01 64 6 -0.00 0.00 -0.01 0.15 -0.07 0.08 -0.00 -0.00 0.00 65 1 -0.00 0.01 -0.03 0.02 -0.14 -0.01 -0.00 -0.01 0.01 66 1 0.02 -0.00 -0.01 0.09 -0.17 0.04 -0.01 0.00 -0.00 67 1 -0.01 0.00 -0.02 0.32 -0.16 0.20 0.01 -0.01 0.01 68 6 0.00 0.00 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 69 6 -0.00 -0.00 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.02 70 1 -0.00 -0.00 -0.05 -0.01 -0.00 0.02 -0.00 0.00 0.04 71 6 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 72 1 -0.00 -0.00 -0.04 -0.00 0.00 -0.01 0.00 0.00 -0.01 73 6 -0.01 0.00 0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.01 74 1 -0.01 0.00 0.06 -0.01 0.00 0.00 -0.00 0.00 -0.02 75 6 -0.00 0.00 -0.02 -0.01 0.00 0.01 -0.00 0.00 0.01 76 1 0.00 -0.00 -0.04 -0.00 0.00 0.02 -0.00 0.00 0.03 77 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 78 1 0.00 0.00 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 61 62 63 A A A Frequencies -- 463.8513 475.8704 483.6224 Red. masses -- 3.7408 16.4833 22.2710 Frc consts -- 0.4742 2.1992 3.0690 IR Inten -- 2.1750 7.0710 17.8372 Atom AN X Y Z X Y Z X Y Z 1 28 -0.05 0.02 -0.01 -0.03 0.00 0.04 -0.02 -0.02 0.02 2 16 0.01 0.00 0.01 -0.10 0.00 -0.01 0.38 0.01 -0.10 3 16 -0.00 0.01 0.02 0.09 -0.14 -0.31 -0.33 0.10 0.32 4 16 -0.03 0.02 -0.04 0.22 -0.04 0.42 0.18 -0.33 -0.07 5 16 0.03 -0.03 0.02 -0.20 0.20 -0.15 -0.22 0.26 -0.17 6 7 0.04 -0.01 0.02 0.03 -0.01 0.00 0.02 -0.01 0.00 7 7 0.09 -0.10 -0.04 0.07 -0.08 -0.04 0.05 -0.04 -0.00 8 7 0.04 -0.02 -0.01 0.02 0.01 -0.02 0.02 0.03 -0.02 9 7 0.07 -0.10 0.07 0.01 0.02 -0.02 -0.02 0.04 0.00 10 7 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.01 11 7 -0.00 0.00 0.01 -0.00 -0.01 0.02 -0.00 -0.02 0.02 12 5 0.02 -0.01 0.00 0.02 -0.01 -0.01 0.02 0.01 0.00 13 6 0.08 -0.08 -0.02 0.06 -0.06 -0.02 0.03 -0.04 0.01 14 6 -0.02 0.07 0.07 -0.03 0.07 0.05 -0.00 0.05 0.02 15 1 -0.09 0.17 0.13 -0.09 0.16 0.10 -0.04 0.11 0.04 16 6 0.07 -0.08 0.00 0.05 -0.06 -0.01 0.06 -0.02 0.00 17 1 0.06 -0.07 0.00 0.06 -0.06 -0.01 0.07 0.00 0.01 18 6 -0.08 0.07 0.03 -0.08 0.05 0.03 -0.06 0.03 -0.01 19 6 0.03 -0.02 -0.01 0.04 -0.06 -0.01 0.00 -0.07 -0.03 20 1 0.06 -0.05 -0.04 0.08 -0.10 -0.03 0.06 -0.09 0.00 21 1 0.02 -0.13 -0.15 0.02 -0.17 -0.15 -0.04 -0.17 -0.11 22 1 0.18 0.00 0.09 0.19 -0.04 0.09 0.08 -0.07 0.03 23 6 -0.07 0.01 0.11 -0.05 0.00 0.12 -0.00 -0.01 0.07 24 1 0.00 -0.07 0.05 0.03 -0.07 0.08 0.06 -0.05 0.06 25 1 -0.05 -0.05 0.14 0.00 -0.06 0.12 0.07 -0.07 0.04 26 1 -0.13 0.01 0.25 -0.11 0.01 0.26 -0.05 0.01 0.20 27 6 -0.03 0.11 -0.08 -0.04 0.09 -0.07 -0.04 0.07 -0.04 28 1 0.10 0.04 -0.06 0.07 0.02 -0.07 0.03 0.04 -0.03 29 1 -0.10 0.23 -0.19 -0.10 0.20 -0.16 -0.05 0.13 -0.07 30 1 0.06 0.11 -0.14 0.03 0.08 -0.11 -0.03 0.10 -0.06 31 6 0.06 -0.07 0.05 0.01 0.02 -0.01 0.01 0.05 0.01 32 6 -0.02 0.06 -0.09 0.03 -0.01 -0.02 0.01 -0.02 -0.01 33 1 -0.08 0.14 -0.17 0.04 -0.02 -0.01 0.03 -0.06 -0.01 34 6 0.04 -0.08 0.03 0.02 0.00 -0.02 -0.03 0.01 0.01 35 1 0.03 -0.08 0.02 0.00 0.00 -0.03 -0.06 -0.02 0.02 36 6 -0.05 0.08 -0.05 0.01 0.01 0.02 0.03 -0.01 -0.01 37 6 0.01 -0.02 0.01 -0.02 -0.01 -0.01 0.03 -0.01 -0.03 38 1 0.06 -0.07 0.04 0.02 -0.02 -0.05 0.03 -0.01 -0.02 39 1 0.15 -0.05 -0.05 -0.06 -0.01 0.01 0.02 0.02 -0.02 40 1 -0.07 -0.08 0.14 -0.05 -0.03 -0.03 0.04 0.00 -0.06 41 6 -0.06 -0.01 -0.11 0.01 -0.01 0.03 -0.01 0.01 0.01 42 1 -0.01 -0.10 -0.01 0.02 -0.02 0.03 -0.02 0.01 0.03 43 1 -0.12 -0.03 -0.25 0.01 -0.01 0.01 -0.00 0.00 0.07 44 1 -0.05 -0.09 -0.11 0.01 -0.02 0.03 -0.04 0.03 -0.03 45 6 -0.01 0.12 0.03 -0.01 0.00 -0.01 -0.01 -0.04 0.00 46 1 0.08 0.03 0.05 -0.04 0.03 -0.01 -0.06 0.00 0.03 47 1 0.05 0.13 0.08 -0.03 0.00 -0.03 -0.02 -0.11 -0.01 48 1 -0.03 0.26 0.08 0.00 -0.04 -0.02 -0.02 -0.06 0.01 49 6 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.00 -0.04 0.00 50 1 0.01 -0.01 0.00 0.03 -0.04 0.01 0.01 -0.06 -0.00 51 6 -0.01 0.01 -0.00 -0.00 0.01 0.00 -0.02 0.01 -0.01 52 1 -0.01 0.02 -0.01 -0.01 0.03 -0.01 -0.03 0.02 -0.03 53 6 -0.01 0.01 0.01 -0.01 0.00 0.02 -0.01 0.01 0.03 54 1 -0.01 0.01 0.02 -0.03 0.01 0.04 -0.02 0.02 0.05 55 6 -0.01 0.01 -0.01 0.01 0.02 -0.03 0.01 0.01 -0.03 56 6 0.01 -0.00 -0.02 0.01 -0.00 -0.04 0.02 0.01 -0.04 57 1 0.01 -0.02 0.01 0.01 -0.02 -0.01 -0.00 -0.02 -0.03 58 1 0.02 -0.01 -0.03 0.01 -0.01 -0.08 0.06 -0.01 -0.03 59 1 0.02 -0.00 -0.03 0.01 -0.03 -0.05 0.03 0.04 -0.05 60 6 0.01 0.01 0.00 0.01 0.02 0.01 0.00 0.01 0.01 61 1 0.02 0.01 0.01 -0.00 0.00 0.03 -0.01 -0.01 0.03 62 1 -0.00 -0.01 0.02 -0.00 0.01 0.03 -0.01 -0.00 0.04 63 1 0.03 0.02 0.01 0.03 0.06 0.03 0.03 0.06 0.03 64 6 -0.01 -0.00 -0.01 -0.02 -0.00 -0.00 -0.02 0.00 -0.01 65 1 -0.02 -0.01 -0.01 -0.02 -0.02 0.03 -0.01 -0.01 0.03 66 1 -0.03 -0.02 -0.01 -0.07 0.00 -0.01 -0.06 0.02 -0.01 67 1 -0.00 -0.01 0.01 -0.00 -0.01 0.03 -0.01 -0.00 0.00 68 6 0.01 -0.00 0.01 0.01 -0.00 -0.03 0.01 -0.00 0.01 69 6 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 70 1 -0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 71 6 -0.00 -0.01 -0.00 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 72 1 0.01 -0.00 -0.01 -0.00 0.00 0.04 0.00 -0.00 -0.01 73 6 -0.01 -0.00 0.00 -0.01 -0.00 -0.02 -0.01 -0.00 0.01 74 1 -0.01 0.00 0.00 -0.01 -0.00 -0.03 -0.01 0.00 0.01 75 6 -0.01 0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 76 1 -0.00 0.00 -0.00 -0.00 0.00 0.03 -0.00 0.00 -0.02 77 6 -0.01 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 78 1 -0.01 -0.01 -0.01 -0.01 0.00 0.02 -0.01 -0.00 0.00 64 65 66 A A A Frequencies -- 487.5091 495.4711 507.3789 Red. masses -- 3.1496 3.5366 3.5756 Frc consts -- 0.4410 0.5115 0.5423 IR Inten -- 0.8662 7.2278 1.1558 Atom AN X Y Z X Y Z X Y Z 1 28 -0.01 0.00 -0.00 0.01 -0.00 -0.02 -0.00 0.01 -0.00 2 16 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.02 0.00 -0.01 3 16 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.02 -0.00 -0.01 4 16 0.01 -0.00 0.02 -0.00 0.01 0.01 -0.01 0.01 0.00 5 16 -0.01 0.01 -0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 6 7 0.00 -0.03 -0.01 -0.01 -0.03 -0.01 -0.04 -0.05 0.02 7 7 0.03 0.01 0.02 0.02 0.03 0.03 0.04 0.01 0.12 8 7 0.03 -0.00 -0.01 0.00 0.03 0.00 -0.06 -0.04 -0.01 9 7 -0.01 -0.01 0.01 -0.04 0.01 0.04 0.04 -0.04 -0.11 10 7 -0.03 0.04 0.04 0.03 -0.02 -0.05 0.01 -0.00 -0.02 11 7 -0.01 0.08 -0.10 0.01 -0.05 0.06 -0.00 -0.02 0.01 12 5 -0.02 0.01 0.05 0.01 -0.00 0.06 -0.07 -0.05 -0.00 13 6 0.01 -0.03 0.02 0.00 -0.02 0.02 -0.02 -0.05 0.12 14 6 0.03 0.01 -0.02 0.03 0.00 -0.04 0.02 0.01 -0.02 15 1 0.01 0.03 -0.06 0.03 0.01 -0.08 0.01 0.05 -0.11 16 6 0.04 0.04 0.01 0.04 0.05 0.01 0.10 0.05 0.07 17 1 0.06 0.07 0.02 0.07 0.08 0.02 0.19 0.13 0.07 18 6 -0.01 0.02 -0.04 -0.00 0.01 -0.04 -0.06 -0.04 -0.08 19 6 -0.03 -0.04 -0.01 -0.03 -0.03 -0.01 -0.10 -0.07 -0.09 20 1 0.03 -0.03 0.06 0.03 -0.03 0.07 -0.07 -0.05 -0.01 21 1 -0.08 -0.10 -0.02 -0.09 -0.09 -0.00 -0.13 -0.11 -0.09 22 1 -0.04 -0.06 -0.02 -0.06 -0.06 -0.03 -0.14 -0.13 -0.09 23 6 0.02 -0.01 -0.01 0.03 -0.01 -0.03 0.06 -0.01 -0.03 24 1 0.05 -0.03 -0.01 0.05 -0.02 -0.02 0.06 0.06 0.07 25 1 0.06 -0.04 -0.03 0.06 -0.03 -0.04 0.21 -0.03 -0.15 26 1 0.01 0.00 0.05 0.02 -0.00 0.02 0.08 0.06 0.05 27 6 -0.03 0.03 -0.01 -0.03 0.02 -0.01 -0.02 0.08 -0.01 28 1 -0.03 0.03 -0.01 -0.05 0.03 -0.01 0.10 0.04 0.10 29 1 0.01 0.03 0.03 0.01 0.00 0.04 0.06 0.08 0.06 30 1 -0.08 0.06 0.01 -0.08 0.05 0.02 -0.09 0.27 -0.04 31 6 0.02 -0.01 0.01 -0.01 0.04 0.03 -0.04 -0.08 -0.10 32 6 -0.00 -0.03 -0.03 -0.04 -0.00 -0.01 0.03 0.03 0.03 33 1 0.00 -0.05 -0.06 -0.04 -0.02 -0.04 0.02 0.09 0.11 34 6 -0.03 -0.02 -0.01 -0.06 -0.02 0.04 0.12 0.01 -0.07 35 1 -0.06 -0.02 -0.02 -0.09 -0.05 0.06 0.23 0.07 -0.09 36 6 -0.00 -0.01 -0.01 0.01 -0.02 -0.04 -0.07 -0.00 0.07 37 6 0.01 0.01 -0.00 0.05 0.02 -0.03 -0.12 -0.02 0.10 38 1 -0.01 0.02 0.02 -0.01 0.05 0.04 -0.07 -0.03 0.03 39 1 0.04 0.01 -0.01 0.10 0.04 -0.04 -0.17 -0.05 0.11 40 1 0.03 0.02 0.01 0.11 0.06 -0.03 -0.17 -0.05 0.10 41 6 -0.01 0.00 -0.02 -0.03 0.01 -0.03 0.05 -0.01 0.04 42 1 -0.01 0.01 -0.02 -0.05 0.02 -0.00 0.08 0.02 -0.09 43 1 -0.01 0.00 -0.00 -0.02 0.01 0.04 0.10 0.02 -0.04 44 1 -0.01 0.01 -0.02 -0.07 0.04 -0.07 0.19 -0.04 0.18 45 6 0.01 -0.00 0.00 0.01 -0.04 0.00 0.01 0.07 -0.01 46 1 0.02 -0.02 0.00 -0.00 -0.03 0.03 0.11 -0.01 -0.10 47 1 0.02 -0.01 0.02 0.03 -0.11 0.02 -0.01 0.27 -0.03 48 1 -0.00 0.02 0.01 -0.02 -0.01 0.03 0.08 0.03 -0.06 49 6 -0.06 0.12 -0.05 0.04 -0.08 0.01 0.03 -0.01 0.00 50 1 -0.12 0.21 -0.04 0.07 -0.15 -0.00 0.05 -0.02 0.01 51 6 0.02 -0.03 0.01 -0.02 0.03 -0.03 0.02 0.03 -0.01 52 1 0.05 -0.10 0.06 -0.05 0.09 -0.07 0.02 0.05 -0.02 53 6 0.04 0.01 -0.12 -0.03 0.01 0.07 -0.02 -0.00 0.01 54 1 0.11 -0.05 -0.21 -0.07 0.06 0.14 -0.05 0.00 0.02 55 6 -0.02 -0.03 0.13 0.02 0.02 -0.07 0.01 0.00 -0.01 56 6 -0.06 -0.03 0.19 0.03 0.02 -0.10 0.01 0.01 -0.02 57 1 -0.05 0.02 0.10 0.03 -0.01 -0.06 0.01 0.00 -0.01 58 1 -0.12 -0.00 0.22 0.06 0.00 -0.12 0.01 0.00 -0.03 59 1 -0.11 -0.02 0.24 0.05 0.01 -0.13 0.01 -0.00 -0.03 60 6 -0.02 -0.07 -0.05 0.01 0.04 0.03 0.00 0.01 0.00 61 1 0.05 0.04 -0.15 -0.04 -0.03 0.08 -0.01 -0.01 0.02 62 1 0.06 0.02 -0.16 -0.03 -0.00 0.09 -0.01 0.01 0.02 63 1 -0.13 -0.29 -0.14 0.07 0.16 0.07 0.01 0.04 0.02 64 6 0.10 -0.00 0.00 -0.05 0.00 -0.00 -0.01 -0.00 -0.00 65 1 0.03 0.02 -0.16 -0.01 -0.01 0.09 0.00 -0.00 0.02 66 1 0.34 -0.01 0.06 -0.19 0.00 -0.03 -0.04 -0.00 -0.01 67 1 0.09 0.01 -0.13 -0.05 -0.00 0.07 -0.01 -0.00 0.02 68 6 -0.01 -0.00 0.13 0.00 0.02 0.27 -0.04 0.01 -0.00 69 6 0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.00 0.04 -0.00 70 1 0.02 -0.02 -0.10 -0.01 -0.01 -0.23 0.02 0.03 -0.01 71 6 0.01 0.00 -0.05 -0.00 -0.01 -0.10 0.00 0.02 -0.00 72 1 0.02 -0.00 -0.15 0.01 -0.02 -0.33 -0.03 -0.01 -0.00 73 6 0.00 0.01 0.08 -0.02 0.01 0.17 0.05 -0.00 0.00 74 1 0.00 0.02 0.15 -0.03 0.01 0.29 0.05 -0.01 0.00 75 6 -0.00 -0.01 -0.06 -0.00 0.00 -0.13 0.03 -0.01 0.00 76 1 -0.01 -0.01 -0.16 0.02 -0.01 -0.36 0.01 -0.01 -0.00 77 6 -0.00 -0.01 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 78 1 0.00 -0.02 -0.08 -0.00 0.00 -0.16 0.05 0.03 0.00 67 68 69 A A A Frequencies -- 515.6887 524.2700 587.1859 Red. masses -- 24.4509 3.5405 3.1250 Frc consts -- 3.8311 0.5734 0.6348 IR Inten -- 3.2683 0.0490 3.6083 Atom AN X Y Z X Y Z X Y Z 1 28 0.01 0.01 0.00 0.01 -0.00 -0.04 0.00 -0.00 -0.00 2 16 -0.44 -0.03 0.12 -0.04 -0.00 0.01 0.00 0.00 -0.00 3 16 0.44 0.20 0.22 0.03 0.01 0.00 -0.00 -0.00 0.00 4 16 0.11 -0.33 -0.25 0.00 -0.01 -0.01 -0.00 0.00 0.00 5 16 -0.16 0.16 -0.09 -0.00 0.00 0.00 0.00 0.00 -0.00 6 7 0.02 -0.01 -0.00 -0.05 -0.04 0.01 -0.00 0.00 -0.00 7 7 0.01 -0.00 -0.02 0.02 -0.01 0.13 -0.01 0.01 0.01 8 7 -0.02 -0.04 0.01 0.05 0.03 0.00 -0.01 -0.00 0.01 9 7 0.03 -0.05 -0.05 -0.03 0.05 0.11 -0.01 0.01 -0.01 10 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.07 -0.07 -0.05 11 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.03 12 5 -0.01 -0.02 0.01 0.00 -0.00 -0.02 0.05 -0.05 -0.00 13 6 0.02 -0.00 -0.02 -0.04 -0.05 0.12 -0.01 0.01 0.01 14 6 0.01 0.01 0.00 -0.00 0.02 -0.03 -0.01 0.02 -0.01 15 1 -0.00 0.03 0.02 -0.02 0.06 -0.12 -0.01 0.02 -0.01 16 6 0.00 0.00 -0.01 0.10 0.03 0.06 0.01 -0.01 -0.01 17 1 -0.01 0.00 -0.01 0.21 0.11 0.05 0.03 -0.01 -0.02 18 6 -0.00 0.02 0.00 -0.07 -0.08 -0.03 -0.01 -0.02 0.01 19 6 0.02 -0.02 0.02 -0.10 -0.06 -0.10 -0.01 -0.00 -0.01 20 1 0.06 -0.03 0.03 -0.11 -0.05 -0.10 -0.02 -0.01 -0.03 21 1 -0.01 -0.05 0.00 -0.09 -0.05 -0.10 0.00 0.01 -0.01 22 1 0.04 -0.01 0.03 -0.11 -0.08 -0.10 -0.00 0.00 -0.01 23 6 -0.00 -0.01 0.02 0.03 0.01 -0.01 -0.00 0.00 0.01 24 1 0.03 -0.05 -0.01 -0.00 0.12 0.14 -0.02 0.02 0.03 25 1 -0.01 -0.02 0.04 0.17 0.01 -0.14 0.01 0.01 -0.01 26 1 -0.03 -0.02 0.05 0.08 0.08 0.02 0.01 0.01 -0.01 27 6 -0.02 0.01 -0.01 0.01 0.05 0.00 0.01 -0.01 0.01 28 1 -0.04 0.01 -0.04 0.17 -0.01 0.12 0.02 -0.01 0.01 29 1 -0.03 0.01 -0.02 0.06 0.10 0.02 0.01 -0.00 0.00 30 1 -0.02 -0.03 0.00 -0.03 0.24 -0.05 0.01 0.00 -0.00 31 6 -0.02 -0.06 -0.05 0.03 0.08 0.09 -0.02 0.02 -0.01 32 6 0.00 0.02 0.00 -0.01 -0.02 -0.02 -0.02 0.03 0.00 33 1 -0.02 0.08 0.03 -0.01 -0.08 -0.09 -0.03 0.06 0.01 34 6 0.07 -0.01 -0.04 -0.10 -0.00 0.07 0.02 -0.01 0.02 35 1 0.13 0.04 -0.06 -0.21 -0.06 0.08 0.04 -0.02 0.03 36 6 -0.05 -0.01 0.03 0.09 0.04 -0.04 -0.00 -0.01 0.00 37 6 -0.06 0.01 0.06 0.11 0.01 -0.09 -0.00 0.00 0.00 38 1 -0.06 0.01 0.04 0.11 0.00 -0.08 -0.01 0.00 0.01 39 1 -0.07 -0.02 0.05 0.12 0.02 -0.10 -0.00 0.00 0.00 40 1 -0.07 0.00 0.08 0.11 0.00 -0.10 0.00 0.00 -0.00 41 6 0.02 -0.00 0.00 -0.03 -0.01 -0.01 -0.00 0.00 0.00 42 1 0.03 0.02 -0.08 -0.04 -0.07 0.16 -0.00 0.01 -0.01 43 1 0.04 0.01 -0.05 -0.09 -0.04 0.02 0.01 0.00 0.01 44 1 0.09 -0.02 0.08 -0.16 -0.00 -0.14 0.01 0.00 0.01 45 6 0.01 0.04 -0.00 -0.02 -0.03 0.01 0.00 -0.01 -0.00 46 1 0.10 -0.03 -0.05 -0.16 0.08 0.08 0.00 -0.00 -0.00 47 1 0.02 0.17 0.00 -0.03 -0.23 0.00 0.00 -0.00 -0.00 48 1 0.05 0.05 -0.02 -0.08 -0.05 0.03 0.00 -0.01 -0.00 49 6 0.01 0.01 0.00 0.00 -0.00 -0.00 0.05 -0.06 -0.05 50 1 0.03 0.02 0.01 0.00 -0.00 -0.00 0.10 -0.14 -0.06 51 6 0.01 0.01 0.00 -0.00 0.00 -0.00 0.06 -0.08 -0.04 52 1 0.01 0.02 0.00 -0.00 0.00 -0.00 0.06 -0.05 -0.06 53 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.08 0.01 54 1 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.09 -0.10 -0.03 55 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.15 0.18 0.08 56 6 0.01 0.01 0.01 0.00 0.00 -0.00 -0.04 -0.03 0.14 57 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.06 -0.19 0.43 58 1 0.02 -0.01 0.02 -0.00 0.00 0.00 0.08 -0.10 -0.01 59 1 0.01 0.03 -0.00 0.00 0.00 -0.00 0.07 -0.12 -0.01 60 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.07 0.14 -0.00 61 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.29 0.35 -0.05 62 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.09 -0.04 -0.05 63 1 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.11 -0.03 -0.04 64 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.13 0.01 -0.09 65 1 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.33 -0.06 -0.31 66 1 0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.10 -0.08 67 1 0.00 0.00 -0.02 -0.00 0.00 -0.00 0.04 -0.08 -0.06 68 6 -0.01 0.01 0.09 0.00 -0.01 -0.13 0.03 0.02 0.00 69 6 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 70 1 0.00 0.00 -0.08 -0.00 0.01 0.11 -0.04 0.01 -0.01 71 6 0.00 0.00 -0.04 -0.00 0.00 0.05 -0.00 -0.03 -0.00 72 1 -0.00 -0.01 -0.12 -0.01 0.01 0.18 0.01 -0.01 -0.01 73 6 0.01 0.00 0.06 0.01 -0.00 -0.08 -0.04 -0.01 0.00 74 1 0.00 0.00 0.09 0.01 -0.00 -0.12 -0.04 -0.01 -0.00 75 6 0.01 -0.00 -0.04 -0.00 0.00 0.06 -0.01 0.02 -0.00 76 1 0.01 -0.01 -0.13 -0.01 0.01 0.19 0.04 -0.00 -0.01 77 6 0.00 0.00 0.01 0.00 -0.00 -0.02 -0.00 0.04 -0.00 78 1 0.01 0.01 -0.05 -0.00 -0.00 0.07 -0.02 0.03 -0.01 70 71 72 A A A Frequencies -- 591.9577 603.2141 620.3682 Red. masses -- 3.1900 3.4101 6.2911 Frc consts -- 0.6586 0.7311 1.4265 IR Inten -- 9.7158 3.5069 1.1737 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 0.03 -0.08 -0.07 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 -0.01 8 7 -0.06 -0.04 -0.02 0.08 0.05 0.01 0.00 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 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 5 -0.08 -0.06 0.00 0.02 0.00 0.05 0.01 -0.04 0.00 13 6 -0.03 -0.04 0.01 -0.06 -0.08 0.03 -0.00 0.02 -0.00 14 6 -0.05 -0.03 0.05 -0.08 -0.03 0.02 -0.00 0.01 0.00 15 1 -0.05 -0.02 0.04 -0.09 -0.01 -0.03 -0.00 0.02 0.01 16 6 -0.01 -0.05 0.04 0.02 -0.06 0.05 0.00 -0.00 -0.01 17 1 -0.04 -0.11 0.03 0.05 -0.13 0.02 -0.00 -0.00 -0.01 18 6 0.08 0.13 -0.07 0.08 0.13 -0.08 -0.00 -0.01 0.01 19 6 0.07 0.04 0.08 0.06 0.03 0.07 -0.00 -0.00 -0.00 20 1 0.19 0.07 0.26 0.19 0.07 0.27 -0.01 -0.00 -0.02 21 1 -0.04 -0.08 0.08 -0.06 -0.09 0.08 0.00 0.01 -0.00 22 1 -0.01 -0.04 0.06 -0.02 -0.06 0.05 0.00 0.00 -0.00 23 6 0.06 -0.03 -0.08 0.07 -0.03 -0.10 -0.00 0.00 0.01 24 1 0.15 -0.17 -0.22 0.16 -0.16 -0.22 -0.01 0.01 0.01 25 1 -0.02 -0.07 0.02 0.02 -0.07 -0.02 -0.00 0.00 0.00 26 1 -0.02 -0.08 -0.00 0.00 -0.07 -0.02 0.00 0.00 -0.00 27 6 -0.07 0.06 -0.04 -0.07 0.07 -0.04 0.01 -0.01 0.00 28 1 -0.24 0.15 -0.09 -0.24 0.17 -0.08 0.01 -0.01 0.01 29 1 -0.05 -0.05 0.02 -0.05 -0.05 0.03 0.00 -0.00 -0.00 30 1 -0.09 -0.05 0.03 -0.11 -0.01 0.02 0.01 -0.00 0.00 31 6 -0.04 -0.03 -0.01 0.06 0.07 0.01 -0.00 0.01 0.00 32 6 -0.05 -0.03 -0.03 0.06 0.04 -0.00 0.00 0.01 -0.00 33 1 -0.06 -0.02 -0.01 0.06 0.02 -0.06 0.01 0.00 0.01 34 6 -0.02 -0.05 -0.02 0.01 0.04 0.05 0.00 0.01 0.01 35 1 -0.06 -0.08 -0.01 0.01 0.07 0.03 -0.00 0.00 0.01 36 6 0.12 0.12 0.04 -0.11 -0.11 -0.05 -0.01 -0.01 -0.00 37 6 0.08 -0.01 -0.08 -0.07 0.00 0.06 -0.00 0.00 0.00 38 1 0.22 -0.05 -0.25 -0.21 0.06 0.24 -0.02 0.00 0.02 39 1 -0.04 -0.06 -0.04 0.05 0.06 0.03 0.01 0.01 0.00 40 1 -0.05 -0.09 -0.08 0.07 0.09 0.07 0.01 0.01 0.00 41 6 0.04 -0.02 0.09 -0.05 0.02 -0.10 -0.00 0.00 -0.01 42 1 0.08 -0.14 0.28 -0.09 0.12 -0.25 -0.01 0.01 -0.02 43 1 -0.05 -0.06 0.01 0.03 0.05 -0.02 0.00 0.00 -0.00 44 1 -0.04 -0.07 0.01 0.02 0.07 -0.03 -0.00 0.00 -0.01 45 6 -0.05 0.09 0.01 0.05 -0.10 -0.01 0.00 -0.01 -0.00 46 1 -0.21 0.25 0.02 0.18 -0.23 -0.01 0.01 -0.02 -0.00 47 1 -0.10 -0.04 -0.03 0.09 0.00 0.03 0.01 -0.00 0.00 48 1 -0.07 -0.03 -0.01 0.06 0.01 0.01 0.00 -0.00 0.00 49 6 0.04 0.01 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.00 50 1 0.08 0.01 0.01 -0.01 -0.03 -0.02 0.01 0.04 0.01 51 6 0.04 0.02 0.00 -0.01 0.00 -0.02 -0.00 0.02 0.01 52 1 0.06 0.05 0.00 -0.03 0.01 -0.03 0.01 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 -0.03 -0.02 -0.01 -0.00 0.01 0.01 -0.01 0.01 -0.00 55 6 -0.01 0.02 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 0.04 -0.00 -0.00 0.01 0.00 0.01 -0.03 58 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 59 1 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 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 0.03 0.03 -0.00 0.00 0.01 -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 -0.03 -0.00 -0.03 -0.00 -0.00 -0.00 0.02 0.00 0.02 66 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 67 1 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 68 6 -0.08 0.00 -0.00 0.02 -0.00 -0.06 -0.02 0.13 -0.01 69 6 -0.01 0.07 -0.00 0.00 -0.01 -0.03 0.21 0.24 -0.00 70 1 0.04 0.04 0.00 -0.01 -0.00 0.05 0.05 0.30 -0.00 71 6 0.00 0.04 -0.00 -0.00 -0.01 0.04 0.27 -0.21 0.02 72 1 -0.07 -0.01 0.00 0.01 0.01 0.14 0.11 -0.32 0.02 73 6 0.08 0.00 0.00 -0.02 -0.00 -0.05 0.01 -0.14 0.01 74 1 0.08 0.00 0.00 -0.02 -0.00 -0.04 -0.04 0.30 -0.01 75 6 0.01 -0.05 0.00 -0.00 0.01 0.04 -0.22 -0.26 0.00 76 1 -0.04 -0.02 0.00 0.01 0.01 0.15 -0.04 -0.34 0.01 77 6 -0.00 -0.03 -0.00 0.00 0.01 -0.03 -0.25 0.19 -0.02 78 1 0.06 0.02 -0.00 -0.01 0.00 0.04 -0.11 0.29 -0.02 73 74 75 A A A Frequencies -- 638.2455 647.0444 653.2362 Red. masses -- 5.2058 4.7515 4.5502 Frc consts -- 1.2494 1.1721 1.1440 IR Inten -- 10.7645 3.9926 3.1063 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 -0.03 0.10 0.04 -0.04 0.04 0.02 0.13 -0.12 -0.06 7 7 0.09 -0.11 -0.09 0.04 -0.05 -0.03 -0.13 0.16 0.06 8 7 0.07 0.03 -0.01 0.10 -0.15 0.11 0.04 -0.02 0.01 9 7 0.01 -0.01 0.07 -0.12 0.20 -0.15 -0.02 0.04 0.01 10 7 -0.08 -0.07 -0.06 -0.06 -0.03 -0.01 -0.15 -0.10 -0.06 11 7 -0.01 -0.04 0.01 -0.01 0.01 -0.01 -0.06 -0.04 -0.03 12 5 -0.15 0.02 0.00 0.02 -0.03 0.03 -0.03 -0.04 -0.04 13 6 0.03 0.01 -0.02 -0.01 -0.02 0.00 0.03 0.04 -0.03 14 6 0.12 -0.11 -0.05 0.03 -0.05 -0.04 -0.08 0.18 0.09 15 1 0.17 -0.19 -0.06 0.06 -0.09 -0.08 -0.16 0.29 0.18 16 6 -0.08 0.13 0.04 -0.03 0.06 0.02 0.10 -0.16 -0.10 17 1 -0.21 0.26 0.12 -0.06 0.12 0.04 0.20 -0.32 -0.18 18 6 -0.02 -0.01 0.02 -0.00 0.01 0.00 -0.01 -0.04 0.01 19 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 20 1 -0.02 -0.02 -0.05 0.01 -0.00 0.00 -0.06 -0.01 -0.05 21 1 0.01 0.00 -0.03 -0.00 -0.01 -0.01 0.01 0.04 0.01 22 1 0.04 0.02 0.01 0.01 0.00 0.01 -0.04 0.00 -0.04 23 6 -0.03 0.01 0.04 -0.00 0.00 0.01 -0.00 0.00 -0.00 24 1 -0.01 -0.02 0.01 0.01 -0.02 -0.01 -0.07 0.09 0.08 25 1 -0.05 -0.01 0.07 -0.01 -0.01 0.02 0.04 0.04 -0.06 26 1 -0.06 -0.00 0.07 -0.02 -0.01 0.03 0.06 0.03 -0.08 27 6 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 28 1 0.07 -0.05 -0.02 0.01 -0.01 -0.02 0.00 -0.00 0.06 29 1 -0.00 0.07 -0.03 -0.01 0.03 -0.01 0.03 -0.11 0.04 30 1 0.01 0.01 -0.02 -0.01 0.01 -0.01 0.04 -0.05 0.03 31 6 0.05 0.08 0.01 0.00 0.02 -0.00 0.01 0.04 0.01 32 6 0.08 0.00 -0.01 -0.12 0.20 -0.16 0.01 0.05 -0.02 33 1 0.08 -0.03 -0.05 -0.18 0.31 -0.25 -0.00 0.08 -0.03 34 6 -0.02 0.06 0.02 0.11 -0.20 0.15 0.02 -0.00 0.05 35 1 -0.08 0.09 -0.01 0.23 -0.41 0.31 0.01 -0.02 0.06 36 6 -0.05 -0.05 -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 0.01 -0.01 -0.00 0.01 38 1 -0.10 0.02 0.12 -0.02 0.02 -0.00 -0.05 0.01 0.05 39 1 0.04 0.03 0.00 -0.05 0.01 0.03 0.01 0.01 0.01 40 1 0.03 0.04 0.04 0.02 0.02 -0.04 0.02 0.02 0.01 41 6 -0.03 0.01 -0.06 0.01 -0.00 0.03 -0.01 0.00 -0.02 42 1 -0.04 0.04 -0.10 -0.03 0.08 -0.06 -0.02 0.03 -0.05 43 1 -0.02 0.02 -0.04 0.10 0.03 0.11 0.01 0.01 0.00 44 1 -0.02 0.03 -0.05 0.06 0.04 0.08 -0.00 0.02 -0.01 45 6 0.02 -0.05 -0.01 0.02 -0.04 -0.01 0.01 -0.03 -0.00 46 1 0.08 -0.12 0.01 -0.05 0.05 -0.06 0.02 -0.04 -0.01 47 1 0.04 -0.02 0.01 0.00 -0.08 -0.02 0.02 -0.03 -0.00 48 1 0.03 0.01 0.01 -0.02 -0.15 -0.02 0.01 -0.03 -0.00 49 6 0.09 0.01 0.03 0.02 0.04 0.02 0.10 0.07 0.04 50 1 0.25 0.05 0.08 0.08 0.11 0.05 0.32 0.22 0.14 51 6 0.11 0.03 0.01 0.02 0.04 0.03 0.09 0.06 0.04 52 1 0.21 0.09 0.05 0.08 0.08 0.05 0.22 0.15 0.09 53 6 -0.02 -0.06 -0.00 -0.03 0.01 -0.01 -0.02 -0.01 -0.01 54 1 -0.03 -0.06 0.00 -0.02 0.01 -0.01 0.01 0.02 0.00 55 6 -0.02 0.03 0.01 0.01 -0.01 -0.00 0.01 -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 0.01 -0.01 59 1 0.01 -0.03 -0.00 -0.00 0.01 0.00 -0.01 -0.01 0.01 60 6 0.01 0.03 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 61 1 0.04 0.05 0.00 -0.02 -0.03 0.00 -0.02 -0.01 -0.00 62 1 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.02 0.01 63 1 0.02 0.02 -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 0.01 0.01 -0.00 0.00 65 1 -0.05 -0.01 -0.04 0.03 0.00 0.02 -0.00 -0.01 -0.01 66 1 -0.02 -0.01 -0.02 0.01 0.00 0.01 0.02 -0.01 0.00 67 1 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 0.00 68 6 -0.19 -0.03 -0.01 0.03 0.00 -0.00 -0.07 -0.01 0.01 69 6 -0.04 0.12 -0.01 0.01 -0.02 -0.00 -0.03 0.04 0.01 70 1 0.13 0.05 0.02 -0.02 -0.01 0.01 0.04 0.01 -0.02 71 6 -0.02 0.13 -0.01 0.00 -0.02 0.01 -0.02 0.06 -0.02 72 1 -0.19 0.01 0.01 0.03 0.00 0.04 -0.08 0.01 -0.07 73 6 0.19 0.02 0.00 -0.02 -0.00 -0.02 0.07 0.01 0.03 74 1 0.19 0.03 0.01 -0.02 -0.01 -0.02 0.07 0.00 0.01 75 6 0.00 -0.14 0.01 0.00 0.02 0.02 0.01 -0.05 -0.02 76 1 -0.20 -0.05 0.02 0.03 0.01 0.05 -0.08 -0.01 -0.07 77 6 -0.02 -0.16 0.00 0.01 0.02 -0.02 -0.00 -0.07 0.02 78 1 0.12 -0.06 0.01 -0.02 0.00 -0.01 0.04 -0.04 -0.00 76 77 78 A A A Frequencies -- 658.8889 671.4646 679.4995 Red. masses -- 3.6753 4.8104 5.1184 Frc consts -- 0.9401 1.2778 1.3924 IR Inten -- 39.2976 19.4745 8.7694 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 0.01 -0.00 -0.02 2 16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 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 -0.00 0.01 6 7 0.03 -0.02 -0.01 0.06 -0.06 -0.03 0.08 -0.17 -0.07 7 7 -0.03 0.04 0.01 -0.02 0.02 -0.00 0.12 -0.16 -0.08 8 7 0.02 -0.01 0.01 0.03 0.00 -0.00 -0.07 0.12 -0.10 9 7 -0.01 0.02 -0.01 -0.05 0.10 -0.06 -0.05 0.09 -0.06 10 7 0.04 0.03 0.01 0.24 0.16 0.09 -0.06 -0.05 -0.03 11 7 0.28 0.18 0.12 -0.07 -0.05 -0.02 0.02 0.02 0.01 12 5 -0.02 0.00 -0.00 -0.05 0.02 0.00 0.01 -0.03 -0.04 13 6 0.02 0.00 -0.01 -0.00 0.04 -0.00 -0.19 0.27 0.15 14 6 -0.01 0.03 0.02 -0.01 0.05 0.03 -0.03 0.01 0.02 15 1 -0.02 0.05 0.04 -0.06 0.12 0.08 -0.23 0.30 0.13 16 6 0.02 -0.03 -0.02 0.02 -0.04 -0.03 -0.01 -0.00 0.02 17 1 0.03 -0.07 -0.04 -0.01 -0.03 -0.02 -0.29 0.34 0.20 18 6 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.02 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.02 20 1 -0.02 -0.00 -0.02 -0.02 -0.00 -0.02 0.02 0.01 0.02 21 1 0.00 0.01 0.00 0.01 0.01 0.00 0.01 -0.00 -0.00 22 1 -0.01 0.00 -0.01 -0.00 0.00 -0.01 0.04 0.02 0.03 23 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 24 1 -0.02 0.02 0.02 -0.02 0.02 0.02 0.04 -0.06 -0.06 25 1 0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.04 -0.02 0.05 26 1 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.05 -0.03 0.04 27 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.02 0.02 -0.01 28 1 0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.04 29 1 0.01 -0.02 0.01 0.01 -0.02 0.01 -0.01 0.06 -0.02 30 1 0.01 -0.01 0.01 0.01 -0.02 0.01 -0.02 0.02 -0.01 31 6 0.01 0.00 0.01 0.07 -0.08 0.08 0.09 -0.17 0.15 32 6 -0.00 0.02 -0.02 0.00 0.03 -0.04 0.03 -0.01 0.04 33 1 -0.01 0.02 -0.03 0.03 -0.03 -0.03 0.13 -0.19 0.19 34 6 0.01 -0.01 0.02 0.02 -0.05 0.04 -0.00 0.03 0.02 35 1 0.01 -0.04 0.04 0.09 -0.19 0.14 0.14 -0.18 0.18 36 6 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 37 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 38 1 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.02 0.01 0.02 39 1 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.02 0.00 0.02 40 1 0.01 0.01 -0.00 0.01 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 -0.01 0.01 -0.02 -0.02 0.04 -0.04 -0.02 0.03 -0.04 43 1 0.01 0.01 0.01 0.04 0.02 0.03 0.03 0.02 0.02 44 1 0.00 0.01 0.00 0.02 0.02 0.02 0.02 0.01 0.02 45 6 0.00 -0.01 -0.00 0.01 -0.02 -0.00 0.01 -0.02 -0.00 46 1 0.00 -0.01 -0.01 -0.01 0.00 -0.02 0.00 -0.01 -0.02 47 1 0.00 -0.01 -0.00 0.01 -0.04 -0.01 0.01 -0.03 -0.00 48 1 0.00 -0.02 -0.00 -0.00 -0.06 -0.01 -0.00 -0.04 -0.00 49 6 -0.12 -0.08 -0.05 -0.06 -0.06 -0.03 0.02 0.01 0.00 50 1 -0.47 -0.31 -0.21 -0.23 -0.21 -0.12 0.07 0.04 0.03 51 6 0.06 0.04 0.02 -0.16 -0.12 -0.09 0.05 0.03 0.02 52 1 0.07 0.05 0.02 -0.42 -0.28 -0.19 0.11 0.08 0.04 53 6 -0.16 -0.11 -0.06 0.13 0.07 0.05 -0.04 -0.02 -0.02 54 1 -0.41 -0.27 -0.16 0.19 0.11 0.09 -0.05 -0.03 -0.02 55 6 -0.02 -0.01 -0.01 0.00 0.01 0.01 -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 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 58 1 0.02 -0.01 0.06 0.00 -0.00 -0.02 -0.00 0.00 0.01 59 1 0.03 0.05 -0.04 -0.01 -0.01 0.01 0.00 0.00 -0.00 60 6 -0.01 -0.04 0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 61 1 0.10 0.05 0.01 -0.02 -0.00 -0.00 0.01 0.01 0.00 62 1 0.01 -0.16 -0.04 0.00 0.06 0.01 0.00 -0.02 -0.00 63 1 0.01 -0.11 -0.01 0.00 0.05 0.00 0.00 -0.01 -0.00 64 6 -0.04 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 65 1 0.06 0.07 0.06 -0.04 -0.02 -0.03 0.01 0.01 0.00 66 1 -0.09 0.05 -0.02 0.02 -0.02 0.00 -0.01 0.00 -0.00 67 1 -0.15 0.07 -0.02 0.05 -0.02 0.01 -0.01 0.01 -0.00 68 6 -0.05 -0.01 -0.00 -0.13 -0.01 -0.00 0.03 0.00 -0.00 69 6 -0.01 0.03 0.00 -0.04 0.11 -0.01 0.01 -0.02 0.01 70 1 0.03 0.02 0.01 0.07 0.06 -0.01 -0.01 -0.01 -0.02 71 6 -0.01 0.03 -0.01 -0.04 0.10 -0.00 0.00 -0.02 -0.01 72 1 -0.05 -0.00 -0.01 -0.17 0.00 -0.01 0.03 0.00 -0.04 73 6 0.05 0.01 0.01 0.13 0.01 0.00 -0.03 -0.00 0.01 74 1 0.04 0.01 0.01 0.13 0.02 -0.01 -0.02 -0.01 -0.00 75 6 -0.01 -0.04 -0.00 -0.02 -0.11 0.01 0.01 0.03 -0.01 76 1 -0.06 -0.02 -0.01 -0.16 -0.05 -0.02 0.04 0.01 -0.04 77 6 -0.01 -0.04 0.00 -0.03 -0.10 0.01 0.01 0.02 0.01 78 1 0.03 -0.01 0.01 0.08 -0.03 -0.01 -0.01 0.00 -0.00 79 80 81 A A A Frequencies -- 707.4704 724.4347 742.0904 Red. masses -- 3.7431 1.6416 1.3636 Frc consts -- 1.1038 0.5076 0.4424 IR Inten -- 91.5505 63.0069 48.7187 Atom AN X Y Z X Y Z X Y Z 1 28 0.02 -0.02 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 0.05 -0.10 -0.03 -0.00 0.00 0.00 -0.03 0.04 0.01 7 7 0.05 -0.06 -0.05 0.00 -0.00 0.00 -0.03 0.05 0.02 8 7 0.05 -0.13 0.09 0.00 -0.00 0.00 0.01 -0.01 0.01 9 7 0.05 -0.09 0.07 0.00 -0.00 0.00 0.01 -0.02 0.01 10 7 0.06 0.02 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 11 7 -0.01 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 5 0.02 -0.10 0.03 0.00 -0.00 -0.00 -0.00 0.01 0.02 13 6 -0.13 0.17 0.08 -0.01 0.00 0.00 0.02 -0.04 -0.02 14 6 -0.00 0.02 -0.01 -0.00 -0.00 -0.00 0.04 -0.05 -0.03 15 1 -0.17 0.28 0.06 0.01 -0.02 -0.01 -0.26 0.41 0.16 16 6 0.02 -0.01 -0.03 -0.00 0.00 0.00 0.06 -0.07 -0.04 17 1 -0.24 0.30 0.13 0.01 -0.01 -0.00 -0.40 0.51 0.25 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 -0.01 -0.00 -0.02 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 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.01 25 1 -0.02 -0.00 0.03 0.00 -0.00 -0.00 -0.00 0.01 -0.00 26 1 -0.02 -0.01 0.02 0.00 -0.00 -0.00 0.01 0.00 -0.02 27 6 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 28 1 0.01 -0.02 -0.02 -0.00 0.00 -0.00 -0.02 -0.01 -0.02 29 1 0.01 0.02 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 30 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.01 31 6 -0.13 0.22 -0.17 -0.00 0.00 -0.00 -0.00 0.01 -0.01 32 6 -0.01 0.02 -0.00 -0.00 0.01 -0.01 -0.02 0.02 -0.02 33 1 -0.18 0.34 -0.20 0.01 -0.01 0.00 0.11 -0.21 0.13 34 6 0.02 -0.02 0.02 0.00 -0.00 0.00 -0.02 0.03 -0.03 35 1 -0.22 0.36 -0.27 0.01 -0.01 0.01 0.16 -0.26 0.19 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 -0.01 -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 0.02 -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 -0.00 -0.00 0.00 42 1 0.01 -0.02 0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.01 43 1 -0.03 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 44 1 -0.02 -0.00 -0.03 -0.00 0.00 -0.00 0.00 -0.01 0.01 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 0.01 0.00 -0.01 47 1 -0.01 0.02 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 48 1 0.01 0.03 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 49 6 -0.02 0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 50 1 -0.10 -0.01 -0.04 0.00 0.00 0.00 -0.00 -0.01 -0.00 51 6 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 52 1 -0.10 -0.01 -0.03 -0.02 -0.01 -0.01 0.01 0.01 0.00 53 6 -0.00 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 54 1 -0.00 0.03 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 55 6 0.01 -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 0.01 -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 0.01 -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 0.02 69 6 -0.02 0.02 -0.01 -0.00 0.00 0.07 0.00 -0.00 -0.02 70 1 -0.00 0.02 -0.00 -0.02 0.03 0.47 -0.00 -0.00 0.02 71 6 -0.02 0.02 0.00 0.01 -0.01 -0.13 0.00 -0.00 0.01 72 1 -0.04 0.00 0.02 -0.01 0.01 0.26 0.00 0.00 0.08 73 6 0.01 -0.00 -0.01 -0.00 0.00 0.05 -0.00 -0.00 -0.02 74 1 0.02 -0.02 -0.00 -0.02 0.03 0.59 -0.00 0.00 0.05 75 6 0.01 -0.00 0.01 0.01 -0.00 -0.14 -0.00 0.00 0.00 76 1 -0.00 0.00 0.02 -0.01 0.01 0.27 -0.00 0.00 0.08 77 6 0.00 -0.00 -0.01 -0.00 0.00 0.07 0.00 0.00 -0.02 78 1 0.02 0.01 -0.01 -0.02 0.01 0.48 -0.00 0.00 0.03 82 83 84 A A A Frequencies -- 746.1649 751.0272 754.7103 Red. masses -- 1.4843 2.4900 1.2655 Frc consts -- 0.4869 0.8275 0.4247 IR Inten -- 83.8108 81.8624 26.6652 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 0.01 0.02 -0.05 0.01 0.00 -0.00 -0.00 7 7 -0.02 0.03 0.02 -0.00 0.01 -0.03 0.00 -0.00 -0.00 8 7 -0.02 0.04 -0.03 -0.01 0.04 -0.00 0.00 -0.00 -0.00 9 7 -0.03 0.05 -0.04 -0.00 -0.01 -0.03 0.00 -0.00 0.00 10 7 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 0.01 0.01 0.00 11 7 0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 0.01 0.00 12 5 -0.01 0.03 -0.01 -0.00 0.02 0.16 -0.00 -0.01 -0.00 13 6 0.03 -0.04 -0.01 -0.02 0.02 -0.02 -0.00 0.00 0.00 14 6 0.02 -0.03 -0.01 0.02 0.04 -0.00 -0.00 0.00 0.00 15 1 -0.13 0.19 0.09 0.06 -0.02 -0.06 0.01 -0.02 -0.01 16 6 0.03 -0.04 -0.01 -0.00 0.03 -0.04 -0.00 0.00 0.00 17 1 -0.19 0.24 0.13 0.07 -0.10 -0.09 0.02 -0.02 -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 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 20 1 0.01 0.00 0.00 -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 -0.00 0.01 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 25 1 0.00 0.00 -0.01 -0.02 0.01 0.02 -0.00 -0.00 0.00 26 1 0.01 0.00 -0.01 -0.01 0.01 0.02 -0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 28 1 -0.01 -0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 29 1 0.00 -0.00 0.01 0.01 -0.02 0.01 -0.00 -0.00 -0.00 30 1 -0.01 0.00 0.00 0.02 -0.02 0.01 0.00 -0.00 -0.00 31 6 0.03 -0.05 0.04 0.02 -0.03 -0.00 -0.00 0.00 -0.00 32 6 0.04 -0.06 0.04 -0.02 -0.03 0.01 0.00 0.00 -0.00 33 1 -0.22 0.40 -0.28 -0.05 0.01 -0.06 0.01 -0.01 0.01 34 6 0.04 -0.07 0.05 -0.00 -0.04 -0.02 -0.00 0.00 -0.00 35 1 -0.32 0.49 -0.39 -0.04 0.07 -0.09 0.01 -0.02 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 0.00 -0.00 0.00 0.02 -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 0.01 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 42 1 0.00 0.01 -0.02 0.01 -0.00 0.01 -0.00 -0.00 0.00 43 1 0.01 0.00 0.02 0.01 -0.00 0.02 -0.00 -0.00 -0.00 44 1 -0.00 0.01 -0.00 0.01 -0.00 0.02 -0.00 -0.00 -0.00 45 6 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 46 1 -0.02 0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 47 1 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 -0.00 0.00 48 1 0.01 -0.02 -0.01 -0.00 0.02 0.00 -0.00 0.00 0.00 49 6 0.00 -0.00 0.01 0.01 -0.01 -0.01 0.06 0.04 0.03 50 1 -0.00 -0.02 0.00 0.05 0.00 0.00 -0.31 -0.20 -0.14 51 6 0.00 -0.01 -0.01 0.01 0.01 -0.02 -0.06 -0.04 -0.03 52 1 0.04 0.01 0.01 0.02 0.05 -0.02 0.43 0.28 0.18 53 6 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.08 -0.05 -0.03 54 1 0.03 0.01 0.01 -0.02 0.01 0.02 0.57 0.37 0.23 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 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 66 1 -0.00 0.00 -0.00 -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 -0.01 68 6 0.00 0.00 -0.01 -0.01 0.01 0.18 -0.00 -0.00 0.00 69 6 0.00 -0.00 0.01 0.00 -0.01 -0.13 -0.00 0.00 -0.00 70 1 0.00 -0.00 0.01 -0.00 0.01 0.10 -0.00 0.00 0.01 71 6 0.01 -0.01 -0.01 -0.00 0.01 0.05 -0.00 0.00 -0.00 72 1 0.01 -0.00 -0.01 -0.03 0.03 0.55 -0.00 -0.00 0.01 73 6 -0.00 0.00 0.01 0.01 -0.01 -0.14 0.00 -0.00 -0.00 74 1 -0.00 0.01 0.01 -0.01 0.02 0.38 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 0.00 -0.00 -0.01 -0.03 0.02 0.56 0.00 0.00 0.00 77 6 -0.00 0.00 0.01 0.00 -0.01 -0.12 0.00 0.00 0.00 78 1 -0.00 0.00 0.01 -0.01 -0.00 0.14 -0.00 0.00 0.01 85 86 87 A A A Frequencies -- 801.7465 827.2449 831.9118 Red. masses -- 6.9402 2.1911 2.0524 Frc consts -- 2.6284 0.8835 0.8369 IR Inten -- 202.8460 58.9121 32.6301 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 0.06 -0.09 -0.09 -0.01 -0.03 0.04 0.01 0.03 -0.02 7 7 0.02 -0.04 0.04 0.00 0.02 -0.03 -0.01 -0.02 0.02 8 7 0.07 -0.04 0.14 0.01 0.05 0.01 -0.02 -0.03 -0.00 9 7 0.02 -0.06 -0.05 -0.01 -0.02 -0.02 0.02 0.02 0.01 10 7 -0.08 0.11 -0.05 0.03 -0.00 0.00 0.04 0.02 0.01 11 7 0.03 -0.07 0.05 0.02 0.03 0.02 0.02 0.03 0.02 12 5 -0.12 0.58 -0.01 0.04 0.00 0.18 0.01 0.01 -0.09 13 6 -0.03 0.06 0.05 -0.04 -0.02 -0.02 0.03 0.01 0.02 14 6 -0.06 -0.04 -0.01 0.01 0.02 -0.00 -0.01 -0.00 -0.00 15 1 -0.18 0.12 0.09 0.05 -0.01 -0.11 0.00 -0.03 0.05 16 6 -0.02 -0.01 0.07 0.02 0.01 -0.03 -0.01 -0.01 0.00 17 1 0.16 -0.09 -0.01 -0.07 0.03 0.00 0.04 0.04 0.00 18 6 -0.01 -0.01 0.01 0.02 0.03 -0.02 -0.03 -0.05 0.03 19 6 0.01 0.01 0.02 -0.02 -0.01 -0.04 0.03 0.01 0.06 20 1 0.01 0.01 0.01 0.01 -0.00 0.02 -0.03 -0.01 -0.04 21 1 0.02 0.02 0.02 -0.06 -0.05 -0.05 0.10 0.09 0.07 22 1 0.02 0.02 0.02 -0.04 -0.05 -0.04 0.07 0.08 0.06 23 6 0.01 -0.01 -0.02 -0.02 0.03 0.03 0.03 -0.04 -0.05 24 1 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.01 0.03 0.03 25 1 0.03 -0.01 -0.04 -0.06 0.01 0.07 0.08 -0.02 -0.11 26 1 0.03 -0.01 -0.03 -0.05 0.01 0.06 0.09 -0.01 -0.10 27 6 -0.03 0.02 -0.01 0.04 -0.03 0.01 -0.06 0.04 -0.02 28 1 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 -0.01 -0.01 29 1 -0.03 0.06 -0.03 0.05 -0.08 0.04 -0.08 0.13 -0.06 30 1 -0.02 0.05 -0.03 0.03 -0.06 0.03 -0.05 0.09 -0.05 31 6 0.01 0.05 -0.08 0.04 -0.00 -0.02 -0.03 0.00 0.01 32 6 -0.09 -0.04 0.01 -0.02 -0.00 -0.00 -0.00 -0.02 0.01 33 1 -0.15 0.02 -0.15 0.02 -0.12 -0.01 -0.07 0.12 -0.03 34 6 -0.02 -0.05 -0.08 -0.01 -0.02 -0.01 0.00 0.01 -0.02 35 1 0.12 -0.09 -0.03 0.01 0.06 -0.06 0.01 -0.09 0.05 36 6 -0.01 -0.02 -0.01 -0.03 -0.04 -0.02 0.04 0.05 0.02 37 6 0.03 -0.00 -0.03 0.03 -0.01 -0.04 -0.03 0.01 0.06 38 1 0.02 0.00 -0.02 -0.01 0.00 0.02 0.03 -0.01 -0.05 39 1 0.04 0.01 -0.04 0.08 0.02 -0.06 -0.12 -0.04 0.08 40 1 0.04 0.00 -0.04 0.08 0.02 -0.05 -0.11 -0.03 0.06 41 6 0.01 -0.02 0.04 0.01 -0.03 0.05 -0.02 0.03 -0.06 42 1 0.01 0.01 -0.01 0.00 0.02 -0.02 0.00 -0.02 0.03 43 1 0.04 -0.01 0.06 0.06 -0.01 0.09 -0.07 0.01 -0.12 44 1 0.05 -0.01 0.08 0.05 -0.00 0.09 -0.06 0.01 -0.11 45 6 -0.03 0.04 0.00 -0.04 0.04 -0.00 0.05 -0.06 0.00 46 1 0.02 -0.00 -0.00 0.02 -0.01 0.00 -0.02 0.02 -0.01 47 1 -0.01 0.09 0.02 -0.02 0.10 0.02 0.03 -0.13 -0.02 48 1 -0.02 0.09 0.01 -0.02 0.11 0.01 0.03 -0.14 -0.02 49 6 -0.03 -0.02 0.08 -0.08 -0.06 -0.07 -0.09 -0.05 -0.04 50 1 0.18 -0.08 0.13 0.56 0.34 0.21 0.51 0.32 0.23 51 6 0.07 -0.06 -0.12 -0.02 -0.01 -0.02 -0.01 -0.03 -0.01 52 1 0.22 -0.12 0.02 0.19 0.17 0.05 0.17 0.08 0.07 53 6 0.06 -0.11 0.02 -0.03 -0.01 -0.00 -0.01 -0.03 -0.00 54 1 0.04 -0.02 0.12 0.20 0.13 0.09 0.23 0.09 0.06 55 6 0.01 -0.01 -0.01 -0.02 0.03 0.01 -0.04 0.04 0.02 56 6 -0.01 -0.01 0.05 0.00 0.02 -0.04 0.00 0.03 -0.05 57 1 -0.00 -0.00 0.04 0.02 -0.00 0.03 0.01 -0.01 0.04 58 1 -0.02 -0.01 0.06 0.03 0.00 -0.08 0.04 0.00 -0.11 59 1 -0.02 -0.02 0.06 0.03 -0.01 -0.07 0.04 -0.01 -0.10 60 6 0.03 0.04 -0.00 -0.03 -0.03 0.00 -0.04 -0.05 0.01 61 1 -0.02 -0.01 0.01 0.02 0.01 -0.00 0.03 0.02 -0.01 62 1 0.02 0.08 0.01 -0.02 -0.09 -0.01 -0.04 -0.13 -0.01 63 1 0.02 0.10 0.01 -0.02 -0.07 -0.00 -0.03 -0.11 -0.00 64 6 -0.04 -0.00 -0.03 0.02 0.01 0.02 0.04 0.01 0.04 65 1 0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 66 1 -0.09 0.02 -0.04 0.06 -0.01 0.03 0.09 -0.02 0.05 67 1 -0.09 0.02 -0.03 0.05 -0.01 0.02 0.09 -0.02 0.04 68 6 0.00 0.01 -0.03 0.00 -0.01 -0.10 -0.00 0.00 0.05 69 6 0.03 -0.06 0.01 -0.01 0.01 0.02 -0.00 0.00 -0.01 70 1 0.03 -0.06 -0.00 -0.01 0.02 0.05 0.00 0.00 -0.03 71 6 0.07 -0.04 0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 72 1 0.13 -0.00 -0.06 -0.03 -0.01 -0.15 -0.02 0.00 0.08 73 6 -0.01 0.02 0.01 0.01 0.00 0.05 0.01 -0.00 -0.03 74 1 -0.02 0.12 -0.06 0.02 -0.01 -0.21 0.00 0.01 0.11 75 6 -0.04 -0.02 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 76 1 -0.06 -0.01 -0.05 -0.02 -0.01 -0.16 -0.02 -0.00 0.08 77 6 -0.01 -0.04 0.01 -0.00 -0.01 0.02 -0.00 -0.00 -0.01 78 1 -0.03 -0.05 0.02 -0.00 -0.01 0.04 0.00 -0.00 -0.03 88 89 90 A A A Frequencies -- 834.0299 836.0666 839.3275 Red. masses -- 2.3749 2.6491 1.7806 Frc consts -- 0.9733 1.0910 0.7391 IR Inten -- 20.2272 13.9567 9.2024 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 0.02 0.03 -0.01 -0.01 0.02 -0.02 7 7 -0.00 0.00 -0.00 -0.02 -0.03 0.02 0.02 0.01 0.01 8 7 -0.01 -0.00 -0.00 0.02 0.00 -0.02 0.01 -0.02 -0.02 9 7 0.01 0.01 0.00 -0.04 -0.02 0.00 -0.02 -0.00 0.01 10 7 0.01 0.01 0.03 0.01 -0.01 0.01 0.02 0.01 0.01 11 7 0.05 -0.02 -0.02 0.01 0.00 -0.01 0.01 0.01 -0.00 12 5 0.01 -0.03 0.01 0.04 -0.04 -0.06 0.01 -0.03 -0.11 13 6 -0.00 -0.01 -0.00 0.03 0.01 0.01 0.02 0.01 0.00 14 6 -0.00 0.01 0.00 -0.00 0.03 -0.00 -0.02 -0.06 -0.00 15 1 0.06 -0.07 -0.04 0.10 -0.14 -0.01 -0.15 0.14 0.11 16 6 0.01 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 -0.00 0.05 17 1 -0.05 0.05 0.02 -0.01 0.14 0.02 0.08 -0.14 -0.01 18 6 0.00 0.00 -0.00 -0.05 -0.09 0.06 0.03 0.05 -0.03 19 6 -0.00 -0.00 -0.00 0.05 0.02 0.09 -0.02 -0.01 -0.05 20 1 0.00 0.00 0.00 -0.04 -0.01 -0.07 0.03 0.01 0.05 21 1 -0.01 -0.01 -0.01 0.15 0.14 0.11 -0.09 -0.08 -0.06 22 1 -0.00 -0.01 -0.00 0.11 0.13 0.09 -0.06 -0.07 -0.05 23 6 -0.00 0.00 0.00 0.05 -0.07 -0.07 -0.03 0.04 0.04 24 1 0.00 -0.00 -0.00 -0.02 0.05 0.04 0.01 -0.03 -0.02 25 1 -0.01 0.00 0.01 0.13 -0.03 -0.17 -0.06 0.01 0.09 26 1 -0.01 0.00 0.01 0.14 -0.02 -0.17 -0.07 0.01 0.09 27 6 0.00 -0.00 0.00 -0.10 0.07 -0.03 0.05 -0.03 0.01 28 1 -0.00 -0.00 -0.00 0.03 -0.01 -0.02 -0.01 0.01 0.02 29 1 0.01 -0.01 0.01 -0.12 0.20 -0.10 0.06 -0.10 0.05 30 1 0.00 -0.01 0.00 -0.08 0.14 -0.08 0.04 -0.07 0.04 31 6 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 32 6 -0.01 -0.01 -0.00 0.03 0.04 -0.01 0.07 -0.05 0.05 33 1 -0.01 0.01 0.01 0.11 -0.10 0.07 -0.23 0.50 -0.32 34 6 0.00 -0.01 -0.01 0.01 0.02 0.05 -0.03 0.08 -0.01 35 1 -0.02 -0.03 -0.00 0.01 0.14 -0.02 0.22 -0.30 0.29 36 6 0.03 0.03 0.01 -0.08 -0.10 -0.04 -0.03 -0.04 -0.02 37 6 -0.02 0.01 0.03 0.06 -0.03 -0.10 0.02 -0.01 -0.04 38 1 0.02 -0.01 -0.03 -0.07 0.02 0.09 -0.04 0.01 0.05 39 1 -0.07 -0.02 0.05 0.21 0.08 -0.14 0.09 0.04 -0.05 40 1 -0.07 -0.02 0.04 0.22 0.07 -0.13 0.10 0.04 -0.06 41 6 -0.01 0.02 -0.04 0.03 -0.06 0.11 0.01 -0.03 0.04 42 1 0.00 -0.02 0.02 -0.01 0.05 -0.05 -0.01 0.02 -0.02 43 1 -0.04 0.01 -0.07 0.14 -0.03 0.23 0.05 -0.01 0.09 44 1 -0.04 0.00 -0.07 0.12 -0.01 0.20 0.05 -0.01 0.09 45 6 0.03 -0.03 0.00 -0.09 0.10 -0.00 -0.03 0.05 -0.00 46 1 -0.01 0.01 -0.00 0.04 -0.02 0.02 0.01 0.00 -0.00 47 1 0.02 -0.07 -0.01 -0.05 0.22 0.03 -0.02 0.07 0.01 48 1 0.02 -0.09 -0.01 -0.07 0.26 0.03 -0.04 0.10 0.02 49 6 -0.06 -0.04 -0.01 -0.02 -0.01 -0.00 -0.03 -0.02 -0.01 50 1 0.29 0.29 0.18 0.06 0.08 0.04 0.13 0.11 0.07 51 6 -0.05 0.02 0.02 -0.02 0.00 0.02 -0.01 -0.01 0.01 52 1 0.10 0.10 0.09 0.01 0.02 0.04 0.05 0.02 0.04 53 6 -0.03 0.03 -0.03 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 54 1 0.07 0.16 0.08 0.03 0.03 0.00 0.05 0.02 0.00 55 6 0.09 -0.11 -0.05 0.02 -0.02 -0.01 0.00 -0.00 -0.00 56 6 -0.01 -0.07 0.13 -0.00 -0.01 0.02 0.00 -0.00 0.00 57 1 0.02 0.07 -0.10 0.00 0.01 -0.02 0.01 0.01 -0.00 58 1 -0.13 0.00 0.27 -0.03 0.00 0.05 -0.01 0.00 0.01 59 1 -0.12 -0.01 0.28 -0.02 -0.00 0.05 -0.00 -0.00 0.01 60 6 0.11 0.11 -0.02 0.02 0.02 -0.00 0.00 0.00 -0.00 61 1 -0.06 -0.04 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 62 1 0.09 0.28 0.02 0.02 0.05 0.00 0.00 0.00 -0.00 63 1 0.08 0.27 0.01 0.01 0.05 0.00 0.00 0.00 0.00 64 6 -0.12 -0.02 -0.11 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 65 1 0.04 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 66 1 -0.24 0.06 -0.12 -0.04 0.01 -0.02 -0.00 0.00 -0.00 67 1 -0.28 0.06 -0.13 -0.05 0.01 -0.03 -0.01 0.00 -0.00 68 6 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.00 0.00 0.05 69 6 -0.00 0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.01 70 1 -0.00 0.01 0.00 -0.00 0.01 -0.02 0.00 0.00 -0.03 71 6 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 72 1 -0.01 -0.00 -0.00 -0.03 0.00 0.05 -0.01 0.00 0.08 73 6 0.00 -0.00 0.00 0.01 -0.00 -0.02 0.00 -0.00 -0.02 74 1 0.00 -0.01 -0.01 0.01 -0.00 0.07 -0.00 0.00 0.11 75 6 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 76 1 0.00 -0.00 -0.01 -0.02 -0.00 0.05 -0.00 0.00 0.08 77 6 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.01 78 1 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.00 0.00 -0.03 91 92 93 A A A Frequencies -- 840.1704 842.5965 856.4817 Red. masses -- 1.4259 1.6955 1.3124 Frc consts -- 0.5930 0.7092 0.5672 IR Inten -- 2.1856 12.9196 3.0479 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 -0.02 0.01 -0.00 0.03 -0.00 0.00 -0.01 7 7 0.01 0.00 0.01 -0.03 -0.01 -0.01 0.00 -0.00 0.00 8 7 -0.00 -0.02 -0.01 -0.00 0.03 0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 10 7 0.01 0.01 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 11 7 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 12 5 -0.00 -0.01 -0.08 0.03 -0.03 0.12 0.02 0.00 -0.01 13 6 0.01 0.01 0.00 -0.02 -0.00 -0.01 0.00 0.00 0.00 14 6 0.02 -0.08 -0.02 0.09 -0.05 -0.04 -0.01 -0.00 -0.00 15 1 -0.30 0.38 0.20 -0.31 0.56 0.19 -0.00 -0.01 -0.00 16 6 -0.03 0.03 0.05 -0.04 0.08 -0.02 0.00 -0.00 0.01 17 1 0.22 -0.29 -0.11 0.29 -0.33 -0.23 0.00 0.01 0.01 18 6 0.01 0.02 -0.02 -0.02 -0.05 0.03 0.00 0.00 -0.00 19 6 -0.01 -0.00 -0.02 0.02 0.00 0.05 -0.00 0.00 -0.00 20 1 0.01 0.01 0.02 -0.04 -0.01 -0.06 0.00 0.00 0.01 21 1 -0.04 -0.04 -0.02 0.09 0.09 0.07 -0.01 -0.01 -0.00 22 1 -0.03 -0.03 -0.03 0.06 0.07 0.04 -0.00 -0.00 -0.00 23 6 -0.02 0.02 0.02 0.02 -0.03 -0.03 -0.00 0.00 0.00 24 1 0.00 -0.01 -0.01 -0.02 0.03 0.03 0.00 -0.00 -0.00 25 1 -0.03 0.01 0.04 0.07 -0.01 -0.09 -0.00 0.00 0.00 26 1 -0.04 0.01 0.05 0.07 -0.01 -0.08 -0.00 0.00 0.00 27 6 0.03 -0.01 0.01 -0.05 0.04 -0.01 0.00 -0.00 0.00 28 1 -0.01 0.01 0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 29 1 0.03 -0.05 0.02 -0.07 0.09 -0.05 0.00 -0.00 0.00 30 1 0.03 -0.04 0.02 -0.03 0.05 -0.03 0.00 -0.00 0.00 31 6 -0.01 -0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 32 6 -0.01 0.07 -0.04 -0.00 -0.04 0.02 -0.01 0.00 -0.00 33 1 0.25 -0.38 0.31 -0.13 0.17 -0.17 0.02 -0.04 0.03 34 6 0.03 -0.03 0.05 -0.02 0.01 -0.03 0.00 -0.00 0.00 35 1 -0.19 0.30 -0.20 0.09 -0.15 0.09 -0.01 0.03 -0.02 36 6 -0.01 -0.01 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 37 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 -0.00 -0.00 39 1 0.02 0.00 -0.02 -0.02 -0.01 0.01 -0.00 -0.00 0.00 40 1 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 41 6 0.01 -0.00 0.01 -0.00 0.00 -0.01 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 0.01 -0.00 0.02 -0.01 0.00 -0.02 -0.00 0.00 -0.00 44 1 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 45 6 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 46 1 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 47 1 -0.01 0.03 0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 48 1 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 49 6 -0.03 -0.01 -0.00 0.02 0.01 -0.01 0.01 0.00 0.00 50 1 0.12 0.09 0.07 -0.07 -0.04 -0.05 -0.02 -0.01 -0.01 51 6 -0.00 -0.00 0.01 -0.01 0.01 0.00 -0.10 -0.06 -0.04 52 1 0.01 -0.01 0.02 -0.00 0.05 -0.01 0.60 0.39 0.26 53 6 -0.01 -0.01 -0.01 -0.00 0.02 0.00 0.08 0.05 0.03 54 1 0.08 0.04 0.02 -0.07 -0.02 -0.02 -0.49 -0.32 -0.20 55 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 56 6 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 57 1 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 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 0.01 -0.01 0.00 0.02 0.01 0.01 -0.01 60 6 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 61 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 62 1 0.00 -0.00 -0.00 0.01 0.02 0.00 0.00 0.00 -0.00 63 1 0.00 0.00 0.00 0.01 0.02 0.00 -0.00 -0.01 -0.00 64 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.00 65 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 66 1 -0.00 0.00 -0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.00 67 1 -0.01 0.00 -0.00 -0.02 0.00 -0.01 0.01 -0.00 0.01 68 6 -0.00 0.00 0.03 0.00 -0.00 -0.05 0.00 -0.00 0.01 69 6 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.00 0.00 -0.00 70 1 0.00 -0.00 -0.04 -0.00 0.01 0.03 -0.00 0.01 0.01 71 6 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 72 1 -0.00 0.00 0.05 -0.02 -0.00 -0.07 -0.02 0.00 0.02 73 6 -0.00 -0.00 -0.02 0.00 -0.00 0.02 0.01 -0.00 -0.00 74 1 -0.00 0.00 0.08 0.01 -0.01 -0.11 0.01 -0.00 0.01 75 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 76 1 0.00 0.00 0.06 -0.00 -0.01 -0.08 -0.01 -0.00 -0.00 77 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 78 1 0.00 0.00 -0.02 -0.00 -0.00 0.04 -0.00 -0.00 -0.02 94 95 96 A A A Frequencies -- 878.8506 883.8945 927.5192 Red. masses -- 1.2498 6.3074 1.6616 Frc consts -- 0.5688 2.9033 0.8422 IR Inten -- 0.1861 135.1830 0.9687 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 -0.00 0.07 0.05 -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 -0.04 -0.11 -0.01 -0.00 0.00 -0.00 11 7 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.00 -0.00 0.00 12 5 -0.00 0.00 -0.00 0.48 0.09 -0.03 0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 14 6 0.00 0.00 0.00 -0.15 -0.08 -0.06 -0.00 -0.00 -0.00 15 1 -0.00 0.01 0.00 -0.13 -0.11 -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 0.13 0.13 0.10 -0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 -0.00 -0.00 19 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 20 1 -0.00 -0.00 -0.00 0.04 0.02 0.06 -0.01 0.01 0.00 21 1 0.00 0.00 0.00 -0.04 -0.04 -0.02 0.01 0.01 0.02 22 1 0.00 0.00 -0.00 -0.02 -0.03 -0.00 -0.02 -0.01 -0.02 23 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.00 0.01 24 1 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.02 0.02 0.02 25 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 26 1 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.00 0.01 -0.00 27 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 28 1 -0.00 0.00 -0.00 0.03 -0.02 0.02 -0.02 0.02 -0.01 29 1 -0.00 -0.00 -0.00 0.03 -0.00 0.01 0.01 -0.02 0.01 30 1 0.00 -0.00 0.00 -0.01 0.03 -0.01 -0.01 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 -0.15 -0.03 0.08 -0.00 -0.00 -0.00 33 1 0.00 -0.01 -0.00 -0.15 -0.05 0.09 0.01 -0.02 0.02 34 6 0.00 -0.00 0.00 0.01 -0.05 -0.08 0.00 0.00 -0.00 35 1 -0.00 0.00 -0.00 0.16 0.04 -0.11 -0.02 0.01 -0.02 36 6 0.00 0.00 0.00 0.01 0.01 0.01 0.06 -0.08 0.05 37 6 -0.00 0.00 0.00 0.00 0.01 0.01 0.04 -0.06 0.04 38 1 0.00 -0.00 -0.00 0.05 -0.01 -0.06 -0.09 0.07 -0.03 39 1 -0.00 -0.00 0.00 -0.04 -0.02 0.01 -0.27 0.06 0.19 40 1 -0.00 -0.00 0.00 -0.05 -0.02 0.01 0.19 0.07 -0.28 41 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.05 -0.04 -0.12 42 1 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.20 0.21 -0.38 43 1 -0.00 0.00 -0.00 -0.00 0.01 -0.03 0.13 0.02 0.21 44 1 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.03 0.19 -0.09 45 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.12 0.07 46 1 -0.00 -0.00 -0.00 0.02 -0.03 -0.01 -0.26 0.42 -0.04 47 1 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.18 0.06 -0.10 48 1 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.01 -0.25 -0.05 49 6 0.00 -0.00 0.00 0.04 0.02 -0.00 -0.00 0.00 0.00 50 1 0.00 -0.00 -0.00 -0.21 -0.01 -0.08 -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 -0.21 -0.05 -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 0.08 0.03 -0.06 -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 -0.00 0.01 -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 0.10 0.01 0.02 0.00 0.00 0.00 69 6 0.00 -0.01 -0.07 -0.05 0.08 -0.01 -0.00 0.00 -0.00 70 1 -0.02 0.03 0.48 -0.03 0.08 -0.01 -0.00 0.00 0.00 71 6 0.00 -0.01 -0.08 -0.13 0.15 -0.01 -0.00 0.00 0.00 72 1 -0.01 0.03 0.52 -0.30 0.03 0.02 -0.00 0.00 -0.00 73 6 -0.00 0.00 0.00 0.08 0.01 -0.00 0.00 0.00 0.00 74 1 -0.00 0.00 0.00 0.07 0.02 0.04 0.00 0.00 -0.00 75 6 -0.00 0.00 0.08 -0.10 -0.18 0.01 -0.00 -0.00 0.00 76 1 0.02 -0.02 -0.51 -0.29 -0.10 -0.02 -0.00 -0.00 -0.00 77 6 -0.00 0.00 0.07 -0.03 -0.10 0.01 -0.00 -0.00 -0.00 78 1 0.02 -0.01 -0.47 -0.02 -0.11 -0.04 -0.00 -0.00 0.00 97 98 99 A A A Frequencies -- 932.3396 933.1012 941.0208 Red. masses -- 1.6263 1.6421 1.5634 Frc consts -- 0.8329 0.8424 0.8157 IR Inten -- 1.6781 0.5602 1.1612 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 -0.00 -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 -0.01 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 0.10 -0.06 -0.01 -0.00 0.00 0.00 0.00 0.00 0.01 19 6 0.02 -0.05 -0.02 -0.00 0.00 0.00 -0.01 -0.01 -0.00 20 1 -0.08 0.02 -0.03 0.00 0.00 0.00 -0.03 -0.02 -0.05 21 1 0.07 0.12 0.16 -0.00 -0.00 -0.00 0.01 0.01 -0.01 22 1 -0.17 -0.06 -0.16 0.00 0.00 0.00 0.01 0.02 -0.00 23 6 -0.03 -0.03 0.13 0.00 0.00 -0.00 0.01 0.00 -0.00 24 1 -0.32 0.22 0.25 0.00 -0.00 -0.00 0.01 -0.02 -0.04 25 1 -0.17 0.22 0.09 0.00 -0.00 -0.00 -0.02 0.00 0.03 26 1 0.16 -0.02 -0.29 -0.00 -0.00 0.00 -0.00 -0.02 -0.02 27 6 -0.02 0.10 -0.10 0.00 -0.00 0.00 0.00 0.01 0.01 28 1 -0.37 0.32 -0.08 0.00 -0.00 0.00 -0.02 0.01 -0.02 29 1 0.11 -0.25 0.15 -0.00 0.00 -0.00 -0.02 0.01 -0.02 30 1 -0.25 0.05 0.07 0.00 -0.00 -0.00 0.02 -0.03 0.01 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 0.02 36 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.02 0.08 37 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.12 0.06 -0.05 38 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.37 -0.02 -0.40 39 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.09 -0.13 -0.01 40 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.13 -0.10 -0.08 41 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.09 0.01 -0.02 42 1 0.02 -0.02 0.02 -0.00 0.00 -0.00 -0.03 0.07 -0.33 43 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.05 0.09 -0.20 44 1 0.01 -0.02 0.02 0.00 0.00 0.00 0.20 -0.06 0.26 45 6 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.07 0.05 46 1 0.02 -0.03 0.01 -0.00 0.00 -0.00 0.17 -0.21 -0.12 47 1 0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.09 0.33 -0.02 48 1 -0.01 0.02 0.01 -0.00 -0.00 -0.00 0.20 -0.15 -0.08 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 -0.02 -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 0.03 0.02 0.01 0.00 -0.00 -0.00 55 6 -0.00 0.00 -0.00 -0.09 -0.06 -0.04 -0.00 -0.00 0.00 56 6 -0.00 -0.00 0.00 -0.06 -0.04 -0.03 0.00 -0.00 -0.00 57 1 0.00 -0.00 0.00 0.10 0.07 0.04 0.00 0.00 -0.00 58 1 0.00 -0.00 0.00 0.00 -0.05 0.35 -0.00 0.00 -0.00 59 1 0.00 0.00 -0.00 0.13 0.14 -0.28 -0.00 0.00 0.00 60 6 -0.00 0.00 -0.00 -0.02 0.14 -0.01 -0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.31 0.39 0.02 0.00 0.00 -0.00 62 1 -0.00 -0.00 -0.00 -0.01 -0.24 -0.03 0.00 0.00 -0.00 63 1 0.00 -0.00 0.00 0.20 0.01 0.01 -0.00 -0.00 -0.00 64 6 0.00 -0.00 0.00 0.10 -0.08 0.05 -0.00 -0.00 0.00 65 1 0.00 -0.00 0.00 0.39 0.07 0.28 -0.00 0.00 -0.00 66 1 -0.00 0.00 0.00 0.07 0.15 0.11 0.00 -0.00 0.00 67 1 0.00 0.00 0.00 -0.21 0.09 -0.07 -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 0.01 -0.01 -0.08 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 -0.02 74 1 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.09 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 0.02 77 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 78 1 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.10 100 101 102 A A A Frequencies -- 943.2127 944.5966 945.1985 Red. masses -- 1.5159 1.4344 1.5566 Frc consts -- 0.7946 0.7541 0.8194 IR Inten -- 0.6283 0.0779 0.9951 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 -0.01 -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 -0.01 -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 -0.01 -0.01 0.03 -0.02 -0.01 0.00 -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 -0.01 0.00 -0.01 0.02 0.00 0.00 -0.00 18 6 -0.03 -0.03 -0.08 0.02 0.01 0.04 -0.00 -0.00 -0.00 19 6 0.09 0.08 0.02 -0.05 -0.04 -0.01 0.00 0.00 0.00 20 1 0.23 0.19 0.36 -0.13 -0.10 -0.20 0.01 0.00 0.01 21 1 -0.08 -0.06 0.11 0.05 0.04 -0.06 -0.00 -0.00 0.00 22 1 -0.08 -0.14 0.00 0.04 0.08 -0.00 -0.00 -0.00 0.00 23 6 -0.09 -0.02 0.02 0.05 0.01 -0.01 -0.00 -0.00 0.00 24 1 -0.08 0.14 0.28 0.03 -0.07 -0.14 -0.00 0.00 0.01 25 1 0.21 -0.05 -0.21 -0.11 0.03 0.11 0.01 -0.00 -0.01 26 1 0.01 0.16 0.17 0.00 -0.08 -0.10 -0.00 0.00 0.00 27 6 -0.00 -0.06 -0.03 -0.00 0.03 0.02 0.00 -0.00 -0.00 28 1 0.15 -0.09 0.15 -0.08 0.05 -0.08 0.00 -0.00 0.00 29 1 0.16 -0.05 0.11 -0.08 0.02 -0.06 0.00 -0.00 0.00 30 1 -0.15 0.24 -0.06 0.07 -0.12 0.03 -0.00 0.01 -0.00 31 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 32 6 0.01 0.00 -0.00 0.01 0.01 -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 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 35 1 -0.00 0.01 0.01 -0.01 0.00 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 0.06 0.00 -0.07 0.03 -0.00 -0.03 0.00 0.00 -0.00 39 1 -0.03 -0.02 0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.00 40 1 -0.01 -0.01 -0.03 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 41 6 -0.02 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 42 1 0.01 0.00 -0.05 -0.01 0.01 -0.02 0.00 0.00 -0.00 43 1 0.00 0.02 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 44 1 0.04 -0.02 0.06 0.01 0.00 0.01 0.00 -0.00 0.00 45 6 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 46 1 0.03 -0.04 -0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.00 47 1 -0.00 0.04 0.00 -0.01 0.03 -0.01 -0.00 0.00 0.00 48 1 0.02 -0.01 -0.01 0.02 -0.02 -0.01 0.00 -0.00 -0.00 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 0.01 -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 -0.01 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 -0.01 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 0.01 0.05 -0.09 56 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.07 0.04 0.12 57 1 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.11 -0.19 0.52 58 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.13 -0.08 -0.08 59 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.06 -0.14 -0.05 60 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.05 -0.08 61 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.13 -0.26 0.14 62 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.18 -0.19 0.15 63 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.16 0.33 0.07 64 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.09 0.01 -0.03 65 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.19 -0.05 0.26 66 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.28 0.03 -0.11 67 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.07 0.01 0.21 68 6 -0.00 0.00 0.03 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 -0.02 0.02 0.25 -0.03 0.03 0.46 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 -0.01 -0.02 -0.01 0.00 0.00 73 6 -0.00 0.00 0.05 0.00 0.00 0.09 0.00 -0.00 -0.00 74 1 0.01 -0.02 -0.28 0.02 -0.02 -0.50 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 -0.04 -0.00 -0.00 -0.07 -0.00 -0.00 0.00 77 6 0.00 -0.00 -0.05 0.00 -0.01 -0.09 -0.00 -0.00 0.00 78 1 -0.02 0.01 0.29 -0.03 0.01 0.53 -0.00 -0.00 -0.01 103 104 105 A A A Frequencies -- 949.3135 958.1667 961.9757 Red. masses -- 1.2053 1.2054 1.2122 Frc consts -- 0.6400 0.6520 0.6610 IR Inten -- 0.3984 0.0891 0.7214 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 -0.00 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 0.01 -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 -0.01 0.00 0.00 0.00 -0.05 -0.00 0.03 18 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.01 19 6 0.00 0.01 0.00 0.00 -0.00 -0.00 0.05 -0.06 -0.03 20 1 0.03 0.00 0.02 -0.00 0.00 -0.00 -0.14 0.09 0.02 21 1 -0.02 -0.03 -0.03 0.00 0.00 0.00 0.11 0.24 0.34 22 1 0.02 0.00 0.02 -0.00 -0.00 -0.00 -0.32 -0.08 -0.29 23 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.06 0.01 -0.02 24 1 -0.02 0.01 0.01 0.00 -0.00 0.00 0.09 0.01 0.14 25 1 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.23 -0.14 -0.17 26 1 0.02 -0.01 -0.03 -0.00 0.00 0.00 -0.08 0.15 0.30 27 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.05 0.06 28 1 0.01 0.00 0.02 -0.00 -0.00 -0.00 -0.10 0.02 -0.20 29 1 0.03 -0.02 0.03 -0.00 0.00 -0.00 -0.24 0.12 -0.19 30 1 -0.04 0.04 -0.01 0.00 -0.00 0.00 0.24 -0.31 0.05 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 -0.01 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 -0.02 0.02 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 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.09 -0.10 0.08 0.00 0.00 -0.00 0.01 -0.01 0.01 39 1 0.33 -0.08 -0.22 -0.00 0.00 0.00 0.04 -0.01 -0.03 40 1 -0.21 -0.08 0.35 0.00 0.00 -0.00 -0.02 -0.01 0.05 41 6 0.05 -0.04 -0.03 -0.00 0.00 0.00 0.01 -0.00 -0.00 42 1 -0.12 0.08 0.09 0.00 -0.00 -0.00 -0.01 0.00 0.02 43 1 0.04 -0.07 0.37 -0.00 0.00 -0.00 0.00 -0.01 0.03 44 1 -0.19 0.18 -0.25 0.00 -0.00 0.00 -0.02 0.01 -0.03 45 6 -0.01 -0.01 0.07 0.00 -0.00 -0.00 -0.00 -0.00 0.01 46 1 0.03 0.03 -0.16 0.00 -0.00 0.00 0.01 -0.01 -0.02 47 1 -0.16 0.30 -0.10 0.00 -0.00 0.00 -0.01 0.03 -0.01 48 1 0.20 -0.30 -0.12 -0.00 0.00 0.00 0.02 -0.02 -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 -0.01 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 0.02 0.02 0.02 0.00 -0.00 -0.00 55 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 56 6 -0.00 -0.00 0.00 -0.07 -0.04 -0.02 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.12 0.08 0.09 -0.00 -0.00 -0.00 58 1 0.00 -0.00 0.00 0.03 -0.06 0.38 -0.00 0.00 -0.00 59 1 0.00 0.00 -0.00 0.17 0.16 -0.32 -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 -0.07 0.00 -0.15 0.00 0.00 0.00 62 1 0.00 0.00 -0.00 0.16 0.32 -0.11 -0.00 -0.00 0.00 63 1 -0.00 -0.00 -0.00 -0.24 -0.25 -0.07 0.00 0.00 0.00 64 6 0.00 0.00 -0.00 0.04 0.06 -0.04 -0.00 -0.00 0.00 65 1 -0.00 -0.00 0.00 -0.06 -0.13 0.12 0.00 0.00 -0.00 66 1 -0.00 -0.00 -0.00 -0.34 -0.10 -0.18 0.00 0.00 0.00 67 1 0.00 -0.00 0.00 0.24 -0.06 0.31 -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 0.00 106 107 108 A A A Frequencies -- 993.0903 1005.4880 1007.5697 Red. masses -- 1.3697 2.7852 1.4063 Frc consts -- 0.7959 1.6591 0.8411 IR Inten -- 0.1128 1.2111 0.8136 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 -0.00 -0.00 0.00 -0.01 0.01 -0.04 0.00 -0.00 0.01 7 7 -0.00 -0.00 -0.00 0.05 0.07 -0.05 -0.02 -0.03 0.02 8 7 0.00 0.00 0.00 -0.00 -0.02 -0.03 -0.00 0.00 0.01 9 7 -0.00 -0.00 -0.00 -0.04 -0.04 -0.02 0.01 0.01 0.01 10 7 0.00 -0.00 0.00 0.00 -0.01 -0.01 -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 -0.00 0.10 0.01 0.00 -0.04 13 6 -0.00 -0.00 0.00 0.03 0.08 -0.13 -0.01 -0.03 0.05 14 6 0.00 0.00 0.00 -0.12 -0.07 -0.01 0.04 0.02 0.00 15 1 -0.00 0.01 0.00 -0.14 -0.00 -0.28 0.05 0.00 0.10 16 6 -0.00 0.00 -0.00 0.08 -0.02 0.16 -0.03 0.01 -0.06 17 1 -0.00 -0.00 -0.00 0.16 0.04 0.17 -0.06 -0.01 -0.06 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 -0.10 -0.07 -0.14 0.04 0.03 0.05 21 1 -0.00 -0.00 -0.00 0.11 0.09 0.02 -0.04 -0.03 -0.01 22 1 0.00 -0.00 0.00 0.09 0.11 0.05 -0.03 -0.04 -0.02 23 6 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.01 0.01 -0.00 24 1 -0.00 0.00 0.00 -0.04 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 -0.01 -0.02 -0.01 0.01 0.01 0.00 28 1 -0.00 0.00 0.00 0.08 -0.06 0.06 -0.03 0.02 -0.02 29 1 0.00 -0.00 0.00 0.03 0.02 0.02 -0.01 -0.01 -0.01 30 1 -0.00 -0.00 0.00 -0.04 0.08 -0.03 0.01 -0.03 0.01 31 6 0.00 -0.00 -0.00 -0.02 -0.06 -0.07 0.00 0.02 0.02 32 6 -0.00 0.00 0.00 0.09 0.03 -0.03 -0.03 -0.01 0.01 33 1 -0.00 -0.01 -0.01 0.09 -0.06 -0.18 -0.03 0.02 0.05 34 6 -0.00 0.00 0.00 -0.05 0.05 0.10 0.02 -0.01 -0.03 35 1 0.01 0.01 -0.00 -0.12 0.01 0.12 0.04 -0.00 -0.03 36 6 0.00 0.00 -0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 37 6 -0.00 -0.00 0.00 0.00 0.02 0.03 -0.00 -0.01 -0.01 38 1 -0.00 0.00 -0.00 0.09 -0.00 -0.10 -0.03 0.00 0.03 39 1 -0.00 -0.00 0.00 -0.08 -0.05 0.05 0.03 0.02 -0.01 40 1 -0.00 -0.00 0.00 -0.10 -0.04 0.02 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 0.07 -0.00 0.00 -0.02 43 1 -0.00 -0.00 0.00 -0.01 -0.01 0.03 0.00 0.00 -0.01 44 1 -0.00 0.00 -0.00 -0.03 0.01 -0.05 0.01 -0.00 0.02 45 6 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 46 1 -0.00 0.00 0.00 -0.03 0.05 0.01 0.01 -0.01 -0.00 47 1 0.00 -0.00 0.00 0.01 -0.05 -0.00 -0.00 0.01 0.00 48 1 -0.00 0.00 0.00 -0.02 0.00 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 0.01 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 0.06 -0.06 0.01 -0.02 0.02 53 6 -0.00 0.00 -0.00 -0.00 -0.02 0.04 0.00 0.01 -0.01 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 0.01 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 0.01 -0.00 -0.00 -0.00 0.00 0.00 61 1 0.00 0.00 -0.00 -0.02 -0.02 0.00 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 -0.02 0.01 -0.01 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 0.01 -0.01 -0.00 -0.03 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 -0.03 0.04 0.51 -0.01 0.02 0.17 -0.02 0.03 0.33 71 6 0.00 0.00 0.08 0.00 -0.01 0.06 -0.00 0.00 0.08 72 1 0.03 -0.02 -0.41 0.02 -0.03 -0.37 0.02 -0.03 -0.52 73 6 -0.00 0.00 0.02 -0.00 -0.00 -0.06 0.00 -0.00 -0.08 74 1 -0.00 0.00 -0.10 -0.02 0.01 0.40 -0.02 0.03 0.53 75 6 0.00 -0.00 -0.09 0.00 0.01 0.04 -0.00 0.00 0.06 76 1 -0.03 0.02 0.51 0.02 -0.00 -0.30 0.01 -0.02 -0.44 77 6 0.00 0.00 0.09 0.00 -0.00 -0.00 0.00 -0.01 -0.02 78 1 0.04 -0.01 -0.50 -0.00 -0.00 0.08 -0.02 -0.00 0.23 109 110 111 A A A Frequencies -- 1013.1153 1013.6523 1018.3939 Red. masses -- 4.7781 6.0714 4.1079 Frc consts -- 2.8895 3.6755 2.5102 IR Inten -- 13.9938 0.2368 2.9865 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 -0.00 0.00 -0.02 -0.00 0.01 -0.01 7 7 -0.05 -0.06 0.04 0.01 0.02 -0.02 0.01 0.01 -0.00 8 7 -0.00 -0.05 -0.06 0.00 0.02 0.02 -0.02 0.00 0.01 9 7 -0.08 -0.08 -0.03 0.02 0.02 0.01 0.04 0.05 0.04 10 7 -0.05 0.06 -0.03 0.02 -0.03 0.02 -0.02 0.07 -0.06 11 7 -0.03 0.02 0.03 0.02 -0.01 -0.02 -0.11 0.12 0.06 12 5 0.15 0.06 0.01 -0.05 -0.01 -0.00 0.03 -0.10 -0.01 13 6 -0.06 -0.07 0.09 0.02 0.03 -0.04 0.02 0.01 -0.01 14 6 0.10 0.06 0.01 -0.03 -0.02 0.00 -0.02 -0.01 -0.01 15 1 0.11 0.03 0.17 -0.04 0.00 -0.08 -0.02 -0.01 -0.01 16 6 -0.06 0.03 -0.13 0.02 -0.01 0.05 0.00 -0.00 0.01 17 1 -0.13 -0.03 -0.13 0.04 -0.00 0.05 0.03 0.01 0.01 18 6 0.02 0.02 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.02 -0.04 -0.00 -0.01 0.02 0.00 -0.00 0.00 20 1 0.08 0.06 0.13 -0.03 -0.02 -0.05 -0.01 -0.01 -0.01 21 1 -0.09 -0.08 -0.02 0.04 0.03 0.00 0.01 0.01 0.00 22 1 -0.07 -0.10 -0.04 0.03 0.04 0.02 0.00 0.01 0.00 23 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 1 0.03 -0.03 -0.05 -0.01 0.01 0.02 -0.00 0.00 0.00 25 1 -0.02 0.00 0.03 0.01 -0.00 -0.01 0.00 -0.00 -0.00 26 1 -0.01 -0.02 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 27 6 0.01 0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 28 1 -0.06 0.04 -0.04 0.02 -0.01 0.02 0.00 -0.00 0.00 29 1 -0.02 -0.01 -0.02 0.01 0.00 0.01 0.00 -0.00 0.00 30 1 0.03 -0.06 0.02 -0.01 0.02 -0.01 -0.00 0.00 -0.00 31 6 -0.09 -0.12 -0.10 0.03 0.04 0.03 0.00 0.05 0.07 32 6 0.16 0.06 -0.04 -0.05 -0.02 0.01 -0.05 -0.02 0.00 33 1 0.17 -0.07 -0.26 -0.05 0.00 0.07 -0.05 0.10 0.19 34 6 -0.07 0.10 0.18 0.02 -0.03 -0.05 0.06 -0.04 -0.10 35 1 -0.21 0.03 0.21 0.07 -0.00 -0.06 0.06 -0.05 -0.10 36 6 0.04 0.01 -0.02 -0.01 -0.00 0.01 -0.02 -0.00 0.02 37 6 0.01 0.05 0.06 -0.00 -0.01 -0.02 -0.00 -0.03 -0.04 38 1 0.17 -0.01 -0.19 -0.05 0.00 0.06 -0.10 0.00 0.12 39 1 -0.17 -0.10 0.09 0.05 0.03 -0.03 0.11 0.07 -0.06 40 1 -0.19 -0.08 0.04 0.05 0.02 -0.01 0.12 0.05 -0.02 41 6 0.03 0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.00 0.00 42 1 0.01 -0.02 0.09 -0.00 0.01 -0.02 0.00 0.01 -0.06 43 1 -0.01 -0.02 0.06 0.00 0.01 -0.02 0.00 0.02 -0.06 44 1 -0.05 0.02 -0.08 0.01 -0.01 0.02 0.04 -0.02 0.06 45 6 0.02 0.02 -0.01 -0.01 -0.00 0.00 -0.01 -0.01 0.01 46 1 -0.06 0.08 0.04 0.02 -0.02 -0.01 0.03 -0.04 -0.03 47 1 0.03 -0.09 0.00 -0.01 0.03 0.00 -0.02 0.06 -0.01 48 1 -0.05 0.03 0.02 0.01 -0.01 -0.01 0.04 -0.05 -0.02 49 6 -0.05 0.06 0.03 0.02 -0.03 -0.01 -0.07 0.17 -0.09 50 1 -0.03 0.01 0.02 0.02 -0.02 -0.01 -0.06 0.17 -0.10 51 6 0.06 -0.03 -0.10 -0.03 0.02 0.05 0.10 -0.08 -0.12 52 1 0.07 -0.06 -0.09 -0.03 0.01 0.05 0.01 0.19 -0.31 53 6 0.02 -0.07 0.06 -0.01 0.03 -0.03 0.01 -0.18 0.26 54 1 -0.06 -0.01 0.16 0.03 0.01 -0.08 -0.02 -0.18 0.31 55 6 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.02 -0.01 -0.04 56 6 0.01 -0.02 0.01 -0.01 0.01 -0.00 0.03 -0.07 0.02 57 1 0.02 0.03 -0.08 -0.01 -0.02 0.05 0.05 0.10 -0.27 58 1 -0.04 0.01 0.05 0.02 -0.00 -0.03 -0.12 0.03 0.17 59 1 -0.02 0.02 0.05 0.01 -0.01 -0.03 -0.08 0.06 0.18 60 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.02 -0.01 -0.03 61 1 -0.01 -0.02 0.00 0.01 0.02 -0.00 -0.08 -0.13 0.04 62 1 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.03 0.01 0.05 63 1 0.01 0.02 0.00 -0.00 -0.01 -0.00 0.03 0.11 0.01 64 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.03 65 1 0.02 -0.00 0.02 -0.01 0.00 -0.01 0.11 -0.01 0.13 66 1 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.11 0.03 -0.04 67 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.03 0.01 0.05 68 6 0.11 0.02 0.00 -0.03 0.00 -0.01 0.01 -0.01 0.00 69 6 -0.04 -0.09 0.01 -0.14 -0.36 0.01 -0.00 -0.01 -0.00 70 1 -0.03 -0.09 -0.01 -0.12 -0.37 0.06 0.02 -0.01 0.03 71 6 -0.06 0.09 -0.01 -0.00 0.01 0.01 -0.01 0.01 0.00 72 1 -0.06 0.10 0.01 0.05 0.02 -0.05 -0.02 0.01 -0.02 73 6 0.09 0.01 0.01 0.36 0.05 0.00 0.01 -0.01 -0.00 74 1 0.08 0.03 -0.02 0.37 0.05 0.05 0.02 -0.04 0.01 75 6 -0.05 -0.11 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.00 76 1 -0.06 -0.10 0.03 0.05 -0.01 -0.02 0.02 -0.01 0.00 77 6 -0.05 0.07 -0.00 -0.22 0.31 -0.02 -0.01 0.02 -0.00 78 1 -0.03 0.08 -0.02 -0.17 0.36 -0.01 -0.02 0.02 -0.01 112 113 114 A A A Frequencies -- 1033.4574 1043.7032 1048.0443 Red. masses -- 3.1156 1.6252 1.8591 Frc consts -- 1.9605 1.0431 1.2031 IR Inten -- 14.2734 7.8901 27.7534 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 -0.05 -0.03 0.04 -0.01 -0.00 0.01 -0.02 -0.03 0.03 7 7 0.00 0.04 -0.07 -0.01 0.00 -0.01 -0.03 -0.01 -0.03 8 7 -0.03 -0.03 -0.02 0.01 0.02 0.02 0.01 -0.01 -0.00 9 7 0.01 0.03 0.04 0.04 0.01 -0.01 -0.02 -0.00 -0.01 10 7 -0.08 0.11 0.01 -0.01 0.02 -0.00 0.03 -0.04 -0.01 11 7 0.03 -0.06 0.02 -0.00 -0.00 0.00 -0.01 0.03 -0.00 12 5 0.08 -0.06 -0.01 0.00 -0.04 -0.05 -0.00 0.07 -0.06 13 6 -0.07 -0.01 -0.07 -0.01 -0.01 0.00 -0.05 -0.04 0.02 14 6 0.05 0.02 0.04 0.02 0.01 0.01 0.07 0.04 0.03 15 1 0.02 0.12 -0.28 0.02 0.02 -0.03 0.07 0.07 -0.08 16 6 0.07 0.01 0.08 0.01 0.00 0.01 0.03 0.02 0.02 17 1 -0.11 -0.16 0.09 -0.03 -0.04 0.02 -0.10 -0.09 0.03 18 6 -0.03 -0.00 -0.02 -0.01 0.00 -0.02 -0.04 0.01 -0.04 19 6 -0.01 -0.01 0.05 -0.00 -0.01 0.03 -0.01 -0.02 0.09 20 1 -0.07 -0.07 -0.13 -0.06 -0.04 -0.09 -0.13 -0.12 -0.23 21 1 0.09 0.06 -0.02 0.07 0.05 -0.00 0.17 0.12 -0.02 22 1 0.11 0.12 0.08 0.07 0.09 0.04 0.19 0.22 0.12 23 6 -0.02 -0.01 -0.01 -0.02 0.01 -0.01 -0.05 0.02 -0.04 24 1 -0.01 0.03 0.08 0.04 -0.01 0.00 0.10 -0.04 0.02 25 1 0.08 -0.03 -0.09 0.05 -0.05 -0.03 0.15 -0.12 -0.11 26 1 -0.00 0.05 0.06 -0.04 0.04 0.10 -0.11 0.10 0.25 27 6 0.02 -0.01 -0.02 0.02 -0.00 -0.02 0.07 -0.00 -0.05 28 1 0.00 0.01 0.05 -0.06 0.05 0.01 -0.18 0.17 0.01 29 1 0.07 -0.08 0.06 0.07 -0.11 0.06 0.18 -0.30 0.16 30 1 -0.05 0.03 0.01 -0.05 0.00 0.03 -0.12 -0.02 0.08 31 6 -0.04 0.01 0.05 0.03 0.04 0.03 -0.01 -0.01 -0.01 32 6 0.02 -0.00 -0.02 -0.06 -0.02 0.02 0.00 0.01 0.00 33 1 0.02 0.14 0.18 -0.06 -0.02 0.01 0.00 -0.01 -0.00 34 6 0.05 -0.01 -0.05 -0.02 -0.01 -0.00 -0.00 0.01 0.01 35 1 -0.06 -0.08 -0.04 0.02 0.00 -0.01 0.04 0.02 0.01 36 6 -0.02 0.01 0.02 0.03 -0.02 -0.05 0.00 -0.01 0.02 37 6 -0.00 -0.03 -0.04 0.01 0.06 0.08 0.01 -0.03 -0.00 38 1 -0.10 0.00 0.12 0.22 -0.01 -0.25 -0.06 0.02 0.03 39 1 0.13 0.07 -0.07 -0.24 -0.16 0.13 -0.02 0.04 0.03 40 1 0.12 0.05 -0.02 -0.27 -0.11 0.05 0.11 0.04 -0.09 41 6 -0.02 0.02 0.01 0.03 -0.09 -0.01 0.02 0.04 -0.02 42 1 0.03 -0.02 -0.03 -0.13 0.13 -0.12 0.05 -0.07 0.15 43 1 -0.03 0.02 -0.12 0.16 -0.05 0.38 -0.10 -0.01 -0.09 44 1 0.04 -0.05 0.07 -0.05 0.17 -0.08 -0.07 -0.03 -0.11 45 6 0.01 -0.01 0.03 -0.05 0.01 -0.08 -0.02 -0.01 0.03 46 1 -0.00 0.02 -0.04 0.11 -0.20 0.09 0.05 -0.05 -0.05 47 1 -0.04 0.04 -0.03 0.13 -0.05 0.10 -0.05 0.15 -0.01 48 1 0.05 -0.12 -0.03 -0.12 0.39 0.07 0.07 -0.04 -0.03 49 6 -0.06 -0.02 0.17 -0.01 0.00 0.02 0.02 0.01 -0.07 50 1 -0.02 -0.08 0.18 -0.01 0.00 0.03 0.02 0.01 -0.07 51 6 0.06 0.01 -0.16 0.01 -0.00 -0.03 -0.03 -0.01 0.08 52 1 0.18 -0.32 0.06 0.03 -0.04 -0.00 -0.08 0.12 -0.00 53 6 0.03 0.02 -0.10 0.00 -0.01 -0.00 -0.01 -0.01 0.04 54 1 -0.21 0.21 0.18 -0.04 0.03 0.05 0.13 -0.12 -0.12 55 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 56 6 0.00 0.01 -0.00 0.01 -0.01 0.01 -0.02 0.01 -0.01 57 1 -0.01 -0.02 0.03 0.00 0.01 -0.04 0.00 -0.01 0.05 58 1 0.01 -0.00 -0.03 -0.02 0.01 0.02 0.03 -0.01 0.01 59 1 0.00 -0.01 -0.00 -0.02 0.01 0.04 0.04 0.01 -0.08 60 6 -0.02 0.01 0.01 -0.01 0.00 -0.00 0.04 -0.00 -0.01 61 1 0.07 0.10 -0.02 0.03 0.03 0.00 -0.08 -0.11 0.01 62 1 0.01 -0.05 -0.03 -0.01 -0.05 -0.01 0.01 0.11 0.03 63 1 0.00 -0.08 -0.00 0.01 -0.02 0.00 -0.02 0.08 0.00 64 6 -0.00 0.01 0.01 0.00 0.01 -0.00 -0.01 -0.02 0.01 65 1 -0.07 0.00 -0.07 -0.01 -0.01 -0.00 0.03 0.02 0.01 66 1 0.03 -0.03 0.01 -0.02 -0.01 -0.02 0.06 0.02 0.04 67 1 0.04 -0.01 -0.01 0.03 -0.01 0.03 -0.05 0.01 -0.05 68 6 0.06 -0.00 0.01 -0.01 -0.00 0.01 0.02 0.01 0.01 69 6 0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 70 1 0.05 -0.01 0.02 0.01 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 0.02 -0.00 72 1 -0.03 0.07 -0.01 -0.01 -0.02 -0.00 0.03 0.04 -0.00 73 6 -0.02 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 74 1 -0.02 -0.04 0.00 0.01 -0.02 0.00 -0.02 0.04 -0.00 75 6 -0.02 -0.06 0.00 0.01 0.01 -0.00 -0.01 -0.03 0.00 76 1 0.03 -0.08 0.00 0.01 0.01 -0.00 -0.01 -0.03 -0.01 77 6 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 78 1 0.00 0.01 0.00 -0.02 -0.01 0.02 0.04 0.02 0.03 115 116 117 A A A Frequencies -- 1049.5634 1051.0527 1051.2628 Red. masses -- 1.5411 1.6561 1.5016 Frc consts -- 1.0002 1.0779 0.9778 IR Inten -- 19.4006 15.5068 11.3080 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 -0.01 0.04 0.02 -0.01 0.00 0.00 -0.00 7 7 -0.00 -0.00 0.01 -0.03 -0.02 0.04 0.01 0.01 0.00 8 7 0.02 0.02 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.02 -0.00 -0.03 0.00 0.00 0.01 0.00 0.02 -0.00 10 7 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.02 0.02 -0.00 11 7 0.00 -0.02 -0.01 0.00 -0.01 0.01 0.01 0.01 0.03 12 5 -0.00 -0.04 0.00 0.00 -0.02 0.06 0.01 -0.03 0.01 13 6 0.02 0.01 0.01 0.06 0.01 0.06 0.01 0.01 -0.01 14 6 -0.02 -0.01 -0.01 -0.06 -0.02 -0.04 -0.02 -0.01 -0.00 15 1 -0.01 -0.03 0.07 -0.03 -0.09 0.16 -0.02 -0.01 0.01 16 6 -0.01 -0.00 -0.01 -0.03 -0.00 -0.04 -0.01 -0.00 -0.00 17 1 0.06 0.06 -0.02 0.22 0.20 -0.06 0.02 0.01 -0.01 18 6 0.01 -0.01 -0.01 0.02 -0.03 -0.04 0.01 -0.01 0.01 19 6 0.01 -0.01 -0.00 0.04 -0.06 0.04 0.01 0.00 -0.02 20 1 -0.03 0.01 -0.01 -0.17 -0.03 -0.14 0.02 0.04 0.06 21 1 0.03 0.05 0.06 0.21 0.24 0.20 -0.03 -0.01 0.03 22 1 -0.03 -0.00 -0.04 -0.06 0.09 -0.10 -0.07 -0.06 -0.05 23 6 0.00 0.03 0.01 -0.01 0.11 -0.00 0.02 0.00 0.01 24 1 0.04 -0.05 -0.08 0.21 -0.20 -0.27 -0.02 -0.00 -0.03 25 1 -0.05 -0.01 0.07 -0.10 -0.09 0.22 -0.06 0.04 0.06 26 1 -0.05 -0.02 0.04 -0.25 -0.02 0.27 0.02 -0.04 -0.06 27 6 -0.01 -0.01 -0.01 -0.01 -0.03 -0.06 -0.03 -0.00 0.01 28 1 0.03 -0.02 0.03 0.01 0.01 0.09 0.08 -0.07 0.02 29 1 0.02 0.01 0.01 0.16 -0.10 0.12 -0.04 0.10 -0.04 30 1 -0.04 0.07 -0.02 -0.20 0.22 -0.04 0.02 0.04 -0.04 31 6 0.03 -0.00 -0.03 -0.02 -0.00 0.01 -0.00 0.01 0.02 32 6 -0.03 -0.00 0.02 0.03 0.00 -0.02 -0.00 -0.00 -0.00 33 1 -0.03 -0.09 -0.11 0.03 0.03 0.01 -0.00 0.01 0.01 34 6 -0.02 0.01 0.03 0.01 -0.00 -0.01 0.00 -0.00 -0.01 35 1 0.16 0.07 0.02 -0.06 -0.04 -0.00 0.00 -0.03 0.01 36 6 0.02 -0.03 0.03 -0.01 0.01 -0.01 0.02 -0.02 0.01 37 6 0.03 -0.05 0.02 -0.01 0.01 -0.02 0.02 -0.02 0.03 38 1 -0.08 0.05 -0.00 0.00 -0.02 0.03 -0.01 0.03 -0.04 39 1 -0.15 0.06 0.12 0.08 -0.00 -0.06 -0.13 0.00 0.09 40 1 0.17 0.05 -0.20 -0.03 -0.01 0.07 0.05 0.01 -0.10 41 6 0.06 0.07 -0.04 -0.02 -0.01 0.02 0.03 0.02 -0.03 42 1 0.08 -0.12 0.34 -0.01 0.03 -0.10 0.01 -0.03 0.13 43 1 -0.19 -0.05 -0.09 0.05 0.02 -0.01 -0.06 -0.03 0.04 44 1 -0.19 -0.02 -0.29 0.07 -0.01 0.10 -0.11 0.03 -0.17 45 6 -0.07 -0.01 0.03 0.03 0.00 -0.00 -0.06 -0.01 0.00 46 1 0.15 -0.19 -0.08 -0.05 0.08 0.01 0.13 -0.18 -0.03 47 1 -0.07 0.34 0.02 0.01 -0.10 -0.02 -0.01 0.20 0.04 48 1 0.11 0.05 -0.04 -0.02 -0.06 0.00 0.04 0.12 -0.01 49 6 -0.01 -0.01 0.04 -0.01 -0.00 0.02 -0.02 0.02 0.01 50 1 -0.01 -0.01 0.04 -0.01 -0.00 0.02 -0.01 0.01 0.01 51 6 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 -0.01 -0.04 52 1 0.03 -0.05 -0.00 0.03 -0.05 0.00 0.04 -0.06 -0.00 53 6 0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 -0.01 -0.02 54 1 -0.06 0.06 0.08 -0.05 0.05 0.04 -0.02 0.00 0.00 55 6 0.01 0.02 -0.02 -0.00 -0.01 0.01 -0.03 -0.04 0.03 56 6 0.03 -0.02 0.02 -0.01 0.01 -0.01 -0.06 0.04 -0.04 57 1 0.00 0.03 -0.14 -0.01 -0.02 0.05 0.00 -0.06 0.25 58 1 -0.07 0.03 0.02 0.03 -0.01 -0.03 0.13 -0.06 -0.01 59 1 -0.07 0.00 0.17 0.02 -0.01 -0.04 0.14 0.00 -0.32 60 6 -0.06 0.01 0.00 0.01 -0.00 0.01 0.10 -0.01 -0.01 61 1 0.12 0.15 0.00 -0.01 -0.01 -0.01 -0.21 -0.26 0.00 62 1 -0.04 -0.19 -0.03 0.02 0.05 -0.01 0.06 0.33 0.06 63 1 0.05 -0.10 0.00 -0.02 -0.01 -0.00 -0.07 0.20 -0.00 64 6 0.02 0.03 -0.02 -0.01 -0.01 0.00 -0.03 -0.04 0.06 65 1 -0.03 -0.04 0.03 0.01 0.01 -0.01 -0.00 0.08 -0.11 66 1 -0.13 -0.03 -0.07 0.03 0.01 0.02 0.28 0.03 0.15 67 1 0.10 -0.02 0.11 -0.03 0.01 -0.03 -0.13 0.02 -0.21 68 6 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 69 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.02 -0.01 0.00 71 6 0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 72 1 -0.02 -0.04 0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 73 6 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 74 1 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.00 -0.02 0.00 75 6 0.01 0.02 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 76 1 -0.00 0.03 0.00 0.00 0.01 0.00 0.02 -0.01 0.00 77 6 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 78 1 -0.03 -0.02 -0.00 -0.01 -0.00 -0.02 -0.01 0.00 -0.01 118 119 120 A A A Frequencies -- 1053.6072 1055.7614 1058.2468 Red. masses -- 1.4489 1.9298 2.2172 Frc consts -- 0.9477 1.2673 1.4629 IR Inten -- 6.5321 36.0565 62.5942 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 0.04 0.03 -0.02 7 7 -0.00 -0.00 0.00 0.00 -0.03 0.02 0.01 -0.03 0.03 8 7 0.01 0.01 0.00 0.04 0.04 0.01 -0.07 -0.05 -0.01 9 7 -0.00 -0.01 -0.01 -0.01 -0.04 -0.03 0.01 0.05 0.04 10 7 -0.00 -0.00 0.00 -0.02 0.04 0.00 0.00 -0.02 0.01 11 7 0.03 0.01 -0.00 -0.00 -0.01 0.02 0.01 -0.01 -0.01 12 5 -0.00 -0.01 -0.01 0.01 -0.08 0.01 -0.01 0.04 0.12 13 6 0.00 -0.00 0.00 0.05 0.01 0.04 0.07 0.02 0.05 14 6 0.00 0.00 -0.00 -0.04 -0.02 -0.03 -0.08 -0.03 -0.06 15 1 0.00 -0.00 0.01 -0.03 -0.07 0.12 -0.07 -0.08 0.09 16 6 -0.00 0.00 -0.00 -0.02 -0.00 -0.02 -0.03 -0.01 -0.03 17 1 0.01 0.01 -0.00 0.10 0.13 -0.02 0.16 0.20 -0.03 18 6 -0.00 0.00 -0.00 -0.04 0.03 0.01 -0.03 0.03 0.01 19 6 -0.00 -0.00 0.00 -0.04 0.03 0.03 -0.04 0.03 0.01 20 1 -0.01 -0.01 -0.01 0.04 -0.06 -0.05 0.05 -0.03 -0.01 21 1 0.01 0.01 -0.00 -0.04 -0.10 -0.16 -0.06 -0.11 -0.14 22 1 0.01 0.01 0.01 0.16 0.08 0.15 0.12 0.04 0.12 23 6 -0.00 0.00 -0.00 -0.03 -0.05 -0.04 -0.02 -0.04 -0.03 24 1 0.01 -0.00 -0.00 -0.03 0.08 0.15 -0.04 0.07 0.13 25 1 0.01 -0.01 -0.01 0.18 -0.05 -0.22 0.14 -0.03 -0.17 26 1 -0.01 0.01 0.02 0.06 0.08 0.03 0.07 0.06 -0.01 27 6 0.00 0.00 -0.00 0.08 0.03 0.00 0.07 0.03 0.01 28 1 -0.01 0.01 -0.00 -0.27 0.19 -0.14 -0.24 0.16 -0.14 29 1 0.01 -0.02 0.01 0.02 -0.22 0.04 -0.01 -0.17 0.02 30 1 -0.01 -0.00 0.01 0.06 -0.25 0.14 0.07 -0.24 0.12 31 6 0.01 -0.00 -0.02 0.05 -0.01 -0.05 -0.09 0.01 0.07 32 6 -0.01 0.00 0.01 -0.05 -0.00 0.04 0.10 0.01 -0.08 33 1 -0.01 -0.03 -0.04 -0.05 -0.14 -0.17 0.10 0.19 0.19 34 6 -0.01 0.00 0.01 -0.03 0.01 0.04 0.04 -0.02 -0.06 35 1 0.04 0.04 -0.00 0.20 0.15 0.00 -0.32 -0.24 0.01 36 6 -0.00 0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.01 0.01 37 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 38 1 -0.00 -0.01 0.01 -0.01 -0.01 0.03 -0.01 0.02 -0.02 39 1 0.03 0.00 -0.02 0.06 0.01 -0.04 -0.07 0.01 0.05 40 1 -0.01 -0.00 0.02 -0.00 0.00 0.03 0.04 0.01 -0.07 41 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.02 42 1 0.01 -0.00 -0.02 0.03 -0.02 0.01 -0.02 0.02 0.01 43 1 0.00 0.01 -0.02 -0.02 0.02 -0.07 0.00 -0.02 0.05 44 1 0.03 -0.02 0.04 0.04 -0.04 0.06 -0.06 0.04 -0.08 45 6 0.02 0.00 0.00 0.04 0.00 0.01 -0.06 -0.01 -0.01 46 1 -0.05 0.06 0.01 -0.10 0.14 0.02 0.15 -0.20 -0.04 47 1 -0.00 -0.06 -0.02 -0.02 -0.10 -0.04 0.01 0.18 0.05 48 1 -0.01 -0.05 0.00 -0.02 -0.11 0.00 0.04 0.13 -0.01 49 6 0.00 -0.02 0.02 -0.03 0.02 0.04 0.01 -0.02 -0.00 50 1 0.01 -0.01 0.03 -0.02 0.02 0.04 0.00 -0.01 -0.00 51 6 -0.00 0.01 -0.00 0.03 -0.01 -0.07 -0.01 0.01 0.01 52 1 -0.00 0.00 -0.00 0.06 -0.10 -0.01 -0.01 0.01 0.01 53 6 -0.01 0.00 0.00 0.01 -0.00 -0.02 -0.01 0.02 -0.01 54 1 -0.04 0.01 0.02 -0.08 0.07 0.09 -0.02 0.03 0.00 55 6 -0.04 -0.01 -0.05 0.00 -0.01 0.02 -0.00 0.01 -0.01 56 6 -0.03 -0.09 -0.00 -0.01 0.03 -0.01 0.00 -0.02 0.01 57 1 0.11 0.12 -0.17 -0.02 -0.04 0.11 0.01 0.02 -0.06 58 1 -0.10 -0.02 0.38 0.06 -0.02 -0.08 -0.03 0.01 0.05 59 1 0.02 0.15 -0.06 0.04 -0.03 -0.08 -0.02 0.02 0.04 60 6 0.02 0.01 -0.09 0.02 -0.00 0.02 -0.02 0.01 -0.01 61 1 -0.06 -0.15 0.12 -0.04 -0.03 -0.03 0.04 0.04 0.02 62 1 -0.13 -0.12 0.12 0.05 0.12 -0.01 -0.03 -0.08 0.01 63 1 0.18 0.36 0.05 -0.06 -0.03 -0.01 0.04 0.01 0.01 64 6 0.00 0.08 0.09 -0.01 -0.03 0.00 0.00 0.02 0.01 65 1 -0.33 -0.04 -0.30 0.06 0.03 0.01 -0.06 -0.02 -0.04 66 1 0.26 -0.18 0.08 0.04 0.04 0.03 -0.01 -0.04 -0.01 67 1 0.35 -0.09 0.05 -0.11 0.02 -0.08 0.08 -0.02 0.05 68 6 -0.01 -0.00 0.00 -0.02 -0.01 0.00 0.01 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 -0.02 0.01 -0.00 -0.06 0.04 -0.02 0.01 -0.01 -0.01 71 6 0.01 -0.02 0.00 0.01 -0.06 0.00 -0.00 0.02 0.00 72 1 -0.02 -0.04 0.00 -0.09 -0.13 0.01 0.03 0.04 -0.00 73 6 0.01 0.00 0.00 0.04 -0.00 0.00 -0.01 0.00 -0.00 74 1 0.01 -0.00 -0.00 0.05 -0.04 0.00 -0.01 0.02 0.00 75 6 0.00 0.02 -0.00 0.01 0.07 -0.00 -0.00 -0.02 0.00 76 1 -0.02 0.03 -0.00 -0.06 0.11 -0.00 0.01 -0.03 0.01 77 6 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 78 1 -0.02 -0.02 -0.00 -0.10 -0.07 -0.01 0.04 0.02 -0.04 121 122 123 A A A Frequencies -- 1062.5927 1108.0360 1130.3528 Red. masses -- 2.2145 1.6492 1.4629 Frc consts -- 1.4732 1.1930 1.1013 IR Inten -- 12.1604 1.2301 1.0993 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 0.00 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 -0.02 8 7 0.03 0.03 0.02 0.00 0.00 -0.00 0.02 -0.01 -0.03 9 7 0.00 -0.02 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.01 10 7 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 11 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 12 5 -0.08 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 13 6 0.05 0.02 0.01 0.00 0.00 -0.00 -0.10 -0.03 -0.06 14 6 -0.04 -0.02 -0.02 -0.01 -0.01 -0.00 0.02 -0.01 0.06 15 1 -0.03 -0.05 0.08 -0.01 -0.01 0.01 0.09 -0.20 0.60 16 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.05 0.03 0.00 17 1 0.08 0.08 -0.01 0.03 0.03 -0.00 0.36 0.28 -0.01 18 6 -0.01 0.00 0.00 -0.00 0.00 0.00 0.02 0.02 -0.00 19 6 -0.01 0.00 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 -0.02 -0.02 -0.03 21 1 -0.01 -0.02 -0.03 -0.00 -0.00 0.00 0.01 0.00 -0.02 22 1 0.02 0.01 0.02 -0.00 -0.00 -0.00 0.00 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 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.02 0.02 0.03 25 1 0.02 -0.00 -0.03 -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 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 28 1 -0.05 0.03 -0.04 -0.00 -0.00 -0.00 0.00 -0.02 -0.03 29 1 -0.01 -0.03 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 30 1 0.02 -0.05 0.03 0.00 -0.00 0.00 0.02 0.00 -0.01 31 6 0.06 0.01 -0.03 0.00 0.00 0.00 0.07 -0.00 -0.05 32 6 -0.05 -0.01 0.03 -0.01 -0.01 0.01 -0.02 0.02 0.04 33 1 -0.05 -0.11 -0.11 -0.02 -0.03 -0.03 -0.03 0.26 0.39 34 6 -0.02 -0.00 0.02 0.00 0.00 0.00 -0.04 -0.02 0.01 35 1 0.16 0.10 -0.01 0.08 0.04 -0.01 -0.28 -0.14 0.04 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 -0.00 0.00 0.00 0.00 -0.00 0.02 0.00 -0.03 39 1 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 40 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 -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 0.00 -0.00 0.00 0.00 0.01 -0.01 0.03 43 1 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.02 -0.01 -0.01 44 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.02 45 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 46 1 -0.04 0.05 0.02 -0.00 0.00 0.01 -0.00 0.02 -0.01 47 1 0.00 -0.05 -0.01 0.00 -0.00 0.00 -0.01 -0.01 -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 -0.02 0.03 0.00 0.03 -0.05 0.00 51 6 -0.00 0.00 -0.00 0.01 -0.01 -0.02 -0.00 -0.00 0.01 52 1 0.01 -0.01 0.01 0.03 -0.06 0.02 0.00 -0.01 0.01 53 6 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 54 1 -0.01 0.01 0.01 -0.08 0.06 0.09 0.04 -0.03 -0.05 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 -0.00 -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 0.01 0.00 0.00 -0.01 -0.00 -0.01 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 0.06 -0.05 0.00 -0.10 -0.06 0.00 -0.00 -0.00 -0.00 70 1 0.35 -0.17 0.05 -0.44 0.07 -0.04 -0.01 0.00 0.01 71 6 -0.04 0.17 -0.01 0.06 -0.05 0.00 0.00 -0.00 0.00 72 1 0.26 0.40 -0.02 0.31 0.13 0.01 0.01 0.01 -0.00 73 6 -0.13 -0.03 -0.00 -0.01 0.08 -0.00 -0.00 0.00 0.00 74 1 -0.14 -0.08 -0.00 -0.07 0.55 -0.03 -0.00 0.01 0.00 75 6 0.01 -0.15 0.01 -0.05 -0.07 0.00 -0.00 -0.00 -0.00 76 1 0.40 -0.33 0.02 -0.28 0.01 -0.02 -0.00 0.00 -0.00 77 6 0.03 0.08 -0.00 0.12 -0.03 0.00 0.00 0.00 0.00 78 1 0.23 0.22 0.03 0.41 0.17 0.04 0.01 0.01 0.00 124 125 126 A A A Frequencies -- 1135.6324 1141.2719 1148.2177 Red. masses -- 1.3413 1.5140 1.5450 Frc consts -- 1.0192 1.1619 1.2001 IR Inten -- 27.5155 36.2279 221.6674 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 -0.02 -0.01 -0.00 7 7 -0.00 -0.00 0.00 0.01 -0.00 0.02 -0.01 -0.00 -0.02 8 7 0.00 0.00 -0.00 0.03 -0.00 -0.02 -0.02 -0.01 0.00 9 7 -0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.02 0.01 0.02 10 7 -0.01 0.01 0.02 0.02 -0.06 0.05 0.02 -0.07 0.05 11 7 -0.01 0.00 0.03 0.04 -0.04 -0.05 0.06 -0.05 -0.06 12 5 0.00 -0.02 0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 13 6 0.01 0.01 0.00 0.05 0.01 0.04 -0.05 -0.01 -0.04 14 6 -0.01 -0.00 -0.01 -0.00 0.01 -0.03 0.02 -0.00 0.03 15 1 -0.02 0.02 -0.06 -0.03 0.09 -0.26 0.05 -0.10 0.30 16 6 -0.00 -0.00 -0.00 -0.03 -0.02 -0.00 0.03 0.02 0.00 17 1 0.01 0.01 -0.00 -0.23 -0.18 0.00 0.21 0.17 -0.01 18 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.02 -0.01 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 0.00 0.00 0.01 0.01 0.00 0.01 -0.02 -0.01 -0.03 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 -0.00 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 -0.01 -0.01 -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 -0.01 -0.00 0.01 0.02 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 -0.01 0.01 -0.01 0.02 -0.01 30 1 0.00 -0.00 0.00 -0.01 0.00 0.00 0.02 0.01 -0.01 31 6 0.00 0.00 -0.00 0.08 -0.00 -0.06 -0.05 0.01 0.05 32 6 -0.00 0.00 0.00 -0.02 0.03 0.05 0.01 -0.02 -0.03 33 1 -0.00 0.01 0.02 -0.03 0.28 0.41 0.02 -0.19 -0.27 34 6 -0.00 -0.00 0.00 -0.05 -0.02 0.01 0.04 0.02 -0.01 35 1 0.01 0.01 -0.00 -0.32 -0.16 0.05 0.29 0.15 -0.04 36 6 -0.00 0.00 0.00 -0.02 -0.01 -0.00 0.02 0.02 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 -0.03 -0.02 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 -0.01 -0.01 0.01 0.00 0.01 41 6 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 42 1 -0.00 0.00 0.00 0.02 -0.02 0.04 -0.02 0.02 -0.03 43 1 -0.00 -0.00 0.00 -0.02 -0.00 -0.02 0.02 0.00 0.02 44 1 -0.00 0.00 -0.00 -0.01 -0.02 -0.02 0.01 0.02 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 -0.01 0.03 -0.02 0.00 -0.02 0.02 47 1 0.00 -0.00 0.00 -0.02 -0.01 -0.01 0.02 0.00 0.01 48 1 -0.00 0.00 0.00 0.00 -0.03 -0.00 -0.00 0.03 0.00 49 6 -0.03 -0.02 0.11 -0.01 0.02 0.01 -0.01 0.02 0.01 50 1 -0.00 -0.07 0.12 -0.25 0.36 0.05 -0.30 0.41 0.05 51 6 -0.02 0.06 -0.05 0.01 0.01 -0.04 0.01 0.02 -0.04 52 1 -0.18 0.53 -0.38 -0.06 0.21 -0.19 -0.10 0.31 -0.25 53 6 0.05 -0.05 -0.04 -0.01 -0.01 0.03 -0.00 -0.01 0.03 54 1 0.40 -0.32 -0.46 -0.18 0.13 0.23 -0.16 0.11 0.22 55 6 0.02 -0.01 -0.02 -0.01 0.01 -0.00 -0.00 0.00 -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 -0.01 0.03 -0.02 -0.04 0.08 -0.02 -0.05 0.11 58 1 0.01 -0.01 0.01 0.02 -0.01 -0.03 0.03 -0.01 -0.04 59 1 -0.00 -0.01 0.00 0.02 -0.01 -0.03 0.02 -0.02 -0.04 60 6 -0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 61 1 0.01 0.01 0.01 0.02 0.04 -0.02 0.03 0.06 -0.03 62 1 0.00 -0.01 -0.01 0.01 0.00 -0.02 0.02 -0.00 -0.03 63 1 0.00 -0.02 -0.00 -0.01 -0.03 -0.00 -0.01 -0.05 -0.00 64 6 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 65 1 -0.01 -0.01 0.02 -0.03 0.01 -0.05 -0.04 0.01 -0.06 66 1 0.01 -0.01 -0.00 0.04 -0.00 0.02 0.05 -0.01 0.02 67 1 0.01 -0.01 0.00 0.01 -0.00 -0.02 0.02 -0.01 -0.03 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 -0.05 0.01 -0.01 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 0.01 -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 -0.01 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 -0.00 127 128 129 A A A Frequencies -- 1172.7082 1173.3503 1175.2683 Red. masses -- 1.8075 1.0991 1.9760 Frc consts -- 1.4645 0.8916 1.6081 IR Inten -- 78.2776 4.1169 80.2628 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 -0.04 0.01 -0.09 -0.01 0.00 -0.02 0.01 -0.01 0.04 7 7 0.14 0.09 0.04 0.02 0.02 0.01 -0.07 -0.04 -0.02 8 7 -0.02 0.01 0.04 -0.00 0.00 0.01 -0.04 0.04 0.08 9 7 0.06 0.02 -0.02 0.01 0.00 -0.00 0.17 0.05 -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 -0.02 0.03 -0.00 -0.01 0.01 0.00 -0.02 -0.06 13 6 -0.01 -0.02 0.04 -0.00 -0.00 0.01 -0.01 0.01 -0.02 14 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 15 1 0.05 -0.15 0.45 0.01 -0.03 0.08 -0.01 0.06 -0.16 16 6 -0.04 -0.01 -0.04 -0.01 -0.00 -0.01 0.03 0.01 0.02 17 1 -0.46 -0.35 -0.03 -0.08 -0.06 -0.01 0.22 0.16 0.02 18 6 0.04 0.02 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 19 6 -0.03 -0.03 0.02 -0.01 -0.01 0.00 0.01 0.01 -0.01 20 1 -0.09 -0.09 -0.14 -0.02 -0.02 -0.03 0.04 0.04 0.06 21 1 0.07 0.03 -0.05 0.01 0.01 -0.01 -0.02 -0.01 0.02 22 1 0.04 0.08 0.02 0.01 0.02 0.00 -0.02 -0.03 -0.01 23 6 -0.03 -0.03 -0.01 -0.01 -0.00 -0.00 0.01 0.01 0.01 24 1 -0.01 0.05 0.13 -0.00 0.01 0.02 -0.00 -0.02 -0.05 25 1 0.07 -0.02 -0.10 0.01 -0.00 -0.02 -0.03 0.02 0.04 26 1 0.03 0.08 0.06 0.01 0.01 0.01 -0.01 -0.03 -0.03 27 6 -0.03 -0.02 -0.02 -0.00 -0.00 -0.00 0.01 0.01 0.01 28 1 0.11 -0.05 0.11 0.02 -0.01 0.02 -0.04 0.02 -0.05 29 1 0.05 0.05 0.03 0.01 0.01 0.01 -0.02 -0.02 -0.01 30 1 -0.04 0.09 -0.05 -0.01 0.02 -0.01 0.02 -0.04 0.02 31 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.03 -0.04 32 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 33 1 0.01 -0.13 -0.20 0.00 -0.03 -0.04 -0.00 -0.27 -0.38 34 6 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.05 0.01 0.05 35 1 -0.20 -0.09 0.04 -0.04 -0.02 0.01 -0.57 -0.26 0.13 36 6 0.02 0.01 -0.00 0.00 0.00 -0.00 0.05 0.01 -0.02 37 6 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.04 -0.03 -0.01 38 1 -0.06 -0.00 0.06 -0.01 -0.00 0.01 -0.13 -0.01 0.15 39 1 0.03 0.03 -0.01 0.01 0.01 -0.00 0.06 0.07 -0.03 40 1 0.04 0.02 0.02 0.01 0.00 0.00 0.08 0.04 0.04 41 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.04 -0.01 0.02 42 1 -0.00 0.01 -0.07 -0.00 0.00 -0.01 0.01 0.02 -0.16 43 1 0.03 0.02 -0.03 0.01 0.00 -0.00 0.06 0.04 -0.07 44 1 0.03 -0.00 0.05 0.01 -0.00 0.01 0.07 -0.02 0.12 45 6 -0.02 -0.00 0.01 -0.00 -0.00 0.00 -0.04 -0.00 0.02 46 1 0.04 -0.05 -0.03 0.01 -0.01 -0.01 0.10 -0.10 -0.08 47 1 -0.01 0.05 0.01 -0.00 0.01 0.00 -0.03 0.13 0.02 48 1 0.04 0.01 -0.02 0.01 0.00 -0.00 0.09 0.01 -0.04 49 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 50 1 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.03 0.04 0.01 51 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 52 1 -0.01 0.04 -0.03 -0.00 0.00 -0.00 -0.01 0.03 -0.02 53 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 54 1 0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.01 0.00 0.02 55 6 0.01 -0.01 -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 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.01 0.02 58 1 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -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 0.00 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 0.01 -0.00 62 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 63 1 0.00 -0.01 0.00 0.00 -0.00 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 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.01 66 1 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 67 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 68 6 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 69 6 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 70 1 -0.07 0.03 -0.01 0.16 -0.08 0.02 -0.01 0.01 0.00 71 6 0.01 0.01 0.00 -0.03 -0.02 0.00 0.00 -0.00 -0.00 72 1 0.13 0.09 0.00 -0.40 -0.29 -0.00 0.01 0.01 0.00 73 6 0.00 -0.02 0.00 -0.01 0.06 -0.00 -0.00 0.00 0.00 74 1 0.02 -0.18 0.01 -0.08 0.67 -0.03 -0.00 0.00 -0.00 75 6 -0.01 0.00 -0.00 0.03 -0.01 0.00 -0.00 0.00 -0.00 76 1 -0.13 0.05 -0.01 0.43 -0.18 0.03 -0.00 0.00 0.00 77 6 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 78 1 0.04 0.03 -0.00 -0.10 -0.08 -0.01 0.01 0.01 0.01 130 131 132 A A A Frequencies -- 1205.0140 1212.4856 1214.6599 Red. masses -- 2.9384 1.5158 2.4885 Frc consts -- 2.5139 1.3130 2.1632 IR Inten -- 69.0778 113.5686 165.7009 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 0.03 0.00 0.01 -0.03 0.00 -0.04 0.12 7 7 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 8 7 -0.01 -0.02 -0.02 0.00 0.01 0.01 0.01 0.05 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 0.01 -0.02 0.04 -0.02 0.00 -0.01 0.01 11 7 0.01 -0.01 -0.00 0.01 -0.00 -0.02 -0.00 0.00 0.01 12 5 -0.20 -0.03 -0.00 0.04 -0.01 0.01 0.05 0.01 -0.07 13 6 0.05 0.03 0.00 -0.02 -0.01 -0.00 0.03 0.01 0.02 14 6 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.02 15 1 -0.02 -0.01 -0.03 0.01 -0.00 0.03 -0.05 0.02 -0.11 16 6 -0.02 -0.00 -0.02 0.01 -0.00 0.02 -0.04 0.01 -0.07 17 1 0.09 0.09 -0.03 -0.04 -0.05 0.02 0.15 0.17 -0.09 18 6 0.02 0.03 -0.02 -0.02 -0.03 0.02 0.09 0.15 -0.10 19 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.03 -0.06 0.05 20 1 -0.04 -0.03 -0.05 0.04 0.02 0.05 -0.16 -0.11 -0.20 21 1 0.04 0.02 -0.02 -0.04 -0.02 0.02 0.17 0.10 -0.07 22 1 0.01 0.05 -0.00 -0.01 -0.04 0.01 0.04 0.20 -0.04 23 6 -0.01 -0.02 0.01 0.01 0.01 -0.01 -0.03 -0.07 0.03 24 1 -0.04 0.03 0.05 0.03 -0.03 -0.04 -0.16 0.13 0.20 25 1 0.00 0.03 -0.03 -0.00 -0.03 0.03 0.01 0.13 -0.13 26 1 0.04 0.02 -0.02 -0.03 -0.02 0.01 0.15 0.09 -0.06 27 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.04 -0.05 0.04 28 1 0.04 -0.04 0.00 -0.04 0.04 -0.01 0.17 -0.18 0.04 29 1 -0.00 0.04 -0.01 -0.00 -0.04 0.00 0.02 0.17 -0.01 30 1 0.03 0.02 -0.03 -0.02 -0.02 0.02 0.11 0.09 -0.12 31 6 0.05 0.02 -0.01 -0.01 -0.00 0.00 -0.03 -0.00 0.02 32 6 -0.02 -0.01 0.01 0.01 0.00 -0.00 0.02 0.00 -0.01 33 1 -0.03 0.01 0.03 0.01 -0.01 -0.02 0.03 -0.03 -0.06 34 6 -0.02 0.00 0.02 0.01 -0.00 -0.01 0.02 -0.02 -0.04 35 1 0.07 0.05 0.01 -0.02 -0.02 -0.01 -0.13 -0.10 -0.02 36 6 0.02 0.02 0.01 -0.01 -0.01 -0.01 -0.07 -0.09 -0.05 37 6 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.03 0.04 0.02 38 1 -0.04 -0.00 0.04 0.02 0.00 -0.02 0.11 0.00 -0.10 39 1 0.02 0.03 -0.01 -0.01 -0.02 0.00 -0.07 -0.11 0.02 40 1 0.03 0.02 0.01 -0.02 -0.01 -0.01 -0.11 -0.05 -0.04 41 6 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.02 0.04 0.01 42 1 -0.03 0.02 -0.04 0.01 -0.01 0.02 0.08 -0.07 0.13 43 1 0.03 0.00 0.02 -0.01 -0.00 -0.00 -0.09 -0.02 -0.04 44 1 0.01 0.03 0.01 -0.01 -0.01 -0.01 -0.03 -0.10 -0.04 45 6 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.03 0.03 0.02 46 1 0.02 -0.04 0.01 -0.01 0.02 -0.00 -0.07 0.14 -0.02 47 1 0.02 0.01 0.02 -0.01 -0.01 -0.01 -0.07 -0.04 -0.07 48 1 0.01 0.03 -0.00 -0.01 -0.01 0.00 -0.04 -0.09 0.01 49 6 0.01 -0.00 -0.01 0.00 0.01 -0.02 -0.00 -0.00 0.01 50 1 0.02 -0.00 -0.01 0.03 -0.03 -0.03 -0.01 0.01 0.01 51 6 -0.01 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 0.01 0.00 0.00 -0.02 0.04 0.00 0.01 -0.01 54 1 -0.00 0.00 -0.00 0.01 -0.04 0.03 -0.00 0.01 -0.01 55 6 -0.00 0.01 0.01 0.07 -0.08 -0.04 -0.03 0.03 0.01 56 6 0.00 -0.00 -0.00 -0.03 0.04 0.01 0.01 -0.01 -0.00 57 1 0.01 0.01 -0.01 -0.04 -0.06 0.18 0.01 0.02 -0.06 58 1 -0.01 0.00 0.00 0.11 -0.04 -0.04 -0.04 0.02 0.01 59 1 0.00 0.01 -0.00 0.03 -0.10 -0.06 -0.01 0.03 0.03 60 6 0.00 -0.00 -0.00 -0.03 0.03 0.02 0.01 -0.01 -0.01 61 1 -0.00 -0.01 0.01 0.09 0.14 -0.01 -0.03 -0.05 0.00 62 1 -0.01 -0.00 0.01 0.03 -0.07 -0.08 -0.01 0.03 0.03 63 1 0.00 0.01 0.00 0.06 -0.10 0.00 -0.02 0.03 -0.00 64 6 0.00 -0.00 -0.00 -0.02 0.03 0.02 0.01 -0.01 -0.01 65 1 0.00 -0.00 0.00 -0.13 -0.01 -0.11 0.05 0.00 0.04 66 1 -0.01 0.01 -0.00 0.06 -0.10 0.00 -0.02 0.04 0.00 67 1 -0.01 0.00 0.01 0.09 -0.03 -0.05 -0.03 0.01 0.02 68 6 0.29 0.01 0.00 -0.07 0.00 -0.00 -0.07 0.00 0.00 69 6 0.05 0.00 0.00 0.04 -0.03 0.00 0.01 -0.01 -0.00 70 1 -0.01 0.04 -0.00 0.47 -0.21 0.04 0.23 -0.11 0.03 71 6 -0.10 0.03 -0.01 -0.01 -0.03 0.00 0.00 -0.02 0.00 72 1 -0.54 -0.28 -0.01 -0.25 -0.20 -0.00 -0.06 -0.07 -0.00 73 6 0.03 -0.01 0.00 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 74 1 0.02 -0.01 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 75 6 -0.11 -0.05 -0.00 -0.02 0.02 -0.00 0.00 0.02 -0.00 76 1 -0.59 0.15 -0.03 -0.34 0.16 -0.02 -0.10 0.06 -0.01 77 6 0.07 0.04 0.00 0.03 0.03 -0.00 0.01 0.01 -0.00 78 1 0.04 0.00 0.00 0.40 0.30 0.02 0.19 0.15 0.02 133 134 135 A A A Frequencies -- 1215.8048 1224.0940 1240.6920 Red. masses -- 1.9937 2.6099 2.9085 Frc consts -- 1.7363 2.3041 2.6378 IR Inten -- 160.2136 219.0245 30.6778 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 -0.01 0.02 -0.01 0.07 -0.02 -0.05 0.09 7 7 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.04 0.02 0.06 8 7 -0.00 -0.03 -0.05 0.02 -0.05 -0.09 0.01 0.01 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 0.05 0.03 0.01 0.05 0.03 0.01 0.01 0.01 -0.04 13 6 -0.01 -0.01 -0.01 0.02 -0.00 0.03 -0.01 0.06 -0.12 14 6 0.01 0.00 0.00 -0.02 -0.01 -0.02 -0.01 -0.02 0.03 15 1 0.01 -0.00 0.02 -0.04 0.04 -0.15 -0.05 0.05 -0.19 16 6 0.00 0.00 0.01 -0.02 -0.00 -0.04 -0.06 -0.02 -0.06 17 1 -0.03 -0.03 0.01 0.07 0.08 -0.05 0.19 0.19 -0.07 18 6 -0.01 -0.02 0.02 0.04 0.10 -0.08 0.24 -0.12 0.14 19 6 0.00 0.01 -0.01 -0.01 -0.04 0.03 -0.09 0.05 -0.03 20 1 0.02 0.01 0.02 -0.11 -0.06 -0.12 0.14 -0.15 -0.11 21 1 -0.02 -0.02 0.00 0.12 0.08 -0.03 -0.16 -0.23 -0.31 22 1 -0.01 -0.02 0.00 0.02 0.13 -0.03 0.06 -0.11 0.14 23 6 0.00 0.01 -0.01 -0.01 -0.04 0.02 -0.09 0.04 -0.06 24 1 0.03 -0.02 -0.02 -0.12 0.08 0.11 0.26 -0.05 0.14 25 1 0.00 -0.02 0.01 -0.01 0.10 -0.07 0.16 -0.25 -0.06 26 1 -0.02 -0.01 0.02 0.10 0.05 -0.06 -0.13 0.17 0.33 27 6 0.00 0.01 -0.01 -0.02 -0.03 0.03 -0.05 0.03 -0.05 28 1 -0.02 0.02 -0.00 0.11 -0.12 0.02 -0.11 0.10 0.00 29 1 0.00 -0.02 0.00 0.01 0.10 -0.01 -0.02 0.11 -0.04 30 1 -0.02 -0.01 0.01 0.08 0.05 -0.07 -0.15 0.19 -0.05 31 6 0.01 -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 -0.02 0.02 0.04 -0.04 0.10 0.17 -0.00 -0.01 -0.00 34 6 -0.01 0.02 0.03 -0.03 0.02 0.05 0.00 0.00 -0.00 35 1 0.08 0.07 0.02 0.14 0.12 0.04 -0.02 -0.01 0.00 36 6 0.06 0.07 0.03 0.10 0.15 0.09 -0.01 0.02 0.02 37 6 -0.02 -0.03 -0.02 -0.04 -0.06 -0.04 0.00 -0.01 -0.00 38 1 -0.09 -0.00 0.09 -0.17 -0.00 0.16 -0.01 0.00 -0.01 39 1 0.05 0.09 -0.01 0.11 0.18 -0.03 0.02 0.02 -0.01 40 1 0.09 0.04 0.04 0.19 0.09 0.05 0.03 0.02 -0.03 41 6 -0.02 -0.03 -0.01 -0.03 -0.07 -0.02 0.00 -0.01 -0.01 42 1 -0.05 0.05 -0.11 -0.13 0.12 -0.20 -0.03 0.02 -0.01 43 1 0.08 0.02 0.02 0.15 0.03 0.08 0.01 -0.01 0.03 44 1 0.03 0.07 0.04 0.03 0.18 0.05 -0.01 0.03 -0.02 45 6 -0.03 -0.02 -0.01 -0.04 -0.05 -0.04 0.00 -0.01 -0.01 46 1 0.06 -0.11 0.01 0.11 -0.22 0.04 0.01 -0.03 0.02 47 1 0.05 0.04 0.05 0.12 0.05 0.12 0.02 -0.02 0.01 48 1 0.04 0.07 -0.01 0.06 0.14 -0.02 -0.01 0.01 0.00 49 6 -0.01 -0.01 0.04 0.00 0.01 -0.02 0.00 0.00 -0.01 50 1 -0.06 0.06 0.05 0.05 -0.05 -0.03 0.01 -0.01 -0.01 51 6 0.01 0.01 -0.04 -0.01 -0.01 0.03 -0.00 -0.00 0.00 52 1 0.02 0.00 -0.05 0.01 -0.05 0.06 0.00 -0.02 0.01 53 6 0.00 0.03 -0.05 -0.00 -0.01 0.03 -0.00 -0.00 0.01 54 1 -0.02 0.06 -0.04 0.02 -0.03 0.01 -0.00 -0.00 0.01 55 6 -0.10 0.11 0.06 0.06 -0.07 -0.03 0.01 -0.01 -0.00 56 6 0.05 -0.06 -0.02 -0.03 0.03 0.01 -0.00 0.00 0.00 57 1 0.06 0.08 -0.25 -0.03 -0.04 0.14 -0.00 -0.00 0.02 58 1 -0.15 0.06 0.05 0.09 -0.04 -0.03 0.01 -0.00 -0.00 59 1 -0.04 0.13 0.09 0.03 -0.08 -0.06 0.00 -0.01 -0.01 60 6 0.05 -0.04 -0.03 -0.03 0.02 0.01 -0.00 0.00 0.00 61 1 -0.12 -0.19 0.01 0.07 0.11 -0.00 0.01 0.01 -0.00 62 1 -0.04 0.11 0.10 0.02 -0.07 -0.06 0.00 -0.01 -0.01 63 1 -0.08 0.14 -0.01 0.06 -0.07 0.01 0.01 -0.01 0.00 64 6 0.03 -0.05 -0.03 -0.02 0.03 0.02 -0.00 0.00 0.00 65 1 0.18 0.01 0.15 -0.11 -0.01 -0.08 -0.01 -0.00 -0.01 66 1 -0.08 0.13 0.00 0.04 -0.09 -0.01 0.01 -0.01 -0.00 67 1 -0.13 0.04 0.07 0.08 -0.02 -0.04 0.01 -0.00 -0.01 68 6 -0.09 0.00 -0.00 -0.05 0.00 -0.00 -0.01 0.00 0.00 69 6 0.03 -0.03 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 70 1 0.39 -0.18 0.03 -0.00 -0.00 -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 -0.13 -0.00 0.10 0.05 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 -0.01 0.02 -0.00 0.02 0.01 0.00 0.00 0.00 -0.00 76 1 -0.22 0.12 -0.02 0.11 -0.03 0.01 0.01 -0.00 0.00 77 6 0.02 0.02 -0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 78 1 0.32 0.24 0.02 -0.03 -0.02 -0.00 -0.01 -0.01 0.00 136 137 138 A A A Frequencies -- 1243.9136 1249.7669 1252.4426 Red. masses -- 2.9067 2.6684 2.9398 Frc consts -- 2.6499 2.4556 2.7169 IR Inten -- 29.1437 2.3908 19.9047 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 -0.00 -0.00 0.00 -0.01 7 7 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 8 7 -0.01 -0.07 -0.08 -0.00 0.00 0.00 0.01 0.05 0.06 9 7 0.04 0.00 -0.05 0.01 -0.00 0.00 -0.05 0.02 0.01 10 7 0.00 -0.00 -0.00 0.02 -0.04 0.02 0.00 -0.01 0.01 11 7 -0.01 0.00 0.02 -0.04 -0.01 0.13 -0.01 -0.00 0.02 12 5 0.01 0.03 0.03 -0.00 0.01 -0.01 -0.01 -0.02 -0.02 13 6 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.01 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.01 0.01 -0.04 0.01 -0.00 0.02 0.01 -0.01 0.03 16 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 17 1 0.02 0.02 -0.01 -0.00 -0.00 0.00 -0.01 -0.02 0.01 18 6 0.03 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 19 6 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 20 1 0.01 -0.02 -0.02 0.00 0.00 0.01 0.01 0.00 0.01 21 1 -0.00 -0.02 -0.04 -0.00 -0.00 0.01 0.01 0.00 -0.00 22 1 0.00 0.01 0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 23 6 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 24 1 0.02 0.00 0.02 0.00 -0.00 -0.01 -0.01 0.00 -0.01 25 1 0.01 -0.02 -0.01 -0.00 -0.00 0.00 -0.01 0.01 0.01 26 1 -0.01 0.02 0.03 -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 0.00 0.00 0.00 28 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 29 1 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.01 30 1 -0.01 0.02 -0.01 -0.00 -0.00 0.00 0.01 -0.01 0.00 31 6 0.01 0.07 0.08 -0.00 -0.00 0.00 -0.01 -0.05 -0.06 32 6 -0.02 -0.03 -0.02 -0.00 0.00 0.00 0.02 0.02 0.01 33 1 -0.04 0.12 0.20 -0.00 -0.02 -0.03 0.03 -0.08 -0.11 34 6 -0.06 0.01 0.06 0.00 0.00 -0.00 0.04 -0.01 -0.04 35 1 0.24 0.17 0.03 -0.02 -0.01 -0.00 -0.16 -0.12 -0.01 36 6 0.22 -0.20 -0.08 -0.04 0.04 -0.04 0.05 -0.16 0.30 37 6 -0.07 0.06 0.00 0.02 -0.02 0.01 -0.03 0.06 -0.09 38 1 0.05 -0.11 0.18 -0.03 0.04 -0.04 0.22 -0.18 0.06 39 1 0.00 -0.15 -0.06 -0.05 0.03 0.05 0.32 -0.09 -0.25 40 1 -0.23 -0.07 0.29 0.02 -0.00 -0.07 -0.00 0.04 0.20 41 6 -0.08 0.08 0.04 0.01 -0.01 0.01 -0.01 0.04 -0.07 42 1 0.20 -0.15 -0.13 -0.01 0.01 0.04 -0.05 0.06 -0.09 43 1 -0.03 0.11 -0.35 0.02 -0.02 0.07 -0.14 -0.01 -0.19 44 1 0.09 -0.25 0.16 0.01 0.02 0.01 -0.15 0.02 -0.22 45 6 -0.05 0.05 0.03 0.01 -0.01 0.01 -0.01 0.04 -0.11 46 1 -0.05 0.10 -0.07 0.01 -0.00 -0.03 -0.06 -0.02 0.26 47 1 -0.09 0.27 -0.01 -0.02 -0.02 -0.02 0.19 -0.12 0.12 48 1 0.03 0.14 0.01 0.03 -0.07 -0.01 -0.23 0.30 0.09 49 6 -0.00 0.01 -0.01 -0.00 0.04 -0.05 -0.00 0.01 -0.01 50 1 -0.02 0.03 -0.01 -0.24 0.36 -0.02 -0.05 0.07 -0.00 51 6 0.00 -0.00 -0.00 0.02 -0.00 -0.05 0.00 -0.00 -0.01 52 1 0.02 -0.04 0.02 0.07 -0.13 0.03 0.01 -0.01 -0.00 53 6 -0.00 0.00 -0.00 0.01 0.02 -0.06 0.00 0.00 -0.01 54 1 0.02 -0.01 -0.03 0.09 -0.03 -0.16 0.01 -0.00 -0.02 55 6 0.01 -0.04 0.02 -0.01 -0.19 0.21 -0.01 -0.03 0.04 56 6 -0.00 0.01 -0.01 0.02 0.04 -0.06 0.01 0.01 -0.01 57 1 -0.00 -0.01 0.01 -0.02 -0.01 -0.06 -0.01 -0.00 -0.02 58 1 0.03 -0.01 -0.03 0.09 -0.01 -0.23 0.01 0.01 -0.05 59 1 0.02 -0.02 -0.03 0.09 -0.04 -0.17 0.01 -0.01 -0.02 60 6 -0.01 0.01 -0.01 -0.01 0.06 -0.08 0.00 0.01 -0.01 61 1 0.03 0.02 0.03 0.13 0.04 0.21 0.02 0.00 0.03 62 1 -0.01 -0.03 0.00 -0.11 -0.09 0.09 -0.02 -0.00 0.02 63 1 0.05 0.01 0.01 0.26 0.21 0.04 0.04 0.05 0.01 64 6 -0.00 0.01 -0.01 0.01 0.08 -0.07 0.01 0.01 -0.01 65 1 -0.04 -0.03 0.00 -0.17 -0.20 0.11 -0.02 -0.04 0.03 66 1 -0.03 -0.03 -0.03 -0.26 -0.15 -0.20 -0.05 -0.02 -0.03 67 1 0.02 -0.00 0.02 0.09 0.01 0.22 0.02 0.00 0.05 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 0.01 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 0.01 0.00 139 140 141 A A A Frequencies -- 1256.0275 1258.7544 1284.3812 Red. masses -- 2.8735 2.9551 1.4478 Frc consts -- 2.6710 2.7587 1.4072 IR Inten -- 19.2006 10.5145 12.1179 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 -0.02 -0.03 0.05 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 0.01 -0.01 0.01 -0.00 0.00 0.00 0.02 0.05 -0.12 11 7 -0.03 -0.01 0.01 -0.00 0.00 -0.00 0.03 -0.06 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 -0.03 0.03 -0.07 -0.00 0.00 -0.01 16 6 0.00 0.00 0.00 -0.03 -0.01 -0.04 -0.00 -0.00 -0.00 17 1 -0.00 -0.00 0.00 0.10 0.11 -0.04 0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 -0.13 0.20 0.26 0.00 0.00 0.00 19 6 0.00 -0.00 -0.00 0.06 -0.07 -0.08 -0.00 -0.00 -0.00 20 1 -0.00 0.00 0.00 -0.25 0.14 -0.00 -0.00 -0.00 -0.00 21 1 -0.00 0.00 0.00 -0.07 0.02 0.25 -0.00 -0.00 -0.00 22 1 -0.00 -0.00 -0.00 -0.30 -0.13 -0.30 -0.00 -0.00 -0.00 23 6 0.00 0.00 -0.00 0.03 -0.05 -0.06 -0.00 -0.00 -0.00 24 1 0.00 -0.00 -0.00 0.10 -0.07 -0.06 0.00 0.00 0.00 25 1 -0.00 0.00 0.00 0.18 -0.04 -0.21 0.00 -0.00 -0.00 26 1 0.00 -0.00 -0.00 0.14 0.01 -0.17 0.00 0.00 -0.00 27 6 0.00 -0.00 -0.00 0.04 -0.06 -0.09 -0.00 -0.00 -0.00 28 1 -0.00 0.00 0.00 -0.01 0.09 0.26 0.00 0.00 0.00 29 1 0.00 -0.00 0.00 0.30 -0.16 0.20 0.00 0.00 0.00 30 1 -0.00 -0.00 0.00 -0.24 0.11 0.04 -0.00 0.00 -0.00 31 6 -0.00 -0.00 -0.00 -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 -0.00 33 1 0.00 -0.01 -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 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 36 6 -0.00 -0.00 0.01 0.01 -0.01 0.01 -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 0.01 -0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 39 1 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.00 -0.00 -0.00 40 1 0.00 0.00 0.00 -0.00 -0.00 0.03 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 -0.00 0.00 -0.01 -0.00 -0.00 0.00 44 1 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 -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 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 47 1 0.01 -0.01 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 48 1 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.00 -0.00 0.00 49 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.03 50 1 -0.03 0.01 -0.01 0.01 -0.01 -0.00 -0.42 0.59 0.10 51 6 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.03 0.04 0.01 52 1 0.01 0.00 -0.01 0.00 -0.00 0.00 0.10 -0.32 0.27 53 6 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.03 -0.00 0.07 54 1 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.28 -0.24 -0.28 55 6 0.28 0.17 0.15 0.00 -0.00 0.00 -0.01 0.05 -0.03 56 6 -0.10 -0.06 -0.05 -0.00 0.00 0.00 0.01 -0.01 -0.00 57 1 0.27 0.18 0.10 -0.00 -0.00 0.00 0.01 -0.03 0.05 58 1 0.10 -0.13 0.33 0.00 -0.00 -0.00 -0.05 0.02 0.06 59 1 0.11 0.24 -0.30 0.00 -0.00 -0.00 -0.03 0.05 0.05 60 6 -0.08 -0.04 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.01 61 1 0.01 -0.10 0.18 0.00 0.00 0.00 -0.03 -0.02 -0.01 62 1 -0.17 -0.35 0.06 0.00 -0.00 -0.00 0.00 -0.01 0.00 63 1 0.14 -0.09 0.01 0.00 -0.00 0.00 -0.04 -0.04 -0.01 64 6 -0.08 -0.06 -0.03 -0.00 0.00 0.00 -0.01 -0.01 0.00 65 1 0.00 0.10 -0.14 -0.00 -0.00 -0.00 0.03 0.02 0.02 66 1 -0.08 0.13 0.01 -0.00 -0.00 -0.00 0.05 0.03 0.03 67 1 -0.28 0.05 -0.22 0.00 -0.00 0.00 -0.00 -0.01 -0.00 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 0.01 -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 -0.00 -0.00 0.00 0.02 0.02 -0.00 142 143 144 A A A Frequencies -- 1300.4108 1309.1970 1311.5093 Red. masses -- 5.6283 7.2464 4.9522 Frc consts -- 5.6078 7.3178 5.0187 IR Inten -- 24.5176 37.0677 20.8500 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 0.28 0.20 -0.08 0.15 -0.04 0.33 -0.09 -0.03 -0.06 7 7 -0.15 -0.10 -0.01 0.19 0.25 -0.17 -0.00 -0.04 0.06 8 7 -0.13 -0.08 -0.01 -0.07 -0.09 -0.07 -0.06 -0.13 -0.13 9 7 0.08 0.04 -0.01 0.12 0.07 -0.01 0.17 0.11 0.01 10 7 0.00 0.01 0.00 0.00 0.01 -0.01 0.06 -0.15 0.09 11 7 0.01 -0.01 -0.01 0.01 -0.01 -0.02 -0.13 0.10 0.15 12 5 -0.05 -0.02 0.05 0.02 0.05 -0.09 0.02 0.09 0.04 13 6 -0.20 -0.15 0.05 -0.13 -0.12 0.08 0.06 0.06 -0.04 14 6 -0.04 0.03 -0.11 -0.21 -0.08 -0.13 0.06 0.01 0.05 15 1 -0.04 0.06 -0.17 -0.19 -0.22 0.27 0.05 0.05 -0.05 16 6 0.07 -0.01 0.12 0.02 0.06 -0.09 -0.03 -0.01 -0.01 17 1 -0.23 -0.26 0.15 -0.01 0.06 -0.11 0.05 0.04 -0.01 18 6 0.17 0.12 0.09 -0.14 -0.15 0.01 -0.01 0.01 -0.03 19 6 -0.03 -0.02 -0.02 0.03 0.03 -0.00 -0.00 -0.01 0.01 20 1 -0.06 -0.06 -0.13 0.07 0.05 0.08 -0.00 0.01 0.02 21 1 -0.02 -0.08 -0.14 -0.05 0.01 0.13 0.03 0.03 0.01 22 1 -0.10 -0.02 -0.09 0.05 -0.08 0.08 0.02 0.03 -0.00 23 6 -0.05 -0.03 -0.03 0.03 0.02 0.01 0.01 0.00 0.01 24 1 0.11 -0.01 0.15 -0.06 0.02 -0.07 -0.02 -0.00 -0.02 25 1 0.11 -0.04 -0.15 -0.05 -0.04 0.11 -0.02 0.02 0.01 26 1 0.11 0.18 0.05 -0.10 -0.14 -0.02 -0.00 -0.01 -0.01 27 6 -0.05 -0.04 -0.03 0.02 0.03 0.01 0.01 0.00 0.01 28 1 0.04 -0.00 0.18 0.00 -0.01 -0.09 -0.01 -0.00 -0.02 29 1 0.12 0.19 0.04 -0.09 -0.16 -0.02 -0.01 -0.02 -0.00 30 1 -0.05 0.18 -0.11 -0.01 -0.11 0.08 0.02 -0.02 0.01 31 6 0.10 0.06 0.00 0.05 0.02 -0.00 0.01 0.01 0.01 32 6 0.00 -0.03 -0.04 -0.04 -0.03 -0.01 -0.07 -0.03 0.02 33 1 -0.01 -0.05 -0.07 -0.05 -0.04 -0.02 -0.09 -0.13 -0.12 34 6 -0.02 0.02 0.05 -0.04 0.03 0.07 -0.02 0.05 0.08 35 1 0.14 0.11 0.03 0.12 0.12 0.06 0.09 0.12 0.08 36 6 -0.09 -0.03 0.04 -0.11 -0.04 0.05 -0.16 -0.06 0.06 37 6 0.02 0.01 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.01 38 1 0.04 -0.00 -0.06 0.06 -0.01 -0.07 0.08 -0.01 -0.09 39 1 0.04 -0.03 -0.03 0.07 -0.03 -0.04 0.08 -0.06 -0.05 40 1 0.01 0.00 -0.07 0.03 0.01 -0.09 0.02 0.01 -0.12 41 6 0.03 0.01 -0.01 0.03 0.00 -0.01 0.04 0.01 -0.02 42 1 -0.04 0.03 0.06 -0.05 0.05 0.06 -0.06 0.06 0.08 43 1 -0.08 -0.05 0.03 -0.10 -0.06 0.03 -0.14 -0.08 0.03 44 1 -0.05 -0.00 -0.08 -0.05 -0.00 -0.09 -0.07 -0.01 -0.12 45 6 0.02 0.01 -0.01 0.03 0.01 -0.02 0.04 0.02 -0.02 46 1 -0.03 0.02 0.07 -0.02 0.01 0.09 -0.02 0.02 0.12 47 1 0.01 -0.09 -0.03 0.01 -0.10 -0.03 0.00 -0.14 -0.04 48 1 -0.09 -0.04 0.03 -0.10 -0.06 0.03 -0.14 -0.09 0.04 49 6 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.02 -0.01 -0.02 50 1 0.02 -0.02 0.00 0.01 -0.00 -0.01 -0.08 0.11 -0.00 51 6 -0.00 -0.00 0.01 -0.01 0.00 0.01 0.04 0.01 -0.13 52 1 -0.02 0.06 -0.03 -0.01 -0.01 0.02 0.17 -0.31 0.08 53 6 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.03 0.07 -0.04 54 1 -0.02 0.02 0.03 0.00 -0.01 0.01 0.07 0.01 -0.17 55 6 -0.01 0.00 0.02 -0.00 -0.00 0.01 0.08 -0.01 -0.18 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 -0.01 -0.00 0.00 -0.00 -0.02 -0.06 0.11 58 1 -0.00 0.00 -0.01 0.00 -0.00 -0.02 0.02 -0.02 0.14 59 1 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.07 -0.08 0.12 60 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.05 61 1 0.00 -0.00 0.01 0.01 0.00 0.01 -0.07 0.03 -0.12 62 1 -0.01 0.01 0.01 -0.01 0.00 0.01 0.10 -0.07 -0.13 63 1 0.00 0.02 0.00 0.01 0.01 0.00 -0.05 -0.17 -0.02 64 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.00 0.04 65 1 -0.00 -0.01 0.01 -0.01 -0.01 0.00 0.04 0.11 -0.06 66 1 -0.02 0.00 -0.01 -0.01 -0.00 -0.01 0.16 -0.05 0.07 67 1 -0.01 0.01 0.01 -0.00 0.00 0.01 0.12 -0.07 -0.13 68 6 0.02 0.00 0.01 -0.01 0.03 0.01 -0.01 0.01 -0.01 69 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 70 1 -0.02 0.01 0.00 0.07 -0.03 0.02 0.04 -0.02 -0.00 71 6 -0.01 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 0.02 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 0.01 -0.01 -0.00 0.00 0.00 0.00 76 1 -0.02 0.00 0.00 -0.02 0.01 0.00 0.00 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 -0.00 0.00 -0.06 -0.05 0.01 -0.01 -0.01 -0.01 145 146 147 A A A Frequencies -- 1316.2571 1326.1808 1335.0627 Red. masses -- 4.8842 4.4589 2.7287 Frc consts -- 4.9857 4.6205 2.8656 IR Inten -- 31.8324 107.8331 18.4593 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 -0.11 -0.04 -0.06 0.04 0.03 -0.01 -0.03 -0.01 -0.02 7 7 0.01 -0.03 0.07 -0.03 -0.00 -0.03 0.01 -0.01 0.03 8 7 -0.07 -0.12 -0.12 0.22 0.00 -0.17 -0.11 0.01 0.08 9 7 0.16 0.09 -0.00 0.03 0.11 0.12 -0.00 -0.06 -0.07 10 7 -0.06 0.15 -0.10 -0.00 0.03 -0.00 -0.00 0.01 0.01 11 7 0.12 -0.10 -0.15 0.02 -0.02 -0.02 0.00 -0.00 -0.01 12 5 0.07 0.00 0.09 -0.05 -0.02 0.06 0.01 -0.04 -0.02 13 6 0.09 0.07 -0.04 -0.02 -0.03 0.03 0.02 0.02 -0.02 14 6 0.06 0.01 0.07 -0.02 -0.00 -0.02 0.02 0.00 0.02 15 1 0.05 0.07 -0.11 -0.02 -0.00 -0.00 0.02 0.02 -0.01 16 6 -0.05 -0.02 -0.02 0.02 0.00 0.02 -0.02 -0.01 -0.01 17 1 0.09 0.08 -0.03 -0.03 -0.04 0.02 0.02 0.02 -0.01 18 6 -0.02 0.01 -0.04 0.03 0.01 0.02 -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 -0.00 0.01 0.02 -0.01 -0.01 -0.02 0.00 0.00 0.01 21 1 0.04 0.04 0.01 -0.01 -0.02 -0.03 0.01 0.01 0.01 22 1 0.03 0.05 0.00 -0.02 -0.02 -0.01 0.01 0.02 0.00 23 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 24 1 -0.03 0.00 -0.03 0.02 -0.00 0.03 -0.01 0.00 -0.01 25 1 -0.02 0.03 0.01 0.02 -0.01 -0.02 -0.01 0.01 0.01 26 1 -0.00 -0.02 -0.01 0.02 0.03 0.01 -0.01 -0.01 -0.00 27 6 0.01 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 28 1 -0.01 -0.00 -0.03 0.00 0.00 0.03 -0.00 -0.00 -0.02 29 1 -0.01 -0.02 -0.00 0.02 0.04 0.00 -0.01 -0.01 -0.00 30 1 0.02 -0.02 0.01 -0.01 0.03 -0.02 0.01 -0.01 0.01 31 6 0.02 0.02 0.01 -0.19 -0.14 -0.05 0.08 0.07 0.03 32 6 -0.06 -0.03 0.01 -0.14 0.03 0.15 0.07 -0.02 -0.07 33 1 -0.07 -0.08 -0.06 -0.14 -0.18 -0.14 0.07 0.09 0.07 34 6 -0.03 0.04 0.08 0.09 0.03 -0.03 -0.05 -0.01 0.02 35 1 0.12 0.13 0.07 -0.21 -0.12 0.01 0.11 0.06 -0.00 36 6 -0.13 -0.05 0.05 0.00 -0.04 -0.05 -0.01 0.02 0.03 37 6 0.02 0.01 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.00 38 1 0.07 -0.01 -0.08 -0.01 0.01 0.04 0.01 -0.01 -0.03 39 1 0.07 -0.05 -0.05 -0.07 -0.06 0.02 0.05 0.03 -0.02 40 1 0.02 0.01 -0.11 -0.08 -0.04 0.02 0.05 0.03 -0.01 41 6 0.04 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 42 1 -0.06 0.06 0.07 0.03 -0.02 -0.04 -0.02 0.02 0.02 43 1 -0.13 -0.07 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.00 44 1 -0.06 -0.01 -0.10 0.02 -0.04 0.04 -0.01 0.02 -0.02 45 6 0.03 0.01 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.01 46 1 -0.02 0.01 0.11 0.02 -0.02 -0.05 -0.01 0.01 0.03 47 1 0.00 -0.12 -0.04 -0.03 0.04 -0.01 0.02 -0.02 0.00 48 1 -0.13 -0.08 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.00 49 6 -0.03 0.02 0.03 0.01 -0.01 -0.01 0.01 -0.01 -0.00 50 1 0.13 -0.19 0.00 -0.02 0.04 -0.00 -0.01 0.02 0.00 51 6 -0.04 -0.02 0.14 -0.01 0.01 0.01 -0.00 0.00 -0.01 52 1 -0.17 0.32 -0.08 -0.00 -0.00 0.02 0.01 -0.01 0.00 53 6 0.03 -0.07 0.04 -0.00 -0.01 0.02 -0.00 -0.00 0.01 54 1 -0.08 0.00 0.19 0.03 -0.04 -0.02 0.02 -0.02 -0.01 55 6 -0.07 0.01 0.17 -0.01 0.01 0.02 -0.00 0.00 0.01 56 6 0.00 0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 57 1 0.02 0.06 -0.11 0.00 0.00 -0.01 0.00 0.00 -0.00 58 1 -0.01 0.01 -0.14 -0.01 0.01 -0.01 -0.00 0.00 -0.01 59 1 0.07 0.07 -0.12 0.00 0.01 -0.00 0.00 0.00 -0.00 60 6 0.01 -0.01 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 61 1 0.08 -0.02 0.10 0.01 -0.00 0.01 0.00 -0.00 0.01 62 1 -0.09 0.07 0.12 -0.01 0.01 0.02 -0.00 0.01 0.01 63 1 0.05 0.16 0.02 -0.00 0.02 -0.00 -0.00 0.01 0.00 64 6 0.02 0.00 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 65 1 -0.05 -0.10 0.04 -0.00 -0.01 0.01 -0.00 -0.01 0.01 66 1 -0.15 0.04 -0.06 -0.01 0.01 -0.00 -0.00 0.00 -0.00 67 1 -0.12 0.06 0.11 -0.01 0.01 0.02 -0.01 0.00 0.01 68 6 -0.02 -0.03 -0.01 0.01 0.20 -0.02 -0.01 0.24 -0.01 69 6 -0.01 0.01 0.00 0.04 -0.05 0.01 0.04 -0.05 0.00 70 1 -0.04 0.02 -0.01 0.35 -0.18 0.02 0.44 -0.22 0.04 71 6 0.01 0.00 0.00 -0.06 -0.05 0.00 -0.08 -0.07 0.00 72 1 -0.00 -0.01 0.00 0.17 0.12 -0.00 0.26 0.17 -0.00 73 6 0.00 -0.00 -0.00 -0.00 0.04 -0.00 -0.01 0.04 -0.00 74 1 0.00 0.00 -0.00 -0.00 0.03 -0.00 -0.01 0.07 -0.00 75 6 -0.00 0.01 0.00 0.06 -0.05 0.00 0.08 -0.06 0.00 76 1 0.05 -0.01 0.00 -0.25 0.07 -0.01 -0.31 0.10 -0.01 77 6 -0.00 0.00 0.00 -0.01 -0.05 0.00 -0.02 -0.06 0.00 78 1 0.06 0.05 -0.01 -0.39 -0.32 -0.02 -0.45 -0.38 -0.01 148 149 150 A A A Frequencies -- 1365.3118 1370.7212 1381.7398 Red. masses -- 2.4604 3.4756 1.4134 Frc consts -- 2.7022 3.8475 1.5899 IR Inten -- 1.4169 118.5205 38.9726 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 0.10 0.06 0.02 0.03 0.02 0.00 7 7 0.01 0.00 0.01 0.12 -0.03 0.21 0.02 -0.01 0.05 8 7 -0.00 0.00 0.00 -0.05 -0.02 0.02 0.03 0.01 -0.01 9 7 0.00 0.00 0.00 -0.05 0.05 0.10 -0.00 -0.02 -0.02 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 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 13 6 -0.01 -0.00 -0.01 -0.16 -0.01 -0.18 -0.04 -0.00 -0.04 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 0.10 -0.20 -0.00 0.02 -0.04 16 6 -0.01 -0.01 -0.00 -0.11 -0.06 -0.03 -0.02 -0.01 -0.00 17 1 0.01 0.01 -0.00 0.03 0.07 -0.03 0.00 0.01 -0.00 18 6 -0.00 -0.00 -0.01 -0.06 -0.00 -0.08 -0.01 0.00 -0.01 19 6 -0.00 -0.00 0.00 -0.03 -0.05 -0.02 -0.01 -0.02 -0.01 20 1 0.00 0.00 0.01 0.05 0.09 0.27 0.02 0.03 0.09 21 1 0.01 0.01 0.01 0.14 0.23 0.12 0.04 0.08 0.05 22 1 0.01 0.01 0.00 0.25 0.22 0.08 0.09 0.06 0.03 23 6 0.00 -0.00 0.00 0.04 0.00 -0.00 0.01 -0.00 -0.00 24 1 -0.01 0.01 -0.00 -0.12 0.08 -0.02 -0.03 0.03 0.01 25 1 -0.01 0.00 0.00 -0.10 0.06 0.07 -0.03 0.01 0.02 26 1 -0.00 -0.00 0.00 -0.08 -0.07 0.09 -0.02 -0.01 0.03 27 6 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 0.01 -0.00 28 1 0.00 -0.00 -0.01 0.11 -0.06 -0.07 0.06 -0.03 -0.00 29 1 -0.00 -0.01 0.00 0.01 -0.18 0.08 0.02 -0.06 0.04 30 1 0.00 -0.00 0.00 0.09 -0.16 0.03 0.03 -0.06 0.00 31 6 0.00 -0.00 -0.00 0.08 -0.03 -0.09 -0.03 0.01 0.03 32 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.01 33 1 0.00 -0.00 -0.00 -0.01 -0.09 -0.10 -0.00 0.01 0.01 34 6 -0.00 -0.00 0.00 0.06 0.02 -0.03 -0.00 -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 -0.03 0.01 0.01 -0.03 37 6 0.00 0.00 -0.00 0.04 0.01 -0.03 -0.08 -0.01 0.08 38 1 -0.00 0.00 0.00 -0.13 0.05 0.23 0.21 -0.06 -0.38 39 1 -0.00 -0.00 0.00 -0.24 -0.05 0.07 0.38 0.02 -0.11 40 1 -0.00 -0.00 0.00 -0.16 -0.12 0.15 0.20 0.18 -0.27 41 6 -0.00 -0.00 -0.00 -0.02 0.01 -0.02 0.04 -0.03 0.09 42 1 -0.00 -0.00 -0.00 0.04 -0.08 0.05 -0.05 0.21 -0.30 43 1 0.00 0.00 0.00 0.06 0.03 0.10 -0.09 -0.04 -0.37 44 1 0.00 0.00 0.00 0.08 -0.04 0.08 -0.26 0.10 -0.21 45 6 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.01 46 1 -0.00 0.00 -0.00 -0.04 0.04 -0.04 0.01 0.01 -0.07 47 1 0.00 0.00 0.00 -0.02 0.10 -0.01 -0.03 -0.01 -0.02 48 1 0.00 0.00 0.00 0.01 0.10 0.02 0.04 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 -0.01 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 0.00 0.06 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 69 6 0.18 -0.06 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 70 1 -0.51 0.24 -0.04 0.03 -0.02 0.00 -0.00 0.00 -0.00 71 6 -0.09 -0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 72 1 -0.21 -0.13 -0.00 0.02 0.01 0.00 -0.01 -0.00 0.00 73 6 -0.03 0.19 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 74 1 0.03 -0.36 0.02 -0.00 0.03 -0.00 0.00 -0.00 0.00 75 6 0.10 -0.04 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 76 1 0.18 -0.08 0.01 -0.02 0.01 -0.00 0.00 -0.00 0.00 77 6 -0.15 -0.10 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 78 1 0.45 0.33 0.01 -0.04 -0.03 0.00 -0.00 -0.00 0.00 151 152 153 A A A Frequencies -- 1384.3723 1385.9660 1388.4981 Red. masses -- 1.2834 1.2560 1.2541 Frc consts -- 1.4492 1.4215 1.4246 IR Inten -- 2.9845 16.6825 8.8005 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 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 7 -0.01 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 0.01 0.01 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 0.01 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 -0.00 -0.00 0.00 0.00 -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 -0.00 -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 0.01 -0.01 0.00 -0.00 0.00 16 6 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 -0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.02 0.02 0.01 0.00 -0.00 -0.00 19 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.04 -0.04 0.05 0.04 -0.00 -0.00 -0.00 21 1 -0.02 -0.03 -0.02 -0.02 0.00 0.04 0.00 -0.00 -0.00 22 1 -0.03 -0.03 -0.01 0.03 0.04 -0.01 -0.00 -0.00 -0.00 23 6 -0.00 0.00 0.00 0.07 -0.04 -0.08 -0.00 0.00 0.00 24 1 0.01 -0.02 -0.01 -0.20 0.31 0.25 0.00 -0.00 -0.00 25 1 0.02 -0.01 -0.01 -0.35 0.08 0.22 0.00 -0.00 -0.00 26 1 0.01 0.00 -0.02 -0.13 0.01 0.41 0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 0.06 -0.07 0.02 -0.00 0.00 -0.00 28 1 -0.02 0.01 0.00 -0.33 0.19 0.00 0.00 -0.00 -0.00 29 1 -0.01 0.02 -0.02 -0.12 0.27 -0.25 0.00 -0.00 0.00 30 1 -0.01 0.02 -0.00 -0.19 0.28 0.03 0.00 -0.00 -0.00 31 6 0.01 -0.01 -0.02 -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 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 36 6 -0.02 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 6 0.05 -0.00 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 -0.15 0.08 0.17 0.00 -0.00 -0.00 0.00 -0.00 -0.01 39 1 -0.20 0.02 0.08 0.00 0.00 -0.00 0.01 -0.00 -0.00 40 1 -0.13 -0.12 0.13 0.00 0.00 0.00 0.00 0.00 -0.01 41 6 0.04 -0.03 0.06 0.00 -0.00 0.00 -0.00 0.00 0.00 42 1 -0.11 0.23 -0.21 -0.00 0.01 -0.00 0.00 -0.00 -0.00 43 1 -0.12 -0.07 -0.29 -0.00 -0.00 -0.01 0.00 0.00 0.00 44 1 -0.20 0.11 -0.17 -0.01 0.00 -0.01 0.00 -0.00 0.00 45 6 0.05 -0.10 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 46 1 -0.30 0.29 -0.09 -0.00 0.00 0.00 0.01 -0.01 0.00 47 1 -0.08 0.36 -0.13 -0.00 0.00 -0.00 0.00 -0.01 0.00 48 1 -0.09 0.38 0.19 -0.00 0.00 0.00 0.00 -0.01 -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 -0.01 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 -0.01 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 0.00 0.00 -0.01 -0.01 -0.01 55 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 0.01 56 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 57 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.04 0.01 58 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.02 -0.01 59 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.01 60 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.09 -0.01 61 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.33 0.24 -0.00 62 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.03 0.39 -0.07 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.29 0.15 64 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.09 -0.00 -0.05 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.28 0.16 0.26 66 1 0.01 0.00 0.00 0.00 0.00 0.00 0.36 0.06 0.09 67 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.32 -0.21 0.21 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 0.00 154 155 156 A A A Frequencies -- 1389.7574 1390.5486 1400.1496 Red. masses -- 1.3954 1.5061 4.7435 Frc consts -- 1.5879 1.7158 5.4789 IR Inten -- 11.3187 44.0306 165.2643 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 -0.01 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 0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.06 -0.04 -0.01 7 7 0.01 0.00 0.00 -0.04 -0.01 -0.04 -0.05 0.02 -0.10 8 7 -0.00 -0.00 0.00 0.02 0.01 -0.00 -0.15 -0.06 0.02 9 7 -0.00 0.00 0.01 0.02 -0.01 -0.04 -0.10 0.08 0.18 10 7 0.01 0.01 -0.03 -0.00 0.00 0.00 0.07 -0.01 -0.14 11 7 0.00 -0.03 0.04 0.00 -0.01 0.00 -0.04 -0.00 0.10 12 5 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.02 0.01 13 6 -0.00 -0.00 0.00 0.03 0.01 0.03 0.09 0.01 0.10 14 6 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.02 0.02 15 1 -0.00 0.01 -0.02 -0.00 -0.03 0.07 -0.01 -0.03 0.03 16 6 -0.01 -0.00 -0.00 0.04 0.02 0.01 0.03 0.02 -0.00 17 1 0.01 0.01 -0.00 -0.01 -0.02 0.01 0.03 0.02 -0.01 18 6 -0.00 -0.00 -0.01 0.04 0.01 0.06 0.03 0.00 0.05 19 6 0.01 0.01 0.01 -0.07 -0.05 -0.09 -0.02 -0.01 -0.04 20 1 -0.02 -0.02 -0.06 0.17 0.11 0.43 0.08 0.02 0.13 21 1 -0.01 -0.04 -0.03 0.10 0.32 0.20 0.02 0.10 0.07 22 1 -0.05 -0.02 -0.02 0.37 0.17 0.16 0.10 0.01 0.05 23 6 -0.00 0.00 0.01 0.01 -0.02 -0.05 -0.00 -0.01 -0.02 24 1 -0.00 -0.02 -0.02 0.02 0.12 0.19 0.05 0.04 0.11 25 1 0.02 0.00 -0.02 -0.15 -0.04 0.12 -0.05 -0.04 0.05 26 1 0.00 -0.01 -0.02 -0.02 0.06 0.16 0.02 0.04 0.04 27 6 0.01 -0.01 0.00 -0.05 0.04 -0.03 -0.02 0.00 -0.01 28 1 -0.03 0.01 -0.01 0.23 -0.10 0.10 0.06 -0.02 0.06 29 1 -0.02 0.02 -0.03 0.14 -0.13 0.19 0.06 0.00 0.06 30 1 -0.01 0.03 0.00 0.10 -0.21 -0.01 0.01 -0.04 -0.01 31 6 0.01 -0.00 -0.00 -0.03 0.01 0.03 0.20 -0.03 -0.17 32 6 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.03 -0.02 0.00 33 1 -0.00 -0.01 -0.01 0.01 0.03 0.04 -0.03 -0.17 -0.20 34 6 0.00 0.00 -0.00 -0.03 -0.01 0.01 0.12 0.05 -0.03 35 1 -0.00 -0.00 -0.00 0.02 0.02 0.00 -0.09 -0.08 -0.00 36 6 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.06 -0.03 -0.09 37 6 -0.00 0.00 0.00 0.02 -0.00 -0.02 -0.04 0.02 0.06 38 1 0.01 -0.00 -0.01 -0.05 0.02 0.08 0.14 -0.05 -0.17 39 1 0.01 -0.00 -0.00 -0.07 0.01 0.02 0.15 -0.08 -0.04 40 1 0.00 0.01 -0.01 -0.03 -0.03 0.06 0.04 0.08 -0.15 41 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 0.04 42 1 0.00 0.00 -0.01 -0.02 -0.00 0.04 0.10 -0.04 -0.15 43 1 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.08 0.05 -0.08 44 1 -0.00 -0.00 -0.00 0.03 0.01 0.01 -0.07 -0.04 -0.03 45 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.03 0.01 0.02 46 1 0.00 -0.00 -0.01 -0.02 0.02 0.03 0.07 -0.04 -0.14 47 1 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.03 -0.04 0.01 48 1 0.00 -0.00 -0.00 -0.03 0.01 0.02 0.11 0.02 -0.05 49 6 -0.02 0.03 -0.01 0.00 0.00 -0.01 -0.06 0.06 0.05 50 1 0.00 0.00 -0.02 0.01 -0.01 -0.01 -0.10 0.11 0.07 51 6 -0.00 -0.03 0.05 -0.00 0.00 0.00 0.01 -0.08 0.11 52 1 -0.06 0.12 -0.05 -0.00 0.01 -0.00 -0.09 0.19 -0.08 53 6 0.03 -0.01 -0.05 0.00 -0.00 -0.00 0.04 0.01 -0.11 54 1 -0.09 0.09 0.09 -0.01 0.00 0.01 -0.16 0.17 0.12 55 6 -0.01 -0.01 0.02 -0.00 -0.00 0.01 0.01 0.01 -0.05 56 6 0.03 0.02 -0.11 0.01 0.00 -0.02 -0.01 -0.02 0.05 57 1 -0.00 -0.23 0.38 -0.00 -0.04 0.06 0.00 0.08 -0.14 58 1 -0.03 0.09 0.46 -0.01 0.01 0.07 -0.02 -0.03 -0.16 59 1 -0.29 -0.10 0.34 -0.05 -0.02 0.06 0.11 0.06 -0.11 60 6 0.02 0.05 -0.01 0.00 0.01 -0.00 -0.01 -0.02 0.02 61 1 -0.15 -0.13 0.06 -0.02 -0.02 0.01 0.03 0.06 -0.08 62 1 -0.04 -0.19 0.06 -0.01 -0.03 0.01 0.06 0.04 -0.08 63 1 -0.06 -0.18 -0.08 -0.01 -0.03 -0.01 0.04 0.05 0.04 64 6 -0.04 0.01 -0.03 -0.01 0.00 -0.01 0.01 -0.00 0.03 65 1 0.12 0.05 0.17 0.02 0.01 0.03 -0.01 0.04 -0.09 66 1 0.21 0.01 0.04 0.03 0.00 0.01 -0.07 -0.02 -0.00 67 1 0.16 -0.10 0.14 0.02 -0.02 0.03 0.01 0.00 -0.10 68 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 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 0.04 -0.01 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 0.01 0.00 -0.00 -0.00 -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 -0.00 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 -0.01 0.00 -0.00 0.00 -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 -0.01 -0.00 0.00 0.00 -0.00 -0.03 -0.02 -0.00 157 158 159 A A A Frequencies -- 1403.0041 1412.1428 1415.1933 Red. masses -- 4.2033 1.2436 1.2341 Frc consts -- 4.8749 1.4611 1.4563 IR Inten -- 126.9222 9.3841 14.3212 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 -0.04 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.04 -0.01 -0.04 0.00 -0.00 0.00 0.01 0.01 -0.01 8 7 -0.09 -0.04 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 -0.05 0.06 0.12 0.02 0.01 -0.00 0.00 -0.00 -0.00 10 7 -0.09 0.01 0.19 0.00 0.00 -0.00 0.00 -0.00 0.00 11 7 0.05 0.03 -0.16 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 5 0.04 0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 0.06 0.02 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 0.01 -0.04 0.10 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 0.04 0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 -0.05 -0.05 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.00 18 6 0.01 0.00 0.02 -0.00 0.00 -0.00 0.01 -0.00 -0.01 19 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.05 -0.04 -0.05 20 1 0.03 0.00 0.04 -0.01 -0.01 -0.03 0.10 0.10 0.33 21 1 0.00 0.03 0.02 -0.01 -0.02 -0.00 0.10 0.22 0.11 22 1 0.02 -0.01 0.01 -0.02 -0.02 -0.01 0.27 0.20 0.08 23 6 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.05 0.02 0.06 24 1 0.02 0.01 0.04 -0.02 0.03 0.02 0.13 -0.23 -0.19 25 1 -0.02 -0.02 0.02 -0.03 0.00 0.02 0.25 -0.01 -0.18 26 1 0.01 0.02 0.02 -0.01 -0.00 0.03 0.11 0.02 -0.28 27 6 -0.01 -0.00 -0.01 -0.01 0.01 -0.00 0.05 -0.06 0.02 28 1 0.00 0.01 0.04 0.03 -0.02 0.00 -0.31 0.17 -0.00 29 1 0.02 0.03 0.01 0.01 -0.03 0.03 -0.11 0.28 -0.23 30 1 -0.01 -0.01 -0.00 0.02 -0.03 -0.00 -0.14 0.26 0.01 31 6 0.12 -0.03 -0.12 -0.01 -0.00 0.00 -0.00 0.00 0.00 32 6 -0.02 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 -0.02 -0.06 -0.07 -0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.06 0.03 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.01 -0.01 0.00 -0.02 -0.01 0.01 -0.00 -0.00 0.00 36 6 0.03 -0.02 -0.05 -0.00 0.00 0.01 0.00 0.00 0.00 37 6 -0.03 0.01 0.04 -0.05 -0.01 0.04 -0.01 -0.00 0.00 38 1 0.09 -0.03 -0.10 0.14 -0.05 -0.26 0.02 -0.01 -0.02 39 1 0.09 -0.05 -0.03 0.26 0.06 -0.07 0.03 0.00 -0.01 40 1 0.03 0.05 -0.09 0.15 0.13 -0.15 0.02 0.02 -0.02 41 6 -0.01 -0.00 0.02 -0.04 0.02 -0.07 -0.00 0.00 -0.01 42 1 0.06 -0.04 -0.08 0.06 -0.20 0.24 0.01 -0.02 0.03 43 1 0.06 0.03 -0.03 0.11 0.06 0.30 0.01 0.01 0.03 44 1 -0.03 -0.03 -0.01 0.22 -0.06 0.18 0.02 -0.00 0.02 45 6 -0.02 0.00 0.01 0.04 -0.09 -0.00 0.00 -0.01 -0.00 46 1 0.03 -0.01 -0.08 -0.28 0.26 -0.08 -0.03 0.03 -0.01 47 1 -0.02 -0.00 0.00 -0.06 0.32 -0.09 -0.00 0.03 -0.01 48 1 0.06 0.03 -0.02 -0.06 0.37 0.17 -0.01 0.04 0.02 49 6 0.08 -0.09 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 50 1 0.16 -0.19 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 51 6 -0.01 0.11 -0.16 -0.00 -0.00 0.00 0.00 0.00 -0.00 52 1 0.14 -0.30 0.12 -0.00 0.01 -0.00 0.00 -0.00 -0.00 53 6 -0.07 -0.00 0.17 0.00 -0.00 -0.00 -0.00 0.00 0.00 54 1 0.23 -0.25 -0.18 -0.00 0.00 0.00 0.00 -0.00 -0.00 55 6 -0.02 -0.02 0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 56 6 0.01 0.03 -0.06 0.00 -0.00 0.00 0.00 0.00 -0.00 57 1 -0.01 -0.10 0.19 0.00 -0.00 0.00 -0.00 -0.00 0.00 58 1 0.04 0.03 0.20 -0.00 0.00 0.00 -0.00 0.00 0.01 59 1 -0.14 -0.09 0.13 -0.00 0.00 0.00 -0.00 -0.00 0.00 60 6 0.02 0.03 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 61 1 -0.05 -0.11 0.13 0.00 0.01 -0.00 0.01 0.01 -0.00 62 1 -0.08 -0.08 0.13 0.00 0.01 -0.00 0.00 0.01 -0.00 63 1 -0.05 -0.10 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 64 6 -0.01 0.01 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 65 1 0.01 -0.07 0.14 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 66 1 0.10 0.02 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 67 1 -0.01 -0.00 0.16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 68 6 -0.01 -0.00 0.00 0.00 -0.00 -0.00 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 -0.02 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 -0.01 -0.01 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 -0.03 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 0.03 -0.01 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 0.04 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 160 161 162 A A A Frequencies -- 1417.8101 1422.9124 1429.9627 Red. masses -- 1.3801 4.1525 3.1002 Frc consts -- 1.6345 4.9536 3.7350 IR Inten -- 7.6779 45.8530 114.3120 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 -0.03 0.02 0.06 -0.13 7 7 -0.00 -0.00 0.00 0.02 0.03 -0.03 0.07 0.12 -0.11 8 7 -0.00 0.00 0.00 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 0.03 0.12 -0.09 -0.13 -0.04 0.02 0.07 11 7 0.00 -0.04 0.05 -0.06 0.21 -0.18 0.02 -0.05 0.03 12 5 0.01 -0.00 -0.00 -0.03 0.02 0.02 0.01 -0.01 0.01 13 6 0.00 0.00 -0.00 -0.02 -0.03 0.04 -0.05 -0.11 0.15 14 6 -0.00 0.00 -0.01 0.01 -0.01 0.05 0.06 -0.04 0.17 15 1 0.00 -0.01 0.02 -0.01 0.06 -0.16 -0.03 0.21 -0.53 16 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.13 -0.08 -0.03 17 1 -0.02 -0.01 0.00 0.13 0.11 -0.02 0.46 0.38 -0.08 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 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.02 21 1 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.02 0.02 22 1 -0.01 -0.01 -0.00 0.01 0.00 0.00 0.04 0.01 0.02 23 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 24 1 -0.00 0.00 0.00 0.00 0.01 0.03 0.02 0.03 0.08 25 1 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.04 0.03 26 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.02 0.01 -0.02 27 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 28 1 0.00 0.00 0.00 0.03 -0.03 -0.03 0.06 -0.09 -0.12 29 1 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 -0.11 0.05 30 1 0.00 -0.00 0.00 0.01 0.01 -0.01 0.04 0.06 -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 -0.00 -0.01 -0.00 0.02 0.04 -0.00 0.03 0.04 33 1 -0.00 0.01 0.02 0.00 -0.07 -0.10 0.00 -0.08 -0.12 34 6 -0.00 0.00 0.00 0.02 0.00 -0.01 0.03 0.01 -0.01 35 1 0.02 0.01 0.00 -0.11 -0.06 -0.00 -0.13 -0.08 0.00 36 6 0.00 -0.00 -0.00 -0.00 0.01 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 -0.00 -0.00 0.00 -0.01 39 1 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 40 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 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 -0.01 -0.00 -0.01 0.02 0.00 -0.01 0.02 43 1 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 44 1 -0.01 -0.00 -0.00 0.01 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 0.01 -0.01 0.00 -0.02 0.02 -0.01 -0.01 0.02 -0.02 47 1 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 48 1 0.00 -0.01 -0.00 -0.00 0.02 0.01 0.00 0.02 0.01 49 6 0.01 0.02 -0.06 -0.05 -0.08 0.24 0.02 0.01 -0.07 50 1 0.01 0.02 -0.07 -0.03 -0.11 0.28 0.02 0.02 -0.08 51 6 -0.01 0.02 -0.00 0.07 -0.11 -0.00 -0.02 0.04 -0.03 52 1 -0.01 0.01 0.01 0.06 -0.08 -0.04 0.00 -0.01 0.02 53 6 0.02 -0.02 -0.02 -0.09 0.09 0.09 0.02 -0.02 -0.00 54 1 0.02 -0.02 -0.02 0.00 0.02 -0.04 0.03 -0.03 -0.01 55 6 -0.00 0.02 -0.02 0.02 -0.06 0.06 -0.01 0.01 -0.01 56 6 0.02 0.00 -0.07 0.01 0.04 -0.08 0.00 -0.01 0.01 57 1 0.01 -0.15 0.24 -0.01 -0.14 0.25 0.00 0.02 -0.03 58 1 -0.05 0.06 0.28 0.07 0.02 0.27 -0.01 -0.00 -0.03 59 1 -0.19 -0.02 0.23 -0.17 -0.14 0.17 0.02 0.02 -0.01 60 6 -0.04 -0.08 0.00 -0.02 -0.04 -0.03 0.00 0.00 0.00 61 1 0.29 0.24 -0.07 0.20 0.07 0.11 -0.02 -0.00 -0.02 62 1 0.02 0.34 -0.05 -0.03 0.26 0.03 0.00 -0.03 0.00 63 1 0.07 0.29 0.13 0.11 0.12 0.05 -0.03 -0.00 -0.01 64 6 0.07 -0.01 0.05 0.04 0.00 -0.00 -0.00 -0.00 0.00 65 1 -0.21 -0.10 -0.25 -0.15 -0.18 -0.01 0.02 0.03 -0.01 66 1 -0.29 0.00 -0.05 -0.11 -0.07 -0.06 0.01 0.02 0.01 67 1 -0.26 0.16 -0.17 -0.22 0.13 -0.02 0.02 -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 0.01 -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 0.01 0.00 163 164 165 A A A Frequencies -- 1443.5028 1456.7275 1460.6281 Red. masses -- 3.3678 1.0462 1.0491 Frc consts -- 4.1346 1.3080 1.3187 IR Inten -- 177.2770 0.5635 0.7220 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 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.02 -0.03 0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 -0.04 -0.11 -0.12 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 7 -0.10 -0.14 -0.10 -0.00 0.00 0.00 -0.00 -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 -0.02 0.01 -0.05 0.00 0.00 0.00 -0.00 0.00 -0.01 15 1 0.00 -0.07 0.15 0.00 0.00 -0.01 0.00 -0.01 0.02 16 6 0.04 0.03 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 17 1 -0.14 -0.11 0.02 0.01 0.01 -0.00 -0.02 -0.03 0.00 18 6 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.02 0.02 -0.01 0.02 -0.02 0.01 20 1 -0.00 -0.00 -0.01 0.16 -0.17 -0.15 -0.25 0.23 0.15 21 1 -0.00 -0.00 0.00 0.02 0.16 0.17 -0.08 -0.21 -0.13 22 1 0.00 -0.01 0.01 0.03 -0.28 0.17 0.02 0.33 -0.16 23 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 -0.01 24 1 -0.01 -0.01 -0.03 -0.12 -0.02 -0.13 0.21 -0.00 0.19 25 1 0.00 0.02 -0.01 0.02 0.14 -0.11 -0.06 -0.17 0.16 26 1 -0.00 0.00 0.01 -0.02 0.01 0.10 0.08 0.04 -0.14 27 6 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.01 0.02 28 1 -0.01 0.03 0.05 -0.06 0.06 0.09 0.08 -0.11 -0.18 29 1 0.01 0.04 -0.01 0.09 0.12 0.03 -0.15 -0.19 -0.05 30 1 -0.01 -0.03 0.02 0.06 -0.06 -0.02 -0.09 0.13 0.02 31 6 0.09 0.16 0.14 0.00 0.00 -0.00 0.00 0.00 0.00 32 6 -0.04 0.10 0.16 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.03 -0.34 -0.45 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 34 6 0.13 0.04 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.52 -0.30 0.02 -0.00 -0.01 0.00 -0.01 -0.01 0.00 36 6 -0.00 0.02 0.03 0.01 -0.01 0.00 0.00 -0.00 0.00 37 6 0.01 -0.00 -0.01 0.01 -0.03 0.00 0.01 -0.02 0.00 38 1 -0.01 0.01 0.01 -0.16 0.23 -0.31 -0.12 0.17 -0.22 39 1 -0.02 0.02 0.01 0.13 0.40 0.06 0.09 0.27 0.03 40 1 -0.01 -0.01 0.03 -0.15 -0.13 0.20 -0.10 -0.09 0.12 41 6 0.01 0.01 -0.01 -0.01 0.02 0.01 -0.01 0.01 0.01 42 1 0.00 -0.02 0.07 0.16 -0.08 -0.17 0.14 -0.08 -0.14 43 1 -0.01 0.00 0.00 0.04 0.03 0.11 0.06 0.03 0.09 44 1 0.01 0.02 -0.00 -0.10 -0.18 -0.10 -0.09 -0.14 -0.09 45 6 0.01 0.00 0.01 0.01 0.01 -0.01 0.01 0.00 -0.01 46 1 -0.03 0.07 -0.10 0.01 -0.05 0.16 0.01 -0.05 0.14 47 1 -0.01 -0.06 -0.01 -0.01 0.10 -0.02 -0.01 0.09 -0.03 48 1 0.05 0.08 0.01 -0.13 -0.10 0.03 -0.12 -0.08 0.03 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 -0.03 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 0.02 -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 -0.01 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 0.01 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 0.01 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 -0.00 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 -0.00 166 167 168 A A A Frequencies -- 1463.8844 1465.1773 1466.9452 Red. masses -- 2.1272 1.0433 1.0432 Frc consts -- 2.6857 1.3196 1.3227 IR Inten -- 20.1619 0.5924 0.2713 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 0.01 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 0.01 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 0.02 -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 -0.01 -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 0.01 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 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.03 -0.02 -0.01 21 1 0.00 0.01 0.00 -0.00 0.00 0.00 0.01 0.03 0.02 22 1 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.02 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 24 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.05 -0.07 -0.04 25 1 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.07 0.13 -0.03 26 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.10 0.13 0.06 27 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 28 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.08 -0.06 -0.06 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.13 -0.06 30 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.12 0.05 0.06 31 6 -0.01 -0.01 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 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 34 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 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 0.01 -0.00 0.00 38 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.08 0.09 -0.05 39 1 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.07 0.03 -0.02 40 1 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.09 -0.06 -0.03 41 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.01 42 1 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.07 0.15 -0.13 43 1 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.31 -0.16 0.18 44 1 0.01 0.01 0.01 -0.00 0.00 -0.00 0.06 -0.33 0.03 45 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.01 0.00 46 1 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.17 0.19 -0.14 47 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.28 -0.12 0.30 48 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.45 0.13 -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 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 51 6 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 52 1 0.00 -0.02 0.01 -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 -0.01 -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 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 57 1 0.00 0.01 -0.00 0.09 0.06 0.04 0.00 -0.00 0.00 58 1 0.01 -0.01 0.01 0.05 -0.04 -0.04 -0.00 0.00 -0.00 59 1 -0.00 -0.01 0.00 -0.04 0.06 0.05 0.00 0.00 0.00 60 6 -0.00 0.00 0.00 -0.02 0.00 0.03 -0.00 0.00 0.00 61 1 -0.00 0.00 -0.01 -0.24 -0.06 -0.23 -0.00 -0.00 -0.00 62 1 0.00 -0.01 -0.00 0.25 -0.14 -0.38 0.00 -0.00 -0.00 63 1 -0.00 0.01 0.00 0.27 0.13 0.13 0.00 0.00 0.00 64 6 0.00 -0.00 -0.00 0.02 -0.01 -0.04 0.00 -0.00 -0.00 65 1 -0.01 -0.01 -0.00 -0.24 -0.25 -0.00 -0.00 -0.00 -0.00 66 1 0.01 0.01 0.00 0.26 0.23 0.11 0.00 0.00 0.00 67 1 -0.01 0.00 0.02 -0.27 0.12 0.42 -0.00 0.00 0.00 68 6 0.02 -0.14 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 69 6 0.07 0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 70 1 -0.05 0.14 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 71 6 -0.15 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 72 1 0.33 0.34 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 73 6 0.01 -0.09 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 74 1 -0.07 0.62 -0.03 0.00 -0.01 0.00 -0.00 0.00 -0.00 75 6 0.16 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 76 1 -0.38 0.25 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 77 6 -0.10 0.04 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 78 1 0.08 0.19 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 169 170 171 A A A Frequencies -- 1467.1557 1469.0968 1472.7819 Red. masses -- 1.0440 1.0413 1.0435 Frc consts -- 1.3241 1.3241 1.3336 IR Inten -- 0.1984 0.0705 1.0549 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 0.01 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 0.01 -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 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 18 6 0.00 0.01 0.01 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 0.10 -0.08 -0.04 -0.00 0.00 0.00 -0.07 0.03 -0.03 21 1 0.04 0.09 0.05 -0.00 -0.00 0.00 -0.07 -0.03 0.07 22 1 -0.01 -0.11 0.04 0.00 0.00 -0.00 0.06 -0.01 0.05 23 6 -0.01 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 1 0.10 -0.17 -0.13 0.00 -0.00 -0.00 0.04 -0.01 0.02 25 1 -0.18 0.36 -0.11 -0.00 0.00 -0.00 -0.02 -0.01 0.02 26 1 0.23 0.32 0.18 0.00 0.00 0.00 0.03 0.02 -0.02 27 6 0.03 0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 28 1 0.20 -0.15 -0.12 -0.00 0.00 0.00 -0.03 -0.00 -0.05 29 1 -0.30 -0.29 -0.16 0.00 0.00 -0.00 0.03 0.00 0.03 30 1 -0.29 0.12 0.16 0.00 -0.00 0.00 0.05 0.03 -0.05 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 -0.00 -0.00 33 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 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 -0.00 37 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.03 38 1 0.05 -0.05 0.03 0.00 0.00 -0.00 0.23 -0.18 -0.10 39 1 -0.04 -0.03 0.01 -0.00 0.00 0.00 -0.20 0.27 0.13 40 1 0.05 0.03 0.01 0.00 0.00 0.00 0.27 0.14 0.39 41 6 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.01 42 1 0.01 -0.05 0.07 -0.00 -0.00 0.00 -0.13 0.17 -0.04 43 1 0.11 0.06 -0.08 0.00 0.00 -0.00 -0.28 -0.14 0.10 44 1 -0.01 0.14 0.00 0.00 0.00 0.00 0.10 -0.20 0.07 45 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.03 46 1 0.07 -0.07 0.03 0.00 -0.00 -0.00 0.17 -0.07 -0.28 47 1 -0.12 0.03 -0.12 -0.00 -0.00 -0.00 -0.23 -0.20 -0.21 48 1 -0.17 -0.04 0.08 -0.00 0.00 0.00 -0.11 0.12 0.10 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 0.01 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 0.02 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 -0.30 -0.17 -0.18 -0.00 -0.00 0.00 58 1 -0.00 0.00 -0.00 -0.10 0.09 0.19 -0.01 0.00 -0.00 59 1 0.00 0.00 -0.00 0.13 -0.26 -0.16 0.00 0.01 -0.00 60 6 -0.00 0.00 -0.00 -0.02 0.01 -0.02 -0.00 0.00 0.00 61 1 -0.00 -0.00 0.00 0.02 -0.12 0.29 -0.00 -0.00 0.00 62 1 0.00 0.00 -0.00 0.04 0.17 -0.07 0.00 0.00 -0.01 63 1 0.00 -0.00 0.00 0.25 -0.22 0.00 0.01 -0.00 0.00 64 6 -0.00 0.00 0.00 0.00 -0.04 0.00 -0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.01 0.18 -0.35 0.00 -0.00 0.00 66 1 -0.00 -0.00 -0.00 -0.15 0.44 0.10 0.00 -0.00 -0.00 67 1 0.00 -0.00 -0.00 0.07 -0.07 0.24 -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 0.00 172 173 174 A A A Frequencies -- 1474.3282 1478.2869 1484.1588 Red. masses -- 1.0441 1.0466 1.0696 Frc consts -- 1.3371 1.3476 1.3882 IR Inten -- 1.3299 1.2201 4.2827 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 0.01 -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 -0.01 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 -0.01 0.00 -0.01 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 -0.00 0.02 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 -0.02 -0.03 -0.00 0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.02 -0.04 0.03 -0.02 19 6 0.00 0.00 0.00 0.02 0.01 -0.02 -0.02 0.01 0.01 20 1 0.00 -0.00 -0.00 -0.24 0.07 -0.18 0.30 -0.24 -0.10 21 1 0.00 0.00 -0.00 -0.29 -0.09 0.38 0.20 0.24 0.00 22 1 -0.00 -0.00 -0.00 0.24 -0.16 0.24 -0.13 -0.25 0.04 23 6 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 -0.02 0.01 -0.02 24 1 0.00 0.00 0.00 0.22 -0.09 0.08 0.33 0.04 0.37 25 1 -0.00 -0.00 0.00 -0.15 0.06 0.07 -0.10 -0.34 0.31 26 1 -0.00 -0.00 -0.00 0.19 0.20 -0.03 0.12 0.01 -0.31 27 6 -0.00 -0.00 0.00 -0.01 -0.01 0.02 0.02 -0.01 0.01 28 1 -0.00 0.00 -0.00 -0.16 -0.00 -0.25 0.00 0.00 0.02 29 1 0.00 0.00 0.00 0.16 0.01 0.16 -0.07 -0.00 -0.07 30 1 0.00 0.00 -0.00 0.26 0.17 -0.24 -0.07 0.01 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 0.00 -0.00 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 0.01 0.00 0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 -0.03 0.02 0.03 -0.04 0.05 -0.06 39 1 0.00 -0.00 -0.00 0.04 -0.07 -0.03 0.04 0.05 -0.00 40 1 -0.00 -0.00 -0.01 -0.05 -0.02 -0.07 -0.05 -0.04 0.01 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 -0.03 -0.01 0.08 -0.09 0.05 0.10 43 1 0.00 0.00 -0.00 0.05 0.03 -0.08 -0.04 -0.02 -0.07 44 1 -0.00 0.00 -0.00 0.02 0.13 0.03 0.07 0.10 0.07 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 -0.03 0.02 0.02 0.02 -0.01 -0.03 47 1 0.00 0.00 0.00 0.05 0.01 0.05 -0.02 -0.03 -0.01 48 1 0.00 -0.00 -0.00 0.05 -0.01 -0.03 0.00 0.01 0.00 49 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 50 1 0.02 -0.03 -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 -0.01 -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 -0.01 0.00 0.00 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 -0.02 -0.16 0.22 0.00 0.00 -0.00 -0.00 -0.00 -0.00 58 1 -0.38 0.18 -0.16 0.00 -0.00 0.00 0.00 0.00 0.00 59 1 0.04 0.42 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 60 6 -0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 61 1 -0.10 -0.17 0.23 0.00 0.00 -0.00 -0.00 0.00 -0.01 62 1 0.16 0.14 -0.26 -0.00 -0.00 0.00 0.00 -0.00 -0.00 63 1 0.40 -0.20 0.06 -0.00 0.00 -0.00 0.00 0.00 0.00 64 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 65 1 0.06 0.01 0.12 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 66 1 -0.03 -0.23 -0.07 -0.00 0.00 0.00 0.00 -0.00 0.00 67 1 0.04 -0.00 -0.23 -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 0.00 175 176 177 A A A Frequencies -- 1486.1123 1493.5786 1494.7371 Red. masses -- 1.0716 1.0936 1.0805 Frc consts -- 1.3944 1.4374 1.4223 IR Inten -- 1.6353 8.3542 8.3473 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 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.02 -0.00 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 0.00 -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 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.07 0.07 0.05 0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 1 -0.03 -0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 22 1 0.02 0.10 -0.04 -0.00 -0.00 0.00 -0.01 0.00 -0.00 23 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 1 -0.12 0.01 -0.10 0.00 -0.00 0.00 0.03 -0.02 0.00 25 1 0.06 0.06 -0.08 -0.00 -0.00 0.00 -0.03 0.02 0.01 26 1 -0.07 -0.05 0.07 0.00 0.00 -0.00 0.03 0.04 0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 0.03 -0.01 0.01 -0.00 0.00 0.00 -0.01 0.02 0.03 29 1 -0.02 -0.02 -0.01 0.00 0.00 -0.00 0.02 0.03 0.01 30 1 -0.02 -0.01 0.02 -0.00 -0.00 0.00 0.01 -0.03 0.00 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 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 35 1 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.06 -0.05 0.01 36 6 0.03 -0.04 -0.00 0.00 0.00 0.00 0.03 0.02 -0.05 37 6 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.02 0.00 0.01 38 1 -0.18 0.23 -0.23 0.00 0.00 -0.00 0.09 -0.10 0.05 39 1 0.18 0.22 -0.01 -0.00 0.00 0.00 -0.04 -0.08 0.00 40 1 -0.21 -0.15 0.04 0.00 -0.00 0.00 0.10 0.08 -0.03 41 6 0.01 -0.02 -0.03 0.00 -0.00 -0.00 0.02 0.00 -0.00 42 1 -0.34 0.18 0.36 -0.00 0.00 0.00 -0.21 0.23 0.01 43 1 -0.15 -0.07 -0.27 -0.00 -0.00 0.00 -0.33 -0.17 0.04 44 1 0.25 0.34 0.25 0.00 -0.00 0.00 0.17 -0.15 0.14 45 6 -0.01 0.02 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.03 46 1 0.05 -0.02 -0.06 -0.00 -0.00 0.00 -0.09 -0.07 0.52 47 1 -0.04 -0.06 -0.02 0.00 0.00 0.00 0.10 0.42 0.06 48 1 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.21 -0.31 0.00 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 -0.01 0.00 0.01 -0.00 0.00 -0.00 52 1 0.00 -0.00 -0.00 -0.01 0.01 0.01 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 0.01 0.03 -0.06 0.00 0.00 0.00 56 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.02 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.01 0.06 -0.07 -0.01 -0.01 -0.01 58 1 0.00 -0.00 -0.00 0.06 -0.04 -0.01 -0.01 0.01 0.01 59 1 -0.00 0.00 0.00 0.02 -0.06 -0.01 0.01 -0.01 -0.01 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 0.21 -0.05 0.42 -0.00 0.00 -0.01 62 1 -0.00 0.00 0.00 -0.14 0.29 0.21 0.00 -0.00 -0.00 63 1 -0.00 -0.00 -0.00 -0.00 -0.34 -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 -0.00 -0.22 -0.34 0.22 -0.00 -0.00 0.01 66 1 -0.00 0.00 0.00 0.34 -0.13 0.04 0.00 -0.01 -0.00 67 1 0.00 -0.00 0.00 -0.30 0.16 0.13 -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 0.00 178 179 180 A A A Frequencies -- 1494.8813 1497.2361 1505.7299 Red. masses -- 1.0622 1.0793 1.0659 Frc consts -- 1.3985 1.4255 1.4239 IR Inten -- 4.3205 4.4441 10.8787 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 0.01 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 -0.01 -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 0.06 -0.01 0.00 0.01 -0.00 18 6 -0.00 0.00 -0.00 -0.02 -0.04 -0.03 0.01 0.00 -0.01 19 6 -0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 -0.00 20 1 0.00 -0.00 -0.00 -0.08 0.09 0.05 -0.05 0.02 -0.02 21 1 0.00 0.00 0.00 -0.02 -0.11 -0.11 -0.04 -0.02 0.04 22 1 -0.00 -0.00 0.00 -0.04 0.14 -0.09 0.04 -0.00 0.03 23 6 -0.00 0.00 -0.00 -0.02 -0.02 -0.00 -0.00 0.00 0.00 24 1 0.01 -0.00 0.00 0.27 -0.16 0.03 -0.01 0.01 0.01 25 1 -0.00 -0.00 0.00 -0.24 0.19 0.07 0.02 -0.03 0.01 26 1 0.00 0.00 -0.00 0.27 0.31 0.03 -0.02 -0.03 -0.02 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 -0.04 0.19 0.46 0.05 0.01 0.09 29 1 0.00 0.00 -0.00 0.13 0.33 -0.02 -0.05 0.01 -0.05 30 1 -0.00 -0.00 0.00 0.02 -0.39 0.13 -0.07 -0.06 0.07 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 0.01 -0.00 -0.00 -0.01 0.00 36 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.04 -0.03 -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 -0.03 0.03 -0.02 0.24 -0.16 -0.14 39 1 -0.00 -0.00 -0.00 0.02 0.02 -0.00 -0.21 0.27 0.13 40 1 0.00 0.00 -0.00 -0.03 -0.02 -0.00 0.24 0.12 0.37 41 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.01 42 1 -0.00 0.01 -0.00 0.01 -0.01 0.00 0.03 -0.10 0.14 43 1 -0.01 -0.01 0.00 0.02 0.01 -0.00 0.20 0.10 -0.18 44 1 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.05 0.27 -0.02 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 0.02 0.02 -0.00 -0.06 -0.20 0.14 0.15 47 1 0.00 0.01 0.00 -0.02 -0.04 -0.02 0.27 0.09 0.26 48 1 -0.01 -0.01 0.00 0.01 0.03 0.01 0.24 -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 -0.01 -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 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 55 6 -0.04 -0.03 -0.02 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 0.43 0.28 0.20 -0.00 -0.00 0.00 0.00 0.00 0.00 58 1 0.27 -0.18 -0.27 -0.00 0.00 0.00 0.00 -0.00 -0.00 59 1 -0.22 0.25 0.28 0.00 0.00 -0.00 -0.00 0.00 0.00 60 6 0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 61 1 0.05 -0.06 0.22 0.00 0.00 -0.00 0.00 0.00 0.00 62 1 -0.03 0.13 0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 63 1 0.06 -0.19 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 64 6 0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 65 1 0.03 0.15 -0.25 -0.00 -0.00 0.00 0.00 0.00 -0.00 66 1 -0.16 0.25 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 67 1 0.11 -0.07 0.11 -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 -0.00 181 182 183 A A A Frequencies -- 1507.9121 1511.4835 1525.8604 Red. masses -- 1.0731 1.0631 2.1244 Frc consts -- 1.4377 1.4310 2.9142 IR Inten -- 3.1843 16.8973 0.4259 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 -0.00 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 -0.01 0.02 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 -0.03 -0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 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 -0.02 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 0.02 0.03 -0.00 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.04 0.02 -0.03 0.00 0.00 0.00 19 6 -0.00 -0.00 -0.00 0.01 0.00 -0.02 -0.00 -0.00 0.00 20 1 0.00 -0.00 -0.00 -0.26 0.07 -0.18 0.00 -0.00 0.00 21 1 0.00 0.00 0.00 -0.28 -0.09 0.34 0.00 0.00 -0.00 22 1 0.00 -0.00 0.00 0.25 -0.11 0.23 -0.00 0.00 -0.00 23 6 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 24 1 -0.00 0.00 0.00 -0.06 0.08 0.07 -0.00 0.00 -0.00 25 1 0.00 -0.00 0.00 0.12 -0.17 0.03 0.00 0.00 -0.00 26 1 -0.00 -0.00 -0.00 -0.10 -0.15 -0.11 -0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.02 0.01 -0.02 -0.00 0.00 0.00 28 1 0.00 -0.00 -0.00 0.20 -0.01 0.29 0.00 -0.00 -0.00 29 1 -0.00 -0.00 -0.00 -0.21 0.01 -0.21 0.00 -0.00 0.00 30 1 -0.00 0.00 0.00 -0.30 -0.19 0.28 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 0.01 0.01 0.00 -0.00 -0.00 -0.00 37 6 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 38 1 0.00 -0.00 0.00 -0.04 0.01 0.05 0.00 -0.00 -0.00 39 1 -0.00 -0.00 -0.00 0.03 -0.09 -0.03 -0.00 0.00 0.00 40 1 0.00 0.00 -0.00 -0.04 -0.01 -0.09 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 0.02 -0.03 -0.00 -0.00 0.00 43 1 -0.00 -0.00 0.00 -0.04 -0.02 0.04 0.00 0.00 -0.00 44 1 0.00 -0.00 0.00 0.01 -0.05 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 0.03 -0.02 -0.02 -0.00 0.00 0.00 47 1 -0.00 0.00 -0.00 -0.04 -0.01 -0.04 0.00 -0.00 0.00 48 1 -0.00 -0.00 0.00 -0.05 0.01 0.03 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 0.01 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 51 6 0.01 -0.01 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 -0.01 0.00 53 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 54 1 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 55 6 0.04 -0.04 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 56 6 0.02 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 57 1 -0.07 -0.19 0.23 -0.00 0.00 -0.00 -0.00 -0.00 0.00 58 1 -0.40 0.19 -0.18 0.00 -0.00 0.00 -0.00 0.00 -0.00 59 1 0.09 0.41 -0.09 -0.00 -0.00 0.00 0.00 0.00 -0.00 60 6 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 61 1 0.14 0.15 -0.08 -0.00 -0.00 0.00 -0.00 0.00 -0.00 62 1 -0.17 -0.08 0.27 0.00 0.00 -0.00 0.00 -0.00 -0.00 63 1 -0.33 0.07 -0.08 0.00 -0.00 0.00 0.00 0.00 0.00 64 6 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 65 1 -0.11 -0.03 -0.15 0.00 -0.00 0.00 0.00 0.00 -0.00 66 1 0.08 0.27 0.09 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 67 1 -0.05 0.01 0.28 -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 0.13 0.02 0.00 69 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.09 0.09 -0.01 70 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.47 -0.14 0.03 71 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.09 -0.13 0.00 72 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.40 0.22 0.00 73 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.10 0.04 0.00 74 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.13 -0.05 0.01 75 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.12 0.08 -0.01 76 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.44 -0.15 0.02 77 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.10 0.00 78 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.40 0.21 0.01 184 185 186 A A A Frequencies -- 1583.6051 1600.3267 1607.5906 Red. masses -- 4.1902 4.8225 5.2516 Frc consts -- 6.1913 7.2768 7.9964 IR Inten -- 151.8453 19.4177 6.2245 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 0.03 0.07 0.07 10 7 0.11 -0.14 -0.03 0.11 -0.13 -0.06 -0.04 0.05 0.02 11 7 0.13 -0.20 0.00 -0.04 0.09 -0.05 -0.00 -0.01 0.01 12 5 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.02 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 -0.03 -0.05 0.07 15 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.07 -0.01 -0.09 16 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.05 0.06 -0.05 17 1 0.02 0.01 0.01 0.00 0.00 0.00 -0.10 -0.05 -0.06 18 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -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 -0.00 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 -0.01 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 0.02 -0.01 -0.03 32 6 0.02 0.02 0.01 0.05 0.07 0.05 0.19 0.27 0.22 33 1 0.03 0.00 -0.03 0.07 -0.03 -0.10 0.27 -0.14 -0.41 34 6 -0.03 -0.03 -0.01 -0.07 -0.07 -0.04 -0.25 -0.27 -0.15 35 1 0.05 0.01 -0.03 0.12 0.02 -0.08 0.44 0.05 -0.30 36 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -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 0.02 -0.00 -0.03 39 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 40 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 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 -0.03 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 0.01 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 -0.00 0.02 -0.02 -0.01 47 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 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 -0.22 0.31 0.03 -0.06 0.05 0.08 0.04 -0.04 -0.03 50 1 0.39 -0.54 -0.07 0.06 -0.15 0.08 -0.05 0.09 -0.02 51 6 0.02 0.01 -0.06 -0.20 0.32 -0.02 0.05 -0.08 0.01 52 1 0.11 -0.21 0.07 0.01 -0.33 0.49 -0.01 0.10 -0.13 53 6 -0.10 0.11 0.09 0.20 -0.27 -0.05 -0.04 0.06 0.00 54 1 0.25 -0.17 -0.33 -0.17 -0.03 0.44 0.02 0.02 -0.08 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 0.02 -0.00 -0.03 0.05 0.00 0.01 -0.01 58 1 -0.04 0.02 -0.02 -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 -0.01 -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 -0.00 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 -0.01 0.00 -0.01 0.00 -0.00 0.00 67 1 0.01 -0.00 0.01 0.01 -0.01 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 -0.02 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 -0.01 0.03 -0.00 -0.01 0.05 -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 -0.03 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 0.01 0.02 0.00 -0.00 -0.00 -0.00 78 1 -0.03 -0.02 0.00 -0.05 -0.02 -0.00 0.00 -0.00 0.00 187 188 189 A A A Frequencies -- 1612.5752 1617.8315 1644.8637 Red. masses -- 5.3452 5.2609 5.6955 Frc consts -- 8.1894 8.1129 9.0791 IR Inten -- 2.9216 0.4795 2.0810 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 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 10 7 0.02 -0.02 -0.00 -0.03 0.03 0.01 -0.00 -0.00 0.00 11 7 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 12 5 -0.02 -0.00 -0.00 0.00 0.02 -0.00 0.03 0.01 -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 -0.24 0.31 -0.00 -0.01 0.01 0.00 0.00 -0.00 15 1 -0.30 -0.03 -0.43 -0.01 -0.00 -0.02 0.00 0.00 0.01 16 6 0.22 0.27 -0.24 0.01 0.01 -0.01 -0.00 -0.00 0.00 17 1 -0.43 -0.20 -0.27 -0.01 -0.01 -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 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 1 -0.04 0.01 -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 -0.04 -0.06 -0.05 -0.01 -0.01 -0.01 0.00 0.00 0.00 33 1 -0.06 0.03 0.09 -0.01 0.01 0.02 0.00 -0.00 -0.01 34 6 0.05 0.06 0.03 0.01 0.01 0.01 -0.00 -0.00 -0.00 35 1 -0.09 -0.01 0.06 -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 0.01 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 -0.02 0.02 0.01 0.03 -0.03 -0.01 0.00 -0.00 -0.00 50 1 0.02 -0.04 0.00 -0.04 0.06 -0.01 -0.00 0.00 -0.00 51 6 -0.01 0.02 -0.01 0.02 -0.04 0.01 0.00 -0.00 0.00 52 1 0.01 -0.04 0.04 -0.01 0.06 -0.06 -0.00 0.00 -0.00 53 6 0.01 -0.01 0.00 -0.02 0.02 -0.00 -0.00 0.00 -0.00 54 1 0.00 -0.01 0.01 -0.00 0.02 -0.03 -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 -0.20 -0.04 -0.00 69 6 0.01 -0.00 -0.00 -0.12 0.14 -0.01 0.31 -0.04 0.01 70 1 -0.01 0.00 0.00 0.28 -0.03 0.01 -0.33 0.24 -0.03 71 6 -0.00 0.00 -0.00 -0.02 -0.20 0.01 -0.28 -0.11 -0.00 72 1 -0.00 0.01 -0.00 0.18 -0.08 0.01 0.22 0.27 -0.01 73 6 0.00 -0.01 0.00 -0.06 0.37 -0.02 0.14 0.01 0.00 74 1 0.00 0.02 -0.00 0.04 -0.52 0.02 0.16 0.03 0.01 75 6 -0.01 0.01 -0.00 0.10 -0.21 0.01 -0.28 0.04 -0.01 76 1 0.01 0.00 0.00 -0.24 -0.09 -0.01 0.26 -0.19 0.02 77 6 -0.00 -0.00 -0.00 0.09 0.19 -0.00 0.28 0.12 0.01 78 1 0.01 0.00 0.00 -0.36 -0.13 -0.01 -0.27 -0.28 -0.00 190 191 192 A A A Frequencies -- 3007.5913 3009.5005 3011.1489 Red. masses -- 1.0371 1.0354 1.0363 Frc consts -- 5.5273 5.5251 5.5358 IR Inten -- 64.1061 78.3001 6.9545 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 -0.03 -0.03 0.00 0.01 0.01 -0.00 -0.01 -0.01 20 1 0.19 0.31 -0.19 -0.08 -0.14 0.08 0.07 0.11 -0.07 21 1 0.21 -0.20 0.11 -0.09 0.09 -0.05 0.08 -0.07 0.04 22 1 -0.31 0.19 0.39 0.13 -0.08 -0.16 -0.11 0.07 0.14 23 6 0.01 -0.00 -0.02 -0.01 0.00 0.02 -0.01 0.01 0.04 24 1 -0.10 -0.17 0.10 0.10 0.17 -0.10 0.20 0.34 -0.20 25 1 0.15 0.11 0.16 -0.15 -0.12 -0.17 -0.30 -0.23 -0.33 26 1 -0.11 0.11 -0.06 0.12 -0.11 0.06 0.24 -0.22 0.12 27 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 28 1 -0.02 -0.03 0.01 0.00 0.00 -0.00 -0.08 -0.12 0.04 29 1 0.03 -0.01 -0.03 0.00 -0.00 -0.00 0.11 -0.05 -0.13 30 1 0.02 0.01 0.03 0.00 0.00 0.00 0.07 0.05 0.11 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 0.00 -0.00 38 1 -0.05 -0.06 -0.02 0.02 0.02 0.01 -0.04 -0.05 -0.02 39 1 0.03 -0.02 0.08 -0.01 0.01 -0.03 0.03 -0.01 0.06 40 1 -0.03 0.04 0.00 0.01 -0.02 -0.00 -0.02 0.04 0.00 41 6 0.00 -0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.02 42 1 -0.07 -0.07 -0.03 -0.28 -0.27 -0.11 0.18 0.18 0.07 43 1 -0.04 0.09 0.01 -0.17 0.35 0.04 0.11 -0.22 -0.02 44 1 0.07 0.00 -0.07 0.31 0.01 -0.30 -0.20 -0.01 0.19 45 6 0.01 -0.02 0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 46 1 0.19 0.18 0.06 0.19 0.18 0.06 0.09 0.09 0.03 47 1 -0.18 -0.00 0.19 -0.18 -0.00 0.18 -0.09 -0.00 0.09 48 1 -0.15 0.08 -0.31 -0.14 0.08 -0.29 -0.07 0.04 -0.15 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 -0.00 193 194 195 A A A Frequencies -- 3012.4727 3015.5988 3016.0802 Red. masses -- 1.0363 1.0351 1.0356 Frc consts -- 5.5410 5.5461 5.5507 IR Inten -- 30.3060 24.5115 50.7561 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 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.12 0.20 -0.12 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 1 0.13 -0.12 0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 -0.18 0.11 0.22 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 0.07 0.12 -0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 1 -0.10 -0.08 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.08 -0.08 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 -0.08 -0.12 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 1 0.11 -0.05 -0.13 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 1 0.07 0.05 0.11 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 0.04 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 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 6 0.01 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 42 1 -0.19 -0.19 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.12 0.24 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 1 0.22 0.01 -0.21 -0.00 -0.00 0.00 -0.00 -0.00 0.00 45 6 -0.01 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 1 -0.24 -0.23 -0.08 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 0.23 0.00 -0.24 -0.00 -0.00 0.00 0.00 0.00 -0.00 48 1 0.18 -0.10 0.37 -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 -0.01 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 0.00 -0.01 0.00 0.01 -0.04 57 1 -0.00 0.00 0.00 -0.07 0.08 0.03 -0.22 0.26 0.12 58 1 -0.00 -0.00 0.00 -0.06 -0.11 0.00 -0.19 -0.35 0.01 59 1 0.00 -0.00 0.00 0.12 -0.00 0.09 0.41 -0.01 0.29 60 6 0.00 0.00 0.00 0.03 0.04 -0.00 0.00 0.00 -0.00 61 1 0.00 -0.00 -0.00 0.30 -0.35 -0.18 0.02 -0.02 -0.01 62 1 -0.00 0.00 -0.00 -0.47 0.03 -0.32 -0.02 0.00 -0.02 63 1 -0.00 -0.00 0.00 -0.13 -0.12 0.51 -0.01 -0.01 0.03 64 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.03 0.00 -0.02 65 1 0.00 -0.00 -0.00 -0.11 0.12 0.07 0.24 -0.25 -0.15 66 1 -0.00 -0.00 0.00 0.05 0.05 -0.17 -0.11 -0.12 0.39 67 1 0.00 0.00 0.00 -0.07 -0.15 -0.00 0.16 0.33 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 -0.00 196 197 198 A A A Frequencies -- 3016.6949 3019.1913 3028.1731 Red. masses -- 1.0368 1.0368 1.0384 Frc consts -- 5.5590 5.5684 5.6104 IR Inten -- 50.4739 26.1824 54.1232 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 0.01 -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 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.07 0.11 -0.07 0.00 0.00 -0.00 0.04 0.06 -0.04 21 1 0.08 -0.07 0.04 0.00 -0.00 0.00 0.04 -0.04 0.02 22 1 -0.11 0.07 0.14 -0.00 0.00 0.00 -0.04 0.02 0.05 23 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 24 1 0.07 0.13 -0.07 0.00 0.00 -0.00 0.00 0.01 -0.00 25 1 -0.11 -0.09 -0.12 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 26 1 0.09 -0.08 0.04 0.00 -0.00 0.00 0.01 -0.01 0.00 27 6 0.03 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 28 1 0.26 0.40 -0.14 0.00 0.00 -0.00 0.01 0.01 -0.00 29 1 -0.38 0.16 0.44 -0.00 0.00 0.00 -0.01 0.00 0.01 30 1 -0.25 -0.17 -0.38 -0.00 -0.00 -0.00 -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 0.02 38 1 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 0.43 0.54 0.20 39 1 0.01 -0.01 0.03 0.00 -0.00 0.00 -0.19 0.10 -0.44 40 1 -0.01 0.02 0.00 -0.00 0.00 0.00 0.23 -0.39 -0.02 41 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.03 0.03 0.01 43 1 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.02 -0.05 -0.00 44 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.04 -0.00 0.04 45 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 46 1 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.03 0.03 0.01 47 1 0.03 0.00 -0.03 -0.00 -0.00 0.00 -0.04 0.00 0.04 48 1 0.02 -0.01 0.04 -0.00 0.00 -0.00 -0.03 0.02 -0.07 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 0.19 -0.22 -0.10 0.00 -0.00 -0.00 58 1 -0.00 -0.00 0.00 0.17 0.31 -0.01 0.00 0.00 -0.00 59 1 0.00 -0.00 0.00 -0.35 0.01 -0.25 -0.00 0.00 -0.00 60 6 0.00 0.00 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 61 1 0.00 -0.00 -0.00 0.12 -0.14 -0.07 0.00 -0.00 -0.00 62 1 -0.00 0.00 -0.00 -0.19 0.01 -0.13 -0.00 0.00 -0.00 63 1 -0.00 -0.00 0.00 -0.05 -0.05 0.20 -0.00 -0.00 0.00 64 6 0.00 -0.00 0.00 -0.03 0.00 -0.02 -0.00 0.00 -0.00 65 1 -0.00 0.00 0.00 0.24 -0.25 -0.15 0.00 -0.00 -0.00 66 1 0.00 0.00 -0.01 -0.10 -0.11 0.38 -0.00 -0.00 0.00 67 1 -0.00 -0.01 -0.00 0.16 0.33 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 -0.00 199 200 201 A A A Frequencies -- 3099.3773 3100.0945 3105.5715 Red. masses -- 1.1004 1.0996 1.1006 Frc consts -- 6.2282 6.2263 6.2538 IR Inten -- 19.0925 59.7443 50.1042 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 -0.04 -0.02 0.04 -0.04 -0.01 0.04 0.01 0.00 -0.01 20 1 0.23 0.40 -0.23 0.22 0.37 -0.21 -0.04 -0.07 0.04 21 1 0.03 -0.04 0.04 0.04 -0.05 0.04 0.00 0.00 -0.00 22 1 0.25 -0.16 -0.32 0.24 -0.16 -0.30 -0.05 0.03 0.06 23 6 0.05 0.05 0.01 -0.05 -0.04 -0.01 0.00 0.00 0.00 24 1 -0.22 -0.38 0.24 0.22 0.38 -0.24 -0.00 -0.00 0.00 25 1 -0.28 -0.22 -0.32 0.29 0.22 0.33 -0.00 -0.00 -0.00 26 1 -0.04 0.05 -0.02 0.05 -0.06 0.02 -0.00 0.00 -0.00 27 6 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 28 1 -0.02 -0.03 0.01 -0.07 -0.11 0.04 0.02 0.02 -0.01 29 1 -0.02 0.01 0.03 -0.06 0.03 0.07 0.02 -0.01 -0.02 30 1 0.00 0.00 -0.00 -0.02 -0.01 -0.03 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 -0.01 -0.01 36 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 6 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 38 1 -0.05 -0.07 -0.02 -0.05 -0.07 -0.02 -0.01 -0.01 -0.00 39 1 -0.03 0.02 -0.08 -0.03 0.02 -0.08 -0.01 0.00 -0.02 40 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 41 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.07 0.02 -0.02 42 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 -0.38 -0.16 43 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 0.13 0.01 44 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.45 -0.02 0.46 45 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.02 -0.02 -0.01 -0.04 46 1 0.07 0.07 0.02 0.08 0.08 0.02 0.22 0.21 0.06 47 1 -0.05 -0.00 0.05 -0.06 -0.00 0.05 -0.10 0.00 0.09 48 1 0.05 -0.03 0.10 0.06 -0.03 0.11 0.14 -0.09 0.29 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 0.00 202 203 204 A A A Frequencies -- 3106.3100 3112.4146 3113.1751 Red. masses -- 1.1007 1.1012 1.1008 Frc consts -- 6.2575 6.2851 6.2861 IR Inten -- 50.7902 12.2762 57.6468 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 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 -0.08 -0.13 0.08 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 -0.09 0.06 0.12 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 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 28 1 0.03 0.05 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 1 0.03 -0.01 -0.04 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 -0.01 -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 -0.02 0.01 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 40 1 0.03 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 6 -0.04 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 0.22 0.22 0.09 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 0.02 -0.06 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 44 1 0.25 0.01 -0.25 -0.00 -0.00 0.00 -0.00 -0.00 0.00 45 6 -0.02 -0.01 -0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.28 0.27 0.07 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.29 -0.00 0.28 0.00 -0.00 -0.00 0.00 -0.00 -0.00 48 1 0.26 -0.15 0.53 -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 0.01 -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 -0.01 0.00 -0.00 -0.07 -0.01 -0.01 57 1 -0.00 0.00 0.00 0.05 -0.05 -0.02 0.20 -0.24 -0.12 58 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.17 0.34 -0.02 59 1 -0.00 0.00 -0.00 0.05 0.00 0.04 0.42 -0.01 0.31 60 6 0.00 -0.00 0.00 0.01 -0.00 0.05 -0.01 0.01 -0.05 61 1 -0.00 0.00 0.00 0.05 -0.06 -0.02 -0.04 0.04 0.01 62 1 -0.00 0.00 -0.00 -0.24 0.01 -0.16 0.33 -0.02 0.21 63 1 0.00 0.00 -0.00 0.10 0.09 -0.36 -0.12 -0.11 0.44 64 6 0.00 0.00 -0.00 0.05 -0.00 -0.06 0.02 -0.00 -0.02 65 1 -0.00 0.00 0.00 -0.35 0.38 0.20 -0.11 0.12 0.06 66 1 -0.00 -0.00 0.00 -0.15 -0.19 0.59 -0.05 -0.06 0.19 67 1 -0.00 -0.00 -0.00 -0.06 -0.14 -0.02 -0.03 -0.06 -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 -0.00 205 206 207 A A A Frequencies -- 3113.5563 3113.6997 3115.4500 Red. masses -- 1.1010 1.1010 1.0868 Frc consts -- 6.2888 6.2894 6.2151 IR Inten -- 25.6194 83.9022 47.0543 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 -0.01 -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 -0.00 20 1 0.00 0.00 -0.00 -0.05 -0.08 0.04 -0.00 -0.00 0.00 21 1 0.00 -0.00 0.00 -0.04 0.04 -0.02 0.00 -0.00 0.00 22 1 0.00 -0.00 -0.00 -0.05 0.04 0.07 -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 -0.02 -0.04 0.03 0.00 0.00 -0.00 25 1 0.00 0.00 0.00 -0.03 -0.02 -0.03 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 0.05 0.02 -0.07 -0.00 -0.00 0.00 28 1 0.01 0.02 -0.01 -0.31 -0.49 0.16 0.01 0.02 -0.01 29 1 0.02 -0.01 -0.02 -0.46 0.20 0.51 0.01 -0.00 -0.01 30 1 -0.01 -0.00 -0.01 0.16 0.10 0.20 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 -0.00 -0.00 -0.00 0.00 0.00 0.00 38 1 -0.00 -0.00 -0.00 0.03 0.04 0.01 -0.01 -0.02 -0.01 39 1 -0.00 0.00 -0.00 0.02 -0.01 0.04 -0.01 0.01 -0.02 40 1 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.01 -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 -0.00 -0.00 -0.00 0.01 0.01 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 -0.01 45 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 46 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 0.05 0.02 47 1 0.00 -0.00 -0.00 -0.04 0.00 0.04 0.06 -0.00 -0.06 48 1 -0.00 0.00 -0.00 0.02 -0.01 0.03 -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 0.06 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 57 1 -0.19 0.23 0.11 -0.01 0.01 0.00 -0.00 0.00 0.00 58 1 -0.14 -0.29 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.00 59 1 -0.39 0.01 -0.28 -0.01 0.00 -0.01 0.00 -0.00 0.00 60 6 -0.03 0.02 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 61 1 0.06 -0.07 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 62 1 0.39 -0.02 0.26 0.02 -0.00 0.01 -0.00 0.00 -0.00 63 1 -0.11 -0.09 0.37 -0.00 -0.00 0.01 0.00 -0.00 0.00 64 6 0.02 0.00 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 65 1 -0.15 0.16 0.08 -0.01 0.01 0.00 0.00 -0.00 -0.00 66 1 -0.07 -0.09 0.29 -0.00 -0.00 0.01 0.00 0.00 -0.00 67 1 -0.05 -0.10 -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 -0.03 -0.08 0.00 70 1 0.00 0.00 -0.00 0.01 0.03 -0.00 0.38 0.88 -0.04 71 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 72 1 0.00 -0.00 0.00 0.00 -0.01 0.00 0.13 -0.18 0.01 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 -0.05 -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 0.03 -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 -0.01 0.00 208 209 210 A A A Frequencies -- 3115.7438 3117.1951 3118.1066 Red. masses -- 1.1001 1.1019 1.1005 Frc consts -- 6.2921 6.3085 6.3039 IR Inten -- 32.3448 20.4271 44.6502 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 -0.01 0.01 -0.04 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 0.02 0.03 -0.02 -0.01 -0.02 0.01 0.03 0.05 -0.03 21 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 0.02 -0.02 -0.03 -0.01 0.01 0.02 0.03 -0.02 -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 0.00 0.00 -0.00 0.02 0.03 -0.02 25 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.02 0.03 26 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 27 6 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.05 -0.06 -0.05 28 1 0.01 0.02 -0.01 0.01 0.01 -0.00 0.28 0.44 -0.17 29 1 0.03 -0.01 -0.03 -0.01 0.01 0.02 -0.13 0.04 0.12 30 1 -0.02 -0.01 -0.03 0.02 0.01 0.03 0.41 0.27 0.63 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 0.01 -0.01 -0.03 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 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 38 1 0.10 0.12 0.04 -0.09 -0.11 -0.04 -0.02 -0.02 -0.01 39 1 0.06 -0.04 0.15 -0.04 0.03 -0.11 -0.01 0.01 -0.03 40 1 -0.06 0.09 0.00 0.06 -0.09 -0.00 0.01 -0.01 -0.00 41 6 0.01 0.00 -0.00 0.02 -0.08 -0.03 -0.00 0.00 0.00 42 1 -0.04 -0.04 -0.02 0.34 0.32 0.13 -0.02 -0.02 -0.01 43 1 -0.02 0.04 0.00 -0.35 0.71 0.06 0.02 -0.04 -0.00 44 1 -0.06 -0.00 0.06 -0.19 -0.03 0.18 0.01 0.00 -0.01 45 6 0.07 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.42 -0.42 -0.15 -0.03 -0.03 -0.01 -0.02 -0.02 -0.01 47 1 -0.49 0.01 0.51 -0.01 0.00 0.01 -0.01 0.00 0.01 48 1 0.04 -0.01 0.05 -0.01 0.01 -0.02 -0.00 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 0.00 -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 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 70 1 0.05 0.11 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 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 -0.02 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 -0.01 -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 -0.00 211 212 213 A A A Frequencies -- 3120.0171 3121.5755 3126.3470 Red. masses -- 1.1010 1.0967 1.1021 Frc consts -- 6.3144 6.2961 6.3470 IR Inten -- 53.6773 86.4402 10.2386 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 0.01 0.00 0.00 -0.00 20 1 0.00 0.00 -0.00 0.05 0.08 -0.05 -0.00 -0.00 0.00 21 1 -0.00 0.00 -0.00 -0.02 0.02 -0.01 0.00 -0.00 0.00 22 1 0.00 -0.00 -0.00 0.05 -0.04 -0.07 -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 0.01 -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 0.03 0.04 -0.02 -0.00 -0.00 0.00 29 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 -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 -0.00 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 -0.03 -0.05 -0.05 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.37 0.46 0.17 -0.00 -0.00 -0.00 39 1 0.00 -0.00 0.00 0.20 -0.13 0.48 -0.00 0.00 -0.00 40 1 -0.00 0.00 0.00 -0.23 0.34 0.01 0.00 -0.00 -0.00 41 6 0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.10 0.09 0.04 -0.00 -0.00 -0.00 43 1 -0.00 0.00 0.00 -0.08 0.16 0.01 0.00 -0.00 -0.00 44 1 -0.00 -0.00 0.00 -0.02 -0.00 0.02 0.00 0.00 -0.00 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 0.16 0.05 -0.00 -0.00 -0.00 47 1 0.00 -0.00 -0.00 0.10 -0.00 -0.11 -0.00 0.00 0.00 48 1 0.00 -0.00 0.00 0.03 -0.02 0.06 -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 0.01 -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 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 57 1 -0.02 0.02 0.01 0.00 -0.00 -0.00 0.09 -0.10 -0.05 58 1 -0.04 -0.08 0.01 0.00 0.00 -0.00 -0.07 -0.14 0.01 59 1 -0.07 0.00 -0.05 0.00 -0.00 0.00 -0.01 0.00 -0.01 60 6 0.07 -0.04 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 61 1 -0.49 0.60 0.30 0.00 -0.00 -0.00 -0.00 0.00 -0.00 62 1 -0.31 0.01 -0.23 0.00 -0.00 0.00 0.03 -0.00 0.02 63 1 -0.07 -0.09 0.32 0.00 0.00 -0.00 -0.01 -0.01 0.03 64 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.09 -0.00 65 1 -0.04 0.05 0.02 -0.00 0.00 0.00 -0.33 0.34 0.20 66 1 -0.02 -0.03 0.09 0.00 0.00 -0.00 0.06 0.05 -0.22 67 1 -0.01 -0.03 -0.00 0.00 0.01 0.00 0.36 0.71 0.02 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 -0.01 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 -0.00 -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 -0.00 214 215 216 A A A Frequencies -- 3130.4390 3131.7716 3136.5994 Red. masses -- 1.1012 1.1007 1.0849 Frc consts -- 6.3581 6.3608 6.2888 IR Inten -- 30.3652 17.9721 21.2122 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 0.02 -0.01 0.00 0.00 -0.00 21 1 -0.00 0.00 -0.00 -0.06 0.06 -0.04 -0.00 0.00 -0.00 22 1 -0.00 0.00 0.00 -0.02 0.01 0.02 -0.00 0.00 0.00 23 6 0.00 -0.00 0.00 -0.05 0.06 -0.05 0.00 0.00 -0.00 24 1 0.00 0.00 -0.00 -0.18 -0.29 0.17 -0.00 -0.00 0.00 25 1 -0.00 -0.00 -0.00 0.15 0.13 0.16 -0.00 -0.00 -0.00 26 1 -0.00 0.00 -0.00 0.61 -0.56 0.28 -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 0.01 -0.00 -0.01 -0.00 0.00 0.00 30 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -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 0.00 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 -0.01 -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 0.01 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 0.01 -0.09 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 57 1 -0.45 0.51 0.24 -0.00 0.00 0.00 0.00 -0.00 -0.00 58 1 0.31 0.57 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 59 1 0.01 -0.02 -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 -0.02 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 62 1 -0.03 0.00 -0.02 0.00 -0.00 0.00 -0.01 0.00 -0.00 63 1 0.00 0.00 -0.01 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 -0.09 0.09 0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 66 1 0.01 0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 67 1 0.07 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 0.02 0.04 -0.00 71 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 72 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.06 -0.01 73 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 74 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.16 0.02 0.00 75 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.03 -0.00 76 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.16 -0.37 0.01 77 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.06 0.00 78 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.52 0.72 -0.04 217 218 219 A A A Frequencies -- 3139.4381 3149.4438 3153.5975 Red. masses -- 1.0996 1.1007 1.0870 Frc consts -- 6.3857 6.4326 6.3693 IR Inten -- 13.6410 12.6213 2.6100 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 -0.05 0.07 -0.03 0.01 -0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.17 -0.25 0.15 -0.01 -0.02 0.01 0.00 0.00 -0.00 21 1 0.61 -0.54 0.35 -0.01 0.01 -0.01 -0.00 0.00 -0.00 22 1 0.14 -0.08 -0.20 -0.04 0.02 0.05 0.00 -0.00 -0.00 23 6 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 24 1 -0.02 -0.04 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 1 0.06 -0.06 0.03 -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 -0.01 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 1 -0.02 0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 1 0.01 0.01 0.01 -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 0.05 -0.07 0.04 -0.00 -0.00 -0.00 38 1 0.01 0.02 0.01 0.04 0.03 0.02 0.00 0.00 0.00 39 1 0.01 -0.00 0.01 -0.23 0.13 -0.57 0.00 -0.00 0.00 40 1 -0.02 0.04 0.00 -0.40 0.65 0.06 -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 -0.01 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 -0.01 -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 0.00 0.00 -0.00 0.00 0.00 -0.00 0.06 0.15 -0.01 71 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.03 0.00 72 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.31 0.42 -0.03 73 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.06 -0.01 -0.00 74 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.66 0.08 0.02 75 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.03 -0.00 76 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.15 -0.33 0.01 77 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.00 78 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.20 -0.27 0.02 220 221 222 A A A Frequencies -- 3164.6287 3179.6542 3258.9331 Red. masses -- 1.0934 1.0987 1.0942 Frc consts -- 6.4515 6.5448 6.8470 IR Inten -- 75.0019 50.8681 3.3004 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 -0.09 -0.04 0.02 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 -0.04 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 -0.01 -0.01 0.02 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 -0.06 52 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.51 0.32 0.72 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 -0.07 0.24 -0.22 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 0.05 0.12 -0.00 -0.04 -0.08 0.00 0.00 0.00 -0.00 71 6 0.04 -0.05 0.00 -0.02 0.04 -0.00 0.00 0.00 -0.00 72 1 -0.40 0.54 -0.04 0.27 -0.37 0.03 -0.00 0.00 -0.00 73 6 0.01 0.00 -0.00 -0.06 -0.01 -0.00 0.00 -0.00 -0.00 74 1 -0.06 -0.01 -0.00 0.71 0.08 0.02 0.00 0.00 -0.00 75 6 -0.02 -0.05 0.00 -0.02 -0.04 0.00 -0.00 -0.00 0.00 76 1 0.27 0.62 -0.02 0.19 0.45 -0.01 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 -0.15 0.20 -0.01 -0.08 0.11 -0.01 0.00 -0.00 -0.00 223 224 225 A A A Frequencies -- 3263.4996 3265.8000 3285.6938 Red. masses -- 1.0907 1.0912 1.0998 Frc consts -- 6.8443 6.8573 6.9955 IR Inten -- 4.4268 4.7031 26.8369 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 -0.01 0.00 0.00 0.00 15 1 -0.02 -0.02 -0.00 0.75 0.47 0.06 -0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 0.01 -0.01 0.03 0.00 -0.00 0.00 17 1 0.00 -0.00 0.01 -0.12 0.12 -0.42 -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 -0.01 -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 -0.03 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 33 1 0.79 0.31 -0.19 0.03 0.01 -0.01 -0.00 -0.00 0.00 34 6 0.01 -0.02 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 35 1 -0.08 0.25 0.40 -0.00 0.01 0.01 -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 0.00 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 -0.01 -0.00 0.01 -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 -0.01 -0.00 0.01 -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 0.02 0.02 -0.08 50 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.24 -0.27 0.91 51 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 52 1 -0.06 0.04 0.08 0.00 -0.00 -0.00 -0.02 0.01 0.02 53 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 54 1 -0.01 0.03 -0.03 0.00 -0.00 0.00 0.03 -0.12 0.11 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 -0.01 0.00 59 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -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 0.00 226 227 228 A A A Frequencies -- 3291.9676 3295.3611 3295.5462 Red. masses -- 1.1077 1.1070 1.1076 Frc consts -- 7.0726 7.0825 7.0877 IR Inten -- 0.8186 1.6517 1.1020 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 -0.04 -0.03 0.00 15 1 0.00 0.00 0.00 -0.04 -0.03 -0.00 0.38 0.24 0.03 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.02 -0.08 17 1 0.00 -0.00 0.01 -0.02 0.03 -0.09 0.22 -0.24 0.82 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 0.02 0.02 0.03 31 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 32 6 0.04 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.43 -0.17 0.10 -0.02 -0.01 0.00 0.00 0.00 -0.00 34 6 0.01 -0.05 -0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 35 1 -0.15 0.47 0.72 -0.00 0.01 0.02 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 0.00 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 -0.01 -0.00 0.01 -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 -0.02 -0.00 0.02 -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 0.01 -0.01 0.00 0.00 -0.00 50 1 0.00 0.00 -0.01 -0.04 -0.04 0.15 -0.01 -0.01 0.02 51 6 0.00 -0.00 -0.00 -0.02 0.02 0.02 -0.00 0.00 0.00 52 1 -0.00 0.00 0.00 0.18 -0.11 -0.24 0.02 -0.01 -0.03 53 6 -0.00 0.00 -0.00 0.02 -0.06 0.05 0.00 -0.01 0.01 54 1 0.01 -0.02 0.02 -0.19 0.67 -0.60 -0.02 0.07 -0.06 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 0.01 0.00 -0.02 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 0.01 0.00 -0.01 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 ------------------- - 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 Molecular mass: 644.15656 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99993 0.01168 0.00254 Y -0.01169 0.99992 0.00404 Z -0.00250 -0.00407 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) 0.00415 0.00390 0.00321 Rotational constants (GHZ): 0.08642 0.08130 0.06699 Zero-point vibrational energy 1673145.6 (Joules/Mol) 399.89139 (Kcal/Mol) Warning -- explicit consideration of 72 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 37.24 45.23 53.29 60.88 70.60 (Kelvin) 77.50 82.23 99.15 108.93 117.51 123.33 131.68 137.00 145.98 147.41 159.91 183.66 200.24 216.27 226.41 252.96 270.90 279.45 294.73 299.49 321.47 327.62 338.07 341.42 346.15 354.87 367.33 379.18 388.61 400.64 402.98 410.39 413.91 416.32 422.45 440.71 443.02 468.29 485.75 490.19 499.31 505.47 510.92 521.02 529.01 533.60 545.84 563.15 568.68 584.10 590.74 598.14 612.62 638.69 655.23 667.38 684.67 695.82 701.42 712.87 730.01 741.96 754.31 844.83 851.70 867.89 892.57 918.29 930.95 939.86 947.99 966.09 977.65 1017.89 1042.30 1067.70 1073.56 1080.56 1085.86 1153.53 1190.22 1196.94 1199.98 1202.91 1207.61 1208.82 1212.31 1232.29 1264.47 1271.73 1334.49 1341.43 1342.52 1353.92 1357.07 1359.06 1359.93 1365.85 1378.59 1384.07 1428.84 1446.67 1449.67 1457.65 1458.42 1465.24 1486.91 1501.66 1507.90 1510.09 1512.23 1512.53 1515.91 1519.01 1522.58 1528.83 1594.22 1626.33 1633.92 1642.04 1652.03 1687.27 1688.19 1690.95 1733.75 1744.50 1747.62 1749.27 1761.20 1785.08 1789.71 1798.14 1801.99 1807.14 1811.07 1847.94 1871.00 1883.64 1886.97 1893.80 1908.08 1920.86 1964.38 1972.16 1988.02 1991.80 1994.10 1997.74 1999.55 2000.69 2014.50 2018.61 2031.76 2036.15 2039.91 2047.25 2057.40 2076.88 2095.91 2101.52 2106.20 2108.06 2110.61 2110.91 2113.70 2119.00 2121.23 2126.93 2135.37 2138.18 2148.93 2150.59 2150.80 2154.19 2166.41 2169.55 2174.69 2195.37 2278.45 2302.51 2312.96 2320.14 2327.70 2366.59 4327.25 4330.00 4332.37 4334.28 4338.77 4339.47 4340.35 4343.94 4356.87 4459.31 4460.34 4468.22 4469.29 4478.07 4479.16 4479.71 4479.92 4482.44 4482.86 4484.95 4486.26 4489.01 4491.25 4498.12 4504.00 4505.92 4512.87 4516.95 4531.35 4537.32 4553.19 4574.81 4688.88 4695.45 4698.76 4727.38 4736.41 4741.29 4741.56 Zero-point correction= 0.637267 (Hartree/Particle) Thermal correction to Energy= 0.678334 Thermal correction to Enthalpy= 0.679278 Thermal correction to Gibbs Free Energy= 0.566212 Sum of electronic and zero-point Energies= -4505.513834 Sum of electronic and thermal Energies= -4505.472767 Sum of electronic and thermal Enthalpies= -4505.471823 Sum of electronic and thermal Free Energies= -4505.584890 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 425.661 159.984 237.968 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.271 Rotational 0.889 2.981 37.766 Vibrational 423.883 154.023 154.932 Vibration 1 0.593 1.985 6.122 Vibration 2 0.594 1.983 5.737 Vibration 3 0.594 1.982 5.412 Vibration 4 0.595 1.980 5.148 Vibration 5 0.595 1.978 4.855 Vibration 6 0.596 1.976 4.670 Vibration 7 0.596 1.975 4.553 Vibration 8 0.598 1.969 4.184 Vibration 9 0.599 1.965 3.999 Vibration 10 0.600 1.962 3.850 Vibration 11 0.601 1.959 3.756 Vibration 12 0.602 1.955 3.627 Vibration 13 0.603 1.953 3.550 Vibration 14 0.604 1.948 3.426 Vibration 15 0.605 1.947 3.407 Vibration 16 0.607 1.940 3.249 Vibration 17 0.611 1.926 2.981 Vibration 18 0.615 1.914 2.815 Vibration 19 0.618 1.902 2.668 Vibration 20 0.621 1.894 2.581 Vibration 21 0.628 1.872 2.372 Vibration 22 0.633 1.856 2.245 Vibration 23 0.635 1.848 2.187 Vibration 24 0.640 1.833 2.089 Vibration 25 0.641 1.828 2.060 Vibration 26 0.649 1.805 1.931 Vibration 27 0.651 1.799 1.897 Vibration 28 0.655 1.787 1.841 Vibration 29 0.656 1.784 1.823 Vibration 30 0.658 1.778 1.799 Vibration 31 0.661 1.768 1.754 Vibration 32 0.666 1.754 1.694 Vibration 33 0.670 1.740 1.638 Vibration 34 0.674 1.728 1.596 Vibration 35 0.679 1.713 1.543 Vibration 36 0.680 1.710 1.533 Vibration 37 0.683 1.701 1.502 Vibration 38 0.685 1.697 1.488 Vibration 39 0.686 1.694 1.478 Vibration 40 0.688 1.686 1.453 Vibration 41 0.697 1.662 1.382 Vibration 42 0.698 1.659 1.374 Vibration 43 0.710 1.625 1.282 Vibration 44 0.718 1.600 1.223 Vibration 45 0.720 1.594 1.209 Vibration 46 0.725 1.581 1.180 Vibration 47 0.728 1.573 1.160 Vibration 48 0.731 1.565 1.143 Vibration 49 0.736 1.550 1.113 Vibration 50 0.740 1.539 1.089 Vibration 51 0.743 1.532 1.076 Vibration 52 0.749 1.514 1.042 Vibration 53 0.759 1.489 0.995 Vibration 54 0.762 1.480 0.980 Vibration 55 0.771 1.457 0.941 Vibration 56 0.775 1.447 0.925 Vibration 57 0.779 1.436 0.907 Vibration 58 0.788 1.414 0.873 Vibration 59 0.803 1.374 0.814 Vibration 60 0.814 1.349 0.780 Vibration 61 0.821 1.330 0.755 Vibration 62 0.833 1.304 0.721 Vibration 63 0.840 1.286 0.700 Vibration 64 0.843 1.278 0.690 Vibration 65 0.851 1.260 0.670 Vibration 66 0.863 1.234 0.640 Vibration 67 0.871 1.215 0.620 Vibration 68 0.879 1.196 0.600 Vibration 69 0.944 1.059 0.472 Vibration 70 0.949 1.049 0.464 Vibration 71 0.962 1.025 0.444 Vibration 72 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.363888-260 -260.439032 -599.683033 Total V=0 0.482399D+33 32.683407 75.256325 Vib (Bot) 0.141547-276 -276.849098 -637.468607 Vib (Bot) 1 0.800054D+01 0.903119 2.079509 Vib (Bot) 2 0.658612D+01 0.818629 1.884964 Vib (Bot) 3 0.558739D+01 0.747209 1.720513 Vib (Bot) 4 0.488856D+01 0.689181 1.586897 Vib (Bot) 5 0.421341D+01 0.624634 1.438273 Vib (Bot) 6 0.383623D+01 0.583905 1.344491 Vib (Bot) 7 0.361432D+01 0.558026 1.284902 Vib (Bot) 8 0.299317D+01 0.476131 1.096332 Vib (Bot) 9 0.272196D+01 0.434882 1.001353 Vib (Bot) 10 0.252078D+01 0.401535 0.924569 Vib (Bot) 11 0.240040D+01 0.380283 0.875633 Vib (Bot) 12 0.224598D+01 0.351405 0.809141 Vib (Bot) 13 0.215729D+01 0.333909 0.768855 Vib (Bot) 14 0.202211D+01 0.305806 0.704144 Vib (Bot) 15 0.200212D+01 0.301490 0.694207 Vib (Bot) 16 0.184238D+01 0.265380 0.611059 Vib (Bot) 17 0.159801D+01 0.203581 0.468762 Vib (Bot) 18 0.146135D+01 0.164755 0.379363 Vib (Bot) 19 0.134885D+01 0.129965 0.299255 Vib (Bot) 20 0.128575D+01 0.109156 0.251341 Vib (Bot) 21 0.114401D+01 0.058431 0.134541 Vib (Bot) 22 0.106363D+01 0.026790 0.061685 Vib (Bot) 23 0.102884D+01 0.012347 0.028430 Vib (Bot) 24 0.971572D+00 -0.012525 -0.028840 Vib (Bot) 25 0.954862D+00 -0.020059 -0.046188 Vib (Bot) 26 0.884024D+00 -0.053536 -0.123271 Vib (Bot) 27 0.865822D+00 -0.062572 -0.144076 Vib (Bot) 28 0.836399D+00 -0.077586 -0.178649 Vib (Bot) 29 0.827312D+00 -0.082331 -0.189573 Vib (Bot) 30 0.814795D+00 -0.088952 -0.204819 Vib (Bot) 31 0.792560D+00 -0.100968 -0.232487 Vib (Bot) 32 0.762518D+00 -0.117750 -0.271129 Vib (Bot) 33 0.735709D+00 -0.133294 -0.306921 Vib (Bot) 34 0.715480D+00 -0.145403 -0.334802 Vib (Bot) 35 0.691009D+00 -0.160516 -0.369602 Vib (Bot) 36 0.686408D+00 -0.163418 -0.376283 Vib (Bot) 37 0.672162D+00 -0.172526 -0.397256 Vib (Bot) 38 0.665570D+00 -0.176806 -0.407111 Vib (Bot) 39 0.661130D+00 -0.179713 -0.413805 Vib (Bot) 40 0.650000D+00 -0.187086 -0.430782 Vib (Bot) 41 0.618640D+00 -0.208562 -0.480232 Vib (Bot) 42 0.614846D+00 -0.211234 -0.486384 Vib (Bot) 43 0.575656D+00 -0.239837 -0.552244 Vib (Bot) 44 0.550823D+00 -0.258988 -0.596342 Vib (Bot) 45 0.544772D+00 -0.263785 -0.607388 Vib (Bot) 46 0.532663D+00 -0.273548 -0.629867 Vib (Bot) 47 0.524708D+00 -0.280082 -0.644914 Vib (Bot) 48 0.517829D+00 -0.285814 -0.658111 Vib (Bot) 49 0.505437D+00 -0.296333 -0.682332 Vib (Bot) 50 0.495933D+00 -0.304577 -0.701315 Vib (Bot) 51 0.490600D+00 -0.309272 -0.712125 Vib (Bot) 52 0.476790D+00 -0.321673 -0.740679 Vib (Bot) 53 0.458214D+00 -0.338931 -0.780418 Vib (Bot) 54 0.452499D+00 -0.344382 -0.792969 Vib (Bot) 55 0.437114D+00 -0.359405 -0.827562 Vib (Bot) 56 0.430711D+00 -0.365814 -0.842318 Vib (Bot) 57 0.423742D+00 -0.372899 -0.858631 Vib (Bot) 58 0.410550D+00 -0.386634 -0.890258 Vib (Bot) 59 0.388207D+00 -0.410936 -0.946216 Vib (Bot) 60 0.374899D+00 -0.426086 -0.981099 Vib (Bot) 61 0.365516D+00 -0.437094 -1.006446 Vib (Bot) 62 0.352696D+00 -0.452600 -1.042149 Vib (Bot) 63 0.344744D+00 -0.462503 -1.064953 Vib (Bot) 64 0.340846D+00 -0.467441 -1.076324 Vib (Bot) 65 0.333041D+00 -0.477502 -1.099489 Vib (Bot) 66 0.321798D+00 -0.492417 -1.133832 Vib (Bot) 67 0.314241D+00 -0.502737 -1.157594 Vib (Bot) 68 0.306675D+00 -0.513321 -1.181965 Vib (Bot) 69 0.257642D+00 -0.588983 -1.356184 Vib (Bot) 70 0.254331D+00 -0.594601 -1.369119 Vib (Bot) 71 0.246721D+00 -0.607794 -1.399497 Vib (Bot) 72 0.235640D+00 -0.627751 -1.445449 Vib (V=0) 0.187647D+17 16.273341 37.470751 Vib (V=0) 1 0.851615D+01 0.930243 2.141964 Vib (V=0) 2 0.710507D+01 0.851568 1.960809 Vib (V=0) 3 0.610972D+01 0.786021 1.809881 Vib (V=0) 4 0.541406D+01 0.733523 1.688999 Vib (V=0) 5 0.474298D+01 0.676051 1.556665 Vib (V=0) 6 0.436868D+01 0.640350 1.474461 Vib (V=0) 7 0.414874D+01 0.617916 1.422804 Vib (V=0) 8 0.353464D+01 0.548345 1.262612 Vib (V=0) 9 0.326750D+01 0.514216 1.184027 Vib (V=0) 10 0.306989D+01 0.487123 1.121642 Vib (V=0) 11 0.295192D+01 0.470104 1.082455 Vib (V=0) 12 0.280096D+01 0.447307 1.029962 Vib (V=0) 13 0.271448D+01 0.433686 0.998600 Vib (V=0) 14 0.258301D+01 0.412127 0.948957 Vib (V=0) 15 0.256361D+01 0.408852 0.941417 Vib (V=0) 16 0.240902D+01 0.381841 0.879222 Vib (V=0) 17 0.217441D+01 0.337342 0.776758 Vib (V=0) 18 0.204452D+01 0.310592 0.715165 Vib (V=0) 19 0.193854D+01 0.287476 0.661937 Vib (V=0) 20 0.187955D+01 0.274053 0.631030 Vib (V=0) 21 0.174850D+01 0.242667 0.558761 Vib (V=0) 22 0.167529D+01 0.224090 0.515986 Vib (V=0) 23 0.164390D+01 0.215876 0.497072 Vib (V=0) 24 0.159268D+01 0.202129 0.465419 Vib (V=0) 25 0.157785D+01 0.198066 0.456064 Vib (V=0) 26 0.151563D+01 0.180592 0.415829 Vib (V=0) 27 0.149982D+01 0.176040 0.405347 Vib (V=0) 28 0.147446D+01 0.168632 0.388289 Vib (V=0) 29 0.146667D+01 0.166332 0.382992 Vib (V=0) 30 0.145598D+01 0.163154 0.375677 Vib (V=0) 31 0.143710D+01 0.157486 0.362626 Vib (V=0) 32 0.141183D+01 0.149782 0.344887 Vib (V=0) 33 0.138953D+01 0.142869 0.328967 Vib (V=0) 34 0.137288D+01 0.137631 0.316907 Vib (V=0) 35 0.135293D+01 0.131276 0.302274 Vib (V=0) 36 0.134921D+01 0.130079 0.299519 Vib (V=0) 37 0.133774D+01 0.126370 0.290979 Vib (V=0) 38 0.133246D+01 0.124653 0.287024 Vib (V=0) 39 0.132891D+01 0.123496 0.284359 Vib (V=0) 40 0.132006D+01 0.120594 0.277678 Vib (V=0) 41 0.129543D+01 0.112415 0.258846 Vib (V=0) 42 0.129249D+01 0.111426 0.256568 Vib (V=0) 43 0.126248D+01 0.101226 0.233080 Vib (V=0) 44 0.124391D+01 0.094790 0.218262 Vib (V=0) 45 0.123944D+01 0.093227 0.214662 Vib (V=0) 46 0.123057D+01 0.090106 0.207476 Vib (V=0) 47 0.122479D+01 0.088061 0.202768 Vib (V=0) 48 0.121982D+01 0.086297 0.198706 Vib (V=0) 49 0.121096D+01 0.083130 0.191415 Vib (V=0) 50 0.120424D+01 0.080712 0.185846 Vib (V=0) 51 0.120049D+01 0.079359 0.182731 Vib (V=0) 52 0.119089D+01 0.075872 0.174701 Vib (V=0) 53 0.117820D+01 0.071220 0.163991 Vib (V=0) 54 0.117436D+01 0.069800 0.160720 Vib (V=0) 55 0.116413D+01 0.066001 0.151974 Vib (V=0) 56 0.115993D+01 0.064433 0.148363 Vib (V=0) 57 0.115541D+01 0.062735 0.144452 Vib (V=0) 58 0.114696D+01 0.059546 0.137111 Vib (V=0) 59 0.113301D+01 0.054235 0.124880 Vib (V=0) 60 0.112494D+01 0.051129 0.117729 Vib (V=0) 61 0.111936D+01 0.048968 0.112753 Vib (V=0) 62 0.111188D+01 0.046057 0.106050 Vib (V=0) 63 0.110733D+01 0.044277 0.101951 Vib (V=0) 64 0.110512D+01 0.043411 0.099958 Vib (V=0) 65 0.110076D+01 0.041694 0.096004 Vib (V=0) 66 0.109460D+01 0.039257 0.090393 Vib (V=0) 67 0.109055D+01 0.037645 0.086681 Vib (V=0) 68 0.108656D+01 0.036053 0.083015 Vib (V=0) 69 0.106248D+01 0.026319 0.060602 Vib (V=0) 70 0.106097D+01 0.025702 0.059181 Vib (V=0) 71 0.105756D+01 0.024304 0.055963 Vib (V=0) 72 0.105274D+01 0.022323 0.051400 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.642600D+09 8.807941 20.281034 Rotational 0.400060D+08 7.602125 17.504540 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000036175 0.000021963 0.000006245 2 16 0.000035278 0.000009570 -0.000009215 3 16 -0.000021382 -0.000007420 -0.000001134 4 16 0.000021637 0.000006709 0.000019593 5 16 -0.000013982 -0.000025332 -0.000006386 6 7 -0.000003571 -0.000002842 -0.000005179 7 7 0.000015613 -0.000000610 -0.000000720 8 7 0.000012005 -0.000005679 -0.000021695 9 7 -0.000013737 0.000021234 0.000012447 10 7 0.000006530 0.000004507 -0.000019077 11 7 -0.000008060 -0.000027509 0.000000187 12 5 -0.000005874 0.000008195 0.000009680 13 6 0.000018910 -0.000001144 -0.000002850 14 6 0.000002573 0.000000044 -0.000009472 15 1 0.000001157 -0.000001750 0.000003444 16 6 -0.000008223 0.000002149 0.000003365 17 1 0.000000169 -0.000004434 -0.000000353 18 6 -0.000001778 0.000001991 0.000004962 19 6 -0.000004252 0.000009929 0.000010254 20 1 0.000001145 -0.000002116 -0.000005923 21 1 -0.000000617 -0.000003776 -0.000002959 22 1 0.000004019 -0.000002281 0.000000049 23 6 0.000003631 -0.000002223 -0.000000091 24 1 0.000000673 -0.000000559 0.000001913 25 1 0.000000365 -0.000004953 -0.000001086 26 1 -0.000003274 -0.000004984 0.000001935 27 6 -0.000004464 -0.000012255 -0.000002796 28 1 -0.000000318 -0.000000772 -0.000004927 29 1 0.000001310 0.000001312 0.000001164 30 1 -0.000001559 0.000000858 0.000002712 31 6 0.000004800 -0.000015653 -0.000011578 32 6 -0.000010021 0.000009241 0.000016645 33 1 -0.000002753 0.000001019 -0.000004236 34 6 0.000019003 -0.000001438 -0.000005587 35 1 -0.000006247 0.000004001 -0.000002143 36 6 0.000011415 -0.000007169 0.000001407 37 6 0.000008308 -0.000008955 0.000005223 38 1 0.000002792 0.000003880 -0.000002441 39 1 0.000001289 0.000001356 0.000000574 40 1 -0.000000212 0.000001716 -0.000004144 41 6 0.000009029 0.000006397 0.000008491 42 1 0.000001020 0.000000156 0.000000096 43 1 -0.000005341 -0.000000558 -0.000006373 44 1 0.000000051 0.000003164 0.000002524 45 6 -0.000008756 -0.000007035 -0.000012850 46 1 0.000003915 0.000005166 -0.000007143 47 1 0.000001043 0.000003183 0.000004317 48 1 -0.000000041 0.000003613 0.000003249 49 6 0.000000380 0.000016222 0.000004753 50 1 -0.000000543 -0.000012099 0.000003771 51 6 0.000003102 -0.000004863 0.000020886 52 1 -0.000003309 0.000001854 0.000000815 53 6 -0.000005778 0.000007473 -0.000010785 54 1 -0.000000061 0.000004783 0.000002637 55 6 0.000006551 0.000006616 -0.000002683 56 6 -0.000000123 -0.000008515 -0.000005696 57 1 0.000001025 -0.000004674 0.000003763 58 1 -0.000004249 0.000001235 -0.000003767 59 1 0.000002374 0.000002796 0.000001176 60 6 -0.000008395 -0.000003804 0.000008436 61 1 0.000000495 -0.000000158 0.000001144 62 1 -0.000001201 0.000000272 0.000001208 63 1 -0.000000625 -0.000000422 -0.000001203 64 6 -0.000001038 0.000002663 -0.000010300 65 1 -0.000000830 -0.000003536 0.000000311 66 1 -0.000002752 0.000003727 0.000004558 67 1 0.000007893 -0.000004206 0.000008469 68 6 0.000002983 -0.000003357 0.000007128 69 6 0.000000687 0.000002031 0.000003521 70 1 -0.000000298 0.000003310 -0.000003020 71 6 -0.000000928 0.000003471 0.000003216 72 1 -0.000002708 0.000002152 -0.000001081 73 6 -0.000000555 0.000004789 0.000001137 74 1 -0.000003343 0.000000372 0.000000833 75 6 -0.000004931 0.000004377 -0.000005563 76 1 -0.000003726 0.000000405 0.000001412 77 6 -0.000006095 -0.000002254 -0.000000838 78 1 -0.000001040 -0.000000562 -0.000004355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036175 RMS 0.000007924 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022958 RMS 0.000004195 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 --- 0.00153 0.00239 0.00242 0.00269 0.00342 Eigenvalues --- 0.00366 0.00378 0.00383 0.00387 0.00432 Eigenvalues --- 0.00457 0.00522 0.00588 0.00630 0.00763 Eigenvalues --- 0.00890 0.00954 0.01005 0.01042 0.01126 Eigenvalues --- 0.01170 0.01227 0.01254 0.01393 0.01426 Eigenvalues --- 0.01505 0.01581 0.01729 0.01783 0.01932 Eigenvalues --- 0.02064 0.02153 0.02273 0.02411 0.02505 Eigenvalues --- 0.02535 0.02642 0.02750 0.02775 0.02890 Eigenvalues --- 0.03464 0.03769 0.03986 0.04209 0.04241 Eigenvalues --- 0.04243 0.04277 0.04330 0.04352 0.04381 Eigenvalues --- 0.04393 0.04407 0.04441 0.04452 0.04469 Eigenvalues --- 0.04480 0.04499 0.04514 0.04540 0.04570 Eigenvalues --- 0.04594 0.04599 0.04624 0.04661 0.04688 Eigenvalues --- 0.04845 0.05031 0.05070 0.05123 0.05273 Eigenvalues --- 0.05385 0.05688 0.05909 0.05973 0.06030 Eigenvalues --- 0.06104 0.06131 0.06723 0.07078 0.07325 Eigenvalues --- 0.08984 0.09259 0.10309 0.10370 0.10515 Eigenvalues --- 0.10529 0.10543 0.10647 0.10651 0.11322 Eigenvalues --- 0.11478 0.11772 0.11853 0.11936 0.12028 Eigenvalues --- 0.12074 0.12129 0.12182 0.12202 0.12206 Eigenvalues --- 0.12239 0.12253 0.12399 0.12521 0.12616 Eigenvalues --- 0.12728 0.12743 0.12850 0.12986 0.13134 Eigenvalues --- 0.13232 0.13366 0.13731 0.13954 0.14158 Eigenvalues --- 0.14251 0.14346 0.14441 0.14552 0.14752 Eigenvalues --- 0.14817 0.14927 0.14963 0.14977 0.15313 Eigenvalues --- 0.15364 0.15674 0.15844 0.17139 0.17516 Eigenvalues --- 0.18331 0.18371 0.18473 0.18572 0.18613 Eigenvalues --- 0.18828 0.18974 0.19019 0.19180 0.19462 Eigenvalues --- 0.19759 0.19977 0.20943 0.21251 0.22580 Eigenvalues --- 0.22694 0.23161 0.23368 0.23655 0.24138 Eigenvalues --- 0.25607 0.27026 0.27275 0.27606 0.27993 Eigenvalues --- 0.28200 0.28259 0.28480 0.28872 0.29215 Eigenvalues --- 0.29416 0.29592 0.29633 0.31758 0.32415 Eigenvalues --- 0.32699 0.33116 0.33239 0.33367 0.33377 Eigenvalues --- 0.33461 0.33503 0.33554 0.33583 0.33601 Eigenvalues --- 0.33636 0.33684 0.33729 0.33761 0.33793 Eigenvalues --- 0.33804 0.33827 0.33871 0.33914 0.33921 Eigenvalues --- 0.33929 0.33963 0.34050 0.34132 0.34190 Eigenvalues --- 0.34289 0.34408 0.34460 0.34607 0.34791 Eigenvalues --- 0.35010 0.35235 0.35325 0.35360 0.35637 Eigenvalues --- 0.36214 0.36897 0.37376 0.37578 0.37617 Eigenvalues --- 0.37836 0.38139 0.38296 0.38616 0.39201 Eigenvalues --- 0.40943 0.41427 0.41760 0.41939 0.42431 Eigenvalues --- 0.42922 0.43728 0.45692 0.46944 0.47177 Eigenvalues --- 0.48092 0.48645 0.50491 0.55640 0.55842 Eigenvalues --- 0.57891 0.59504 0.69500 Angle between quadratic step and forces= 64.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00104991 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22903 0.00001 0.00000 0.00018 0.00018 4.22920 R2 4.24744 0.00000 0.00000 -0.00006 -0.00006 4.24738 R3 3.61026 -0.00001 0.00000 0.00004 0.00004 3.61029 R4 3.56433 -0.00000 0.00000 -0.00007 -0.00007 3.56427 R5 3.88149 0.00002 0.00000 0.00023 0.00023 3.88172 R6 3.85608 -0.00001 0.00000 -0.00007 -0.00007 3.85601 R7 3.92343 -0.00002 0.00000 -0.00027 -0.00027 3.92317 R8 2.95051 -0.00001 0.00000 -0.00001 -0.00001 2.95051 R9 2.59116 -0.00000 0.00000 0.00004 0.00004 2.59119 R10 2.62810 -0.00000 0.00000 -0.00002 -0.00002 2.62808 R11 2.58354 -0.00001 0.00000 0.00000 0.00000 2.58354 R12 2.63997 0.00000 0.00000 -0.00001 -0.00001 2.63996 R13 2.83359 0.00000 0.00000 -0.00000 -0.00000 2.83359 R14 2.95135 -0.00000 0.00000 -0.00000 -0.00000 2.95135 R15 2.57639 0.00000 0.00000 -0.00001 -0.00001 2.57638 R16 2.62489 -0.00001 0.00000 -0.00003 -0.00003 2.62486 R17 2.57578 -0.00002 0.00000 -0.00007 -0.00007 2.57571 R18 2.63930 0.00001 0.00000 0.00005 0.00005 2.63935 R19 2.82914 0.00001 0.00000 0.00001 0.00001 2.82915 R20 2.99015 -0.00000 0.00000 -0.00002 -0.00002 2.99013 R21 2.52284 -0.00000 0.00000 0.00001 0.00001 2.52284 R22 2.61116 -0.00001 0.00000 -0.00005 -0.00005 2.61111 R23 2.53948 0.00000 0.00000 0.00000 0.00000 2.53949 R24 2.62011 -0.00000 0.00000 -0.00001 -0.00001 2.62009 R25 2.83127 -0.00001 0.00000 -0.00003 -0.00003 2.83124 R26 3.06716 -0.00000 0.00000 0.00001 0.00001 3.06718 R27 2.05116 -0.00000 0.00000 -0.00001 -0.00001 2.05115 R28 2.56434 0.00000 0.00000 -0.00000 -0.00000 2.56434 R29 2.04844 -0.00000 0.00000 -0.00001 -0.00001 2.04842 R30 2.89483 -0.00001 0.00000 -0.00003 -0.00003 2.89480 R31 2.90318 -0.00000 0.00000 -0.00001 -0.00001 2.90318 R32 2.91855 -0.00001 0.00000 -0.00003 -0.00003 2.91852 R33 2.08133 -0.00001 0.00000 -0.00002 -0.00002 2.08131 R34 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 R35 2.08459 0.00000 0.00000 0.00003 0.00003 2.08463 R36 2.08214 0.00000 0.00000 0.00000 0.00000 2.08214 R37 2.08436 -0.00000 0.00000 -0.00001 -0.00001 2.08435 R38 2.07741 0.00000 0.00000 0.00001 0.00001 2.07742 R39 2.08014 -0.00000 0.00000 -0.00002 -0.00002 2.08012 R40 2.08236 0.00000 0.00000 0.00000 0.00000 2.08237 R41 2.07893 0.00000 0.00000 0.00001 0.00001 2.07893 R42 2.05168 -0.00000 0.00000 -0.00000 -0.00000 2.05168 R43 2.56874 0.00000 0.00000 -0.00000 -0.00000 2.56874 R44 2.04925 -0.00001 0.00000 -0.00002 -0.00002 2.04923 R45 2.89756 -0.00000 0.00000 -0.00001 -0.00001 2.89756 R46 2.90580 -0.00001 0.00000 -0.00002 -0.00002 2.90578 R47 2.91305 -0.00002 0.00000 -0.00008 -0.00008 2.91297 R48 2.08225 -0.00000 0.00000 -0.00001 -0.00001 2.08224 R49 2.07927 0.00000 0.00000 -0.00000 -0.00000 2.07927 R50 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 R51 2.08168 0.00000 0.00000 -0.00000 -0.00000 2.08168 R52 2.08081 0.00001 0.00000 0.00004 0.00004 2.08085 R53 2.08276 -0.00000 0.00000 -0.00002 -0.00002 2.08274 R54 2.08044 -0.00001 0.00000 -0.00002 -0.00002 2.08042 R55 2.07975 -0.00000 0.00000 -0.00000 -0.00000 2.07974 R56 2.08357 0.00000 0.00000 0.00003 0.00003 2.08360 R57 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05239 R58 2.05444 -0.00000 0.00000 -0.00001 -0.00001 2.05444 R59 2.58038 0.00001 0.00000 0.00002 0.00002 2.58040 R60 2.04938 -0.00000 0.00000 -0.00001 -0.00001 2.04937 R61 2.89430 -0.00001 0.00000 -0.00001 -0.00001 2.89428 R62 2.90478 -0.00001 0.00000 -0.00003 -0.00003 2.90475 R63 2.90562 -0.00000 0.00000 -0.00000 -0.00000 2.90562 R64 2.07821 -0.00000 0.00000 -0.00001 -0.00001 2.07820 R65 2.08132 -0.00000 0.00000 -0.00002 -0.00002 2.08130 R66 2.08294 0.00001 0.00000 0.00002 0.00002 2.08295 R67 2.07995 -0.00000 0.00000 -0.00000 -0.00000 2.07994 R68 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 R69 2.08117 0.00000 0.00000 0.00000 0.00000 2.08117 R70 2.08041 0.00000 0.00000 -0.00000 -0.00000 2.08041 R71 2.08186 -0.00001 0.00000 -0.00002 -0.00002 2.08184 R72 2.08146 0.00001 0.00000 0.00003 0.00003 2.08148 R73 2.67103 0.00000 0.00000 0.00001 0.00001 2.67104 R74 2.65923 0.00000 0.00000 0.00002 0.00002 2.65925 R75 2.07514 -0.00000 0.00000 -0.00001 -0.00001 2.07513 R76 2.64174 0.00000 0.00000 0.00000 0.00000 2.64174 R77 2.06698 -0.00000 0.00000 -0.00000 -0.00000 2.06697 R78 2.65202 0.00000 0.00000 0.00000 0.00000 2.65202 R79 2.06639 -0.00000 0.00000 -0.00001 -0.00001 2.06639 R80 2.64297 0.00000 0.00000 0.00001 0.00001 2.64298 R81 2.06700 -0.00000 0.00000 -0.00001 -0.00001 2.06699 R82 2.65352 0.00000 0.00000 0.00000 0.00000 2.65352 R83 2.07065 0.00000 0.00000 -0.00000 -0.00000 2.07065 A1 1.66938 -0.00000 0.00000 0.00013 0.00013 1.66951 A2 2.73380 -0.00001 0.00000 -0.00039 -0.00039 2.73341 A3 1.52246 -0.00000 0.00000 -0.00040 -0.00040 1.52206 A4 1.56571 0.00001 0.00000 0.00079 0.00079 1.56650 A5 1.53189 -0.00000 0.00000 -0.00018 -0.00018 1.53171 A6 1.80518 -0.00000 0.00000 0.00015 0.00015 1.80533 A7 1.73609 -0.00000 0.00000 -0.00004 -0.00004 1.73605 A8 1.75125 0.00001 0.00000 0.00013 0.00013 1.75138 A9 1.88699 0.00000 0.00000 -0.00013 -0.00013 1.88686 A10 2.15938 0.00000 0.00000 0.00006 0.00006 2.15945 A11 2.19051 -0.00001 0.00000 -0.00010 -0.00010 2.19040 A12 1.91710 0.00000 0.00000 0.00002 0.00002 1.91711 A13 1.91585 -0.00000 0.00000 0.00003 0.00003 1.91588 A14 2.24883 -0.00000 0.00000 0.00006 0.00006 2.24889 A15 2.10918 0.00000 0.00000 -0.00003 -0.00003 2.10915 A16 2.12554 -0.00001 0.00000 -0.00012 -0.00012 2.12542 A17 2.24034 0.00001 0.00000 0.00014 0.00014 2.24049 A18 1.91729 -0.00000 0.00000 -0.00001 -0.00001 1.91727 A19 1.91199 0.00000 0.00000 -0.00001 -0.00001 1.91198 A20 2.25208 -0.00001 0.00000 0.00004 0.00004 2.25212 A21 2.11831 0.00001 0.00000 -0.00002 -0.00002 2.11829 A22 2.24604 -0.00001 0.00000 -0.00005 -0.00005 2.24598 A23 2.15723 0.00000 0.00000 0.00004 0.00004 2.15727 A24 1.87973 0.00000 0.00000 0.00002 0.00002 1.87975 A25 1.88361 -0.00000 0.00000 0.00000 0.00000 1.88361 A26 2.23079 -0.00000 0.00000 -0.00001 -0.00001 2.23077 A27 2.16872 0.00000 0.00000 0.00001 0.00001 2.16874 A28 1.87494 0.00000 0.00000 -0.00004 -0.00004 1.87491 A29 1.91125 -0.00000 0.00000 -0.00006 -0.00006 1.91119 A30 1.93011 -0.00000 0.00000 0.00001 0.00001 1.93012 A31 1.86519 -0.00001 0.00000 0.00006 0.00006 1.86525 A32 1.94715 0.00000 0.00000 0.00004 0.00004 1.94719 A33 1.93310 0.00000 0.00000 -0.00001 -0.00001 1.93308 A34 1.96003 -0.00000 0.00000 0.00002 0.00002 1.96005 A35 2.44645 0.00000 0.00000 0.00009 0.00009 2.44654 A36 1.84586 0.00000 0.00000 -0.00004 -0.00004 1.84581 A37 2.13118 0.00000 0.00000 0.00001 0.00001 2.13119 A38 1.87354 -0.00000 0.00000 -0.00000 -0.00000 1.87354 A39 2.27828 0.00000 0.00000 -0.00001 -0.00001 2.27827 A40 1.87002 -0.00000 0.00000 -0.00001 -0.00001 1.87002 A41 2.13314 -0.00000 0.00000 -0.00000 -0.00000 2.13314 A42 2.27991 0.00000 0.00000 0.00001 0.00001 2.27992 A43 1.92967 0.00000 0.00000 0.00001 0.00001 1.92968 A44 1.91148 0.00000 0.00000 0.00000 0.00000 1.91148 A45 1.88573 0.00000 0.00000 0.00004 0.00004 1.88577 A46 1.95072 -0.00000 0.00000 -0.00004 -0.00004 1.95069 A47 1.87538 -0.00000 0.00000 -0.00001 -0.00001 1.87537 A48 1.90936 0.00000 0.00000 -0.00001 -0.00001 1.90935 A49 1.88117 0.00000 0.00000 0.00002 0.00002 1.88120 A50 1.96837 -0.00000 0.00000 -0.00002 -0.00002 1.96835 A51 1.91807 0.00000 0.00000 0.00006 0.00006 1.91813 A52 1.89755 -0.00000 0.00000 -0.00007 -0.00007 1.89749 A53 1.89430 -0.00000 0.00000 0.00001 0.00001 1.89431 A54 1.90289 -0.00000 0.00000 -0.00001 -0.00001 1.90288 A55 1.90432 -0.00000 0.00000 -0.00000 -0.00000 1.90432 A56 1.92567 -0.00000 0.00000 -0.00003 -0.00003 1.92565 A57 1.93881 0.00000 0.00000 0.00004 0.00004 1.93886 A58 1.88765 0.00000 0.00000 0.00001 0.00001 1.88766 A59 1.90220 -0.00000 0.00000 -0.00002 -0.00002 1.90218 A60 1.90432 -0.00000 0.00000 -0.00001 -0.00001 1.90432 A61 1.89002 -0.00000 0.00000 -0.00005 -0.00005 1.88997 A62 1.93135 0.00000 0.00000 0.00005 0.00005 1.93139 A63 1.96308 0.00000 0.00000 0.00003 0.00003 1.96312 A64 1.89656 0.00000 0.00000 0.00000 0.00000 1.89656 A65 1.87793 -0.00000 0.00000 -0.00003 -0.00003 1.87789 A66 1.90307 -0.00000 0.00000 -0.00000 -0.00000 1.90306 A67 2.04502 0.00001 0.00000 0.00018 0.00019 2.04521 A68 2.37456 -0.00001 0.00000 -0.00014 -0.00014 2.37442 A69 1.85432 0.00000 0.00000 0.00003 0.00003 1.85436 A70 2.13285 -0.00000 0.00000 -0.00002 -0.00002 2.13283 A71 1.87108 0.00000 0.00000 0.00002 0.00002 1.87110 A72 2.27917 0.00000 0.00000 0.00001 0.00001 2.27917 A73 1.86926 -0.00001 0.00000 -0.00002 -0.00002 1.86924 A74 2.13317 0.00000 0.00000 -0.00002 -0.00002 2.13315 A75 2.28071 0.00000 0.00000 0.00004 0.00004 2.28075 A76 1.95005 0.00000 0.00000 0.00008 0.00008 1.95013 A77 1.89394 0.00000 0.00000 -0.00002 -0.00002 1.89391 A78 1.88175 0.00000 0.00000 -0.00001 -0.00001 1.88173 A79 1.91950 -0.00000 0.00000 -0.00011 -0.00011 1.91939 A80 1.89025 -0.00000 0.00000 -0.00003 -0.00003 1.89022 A81 1.92826 0.00000 0.00000 0.00010 0.00010 1.92835 A82 1.87188 0.00000 0.00000 -0.00002 -0.00002 1.87186 A83 1.93913 -0.00000 0.00000 0.00003 0.00003 1.93916 A84 1.96077 -0.00000 0.00000 -0.00000 -0.00000 1.96077 A85 1.89178 -0.00000 0.00000 -0.00001 -0.00001 1.89177 A86 1.89626 0.00000 0.00000 0.00003 0.00003 1.89629 A87 1.90220 -0.00000 0.00000 -0.00002 -0.00002 1.90218 A88 1.90481 -0.00000 0.00000 -0.00001 -0.00001 1.90479 A89 1.92023 -0.00000 0.00000 -0.00005 -0.00005 1.92018 A90 1.94198 -0.00000 0.00000 0.00007 0.00007 1.94205 A91 1.90275 -0.00000 0.00000 -0.00003 -0.00003 1.90272 A92 1.88808 0.00000 0.00000 0.00001 0.00001 1.88809 A93 1.90534 0.00000 0.00000 0.00001 0.00001 1.90536 A94 1.89925 -0.00000 0.00000 0.00001 0.00001 1.89925 A95 1.95882 0.00001 0.00000 0.00006 0.00006 1.95888 A96 1.92498 -0.00000 0.00000 -0.00004 -0.00004 1.92494 A97 1.88328 -0.00000 0.00000 0.00001 0.00001 1.88329 A98 1.89612 0.00000 0.00000 -0.00001 -0.00001 1.89610 A99 1.90001 -0.00000 0.00000 -0.00003 -0.00003 1.89998 A100 1.91458 -0.00000 0.00000 -0.00001 -0.00001 1.91456 A101 2.17355 -0.00000 0.00000 0.00001 0.00001 2.17356 A102 2.19455 0.00000 0.00000 -0.00000 -0.00000 2.19455 A103 2.11387 -0.00000 0.00000 -0.00001 -0.00001 2.11386 A104 1.88350 -0.00000 0.00000 -0.00000 -0.00000 1.88350 A105 2.28575 0.00000 0.00000 0.00001 0.00001 2.28576 A106 1.86326 -0.00000 0.00000 -0.00001 -0.00001 1.86325 A107 2.12779 0.00000 0.00000 -0.00000 -0.00000 2.12779 A108 2.29213 0.00000 0.00000 0.00001 0.00001 2.29214 A109 1.90705 0.00000 0.00000 0.00002 0.00002 1.90707 A110 1.88274 0.00000 0.00000 0.00003 0.00003 1.88277 A111 1.88225 -0.00001 0.00000 -0.00006 -0.00006 1.88219 A112 1.92102 -0.00001 0.00000 -0.00007 -0.00007 1.92094 A113 1.93597 0.00000 0.00000 0.00005 0.00005 1.93602 A114 1.93345 0.00000 0.00000 0.00004 0.00004 1.93349 A115 1.88391 0.00000 0.00000 0.00000 0.00000 1.88391 A116 1.94582 0.00001 0.00000 0.00006 0.00006 1.94588 A117 1.94068 -0.00000 0.00000 -0.00004 -0.00004 1.94065 A118 1.89225 -0.00000 0.00000 -0.00004 -0.00004 1.89221 A119 1.88693 0.00000 0.00000 0.00002 0.00002 1.88695 A120 1.91245 -0.00000 0.00000 -0.00000 -0.00000 1.91245 A121 1.89800 0.00000 0.00000 0.00001 0.00001 1.89801 A122 1.93220 -0.00000 0.00000 -0.00001 -0.00001 1.93218 A123 1.94458 0.00000 0.00000 0.00002 0.00002 1.94460 A124 1.89821 -0.00000 0.00000 -0.00001 -0.00001 1.89820 A125 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A126 1.90274 -0.00000 0.00000 -0.00001 -0.00001 1.90273 A127 1.89934 0.00001 0.00000 0.00007 0.00007 1.89942 A128 1.93771 -0.00000 0.00000 -0.00004 -0.00004 1.93766 A129 1.92846 -0.00001 0.00000 -0.00005 -0.00005 1.92841 A130 1.88599 0.00000 0.00000 0.00002 0.00002 1.88601 A131 1.90510 0.00000 0.00000 0.00004 0.00004 1.90514 A132 1.90648 0.00000 0.00000 -0.00003 -0.00003 1.90645 A133 2.06874 0.00001 0.00000 0.00006 0.00006 2.06881 A134 2.16881 -0.00001 0.00000 -0.00006 -0.00006 2.16875 A135 2.04366 0.00000 0.00000 -0.00001 -0.00001 2.04364 A136 2.07294 0.00000 0.00000 0.00001 0.00001 2.07294 A137 2.12799 -0.00000 0.00000 0.00001 0.00001 2.12799 A138 2.08224 -0.00000 0.00000 -0.00001 -0.00001 2.08223 A139 2.09710 0.00000 0.00000 -0.00000 -0.00000 2.09710 A140 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A141 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A142 2.09785 -0.00000 0.00000 -0.00001 -0.00001 2.09785 A143 2.08624 0.00000 0.00000 -0.00000 -0.00000 2.08624 A144 2.09908 0.00000 0.00000 0.00001 0.00001 2.09909 A145 2.09497 0.00000 0.00000 0.00001 0.00001 2.09498 A146 2.09600 -0.00000 0.00000 -0.00000 -0.00000 2.09600 A147 2.09221 -0.00000 0.00000 -0.00001 -0.00001 2.09220 A148 2.12194 -0.00000 0.00000 0.00001 0.00001 2.12195 A149 2.09161 0.00000 0.00000 0.00003 0.00003 2.09163 A150 2.06962 -0.00000 0.00000 -0.00003 -0.00003 2.06959 A151 3.19184 -0.00000 0.00000 -0.00027 -0.00027 3.19157 A152 3.14760 0.00001 0.00000 0.00092 0.00092 3.14852 D1 -0.54978 0.00001 0.00000 0.00083 0.00083 -0.54895 D2 -2.33833 -0.00001 0.00000 -0.00130 -0.00130 -2.33963 D3 2.58580 -0.00001 0.00000 -0.00009 -0.00009 2.58571 D4 -0.02895 -0.00000 0.00000 -0.00090 -0.00090 -0.02985 D5 2.71502 -0.00001 0.00000 -0.00107 -0.00107 2.71395 D6 -0.26039 0.00001 0.00000 0.00121 0.00121 -0.25917 D7 2.56402 0.00001 0.00000 0.00155 0.00155 2.56557 D8 -2.06983 -0.00001 0.00000 -0.00079 -0.00079 -2.07063 D9 0.75457 -0.00001 0.00000 -0.00045 -0.00045 0.75412 D10 1.09676 -0.00000 0.00000 -0.00004 -0.00004 1.09672 D11 -2.36202 -0.00000 0.00000 0.00030 0.00030 -2.36172 D12 1.77591 -0.00001 0.00000 -0.00055 -0.00055 1.77536 D13 -1.19576 -0.00001 0.00000 -0.00127 -0.00127 -1.19702 D14 -0.96720 -0.00000 0.00000 -0.00027 -0.00027 -0.96747 D15 2.34432 -0.00000 0.00000 -0.00099 -0.00099 2.34333 D16 0.96496 -0.00001 0.00000 -0.00060 -0.00060 0.96436 D17 -0.95285 0.00000 0.00000 -0.00014 -0.00014 -0.95299 D18 0.59579 0.00000 0.00000 0.00074 0.00074 0.59653 D19 -0.55223 -0.00000 0.00000 -0.00005 -0.00005 -0.55228 D20 1.46730 -0.00001 0.00000 -0.00003 -0.00003 1.46728 D21 -2.68091 -0.00000 0.00000 -0.00007 -0.00007 -2.68099 D22 2.37715 -0.00000 0.00000 -0.00020 -0.00020 2.37695 D23 -1.88650 -0.00001 0.00000 -0.00018 -0.00018 -1.88668 D24 0.24847 -0.00001 0.00000 -0.00023 -0.00023 0.24824 D25 -0.45358 -0.00000 0.00000 0.00006 0.00006 -0.45352 D26 2.89711 -0.00000 0.00000 -0.00019 -0.00019 2.89692 D27 2.87132 -0.00000 0.00000 0.00021 0.00021 2.87152 D28 -0.06118 -0.00000 0.00000 -0.00004 -0.00004 -0.06122 D29 0.20327 -0.00000 0.00000 0.00003 0.00003 0.20330 D30 -2.92001 0.00000 0.00000 0.00014 0.00014 -2.91988 D31 -3.12566 -0.00000 0.00000 -0.00010 -0.00010 -3.12575 D32 0.03425 0.00000 0.00000 0.00001 0.00001 0.03426 D33 -2.77172 0.00000 0.00000 -0.00028 -0.00028 -2.77200 D34 0.06535 0.00000 0.00000 0.00006 0.00006 0.06541 D35 0.51756 -0.00000 0.00000 -0.00073 -0.00073 0.51683 D36 -2.92856 -0.00000 0.00000 -0.00040 -0.00040 -2.92896 D37 -0.04566 -0.00000 0.00000 -0.00005 -0.00005 -0.04571 D38 3.11068 0.00000 0.00000 -0.00001 -0.00001 3.11068 D39 2.96205 0.00000 0.00000 0.00037 0.00037 2.96242 D40 -0.16479 0.00000 0.00000 0.00041 0.00041 -0.16438 D41 0.18270 0.00000 0.00000 0.00078 0.00078 0.18348 D42 -1.97432 0.00000 0.00000 0.00082 0.00082 -1.97350 D43 2.23045 0.00000 0.00000 0.00080 0.00080 2.23125 D44 -2.79689 -0.00000 0.00000 0.00028 0.00028 -2.79661 D45 1.32927 -0.00000 0.00000 0.00031 0.00031 1.32959 D46 -0.74915 -0.00000 0.00000 0.00030 0.00030 -0.74885 D47 0.72919 0.00000 0.00000 -0.00023 -0.00023 0.72896 D48 -1.32059 0.00000 0.00000 -0.00018 -0.00018 -1.32077 D49 2.84722 0.00000 0.00000 -0.00022 -0.00022 2.84700 D50 -2.41815 0.00000 0.00000 0.00095 0.00095 -2.41720 D51 1.81525 0.00000 0.00000 0.00100 0.00100 1.81626 D52 -0.30012 0.00000 0.00000 0.00096 0.00096 -0.29916 D53 0.15653 -0.00000 0.00000 0.00038 0.00038 0.15692 D54 -3.10761 -0.00000 0.00000 0.00088 0.00088 -3.10673 D55 -2.98027 -0.00000 0.00000 -0.00060 -0.00060 -2.98087 D56 0.03877 -0.00000 0.00000 -0.00010 -0.00010 0.03867 D57 -0.01010 -0.00000 0.00000 -0.00117 -0.00117 -0.01127 D58 3.11911 0.00000 0.00000 -0.00094 -0.00094 3.11817 D59 3.12629 -0.00000 0.00000 -0.00010 -0.00010 3.12619 D60 -0.02768 0.00000 0.00000 0.00013 0.00013 -0.02755 D61 2.94891 0.00000 0.00000 0.00072 0.00072 2.94963 D62 -0.03532 0.00000 0.00000 0.00004 0.00004 -0.03528 D63 -0.23595 0.00001 0.00000 0.00105 0.00105 -0.23490 D64 3.06300 0.00000 0.00000 0.00037 0.00037 3.06337 D65 0.01886 0.00000 0.00000 0.00004 0.00004 0.01890 D66 -3.13223 0.00000 0.00000 0.00008 0.00008 -3.13215 D67 -3.08336 -0.00000 0.00000 -0.00027 -0.00027 -3.08363 D68 0.04873 -0.00000 0.00000 -0.00022 -0.00022 0.04851 D69 -0.08256 0.00000 0.00000 0.00051 0.00051 -0.08205 D70 2.03667 -0.00000 0.00000 0.00041 0.00041 2.03709 D71 -2.15764 0.00000 0.00000 0.00051 0.00051 -2.15714 D72 3.01126 0.00000 0.00000 0.00088 0.00088 3.01215 D73 -1.15268 0.00000 0.00000 0.00078 0.00078 -1.15190 D74 0.93618 0.00000 0.00000 0.00087 0.00087 0.93706 D75 0.15237 -0.00001 0.00000 -0.00048 -0.00048 0.15189 D76 2.17811 -0.00001 0.00000 -0.00052 -0.00052 2.17759 D77 -1.98081 -0.00001 0.00000 -0.00045 -0.00045 -1.98126 D78 -3.01235 -0.00000 0.00000 -0.00028 -0.00028 -3.01263 D79 -0.98661 -0.00000 0.00000 -0.00032 -0.00032 -0.98693 D80 1.13765 -0.00000 0.00000 -0.00025 -0.00025 1.13741 D81 3.10724 0.00000 0.00000 0.00013 0.00013 3.10737 D82 -0.06675 -0.00000 0.00000 -0.00017 -0.00017 -0.06692 D83 -0.01413 -0.00000 0.00000 -0.00005 -0.00005 -0.01418 D84 3.09506 -0.00001 0.00000 -0.00035 -0.00035 3.09472 D85 0.01788 -0.00000 0.00000 -0.00017 -0.00017 0.01771 D86 -3.11263 0.00000 0.00000 -0.00004 -0.00004 -3.11267 D87 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D88 0.01001 0.00001 0.00000 0.00012 0.00012 0.01013 D89 0.01276 -0.00000 0.00000 -0.00004 -0.00004 0.01271 D90 -3.09596 0.00000 0.00000 0.00026 0.00026 -3.09569 D91 -3.14128 -0.00000 0.00000 0.00020 0.00020 -3.14107 D92 0.03320 0.00001 0.00000 0.00051 0.00051 0.03371 D93 -0.00623 0.00001 0.00000 0.00012 0.00012 -0.00611 D94 3.13203 0.00000 0.00000 0.00012 0.00012 3.13215 D95 -3.13593 0.00000 0.00000 -0.00012 -0.00012 -3.13605 D96 0.00233 0.00000 0.00000 -0.00012 -0.00012 0.00222 D97 0.00757 -0.00000 0.00000 -0.00026 -0.00026 0.00732 D98 2.09575 -0.00001 0.00000 -0.00032 -0.00032 2.09543 D99 -2.09835 -0.00000 0.00000 -0.00029 -0.00029 -2.09863 D100 3.13485 0.00000 0.00000 0.00003 0.00003 3.13487 D101 -1.06017 -0.00000 0.00000 -0.00003 -0.00003 -1.06020 D102 1.02893 0.00000 0.00000 -0.00000 -0.00000 1.02892 D103 1.13877 -0.00000 0.00000 -0.00014 -0.00014 1.13862 D104 -1.93317 -0.00000 0.00000 0.00000 0.00000 -1.93317 D105 -0.94690 -0.00000 0.00000 -0.00013 -0.00013 -0.94703 D106 2.26435 -0.00000 0.00000 0.00002 0.00002 2.26436 D107 -3.02228 -0.00000 0.00000 -0.00022 -0.00022 -3.02250 D108 0.18896 -0.00000 0.00000 -0.00007 -0.00007 0.18889 D109 0.00675 0.00000 0.00000 0.00002 0.00002 0.00678 D110 3.13190 -0.00000 0.00000 -0.00003 -0.00003 3.13188 D111 -3.11443 0.00000 0.00000 0.00014 0.00014 -3.11428 D112 0.01072 0.00000 0.00000 0.00010 0.00010 0.01082 D113 3.09727 0.00000 0.00000 -0.00007 -0.00007 3.09720 D114 -1.09119 0.00000 0.00000 -0.00015 -0.00015 -1.09134 D115 1.03590 0.00000 0.00000 -0.00013 -0.00013 1.03577 D116 -1.05172 0.00000 0.00000 -0.00008 -0.00008 -1.05180 D117 1.04300 0.00000 0.00000 -0.00016 -0.00016 1.04284 D118 -3.11309 0.00000 0.00000 -0.00014 -0.00014 -3.11323 D119 1.04316 0.00000 0.00000 -0.00012 -0.00012 1.04304 D120 3.13789 -0.00000 0.00000 -0.00020 -0.00020 3.13769 D121 -1.01820 -0.00000 0.00000 -0.00018 -0.00018 -1.01839 D122 -3.05198 0.00000 0.00000 0.00048 0.00048 -3.05150 D123 -0.98048 0.00000 0.00000 0.00047 0.00047 -0.98001 D124 1.13375 0.00000 0.00000 0.00047 0.00047 1.13422 D125 1.08662 0.00000 0.00000 0.00048 0.00048 1.08711 D126 -3.12506 0.00000 0.00000 0.00048 0.00048 -3.12458 D127 -1.01083 0.00000 0.00000 0.00048 0.00048 -1.01035 D128 -0.98822 0.00000 0.00000 0.00053 0.00053 -0.98769 D129 1.08329 0.00000 0.00000 0.00052 0.00052 1.08381 D130 -3.08567 0.00000 0.00000 0.00052 0.00052 -3.08515 D131 -2.99945 -0.00000 0.00000 0.00024 0.00024 -2.99921 D132 -0.92247 -0.00000 0.00000 0.00024 0.00024 -0.92223 D133 1.21076 0.00000 0.00000 0.00029 0.00029 1.21105 D134 -0.91700 0.00000 0.00000 0.00027 0.00027 -0.91672 D135 1.15998 0.00000 0.00000 0.00027 0.00027 1.16025 D136 -2.98997 0.00000 0.00000 0.00033 0.00033 -2.98965 D137 1.20397 -0.00000 0.00000 0.00022 0.00022 1.20419 D138 -3.00223 -0.00000 0.00000 0.00022 0.00022 -3.00202 D139 -0.86900 0.00000 0.00000 0.00027 0.00027 -0.86873 D140 0.00524 -0.00000 0.00000 -0.00010 -0.00010 0.00514 D141 -3.12575 -0.00000 0.00000 -0.00015 -0.00015 -3.12590 D142 3.13304 0.00000 0.00000 0.00016 0.00016 3.13320 D143 0.00205 0.00000 0.00000 0.00011 0.00011 0.00215 D144 -3.04397 -0.00000 0.00000 0.00024 0.00024 -3.04372 D145 -0.97938 -0.00000 0.00000 0.00023 0.00023 -0.97916 D146 1.15676 -0.00000 0.00000 0.00022 0.00022 1.15698 D147 1.13484 -0.00000 0.00000 0.00029 0.00029 1.13513 D148 -3.08376 0.00000 0.00000 0.00028 0.00028 -3.08349 D149 -0.94762 -0.00000 0.00000 0.00027 0.00027 -0.94735 D150 -0.97394 0.00000 0.00000 0.00026 0.00026 -0.97368 D151 1.09065 0.00000 0.00000 0.00024 0.00024 1.09089 D152 -3.05640 -0.00000 0.00000 0.00024 0.00024 -3.05616 D153 3.12232 0.00000 0.00000 0.00051 0.00051 3.12283 D154 -1.07386 0.00000 0.00000 0.00043 0.00043 -1.07343 D155 1.04008 0.00000 0.00000 0.00046 0.00046 1.04054 D156 -1.02298 0.00000 0.00000 0.00053 0.00053 -1.02245 D157 1.06404 0.00000 0.00000 0.00045 0.00045 1.06448 D158 -3.10521 0.00000 0.00000 0.00048 0.00048 -3.10474 D159 1.06278 -0.00000 0.00000 0.00049 0.00049 1.06326 D160 -3.13340 -0.00000 0.00000 0.00041 0.00041 -3.13299 D161 -1.01946 -0.00000 0.00000 0.00044 0.00044 -1.01902 D162 3.10316 0.00000 0.00000 0.00085 0.00085 3.10401 D163 -1.09695 -0.00000 0.00000 0.00090 0.00090 -1.09604 D164 1.02483 0.00000 0.00000 0.00088 0.00088 1.02571 D165 0.99031 0.00000 0.00000 0.00077 0.00077 0.99108 D166 3.07338 -0.00000 0.00000 0.00083 0.00083 3.07421 D167 -1.08803 0.00000 0.00000 0.00081 0.00081 -1.08722 D168 -1.11303 0.00000 0.00000 0.00086 0.00086 -1.11216 D169 0.97005 0.00000 0.00000 0.00092 0.00092 0.97097 D170 3.09182 0.00000 0.00000 0.00090 0.00090 3.09272 D171 -0.00228 -0.00001 0.00000 -0.00014 -0.00014 -0.00243 D172 -3.14011 -0.00000 0.00000 -0.00015 -0.00015 -3.14025 D173 -3.13131 -0.00000 0.00000 -0.00000 -0.00000 -3.13131 D174 0.01405 0.00000 0.00000 -0.00001 -0.00001 0.01404 D175 -3.12636 0.00000 0.00000 0.00003 0.00003 -3.12633 D176 -1.04994 0.00000 0.00000 0.00001 0.00001 -1.04992 D177 1.08990 0.00000 0.00000 0.00003 0.00003 1.08993 D178 1.09243 0.00000 0.00000 0.00002 0.00002 1.09245 D179 -3.11433 -0.00000 0.00000 0.00000 0.00000 -3.11433 D180 -0.97450 -0.00000 0.00000 0.00002 0.00002 -0.97448 D181 -1.05356 -0.00000 0.00000 -0.00001 -0.00001 -1.05357 D182 1.02286 -0.00000 0.00000 -0.00003 -0.00003 1.02283 D183 -3.12049 -0.00000 0.00000 -0.00001 -0.00001 -3.12050 D184 -3.13864 -0.00000 0.00000 -0.00006 -0.00006 -3.13870 D185 -1.05419 -0.00000 0.00000 -0.00007 -0.00007 -1.05426 D186 1.06637 -0.00000 0.00000 -0.00007 -0.00007 1.06630 D187 -1.05933 0.00000 0.00000 -0.00006 -0.00006 -1.05938 D188 1.02512 -0.00000 0.00000 -0.00007 -0.00007 1.02505 D189 -3.13751 -0.00000 0.00000 -0.00007 -0.00007 -3.13758 D190 1.08815 0.00000 0.00000 -0.00002 -0.00002 1.08813 D191 -3.11059 0.00000 0.00000 -0.00003 -0.00003 -3.11062 D192 -0.99003 0.00000 0.00000 -0.00004 -0.00004 -0.99007 D193 3.09355 -0.00000 0.00000 -0.00054 -0.00054 3.09301 D194 -1.11603 -0.00000 0.00000 -0.00050 -0.00050 -1.11653 D195 1.00206 -0.00000 0.00000 -0.00060 -0.00060 1.00146 D196 1.00586 -0.00000 0.00000 -0.00055 -0.00055 1.00530 D197 3.07946 -0.00000 0.00000 -0.00051 -0.00051 3.07895 D198 -1.08564 -0.00001 0.00000 -0.00061 -0.00061 -1.08625 D199 -1.13294 0.00000 0.00000 -0.00052 -0.00052 -1.13346 D200 0.94066 0.00000 0.00000 -0.00047 -0.00047 0.94019 D201 3.05875 -0.00000 0.00000 -0.00058 -0.00058 3.05817 D202 0.04491 0.00000 0.00000 0.00010 0.00010 0.04501 D203 -3.09058 0.00000 0.00000 0.00015 0.00015 -3.09043 D204 3.12185 0.00000 0.00000 -0.00003 -0.00003 3.12181 D205 -0.01364 0.00000 0.00000 0.00001 0.00001 -0.01363 D206 3.08598 -0.00000 0.00000 -0.00015 -0.00015 3.08583 D207 -0.04954 -0.00000 0.00000 -0.00016 -0.00016 -0.04970 D208 0.01313 -0.00000 0.00000 -0.00001 -0.00001 0.01312 D209 -3.12240 -0.00000 0.00000 -0.00002 -0.00002 -3.12241 D210 -3.13961 -0.00000 0.00000 -0.00001 -0.00001 -3.13962 D211 0.00483 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D212 0.00811 0.00000 0.00000 0.00003 0.00003 0.00815 D213 -3.13063 0.00000 0.00000 0.00004 0.00004 -3.13059 D214 -3.14061 0.00000 0.00000 0.00001 0.00001 -3.14060 D215 0.00498 -0.00000 0.00000 -0.00000 -0.00000 0.00498 D216 0.00383 0.00000 0.00000 0.00001 0.00001 0.00384 D217 -3.13376 -0.00000 0.00000 0.00000 0.00000 -3.13376 D218 3.13354 0.00000 0.00000 -0.00000 -0.00000 3.13354 D219 -0.00546 0.00000 0.00000 0.00000 0.00000 -0.00545 D220 -0.00405 -0.00000 0.00000 -0.00001 -0.00001 -0.00406 D221 3.14014 -0.00000 0.00000 -0.00001 -0.00001 3.14013 D222 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D223 3.13171 0.00000 0.00000 0.00001 0.00001 3.13173 D224 3.14030 0.00000 0.00000 0.00001 0.00001 3.14031 D225 -0.00729 0.00000 0.00000 0.00002 0.00002 -0.00727 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006634 0.001800 NO RMS Displacement 0.001050 0.001200 YES Predicted change in Energy=-1.320325D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.238 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2476 -DE/DX = 0.0 ! ! R3 R(1,13) 1.9105 -DE/DX = 0.0 ! ! R4 R(1,31) 1.8861 -DE/DX = 0.0 ! ! R5 R(2,3) 2.0541 -DE/DX = 0.0 ! ! R6 R(3,4) 2.0405 -DE/DX = 0.0 ! ! R7 R(4,5) 2.0761 -DE/DX = 0.0 ! ! R8 R(6,12) 1.5613 -DE/DX = 0.0 ! ! R9 R(6,13) 1.3712 -DE/DX = 0.0 ! ! R10 R(6,14) 1.3907 -DE/DX = 0.0 ! ! R11 R(7,13) 1.3672 -DE/DX = 0.0 ! ! R12 R(7,16) 1.397 -DE/DX = 0.0 ! ! R13 R(7,18) 1.4995 -DE/DX = 0.0 ! ! R14 R(8,12) 1.5618 -DE/DX = 0.0 ! ! R15 R(8,31) 1.3634 -DE/DX = 0.0 ! ! R16 R(8,32) 1.389 -DE/DX = 0.0 ! ! R17 R(9,31) 1.363 -DE/DX = 0.0 ! ! R18 R(9,34) 1.3967 -DE/DX = 0.0 ! ! R19 R(9,36) 1.4971 -DE/DX = 0.0 ! ! R20 R(10,12) 1.5823 -DE/DX = 0.0 ! ! R21 R(10,49) 1.335 -DE/DX = 0.0 ! ! R22 R(10,51) 1.3817 -DE/DX = 0.0 ! ! R23 R(11,49) 1.3438 -DE/DX = 0.0 ! ! R24 R(11,53) 1.3865 -DE/DX = 0.0 ! ! R25 R(11,55) 1.4982 -DE/DX = 0.0 ! ! R26 R(12,68) 1.6231 -DE/DX = 0.0 ! ! R27 R(14,15) 1.0854 -DE/DX = 0.0 ! ! R28 R(14,16) 1.357 -DE/DX = 0.0 ! ! R29 R(16,17) 1.084 -DE/DX = 0.0 ! ! R30 R(18,19) 1.5319 -DE/DX = 0.0 ! ! R31 R(18,23) 1.5363 -DE/DX = 0.0 ! ! R32 R(18,27) 1.5444 -DE/DX = 0.0 ! ! R33 R(19,20) 1.1014 -DE/DX = 0.0 ! ! R34 R(19,21) 1.0981 -DE/DX = 0.0 ! ! R35 R(19,22) 1.1031 -DE/DX = 0.0 ! ! R36 R(23,24) 1.1018 -DE/DX = 0.0 ! ! R37 R(23,25) 1.103 -DE/DX = 0.0 ! ! R38 R(23,26) 1.0993 -DE/DX = 0.0 ! ! R39 R(27,28) 1.1008 -DE/DX = 0.0 ! ! R40 R(27,29) 1.1019 -DE/DX = 0.0 ! ! R41 R(27,30) 1.1001 -DE/DX = 0.0 ! ! R42 R(32,33) 1.0857 -DE/DX = 0.0 ! ! R43 R(32,34) 1.3593 -DE/DX = 0.0 ! ! R44 R(34,35) 1.0844 -DE/DX = 0.0 ! ! R45 R(36,37) 1.5333 -DE/DX = 0.0 ! ! R46 R(36,41) 1.5377 -DE/DX = 0.0 ! ! R47 R(36,45) 1.5415 -DE/DX = 0.0 ! ! R48 R(37,38) 1.1019 -DE/DX = 0.0 ! ! R49 R(37,39) 1.1003 -DE/DX = 0.0 ! ! R50 R(37,40) 1.0986 -DE/DX = 0.0 ! ! R51 R(41,42) 1.1016 -DE/DX = 0.0 ! ! R52 R(41,43) 1.1011 -DE/DX = 0.0 ! ! R53 R(41,44) 1.1021 -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) 1.1026 -DE/DX = 0.0 ! ! R57 R(49,50) 1.0861 -DE/DX = 0.0 ! ! R58 R(51,52) 1.0872 -DE/DX = 0.0 ! ! R59 R(51,53) 1.3655 -DE/DX = 0.0 ! ! R60 R(53,54) 1.0845 -DE/DX = 0.0 ! ! R61 R(55,56) 1.5316 -DE/DX = 0.0 ! ! R62 R(55,60) 1.5371 -DE/DX = 0.0 ! ! R63 R(55,64) 1.5376 -DE/DX = 0.0 ! ! R64 R(56,57) 1.0997 -DE/DX = 0.0 ! ! R65 R(56,58) 1.1014 -DE/DX = 0.0 ! ! R66 R(56,59) 1.1023 -DE/DX = 0.0 ! ! R67 R(60,61) 1.1007 -DE/DX = 0.0 ! ! R68 R(60,62) 1.1014 -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) 1.1017 -DE/DX = 0.0 ! ! R72 R(64,67) 1.1015 -DE/DX = 0.0 ! ! R73 R(68,69) 1.4135 -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) 1.3986 -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) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,5) 95.6556 -DE/DX = 0.0 ! ! A2 A(2,1,13) 156.6127 -DE/DX = 0.0 ! ! A3 A(2,1,31) 87.2078 -DE/DX = 0.0 ! ! A4 A(5,1,13) 89.7539 -DE/DX = 0.0 ! ! A5 A(13,1,31) 87.7603 -DE/DX = 0.0 ! ! A6 A(1,2,3) 103.4381 -DE/DX = 0.0 ! ! A7 A(2,3,4) 99.4681 -DE/DX = 0.0 ! ! A8 A(3,4,5) 100.3465 -DE/DX = 0.0 ! ! A9 A(1,5,4) 108.1093 -DE/DX = 0.0 ! ! A10 A(12,6,13) 123.7272 -DE/DX = 0.0 ! ! A11 A(12,6,14) 125.501 -DE/DX = 0.0 ! ! A12 A(13,6,14) 109.8426 -DE/DX = 0.0 ! ! A13 A(13,7,16) 109.772 -DE/DX = 0.0 ! ! A14 A(13,7,18) 128.8518 -DE/DX = 0.0 ! ! A15 A(16,7,18) 120.8456 -DE/DX = 0.0 ! ! A16 A(12,8,31) 121.7775 -DE/DX = 0.0 ! ! A17 A(12,8,32) 128.3704 -DE/DX = 0.0 ! ! A18 A(31,8,32) 109.8517 -DE/DX = 0.0 ! ! A19 A(31,9,34) 109.5486 -DE/DX = 0.0 ! ! A20 A(31,9,36) 129.0371 -DE/DX = 0.0 ! ! A21 A(34,9,36) 121.369 -DE/DX = 0.0 ! ! A22 A(12,10,49) 128.6855 -DE/DX = 0.0 ! ! A23 A(12,10,51) 123.6025 -DE/DX = 0.0 ! ! A24 A(49,10,51) 107.7018 -DE/DX = 0.0 ! ! A25 A(49,11,53) 107.9229 -DE/DX = 0.0 ! ! A26 A(49,11,55) 127.8137 -DE/DX = 0.0 ! ! A27 A(53,11,55) 124.2595 -DE/DX = 0.0 ! ! A28 A(6,12,8) 107.4242 -DE/DX = 0.0 ! ! A29 A(6,12,10) 109.5033 -DE/DX = 0.0 ! ! A30 A(6,12,68) 110.5876 -DE/DX = 0.0 ! ! A31 A(8,12,10) 106.871 -DE/DX = 0.0 ! ! A32 A(8,12,68) 111.5657 -DE/DX = 0.0 ! ! A33 A(10,12,68) 110.7574 -DE/DX = 0.0 ! ! A34 A(1,13,6) 112.3027 -DE/DX = 0.0 ! ! A35 A(1,13,7) 140.1762 -DE/DX = 0.0 ! ! A36 A(6,13,7) 105.7574 -DE/DX = 0.0 ! ! A37 A(6,14,15) 122.1082 -DE/DX = 0.0 ! ! A38 A(6,14,16) 107.3461 -DE/DX = 0.0 ! ! A39 A(15,14,16) 130.5354 -DE/DX = 0.0 ! ! A40 A(7,16,14) 107.144 -DE/DX = 0.0 ! ! A41 A(7,16,17) 122.2198 -DE/DX = 0.0 ! ! A42 A(14,16,17) 130.6295 -DE/DX = 0.0 ! ! A43 A(7,18,19) 110.5628 -DE/DX = 0.0 ! ! A44 A(7,18,23) 109.5198 -DE/DX = 0.0 ! ! A45 A(7,18,27) 108.0466 -DE/DX = 0.0 ! ! A46 A(19,18,23) 111.7661 -DE/DX = 0.0 ! ! A47 A(19,18,27) 107.4507 -DE/DX = 0.0 ! ! A48 A(23,18,27) 109.3977 -DE/DX = 0.0 ! ! A49 A(18,19,20) 107.7847 -DE/DX = 0.0 ! ! A50 A(18,19,21) 112.778 -DE/DX = 0.0 ! ! A51 A(18,19,22) 109.9008 -DE/DX = 0.0 ! ! A52 A(20,19,21) 108.7179 -DE/DX = 0.0 ! ! A53 A(20,19,22) 108.536 -DE/DX = 0.0 ! ! A54 A(21,19,22) 109.0272 -DE/DX = 0.0 ! ! A55 A(18,23,24) 109.1095 -DE/DX = 0.0 ! ! A56 A(18,23,25) 110.3315 -DE/DX = 0.0 ! ! A57 A(18,23,26) 111.0882 -DE/DX = 0.0 ! ! A58 A(24,23,25) 108.1547 -DE/DX = 0.0 ! ! A59 A(24,23,26) 108.987 -DE/DX = 0.0 ! ! A60 A(25,23,26) 109.1094 -DE/DX = 0.0 ! ! A61 A(18,27,28) 108.2872 -DE/DX = 0.0 ! ! A62 A(18,27,29) 110.6606 -DE/DX = 0.0 ! ! A63 A(18,27,30) 112.4784 -DE/DX = 0.0 ! ! A64 A(28,27,29) 108.6651 -DE/DX = 0.0 ! ! A65 A(28,27,30) 107.5953 -DE/DX = 0.0 ! ! A66 A(29,27,30) 109.0374 -DE/DX = 0.0 ! ! A67 A(1,31,8) 117.1817 -DE/DX = 0.0 ! ! A68 A(1,31,9) 136.0444 -DE/DX = 0.0 ! ! A69 A(8,31,9) 106.2468 -DE/DX = 0.0 ! ! A70 A(8,32,33) 122.2023 -DE/DX = 0.0 ! ! A71 A(8,32,34) 107.2061 -DE/DX = 0.0 ! ! A72 A(33,32,34) 130.5871 -DE/DX = 0.0 ! ! A73 A(9,34,32) 107.0997 -DE/DX = 0.0 ! ! A74 A(9,34,35) 122.2203 -DE/DX = 0.0 ! ! A75 A(32,34,35) 130.6773 -DE/DX = 0.0 ! ! A76 A(9,36,37) 111.7341 -DE/DX = 0.0 ! ! A77 A(9,36,41) 108.5132 -DE/DX = 0.0 ! ! A78 A(9,36,45) 107.8155 -DE/DX = 0.0 ! ! A79 A(37,36,41) 109.9731 -DE/DX = 0.0 ! ! A80 A(37,36,45) 108.3017 -DE/DX = 0.0 ! ! A81 A(41,36,45) 110.4865 -DE/DX = 0.0 ! ! A82 A(36,37,38) 107.2497 -DE/DX = 0.0 ! ! A83 A(36,37,39) 111.1057 -DE/DX = 0.0 ! ! A84 A(36,37,40) 112.3439 -DE/DX = 0.0 ! ! A85 A(38,37,39) 108.3904 -DE/DX = 0.0 ! ! A86 A(38,37,40) 108.6494 -DE/DX = 0.0 ! ! A87 A(39,37,40) 108.987 -DE/DX = 0.0 ! ! A88 A(36,41,42) 109.1365 -DE/DX = 0.0 ! ! A89 A(36,41,43) 110.0181 -DE/DX = 0.0 ! ! A90 A(36,41,44) 111.2715 -DE/DX = 0.0 ! ! A91 A(42,41,43) 109.0178 -DE/DX = 0.0 ! ! A92 A(42,41,44) 108.1795 -DE/DX = 0.0 ! ! A93 A(43,41,44) 109.169 -DE/DX = 0.0 ! ! A94 A(36,45,46) 108.8192 -DE/DX = 0.0 ! ! A95 A(36,45,47) 112.2355 -DE/DX = 0.0 ! ! A96 A(36,45,48) 110.2912 -DE/DX = 0.0 ! ! A97 A(46,45,47) 107.9047 -DE/DX = 0.0 ! ! A98 A(46,45,48) 108.6388 -DE/DX = 0.0 ! ! A99 A(47,45,48) 108.8608 -DE/DX = 0.0 ! ! A100 A(10,49,11) 109.6963 -DE/DX = 0.0 ! ! A101 A(10,49,50) 124.5359 -DE/DX = 0.0 ! ! A102 A(11,49,50) 125.7386 -DE/DX = 0.0 ! ! A103 A(10,51,52) 121.1153 -DE/DX = 0.0 ! ! A104 A(10,51,53) 107.9165 -DE/DX = 0.0 ! ! A105 A(52,51,53) 130.9643 -DE/DX = 0.0 ! ! A106 A(11,53,51) 106.7565 -DE/DX = 0.0 ! ! A107 A(11,53,54) 121.9132 -DE/DX = 0.0 ! ! A108 A(51,53,54) 131.33 -DE/DX = 0.0 ! ! A109 A(11,55,56) 109.2671 -DE/DX = 0.0 ! ! A110 A(11,55,60) 107.8749 -DE/DX = 0.0 ! ! A111 A(11,55,64) 107.8416 -DE/DX = 0.0 ! ! A112 A(56,55,60) 110.0619 -DE/DX = 0.0 ! ! A113 A(56,55,64) 110.9258 -DE/DX = 0.0 ! ! A114 A(60,55,64) 110.7808 -DE/DX = 0.0 ! ! A115 A(55,56,57) 107.9403 -DE/DX = 0.0 ! ! A116 A(55,56,58) 111.4908 -DE/DX = 0.0 ! ! A117 A(55,56,59) 111.1909 -DE/DX = 0.0 ! ! A118 A(57,56,58) 108.4157 -DE/DX = 0.0 ! ! A119 A(57,56,59) 108.1144 -DE/DX = 0.0 ! ! A120 A(58,56,59) 109.5753 -DE/DX = 0.0 ! ! A121 A(55,60,61) 108.7478 -DE/DX = 0.0 ! ! A122 A(55,60,62) 110.7059 -DE/DX = 0.0 ! ! A123 A(55,60,63) 111.4172 -DE/DX = 0.0 ! ! A124 A(61,60,62) 108.759 -DE/DX = 0.0 ! ! A125 A(61,60,63) 108.1188 -DE/DX = 0.0 ! ! A126 A(62,60,63) 109.0186 -DE/DX = 0.0 ! ! A127 A(55,64,65) 108.8286 -DE/DX = 0.0 ! ! A128 A(55,64,66) 111.0198 -DE/DX = 0.0 ! ! A129 A(55,64,67) 110.4895 -DE/DX = 0.0 ! ! A130 A(65,64,66) 108.0604 -DE/DX = 0.0 ! ! A131 A(65,64,67) 109.1565 -DE/DX = 0.0 ! ! A132 A(66,64,67) 109.2316 -DE/DX = 0.0 ! ! A133 A(12,68,69) 118.534 -DE/DX = 0.0 ! ! A134 A(12,68,77) 124.26 -DE/DX = 0.0 ! ! A135 A(69,68,77) 117.0922 -DE/DX = 0.0 ! ! A136 A(68,69,70) 118.7709 -DE/DX = 0.0 ! ! A137 A(68,69,71) 121.9251 -DE/DX = 0.0 ! ! A138 A(70,69,71) 119.3031 -DE/DX = 0.0 ! ! A139 A(69,71,72) 120.1548 -DE/DX = 0.0 ! ! A140 A(69,71,73) 119.7741 -DE/DX = 0.0 ! ! A141 A(72,71,73) 120.0709 -DE/DX = 0.0 ! ! A142 A(71,73,74) 120.1978 -DE/DX = 0.0 ! ! A143 A(71,73,75) 119.5329 -DE/DX = 0.0 ! ! A144 A(74,73,75) 120.269 -DE/DX = 0.0 ! ! A145 A(73,75,76) 120.0337 -DE/DX = 0.0 ! ! A146 A(73,75,77) 120.0917 -DE/DX = 0.0 ! ! A147 A(76,75,77) 119.8744 -DE/DX = 0.0 ! ! A148 A(68,77,75) 121.5786 -DE/DX = 0.0 ! ! A149 A(68,77,78) 119.8418 -DE/DX = 0.0 ! ! A150 A(75,77,78) 118.5786 -DE/DX = 0.0 ! ! A151 L(5,1,31,2,-1) 182.8634 -DE/DX = 0.0 ! ! A152 L(5,1,31,2,-2) 180.3971 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -31.4528 -DE/DX = 0.0 ! ! D2 D(13,1,2,3) -134.051 -DE/DX = 0.0 ! ! D3 D(31,1,2,3) 148.1501 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) -1.71 -DE/DX = 0.0 ! ! D5 D(13,1,5,4) 155.4978 -DE/DX = 0.0 ! ! D6 D(2,1,13,6) -14.8496 -DE/DX = 0.0 ! ! D7 D(2,1,13,7) 146.9964 -DE/DX = 0.0 ! ! D8 D(5,1,13,6) -118.6382 -DE/DX = 0.0 ! ! D9 D(5,1,13,7) 43.2078 -DE/DX = 0.0 ! ! D10 D(31,1,13,6) 62.8375 -DE/DX = 0.0 ! ! D11 D(31,1,13,7) -135.3165 -DE/DX = 0.0 ! ! D12 D(2,1,31,8) 101.7207 -DE/DX = 0.0 ! ! D13 D(2,1,31,9) -68.5843 -DE/DX = 0.0 ! ! D14 D(13,1,31,8) -55.4322 -DE/DX = 0.0 ! ! D15 D(13,1,31,9) 134.2629 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 55.2537 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.6022 -DE/DX = 0.0 ! ! D18 D(3,4,5,1) 34.1785 -DE/DX = 0.0 ! ! D19 D(13,6,12,8) -31.6433 -DE/DX = 0.0 ! ! D20 D(13,6,12,10) 84.0688 -DE/DX = 0.0 ! ! D21 D(13,6,12,68) -153.6092 -DE/DX = 0.0 ! ! D22 D(14,6,12,8) 136.1892 -DE/DX = 0.0 ! ! D23 D(14,6,12,10) -108.0987 -DE/DX = 0.0 ! ! D24 D(14,6,12,68) 14.2233 -DE/DX = 0.0 ! ! D25 D(12,6,13,1) -25.9846 -DE/DX = 0.0 ! ! D26 D(12,6,13,7) 165.9814 -DE/DX = 0.0 ! ! D27 D(14,6,13,1) 164.5261 -DE/DX = 0.0 ! ! D28 D(14,6,13,7) -3.5079 -DE/DX = 0.0 ! ! D29 D(12,6,14,15) 11.648 -DE/DX = 0.0 ! ! D30 D(12,6,14,16) -167.2966 -DE/DX = 0.0 ! ! D31 D(13,6,14,15) -179.0925 -DE/DX = 0.0 ! ! D32 D(13,6,14,16) 1.963 -DE/DX = 0.0 ! ! D33 D(16,7,13,1) -158.8237 -DE/DX = 0.0 ! ! D34 D(16,7,13,6) 3.7476 -DE/DX = 0.0 ! ! D35 D(18,7,13,1) 29.612 -DE/DX = 0.0 ! ! D36 D(18,7,13,6) -167.8168 -DE/DX = 0.0 ! ! D37 D(13,7,16,14) -2.6192 -DE/DX = 0.0 ! ! D38 D(13,7,16,17) 178.2286 -DE/DX = 0.0 ! ! D39 D(18,7,16,14) 169.734 -DE/DX = 0.0 ! ! D40 D(18,7,16,17) -9.4183 -DE/DX = 0.0 ! ! D41 D(13,7,18,19) 10.5128 -DE/DX = 0.0 ! ! D42 D(13,7,18,23) -113.0734 -DE/DX = 0.0 ! ! D43 D(13,7,18,27) 127.8412 -DE/DX = 0.0 ! ! D44 D(16,7,18,19) -160.2342 -DE/DX = 0.0 ! ! D45 D(16,7,18,23) 76.1796 -DE/DX = 0.0 ! ! D46 D(16,7,18,27) -42.9058 -DE/DX = 0.0 ! ! D47 D(31,8,12,6) 41.7664 -DE/DX = 0.0 ! ! D48 D(31,8,12,10) -75.6745 -DE/DX = 0.0 ! ! D49 D(31,8,12,68) 163.1211 -DE/DX = 0.0 ! ! D50 D(32,8,12,6) -138.4953 -DE/DX = 0.0 ! ! D51 D(32,8,12,10) 104.0637 -DE/DX = 0.0 ! ! D52 D(32,8,12,68) -17.1406 -DE/DX = 0.0 ! ! D53 D(12,8,31,1) 8.9907 -DE/DX = 0.0 ! ! D54 D(12,8,31,9) -178.0026 -DE/DX = 0.0 ! ! D55 D(32,8,31,1) -170.7912 -DE/DX = 0.0 ! ! D56 D(32,8,31,9) 2.2156 -DE/DX = 0.0 ! ! D57 D(12,8,32,33) -0.6459 -DE/DX = 0.0 ! ! D58 D(12,8,32,34) 178.6581 -DE/DX = 0.0 ! ! D59 D(31,8,32,33) 179.1176 -DE/DX = 0.0 ! ! D60 D(31,8,32,34) -1.5785 -DE/DX = 0.0 ! ! D61 D(34,9,31,1) 169.0015 -DE/DX = 0.0 ! ! D62 D(34,9,31,8) -2.0215 -DE/DX = 0.0 ! ! D63 D(36,9,31,1) -13.4589 -DE/DX = 0.0 ! ! D64 D(36,9,31,8) 175.5181 -DE/DX = 0.0 ! ! D65 D(31,9,34,32) 1.0829 -DE/DX = 0.0 ! ! D66 D(31,9,34,35) -179.4588 -DE/DX = 0.0 ! ! D67 D(36,9,34,32) -176.679 -DE/DX = 0.0 ! ! D68 D(36,9,34,35) 2.7793 -DE/DX = 0.0 ! ! D69 D(31,9,36,37) -4.7011 -DE/DX = 0.0 ! ! D70 D(31,9,36,41) 116.7165 -DE/DX = 0.0 ! ! D71 D(31,9,36,45) -123.5948 -DE/DX = 0.0 ! ! D72 D(34,9,36,37) 172.5832 -DE/DX = 0.0 ! ! D73 D(34,9,36,41) -65.9991 -DE/DX = 0.0 ! ! D74 D(34,9,36,45) 53.6895 -DE/DX = 0.0 ! ! D75 D(49,10,12,6) 8.7027 -DE/DX = 0.0 ! ! D76 D(49,10,12,8) 124.7665 -DE/DX = 0.0 ! ! D77 D(49,10,12,68) -113.5177 -DE/DX = 0.0 ! ! D78 D(51,10,12,6) -172.611 -DE/DX = 0.0 ! ! D79 D(51,10,12,8) -56.5472 -DE/DX = 0.0 ! ! D80 D(51,10,12,68) 65.1686 -DE/DX = 0.0 ! ! D81 D(12,10,49,11) 178.0391 -DE/DX = 0.0 ! ! D82 D(12,10,49,50) -3.8344 -DE/DX = 0.0 ! ! D83 D(51,10,49,11) -0.8124 -DE/DX = 0.0 ! ! D84 D(51,10,49,50) 177.3142 -DE/DX = 0.0 ! ! D85 D(12,10,51,52) 1.0149 -DE/DX = 0.0 ! ! D86 D(12,10,51,53) -178.343 -DE/DX = 0.0 ! ! D87 D(49,10,51,52) 179.9384 -DE/DX = 0.0 ! ! D88 D(49,10,51,53) 0.5806 -DE/DX = 0.0 ! ! D89 D(53,11,49,10) 0.7285 -DE/DX = 0.0 ! ! D90 D(53,11,49,50) -177.3701 -DE/DX = 0.0 ! ! D91 D(55,11,49,10) -179.9701 -DE/DX = 0.0 ! ! D92 D(55,11,49,50) 1.9313 -DE/DX = 0.0 ! ! D93 D(49,11,53,51) -0.3501 -DE/DX = 0.0 ! ! D94 D(49,11,53,54) 179.4592 -DE/DX = 0.0 ! ! D95 D(55,11,53,51) -179.6823 -DE/DX = 0.0 ! ! D96 D(55,11,53,54) 0.1269 -DE/DX = 0.0 ! ! D97 D(49,11,55,56) 0.4193 -DE/DX = 0.0 ! ! D98 D(49,11,55,60) 120.0594 -DE/DX = 0.0 ! ! D99 D(49,11,55,64) -120.2428 -DE/DX = 0.0 ! ! D100 D(53,11,55,56) 179.615 -DE/DX = 0.0 ! ! D101 D(53,11,55,60) -60.7449 -DE/DX = 0.0 ! ! D102 D(53,11,55,64) 58.953 -DE/DX = 0.0 ! ! D103 D(6,12,68,69) 65.2384 -DE/DX = 0.0 ! ! D104 D(6,12,68,77) -110.7623 -DE/DX = 0.0 ! ! D105 D(8,12,68,69) -54.2607 -DE/DX = 0.0 ! ! D106 D(8,12,68,77) 129.7385 -DE/DX = 0.0 ! ! D107 D(10,12,68,69) -173.1767 -DE/DX = 0.0 ! ! D108 D(10,12,68,77) 10.8225 -DE/DX = 0.0 ! ! D109 D(6,14,16,7) 0.3883 -DE/DX = 0.0 ! ! D110 D(6,14,16,17) 179.4433 -DE/DX = 0.0 ! ! D111 D(15,14,16,7) -178.4353 -DE/DX = 0.0 ! ! D112 D(15,14,16,17) 0.6197 -DE/DX = 0.0 ! ! D113 D(7,18,19,20) 177.4565 -DE/DX = 0.0 ! ! D114 D(7,18,19,21) -62.5292 -DE/DX = 0.0 ! ! D115 D(7,18,19,22) 59.3455 -DE/DX = 0.0 ! ! D116 D(23,18,19,20) -60.2639 -DE/DX = 0.0 ! ! D117 D(23,18,19,21) 59.7504 -DE/DX = 0.0 ! ! D118 D(23,18,19,22) -178.375 -DE/DX = 0.0 ! ! D119 D(27,18,19,20) 59.7619 -DE/DX = 0.0 ! ! D120 D(27,18,19,21) 179.7762 -DE/DX = 0.0 ! ! D121 D(27,18,19,22) -58.3492 -DE/DX = 0.0 ! ! D122 D(7,18,23,24) -174.8383 -DE/DX = 0.0 ! ! D123 D(7,18,23,25) -56.1502 -DE/DX = 0.0 ! ! D124 D(7,18,23,26) 64.9861 -DE/DX = 0.0 ! ! D125 D(19,18,23,24) 62.2866 -DE/DX = 0.0 ! ! D126 D(19,18,23,25) -179.0252 -DE/DX = 0.0 ! ! D127 D(19,18,23,26) -57.8889 -DE/DX = 0.0 ! ! D128 D(27,18,23,24) -56.5904 -DE/DX = 0.0 ! ! D129 D(27,18,23,25) 62.0977 -DE/DX = 0.0 ! ! D130 D(27,18,23,26) -176.766 -DE/DX = 0.0 ! ! D131 D(7,18,27,28) -171.8421 -DE/DX = 0.0 ! ! D132 D(7,18,27,29) -52.84 -DE/DX = 0.0 ! ! D133 D(7,18,27,30) 69.3883 -DE/DX = 0.0 ! ! D134 D(19,18,27,28) -52.5245 -DE/DX = 0.0 ! ! D135 D(19,18,27,29) 66.4776 -DE/DX = 0.0 ! ! D136 D(19,18,27,30) -171.294 -DE/DX = 0.0 ! ! D137 D(23,18,27,28) 68.995 -DE/DX = 0.0 ! ! D138 D(23,18,27,29) -172.0029 -DE/DX = 0.0 ! ! D139 D(23,18,27,30) -49.7746 -DE/DX = 0.0 ! ! D140 D(8,32,34,9) 0.2947 -DE/DX = 0.0 ! ! D141 D(8,32,34,35) -179.101 -DE/DX = 0.0 ! ! D142 D(33,32,34,9) 179.5191 -DE/DX = 0.0 ! ! D143 D(33,32,34,35) 0.1234 -DE/DX = 0.0 ! ! D144 D(9,36,37,38) -174.3926 -DE/DX = 0.0 ! ! D145 D(9,36,37,39) -56.1014 -DE/DX = 0.0 ! ! D146 D(9,36,37,40) 66.2903 -DE/DX = 0.0 ! ! D147 D(41,36,37,38) 65.0382 -DE/DX = 0.0 ! ! D148 D(41,36,37,39) -176.6707 -DE/DX = 0.0 ! ! D149 D(41,36,37,40) -54.2789 -DE/DX = 0.0 ! ! D150 D(45,36,37,38) -55.7879 -DE/DX = 0.0 ! ! D151 D(45,36,37,39) 62.5033 -DE/DX = 0.0 ! ! D152 D(45,36,37,40) -175.1049 -DE/DX = 0.0 ! ! D153 D(9,36,41,42) 178.925 -DE/DX = 0.0 ! ! D154 D(9,36,41,43) -61.5027 -DE/DX = 0.0 ! ! D155 D(9,36,41,44) 59.6187 -DE/DX = 0.0 ! ! D156 D(37,36,41,42) -58.582 -DE/DX = 0.0 ! ! D157 D(37,36,41,43) 60.9903 -DE/DX = 0.0 ! ! D158 D(37,36,41,44) -177.8882 -DE/DX = 0.0 ! ! D159 D(45,36,41,42) 60.9206 -DE/DX = 0.0 ! ! D160 D(45,36,41,43) -179.5072 -DE/DX = 0.0 ! ! D161 D(45,36,41,44) -58.3857 -DE/DX = 0.0 ! ! D162 D(9,36,45,46) 177.8467 -DE/DX = 0.0 ! ! D163 D(9,36,45,47) -62.7986 -DE/DX = 0.0 ! ! D164 D(9,36,45,48) 58.7688 -DE/DX = 0.0 ! ! D165 D(37,36,45,46) 56.7848 -DE/DX = 0.0 ! ! D166 D(37,36,45,47) 176.1395 -DE/DX = 0.0 ! ! D167 D(37,36,45,48) -62.2931 -DE/DX = 0.0 ! ! D168 D(41,36,45,46) -63.7222 -DE/DX = 0.0 ! ! D169 D(41,36,45,47) 55.6325 -DE/DX = 0.0 ! ! D170 D(41,36,45,48) 177.1999 -DE/DX = 0.0 ! ! D171 D(10,51,53,11) -0.139 -DE/DX = 0.0 ! ! D172 D(10,51,53,54) -179.9233 -DE/DX = 0.0 ! ! D173 D(52,51,53,11) -179.4109 -DE/DX = 0.0 ! ! D174 D(52,51,53,54) 0.8047 -DE/DX = 0.0 ! ! D175 D(11,55,56,57) -179.1255 -DE/DX = 0.0 ! ! D176 D(11,55,56,58) -60.1563 -DE/DX = 0.0 ! ! D177 D(11,55,56,59) 62.4482 -DE/DX = 0.0 ! ! D178 D(60,55,56,57) 62.5928 -DE/DX = 0.0 ! ! D179 D(60,55,56,58) -178.438 -DE/DX = 0.0 ! ! D180 D(60,55,56,59) -55.8336 -DE/DX = 0.0 ! ! D181 D(64,55,56,57) -60.3653 -DE/DX = 0.0 ! ! D182 D(64,55,56,58) 58.6039 -DE/DX = 0.0 ! ! D183 D(64,55,56,59) -178.7917 -DE/DX = 0.0 ! ! D184 D(11,55,60,61) -179.834 -DE/DX = 0.0 ! ! D185 D(11,55,60,62) -60.4046 -DE/DX = 0.0 ! ! D186 D(11,55,60,63) 61.0942 -DE/DX = 0.0 ! ! D187 D(56,55,60,61) -60.6982 -DE/DX = 0.0 ! ! D188 D(56,55,60,62) 58.7313 -DE/DX = 0.0 ! ! D189 D(56,55,60,63) -179.7699 -DE/DX = 0.0 ! ! D190 D(64,55,60,61) 62.345 -DE/DX = 0.0 ! ! D191 D(64,55,60,62) -178.2255 -DE/DX = 0.0 ! ! D192 D(64,55,60,63) -56.7267 -DE/DX = 0.0 ! ! D193 D(11,55,64,65) 177.2163 -DE/DX = 0.0 ! ! D194 D(11,55,64,66) -63.9725 -DE/DX = 0.0 ! ! D195 D(11,55,64,67) 57.3792 -DE/DX = 0.0 ! ! D196 D(56,55,64,65) 57.5996 -DE/DX = 0.0 ! ! D197 D(56,55,64,66) 176.4108 -DE/DX = 0.0 ! ! D198 D(56,55,64,67) -62.2375 -DE/DX = 0.0 ! ! D199 D(60,55,64,65) -64.9424 -DE/DX = 0.0 ! ! D200 D(60,55,64,66) 53.8688 -DE/DX = 0.0 ! ! D201 D(60,55,64,67) 175.2205 -DE/DX = 0.0 ! ! D202 D(12,68,69,70) 2.5791 -DE/DX = 0.0 ! ! D203 D(12,68,69,71) -177.0688 -DE/DX = 0.0 ! ! D204 D(77,68,69,70) 178.8668 -DE/DX = 0.0 ! ! D205 D(77,68,69,71) -0.7811 -DE/DX = 0.0 ! ! D206 D(12,68,77,75) 176.8052 -DE/DX = 0.0 ! ! D207 D(12,68,77,78) -2.8476 -DE/DX = 0.0 ! ! D208 D(69,68,77,75) 0.7516 -DE/DX = 0.0 ! ! D209 D(69,68,77,78) -178.9012 -DE/DX = 0.0 ! ! D210 D(68,69,71,72) -179.8871 -DE/DX = 0.0 ! ! D211 D(68,69,71,73) 0.2763 -DE/DX = 0.0 ! ! D212 D(70,69,71,72) 0.4669 -DE/DX = 0.0 ! ! D213 D(70,69,71,73) -179.3697 -DE/DX = 0.0 ! ! D214 D(69,71,73,74) -179.943 -DE/DX = 0.0 ! ! D215 D(69,71,73,75) 0.2855 -DE/DX = 0.0 ! ! D216 D(72,71,73,74) 0.2203 -DE/DX = 0.0 ! ! D217 D(72,71,73,75) -179.5512 -DE/DX = 0.0 ! ! D218 D(71,73,75,76) 179.5385 -DE/DX = 0.0 ! ! D219 D(71,73,75,77) -0.3124 -DE/DX = 0.0 ! ! D220 D(74,73,75,76) -0.2329 -DE/DX = 0.0 ! ! D221 D(74,73,75,77) 179.9162 -DE/DX = 0.0 ! ! D222 D(73,75,77,68) -0.2224 -DE/DX = 0.0 ! ! D223 D(73,75,77,78) 179.4346 -DE/DX = 0.0 ! ! D224 D(76,75,77,68) 179.9265 -DE/DX = 0.0 ! ! D225 D(76,75,77,78) -0.4165 -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 0.446748D+01 0.113552D+02 0.378769D+02 x 0.280509D+01 0.712983D+01 0.237826D+02 y 0.334688D+01 0.850692D+01 0.283760D+02 z -0.942465D+00 -0.239551D+01 -0.799055D+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 0.690987D+03 0.102394D+03 0.113928D+03 aniso 0.101370D+03 0.150214D+02 0.167136D+02 xx 0.714821D+03 0.105926D+03 0.117858D+03 yx 0.474160D+02 0.702633D+01 0.781784D+01 yy 0.698032D+03 0.103438D+03 0.115090D+03 zx 0.143317D+02 0.212375D+01 0.236299D+01 zy 0.136369D+02 0.202077D+01 0.224842D+01 zz 0.660107D+03 0.978178D+02 0.108837D+03 ---------------------------------------------------------------------- Dipole orientation: 28 12.38529589 -8.78224491 11.93134335 16 11.70893669 -4.92496295 10.33491533 16 10.82887102 -5.62823012 6.62049958 16 7.89831024 -8.08480013 7.11694081 16 9.61250378 -10.77293861 9.40359190 7 11.19895176 -10.67056904 16.60837817 7 12.03003572 -14.05586918 14.40060390 7 14.02637325 -6.84520324 16.54479540 7 17.07336080 -6.15964149 13.85571298 7 9.29724871 -6.20874809 16.48959341 7 5.83149634 -4.88815518 14.65193032 5 11.48736152 -7.90964902 17.60821622 6 12.11207161 -11.47486511 14.32071354 6 10.41776038 -12.73615447 18.03315487 1 9.60381982 -12.52497236 19.90402803 6 10.92141896 -14.84444843 16.66302731 1 10.61758667 -16.82275296 17.09901795 6 13.21497467 -15.92738783 12.63352204 6 15.05334640 -14.60216393 10.83235704 1 15.93498933 -16.06058084 9.63751642 1 14.11703458 -13.21372881 9.60696262 1 16.55001006 -13.64561334 11.92347795 6 11.13581870 -17.35256432 11.19322247 1 12.01049497 -18.84148507 10.02987894 1 9.82114529 -18.26186172 12.53089219 1 10.06840205 -16.06864295 9.95718618 6 14.76254886 -17.82064733 14.22678962 1 15.85599007 -19.02457460 12.92989587 1 16.08763035 -16.81549863 15.47981522 1 13.55655895 -19.06603015 15.37419600 6 14.76496646 -7.27287782 14.11387640 6 15.82533248 -5.38590061 17.77939811 1 15.60347836 -4.79804461 19.73249837 6 17.73287192 -4.96043909 16.11244925 1 19.49359662 -3.93496962 16.33084501 6 18.82853157 -6.19105965 11.63706174 6 17.84560540 -7.90275097 9.51577667 1 19.32040992 -7.97552118 8.04763572 1 17.51211572 -9.83520724 10.20698264 1 16.09626012 -7.17871591 8.66407284 6 19.12875622 -3.47117201 10.65942732 1 20.44716365 -3.46664472 9.04847777 1 17.28767098 -2.73272896 10.03102888 1 19.90045960 -2.21917963 12.13417276 6 21.39180365 -7.23726056 12.54313596 1 22.68548464 -7.34428476 10.91735822 1 22.27316517 -6.02218968 13.98263330 1 21.15324701 -9.15112785 13.33146913 6 7.26319618 -6.91882256 15.17691388 1 6.87682059 -8.84443835 14.58105164 6 9.18355071 -3.61740612 16.78984599 1 10.64936830 -2.60145443 17.80963194 6 7.02454714 -2.78033232 15.65126214 1 6.23918516 -0.89733738 15.45764470 6 3.38849384 -4.80913454 13.22308716 6 2.67422063 -7.49154766 12.40367474 1 0.89492218 -7.38214815 11.33545751 1 4.13021772 -8.32571544 11.17237090 1 2.36453131 -8.72540042 14.05301573 6 1.35372273 -3.73324388 14.99506861 1 -0.45655238 -3.66850958 13.97286446 1 1.13007867 -4.93898746 16.67671088 1 1.82230557 -1.79930800 15.60463744 6 3.76224783 -3.08401512 10.91508378 1 2.01179731 -3.07827774 9.79080645 1 4.15855208 -1.12639719 11.50227740 1 5.33018183 -3.77637652 9.73411981 6 11.44169360 -7.86280518 20.67468253 6 13.43249350 -9.05380609 21.99856263 1 14.98613244 -9.90127763 20.91495197 6 13.46942439 -9.19290556 24.63637760 1 15.03960595 -10.12482110 25.60511924 6 11.48096893 -8.13809239 26.03873996 1 11.49738191 -8.23788681 28.10265766 6 9.47509822 -6.96715201 24.77751492 1 7.91027100 -6.15251904 25.85463111 6 9.46279370 -6.84005001 22.12707338 1 7.85947321 -5.92773224 21.18653130 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.446748D+01 0.113552D+02 0.378769D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.446748D+01 0.113552D+02 0.378769D+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 0.690987D+03 0.102394D+03 0.113928D+03 aniso 0.101370D+03 0.150214D+02 0.167136D+02 xx 0.671359D+03 0.994851D+02 0.110692D+03 yx -0.644560D+01 -0.955139D+00 -0.106274D+01 yy 0.662137D+03 0.981186D+02 0.109172D+03 zx 0.356692D+02 0.528563D+01 0.588106D+01 zy -0.181000D+02 -0.268214D+01 -0.298428D+01 zz 0.739464D+03 0.109577D+03 0.121921D+03 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX3-14-8\Freq\RMN15L\def2TZVPP\C27H39B1N6Ni1S4\RZEPA\23-Feb-2 026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15L/def2TZVP P Freq\\ATAVOJ\\0,1\Ni,6.5793764961,4.67762221,6.2648849725\S,6.600440 919,3.0886124953,4.6891877823\S,4.9076151762,1.9966394978,5.0902381279 \S,3.5216963525,3.4933107573,5.0349779717\S,4.3406934628,4.8106783689, 6.4149617633\N,7.3218351704,7.3117809745,6.097187979\N,6.1890048136,7. 2268400032,7.961867291\N,9.0961338827,5.6192882371,5.5272091459\N,9.43 10220414,3.7322522695,6.5680316363\N,7.5208174985,6.3888086087,3.70972 90959\N,5.9447716265,5.9977541922,2.2397904976\B,8.3245061012,6.864999 0298,4.9868568649\C,6.722282186,6.4455123695,6.9748276945\C,7.09183999 09,8.6236567071,6.497451585\H,7.4663852731,9.4727006059,5.9344293237\C ,6.382972076,8.5755332526,7.6535696306\H,6.0127457188,9.3725084284,8.2 882255106\C,5.640059293,6.8140807874,9.2947982818\C,5.9701096867,5.345 8799929,9.5813275109\H,5.587971371,5.1050384688,10.5858305312\H,5.5141 907058,4.6583476804,8.8565885453\H,7.0634298598,5.1992134626,9.5775933 087\C,4.1265008189,7.0751052439,9.3297536897\H,3.7460712472,6.85684308 36,10.3405186979\H,3.9148490535,8.1338186277,9.1040837828\H,3.59877165 29,6.439976905,8.6040746515\C,6.3325963056,7.6651323139,10.3817039994\ H,6.0444512382,7.2680419622,11.3670829679\H,7.4284646525,7.6041235297, 10.2836182871\H,6.0274304223,8.7214974241,10.3466241464\C,8.464111909, 4.6251734183,6.2135437672\C,10.4483603163,5.3246245406,5.4085881276\H, 11.1389677688,5.9776146177,4.8837873735\C,10.6627391261,4.1508730861,6 .0598188038\H,11.5744916378,3.5843755502,6.2139281633\C,9.3137945197,2 .5008200547,7.4113510609\C,7.9063120979,2.34788262,8.0001546095\H,7.92 98917445,1.4833553641,8.6829277499\H,7.6197248833,3.2391147867,8.57828 90439\H,7.1478175791,2.1642564175,7.2269507335\C,9.655201454,1.2793080 589,6.5419693748\H,9.5914023691,0.368368034,7.1580757962\H,8.941123745 ,1.1989763994,5.7076426583\H,10.6779821063,1.3498656834,6.1374042789\C ,10.3146176378,2.6301609898,8.5766449267\H,10.2141366925,1.7500966014, 9.2304145494\H,11.3572335564,2.6746864693,8.2270876129\H,10.0980047104 ,3.535106451,9.1681100376\C,6.2127543552,6.4881254297,3.4619280686\H,5 .4810499599,6.8780398823,4.1634614431\C,8.1126718257,5.7954846358,2.61 11179071\H,9.1834913446,5.6100136068,2.5815491219\C,7.1358877161,5.550 2419244,1.6890115562\H,7.1783264092,5.100305238,0.7031809278\C,4.61436 31327,5.9110435186,1.5562477851\C,3.5357904084,6.4946033854,2.47381377 68\H,2.5683230188,6.4058053861,1.9584949116\H,3.474839853,5.9440083316 ,3.4257475903\H,3.7196557681,7.5624413482,2.6759389354\C,4.6980884023, 6.726327132,0.2558193757\H,3.7256728932,6.6748193201,-0.2572215571\H,4 .9291735652,7.7813027287,0.4717848036\H,5.4653966707,6.3225860171,-0.4 232279266\C,4.3354946735,4.4294364968,1.2541811905\H,3.3383876265,4.34 19155913,0.7958017391\H,5.0744405497,4.0249585671,0.5442275375\H,4.360 3694086,3.8355274556,2.1814701901\C,9.3367179373,8.0767596848,4.610784 5843\C,10.242286252,8.5305230778,5.596628158\H,10.2625223011,8.0221858 493,6.5697913011\C,11.1033291193,9.6081625745,5.3695690402\H,11.794037 2483,9.9340367122,6.1525897006\C,11.0764398741,10.2733777634,4.1341484 542\H,11.747553083,11.1165590344,3.9487573139\C,10.1821873945,9.853246 8629,3.1442556311\H,10.1490502022,10.3706326982,2.1811185782\C,9.32327 20204,8.7689458466,3.3856631154\H,8.6260780388,8.4666272673,2.59625280 54\\Version=ES64L-G16RevC.01\State=1-A\HF=-4506.1511012\RMSD=1.988e-09 \RMSF=7.924e-06\ZeroPoint=0.6372675\Thermal=0.6783338\ETot=-4505.47276 75\HTot=-4505.4718233\GTot=-4505.5848896\Dipole=2.8050924,3.3468814,-0 .9424654\DipoleDeriv=-0.2957528,-0.1291478,0.0055953,-0.1497373,-0.164 3369,-0.1226644,-0.0247052,-0.3252871,0.0103864,-0.2775772,0.2884272,0 .096426,-0.140978,-0.4025093,0.0168021,0.103744,-0.0330468,-0.3756426, 0.4108177,-0.1185926,-0.1265619,-0.0121704,-0.4555967,-0.3155112,-0.19 54059,-0.1089513,-0.2453871,-0.6072927,-0.0562305,0.1053874,-0.0302386 ,0.1235981,0.1936929,-0.0338914,0.2479211,-0.0108748,-0.5903244,-0.069 7238,-0.1191999,0.3062194,-0.357937,0.1446276,0.1238224,-0.0117726,-0. 4340982,-0.780436,-0.2188695,0.5006937,-0.0804146,-0.9464228,-0.245387 6,0.5500842,0.1449672,-1.1660104,-0.4696557,-0.0131761,0.3851639,-0.22 22717,-0.6581079,-0.0302971,0.3560124,-0.1402789,-0.9194359,-0.9797805 ,0.2437606,-0.1632245,-0.0270979,-1.2733665,0.4835636,0.0655235,0.4362 885,-0.6186526,-0.7156451,-0.0996654,-0.0341979,0.172097,-0.8566479,0. 3518951,-0.1124257,0.4208658,-0.4491198,-0.8595165,-0.1266786,-0.48586 81,-0.2193583,-0.4504749,-0.1782405,-0.4173679,-0.0187082,-1.058583,-0 .7263487,-0.0811365,-0.4864894,-0.0719878,-0.248273,-0.0066851,-0.4200 5,-0.0321363,-0.5817238,1.7570075,0.1881715,0.0727088,0.3243828,1.9663 523,-0.0643609,-0.0224537,-0.2942603,2.1107801,0.6126322,0.2627741,-0. 2374482,0.1431428,1.1366144,0.4432875,-0.3230361,0.1453215,0.5631108,- 0.0915485,-0.0338728,-0.1421285,-0.2285022,0.0847216,0.3177819,-0.1834 156,0.091301,0.056235,0.1911494,-0.011645,0.0558254,-0.0396668,-0.0244 149,0.0180782,0.0254313,0.0293642,0.1158451,-0.1194338,0.1042814,-0.07 32491,0.1772255,-0.0536028,-0.4551512,-0.1033893,-0.1401262,-0.0878763 ,0.1757566,0.0355289,0.0682524,0.0013254,0.0188182,-0.0563032,0.072897 8,-0.0271596,0.1264556,0.5409664,-0.0197238,-0.2843261,0.1118243,0.299 0971,-0.1937438,-0.2367723,0.0691467,1.0691996,0.1131087,0.0195656,-0. 002135,-0.0026904,-0.0211999,0.0260818,-0.0194206,-0.059536,-0.0301153 ,0.041866,-0.0180896,0.1115541,-0.0121077,0.0493859,0.0076325,0.094853 2,0.0509829,-0.230991,0.0466794,-0.0312461,-0.0703227,-0.0041696,-0.06 57667,-0.0809188,-0.0283626,-0.0573449,0.1097,-0.2146582,0.0815999,-0. 004318,0.0132732,0.0150613,0.0143239,0.0077268,0.0094523,0.0800623,-0. 0350924,0.0174621,0.0283343,0.0094554,0.1283636,-0.0054206,-0.0299665, -0.0417578,-0.0020645,0.0055419,0.0053012,0.094348,-0.0171062,0.059484 ,0.0547898,0.1324267,0.0212436,-0.2026607,0.0182966,0.0084994,-0.01842 51,0.0991305,-0.2106727,0.029429,-0.0187851,0.0559653,0.0633566,-0.011 5821,-0.0531874,-0.0822017,-0.0752011,0.0293729,-0.0403937,-0.0922206, -0.0407256,0.0302373,0.094516,-0.0132594,0.0064594,-0.0746329,0.123665 1,-0.0200946,0.0102964,-0.050675,-0.0241587,0.0513032,-0.0420405,0.071 226,-0.0337961,0.0387136,0.1077309,0.0617556,0.0322044,-0.1859238,-0.2 07312,-0.0194191,-0.0291122,0.0302557,0.0456549,-0.0315569,0.0388591,- 0.0187048,0.0612218,0.0308207,0.0782186,-0.034827,0.0388622,-0.2071393 ,-0.0416064,-0.0381004,0.0293891,0.0632995,1.2786282,-0.101169,0.14786 37,0.1031921,0.883326,-0.0740251,-0.0631226,-0.0376404,0.3225696,0.178 8103,-0.3787092,0.1266866,-0.0978118,0.0277892,-0.0979253,-0.0041954,- 0.0474067,-0.1749469,0.0103425,-0.0479475,0.0485785,-0.0223303,0.13284 7,0.0650606,0.0569306,0.0562353,0.1465333,-0.1798449,0.336192,-0.27656 54,0.129771,0.0056684,-0.1127791,-0.0535827,-0.1893127,-0.0605183,0.01 39887,0.0375993,0.0010183,0.0529295,0.1046704,0.0488118,0.0323871,0.05 58206,0.1890099,0.3310827,0.044086,0.0168721,-0.1964772,0.901892,-0.31 90311,0.1843034,-0.327834,0.6582203,-0.0178322,-0.026615,0.0128162,0.0 516792,0.0423093,0.0465078,-0.0395182,0.0403933,-0.0061605,0.0396353,0 .0568052,-0.0521165,0.0292942,-0.1325501,0.1872515,-0.0142344,0.168080 9,-0.0520907,0.0200596,-0.0053839,0.0403841,0.0480731,-0.0628059,-0.09 24529,0.062573,-0.0929611,0.0374501,-0.0544222,-0.0209416,-0.0275574,- 0.0532562,0.110528,-0.0690778,-0.0395624,-0.0781948,0.02373,0.1185129, 0.0354543,-0.0130025,0.0591481,-0.0117498,-0.0062432,-0.0474221,-0.043 7305,-0.0084366,0.0703745,-0.0123966,0.0162904,0.0377333,-0.1646979,0. 1147423,-0.0008654,0.1543968,-0.0221228,0.0084514,-0.0452573,-0.096280 8,-0.0247655,0.0669093,-0.0364744,-0.0794378,-0.0512571,-0.0666181,-0. 1941466,0.0262313,0.1132039,-0.0578398,0.0515213,-0.010427,0.0784859,- 0.0315498,0.0217616,0.0887493,-0.0157321,-0.0942864,0.0293739,0.051525 6,0.0357178,-0.0643298,0.0463901,0.052279,0.0625825,-0.0359633,0.01787 63,0.0030813,-0.1176705,0.1531982,-0.0444483,0.1335513,-0.0498091,-0.1 967007,-0.0177628,0.0291694,-0.0239141,0.0836736,-0.0233113,0.1025594, -0.0130519,0.0073656,0.0393184,0.0645556,0.0320943,0.0074314,-0.112621 ,-0.1665896,-0.0166471,-0.1048689,-0.0335355,0.4803115,0.1106128,0.548 2493,0.2399208,0.0001926,0.0177913,0.482036,0.0614513,0.5139064,0.1343 563,0.0160451,-0.0094393,-0.0089149,0.2099334,-0.0226404,-0.0081667,-0 .062529,0.2046637,0.0581026,-0.0605508,-0.2192396,0.0375069,-0.0475288 ,0.1731428,0.143446,0.0652234,0.1671807,0.0372061,0.0179222,0.0100031, 0.0150897,0.1969397,-0.0363686,-0.0363874,-0.033928,0.1510143,0.159398 4,0.0129805,0.2269672,-0.1547891,-0.0608842,0.0112195,-0.1317246,0.077 0703,-0.1340101,0.1262133,-0.0037741,-0.0485346,0.0189713,0.1904219,-0 .058938,-0.0084273,-0.0522841,0.0926403,0.9331682,0.0561258,0.459131,0 .0447709,0.4092985,-0.0673149,0.2734752,-0.0604274,0.5696119,-0.024326 3,0.0308802,-0.0234911,0.0182534,0.1027465,-0.0018428,0.0672968,-0.006 7271,-0.0086693,-0.1168374,0.0000285,-0.0950647,-0.0254655,0.079937,-0 .0195911,-0.1403962,-0.0029942,0.011702,0.0617143,0.0155818,0.0264492, 0.0042086,0.046902,0.0306848,0.0473814,0.0258443,-0.0528836,0.0536153, -0.0811509,0.0129149,-0.0086447,-0.1845317,-0.0563174,0.0179979,-0.042 0468,0.0303225,0.0302182,-0.04376,-0.0377075,-0.0231453,0.1159854,0.04 60288,-0.0273408,0.0573102,0.0229199,-0.1342831,-0.0047126,-0.1407763, -0.0214765,0.0716921,0.0144489,-0.100393,0.0122739,-0.0086384,0.070888 5,-0.0623557,0.0085103,-0.0455647,-0.1831951,0.0144266,-0.0107846,-0.0 754403,0.0228727,-0.0464898,0.0566822,0.1457833,0.0893299,0.0057528,-0 .0570819,0.0955914,-0.0051904,-0.0382527,0.051627,0.0180308,-0.0867167 ,-0.0299052,-0.0218733,0.0046256,-0.0256081,0.0350619,0.0415254,-0.155 0863,-0.0403558,-0.1381778,-0.0057692,0.0565108,-0.0117097,-0.1079636, -0.0195255,0.0175604,-0.047466,0.0755335,0.1504378,0.0353755,-0.005694 6,-0.0307486,0.102632,-0.0785303,-0.0465866,0.0783409,-0.0084994,-0.02 76569,-0.0013474,-0.035783,0.0511254,0.0030049,0.072486,0.0021582,-0.3 542113,-0.0885023,-0.0434692,-0.1221234,-0.4195487,0.0208448,-0.055970 5,0.0131702,-0.4180752,-0.1205181,0.0236983,0.0094083,-0.0317289,-0.07 1655,-0.1533563,0.0735826,-0.0855115,0.1788829,0.1137862,-0.0072259,-0 .0193155,-0.0125273,0.0500469,0.1247291,-0.009124,0.1347656,-0.1364917 ,-0.0294342,0.0648716,0.1223886,0.0756983,-0.0827468,0.0300226,0.13102 08,0.0524818,0.0206867,-0.0031693,-0.0984302,-0.1263341,-0.0998551,0.0 626564,-0.0333992,-0.1377598,-0.0440044,-0.0368928,-0.0464287,0.114652 ,0.003195,0.113564,-0.0021786,-0.0440594,0.0041761,-0.0541907,-0.06311 51,0.0150538,-0.1526435,0.0072895,-0.1555369,-0.0459524,0.0511645,0.00 77866,0.0521448,0.0749941,-0.1335367,0.0142885,0.0254271,0.0242904,-0. 0573419,-0.1069495,0.0138503,-0.1157078,0.0936575,0.104674,-0.0393504, -0.0244054,-0.0533565,0.0260913,0.1249552,-0.0099053,0.137472,-0.11027 32,-0.0293853,0.0345043,0.1713397,0.0609338,-0.103814,0.0513472,0.1041 094,-0.0454006,0.0806009,0.0064024,-0.0420577,-0.1381502,-0.0381417,0. 1146218,-0.0305729,-0.1509729,-0.0333202,-0.0642642\Polar=714.8210178, 47.4159942,698.0319112,14.3317484,13.6368642,660.1074346\Quadrupole=-1 1.348741,-14.3794341,25.7281751,-18.7068552,10.7956343,-4.8029151\PG=C 01 [X(C27H39B1N6Ni1S4)]\NImag=0\\0.23128714,0.01847927,0.19419393,-0.0 0995639,0.04724938,0.11842847,-0.01917117,0.00243519,0.00878732,0.1392 8971,0.00179517,-0.02983571,-0.01747344,0.04973553,0.09438477,0.006959 15,-0.01616590,-0.03861979,-0.03086810,0.00773395,0.06346170,-0.009963 53,-0.00677810,-0.00630423,-0.08167084,-0.05904342,0.02151373,0.149030 85,-0.00416814,-0.00497524,-0.00089732,-0.05286171,-0.05553441,0.01988 449,0.00009083,0.16721208,-0.00598377,-0.00381161,0.00511362,0.0283159 3,0.02177670,-0.01980301,-0.01442936,-0.01536511,0.03288393,-0.0046194 8,-0.00831396,-0.00733672,-0.03754759,0.00158819,0.00525045,-0.0570208 2,0.05557780,-0.01638359,0.13403519,-0.01263255,-0.00649548,0.00151503 ,0.01051037,0.00348328,-0.00829694,0.06170065,-0.07649959,0.01263898,- 0.03531427,0.12490301,-0.00954582,-0.00066123,0.00043731,0.00328564,-0 .00832269,0.00518589,-0.00877439,0.01632435,-0.01905430,0.04906260,0.0 3756089,0.08659281,-0.04081666,0.00843041,0.00806649,0.00071143,0.0054 6101,0.00160455,-0.00028495,-0.00023505,0.00755877,-0.03352880,-0.0235 3094,-0.03556613,0.09119646,0.00837673,-0.01443277,-0.01078116,-0.0019 1769,0.00140825,0.00125129,0.00488498,-0.02906073,-0.01389646,-0.01530 160,-0.04359072,-0.04650951,0.01058770,0.08508943,0.00997154,-0.007096 02,-0.02164908,-0.00067382,-0.00035635,-0.00149958,0.01064816,-0.01781 365,0.00338555,-0.03387850,-0.04391047,-0.06891565,0.02088329,0.072269 03,0.09392785,0.00279323,-0.01021958,-0.00237225,-0.00011258,0.0000472 1,0.00025948,-0.00013505,-0.00025283,-0.00019537,-0.00020547,-0.000430 38,-0.00027373,0.00049506,0.00050563,0.00019538,0.31367260,-0.00731871 ,-0.01619455,0.00635595,0.00055952,-0.00016073,-0.00156835,0.00002763, 0.00028032,-0.00004897,-0.00036039,-0.00016187,-0.00068955,0.00038747, 0.00112387,0.00134667,-0.01456989,0.58339701,-0.00126656,0.00428062,0. 00563274,-0.00014779,0.00002871,-0.00047858,0.00014198,0.00025379,0.00 024026,0.00005815,-0.00006535,-0.00014537,0.00027943,-0.00005465,0.000 39671,-0.25551593,0.03495611,0.49497312,0.00154030,0.00222050,0.001215 89,-0.00021800,-0.00040652,-0.00041087,-0.00007246,-0.00056985,-0.0002 7307,0.00036942,-0.00012890,0.00062102,0.00028825,0.00025215,-0.001116 94,-0.02339854,-0.01613906,0.05137986,0.26374685,0.00893406,0.00058189 ,-0.00759182,-0.00050445,-0.00296169,-0.00074743,-0.00027214,-0.000799 63,-0.00108250,0.00019906,0.00035734,0.00072212,0.00051230,0.00111340, -0.00001141,0.00728544,0.00256870,-0.02127096,0.01526191,0.59874651,0. 00017934,-0.00862470,-0.00311103,0.00008071,0.00075812,0.00055739,0.00 004715,0.00007644,0.00002716,-0.00014054,-0.00031406,0.00015332,0.0003 8843,-0.00032523,-0.00051676,0.05092295,0.02056316,-0.07663510,-0.2341 5683,-0.00529323,0.59713061,-0.01056557,-0.01102474,0.00914373,0.00089 944,0.00009364,-0.00047168,0.00088690,-0.00008690,0.00002673,-0.000532 99,0.00077572,0.00053775,-0.00217780,0.00040271,-0.00131065,-0.0169241 0,0.02317945,0.00227829,-0.00113968,0.00165036,-0.00007789,0.60321356, -0.01190116,0.00279165,0.00246544,0.00042558,0.00061188,0.00037757,0.0 0002837,-0.00003384,-0.00029101,-0.00027295,-0.00004993,-0.00002118,0. 00037192,-0.00014388,0.00006939,0.02096601,-0.01333226,-0.00566924,0.0 0062518,0.00019027,-0.00085372,-0.08250418,0.54832323,0.00572398,0.001 76153,0.00166408,0.00029025,0.00048901,0.00047659,0.00012812,0.0002037 4,0.00012044,-0.00012952,0.00012095,0.00001115,0.00005170,-0.00040233, -0.00017562,0.00947051,-0.01268556,0.00336009,0.00036572,-0.00081162,0 .00014984,-0.04560872,-0.22459505,0.27199690,-0.00530954,0.01122276,-0 .00454504,0.00023161,0.00082556,-0.00015927,-0.00032220,0.00039826,-0. 00008332,-0.00041417,-0.00078894,0.00030588,-0.00232283,-0.00025534,0. 00069911,-0.00062950,0.00166827,-0.00017744,-0.00010388,0.00072631,0.0 0061358,-0.00040008,0.03757855,-0.02064580,0.59419967,0.00747282,0.000 66966,0.00040907,-0.00010301,0.00021215,0.00005603,-0.00019943,0.00063 279,-0.00007074,-0.00036299,-0.00031802,0.00014080,-0.00104522,0.00003 135,-0.00009385,0.00110333,-0.00057828,-0.00032960,0.00027400,-0.00033 424,-0.00040687,-0.00274003,-0.07942167,0.05265529,-0.05419217,0.57399 747,-0.00448078,-0.00218181,0.00177140,-0.00075470,0.00001448,0.001795 66,-0.00016684,0.00013300,-0.00031460,-0.00022198,0.00023869,-0.000018 99,0.00111067,-0.00007092,-0.00045953,-0.00052585,-0.00094545,0.000297 62,-0.00014337,0.00030925,0.00004628,0.00434482,0.04316765,-0.01892426 ,-0.05062235,-0.25841485,0.31325320,0.00086944,-0.00113368,0.00173477, -0.00057532,-0.00024658,-0.00004471,-0.00027403,0.00000720,0.00032703, 0.00010949,-0.00023304,0.00002823,0.00041126,-0.00004449,-0.00000082,0 .00501341,0.00561915,0.01396864,-0.00062488,0.00049143,0.00062138,-0.0 1801971,0.00708769,-0.02355083,-0.00211623,0.00190161,-0.00034463,0.70 264639,-0.00041433,0.00048929,0.00115849,-0.00127644,-0.00223149,0.000 07673,0.00067266,-0.00039233,0.00018359,-0.00002797,0.00021363,-0.0000 6932,-0.00025591,-0.00017376,0.00010658,-0.00007226,-0.00331434,-0.013 41056,0.00085722,-0.00063644,-0.00106534,0.01406795,0.00038792,0.01402 818,0.00119367,-0.00037521,0.00007583,-0.04436456,0.23659105,0.0010361 7,0.00120334,-0.00157053,0.00098784,0.00073276,0.00049330,-0.00005363, 0.00056148,-0.00002973,0.00009214,0.00001203,0.00010353,0.00012703,-0. 00016290,-0.00000032,-0.00014355,-0.01351435,-0.02741174,0.00141952,-0 .00156366,-0.00179477,-0.01937590,0.00624270,-0.01498560,-0.00125978,0 .00081740,-0.00039788,0.09237569,0.18058071,0.58337622,-0.00006766,-0. 00012346,0.00002875,-0.00019821,-0.00008601,0.00054156,-0.00002932,0.0 0004526,0.00010743,0.00007917,-0.00011305,-0.00001110,0.00017788,-0.00 013890,-0.00019423,0.00107596,-0.00001603,-0.00000424,0.00014490,-0.00 004299,-0.00031171,-0.00157452,0.00078092,-0.00324423,-0.00035857,0.00 087845,-0.00028440,-0.06445349,0.00159913,-0.02686079,0.69542072,0.000 31750,-0.00015232,0.00026225,0.00086755,-0.00169594,0.00131264,0.00044 853,0.00033706,-0.00000519,-0.00022737,0.00021994,-0.00018161,-0.00007 825,-0.00014250,0.00009488,0.00005336,0.00004607,-0.00089635,0.0002184 4,-0.00004878,-0.00022273,-0.00123105,0.00070017,-0.00123620,-0.000129 70,0.00026422,-0.00014073,-0.02048235,0.00411241,-0.02398371,-0.046858 50,0.25173880,0.00025244,0.00001607,0.00005072,-0.00023027,0.00023898, -0.00130179,0.00000196,0.00020908,0.00000174,0.00005090,-0.00000445,0. 00020522,-0.00018644,-0.00015959,0.00032443,0.00029846,-0.00059001,-0. 00139502,0.00039218,-0.00023264,-0.00062432,-0.00219435,0.00162849,-0. 00265640,-0.00060480,0.00073230,-0.00042307,-0.07286536,-0.01542604,-0 .05247080,0.09473268,0.20190098,0.64722853,-0.00297088,-0.00043451,0.0 0123841,0.00060672,0.00097137,0.00056016,-0.00013171,0.00031824,-0.000 10955,0.00000877,0.00019955,0.00008452,-0.00038880,-0.00006651,-0.0006 5850,-0.07846295,0.01426450,0.04759974,0.00547888,-0.00336975,-0.00517 495,-0.08221472,0.02350463,-0.00570070,0.00238171,-0.01085473,0.006430 02,-0.07304534,-0.00966053,-0.02447147,-0.00162034,0.00301487,0.004831 20,0.33768140,0.00170248,-0.00195804,-0.00065522,-0.00044788,-0.000146 32,-0.00077168,-0.00016026,0.00024404,0.00021623,0.00062145,-0.0001927 2,-0.00016746,0.00094329,0.00008287,0.00012453,0.00827567,-0.07244451, -0.01265588,-0.00484604,-0.00190046,0.00911995,0.03080326,-0.10241147, 0.03093162,-0.00640734,0.00610084,-0.00045701,-0.01125307,-0.04887065, -0.02378615,0.00428201,0.00268115,0.00197576,0.02290816,0.35211665,-0. 00195843,-0.00227243,-0.00145881,0.00088991,0.00013055,-0.00024394,-0. 00070121,-0.00030872,-0.00087956,-0.00036545,-0.00047215,0.00008605,-0 .00007545,0.00101853,-0.00029237,0.04076320,-0.01772329,-0.08606452,-0 .00266051,0.00540786,0.00576374,-0.00849557,0.02935244,-0.05210557,0.0 0358338,-0.00013522,0.00108328,-0.01968235,-0.02012899,-0.09050061,0.0 0900958,0.00371536,0.01334716,-0.02361460,-0.01385417,0.32145317,-0.04 229526,-0.00379785,-0.00267922,0.00289550,0.00013857,-0.00052330,0.000 54743,0.00147967,0.00161042,-0.00130961,-0.00060551,-0.00083237,-0.002 00962,-0.00772824,-0.00355290,-0.11237131,-0.06055164,0.05789888,-0.08 890824,0.04543803,0.07345540,0.00322812,-0.00301272,-0.00051139,0.0014 5745,-0.00032297,-0.00095206,0.00092486,-0.00178955,-0.00337594,-0.000 09515,-0.00044693,-0.00067683,-0.01531226,-0.00267248,0.01500316,0.244 69713,-0.00639403,-0.07844105,-0.01903769,-0.00000289,-0.00245452,-0.0 0564832,-0.00075579,0.00143590,0.00119716,0.00157857,-0.00014547,-0.00 050554,-0.00190451,-0.00354529,-0.00031916,-0.03802590,-0.18189210,0.0 6172831,0.03465916,-0.18412505,-0.06734241,0.00044691,-0.00663446,0.00 188443,-0.00257299,0.00007374,0.00106547,0.00174702,-0.00267309,-0.003 00330,-0.00002135,-0.00047887,-0.00064457,-0.00996397,0.01904688,0.009 10327,0.01431967,0.57150970,0.00025488,-0.01551416,-0.03085064,-0.0012 3202,-0.00830315,0.00088551,-0.00053653,-0.00227407,-0.00209271,0.0007 7477,0.00042235,0.00134369,0.00002519,0.00013717,-0.00039496,0.0716947 1,0.09320172,-0.15953953,0.06147220,-0.09475875,-0.18633666,-0.0010832 6,0.00357800,0.00116100,-0.00029535,-0.00037905,0.00022423,-0.00038441 ,0.00135188,0.00289408,0.00009098,0.00038367,0.00089048,0.01167375,0.0 0372256,-0.02192845,-0.16480474,0.03030428,0.40351988,0.00073267,0.000 36223,0.00158980,-0.00010601,0.00002668,-0.00020440,0.00009163,0.00004 517,0.00003062,0.00012818,0.00016463,-0.00025189,0.00000560,0.00026751 ,0.00057345,-0.07930521,0.02657106,0.03558882,-0.00456321,-0.03401488, 0.02688172,-0.00288422,0.00157855,0.00132927,-0.00022876,0.00028505,0. 00018294,0.00020853,-0.00052910,-0.00117957,0.00009538,-0.00002085,-0. 00012087,-0.00365734,0.01313580,0.00217708,0.01003200,-0.00628423,0.00 537133,0.32359136,-0.00135664,-0.00237562,0.00056212,0.00011527,-0.000 33729,-0.00051619,-0.00021410,-0.00011982,-0.00021606,-0.00029739,-0.0 0043041,0.00012862,0.00032450,0.00044208,-0.00034479,0.02900040,-0.251 07449,-0.04797322,-0.01044663,-0.03371432,0.01783271,-0.00312360,0.004 44111,0.00122982,-0.00042268,0.00089491,-0.00020319,-0.00140584,0.0019 5933,0.00429353,0.00015141,0.00046699,0.00098814,0.01336593,-0.0074487 1,-0.01534187,-0.02714109,-0.07223611,0.04601580,0.08792835,0.68736115 ,0.00119478,-0.00037558,-0.00189233,-0.00009576,0.00002721,0.00028557, -0.00005101,0.00007150,-0.00001736,-0.00020256,-0.00020014,0.00001219, -0.00027745,0.00002338,0.00004874,0.03883720,-0.05207105,-0.10643933,0 .02754306,0.06245559,-0.02964685,-0.00014629,0.00180702,-0.00026177,-0 .00037626,0.00016075,0.00006953,0.00107658,-0.00015330,-0.00127077,-0. 00010946,0.00012634,0.00012527,0.00192535,-0.01813234,-0.00742010,0.00 688788,0.00296280,0.00879612,-0.32556221,-0.12894189,0.62220959,0.0009 2396,0.00032303,0.00016355,-0.00004564,0.00006011,0.00001623,0.0000131 4,-0.00000910,0.00002181,0.00004411,0.00005051,0.00002821,-0.00017257, -0.00006191,-0.00001401,0.00061949,0.00465909,-0.00684596,0.00296578,- 0.00016296,0.00570956,-0.00010496,-0.00018723,0.00005636,-0.00009447,- 0.00005713,0.00005882,0.00003474,-0.00019069,-0.00016181,-0.00004371,- 0.00000510,-0.00005697,-0.00030911,0.00005796,-0.00067133,0.00214562,0 .00206106,0.00214735,-0.07197498,-0.08467298,0.07220416,0.06928521,-0. 00041550,-0.00025043,0.00047388,0.00005518,-0.00008327,-0.00015225,-0. 00003559,-0.00000974,-0.00004251,-0.00005164,-0.00005911,-0.00002285,0 .00006539,0.00009872,0.00008527,-0.01108096,-0.01800218,0.01726699,0.0 0115761,0.00143479,-0.00232635,0.00018524,0.00004032,-0.00006927,0.000 06905,0.00003191,-0.00003422,0.00010408,-0.00000030,-0.00013568,0.0000 1739,0.00000995,0.00001541,-0.00115273,0.00005680,0.00120471,0.0021103 3,-0.00385529,-0.00408069,-0.08082773,-0.23676664,0.12193521,0.0878132 5,0.24933663,0.00023123,-0.00000189,0.00039433,0.00000489,0.00000170,- 0.00010437,-0.00001522,0.00000124,-0.00000272,-0.00000045,-0.00001245, 0.00001155,-0.00005268,0.00001698,0.00003145,-0.00735087,-0.01122387,0 .00767915,0.00518332,-0.00021655,-0.00258877,-0.00003896,0.00012581,0. 00002223,-0.00000177,0.00004199,-0.00001707,0.00009816,-0.00001693,-0. 00002414,0.00002231,0.00001500,-0.00001154,-0.00047865,0.00001386,-0.0 0011200,0.00262985,-0.00301446,-0.00035824,0.07001673,0.12711104,-0.13 179283,-0.07212662,-0.13118623,0.12955657,0.00022313,-0.00192141,0.000 59514,0.00011519,0.00049838,-0.00004956,-0.00000925,0.00020193,0.00015 878,-0.00018622,-0.00001740,-0.00002002,-0.00003183,0.00021770,-0.0000 6998,-0.00296493,0.03659555,0.03202287,-0.07054588,-0.01981416,0.03067 122,-0.00103555,0.00074139,0.00023769,-0.00022968,0.00018365,-0.000081 60,-0.00052742,0.00085887,0.00143539,0.00005987,0.00009673,0.00030877, 0.00381050,-0.00095138,-0.00276154,0.01168462,0.00322566,0.00839155,-0 .16949017,-0.01181589,0.17579828,-0.00046309,0.00271197,0.00134439,0.3 0110708,-0.00011286,-0.00052140,-0.00071130,0.00016540,-0.00058783,-0. 00026246,-0.00025599,0.00006907,-0.00021066,-0.00062266,-0.00057651,-0 .00009405,0.00003275,0.00021173,0.00055689,0.01044479,-0.03385622,-0.0 1442175,-0.02379462,-0.24794850,0.03492570,0.00117236,-0.00049942,-0.0 0059063,-0.00000712,-0.00018120,0.00004892,0.00013047,0.00026139,-0.00 036599,-0.00010167,0.00003807,-0.00014221,-0.00143034,-0.00594631,0.00 050217,0.03349222,-0.06316626,-0.05142743,-0.00941675,-0.08855551,0.00 767427,-0.01039510,0.00658885,0.01916790,-0.07321217,0.65498771,0.0030 5802,0.00195803,-0.00030251,-0.00013895,-0.00070963,-0.00016129,-0.000 01652,-0.00031168,-0.00028636,0.00020723,0.00033174,0.00021521,-0.0000 2662,0.00041675,0.00024962,0.03009732,-0.05789538,-0.03904003,0.029124 57,0.02195828,-0.10942727,0.00176114,-0.00169492,-0.00092975,0.0003587 6,-0.00044720,0.00024730,0.00065712,-0.00084944,-0.00178277,-0.0001519 6,-0.00012153,-0.00040665,-0.00471845,0.00097894,0.00736964,0.00440580 ,-0.01042363,0.00082039,0.18343877,0.01502388,-0.35182518,-0.00056892, -0.00375266,-0.00199513,-0.32835279,0.12869965,0.67057658,0.00103031,- 0.00013841,0.00052798,-0.00002702,0.00004864,-0.00009471,-0.00001318,0 .00002014,-0.00001333,-0.00000828,0.00000302,0.00003569,-0.00014324,0. 00003639,-0.00000362,0.00279836,-0.00011609,0.00517207,0.00028649,-0.0 0736354,-0.00727371,0.00030095,-0.00022335,-0.00018067,-0.00004953,0.0 0000091,0.00000979,-0.00028375,0.00017368,0.00046742,0.00001483,0.0000 0298,0.00004751,0.00137220,0.00020736,0.00053682,0.00115033,-0.0014952 0,0.00180882,-0.00169043,0.01209677,0.00208593,-0.00199841,-0.00028884 ,-0.00138736,-0.06666263,0.07938887,0.07698836,0.06501927,0.00053996,0 .00045688,-0.00034229,-0.00002782,-0.00032244,-0.00006702,-0.00006357, -0.00010067,-0.00013150,-0.00003114,-0.00005369,0.00004335,0.00011570, 0.00019485,0.00009351,-0.00193421,0.00204385,0.00265995,0.01128129,-0. 01665265,-0.01950149,-0.00001620,0.00018520,0.00008671,0.00001221,0.00 001121,0.00003110,-0.00005684,0.00006652,0.00008121,0.00000521,0.00001 584,0.00001594,0.00031202,0.00022737,-0.00025622,-0.00238511,-0.004886 59,0.00285810,-0.00221981,0.00770922,0.00417498,0.00036378,-0.00017469 ,-0.00053562,0.07579797,-0.21725769,-0.12910363,-0.08193619,0.22706786 ,0.00028512,-0.00021033,0.00052931,-0.00000277,0.00018279,0.00000900,0 .00002580,0.00006404,0.00004798,0.00000455,0.00000305,-0.00001874,-0.0 0011910,-0.00004927,-0.00003710,0.00604062,-0.00096690,-0.00301666,-0. 00625391,0.00823990,0.00745600,0.00051655,-0.00041995,-0.00021615,0.00 000229,-0.00005392,0.00000211,0.00000559,-0.00005033,-0.00006134,-0.00 002814,-0.00002853,-0.00004883,-0.00040498,-0.00034135,0.00129754,0.00 173422,0.00346903,-0.00029852,0.00006504,-0.01790870,-0.00175273,-0.00 123369,0.00057943,-0.00069161,0.07886896,-0.13524992,-0.15710694,-0.07 940184,0.14107926,0.15966756,-0.00044314,-0.00048089,-0.00097318,0.000 08633,-0.00043854,-0.00004459,-0.00014854,0.00006561,-0.00009760,-0.00 046470,-0.00025777,0.00009370,0.00038437,0.00068579,0.00008995,0.00577 231,0.00094858,0.00247685,-0.06994195,-0.00634660,0.02419862,0.0005216 6,-0.00021932,-0.00021234,0.00016806,-0.00014449,0.00007694,-0.0002492 2,-0.00001022,-0.00006912,-0.00005994,-0.00001672,-0.00013425,0.000387 42,0.00066636,0.00217670,-0.01473294,0.00300132,0.00858860,0.00236017, 0.00138294,-0.00107568,0.00159044,-0.00010598,0.00060405,-0.00534656,- 0.00789227,0.00090180,-0.00060620,0.00072720,-0.00033409,0.48905799,-0 .00003622,-0.00082648,-0.00047980,0.00005836,-0.00019404,-0.00012648,- 0.00006421,0.00006933,-0.00016001,-0.00009325,-0.00051755,0.00029814,0 .00057192,0.00058830,0.00013884,0.00738132,-0.00141907,-0.00921349,-0. 00366001,-0.10808616,0.00802002,0.00016895,-0.00034394,-0.00003952,0.0 0007805,-0.00015244,0.00008511,0.00013029,-0.00026795,-0.00041340,-0.0 0006735,-0.00005540,-0.00015959,-0.00125087,0.00209006,0.00165435,0.00 129738,0.01838602,-0.00479268,-0.00023872,-0.00861769,-0.00056053,-0.0 0091602,0.00063881,0.00084992,-0.01345162,-0.00596000,0.02937118,0.000 36129,0.00025138,-0.00097967,-0.01456294,0.52396981,-0.00105108,0.0006 1792,0.00165837,-0.00007367,0.00075575,0.00020840,0.00018300,0.0003605 0,0.00043283,0.00020739,0.00041739,-0.00033559,-0.00031180,-0.00062742 ,-0.00059831,-0.00214844,-0.00322758,0.00776421,0.03718732,0.01833433, -0.12890697,-0.00068240,0.00041685,0.00026892,-0.00027403,0.00029969,- 0.00018888,-0.00025246,0.00038342,0.00086279,0.00012294,0.00006657,0.0 0028910,0.00247436,-0.00122608,-0.00204128,0.00698103,-0.00530575,-0.0 2430251,-0.00282902,-0.00363562,0.00476256,-0.00007606,0.00017489,0.00 121990,0.00066308,0.01803220,-0.00708136,-0.00016701,-0.00186541,0.000 29107,0.01401353,0.00493134,0.43666720,-0.00077824,0.00019542,-0.00000 914,0.00001488,-0.00004372,-0.00016999,-0.00002945,0.00027032,0.000077 88,0.00010686,-0.00021907,-0.00029058,0.00040915,-0.00030322,-0.000600 53,-0.00016645,-0.00033432,0.00017742,0.00094849,-0.01552886,0.0046551 5,-0.00011589,0.00004941,0.00000306,-0.00006227,0.00008373,0.00000356, -0.00001606,0.00000414,0.00012017,0.00001474,0.00000239,0.00004258,0.0 0027927,-0.00011703,-0.00035983,0.00027833,-0.00172722,0.00051681,-0.0 0021080,-0.00117405,0.00069462,-0.00028241,0.00003671,0.00017177,-0.00 042886,0.00127764,0.00276910,-0.00007485,0.00002980,-0.00023784,-0.078 27241,0.03001806,-0.00665785,0.56265638,-0.00036494,-0.00000282,-0.000 25178,-0.00002750,-0.00003635,-0.00014418,-0.00003915,0.00016933,-0.00 018253,0.00030429,-0.00061941,0.00067045,0.00077270,0.00121694,0.00068 436,0.00074409,0.00006539,-0.00116047,-0.00082777,-0.01250328,0.007821 25,-0.00000505,-0.00004922,-0.00003089,-0.00004279,0.00000808,-0.00001 284,0.00000358,-0.00005193,-0.00003957,-0.00000108,-0.00001306,-0.0000 1584,-0.00015794,0.00029172,0.00021008,-0.00058249,0.00139981,0.001060 88,0.00033845,-0.00041115,-0.00040803,-0.00000682,-0.00004289,-0.00008 268,0.00036113,0.00003737,0.00067576,-0.00005786,0.00009444,-0.0000818 0,0.02325422,-0.18477396,0.01903513,0.02723971,0.49220742,0.00039645,- 0.00005414,-0.00222165,-0.00001846,-0.00008121,0.00014132,-0.00001994, -0.00013484,0.00000323,-0.00008607,0.00026077,0.00003354,-0.00072618,- 0.00056500,-0.00070232,-0.00054014,0.00055017,-0.00003945,-0.00251574, 0.03925936,-0.01328814,0.00020520,-0.00010095,-0.00007382,0.00005607,- 0.00003112,0.00003392,0.00000921,-0.00003347,-0.00013024,-0.00002149,- 0.00000972,-0.00004830,-0.00034025,0.00008352,0.00042935,-0.00029701,0 .00276772,-0.00087754,0.00072659,0.00231221,-0.00069936,0.00062702,-0. 00007187,-0.00021021,0.00098552,-0.00229731,-0.00522192,-0.00011520,0. 00012725,-0.00009659,-0.00378846,0.01350290,-0.07529177,-0.00331669,0. 03592511,0.57019711,0.00009512,-0.00010883,0.00018629,0.00001993,0.000 05970,0.00000592,0.00000338,-0.00000668,0.00005750,-0.00002852,0.00013 182,-0.00012176,-0.00019772,-0.00019135,-0.00006605,0.00017689,0.00004 081,0.00002086,0.00003268,0.00195520,-0.00016860,-0.00003796,0.0000046 7,0.00002754,-0.00000340,-0.00000043,-0.00002085,0.00000226,0.00000184 ,0.00002131,0.00000589,0.00000081,0.00000912,0.00003977,0.00001254,-0. 00005380,0.00006455,-0.00009742,0.00042155,0.00001428,-0.00001546,-0.0 0003289,-0.00004688,-0.00000888,-0.00010318,0.00047086,0.00001037,-0.0 0024122,0.00000318,-0.00003117,0.00000363,0.00022513,0.00184046,-0.007 03491,-0.07673557,-0.02024441,0.08383899,0.07978153,0.00020665,0.00003 810,-0.00003685,-0.00002470,0.00005090,0.00009412,0.00003516,-0.000122 57,0.00003477,-0.00005966,0.00024300,-0.00012143,-0.00042206,-0.000247 56,-0.00028029,-0.00025343,0.00011458,0.00051857,0.00108554,-0.0080534 1,0.00150113,0.00001694,0.00006734,-0.00000299,0.00002079,0.00001305,0 .00000428,-0.00001699,0.00005211,0.00002751,0.00000043,0.00001063,0.00 001099,0.00015509,-0.00021770,-0.00019190,0.00057295,-0.00098557,-0.00 178806,-0.00023584,-0.00076724,0.00039918,-0.00024582,0.00008853,0.000 09243,-0.00016744,0.00127366,0.00176553,0.00003996,-0.00001588,-0.0000 2991,-0.01201077,-0.00638789,0.02833817,-0.01825468,-0.05615341,0.0486 2018,0.02060315,0.06477211,0.00039029,-0.00008648,-0.00039744,0.000001 68,-0.00002560,0.00006352,-0.00000216,-0.00018819,-0.00000590,-0.00011 616,0.00023090,-0.00016193,-0.00039864,-0.00019819,-0.00024027,0.00014 489,0.00035805,-0.00034720,-0.00034172,0.00135920,0.00025467,0.0001251 2,0.00000515,-0.00005158,0.00007347,-0.00004617,0.00003506,0.00000209, -0.00000160,-0.00010450,-0.00002409,0.00000070,-0.00003816,-0.00021978 ,0.00003568,0.00031143,-0.00024760,0.00042283,0.00047931,0.00020299,0. 00040988,-0.00032101,0.00006109,0.00001286,-0.00001759,-0.00002756,-0. 00096421,-0.00026789,-0.00000627,0.00008451,0.00002292,0.00330737,-0.0 0152871,-0.00837671,0.08381289,0.05377778,-0.26480645,-0.09205726,-0.0 5712304,0.28739196,0.00044997,-0.00007215,0.00106412,0.00000418,0.0000 6328,0.00001495,0.00003956,-0.00011697,0.00004220,-0.00032742,0.000236 87,-0.00013168,-0.00128321,-0.00033008,-0.00221180,0.00001979,0.000253 63,-0.00007791,0.00001412,-0.00058104,-0.00009550,0.00011950,0.0000443 9,-0.00007869,0.00003018,-0.00002795,0.00003385,-0.00000815,0.00002586 ,-0.00008952,-0.00002139,0.00000235,-0.00003954,-0.00008849,-0.0000937 7,0.00017482,-0.00005587,-0.00048005,-0.00043910,0.00004318,0.00007926 ,-0.00004475,0.00000621,0.00003339,0.00001647,-0.00003725,0.00008688,0 .00001603,-0.00000806,0.00000944,0.00001905,0.00144356,0.00430832,0.00 720517,-0.09318616,-0.07074158,-0.07619389,0.00432365,0.00865268,0.008 50662,0.09853483,0.00024262,-0.00003716,0.00019419,0.00005101,0.000082 09,0.00009146,0.00004701,-0.00016072,0.00016382,-0.00016774,0.00049608 ,-0.00054074,-0.00102723,-0.00041228,-0.00057521,-0.00013280,0.0002527 2,0.00016784,0.00023771,0.00197227,-0.00062798,0.00003519,0.00003134,- 0.00001373,0.00003700,-0.00001409,0.00001338,0.00000122,0.00001570,-0. 00002247,-0.00000657,0.00000371,-0.00001136,-0.00003083,-0.00006304,0. 00004378,-0.00010469,-0.00035846,0.00034953,0.00007226,0.00019230,-0.0 0009526,-0.00000934,0.00003957,-0.00000968,0.00017163,-0.00001728,-0.0 0004160,-0.00001798,0.00010769,-0.00012029,-0.01414598,-0.01782292,-0. 02301274,-0.06961950,-0.15064564,-0.11009350,0.00406883,0.00502364,0.0 0678907,0.07539155,0.16437035,0.00084742,0.00001394,-0.00149756,-0.000 03363,-0.00004973,0.00010188,0.00007215,0.00006670,0.00013286,-0.00022 586,0.00021711,-0.00022433,-0.00225472,-0.00016225,-0.00421948,-0.0001 3794,-0.00001052,0.00010696,-0.00024523,-0.00128031,0.00053423,-0.0001 4148,-0.00003326,0.00003261,-0.00005007,0.00002835,-0.00002707,0.00000 511,-0.00002457,0.00006308,0.00001641,-0.00001239,0.00001314,0.0000930 7,0.00008635,-0.00010105,0.00060591,0.00061140,-0.00032345,-0.00001263 ,-0.00005214,-0.00000651,-0.00001921,-0.00000684,0.00000561,-0.0000156 3,-0.00010883,0.00001431,0.00000184,-0.00004594,0.00005138,0.00452700, 0.00592268,0.00484175,-0.07663696,-0.11244109,-0.16398434,-0.01253261, -0.01711119,-0.01576723,0.08254295,0.12177433,0.17895177,0.00013320,0. 00001014,0.00001018,0.00005147,0.00006654,0.00001524,-0.00003326,-0.00 004693,0.00006735,0.00003554,0.00012430,-0.00018449,-0.00020217,-0.000 18777,-0.00026817,0.00029239,0.00000817,-0.00020806,0.00027388,-0.0001 5034,-0.00012447,-0.00011749,-0.00005772,0.00006931,-0.00010194,-0.000 02447,-0.00014142,0.00001482,-0.00001018,0.00001423,0.00001081,-0.0000 0006,0.00001011,-0.00002047,0.00008211,-0.00002989,-0.00010961,0.00018 907,0.00083439,0.00004242,-0.00015922,-0.00015475,-0.00003450,-0.00002 687,-0.00006911,0.00008144,-0.00027229,0.00005329,-0.00000513,-0.00004 126,0.00001679,-0.00963024,-0.00087840,0.00094467,-0.30023703,0.031666 70,0.00021319,-0.00836849,0.00124100,-0.00245187,-0.01150890,0.0036952 4,0.00297185,0.32651175,-0.00010224,-0.00000139,0.00021231,0.00002657, -0.00000813,-0.00003382,-0.00001542,0.00001193,0.00006362,-0.00002399, 0.00007487,-0.00019032,-0.00006422,-0.00014774,-0.00025557,-0.00009794 ,-0.00008671,0.00013015,-0.00003973,0.00200627,-0.00158297,-0.00000889 ,-0.00003347,0.00001974,0.00000908,-0.00000421,0.00001241,0.00000374,- 0.00000563,0.00001250,0.00000264,0.00000032,0.00000405,0.00000169,0.00 002922,0.00000430,-0.00013864,0.00003921,0.00054767,0.00002666,0.00016 185,-0.00006417,0.00004587,-0.00000247,0.00001218,-0.00023347,-0.00027 122,-0.00021661,0.00005446,0.00004106,0.00000712,0.03321470,-0.0054167 0,-0.00135611,0.02979634,-0.04884323,-0.00036052,-0.00740585,-0.000379 95,-0.00054662,-0.01896710,0.00244192,0.00170995,-0.03843119,0.0578060 9,-0.00030337,-0.00008335,0.00004182,0.00000690,-0.00000771,-0.0000058 6,0.00000354,0.00002682,0.00006407,-0.00000336,0.00008349,-0.00027584, -0.00006914,-0.00022449,-0.00022120,0.00002767,-0.00008842,0.00004115, -0.00063955,-0.00050936,0.00088063,0.00002695,0.00000926,0.00002227,0. 00006650,-0.00000002,0.00001768,0.00001115,-0.00000432,0.00003104,0.00 000826,0.00000098,0.00001420,0.00001718,0.00002490,-0.00007084,-0.0001 4629,0.00009824,-0.00046653,-0.00008605,-0.00004248,0.00007967,-0.0000 0673,-0.00001129,0.00000864,0.00010209,0.00018099,0.00004279,-0.000003 34,-0.00002255,0.00000771,-0.00724214,0.00118482,-0.00264883,0.0013407 1,-0.00059945,-0.04353998,0.02840763,-0.00472868,0.00099290,-0.0201984 8,0.00405937,0.00011147,-0.00145442,0.00068077,0.04410624,-0.00001240, -0.00006488,-0.00003258,0.00001400,-0.00006062,-0.00002514,-0.00011136 ,0.00030598,0.00010128,-0.00034230,0.00001709,0.00028034,0.00069477,0. 00091962,0.00088054,0.00036819,0.00045300,0.00018099,-0.01756141,-0.00 052893,0.01384996,0.00002764,-0.00002263,-0.00001287,-0.00002060,-0.00 000072,0.00001674,-0.00003366,-0.00000171,0.00000855,-0.00000487,-0.00 000604,-0.00000848,0.00006514,0.00011133,0.00019912,-0.00082313,-0.000 65498,-0.00094372,0.00028501,0.00026921,-0.00057985,0.00005143,-0.0000 4331,-0.00007244,-0.00038095,-0.00019132,-0.00054891,0.00006508,0.0000 0625,0.00015746,-0.18427654,0.01800573,-0.00291172,-0.01186811,0.00833 016,-0.00317560,0.00019380,-0.00077589,0.00039970,0.00107794,-0.001668 59,0.00049643,0.00138615,-0.00008074,-0.00001337,0.47157563,-0.0000665 3,0.00014129,0.00014983,0.00000410,0.00003194,-0.00004170,0.00000296,0 .00019759,0.00013071,-0.00013445,0.00018509,-0.00007872,0.00026847,-0. 00033648,-0.00026305,-0.00069115,-0.00099748,0.00136337,-0.00969097,0. 00238792,0.00253139,-0.00006163,0.00004227,0.00000793,-0.00003476,0.00 003593,-0.00001202,-0.00004320,0.00005691,0.00010421,0.00000790,0.0000 0654,0.00002705,0.00031802,-0.00024853,-0.00021981,0.00028930,-0.00134 844,-0.00174108,-0.00026550,0.00039130,0.00065721,0.00010748,-0.000011 88,0.00015299,-0.00032998,0.00106294,0.00024581,-0.00015720,-0.0001042 7,-0.00006909,0.02248606,-0.07701343,-0.00038785,0.03541242,-0.0090128 0,0.00105179,0.00014851,0.00114099,-0.00063228,-0.00011099,0.00152819, -0.00026659,0.00276504,-0.00657100,0.00116928,0.02241981,0.56636405,0. 00001618,-0.00021547,-0.00014732,0.00001039,-0.00011832,-0.00003352,0. 00001405,-0.00013150,-0.00015247,0.00011868,0.00003809,0.00031606,-0.0 0015399,-0.00045770,-0.00046086,0.00066671,0.00116891,-0.00408774,0.04 007686,-0.00426095,-0.01569880,0.00013819,-0.00014642,-0.00003017,0.00 004258,-0.00006882,0.00004776,0.00013588,-0.00015947,-0.00031213,-0.00 003464,-0.00002712,-0.00008445,-0.00101699,0.00062651,0.00050661,0.001 98734,0.00436463,0.00326520,0.00064856,-0.00061279,-0.00116727,-0.0001 1975,0.00001032,-0.00019791,0.00076763,-0.00287531,0.00077397,-0.00000 431,0.00007475,-0.00018621,-0.00712600,0.00021422,-0.06908802,-0.00569 182,-0.00014785,0.00083033,-0.00040837,0.00019017,0.00007701,0.0006592 2,-0.00031216,0.00002373,-0.00086797,0.00154202,-0.00000100,0.01191795 ,0.00485627,0.57520032,-0.00006532,0.00011045,0.00011149,-0.00002083,0 .00008294,0.00003843,0.00004660,-0.00007138,-0.00000311,0.00014111,0.0 0004638,-0.00002164,-0.00015970,-0.00022797,-0.00024065,-0.00056170,-0 .00062898,0.00176663,-0.00800299,0.00205356,0.00295427,-0.00008645,0.0 0007712,0.00002796,-0.00002554,0.00004352,-0.00003041,-0.00005258,0.00 007514,0.00015551,0.00002089,0.00001414,0.00004581,0.00048206,-0.00033 082,-0.00036722,-0.00044544,-0.00199753,-0.00161643,-0.00037660,0.0002 2921,0.00072841,0.00000814,0.00000909,0.00008059,0.00010597,0.00158825 ,-0.00037896,0.00000811,-0.00007122,-0.00005764,-0.00808074,-0.0076249 2,0.02922539,0.00129186,-0.00084268,0.00046013,-0.00006840,0.00045483, -0.00047979,-0.00001436,0.00008488,-0.00004010,0.00027272,-0.00024279, -0.00030161,-0.07597524,-0.01748723,0.07975742,0.08385490,-0.00001695, -0.00000473,0.00000743,-0.00000144,0.00000928,0.00000899,0.00002992,-0 .00011462,-0.00005047,0.00013160,0.00001567,-0.00001868,-0.00019873,-0 .00022024,-0.00015363,-0.00016038,0.00038256,0.00016567,0.00125184,0.0 0068279,0.00010132,-0.00000670,0.00001778,0.00000447,0.00000763,0.0000 0369,-0.00000194,-0.00001470,0.00001595,0.00002638,0.00000107,0.000003 68,0.00000424,0.00008944,-0.00001763,-0.00004062,-0.00012474,0.0000128 1,0.00001113,0.00009846,0.00007011,-0.00050356,-0.00003582,-0.00000848 ,-0.00003010,0.00001480,-0.00011815,0.00006248,0.00017542,0.00013016,0 .00008945,0.00183779,-0.00117964,-0.00538668,0.00000351,0.00009541,-0. 00031495,0.00029566,-0.00006465,0.00017510,-0.00001491,-0.00002633,-0. 00007176,-0.00020920,0.00006265,-0.00000062,-0.01822391,-0.05499615,0. 04811608,0.01895547,0.05609386,-0.00000652,-0.00005421,-0.00012218,0.0 0001057,-0.00002153,0.00000995,0.00001462,-0.00019327,-0.00008781,0.00 013713,0.00002375,-0.00001482,-0.00016774,-0.00025967,-0.00023246,0.00 025376,0.00014475,-0.00047043,0.00124251,-0.00019554,0.00046835,0.0000 7337,-0.00001906,-0.00002965,0.00004228,-0.00002319,0.00001382,0.00001 428,-0.00002308,-0.00007349,-0.00001102,-0.00000277,-0.00002375,-0.000 20454,0.00009513,0.00021759,-0.00018865,0.00069664,0.00098147,0.000143 28,-0.00000030,-0.00031285,0.00000112,-0.00000834,-0.00003031,-0.00010 724,-0.00085324,0.00035296,-0.00003444,-0.00000071,-0.00001687,-0.0026 9967,0.00052844,-0.00275959,-0.00047560,0.00025954,-0.00001193,0.00009 392,-0.00030468,0.00014944,0.00007561,0.00004750,-0.00002504,0.0000267 5,-0.00013869,0.00024393,0.08317083,0.04826654,-0.26770204,-0.09077473 ,-0.05328461,0.28949645,-0.00000704,0.00000671,-0.00007249,0.00000729, -0.00001379,-0.00000919,0.00000519,-0.00003638,-0.00001146,0.00003938, -0.00001051,-0.00005228,0.00002608,-0.00009992,-0.00007927,0.00019573, -0.00018733,-0.00047823,0.00246579,0.00004948,-0.00165433,0.00003635,- 0.00004086,-0.00000735,0.00001831,-0.00001581,0.00000389,0.00001970,-0 .00002801,-0.00004819,-0.00000503,-0.00000368,-0.00001075,-0.00016422, 0.00007129,0.00013348,0.00008994,0.00021725,0.00044951,-0.00010563,-0. 00019759,0.00027868,-0.00001989,0.00000099,-0.00002192,-0.00038881,0.0 0002857,0.00036310,-0.00082552,-0.00044101,0.00021693,-0.00699343,0.03 291353,-0.00788124,-0.00694231,-0.00049491,0.00068154,0.00011055,-0.00 026386,-0.00011870,-0.00002424,-0.00012662,0.00006885,-0.00076105,0.00 228339,-0.00037080,-0.05381831,0.04304628,-0.00973419,0.00110558,-0.01 147614,0.00163194,0.06155934,-0.00001163,0.00001919,-0.00002223,0.0000 0896,0.00000637,-0.00000538,0.00001528,-0.00010623,-0.00001788,0.00005 845,0.00006189,-0.00012209,-0.00007608,-0.00023172,-0.00019584,0.00003 836,0.00039129,0.00008909,-0.00018604,0.00019436,0.00021903,0.00002153 ,0.00003291,-0.00001539,0.00002971,0.00000249,-0.00000294,-0.00001691, 0.00001857,0.00000227,-0.00000806,0.00000524,-0.00000321,0.00005540,-0 .00002891,0.00002500,-0.00017722,0.00000396,0.00010478,0.00003600,0.00 008510,-0.00039538,-0.00000559,-0.00000004,-0.00003585,-0.00045608,-0. 00021680,-0.00002326,-0.00035960,-0.00006009,0.00021180,-0.00118831,-0 .00797393,0.00145454,0.00236477,0.00143972,-0.00049146,-0.00021518,0.0 0023628,-0.00006913,-0.00014311,0.00020881,0.00002015,0.00030058,-0.00 060455,0.00021909,0.04575933,-0.28570057,0.05143499,0.00121915,-0.0047 0552,-0.00119498,-0.05111628,0.31045782,-0.00002223,0.00004070,0.00001 822,0.00000565,0.00001664,-0.00000137,0.00001927,-0.00003848,0.0000077 6,0.00004779,0.00003040,-0.00014292,-0.00005302,-0.00016002,-0.0000999 8,-0.00002559,-0.00001740,0.00011061,-0.00059265,-0.00082485,0.0005212 2,-0.00001631,0.00001442,0.00000750,0.00000596,0.00000442,-0.00000642, 0.00000013,0.00000859,0.00001058,-0.00000095,0.00000244,0.00000540,0.0 0002782,-0.00003619,-0.00005610,0.00001487,-0.00014831,-0.00014435,0.0 0000939,-0.00004005,0.00001051,-0.00000377,0.00000986,0.00001941,0.000 41026,0.00038204,-0.00019162,0.00037545,0.00006286,0.00007684,0.001689 22,-0.00148850,-0.00246514,-0.00005290,-0.00004442,0.00028021,-0.00003 153,-0.00033383,0.00029927,-0.00002685,0.00030394,0.00000618,0.0000358 6,0.00009157,0.00058410,-0.01088399,0.05122089,-0.05572570,-0.00665621 ,0.02772012,-0.00475011,0.01088244,-0.05715162,0.05701863,0.00000500,0 .00004485,-0.00008647,0.00000391,0.00003120,0.00002408,0.00004963,-0.0 0030378,-0.00008585,0.00030004,0.00011390,-0.00016128,-0.00050170,-0.0 0018721,0.00004132,-0.00013919,0.00013862,0.00009680,0.00270386,0.0004 6235,-0.00100379,0.00003136,0.00002774,-0.00001253,0.00004581,-0.00000 354,-0.00000102,0.00000029,0.00001244,-0.00001154,-0.00000383,0.000006 68,-0.00000226,-0.00002460,-0.00005325,0.00000760,-0.00001761,-0.00003 329,0.00027616,0.00003577,0.00005931,-0.00020229,-0.00002877,0.0000077 4,-0.00000255,0.00006762,-0.00022528,0.00023092,-0.00000111,0.00006723 ,-0.00002175,-0.01567420,-0.02005097,-0.02349495,0.00179696,-0.0016086 1,0.00011756,-0.00003067,0.00011297,0.00002511,-0.00002179,0.00074035, 0.00015601,0.00023474,-0.00012628,0.00033686,-0.10550043,-0.07293467,- 0.08286908,0.00522891,0.00796942,0.00843471,0.00234897,0.00457223,0.00 521542,0.11702025,0.00005640,-0.00002232,0.00015399,-0.00003458,0.0000 0800,0.00002366,0.00007952,-0.00011394,-0.00008124,0.00013148,-0.00015 588,-0.00007858,0.00006561,-0.00129184,-0.00206852,0.00001958,0.000060 11,0.00002596,-0.00007924,-0.00012021,0.00033778,-0.00001959,-0.000010 76,0.00001143,-0.00003085,-0.00000353,0.00000507,0.00000395,-0.0000003 9,0.00001602,0.00000947,-0.00000307,0.00000329,0.00002864,0.00002579,- 0.00003214,-0.00020883,0.00006543,0.00013298,-0.00000123,0.00001085,-0 .00005661,0.00000680,-0.00000284,0.00000252,-0.00012123,-0.00030423,-0 .00003005,0.00005982,0.00011294,-0.00005525,0.00357290,0.00209562,0.00 503324,-0.00006454,0.00100845,0.00047518,-0.00011809,0.00002429,0.0000 7270,-0.00013111,0.00009915,-0.00021382,-0.00016933,0.00000299,0.00003 354,-0.07485844,-0.13757566,-0.10401115,0.00453778,0.00389311,0.006414 21,-0.01441169,-0.01467367,-0.02019127,0.08013794,0.14558322,0.0000572 9,0.00011128,0.00014619,-0.00000794,0.00001938,-0.00000909,0.00005033, -0.00000544,0.00000938,-0.00001345,-0.00020572,-0.00032282,0.00035139, -0.00191262,-0.00223206,-0.00011513,-0.00009419,0.00008581,-0.00055805 ,0.00030199,0.00098160,-0.00003836,-0.00000158,0.00000655,-0.00002700, 0.00000014,-0.00000229,0.00000228,0.00000047,0.00001734,0.00000582,0.0 0000032,0.00000370,0.00003253,-0.00000772,-0.00004963,-0.00006293,-0.0 0013099,0.00003291,-0.00001842,0.00002536,0.00005688,0.00000130,-0.000 00628,0.00000346,-0.00006923,0.00016143,-0.00007687,-0.00003357,-0.000 04918,0.00003410,0.00254724,0.00176997,-0.00071506,0.00003318,-0.00000 446,-0.00006719,-0.00005440,-0.00007112,-0.00005601,-0.00023400,0.0002 6045,-0.00003877,0.00007367,0.00006973,0.00004647,-0.08561100,-0.10382 410,-0.16405366,-0.01422868,-0.01665777,-0.01578282,0.00478542,0.00615 674,0.00495211,0.09289689,0.11413859,0.17540817,-0.00009054,0.00019869 ,0.00003936,-0.00002824,0.00008667,0.00003997,0.00003969,0.00002106,0. 00002528,0.00013951,0.00002836,0.00001039,0.00003152,-0.00017231,-0.00 002877,-0.00207078,0.00006325,0.00167162,0.00361579,0.00835542,0.01223 887,-0.00017090,0.00009451,0.00006196,-0.00006993,0.00006024,-0.000043 41,-0.00001075,0.00005650,0.00014132,0.00002492,0.00001189,0.00005987, 0.00036251,-0.00046745,-0.00074641,0.00149238,-0.00268835,0.00028745,- 0.00004724,0.00045309,0.00047512,-0.00009707,-0.00001894,0.00000625,0. 00133475,0.00019363,0.00107102,-0.00004054,0.00047261,0.00026834,-0.09 495916,-0.02861800,-0.03774844,0.00273085,0.00204539,0.00459728,-0.000 16244,-0.00041941,-0.00014369,0.00019135,0.00257526,-0.00012159,0.0007 0912,0.00126126,0.00035187,-0.02599706,-0.02126371,-0.02549576,0.00126 137,-0.00025788,-0.00092297,0.00194199,-0.00073072,0.00000574,-0.00690 541,0.00113248,-0.00013633,0.55270116,-0.00003107,0.00017818,0.0002597 0,-0.00001406,0.00008838,0.00004103,0.00002562,0.00002381,0.00007689,0 .00000151,0.00017313,-0.00008805,-0.00015867,-0.00008950,-0.00016815,- 0.00170161,-0.00097251,0.00181931,0.00277365,0.00730703,0.00880616,-0. 00007282,0.00008269,0.00003621,-0.00003594,0.00004672,-0.00002915,0.00 000662,0.00006384,0.00010541,0.00001997,0.00001387,0.00004714,0.000214 44,-0.00051267,-0.00063970,0.00171937,-0.00268980,-0.00089892,-0.00018 658,0.00018426,0.00096675,-0.00017784,-0.00000243,-0.00004879,0.000315 40,0.00255785,0.00144371,0.00011379,-0.00042361,0.00074677,-0.02781447 ,-0.10794701,-0.04475041,-0.01553090,-0.03265054,-0.02424168,-0.000150 90,0.00071763,-0.00167532,0.00134927,-0.00626903,0.00104559,-0.0011998 9,0.00153127,-0.00049925,-0.00036726,0.00138503,0.00212029,-0.00007057 ,0.00014710,0.00005356,0.00136174,0.00071435,0.00080712,0.00188388,0.0 0028772,0.00024858,-0.02490122,0.55132551,-0.00002828,-0.00030093,-0.0 0020819,0.00002687,-0.00007338,-0.00003002,-0.00003643,0.00002918,-0.0 0004144,-0.00004920,-0.00010327,0.00010197,0.00009216,0.00009802,0.000 08763,0.00281562,-0.00034070,-0.00176817,-0.00536308,-0.01647108,-0.04 362943,0.00018448,-0.00017236,-0.00007968,0.00004541,-0.00005443,0.000 03254,-0.00003337,-0.00005369,-0.00008561,-0.00002426,-0.00001638,-0.0 0005713,-0.00014086,0.00050779,0.00092839,-0.00392516,0.00430785,-0.00 001863,-0.00069203,-0.00143674,-0.00011967,-0.00005091,0.00007497,0.00 007627,-0.00145792,0.00050158,-0.00317388,0.00058226,-0.00035857,-0.00 194627,-0.03305423,-0.03794872,-0.11527843,0.00111612,-0.00532062,0.00 221907,0.00016650,0.00137673,-0.00019016,-0.00005884,0.00239046,-0.000 26519,-0.00018480,0.00074708,-0.00000865,-0.00761291,-0.00169449,0.000 31074,0.00062864,-0.00007573,-0.00006191,0.00107537,-0.00042941,-0.000 20071,0.00167743,0.00002830,0.00099492,-0.04037973,-0.04134324,0.51137 006,-0.00000239,-0.00002703,-0.00002191,0.00000373,-0.00000995,-0.0000 0521,-0.00000425,0.00000382,-0.00000256,-0.00001240,-0.00000919,-0.000 00490,0.00000255,0.00001528,0.00003450,0.00036067,0.00007682,-0.000366 01,0.00024900,-0.00180897,-0.00209571,0.00001906,0.00000075,-0.0000047 6,0.00000684,-0.00000348,0.00000130,-0.00000418,-0.00000161,-0.0000075 8,-0.00000252,-0.00000107,-0.00000600,-0.00000530,0.00006869,0.0000842 5,-0.00021172,0.00052082,-0.00027982,0.00005553,-0.00026935,-0.0002053 8,0.00001730,0.00000702,0.00000500,0.00015174,0.00006521,0.00004520,-0 .00005303,-0.00010643,0.00004152,0.00180758,0.00556187,-0.01196456,0.0 0039702,0.00040651,-0.00016775,0.00010236,-0.00014491,0.00004048,-0.00 013265,0.00023038,-0.00009069,-0.00006150,-0.00012005,0.00012466,0.000 21880,0.00032729,-0.00000314,-0.00044354,-0.00029079,-0.00012525,-0.00 002712,-0.00005717,-0.00009270,0.00015549,-0.00002216,0.00023792,-0.06 410950,-0.02610339,0.06333255,0.06595520,-0.00002096,-0.00006251,-0.00 003863,0.00000750,-0.00000825,-0.00000518,-0.00001071,0.00000296,-0.00 000552,-0.00000353,-0.00002657,0.00000892,0.00002089,0.00001582,0.0000 2937,0.00038248,0.00065711,-0.00023187,-0.00117060,-0.00280608,-0.0046 6312,-0.00001125,0.00001841,0.00001239,0.00000566,0.00000057,0.0000024 5,-0.00000828,-0.00000306,0.00000109,0.00000007,-0.00000038,-0.0000021 9,0.00003483,0.00012004,0.00001928,-0.00085141,0.00086561,0.00023516,0 .00050671,-0.00006398,-0.00032597,0.00003246,0.00001044,0.00001160,0.0 0010239,-0.00116784,0.00076482,-0.00031000,0.00049892,0.00015790,0.004 49234,0.00404815,-0.01492383,0.00000626,-0.00008503,-0.00143059,-0.000 49491,-0.00093779,-0.00065120,0.00017810,0.00030280,-0.00000797,0.0001 8798,0.00007040,0.00020213,0.00047540,0.00005746,0.00028150,-0.0000056 5,0.00006731,0.00014961,-0.00006253,0.00004386,0.00007357,0.00020247,- 0.00007078,0.00005637,-0.02631228,-0.07974367,0.08924749,0.03003653,0. 08815006,0.00003997,-0.00013479,-0.00014042,0.00001547,-0.00007931,-0. 00002688,-0.00002040,-0.00003241,-0.00004904,-0.00004030,-0.00006653,0 .00004210,0.00006063,0.00010904,0.00007679,0.00117302,0.00007673,-0.00 128929,-0.00122025,-0.00326169,-0.00585522,0.00012583,-0.00009821,-0.0 0005063,0.00004272,-0.00004856,0.00003201,0.00000581,-0.00005399,-0.00 011381,-0.00002092,-0.00001180,-0.00004700,-0.00029895,0.00035129,0.00 061208,-0.00157699,0.00202208,0.00082690,0.00004017,-0.00022411,-0.000 38236,0.00004735,0.00000004,-0.00002618,-0.00029953,-0.00165322,0.0004 0256,0.00012829,-0.00006876,0.00011982,0.00843311,0.01020666,-0.018905 02,0.00091707,0.00209359,0.00048514,-0.00016138,-0.00063534,0.00066717 ,-0.00030792,0.00010852,0.00053282,-0.00004538,-0.00012878,-0.00005979 ,0.00094618,0.00043168,0.00046968,-0.00059247,0.00002118,0.00027845,0. 00000511,-0.00011716,0.00002349,-0.00009166,-0.00026639,0.00036191,0.0 6151687,0.08587301,-0.25642755,-0.06737758,-0.09314803,0.28003199,0.00 001520,0.00000139,-0.00000312,0.00000373,0.00000318,-0.00000123,0.0000 0163,-0.00005390,-0.00001444,0.00003538,0.00001233,-0.00002776,-0.0000 2176,-0.00006260,-0.00005112,-0.00002601,0.00013796,-0.00011399,0.0011 2502,0.00000087,0.00140443,0.00001152,0.00001158,0.00000458,0.00001541 ,-0.00000293,0.00000027,0.00000631,0.00000465,-0.00000129,0.00000293,0 .00000146,0.00000096,-0.00003112,0.00000686,-0.00002200,0.00010803,0.0 0012167,-0.00027046,0.00014401,-0.00004591,-0.00022650,0.00001059,-0.0 0000448,-0.00001524,0.00010748,0.00029538,-0.00004376,-0.00010023,-0.0 0008072,-0.00004306,-0.01590581,0.00284823,0.00404850,0.00048790,0.001 11870,0.00043008,0.00003945,0.00001325,-0.00011772,0.00034507,-0.00005 591,-0.00016323,0.00019054,-0.00061697,0.00013561,-0.00055255,-0.00334 372,-0.00374198,0.00051409,0.00008287,0.00006704,0.00026433,0.00009394 ,0.00009554,-0.00129620,0.00033920,-0.00002092,-0.30430104,0.01574113, 0.02496847,-0.00582156,0.00137729,-0.00164678,0.33147760,-0.00001213,0 .00000484,-0.00001408,0.00000133,-0.00000125,0.00000367,-0.00000048,-0 .00001132,-0.00000681,0.00001561,-0.00000356,0.00000732,0.00000719,0.0 0000587,0.00002714,0.00001665,-0.00006318,0.00003757,0.00037894,0.0006 0052,0.00158127,0.00000962,-0.00001230,0.00000166,0.00000528,-0.000005 41,0.00000707,0.00000180,-0.00000337,-0.00000144,-0.00000046,-0.000000 43,-0.00000050,-0.00001248,0.00000805,-0.00000335,0.00039614,-0.000103 34,-0.00002220,-0.00018018,0.00013611,-0.00004846,-0.00001080,-0.00000 860,-0.00000959,-0.00004687,0.00000774,-0.00010645,0.00016025,-0.00000 712,-0.00036733,-0.01761223,-0.00046796,0.00323338,-0.00093346,0.00129 014,0.00038912,-0.00005547,-0.00005499,-0.00001168,0.00032523,0.000099 91,-0.00000899,0.00035595,-0.00034731,-0.00024580,-0.00104985,-0.00189 642,-0.00240255,0.00024323,-0.00013901,-0.00010855,-0.00023363,0.00021 660,-0.00014260,-0.00112094,0.00070591,-0.00026572,0.01680153,-0.04726 999,-0.00249760,-0.01193462,-0.00040007,0.00007169,-0.01581080,0.04796 993,-0.00001275,0.00003045,0.00002444,-0.00000448,0.00001844,0.0000047 8,0.00001074,-0.00000086,0.00000572,0.00002714,0.00001434,-0.00001335, 0.00000082,-0.00001839,0.00001288,-0.00024464,0.00013988,0.00018345,-0 .00091919,0.00040216,0.00286169,-0.00002692,0.00003517,0.00001310,-0.0 0000605,0.00001466,-0.00000583,-0.00000230,0.00001531,0.00003428,0.000 00626,0.00000324,0.00001311,0.00008203,-0.00007415,-0.00014732,0.00048 865,-0.00048599,-0.00016969,0.00012022,-0.00003040,-0.00007710,-0.0000 1399,-0.00000247,-0.00001445,0.00009826,0.00031967,0.00002634,-0.00009 815,0.00003029,0.00013947,-0.02414140,0.00162390,-0.00055786,-0.000122 77,0.00148527,0.00022672,0.00006918,-0.00009790,0.00005587,0.00014614, 0.00016568,-0.00012809,0.00047881,-0.00003481,0.00014710,-0.00185748,- 0.00324388,-0.00359821,-0.00005909,-0.00007350,0.00030485,0.00029326,- 0.00007882,-0.00004342,-0.00180277,0.00006142,0.00035967,0.02707983,-0 .00185433,-0.04686567,0.02800737,-0.00289210,-0.00111060,-0.02558807,0 .00411728,0.04964406,0.00001467,-0.00000892,0.00002775,0.00000290,-0.0 0000435,-0.00000089,-0.00000437,-0.00000973,-0.00000161,-0.00001019,0. 00001022,0.00000740,-0.00002348,0.00004232,0.00000676,0.00008894,-0.00 020535,0.00005354,-0.00016985,0.00044401,0.00070142,0.00002707,-0.0000 2192,-0.00000914,0.00000742,-0.00000856,0.00000741,0.00000289,-0.00000 465,-0.00001615,-0.00000286,-0.00000108,-0.00000571,-0.00005118,0.0000 0712,0.00005919,0.00020031,-0.00008404,-0.00016327,-0.00017677,0.00003 902,0.00000750,-0.00001690,-0.00000749,-0.00001126,-0.00023360,0.00053 073,-0.00007497,0.00058694,-0.00005650,-0.00033668,0.00201315,-0.01439 565,0.00178228,-0.00122534,-0.00175769,-0.00216138,-0.00008467,0.00019 693,-0.00026672,0.00076912,-0.00105759,-0.00011607,0.00028582,-0.00023 646,-0.00003103,0.00129748,-0.00098421,0.00027486,0.00003332,0.0000870 1,0.00029093,-0.00017563,0.00019863,-0.00039588,0.00013887,0.00010625, 0.00014968,-0.06751007,0.07304965,-0.00373169,0.00137920,-0.00880187,0 .00017667,-0.00685636,0.03029477,-0.00200085,0.06969022,0.00003796,-0. 00000620,0.00004610,0.00000161,0.00000372,-0.00000152,-0.00000183,-0.0 0003572,0.00000747,-0.00002714,0.00005175,-0.00007812,-0.00009678,-0.0 0000907,-0.00008236,-0.00015890,0.00055230,0.00005910,-0.00042555,-0.0 0046065,0.00011798,-0.00001638,0.00005491,0.00000411,0.00001174,0.0000 0729,0.00000129,-0.00000310,0.00001190,-0.00000688,-0.00000358,0.00000 455,-0.00000184,0.00002459,0.00000638,-0.00006694,-0.00027821,0.000184 50,0.00033637,0.00041892,0.00043717,-0.00019331,0.00003644,0.00000078, -0.00000422,0.00031138,-0.00131887,0.00146067,-0.00029232,0.00074850,0 .00229061,0.00607928,-0.01699665,0.00473864,-0.00310213,-0.00196553,-0 .00479389,0.00004972,0.00050667,-0.00007532,0.00055724,-0.00140418,0.0 0044064,0.00006744,0.00035336,0.00008600,0.00143666,0.00092701,0.00070 143,-0.00009967,-0.00008601,-0.00004463,-0.00074936,0.00017064,-0.0001 4203,0.00008778,0.00033855,-0.00008013,0.07207788,-0.28816210,0.009252 62,0.00358539,-0.00956068,-0.00146277,-0.00210985,-0.00025461,0.000453 39,-0.07737010,0.31588247,-0.00002101,-0.00000427,0.00006843,0.0000005 0,0.00002121,0.00000500,0.00000307,0.00000164,0.00001276,-0.00000840,0 .00002633,-0.00002612,-0.00001735,0.00000277,-0.00001228,-0.00008601,0 .00039916,0.00034279,-0.00027737,0.00026977,0.00227315,-0.00002435,0.0 0003655,0.00001280,-0.00000280,0.00001204,-0.00000571,-0.00000779,0.00 002095,0.00003406,0.00000421,0.00000395,0.00001087,0.00009311,-0.00005 516,-0.00013641,0.00013579,-0.00008504,-0.00003047,0.00021179,-0.00003 123,-0.00027190,-0.00003688,0.00000798,-0.00001496,0.00000933,0.000519 75,-0.00158250,0.00012958,0.00081215,-0.00414164,0.00739016,-0.0221413 8,0.00063788,-0.00210010,-0.00178845,-0.00344990,-0.00021374,-0.000122 44,0.00043456,0.00004489,-0.00154188,0.00077814,-0.00008865,0.00019498 ,-0.00020774,0.00170373,0.00015047,0.00087675,-0.00013821,0.00014793,- 0.00001627,-0.00033749,0.00041756,-0.00012830,0.00029233,0.00016099,-0 .00009700,-0.00429908,0.01165553,-0.04552252,-0.00911625,0.02710305,-0 .00042187,0.00099048,-0.00321102,-0.00134861,0.00579305,-0.01296683,0. 05191850,-0.09944640,-0.00228248,0.00122990,-0.00501953,-0.00154946,-0 .00195318,0.00007168,0.00142173,0.00046754,0.00148066,-0.00054900,0.00 037771,-0.00745221,0.00045266,-0.00024175,-0.00438483,-0.00042757,0.00 400581,0.00006098,-0.00261053,0.00004531,-0.15016677,-0.05135684,0.047 54852,-0.22098934,0.08233716,-0.02006673,-0.00310986,0.00149353,-0.001 20676,-0.00103588,-0.00082660,-0.00113369,0.02053685,-0.00459087,-0.00 382995,-0.00142718,0.01517830,-0.00198485,-0.00029746,-0.00311380,-0.0 0094324,0.00014458,-0.00035337,-0.00012218,-0.00016113,-0.00126566,0.0 0017700,0.00008571,-0.00040040,0.00036886,-0.00084935,-0.00020922,0.00 146815,0.00036841,0.00024775,-0.00030055,0.00005896,-0.00011260,-0.000 37794,-0.00032730,-0.00016246,0.00044228,0.00015766,-0.00006745,-0.000 05200,-0.00005092,0.00012850,-0.00021709,0.00015702,-0.00001825,-0.000 12642,-0.00002461,-0.00007693,0.00001369,-0.00008691,0.00005013,0.0000 5783,0.00028970,0.00012791,-0.00011922,-0.00002865,-0.00003498,-0.0001 5946,-0.00005418,-0.00000026,0.00004032,-0.00002905,-0.00008349,-0.000 00393,0.59462981,-0.00328752,-0.03799183,-0.00806404,-0.00778257,-0.00 159073,-0.00079323,0.00040234,-0.00149056,-0.00023632,0.00133971,0.002 18580,-0.00033989,0.00071452,0.00258824,-0.00082870,-0.00535432,0.0037 7429,0.00143346,-0.00041787,0.00099824,-0.00059237,-0.08283002,-0.1959 4702,0.08555839,0.10392076,-0.16958640,0.05269000,-0.00493502,0.002053 64,-0.00345191,-0.00163497,-0.00076120,-0.00139161,0.00443458,-0.02809 416,0.01356109,0.01215422,-0.00184315,0.00194667,-0.00042950,-0.001215 19,-0.00037222,-0.00001769,0.00021827,0.00001220,-0.00075470,0.0007975 6,0.00111419,-0.00004651,0.00005927,0.00001895,0.00060337,0.00034689,- 0.00085800,-0.00003059,-0.00004041,0.00022875,-0.00008836,-0.00000702, 0.00010399,0.00014787,0.00000526,-0.00007524,-0.00027262,0.00005309,0. 00006402,0.00008657,-0.00008735,0.00022645,-0.00013026,-0.00002394,0.0 0004637,0.00002708,-0.00001491,-0.00003453,-0.00003751,0.00002385,-0.0 0001373,-0.00016961,-0.00011853,0.00016274,0.00001312,0.00000224,0.000 13685,-0.00000764,0.00001051,-0.00004282,0.00001802,-0.00000866,-0.000 02885,-0.02910056,0.43724931,0.00422406,-0.00673274,-0.03330574,-0.005 11922,-0.00097163,-0.00111892,-0.00301531,-0.00021381,-0.00045352,0.00 197300,-0.00285555,-0.00063789,-0.00168205,0.00134219,0.00667241,0.003 24802,0.00124610,-0.00115417,-0.00039652,0.00134204,-0.00013900,0.0622 2925,0.08325489,-0.13023497,-0.03641949,0.05261602,-0.08123435,0.00232 191,-0.00067078,0.00203100,0.00069274,0.00043745,0.00080482,-0.0067437 9,0.01378515,-0.01009502,0.00917728,-0.00934601,0.00254056,0.00029510, 0.00148215,-0.00028627,-0.00016024,0.00022010,0.00008270,-0.00023134,- 0.00010413,-0.00041090,-0.00010802,0.00016115,-0.00019526,0.00034766,0 .00006482,-0.00041124,0.00002614,-0.00001317,0.00014787,-0.00005418,-0 .00002150,0.00004993,-0.00006469,0.00006900,0.00010673,-0.00031104,0.0 0008316,0.00017031,0.00000102,-0.00003803,0.00005607,-0.00003054,0.000 00739,0.00003851,0.00001833,0.00003930,0.00000235,0.00003655,-0.000051 17,-0.00002548,-0.00003846,-0.00003882,0.00000949,0.00000896,0.0000170 3,0.00003674,0.00000989,-0.00000002,-0.00000187,-0.00000663,0.00001994 ,0.00000475,-0.05746183,-0.15857875,0.24055550,-0.00228004,-0.00106885 ,0.00035708,0.00031264,0.00000341,0.00082517,-0.00068676,-0.00027191,- 0.00049553,-0.00015146,-0.00010213,0.00014773,-0.00060577,0.00015062,- 0.00013245,0.00484393,-0.00263248,-0.00188666,0.00065400,-0.00008244,- 0.00051835,-0.26439241,0.04526251,0.02018637,-0.01614776,-0.00943444,0 .01085249,0.00372673,-0.00168344,0.00294729,0.00148643,0.00064160,0.00 142629,-0.01582001,0.01621470,-0.00612588,-0.00092356,-0.00349877,0.00 071585,0.00059671,0.00212693,0.00045374,-0.00004538,0.00000731,0.00004 470,0.00045620,-0.00019504,-0.00090530,-0.00007512,0.00008677,-0.00024 799,-0.00012901,-0.00024293,0.00025053,0.00003715,-0.00002287,-0.00004 066,-0.00000502,0.00004570,0.00000906,0.00004880,0.00001757,-0.0000426 4,0.00001912,-0.00002229,-0.00003735,-0.00000549,0.00002903,-0.0000811 9,0.00004372,0.00001287,-0.00001045,-0.00002537,0.00002190,0.00001003, 0.00001980,-0.00001107,-0.00000768,0.00004908,0.00004674,-0.00008938,- 0.00000033,0.00000979,-0.00005337,0.00001145,-0.00000647,0.00001538,-0 .00000860,0.00003087,0.00002132,-0.05547717,-0.04980639,0.04703407,0.6 1884465,0.00152597,-0.00124383,0.00204550,-0.00001847,0.00004366,-0.00 051797,0.00055013,0.00030276,0.00017761,-0.00017286,0.00024505,0.00008 961,-0.00057466,-0.00003095,-0.00034637,0.00142934,-0.00282649,0.00007 857,0.00025665,-0.00025123,-0.00004575,0.04669338,-0.10738028,0.021292 92,-0.05139911,-0.03779315,0.04133602,-0.00105926,0.00026869,-0.000571 76,-0.00040428,0.00001305,-0.00021173,0.01728844,-0.00266780,-0.004530 45,0.00027397,-0.00043085,0.00034296,0.00056301,0.00049811,-0.00005442 ,0.00002648,0.00000075,0.00000918,0.00012153,-0.00024521,-0.00035631,- 0.00009977,0.00000472,-0.00013180,-0.00005429,-0.00008355,0.00011965,0 .00000529,0.00001528,-0.00000222,-0.00000451,0.00001902,-0.00000169,0. 00002579,0.00000158,-0.00000138,-0.00002521,-0.00001750,-0.00000415,-0 .00000468,0.00001230,-0.00002280,0.00001386,0.00000136,-0.00000643,-0. 00000882,0.00000304,0.00000263,0.00000341,-0.00000087,-0.00000025,0.00 001686,0.00001991,-0.00003510,-0.00000305,0.00000271,-0.00001897,0.000 00171,-0.00000094,0.00000295,-0.00000112,0.00001048,0.00000654,-0.0106 7404,0.00030847,0.00902526,0.05351938,0.67031141,-0.00022844,0.0021965 1,0.00042756,0.00026614,-0.00004964,-0.00024539,0.00002846,-0.00024193 ,0.00012148,0.00017734,0.00001338,-0.00006894,0.00040910,-0.00015553,0 .00006146,0.00081436,0.00000047,-0.00062250,0.00002450,-0.00024981,0.0 0021069,0.01745036,0.02245808,-0.06765847,0.03908635,0.03164561,-0.014 41570,-0.00185739,0.00188446,-0.00231055,-0.00030046,-0.00042213,-0.00 064894,-0.00829669,-0.00376467,0.00009257,-0.00016157,0.00010144,-0.00 041068,0.00006838,-0.00005003,0.00025468,-0.00000343,-0.00000398,0.000 01930,0.00016462,0.00004694,-0.00012136,-0.00006305,-0.00004750,-0.000 01732,-0.00003661,0.00003327,0.00001157,0.00000584,-0.00001259,-0.0000 1494,0.00001065,-0.00000927,-0.00001022,-0.00002368,-0.00000502,0.0000 0178,0.00003590,0.00001357,-0.00000208,-0.00000420,-0.00000396,0.00000 115,-0.00000043,-0.00000038,-0.00000334,0.00000172,-0.00000725,0.00000 102,-0.00000276,0.00000336,0.00000383,0.00000920,-0.00000852,-0.000002 40,-0.00000084,0.00000121,-0.00000271,-0.00000111,-0.00000135,-0.00000 040,-0.00000192,-0.00000409,-0.00000237,0.01908518,0.01789321,0.001204 17,-0.13952261,-0.33499203,0.33862948,-0.00006258,-0.00053691,0.000552 09,0.00015861,0.00003895,0.00005921,0.00000501,-0.00005724,-0.00004447 ,-0.00007938,0.00004813,0.00006113,-0.00026339,0.00005641,-0.00012141, 0.00003615,0.00015734,-0.00003628,0.00001088,0.00006019,-0.00002868,-0 .01513313,-0.02119904,0.01455927,0.00082316,0.00381166,-0.00123419,-0. 00007873,0.00011870,-0.00012849,0.00006241,-0.00000915,-0.00000221,0.0 0045303,-0.00152078,0.00054543,0.00021166,-0.00043885,-0.00006272,0.00 001131,0.00001687,0.00001667,-0.00001664,0.00004571,0.00000523,-0.0000 0464,0.00007745,0.00000831,-0.00000403,0.00001252,-0.00000729,0.000023 41,-0.00000396,-0.00003721,-0.00001002,-0.00000846,0.00001460,-0.00000 416,0.00000884,0.00001430,0.00001631,0.00000712,-0.00001879,-0.0000060 2,-0.00000148,-0.00000268,0.00000039,-0.00000406,0.00000586,-0.0000037 3,0.00000130,0.00000580,0.00000012,0.00000524,0.00000032,0.00000580,-0 .00000352,-0.00000426,-0.00000850,-0.00000230,0.00000205,0.00000104,0. 00000108,0.00000431,0.00000214,-0.00000003,-0.00000077,0.00000100,0.00 000385,0.00000055,-0.00517378,0.00409641,-0.00059603,-0.17267409,-0.11 017220,0.09558185,0.18128767,0.00023422,0.00064892,0.00024706,-0.00004 701,-0.00005018,-0.00006611,0.00002755,0.00000462,0.00001512,0.0000164 5,-0.00000018,-0.00001816,0.00010336,-0.00003811,0.00000303,-0.0001657 6,-0.00008064,0.00007040,-0.00003694,-0.00009562,0.00005551,0.00599760 ,0.00731215,-0.00780388,0.00155171,-0.00259118,0.00501396,-0.00023032, 0.00004308,-0.00007137,0.00000845,-0.00002843,-0.00007180,-0.00010947, 0.00005398,-0.00032182,-0.00005691,0.00017292,-0.00009435,-0.00000144, -0.00004228,-0.00003460,0.00000370,-0.00001547,0.00000965,0.00000778,- 0.00001437,-0.00002605,0.00000328,-0.00001115,0.00001143,-0.00000651,0 .00000766,0.00001566,0.00000672,0.00000925,-0.00000250,-0.00000044,-0. 00000279,-0.00000388,-0.00000124,-0.00000297,0.00000423,-0.00000261,-0 .00000281,-0.00000058,0.00000057,0.00000286,-0.00000229,0.00000080,-0. 00000073,-0.00000108,-0.00000080,-0.00000123,-0.00000036,-0.00000237,0 .00000099,0.00000154,0.00000170,0.00000084,0.00000199,-0.00000039,-0.0 0000075,-0.00000016,-0.00000139,0.00000026,-0.00000037,0.00000020,-0.0 0000148,-0.00000023,0.00326610,-0.00003030,0.00118351,-0.11571162,-0.1 6181702,0.10495847,0.12129487,0.16207787,0.00021827,0.00061255,0.00058 717,-0.00000520,-0.00008023,-0.00002033,0.00002595,-0.00002696,0.00000 046,-0.00000711,0.00003188,0.00000458,0.00003634,-0.00003406,-0.000068 93,0.00007049,-0.00015193,0.00001700,0.00000254,-0.00006996,0.00000553 ,-0.00159097,-0.00187754,-0.00237920,-0.00041911,0.00446535,0.00366272 ,-0.00024317,0.00007949,-0.00001117,0.00005183,-0.00000969,-0.00000885 ,-0.00017499,-0.00009394,-0.00074171,-0.00006482,0.00001020,-0.0000393 0,0.00003198,0.00001740,0.00001229,0.00001267,-0.00001665,-0.00000058, 0.00000898,-0.00003395,-0.00004026,-0.00000393,-0.00000478,-0.00000302 ,-0.00000718,-0.00001305,0.00002889,0.00000880,0.00000144,0.00000079,- 0.00000095,0.00000147,-0.00000423,-0.00000030,-0.00000272,-0.00000183, -0.00000196,-0.00000140,-0.00000079,-0.00000049,0.00000332,-0.00000689 ,0.00000322,-0.00000012,-0.00000217,-0.00000130,-0.00000063,0.00000034 ,-0.00000174,0.00000059,0.00000096,0.00000817,0.00000358,-0.00000294,- 0.00000100,-0.00000050,-0.00000317,-0.00000221,0.00000006,0.00000041,- 0.00000103,-0.00000003,0.00000042,-0.00002254,0.00096217,0.00326534,0. 09781687,0.10210431,-0.10474058,-0.10403931,-0.10637707,0.10445601,-0. 00133315,0.00131165,0.00024054,0.00108190,0.00022302,0.00042061,-0.000 49692,-0.00077739,-0.00019392,-0.00008171,-0.00013772,0.00017113,-0.00 061844,0.00012243,0.00001159,-0.00089521,0.00152198,0.00016459,-0.0002 6420,0.00011563,0.00020570,-0.05040385,0.02114694,0.00057646,-0.225149 66,-0.03841116,0.05650626,-0.00012632,0.00056200,-0.00080175,-0.000128 70,-0.00020978,-0.00033914,-0.00430946,-0.00334190,0.00326204,0.000175 96,-0.00084751,-0.00097058,-0.00030069,-0.00035456,0.00010955,-0.00002 632,0.00008131,-0.00000514,-0.00006652,0.00067871,0.00024574,0.0000530 6,0.00003836,0.00006989,0.00021015,0.00016801,-0.00046643,-0.00010293, -0.00007029,0.00009071,-0.00000679,0.00000509,0.00007949,0.00003593,0. 00003032,-0.00009871,0.00003801,0.00003582,0.00000160,0.00000146,-0.00 004978,0.00009355,-0.00005248,0.00000458,0.00004304,0.00002319,0.00000 861,-0.00000208,0.00002666,-0.00001502,-0.00002105,-0.00008268,-0.0000 5626,0.00006889,0.00000544,0.00000410,0.00006035,0.00001394,0.00000675 ,-0.00001478,0.00001285,-0.00000064,-0.00001128,-0.07188062,0.04988934 ,-0.00939062,-0.09520319,0.05392497,-0.02591027,0.00935348,-0.01695997 ,0.00878939,0.70248968,-0.00247974,-0.00159380,0.00109739,-0.00002808, -0.00010405,0.00032680,-0.00026719,-0.00038866,-0.00014946,0.00019464, 0.00012989,-0.00007773,0.00069723,0.00010093,-0.00025011,0.00151914,-0 .00150662,-0.00051025,0.00020657,-0.00010968,-0.00034997,0.06527452,-0 .03240738,0.01420746,-0.02735963,-0.11350043,0.04096531,0.00272648,-0. 00144838,0.00160972,0.00052222,0.00027547,0.00072732,-0.00367357,0.007 24795,-0.00249508,-0.00124214,-0.00030712,0.00064980,0.00032170,0.0008 2035,0.00034036,0.00002509,-0.00001817,0.00000862,0.00023341,-0.000080 51,-0.00035638,-0.00000425,0.00003882,-0.00007715,-0.00007750,-0.00008 248,0.00013200,0.00003054,0.00000410,-0.00003114,-0.00000303,0.0000073 2,-0.00001498,0.00000962,-0.00001217,0.00000361,0.00001801,-0.00000381 ,-0.00002434,0.00000739,0.00001815,-0.00003582,0.00001771,0.00000170,- 0.00001470,-0.00001259,-0.00000227,0.00000014,-0.00000856,0.00000786,0 .00000581,0.00003219,0.00001740,-0.00003654,-0.00000229,0.00000266,-0. 00002386,-0.00000114,-0.00000213,0.00000498,-0.00000457,0.00000740,0.0 0000704,0.00563067,0.00778006,0.00616822,0.04767326,-0.35556618,0.1639 5668,0.00498191,-0.00244788,0.00074336,-0.20285162,0.64091209,0.001417 93,0.00214053,0.00077959,-0.00018685,-0.00009814,-0.00066411,0.0003344 5,0.00038876,0.00013190,-0.00012132,-0.00008486,-0.00001315,-0.0001250 0,-0.00007351,-0.00001206,-0.00108549,0.00055643,0.00021176,-0.0000768 1,0.00003565,0.00023128,-0.02475187,0.02320148,0.00597979,0.05003120,0 .04407708,-0.09101780,-0.00087661,0.00051882,-0.00037566,-0.00013547,- 0.00014633,-0.00030825,0.00326218,-0.00291498,0.00245114,0.00021492,0. 00054215,-0.00041116,-0.00017470,-0.00050096,-0.00015460,-0.00001530,- 0.00001649,-0.00001643,-0.00007769,-0.00009077,0.00023180,0.00000759,- 0.00004308,0.00004905,0.00000062,0.00004133,0.00000671,-0.00001614,0.0 0001348,0.00000156,0.00000541,-0.00001003,-0.00001053,-0.00001681,-0.0 0000731,0.00002106,0.00002662,-0.00000193,0.00000737,0.00000009,-0.000 00346,0.00000440,-0.00000323,-0.00000201,-0.00000112,0.00000410,-0.000 00279,-0.00000143,-0.00000446,0.00000271,0.00000234,-0.00000978,-0.000 00724,0.00001816,0.00000172,-0.00000145,0.00000578,-0.00000163,-0.0000 0072,-0.00000259,0.00000108,-0.00000691,-0.00000293,0.01432758,-0.0068 8841,0.01338523,-0.02177596,0.16683440,-0.15177809,-0.00487593,0.00443 721,-0.00299112,-0.00169038,-0.27996733,0.27786391,0.00026804,0.000715 34,-0.00002178,0.00019083,0.00001498,0.00005060,-0.00005629,0.00000645 ,-0.00004995,-0.00007891,-0.00007407,0.00004626,-0.00025854,-0.0000085 5,0.00003172,0.00006445,0.00013412,0.00001052,0.00000821,0.00001012,0. 00003625,0.00214251,-0.00104950,0.00127351,-0.01751599,0.01539360,-0.0 0652683,0.00010060,-0.00010027,0.00004619,0.00002229,0.00003075,0.0000 2616,0.00020314,0.00021198,0.00022173,0.00005252,-0.00030295,-0.000074 62,-0.00004216,0.00001355,-0.00002854,-0.00000861,0.00001134,0.0000024 1,0.00000189,0.00005189,-0.00000845,-0.00000091,0.00000521,-0.00000220 ,0.00001893,0.00000638,-0.00003638,-0.00001058,-0.00000899,0.00001028, -0.00000116,0.00000382,0.00001003,0.00000652,0.00000621,-0.00001219,0. 00000153,0.00000159,-0.00000007,-0.00000336,-0.00000387,0.00000558,-0. 00000281,0.00000153,0.00000486,0.00000204,0.00000314,0.00000125,0.0000 0621,-0.00000357,-0.00000345,-0.00000687,-0.00000323,0.00000337,0.0000 0036,0.00000076,0.00000410,0.00000223,0.00000047,-0.00000107,0.0000010 9,0.00000157,0.00000005,-0.00319006,-0.00306506,0.00254551,0.00400146, -0.00347021,0.00103726,-0.00025024,0.00028537,-0.00069223,-0.26730417, 0.13624355,-0.03092818,0.28041981,0.00011105,0.00068225,0.00049486,0.0 0007650,-0.00008211,-0.00004491,-0.00001078,0.00001055,-0.00003416,-0. 00006172,-0.00001939,0.00003070,-0.00010135,-0.00001386,-0.00005992,0. 00007339,-0.00005679,-0.00004924,0.00003028,-0.00004204,-0.00002517,0. 00222425,-0.00361248,0.00517639,-0.01303751,0.00799089,-0.00453208,0.0 0038318,-0.00032634,0.00035353,0.00007315,0.00008431,0.00014827,0.0002 4101,0.00142729,0.00004656,-0.00008496,-0.00016267,-0.00000403,-0.0000 1419,0.00008575,-0.00001049,-0.00000540,0.00000119,0.00000121,0.000023 88,0.00000882,-0.00003947,0.00000522,0.00000297,-0.00000364,-0.0000031 4,-0.00000826,0.00000859,0.00000535,-0.00000791,0.00000028,0.00000091, 0.00000115,-0.00000069,-0.00000476,0.00000159,-0.00000138,-0.00000004, 0.00000286,0.00000242,-0.00000173,-0.00000039,-0.00000422,0.00000250,0 .00000081,0.00000016,-0.00000024,0.00000054,0.00000068,0.00000097,-0.0 0000083,-0.00000077,0.00000539,0.00000209,-0.00000319,-0.00000075,-0.0 0000010,-0.00000236,-0.00000085,0.00000009,0.00000060,-0.00000051,-0.0 0000009,0.00000046,-0.00269167,-0.00093679,0.00234704,0.01926640,-0.00 121829,-0.00363526,-0.00082378,-0.00061493,-0.00114905,0.14178509,-0.1 3353957,0.03865303,-0.14672117,0.13336030,0.00008931,0.00026223,0.0010 3587,-0.00012208,-0.00020696,-0.00009128,0.00006971,0.00001755,-0.0000 2529,-0.00001419,0.00007369,0.00000453,0.00014473,-0.00002564,-0.00015 918,-0.00054373,0.00050926,0.00010749,-0.00005002,-0.00002491,0.000013 57,-0.00133111,0.00573219,0.00285002,0.00970795,-0.01018652,0.00050682 ,0.00014037,-0.00025611,0.00015587,-0.00001233,0.00003119,0.00004411,0 .00037443,-0.00014470,0.00151250,-0.00006615,0.00044022,-0.00005242,-0 .00017032,-0.00024743,-0.00005141,0.00000892,-0.00000907,-0.00001175,- 0.00003601,0.00004076,0.00009624,0.00002411,-0.00001411,0.00003784,-0. 00000269,0.00000802,0.00000551,0.00000997,0.00000763,-0.00000115,0.000 00077,-0.00000529,-0.00000627,-0.00000540,-0.00000392,0.00000970,-0.00 000526,-0.00000096,0.00000117,0.00000141,0.00000189,0.00000141,-0.0000 0088,-0.00000176,-0.00000180,-0.00000010,-0.00000222,-0.00000086,-0.00 000446,0.00000280,0.00000276,0.00000080,-0.00000089,0.00000527,0.00000 007,-0.00000260,0.00000139,-0.00000285,-0.00000029,-0.00000049,-0.0000 0004,-0.00000333,-0.00000188,0.00325795,0.00288682,0.00005558,-0.01151 422,-0.00009364,0.00138793,-0.00004075,-0.00128610,-0.00198820,-0.0348 4291,0.04104349,-0.03939179,0.03530257,-0.03943841,0.03745954,-0.00094 118,0.00015881,-0.00079411,0.00043795,-0.00006343,0.00089941,-0.000365 69,-0.00018710,-0.00006790,0.00016275,0.00003103,0.00006076,0.00001107 ,-0.00002650,-0.00001021,-0.00026201,-0.00006669,0.00010516,-0.0000370 9,-0.00000614,0.00005062,-0.00314451,0.00917361,-0.00267883,-0.1032312 3,0.00397930,0.00702945,-0.00025773,0.00003900,-0.00009490,-0.00011433 ,-0.00007923,-0.00011017,0.00212257,-0.00068790,0.00041356,0.00017630, 0.00021538,0.00004692,-0.00005779,-0.00020278,-0.00001672,0.00001023,- 0.00001464,-0.00001349,-0.00002215,0.00001723,0.00007851,0.00000682,-0 .00000949,0.00001203,0.00010797,0.00012219,-0.00014286,-0.00013030,-0. 00020282,0.00005107,0.00005187,-0.00003003,-0.00003118,-0.00015380,0.0 0000002,-0.00004889,0.00026090,0.00010469,0.00009890,-0.00002250,-0.00 006922,0.00002525,-0.00000842,0.00000286,-0.00000110,0.00003283,-0.000 02278,0.00000300,-0.00000848,0.00000782,-0.00000117,0.00002689,-0.0000 3664,0.00003571,0.00000182,0.00000642,0.00000741,-0.00000695,0.0000003 2,-0.00000015,-0.00000880,-0.00003108,-0.00001536,0.01381007,0.0096694 1,-0.01076322,-0.00886413,-0.00109154,0.00251187,0.00092972,-0.0010786 2,0.00068018,0.00365828,-0.02579278,0.01487097,-0.00027331,0.00072926, -0.00059937,0.52289454,-0.00173421,0.00095335,-0.00121272,0.00113654,- 0.00024580,0.00094550,-0.00055638,-0.00025252,-0.00036660,-0.00026508, -0.00020266,0.00016318,-0.00068822,0.00003607,0.00016009,-0.00051497,0 .00074223,0.00011321,-0.00013951,0.00023717,0.00031824,0.00192593,0.00 800194,-0.00017794,-0.00402209,-0.12123907,0.04036030,-0.00053604,0.00 017131,-0.00051649,-0.00034588,-0.00012226,-0.00034098,0.00220167,-0.0 0201887,0.00197149,0.00075479,-0.00135619,-0.00054603,-0.00013407,-0.0 0027398,-0.00006411,-0.00001574,0.00004283,-0.00000051,-0.00007842,0.0 0039896,0.00020989,0.00000217,0.00003246,0.00000690,0.00031771,0.00025 905,-0.00064139,0.00006021,-0.00053280,0.00018241,0.00003097,-0.000038 52,0.00000183,-0.00024173,-0.00003952,-0.00019363,0.00024906,0.0001302 8,0.00007280,-0.00003046,-0.00012736,0.00010043,-0.00005039,0.00000717 ,0.00003841,0.00006091,-0.00001213,0.00000505,0.00002408,-0.00000817,- 0.00002096,-0.00002271,-0.00010305,0.00009682,0.00000237,0.00001251,0. 00005937,-0.00000165,0.00001089,-0.00001535,-0.00000542,-0.00003597,-0 .00002754,0.01068528,-0.02238146,0.00532650,0.00177645,0.00492782,-0.0 0246542,-0.00013170,0.00120275,0.00050345,-0.01512133,-0.00956684,0.00 619930,0.00145598,0.00008892,-0.00087241,0.00129741,0.45527616,0.00121 158,-0.00155493,0.00007359,-0.00000041,0.00006859,-0.00066568,-0.00000 951,-0.00002857,0.00009939,0.00049679,0.00005633,-0.00025132,0.0003812 4,0.00007997,0.00009082,0.00024175,-0.00023337,-0.00007462,0.00011905, -0.00012213,-0.00025296,0.00090277,-0.00366440,0.00867622,0.01134167,0 .04440297,-0.08789164,0.00062239,-0.00038465,0.00043179,0.00031646,0.0 0008917,0.00030704,-0.00152104,0.00236169,0.00046560,-0.00026355,0.000 72833,0.00030304,0.00007125,0.00018254,0.00002450,0.00000856,-0.000022 58,0.00000838,0.00004246,-0.00025385,-0.00012995,-0.00000094,-0.000019 97,-0.00000903,-0.00011566,-0.00009518,0.00024016,0.00012703,-0.000105 58,-0.00006832,0.00000734,-0.00000411,-0.00006642,-0.00006812,-0.00007 136,0.00002516,0.00001055,-0.00003071,0.00000250,0.00000401,0.00002284 ,-0.00005015,0.00002988,-0.00000382,-0.00002762,-0.00000983,-0.0000056 7,0.00000157,-0.00001702,0.00000712,0.00001261,0.00005319,0.00003210,- 0.00003790,-0.00000125,-0.00000408,-0.00003762,-0.00001012,-0.00000518 ,0.00001274,-0.00000982,-0.00000144,0.00000471,-0.01044038,0.00520392, -0.01147738,0.00079020,-0.00228635,0.00253427,0.00027741,0.00043015,0. 00132248,0.00831247,0.00837346,-0.01206012,-0.00113468,-0.00069167,0.0 0005841,-0.01494907,0.02607009,0.47484184,-0.00044563,0.00157154,-0.00 113085,0.00086626,-0.00066069,0.00168376,-0.00036800,-0.00011960,-0.00 002041,0.00002786,0.00008450,0.00001282,-0.00011004,-0.00002872,0.0000 4536,-0.00011247,0.00005486,0.00005162,-0.00001541,-0.00006480,0.00001 981,-0.00001562,0.00114678,-0.00074146,-0.00149848,-0.00412422,0.00299 105,-0.00010157,0.00002158,-0.00008015,-0.00005289,-0.00006203,-0.0000 2361,0.00042726,-0.00034517,0.00015475,0.00013876,0.00006970,-0.000120 79,-0.00001433,-0.00004584,-0.00001164,0.00000092,-0.00000127,0.000000 28,0.00000139,0.00000720,0.00000578,-0.00000008,-0.00000799,0.00000733 ,0.00014796,-0.00002513,0.00018225,-0.00046593,0.00000338,-0.00033951, 0.00005684,0.00003563,0.00002117,0.00004199,0.00016973,0.00024662,0.00 025138,-0.00008018,-0.00009866,0.00000602,-0.00003630,0.00001476,-0.00 000522,-0.00000117,-0.00000096,0.00001151,-0.00000703,-0.00000026,-0.0 0000237,-0.00000249,0.00000114,-0.00003102,0.00007145,-0.00001150,-0.0 0000283,-0.00000165,-0.00000253,0.00000651,0.00000486,-0.00000033,0.00 001864,0.00001144,0.00001200,0.00208163,-0.00034218,-0.00012152,0.0000 8859,0.00071010,-0.00031031,-0.00008159,0.00016032,-0.00009313,-0.0005 0873,0.00104367,-0.00021250,0.00007706,-0.00004459,-0.00008265,-0.1765 8591,-0.01032236,0.04042847,0.50194847,0.00079627,-0.00140326,0.000023 95,0.00043418,0.00005434,0.00264400,-0.00062901,-0.00014031,-0.0002637 6,0.00025445,0.00002793,0.00005490,0.00012319,-0.00014815,-0.00000377, 0.00007393,-0.00016591,-0.00009989,0.00004080,-0.00008424,-0.00010544, -0.00033639,0.00011868,0.00010605,-0.03278410,-0.00903664,0.01537443,0 .00008764,-0.00004695,0.00010028,0.00003161,0.00000146,0.00008907,-0.0 0018068,0.00046707,-0.00020845,-0.00003783,0.00059289,0.00032226,0.000 00136,0.00007631,-0.00001790,0.00000948,-0.00001411,-0.00000375,0.0000 3019,-0.00016375,-0.00006309,0.00000598,-0.00001560,0.00000994,-0.0002 4712,-0.00014224,0.00048012,-0.00040910,0.00102025,-0.00006895,-0.0000 6224,0.00000910,0.00012846,0.00041631,0.00018825,0.00026721,-0.0003619 4,-0.00023542,-0.00015070,0.00004050,0.00013054,-0.00006160,0.00001912 ,-0.00000572,-0.00000774,-0.00007168,0.00004276,-0.00001140,-0.0000087 5,-0.00000327,0.00000756,-0.00002827,0.00008034,-0.00007945,-0.0000020 2,-0.00001443,-0.00002222,0.00000024,-0.00001076,0.00000321,0.00001360 ,0.00006136,0.00002925,-0.00192029,0.00020768,0.00096535,-0.00194620,- 0.00074078,0.00103364,0.00015331,-0.00052362,0.00009356,0.00316780,-0. 00368840,0.00264936,-0.00011192,0.00000102,-0.00011687,-0.00319301,-0. 07257157,0.00079329,-0.01631897,0.56710088,-0.00081446,0.00040806,-0.0 0000561,-0.00020781,0.00089887,-0.00157868,0.00058838,-0.00019157,0.00 064256,-0.00009179,0.00010568,0.00023458,-0.00004208,-0.00007550,-0.00 004186,-0.00002455,0.00023793,-0.00000941,-0.00000863,0.00002731,0.000 03899,0.00040991,-0.00056449,-0.00009093,0.02268457,0.00672363,-0.0119 5929,-0.00003627,0.00004007,-0.00008037,-0.00003598,0.00000704,-0.0000 2998,-0.00009267,-0.00019569,0.00013108,0.00021945,-0.00004382,-0.0001 3326,0.00002709,0.00004105,-0.00003209,-0.00000037,0.00002246,0.000007 03,-0.00001671,0.00003706,0.00000636,-0.00000227,0.00000737,0.00000156 ,-0.00007296,-0.00001973,0.00017742,-0.00028389,0.00044475,0.00010540, -0.00011449,0.00009750,0.00010224,0.00035112,0.00022873,0.00011207,-0. 00029522,-0.00010585,-0.00014546,0.00002996,0.00006313,-0.00000313,-0. 00000276,-0.00000124,0.00000761,-0.00003937,0.00002468,-0.00001123,0.0 0000014,-0.00000757,-0.00000449,-0.00004451,0.00004164,-0.00003187,-0. 00000120,-0.00000718,0.00000270,0.00000261,-0.00000453,-0.00000375,0.0 0001429,0.00003912,0.00001582,0.00062432,0.00055938,-0.00085743,0.0013 0773,0.00050064,-0.00025928,-0.00003568,0.00032523,0.00001134,-0.00182 514,0.00231095,-0.00142250,0.00003495,-0.00007881,-0.00019915,0.037782 10,0.00361994,-0.08758989,0.04850879,0.01301186,0.55368623,0.00019480, -0.00001684,0.00050773,-0.00028936,0.00014741,-0.00116254,0.00029222,0 .00006117,0.00008104,-0.00011835,0.00001261,-0.00003566,-0.00007013,0. 00003911,0.00001008,0.00008039,0.00009941,-0.00001522,-0.00000368,0.00 003360,0.00002860,0.00023814,-0.00040124,0.00021483,-0.00744662,-0.000 85063,0.00298338,0.00004509,0.00000616,-0.00001266,0.00001927,0.000029 46,-0.00000209,-0.00027014,0.00010442,-0.00001316,-0.00004635,-0.00024 723,-0.00018570,0.00003218,0.00004579,0.00000378,-0.00000360,0.0000144 6,0.00000584,-0.00000648,0.00004144,-0.00000027,-0.00000483,0.00000857 ,-0.00000612,-0.00000429,-0.00001367,-0.00000085,-0.00000916,0.0000387 6,0.00000176,-0.00002217,0.00003043,0.00002962,0.00007282,0.00003022,- 0.00000341,-0.00006414,-0.00002435,-0.00002982,0.00000498,0.00001205,0 .00000165,-0.00000341,0.00000133,0.00000749,-0.00000724,0.00000702,-0. 00000055,0.00000616,-0.00000362,-0.00000440,-0.00001345,0.00000507,-0. 00000478,0.00000015,-0.00000060,0.00000472,0.00000208,-0.00000035,-0.0 0000122,0.00000367,0.00000868,0.00000280,-0.00117051,0.00104444,-0.000 82011,-0.00061729,-0.00035202,0.00035210,0.00010720,-0.00020936,0.0000 2708,0.00135906,-0.00123245,0.00081600,-0.00000462,0.00004568,-0.00000 635,-0.00003035,-0.02392023,0.01780131,-0.04413854,0.00819507,-0.00614 946,0.05181736,0.00013708,-0.00030232,0.00002394,-0.00009923,0.0000361 2,-0.00009808,0.00006175,0.00006195,0.00004896,0.00008127,0.00000819,- 0.00000833,0.00011852,-0.00001398,-0.00003079,0.00000387,-0.00015060,0 .00000759,0.00002001,-0.00003157,-0.00006181,-0.00012164,-0.00014931,0 .00027574,-0.00088040,0.00030092,0.00026220,0.00004671,-0.00004035,0.0 0008565,0.00003898,0.00000190,0.00003860,-0.00007850,0.00024855,-0.000 16017,-0.00008609,0.00029360,0.00019823,-0.00000965,-0.00001306,0.0000 1166,0.00000304,-0.00001597,-0.00000348,0.00001054,-0.00006345,-0.0000 1546,0.00000301,-0.00000831,0.00000150,0.00003965,0.00004496,-0.000024 09,-0.00005625,-0.00014202,-0.00002873,0.00006486,-0.00004935,-0.00005 332,-0.00013271,-0.00004012,-0.00000080,0.00018565,0.00004565,0.000075 29,-0.00001502,-0.00004028,0.00000210,0.00000596,-0.00000009,-0.000011 55,0.00002018,-0.00001407,0.00000271,-0.00000760,0.00000613,0.00000543 ,0.00002623,-0.00000880,0.00001042,0.00000127,0.00000231,-0.00000971,- 0.00000377,0.00000002,0.00000376,-0.00000716,-0.00001722,-0.00000648,- 0.00047660,0.00019163,0.00000912,-0.00031028,-0.00026862,0.00023196,-0 .00002010,-0.00007526,-0.00007567,0.00083259,0.00014596,0.00019118,-0. 00007338,0.00001766,0.00001658,0.00208573,-0.00543347,0.00143273,0.003 63347,-0.20606986,0.12765430,-0.00539119,0.22285722,-0.00009322,0.0003 4640,-0.00001247,-0.00033261,0.00014121,-0.00090893,0.00029009,0.00011 223,-0.00000819,-0.00016691,-0.00001548,-0.00001295,-0.00006866,0.0000 2151,0.00001146,-0.00000194,0.00007449,0.00000417,-0.00001297,0.000059 37,0.00004860,0.00007189,0.00040821,-0.00016038,0.00298749,-0.00014319 ,-0.00072506,-0.00004466,0.00002817,-0.00005496,-0.00002188,0.00001161 ,-0.00004229,0.00013154,-0.00022150,0.00011993,-0.00004504,-0.00027657 ,-0.00008820,-0.00000550,-0.00001176,0.00000489,-0.00000284,0.00000765 ,0.00000108,-0.00001194,0.00006561,0.00002714,-0.00000207,0.00000905,- 0.00000365,0.00006038,0.00004492,-0.00010537,-0.00002665,-0.00006865,- 0.00003924,0.00003731,-0.00002556,-0.00000263,-0.00005598,-0.00000995, -0.00002395,0.00008925,0.00002942,0.00003695,-0.00000799,-0.00002774,0 .00001759,-0.00000788,0.00000211,0.00000701,0.00001281,-0.00000242,0.0 0000212,0.00000601,-0.00000174,-0.00000424,-0.00000450,-0.00001438,0.0 0001522,0.00000132,0.00000239,0.00000879,0.00000109,0.00000074,-0.0000 0153,-0.00000080,-0.00000605,-0.00000438,0.00047957,-0.00086198,0.0003 9224,0.00033723,0.00030181,-0.00026200,-0.00004928,0.00005801,-0.00006 864,-0.00099323,0.00049794,0.00005848,0.00006050,-0.00001793,0.0000049 3,-0.00272612,0.01074562,-0.00960868,-0.00268373,0.12741908,-0.1452587 4,0.00295716,-0.14098733,0.15627770,0.00000730,-0.00021572,-0.00029776 ,-0.00010515,0.00021884,0.00000776,0.00003489,0.00008671,-0.00001458,0 .00000040,-0.00002801,0.00000087,0.00008824,-0.00005903,0.00008204,-0. 00001972,-0.00003102,0.00002917,-0.00001282,-0.00001560,-0.00000398,0. 00001056,-0.00016303,0.00007184,0.00172473,0.00073418,-0.00140703,0.00 000383,0.00000587,0.00001049,0.00000007,0.00001374,0.00000369,0.000021 32,0.00000742,-0.00001848,0.00001876,0.00003294,0.00008111,-0.00001175 ,-0.00002077,0.00001032,-0.00000175,-0.00000155,-0.00000035,-0.0000018 6,0.00001786,0.00001869,0.00000285,0.00000264,-0.00000285,-0.00010742, 0.00018546,-0.00009349,-0.00030603,0.00084239,0.00045323,-0.00000344,- 0.00006666,0.00000449,-0.00074538,0.00057435,0.00013774,0.00002486,0.0 0044419,0.00015757,-0.00002438,-0.00002383,0.00001607,0.00000079,0.000 00386,-0.00000087,0.00001741,-0.00001696,-0.00000194,-0.00000347,0.000 00363,-0.00000380,0.00003964,-0.00006259,0.00004124,0.00000127,0.00000 891,0.00000612,-0.00000589,0.00000067,0.00000149,-0.00001250,-0.000033 72,-0.00001977,0.00021484,-0.00042075,0.00025542,0.00015208,0.00006450 ,-0.00007964,0.00000701,0.00003606,0.00002092,-0.00025050,0.00000288,- 0.00022694,0.00005386,0.00006046,0.00001268,-0.00774408,0.02665433,0.0 1495028,-0.06277222,0.05292598,0.03428311,-0.00133961,-0.00067224,-0.0 0002340,0.06933548,0.00020338,0.00037254,-0.00018777,-0.00016490,-0.00 005355,-0.00015574,0.00007632,0.00005259,-0.00007792,-0.00005009,0.000 00461,-0.00001507,0.00004900,0.00000629,-0.00009051,-0.00001716,-0.000 12285,-0.00000677,0.00001773,-0.00000051,-0.00003457,-0.00013115,0.000 23100,-0.00004626,0.00059896,0.00082695,-0.00067145,-0.00000853,-0.000 01619,0.00001382,0.00000556,-0.00000494,-0.00000455,0.00008378,-0.0000 0356,-0.00000057,-0.00022868,0.00005676,-0.00009512,-0.00001528,0.0000 1582,0.00003143,0.00000326,-0.00000969,-0.00000365,0.00002834,0.000004 66,-0.00002318,0.00000143,-0.00000148,0.00000063,0.00021300,-0.0001439 0,-0.00015598,0.00061642,-0.00168404,-0.00037558,-0.00002209,0.0000497 3,-0.00007831,-0.00000912,-0.00021440,-0.00007539,0.00146432,-0.001939 73,-0.00104375,0.00000508,-0.00002392,-0.00000347,0.00000010,-0.000001 62,-0.00000053,0.00001192,-0.00000119,0.00000799,0.00000384,0.00000314 ,0.00000435,0.00000256,0.00000195,-0.00000695,-0.00000384,-0.00000131, -0.00000239,-0.00000391,-0.00000568,-0.00000377,-0.00000564,0.00000088 ,0.00000259,0.00004685,-0.00059558,0.00106923,-0.00004544,0.00007113,- 0.00004744,-0.00004034,0.00000262,-0.00005396,-0.00021503,0.00001100,0 .00004494,-0.00000052,0.00001818,0.00000308,-0.00246911,0.00183560,0.0 0324703,0.05460047,-0.22087514,-0.11554524,0.00543349,-0.01694344,-0.0 1405762,-0.06193304,0.24111799,-0.00042921,0.00028907,-0.00086982,-0.0 0027821,0.00020050,-0.00001787,0.00010991,0.00017112,-0.00006566,0.000 02216,-0.00000784,-0.00002301,0.00013515,-0.00005727,0.00001073,-0.000 01980,-0.00014028,0.00001536,0.00000898,0.00002960,-0.00006492,-0.0001 5096,0.00011120,0.00004558,-0.00077413,-0.00078503,0.00053094,0.000014 88,-0.00002014,0.00006988,0.00002003,0.00001292,0.00001925,0.00005126, 0.00011179,-0.00012825,-0.00010956,0.00036431,0.00019312,-0.00001515,- 0.00003034,0.00000303,0.00000469,-0.00001750,-0.00000534,0.00001159,-0 .00006430,-0.00001044,0.00000351,-0.00000854,0.00000350,0.00006655,-0. 00009744,-0.00010805,0.00052940,-0.00094491,-0.00023225,0.00005413,-0. 00005161,-0.00012953,-0.00039210,-0.00007872,0.00012216,0.00078676,-0. 00121773,-0.00007058,-0.00000237,-0.00000273,-0.00001244,0.00000568,-0 .00000164,-0.00000765,0.00000834,-0.00000813,0.00000830,-0.00000213,0. 00000360,0.00000588,0.00002146,-0.00001385,0.00000123,0.00000110,-0.00 000137,-0.00000718,-0.00000416,0.00000034,0.00000410,-0.00001055,-0.00 001260,-0.00000331,0.00038670,-0.00007434,-0.00023722,-0.00017062,-0.0 0005616,0.00004160,-0.00003909,-0.00001582,-0.00002414,0.00003403,0.00 005352,0.00019103,-0.00005770,-0.00003253,0.00001594,0.00217136,-0.011 06889,-0.00911955,0.03529682,-0.11478991,-0.11734544,-0.00604343,0.017 24355,0.01101018,-0.04168824,0.12711074,0.12612813,0.00033171,0.000147 75,0.00015684,-0.00039532,0.00046253,-0.00246453,0.00025256,0.00038389 ,-0.00065106,-0.00020667,0.00004468,0.00014657,-0.00011793,-0.00011020 ,-0.00001776,0.00002222,0.00000505,-0.00000783,-0.00000979,0.00001508, 0.00001180,0.00015016,-0.00021366,0.00008162,0.00134024,0.00063754,-0. 00047559,0.00000915,-0.00000500,0.00000359,0.00001062,0.00001868,-0.00 001853,-0.00005807,0.00000766,-0.00001301,-0.00000953,-0.00009776,-0.0 0000860,0.00000559,0.00000930,0.00000281,0.00000019,0.00000212,0.00000 049,-0.00000311,0.00000987,-0.00000108,-0.00000223,0.00000193,-0.00000 179,-0.00005263,-0.00001651,-0.00003203,0.00013654,0.00005424,0.000061 70,-0.00001527,-0.00001154,-0.00000273,0.00002259,-0.00018929,-0.00010 075,-0.00006548,-0.00003586,-0.00001082,0.00000387,0.00002276,-0.00000 377,0.00000036,-0.00000078,0.00000025,-0.00000882,0.00000593,-0.000000 06,-0.00000039,-0.00000192,-0.00000093,0.00000023,-0.00001649,0.000001 20,0.00000121,-0.00000092,0.00000155,-0.00000063,-0.00000178,-0.000000 52,-0.00000291,0.00000075,-0.00000167,-0.00016065,-0.00029511,0.000176 50,0.00008942,0.00007204,-0.00005840,0.00001459,-0.00000848,-0.0000173 7,-0.00009659,0.00011177,0.00013011,0.00005228,0.00002300,-0.00009052, -0.01940121,-0.00345492,-0.02331904,-0.17220660,-0.03115219,-0.1295824 1,0.00048524,-0.00033544,0.00224948,0.00624623,0.00217645,0.00781333,0 .18828470,0.00102801,-0.00195511,0.00131361,-0.00000005,-0.00016467,0. 00042771,0.00032898,0.00005850,-0.00019946,-0.00018227,-0.00005896,0.0 0008235,-0.00018193,0.00003988,0.00000263,0.00005443,0.00019312,-0.000 00416,-0.00001440,0.00008655,0.00006999,0.00020374,0.00005695,-0.00004 414,0.00029066,0.00043873,-0.00041548,-0.00001106,0.00003033,-0.000070 69,-0.00001537,0.00002600,-0.00003529,-0.00006723,-0.00014845,0.000130 02,-0.00001393,-0.00046681,-0.00031390,0.00001572,0.00003308,0.0000079 3,-0.00000750,0.00002279,0.00000785,-0.00001436,0.00011410,0.00002591, -0.00000320,0.00001768,-0.00000825,0.00016094,0.00007883,-0.00011361,- 0.00026679,-0.00017642,-0.00006491,0.00003806,0.00001296,0.00001871,-0 .00001771,0.00007242,0.00000186,0.00019171,0.00003804,0.00001652,-0.00 001188,-0.00006327,0.00003335,-0.00001439,0.00000349,0.00001087,0.0000 2544,-0.00000601,0.00000236,0.00001066,-0.00000455,-0.00000738,-0.0000 1771,0.00000351,0.00001993,0.00000039,0.00000423,0.00001268,0.00000491 ,0.00000415,-0.00000357,0.00000528,-0.00000364,-0.00000228,-0.00065117 ,-0.00007212,-0.00023020,0.00006446,0.00006632,-0.00006718,0.00003295, -0.00000333,-0.00000501,0.00006159,-0.00000284,0.00007861,0.00003518,0 .00001067,-0.00002612,-0.00233049,-0.00320861,-0.00300614,-0.03160941, -0.05212532,-0.03382306,0.01807815,0.00467457,0.01745773,-0.01861860,- 0.00388397,-0.01724451,0.03321106,0.05467667,-0.00039784,0.00066543,0. 00049932,-0.00087705,0.00131756,-0.00508855,-0.00062394,-0.00002618,-0 .00068210,0.00019396,0.00003084,0.00011135,-0.00007300,0.00009070,-0.0 0004862,-0.00002831,-0.00005411,0.00001915,-0.00000607,-0.00008310,-0. 00001251,0.00001961,-0.00009888,-0.00000486,-0.00138453,-0.00048405,0. 00046536,0.00000820,-0.00003844,0.00003237,0.00001632,-0.00003260,-0.0 0000446,0.00000861,0.00003974,-0.00004164,0.00008191,0.00006603,-0.000 06505,-0.00000072,-0.00003279,-0.00000077,0.00000085,-0.00000821,-0.00 000187,0.00000942,-0.00003616,-0.00001525,-0.00000231,-0.00001246,0.00 000308,0.00003946,0.00001720,0.00004118,-0.00011681,-0.00009597,-0.000 06283,0.00001813,-0.00000361,-0.00001989,-0.00002265,-0.00004099,-0.00 000363,0.00010581,0.00001174,0.00000160,-0.00000360,-0.00002205,-0.000 00379,0.00000271,-0.00000202,-0.00000773,0.00000945,-0.00000725,0.0000 0021,-0.00000633,0.00000162,0.00000380,0.00000633,0.00001222,-0.000001 20,-0.00000149,-0.00000014,-0.00000608,-0.00000004,0.00000082,0.000000 60,0.00000075,-0.00000502,0.00000045,0.00023845,0.00032122,-0.00010199 ,-0.00006096,-0.00002165,0.00003298,0.00000227,-0.00000604,0.00001800, 0.00001134,-0.00007873,-0.00008221,-0.00002330,-0.00002538,0.00005271, 0.01061757,0.00197322,0.01045633,-0.13319092,-0.03447650,-0.18241321,- 0.01109149,-0.00495358,-0.01168496,-0.01030820,0.00033201,-0.01015105, 0.14389716,0.03491734,0.19779846,0.00017890,-0.00007997,0.00026156,0.0 0013124,0.00008958,-0.00016155,-0.00004809,-0.00008360,0.00004815,0.00 007608,-0.00000662,-0.00001781,-0.00002620,0.00000096,-0.00001965,0.00 001637,0.00001325,-0.00001959,-0.00000151,-0.00001175,-0.00000198,-0.0 0089089,-0.00085373,0.00041803,0.00160528,-0.00060886,-0.00150652,0.00 002603,0.00000069,-0.00000199,0.00000655,0.00000051,0.00000676,-0.0001 6441,0.00008463,0.00002450,-0.00001972,0.00002747,-0.00000565,0.000010 23,0.00001734,-0.00000516,0.00000239,0.00000126,0.00000019,0.00000056, -0.00002012,-0.00001248,-0.00000121,-0.00000095,0.00000221,-0.00008121 ,-0.00007620,0.00012277,0.00003092,0.00021541,-0.00004015,-0.00003486, 0.00002423,0.00003146,0.00012992,0.00002742,0.00005056,-0.00019228,-0. 00006282,-0.00006071,0.00001810,0.00005332,-0.00001582,0.00000384,-0.0 0000256,-0.00000020,-0.00002556,0.00001343,-0.00000303,0.00000106,-0.0 0000317,0.00000082,-0.00001851,0.00002474,-0.00002273,-0.00000091,-0.0 0000457,-0.00000334,0.00000275,-0.00000007,-0.00000013,0.00000723,0.00 002031,0.00000971,-0.00092262,0.00119785,-0.00057392,0.00044936,-0.000 49000,0.00030356,0.00003228,0.00002996,0.00014246,0.00100760,-0.000135 50,0.00010003,-0.00026371,-0.00012152,-0.00017217,-0.07889418,0.020290 99,0.01566096,-0.01308636,0.02661846,0.02197169,0.00085696,0.00058121, -0.00068049,-0.00584153,0.00006787,0.00325379,0.00148161,0.00063086,0. 00001291,0.56849214,0.00024160,-0.00017070,0.00005114,0.00088360,-0.00 021782,0.00016596,-0.00019868,-0.00024838,0.00011211,0.00028128,-0.000 04189,-0.00009084,0.00005349,0.00002373,0.00003527,0.00006751,-0.00002 684,-0.00004577,0.00002603,-0.00003321,-0.00004689,0.00041237,-0.00143 786,0.00234466,0.00882522,-0.04373086,-0.00507940,0.00019074,-0.000121 21,0.00012807,0.00007211,0.00001958,0.00007717,-0.00042165,0.00065225, 0.00018208,-0.00007310,0.00011448,0.00003049,0.00001424,0.00005728,0.0 0000707,0.00000260,-0.00000341,0.00000185,0.00001661,-0.00005178,-0.00 003363,-0.00000071,-0.00000484,-0.00000172,-0.00006364,-0.00005397,0.0 0010881,0.00001049,0.00012659,-0.00001550,-0.00001621,0.00001007,0.000 00710,0.00006116,0.00000127,0.00002868,-0.00006971,-0.00004206,-0.0000 2658,0.00000999,0.00003199,-0.00001829,0.00000746,-0.00000181,-0.00000 451,-0.00001542,0.00000639,-0.00000169,-0.00000369,-0.00000041,0.00000 235,0.00000079,0.00001652,-0.00001753,-0.00000018,-0.00000287,-0.00000 846,-0.00000051,-0.00000296,0.00000182,0.00000103,0.00000988,0.0000054 2,-0.00416755,-0.00032694,-0.00265563,0.00086264,-0.00013690,-0.000277 84,-0.00004167,0.00008002,0.00006654,0.00073662,-0.00054743,-0.0014662 3,0.00018768,-0.00039430,0.00030418,0.01739796,-0.13600882,-0.05201977 ,0.00542512,0.00113866,-0.00397061,-0.00060900,0.00004417,0.00052039,- 0.00183000,0.00081164,0.00133912,-0.00090480,0.00012708,0.00061344,0.0 1645633,0.50021188,-0.00040931,0.00025053,-0.00000183,0.00080675,-0.00 045185,0.00037835,-0.00034581,-0.00016611,-0.00000434,0.00006207,-0.00 006203,-0.00001824,-0.00009628,0.00002675,0.00001425,-0.00013699,0.000 11464,0.00005317,-0.00003724,0.00002821,0.00008447,0.00027274,0.002582 28,-0.00293065,-0.00697435,0.02195156,0.00942181,-0.00024492,0.0001008 8,-0.00016175,-0.00011271,-0.00005898,-0.00011573,0.00087449,-0.000901 82,0.00005124,0.00018708,-0.00024735,-0.00013978,-0.00002775,-0.000080 40,-0.00001661,-0.00000286,0.00000764,-0.00000233,-0.00001838,0.000081 81,0.00004697,-0.00000129,0.00000381,0.00000442,0.00005363,0.00004521, -0.00010088,-0.00002151,-0.00005423,0.00003056,0.00000274,-0.00000355, 0.00000727,-0.00001796,0.00000165,-0.00002181,0.00002345,0.00001998,0. 00001014,-0.00000180,-0.00001813,0.00001973,-0.00001023,0.00000084,0.0 0000650,0.00000855,-0.00000159,-0.00000014,0.00000382,-0.00000161,-0.0 0000301,-0.00001301,-0.00001632,0.00001715,0.00000073,0.00000200,0.000 01193,0.00000208,0.00000205,-0.00000384,0.00000140,-0.00000414,-0.0000 0344,0.00409884,0.00025679,0.00170777,-0.00073032,0.00115678,-0.000449 26,-0.00005922,0.00000404,-0.00020213,-0.00220676,0.00032630,0.0012873 5,0.00004480,0.00005051,-0.00004065,0.01590047,-0.05768378,-0.11282764 ,0.00759639,-0.01163563,-0.01090838,-0.00035195,-0.00060222,0.00016639 ,0.00178158,0.00036828,-0.00058636,-0.00152682,0.00038103,0.00103584,0 .01436847,-0.04787394,0.54359713,-0.00004030,0.00000201,0.00002639,-0. 00027943,0.00006405,-0.00003373,0.00009281,0.00009642,-0.00003991,-0.0 0010976,0.00001496,0.00002204,-0.00000745,-0.00000913,-0.00001050,0.00 000758,0.00000339,0.00000123,0.00000143,0.00001064,0.00000529,0.000557 87,-0.00000437,-0.00025402,0.00005270,0.00208571,0.00120566,0.00001619 ,-0.00001239,0.00000504,0.00000024,0.00000822,0.00000435,0.00002863,0. 00003715,0.00000696,-0.00001021,-0.00004295,-0.00000147,-0.00000003,0. 00000635,0.00000076,-0.00000082,0.00000156,0.00000049,0.00000027,0.000 00957,0.00000242,-0.00000019,0.00000204,-0.00000120,0.00000847,0.00000 686,-0.00001519,-0.00000644,-0.00001281,0.00000410,0.00000171,0.000000 15,0.00000175,-0.00000393,0.00000164,-0.00000477,0.00001054,0.00000350 ,0.00000257,-0.00000130,-0.00000376,0.00000244,-0.00000109,0.00000064, 0.00000128,0.00000172,-0.00000046,0.00000034,0.00000104,-0.00000022,-0 .00000082,-0.00000045,-0.00000232,0.00000212,0.00000017,0.00000058,0.0 0000140,0.00000014,0.00000019,-0.00000019,-0.00000013,-0.00000096,-0.0 0000064,0.00040743,-0.00035473,0.00020861,-0.00018988,0.00043889,-0.00 050433,-0.00001517,-0.00001237,-0.00003714,-0.00044145,-0.00041088,0.0 0019774,0.00026307,0.00010228,0.00016295,-0.00180779,0.00543743,-0.004 39561,0.00013875,0.00030811,-0.00021699,-0.00019866,0.00026570,0.00043 013,0.00003735,-0.00016998,-0.00015491,-0.00003357,-0.00006053,-0.0001 6939,-0.04547926,-0.01346373,0.00884864,0.04609987,0.00022684,-0.00011 474,0.00004518,-0.00009679,0.00002723,-0.00008940,0.00001232,0.0000242 9,0.00004600,0.00007097,0.00001386,-0.00002321,0.00008663,-0.00000645, -0.00000945,0.00008027,-0.00010427,-0.00002772,0.00002847,-0.00003693, -0.00006053,-0.00001974,-0.00142853,0.00129034,0.00258251,-0.00689391, -0.00235036,0.00015529,-0.00007177,0.00012149,0.00007254,0.00002302,0. 00007559,-0.00048749,0.00059031,-0.00011085,-0.00010084,0.00017889,0.0 0009042,0.00001751,0.00004688,0.00001171,0.00000184,-0.00000699,0.0000 0065,0.00001387,-0.00006030,-0.00003553,0.00000023,-0.00000473,-0.0000 0214,-0.00003616,-0.00002890,0.00007003,0.00001496,0.00001939,-0.00001 318,0.00000053,-0.00000027,-0.00001182,-0.00000023,-0.00000428,0.00001 522,-0.00001497,-0.00000451,0.00000153,0.00000095,0.00000948,-0.000013 09,0.00000761,-0.00000091,-0.00000690,-0.00000407,-0.00000107,0.000000 12,-0.00000411,0.00000206,0.00000346,0.00000948,0.00000909,-0.00001031 ,-0.00000029,-0.00000093,-0.00000925,-0.00000104,-0.00000088,0.0000028 3,-0.00000127,0.00000059,0.00000185,-0.00253749,0.00053632,-0.00118385 ,0.00037359,-0.00059261,0.00027093,0.00002772,-0.00003175,0.00005394,0 .00159490,0.00060338,-0.00079147,-0.00002400,0.00008483,0.00003207,-0. 00272946,-0.01859872,0.01778230,-0.00092631,0.00087582,0.00126881,0.00 047491,0.00022715,-0.00050357,-0.00021515,0.00036377,-0.00016840,0.000 11527,-0.00005880,-0.00004840,-0.01283748,-0.22406954,0.12066296,0.013 24997,0.24572671,0.00001719,-0.00001640,0.00001951,-0.00038238,0.00010 399,-0.00008818,0.00013844,0.00014001,-0.00004083,-0.00014067,0.000019 85,0.00001288,0.00001006,-0.00001026,-0.00001068,0.00001502,0.00001637 ,-0.00000918,0.00000113,0.00001425,-0.00000122,-0.00018004,-0.00035438 ,0.00054897,0.00172471,-0.00398872,-0.00061423,0.00001781,-0.00000024, -0.00000030,0.00000383,0.00001053,0.00001010,-0.00011251,0.00005242,0. 00004444,-0.00002067,-0.00001496,0.00001375,0.00000186,0.00000851,0.00 000007,-0.00000004,0.00000147,0.00000058,-0.00000188,0.00000335,0.0000 0064,0.00000012,0.00000196,-0.00000111,-0.00000254,-0.00000512,0.00000 047,-0.00000064,0.00001524,0.00000042,-0.00000268,0.00000266,0.0000045 3,0.00001038,0.00000277,0.00000030,-0.00000724,-0.00000469,-0.00000417 ,0.00000035,0.00000298,-0.00000071,-0.00000006,0.00000019,0.00000149,- 0.00000161,0.00000178,-0.00000017,0.00000129,-0.00000065,-0.00000074,- 0.00000119,0.00000099,-0.00000138,-0.00000002,-0.00000041,0.00000055,0 .00000009,-0.00000039,-0.00000021,0.00000028,0.00000201,0.00000042,-0. 00066212,-0.00036669,-0.00026726,0.00021707,-0.00023583,0.00013113,0.0 0000375,0.00000418,0.00002605,0.00023174,0.00004897,-0.00001862,-0.000 11529,-0.00001349,-0.00008607,-0.00148041,-0.01470203,0.00850339,-0.00 019382,-0.00016714,0.00045394,0.00008162,0.00000983,-0.00021402,-0.000 25939,0.00005284,0.00018759,0.00008783,0.00017113,-0.00000228,0.008785 03,0.12393288,-0.12985916,-0.01082537,-0.13253190,0.13868109,0.0000466 5,-0.00006508,0.00001661,-0.00088891,0.00061954,-0.00045408,0.00005468 ,-0.00000185,-0.00003167,-0.00002629,0.00004485,0.00007771,-0.00002240 ,-0.00002262,-0.00001502,-0.00000459,-0.00002064,0.00000750,-0.0000029 6,-0.00002370,-0.00000426,0.00005491,-0.00003117,0.00003523,0.00029615 ,-0.00018313,0.00016571,0.00000863,-0.00000428,0.00000807,0.00000403,- 0.00000217,0.00000891,-0.00000289,0.00003849,-0.00002776,0.00000466,0. 00004788,-0.00002321,0.00000307,-0.00000640,0.00000081,0.00000055,-0.0 0000299,-0.00000063,0.00000255,-0.00001122,-0.00000635,0.00000124,-0.0 0000342,0.00000133,-0.00000324,0.00000332,0.00000760,0.00000107,-0.000 00634,-0.00000092,0.00000172,-0.00000249,-0.00000462,-0.00000726,-0.00 000334,-0.00000045,0.00000727,0.00000250,0.00000261,-0.00000019,-0.000 00149,-0.00000142,0.00000089,-0.00000020,-0.00000138,0.00000085,-0.000 00191,0.00000010,-0.00000180,0.00000095,0.00000065,0.00000286,0.000000 26,-0.00000018,-0.00000030,0.00000032,-0.00000141,-0.00000044,0.000000 37,0.00000035,-0.00000028,-0.00000223,-0.00000034,0.00004286,-0.000293 88,-0.00008299,0.00003872,0.00000086,-0.00001285,-0.00000256,0.0000018 5,0.00000620,-0.00037191,-0.00011659,0.00002796,0.00010769,0.00008238, -0.00005557,0.00317705,0.00069888,0.00657515,0.00107958,-0.00004561,0. 00042875,0.00001465,-0.00005633,0.00003140,0.00004993,-0.00013832,-0.0 0005826,0.00010228,0.00004155,-0.00016669,-0.15961510,-0.01237293,-0.1 3184000,0.00160461,-0.00018464,0.00429172,0.16914588,-0.00001521,0.000 01808,0.00001787,-0.00012212,-0.00029355,0.00024023,0.00023172,0.00016 665,-0.00002964,-0.00021964,0.00002546,0.00000225,-0.00000233,-0.00001 133,-0.00001420,0.00000207,0.00003861,-0.00000127,-0.00000443,0.000034 91,0.00001816,0.00008300,0.00003972,-0.00011732,-0.00017398,0.00293458 ,0.00012836,-0.00001204,0.00001839,-0.00002276,-0.00001224,0.00001580, -0.00000987,0.00001756,-0.00007511,0.00002090,-0.00000438,-0.00009159, -0.00000331,0.00000110,0.00000461,-0.00000054,-0.00000203,0.00000515,0 .00000055,-0.00000612,0.00002592,0.00001087,-0.00000082,0.00000572,-0. 00000198,0.00001007,0.00000537,-0.00003078,-0.00000036,-0.00000050,0.0 0000389,-0.00000245,0.00000209,0.00000837,0.00000638,0.00000451,-0.000 00678,-0.00001364,0.00000288,-0.00000264,-0.00000131,-0.00000155,0.000 00535,-0.00000280,0.00000082,0.00000396,0.00000074,0.00000194,0.000000 39,0.00000457,-0.00000171,-0.00000218,-0.00000657,-0.00000273,0.000002 41,-0.00000009,0.00000035,0.00000411,0.00000178,0.00000103,-0.00000132 ,0.00000135,0.00000144,0.00000012,0.00025840,-0.00019279,0.00024772,-0 .00000860,0.00005270,-0.00009433,0.00000670,-0.00001407,-0.00000841,-0 .00026978,0.00000704,0.00032593,0.00007370,0.00004609,-0.00005556,-0.0 1858245,-0.00366280,-0.02131343,-0.00127454,0.00072112,0.00105025,0.00 009807,-0.00000809,0.00005935,-0.00005966,-0.00006256,0.00029993,0.000 41050,0.00023742,-0.00001655,-0.01047937,-0.04594981,-0.01127833,0.017 98525,0.00283013,0.01925487,0.01213998,0.04949050,0.00006674,-0.000023 59,0.00005137,-0.00107236,0.00074552,-0.00053792,0.00026409,0.00015381 ,-0.00008221,-0.00017974,0.00004342,0.00004870,-0.00002180,-0.00001326 ,-0.00001270,0.00001680,0.00001467,-0.00000441,-0.00000273,0.00001835, 0.00000864,0.00010181,-0.00015269,-0.00002578,0.00045803,0.00141882,0. 00096492,0.00000562,0.00000968,-0.00000153,0.00000267,0.00001955,-0.00 000253,-0.00004810,-0.00000685,-0.00000811,-0.00002811,-0.00005585,-0. 00001098,0.00000313,0.00000648,-0.00000063,-0.00000099,0.00000260,0.00 000062,-0.00000226,0.00001088,0.00000434,-0.00000056,0.00000274,-0.000 00153,0.00000124,0.00000160,-0.00001250,0.00000516,-0.00000077,-0.0000 0120,-0.00000181,0.00000172,0.00000416,0.00000428,0.00000086,-0.000004 56,-0.00001487,0.00000173,-0.00000227,-0.00000061,-0.00000115,0.000001 29,-0.00000117,0.00000048,0.00000211,0.00000028,0.00000157,0.00000030, 0.00000270,-0.00000089,-0.00000029,-0.00000486,-0.00000019,0.00000034, -0.00000013,0.00000019,0.00000158,0.00000184,0.00000108,-0.00000050,0. 00000134,0.00000081,0.00000042,-0.00008042,-0.00035897,0.00015573,-0.0 0007722,0.00004970,-0.00013901,0.00000438,-0.00001233,-0.00000104,0.00 002937,-0.00024694,0.00009204,0.00000699,-0.00004182,0.00002233,-0.012 55212,0.00096077,-0.01567043,-0.00124483,0.00068603,0.00053022,0.00000 846,-0.00006989,-0.00002723,0.00008569,0.00001992,0.00033721,0.0007521 7,-0.00011317,-0.00022440,-0.12982022,-0.01400298,-0.19699696,-0.01002 054,-0.00351536,-0.01125705,0.14236478,0.01768092,0.21440063,0.0000551 1,-0.00002164,0.00003721,-0.00031778,0.00016909,-0.00014571,0.00015785 ,0.00009614,-0.00004283,-0.00011148,0.00001670,0.00000424,-0.00002552, 0.00000072,-0.00000294,0.00003625,0.00002878,-0.00002371,0.00000230,0. 00002839,0.00000651,0.00056081,0.00002138,-0.00000522,-0.00020105,-0.0 0022208,0.00027549,0.00003419,-0.00001389,0.00000996,0.00001012,0.0000 2017,0.00000272,-0.00003678,0.00008466,0.00003296,-0.00002156,-0.00009 803,-0.00000274,0.00000479,0.00002585,-0.00000064,-0.00000165,0.000005 16,0.00000146,-0.00000155,0.00000794,-0.00000007,-0.00000154,0.0000039 2,-0.00000198,-0.00001324,-0.00002606,0.00001490,0.00001801,0.00004564 ,-0.00000820,-0.00001031,0.00000785,0.00001072,0.00003711,0.00000194,0 .00000228,-0.00004423,-0.00001817,-0.00001556,0.00000375,0.00001295,-0 .00000296,0.00000005,-0.00000039,0.00000239,-0.00000672,0.00000698,-0. 00000049,0.00000337,-0.00000239,-0.00000076,-0.00000797,0.00000519,-0. 00000540,0.00000046,-0.00000141,0.00000044,0.00000156,-0.00000124,-0.0 0000026,0.00000139,0.00000778,0.00000259,0.00005674,-0.00034203,0.0000 7889,-0.00004955,0.00027166,-0.00044302,-0.00000707,0.00000851,-0.0000 3740,-0.00049190,-0.00077183,-0.00020982,0.00019431,-0.00100828,0.0000 1225,-0.00858867,-0.00277794,0.00137841,0.00082728,0.00288728,0.001049 44,0.00016809,-0.00016767,-0.00011713,-0.00052583,-0.00018152,0.000573 59,0.00040122,-0.00008501,-0.00009878,-0.27111354,-0.01757058,0.087872 81,-0.00066020,0.00120489,-0.00130775,-0.01593214,-0.00146997,0.009848 32,0.29436186,-0.00009049,0.00006634,-0.00010106,-0.00000902,0.0000187 2,0.00004805,-0.00000877,-0.00000164,-0.00000329,-0.00001168,-0.000008 30,0.00001081,-0.00000780,0.00000183,0.00000792,-0.00004492,0.00003051 ,0.00001662,-0.00000822,0.00000500,0.00001310,-0.00032429,0.00037089,- 0.00016456,-0.00014323,0.00299359,-0.00020988,-0.00004853,0.00002169,- 0.00002918,-0.00002115,-0.00000840,-0.00001854,0.00012841,-0.00017906, 0.00005735,0.00003975,-0.00001871,-0.00001515,-0.00001126,-0.00002764, -0.00000380,-0.00000059,0.00000002,-0.00000075,-0.00000513,0.00001740, 0.00001325,0.00000085,0.00000022,0.00000133,0.00002947,0.00002760,-0.0 0004834,-0.00000709,-0.00006639,0.00001206,0.00000974,-0.00000711,-0.0 0000764,-0.00003828,-0.00000570,-0.00001584,0.00004986,0.00002176,0.00 001668,-0.00000511,-0.00001730,0.00000731,-0.00000258,0.00000070,0.000 00096,0.00000836,-0.00000406,0.00000064,0.00000012,0.00000079,-0.00000 051,0.00000328,-0.00000834,0.00000876,0.00000008,0.00000130,0.00000279 ,-0.00000059,0.00000087,-0.00000059,-0.00000153,-0.00000635,-0.0000030 9,0.00037818,-0.00009823,0.00034203,-0.00003512,-0.00026251,0.00016827 ,-0.00001567,-0.00000089,-0.00003504,-0.00018185,-0.00116862,0.0000575 9,-0.00047630,-0.00178118,-0.00015164,0.02552577,0.00084278,-0.0096274 9,0.00044451,-0.00454553,-0.00255859,-0.00003494,0.00021330,-0.0002321 0,0.00152808,0.00029096,-0.00102992,-0.00024505,-0.00013055,0.00006029 ,-0.01964509,-0.04657740,0.00717708,-0.02505641,-0.00114266,0.00829941 ,-0.00150050,-0.00167300,0.00119286,0.01980099,0.05160753,0.00000309,0 .00002756,-0.00006473,-0.00026753,0.00018362,-0.00006522,0.00011746,0. 00005874,-0.00001464,-0.00006160,0.00001279,0.00002076,0.00000729,-0.0 0001163,-0.00000222,-0.00001071,-0.00001247,0.00001045,-0.00000116,0.0 0000307,-0.00000054,-0.00024637,0.00011807,-0.00004650,-0.00069085,0.0 0080548,-0.00009299,-0.00001981,0.00001564,-0.00000333,-0.00000234,0.0 0000756,-0.00000973,0.00001721,-0.00006566,-0.00002046,-0.00000680,0.0 0002056,0.00001371,-0.00000458,-0.00001128,0.00000181,-0.00000010,-0.0 0000137,-0.00000033,-0.00000160,0.00000382,0.00000494,0.00000079,0.000 00032,0.00000002,0.00002359,0.00002828,-0.00003887,-0.00001033,-0.0000 6485,0.00001031,0.00001241,-0.00000859,-0.00000995,-0.00004341,-0.0000 0604,-0.00001418,0.00005545,0.00002201,0.00001995,-0.00000647,-0.00001 744,0.00000527,-0.00000108,0.00000102,-0.00000034,0.00000855,-0.000005 00,0.00000131,-0.00000030,0.00000146,-0.00000009,0.00000631,-0.0000079 7,0.00000730,0.00000012,0.00000169,0.00000105,-0.00000081,0.00000084,0 .00000021,-0.00000208,-0.00000723,-0.00000313,0.00000759,0.00004666,0. 00011457,-0.00012187,-0.00015810,0.00020114,0.00001030,-0.00001227,0.0 0000386,0.00044478,0.00048670,0.00010510,-0.00021168,0.00019744,0.0001 5983,0.01735396,0.00401832,-0.00853963,0.00014153,-0.00432037,-0.00189 769,-0.00038606,-0.00010258,0.00026139,0.00151831,-0.00008325,-0.00022 299,0.00008022,0.00008371,0.00007834,0.08682186,0.00570637,-0.07970095 ,0.01584910,-0.00056127,-0.00647969,-0.02241631,-0.00194305,0.01004911 ,-0.09840556,-0.00524104,0.08510104,0.00030409,-0.00012714,0.00007605, -0.00010078,-0.00002329,-0.00029147,0.00007971,0.00004506,-0.00002565, 0.00003176,0.00001395,-0.00006063,0.00002661,0.00001015,0.00002045,0.0 0002105,0.00000450,-0.00000012,0.00000788,-0.00000302,-0.00002387,-0.0 0107244,-0.00137424,0.00101928,0.00291884,0.00303677,-0.00104291,0.000 06695,-0.00000824,0.00004998,0.00003074,0.00001418,0.00002761,-0.00038 302,0.00017816,-0.00011444,-0.00005466,0.00003758,0.00003045,0.0000053 2,0.00001107,-0.00000007,0.,-0.00000086,0.00000075,-0.00000259,-0.0000 1137,-0.00000754,0.00000001,0.00000076,-0.00000088,-0.00001285,-0.0000 1121,0.00001070,0.00003848,-0.00002703,-0.00000702,-0.00000233,-0.0000 0092,-0.00000488,-0.00001106,-0.00001570,-0.00000109,-0.00003464,-0.00 000318,0.00000391,0.00000051,0.00000232,-0.00000380,0.00000204,-0.0000 0035,-0.00000139,-0.00000051,-0.00000027,0.00000047,0.00000116,-0.0000 0004,0.00000103,-0.00000023,0.00000330,-0.00000372,-0.00000099,-0.0000 0048,-0.00000215,0.00000113,0.00000290,0.00000040,0.00000124,-0.000000 09,0.00000111,-0.00162705,0.00110834,-0.00025805,0.00031827,-0.0010054 6,0.00046229,-0.00000245,-0.00016303,-0.00011958,0.00226893,-0.0002186 5,-0.00053502,-0.00043332,0.00023429,0.00024812,-0.12084560,-0.0070452 9,-0.05469800,-0.03491459,-0.00642673,-0.02369115,0.00056673,0.0010458 7,-0.00172083,0.00174750,-0.00019690,-0.00100775,-0.00554525,-0.000387 72,0.00226163,0.00364750,-0.00179857,0.00342577,-0.00001272,-0.0000806 4,-0.00002146,0.00026398,0.00208771,0.00205007,0.00074015,0.00076577,0 .00116796,0.53621330,0.00040530,-0.00005336,0.00001615,-0.00032001,0.0 0007753,-0.00020805,0.00012133,0.00008682,0.00006466,0.00006486,0.0000 3272,-0.00003969,0.00014684,-0.00002492,-0.00000245,0.00021853,-0.0002 4675,-0.00005923,0.00004694,-0.00007460,-0.00011193,0.00016025,-0.0043 8973,0.00049337,0.02353816,-0.01118770,0.03129998,0.00018908,-0.000039 33,0.00017139,0.00010554,0.00003942,0.00011320,-0.00110857,0.00073294, -0.00078834,-0.00017835,0.00028042,0.00020060,0.00003864,0.00010132,0. 00003264,0.00000314,-0.00001161,0.00000250,0.00002479,-0.00010664,-0.0 0007871,0.00000169,-0.00000811,-0.00000530,-0.00000902,-0.00003979,0.0 0011518,-0.00017527,0.00007415,0.00001481,0.00001971,-0.00000326,-0.00 001675,0.00001941,-0.00002610,0.00000694,0.00034122,-0.00007113,-0.000 01076,-0.00001091,-0.00000171,-0.00002184,0.00001354,-0.00000029,-0.00 001099,-0.00000047,-0.00000225,-0.00000006,-0.00000914,0.00000395,0.00 000475,0.00002908,0.00001663,-0.00001541,0.00000007,-0.00000209,-0.000 01719,-0.00000315,-0.00001430,0.00000151,-0.00000879,0.00000019,0.0000 0074,-0.00462579,0.00270211,0.00339561,0.00111877,-0.00028850,0.000499 70,-0.00005315,-0.00008150,-0.00008569,0.00184207,0.00070926,0.0017600 2,0.00040896,-0.00060772,0.00034531,-0.01151606,-0.07022261,-0.0149594 6,-0.00200303,-0.00018596,-0.00206975,-0.00102737,-0.00008808,-0.00016 408,0.00083497,0.00011243,0.00028415,-0.00048724,0.00010667,0.00029778 ,-0.01867837,-0.00454204,-0.02405416,-0.00027518,0.00082479,0.00008583 ,0.00085800,-0.00478671,-0.00408969,-0.00027810,0.00106018,0.00092301, -0.00289571,0.57354772,-0.00028851,0.00010314,-0.00011853,0.00012231,- 0.00000531,0.00023333,-0.00005338,-0.00005792,0.00005850,0.00002812,0. 00000200,0.00004311,0.00001921,-0.00000911,-0.00001759,-0.00008793,0.0 0003225,0.00001274,-0.00000530,-0.00000851,0.00000035,0.00010135,0.001 55512,-0.00000422,-0.01556166,0.01279412,-0.02514236,-0.00001848,-0.00 003016,-0.00000403,-0.00001634,-0.00001534,-0.00000734,0.00029868,-0.0 0002379,0.00031770,0.00006287,0.00008587,0.00000926,-0.00001998,-0.000 04146,-0.00000372,0.00000236,-0.00000302,-0.00000130,-0.00000443,-0.00 000689,0.00001327,0.00000342,-0.00000463,0.00000405,0.00004500,0.00002 380,-0.00002530,-0.00013333,0.00001260,0.00003826,0.00002089,-0.000010 62,-0.00000930,-0.00001657,-0.00000859,-0.00001513,0.00028216,-0.00001 041,-0.00000289,-0.00001056,-0.00001940,0.00000592,-0.00000075,0.00000 043,-0.00000202,0.00000895,-0.00000528,-0.00000023,-0.00000474,0.00000 228,-0.00000006,0.00001264,-0.00000625,0.00001003,0.00000030,0.0000005 8,-0.00000038,-0.00000168,-0.00000908,-0.00000369,-0.00000589,-0.00000 659,-0.00000412,0.00212347,-0.00226206,-0.00158303,-0.00101284,-0.0003 2833,0.00009203,0.00007353,-0.00005413,0.00005748,-0.00039012,0.000070 04,-0.00127320,-0.00019159,0.00076489,-0.00068978,-0.05117870,-0.01021 081,-0.13141039,0.00253327,-0.00042067,0.00865852,0.00076282,0.0001490 3,0.00012617,0.00096869,0.00035888,0.00011746,0.00400882,0.00074273,-0 .00078029,-0.01483405,-0.01050205,-0.02152148,-0.00027547,0.00118871,0 .00038934,0.00085019,-0.00268727,-0.00124993,-0.00079010,0.00154954,0. 00102497,-0.05291174,-0.00755121,0.50288368,-0.00012069,0.00002252,-0. 00000076,0.00007892,-0.00001185,0.00009509,-0.00002724,-0.00001787,-0. 00001083,-0.00001572,-0.00000651,0.00001256,-0.00002256,0.00000015,0.0 0000113,-0.00000476,0.00001613,0.00000475,-0.00000442,0.00001067,0.000 01624,0.00067970,0.00081342,-0.00024711,-0.00402564,0.00112715,-0.0047 6958,-0.00002809,0.00000043,-0.00002404,-0.00001490,-0.00000495,-0.000 01512,0.00020132,-0.00007746,0.00006825,0.00003373,-0.00006446,-0.0000 2510,-0.00000183,-0.00000345,-0.00000106,-0.00000099,0.00000210,0.0000 0004,-0.00000093,0.00001513,0.00000682,-0.00000119,0.00000179,-0.00000 102,0.00001373,0.00001279,-0.00002258,-0.00001400,-0.00000948,0.000005 13,0.00000084,0.00000010,0.00000335,-0.00000208,0.00000200,-0.00000622 ,0.00002246,0.00000238,-0.00000037,-0.00000145,-0.00000533,0.00000461, -0.00000220,0.00000066,0.00000164,0.00000252,-0.00000098,0.00000026,0. 00000097,-0.00000028,-0.00000100,-0.00000248,-0.00000342,0.00000371,0. 00000014,0.00000100,0.00000261,0.00000071,0.00000012,-0.00000084,0.000 00028,-0.00000150,-0.00000066,0.00120218,-0.00103332,-0.00048745,-0.00 026926,0.00078671,-0.00010525,0.00000674,0.00003682,0.00002555,-0.0010 1113,-0.00048997,0.00093551,0.00037573,-0.00024304,-0.00016544,0.00067 229,0.01640719,-0.01054142,0.00037404,0.00085485,-0.00053011,-0.001027 86,-0.00027866,-0.00042307,-0.00004642,0.00004457,0.00008686,0.0002801 6,-0.00000353,0.00013300,0.00037529,0.00038759,0.00067273,0.00011383,- 0.00026656,0.00005444,-0.00011561,0.00007472,0.00023632,0.00000413,-0. 00013414,0.00001994,-0.04673495,-0.02215730,0.01598198,0.05142717,0.00 006399,-0.00002049,0.00003098,-0.00000934,0.00001874,-0.00005470,0.000 01670,-0.00000187,0.00002494,0.00002929,0.00000792,-0.00000931,0.00003 350,-0.00000423,-0.00000350,0.00004689,-0.00004178,-0.00001215,0.00001 172,-0.00000824,-0.00002343,0.00004622,-0.00035663,0.00016771,-0.00003 164,0.00042712,0.00090159,0.00004865,-0.00002007,0.00004228,0.00002607 ,0.00000755,0.00002554,-0.00016722,0.00019893,-0.00011065,-0.00004310, 0.00005110,0.00003539,0.00000821,0.00002314,0.00000456,0.00000012,-0.0 0000177,-0.00000002,0.00000548,-0.00002304,-0.00001327,-0.00000086,-0. 00000159,-0.00000140,-0.00001885,-0.00001190,0.00002535,0.00002108,0.0 0000078,-0.00000675,0.00000433,-0.00000248,-0.00000805,-0.00000646,-0. 00000162,0.00000551,-0.00003833,0.00000484,0.00001003,0.00000102,0.000 00388,-0.00000409,0.00000324,-0.00000039,-0.00000355,-0.00000167,-0.00 000017,0.00000011,-0.00000128,0.00000058,0.00000155,0.00000038,0.00000 234,-0.00000283,0.00000156,-0.00000004,-0.00000463,0.00000010,0.000000 78,0.00000252,0.00000001,0.00000013,0.00000044,-0.00071337,0.00079877, -0.00018515,-0.00000089,-0.00012309,0.00009202,0.00001220,-0.00002134, 0.00000363,0.00072817,0.00042011,-0.00031278,0.00000867,-0.00006858,-0 .00006903,-0.00093949,-0.00040452,-0.00322908,-0.00069734,-0.00004339, -0.00045328,0.00007981,0.00026813,-0.00029818,0.00000204,0.00001266,0. 00013260,0.00011361,0.00029096,-0.00021797,-0.00011521,-0.00001215,-0. 00031666,-0.00025615,0.00003638,-0.00013272,0.00012347,0.00022148,0.00 008613,0.00009726,-0.00000229,-0.00000121,-0.01992955,-0.21580580,0.12 643460,0.02330397,0.23229950,-0.00019417,0.00006014,-0.00004491,0.0001 0483,-0.00002536,0.00012006,-0.00004619,-0.00002819,-0.00003847,-0.000 04779,-0.00001625,0.00002173,-0.00007114,0.00000688,0.00000547,-0.0001 0353,0.00012098,0.00002554,-0.00002351,0.00003260,0.00005238,-0.000190 63,0.00165576,-0.00050849,-0.00466605,0.00200770,-0.00466638,-0.000100 14,0.00002946,-0.00008946,-0.00005384,-0.00001843,-0.00005821,0.000493 58,-0.00040227,0.00034335,0.00009328,-0.00012804,-0.00008748,-0.000020 42,-0.00004928,-0.00001493,-0.00000111,0.00000522,-0.00000086,-0.00001 206,0.00004854,0.00003489,0.,0.00000308,0.00000332,0.00001822,0.000018 45,-0.00005043,0.00000986,-0.00000540,0.00000899,-0.00000303,0.0000011 0,0.00000997,0.00000428,0.00000560,-0.00000884,-0.00003489,0.00000382, 0.00000222,0.00000172,-0.00000284,0.00000989,-0.00000612,0.00000032,0. 00000552,0.00000123,0.00000168,-0.00000039,0.00000332,-0.00000176,-0.0 0000263,-0.00001065,-0.00000722,0.00000773,0.00000089,0.00000038,0.000 00752,0.00000098,0.00000183,-0.00000136,0.00000178,0.00000062,-0.00000 119,0.00193119,-0.00123616,-0.00081995,-0.00038262,0.00019089,-0.00025 080,-0.00000579,0.00004891,-0.00000007,-0.00118397,-0.00043234,0.00041 082,-0.00009545,0.00003860,0.00016808,0.00518867,0.01992767,-0.0127843 8,0.00175067,0.00068600,0.00052628,-0.00025796,-0.00042615,0.00065497, -0.00008861,-0.00009450,0.00000765,0.00022851,-0.00042680,0.00009051,0 .00065508,0.00058545,0.00080413,-0.00016271,-0.00072221,-0.00038696,-0 .00006188,-0.00015506,0.00038673,-0.00004680,-0.00002759,-0.00004264,0 .01398497,0.12424566,-0.13780504,-0.01401245,-0.13793189,0.14952778,0. 00010287,-0.00006011,0.00009243,-0.00008218,0.00002789,-0.00016515,0.0 0006189,0.00003826,-0.00003808,-0.00003479,0.00000801,-0.00002103,-0.0 0002210,0.00000578,0.00000296,0.00007602,-0.00001618,-0.00002630,0.000 00991,0.00001544,-0.00000149,0.00073943,-0.00026113,-0.00015692,0.0000 2716,-0.00085443,0.00060457,0.00002840,-0.00000194,0.00000616,0.000013 07,0.00001358,0.00000705,-0.00009422,0.00010814,-0.00010943,-0.0000336 3,-0.00009637,-0.00000470,0.00001513,0.00004042,0.00000471,-0.00000165 ,0.00000444,0.00000158,0.00000389,0.00000144,-0.00001051,-0.00000308,0 .00000340,-0.00000429,-0.00001531,-0.00002744,0.00002036,0.00001727,0. 00003441,-0.00000850,-0.00000922,0.00000707,0.00000798,0.00003178,-0.0 0000140,0.00000354,-0.00004158,-0.00001994,-0.00001559,0.00000367,0.00 001267,-0.00000393,0.00000090,-0.00000053,0.00000128,-0.00000658,0.000 00618,-0.00000049,0.00000298,-0.00000216,-0.00000043,-0.00000620,0.000 00594,-0.00000627,0.00000033,-0.00000137,-0.00000086,0.00000135,-0.000 00132,0.00000008,0.00000107,0.00000765,0.00000256,0.00012034,-0.000296 79,0.00019153,0.00024516,0.00067424,-0.00006018,0.00000225,0.00002915, 0.00000647,-0.00075044,-0.00009094,0.00124369,0.00102341,-0.00063967,0 .00052664,-0.01950546,-0.00123121,0.01066666,-0.00267679,-0.00052709,- 0.00581837,0.00048520,0.00011620,-0.00005471,0.00034299,0.00006571,0.0 0002945,-0.00148394,-0.00018803,0.00089055,0.00089551,0.00094296,0.001 29654,-0.00001321,0.00000647,-0.00010242,0.00027194,0.00022123,-0.0000 9552,0.00035479,-0.00056510,-0.00053529,-0.28049362,-0.00953992,0.0808 0868,-0.00157603,0.00133071,-0.00059481,0.30642224,-0.00001899,0.00001 894,0.00003145,0.00001884,-0.00000700,-0.00001847,-0.00000041,-0.00000 066,-0.00000951,-0.00001464,-0.00000517,-0.00000087,-0.00002390,0.0000 0548,0.00000109,-0.00001921,0.00002222,0.00000682,-0.00000599,0.000004 19,0.00001371,-0.00015667,0.00013316,-0.00002546,0.00008778,0.00025768 ,-0.00082920,-0.00002694,0.00001430,-0.00002583,-0.00001227,-0.0000041 5,-0.00001518,0.00006068,-0.00009832,0.00003910,0.00001238,-0.00003878 ,-0.00003331,-0.00000196,-0.00000816,-0.00000087,-0.00000011,0.0000015 4,0.00000034,-0.00000215,0.00001668,0.00000563,-0.00000006,0.00000125, 0.00000043,0.00000126,0.00000706,-0.00001506,0.00002303,-0.00000895,-0 .00000399,-0.00000351,0.00000081,0.00000333,-0.00000084,0.00000259,-0. 00000078,-0.00006300,0.00001811,0.00000209,0.00000135,-0.00000008,0.00 000263,-0.00000189,0.00000009,0.00000195,0.00000017,0.00000030,0.00000 010,0.00000131,-0.00000060,-0.00000077,-0.00000299,-0.00000189,0.00000 134,-0.00000062,0.00000025,0.00000261,0.00000015,0.00000287,-0.0000002 0,0.00000167,-0.00000014,0.,0.00007876,-0.00007011,0.00000246,0.000091 60,-0.00012103,-0.00000217,-0.00000918,0.00001873,0.00000700,0.0000119 2,-0.00046643,0.00098828,0.00023508,-0.00033888,0.00155525,-0.00188189 ,-0.00286959,0.00173938,-0.00075891,-0.00002472,-0.00050690,0.00016291 ,0.00034972,-0.00045212,-0.00031881,0.00016931,0.00021637,-0.00034709, 0.00077506,0.00004262,-0.00062843,0.00023361,0.00050302,-0.00004053,-0 .00004310,0.00009868,0.00013178,-0.00005275,0.00006148,0.00002929,0.00 012420,-0.00019891,-0.01023568,-0.04522870,0.00267415,-0.02439261,-0.0 0045271,0.00724785,0.01271912,0.04594827,0.00006907,-0.00006488,0.0000 2880,-0.00001028,-0.00001953,-0.00003014,0.00000458,0.00001135,-0.0000 1418,0.00000347,0.00000088,-0.00001921,0.00000822,0.00000425,0.0000054 2,0.00001332,-0.00000222,0.00000106,0.00000138,0.00000145,-0.00000303, 0.00014594,-0.00021025,0.00022104,0.00120551,-0.00138407,0.00199140,0. 00003005,-0.00001456,0.00002032,0.00001026,0.00000703,0.00001051,-0.00 007353,0.00008177,-0.00003433,-0.00001753,-0.00000611,0.00000704,0.000 00237,0.00000873,0.00000142,0.00000003,0.00000030,0.00000038,0.0000004 5,-0.00000021,-0.00000239,-0.00000020,0.00000120,-0.00000097,-0.000005 12,0.00000012,0.00000346,0.00001404,-0.00000141,-0.00000451,-0.0000047 0,0.00000268,0.00000252,0.00000569,-0.00000371,-0.00000040,-0.00004392 ,0.00000942,-0.00000366,0.00000045,0.00000105,-0.00000039,0.00000005,0 .00000030,0.00000008,-0.00000023,-0.00000048,0.00000034,0.00000067,0.0 0000003,0.00000004,-0.00000139,0.00000135,-0.00000142,-0.00000087,0.00 000048,0.00000033,0.00000077,0.00000243,0.00000018,0.00000165,-0.00000 042,0.00000103,-0.00021759,0.00040842,0.00004549,-0.00000679,0.0000769 2,-0.00018218,-0.00000613,-0.00003988,-0.00003606,0.00018771,0.0006608 4,-0.00161184,-0.00049335,0.00176850,-0.00301145,-0.02387856,-0.001279 29,0.00770219,-0.00278848,-0.00017581,-0.00374223,0.00003791,-0.000302 97,0.00005000,-0.00004789,0.00013035,-0.00009342,-0.00155645,-0.000210 48,0.00081678,-0.00020553,0.00107299,0.00190037,0.00011170,-0.00012889 ,0.00000230,0.00015371,0.00026733,0.00013579,0.00055444,0.00009907,-0. 00019952,0.08341643,0.00294712,-0.07482012,0.01730826,-0.00115042,-0.0 0629878,-0.08890689,-0.00526328,0.08294206,0.00000543,-0.00000435,-0.0 0000990,-0.00000579,-0.00000549,0.00002942,0.00000436,0.00000771,0.000 00894,0.00000635,0.00000306,0.00000415,0.00001094,-0.00000277,0.000001 46,0.00000395,-0.00001951,0.00000733,0.00000202,-0.00000594,0.00000098 ,0.00000161,-0.00008949,0.00000916,0.00095938,-0.00087602,0.00161127,0 .00000746,-0.00000661,0.00001445,0.00000513,0.00000087,0.00000643,-0.0 0002351,0.00004991,-0.00004400,0.00000833,0.00003475,0.00001377,-0.000 00186,-0.00000507,0.00000170,0.00000042,-0.00000158,0.00000031,-0.0000 0275,-0.00000264,-0.00000192,0.00000147,-0.00000082,-0.00000010,0.0000 5531,0.00002859,-0.00000992,-0.00022376,0.00004030,0.00003143,0.000024 44,-0.00000652,0.00000194,0.00002895,-0.00002084,-0.00001568,0.0003301 8,-0.00003227,-0.00001049,-0.00001542,-0.00002625,0.00000748,-0.000000 69,0.00000172,-0.00000164,0.00001188,-0.00000559,0.00000043,-0.0000016 0,0.00000157,0.,0.00000006,0.00000022,0.00000606,-0.00000039,0.0000019 0,-0.00000027,0.00000431,-0.00000463,-0.00000377,-0.00000070,-0.000005 74,-0.00000151,-0.00015155,0.00033511,0.00033526,0.00009382,-0.0001250 2,-0.00008605,-0.00000724,-0.00000517,-0.00001047,-0.00019777,0.000095 82,0.00000004,0.00005891,0.00015392,-0.00010889,0.00281113,-0.01834326 ,-0.01104586,0.00157177,-0.00065469,-0.00034525,0.00000559,-0.00006784 ,0.00012135,-0.00029365,0.00026922,-0.00002745,0.00016637,0.00018527,0 .00011733,-0.00277466,0.00010064,-0.00306468,-0.00013125,0.00019039,0. 00010688,0.00060420,-0.00098638,-0.00106446,0.00013633,-0.00004634,-0. 00021411,-0.05701933,0.04485689,0.02870739,-0.00079454,-0.00317408,-0. 00202415,-0.00444943,0.02528701,0.01498396,0.05918447,-0.00002846,0.00 003164,-0.00001461,-0.00005685,0.00002527,-0.00000090,0.00002414,0.000 02462,-0.00001938,-0.00005042,-0.00000605,0.00000204,-0.00001674,0.000 00236,0.00000135,-0.00002664,0.00003116,0.00000866,-0.00001029,0.00000 712,0.00000986,-0.00015676,0.00022260,-0.00011180,-0.00030377,0.001321 46,0.00060532,-0.00002428,0.00001510,-0.00002437,-0.00001295,0.0000006 8,-0.00001612,0.00009348,-0.00011389,0.00004588,-0.00000791,-0.0000631 9,-0.00003594,-0.00000088,-0.00000270,-0.00000152,-0.00000084,0.000001 99,-0.00000019,0.00000387,0.00002143,0.00000887,-0.00000178,0.00000283 ,-0.00000033,-0.00007136,-0.00000619,-0.00001430,0.00032465,-0.0000857 1,-0.00004257,-0.00003614,0.00000675,0.00000266,-0.00005548,0.00002700 ,0.00001615,-0.00053166,0.00009385,0.00002239,0.00001930,0.00002608,-0 .00000522,-0.00000174,-0.00000091,0.00000429,-0.00001104,0.00000345,0. 00000031,0.00000302,-0.00000134,-0.00000151,0.00000431,-0.00000529,-0. 00000417,-0.00000225,-0.00000035,0.00000495,-0.00000847,0.00001383,0.0 0000636,0.00000246,0.00000213,0.00000135,0.00029029,0.00003548,-0.0003 6123,0.00007615,-0.00004955,-0.00010299,-0.00000499,0.00001042,0.00000 004,-0.00010531,0.00011233,-0.00034912,-0.00007488,0.00006493,-0.00004 459,0.00227570,-0.00460984,0.00108910,0.00047671,0.00024334,0.00038404 ,0.00001878,0.00001113,-0.00008698,-0.00047333,0.00012535,0.00009619,- 0.00012263,0.00022005,0.00011187,-0.00152906,0.00117931,-0.00086373,0. 00004157,0.00042028,0.00021085,0.00028363,-0.00009050,-0.00046859,0.00 017272,-0.00000890,0.00007802,0.04349648,-0.22199521,-0.11431634,0.005 21347,-0.01761276,-0.01499964,-0.00200839,0.00169080,0.00271450,-0.047 10060,0.23862256,0.00001797,-0.00000098,0.00000486,-0.00008061,0.00003 879,-0.00001708,0.00004517,0.00003231,-0.00000032,-0.00002601,0.000004 84,0.00000038,0.00000549,-0.00000311,-0.00000202,0.00001775,0.00000012 ,-0.00000375,0.00000305,0.00000507,-0.00000091,-0.00000734,-0.00009482 ,-0.00009326,0.00094942,-0.00133987,0.00244373,0.00001552,0.00000041,0 .00001107,0.00000707,0.00000748,0.00000630,-0.00004872,0.00003286,-0.0 0004646,-0.00003178,-0.00000337,0.00000745,0.00000293,0.00000980,0.000 00012,-0.00000073,-0.00000004,-0.00000043,0.00000083,-0.00000185,-0.00 000135,-0.00000137,0.00000083,-0.00000062,-0.00004166,-0.00001258,0.00 000713,0.00013313,-0.00001806,-0.00002340,-0.00000819,0.00000209,-0.00 000033,-0.00001993,0.00001085,0.00000652,-0.00023335,0.00004081,0.0000 1121,0.00000740,0.00001458,-0.00000460,0.00000113,-0.00000050,-0.00000 016,-0.00000577,0.00000168,0.00000037,0.00000128,-0.00000074,0.0000005 9,-0.00000217,-0.00000114,-0.00000286,0.00000138,-0.00000026,-0.000000 63,-0.00000153,0.00000500,0.00000419,0.00000094,0.00000172,0.00000055, -0.00029037,0.00046360,0.00002351,-0.00005081,0.00005840,-0.00003356,- 0.00000899,0.00000611,-0.00001664,0.00046005,0.00020733,0.00001847,-0. 00009279,-0.00012051,0.00004026,0.00641854,-0.02171582,-0.01514532,0.0 0179098,0.00034567,0.00057926,-0.00015640,0.00007584,-0.00000455,-0.00 042575,0.00024949,0.00049572,0.00007076,0.00038652,-0.00004935,-0.0048 6629,0.00079266,-0.00409203,0.00001837,-0.00007222,0.00030956,0.000200 03,-0.00185898,-0.00093790,-0.00005533,0.00035080,0.00026997,0.0282623 5,-0.11304076,-0.11754525,-0.00426092,0.01654149,0.01074259,0.00033119 ,-0.00785436,-0.00578110,-0.02803984,0.12645802,0.12882290,-0.00028467 ,0.00083958,-0.00110029,-0.00062033,-0.00083389,-0.00024775,0.00059798 ,-0.00047480,-0.00003410,-0.00056660,0.00006663,0.00005431,-0.00012350 ,0.00017996,-0.00022187,-0.00252166,0.00126617,0.00212790,-0.00058409, 0.00041969,0.00096464,0.00403348,-0.00201029,0.00438576,0.00079967,-0. 00096971,0.00052402,-0.38041376,0.02804321,-0.04862099,-0.12467158,-0. 00909035,-0.04184543,-0.01611489,-0.00524444,-0.02206406,0.00089315,0. 00063116,-0.00058208,0.00017074,-0.00098388,0.00035306,0.00011123,-0.0 0002484,-0.00005003,-0.00035782,0.00027244,0.00063227,-0.00012978,-0.0 0001316,0.00005411,0.00013588,0.00020596,-0.00041560,-0.00007792,0.000 00943,0.00007659,-0.00001359,0.00000068,0.00007092,0.00007912,0.000021 17,-0.00004013,-0.00002072,-0.00001072,-0.00002477,0.00001016,-0.00003 971,0.00013472,-0.00007204,-0.00000558,0.00003408,0.00001737,0.0000141 4,-0.00000159,0.00000784,-0.00001816,-0.00000819,-0.00008426,-0.000058 60,0.00006504,0.00000780,0.00000249,0.00006195,-0.00000026,0.00000062, -0.00001813,0.00000951,0.00000802,-0.00001472,0.00118566,0.00184831,-0 .00102893,-0.00202283,0.00029531,0.00071062,0.00005659,0.00012799,0.00 006710,0.00055499,-0.00114527,0.00030024,-0.00001924,-0.00019858,-0.00 003923,0.00013694,0.00050036,-0.00039757,0.00006219,-0.00009915,0.0000 8344,0.00001556,-0.00007745,0.00005528,-0.00000183,-0.00001779,-0.0000 5037,0.00000097,0.00006262,-0.00003754,-0.00000080,-0.00010578,0.00014 744,0.00000179,-0.00010565,-0.00000168,-0.00001247,0.00001932,0.000011 35,0.00000292,0.00002414,0.00000594,-0.00003993,-0.00016783,0.00001158 ,0.00002206,-0.00003678,0.00008361,-0.00000673,0.00002114,-0.00001519, -0.00001051,0.00002259,-0.00000853,0.80210305,-0.00014007,-0.00021505, 0.00053905,0.00005228,-0.00129047,-0.00014188,-0.00003354,0.00013095,- 0.00037615,-0.00012477,0.00007496,0.00038526,-0.00032470,-0.00096225,0 .00063277,-0.00018968,-0.00033643,0.00034480,-0.00016309,0.00000645,0. 00011365,0.00097254,-0.00062326,0.00177108,0.00005097,-0.00010167,0.00 002468,0.02345417,-0.07124268,-0.01297254,-0.01068710,-0.10241818,-0.1 0435553,-0.00762081,-0.00117133,0.00173616,0.00019842,0.00039932,-0.00 019452,-0.00000820,-0.00037210,-0.00011414,-0.00004572,-0.00004922,0.0 0005046,-0.00000715,-0.00003756,0.00008521,0.00001407,-0.00001233,0.00 002032,0.00000865,0.00004149,-0.00009805,0.00000058,0.00000594,0.00000 512,0.00000104,-0.00000660,0.00000846,-0.00001326,0.00000678,-0.000019 03,0.00000871,0.00000409,0.00000726,-0.00000235,-0.00001145,0.00003159 ,-0.00001420,0.00000075,0.00000879,0.00000487,0.00000425,0.00000091,0. 00000746,-0.00000787,-0.00000920,-0.00001508,-0.00000971,0.00001052,0. 00000060,-0.00000087,0.00001175,0.00000123,0.00000046,-0.00000265,0.00 000242,0.00000014,-0.00000284,0.00050937,0.00058668,-0.00017076,-0.000 36377,0.00009449,0.00018133,0.00001060,0.00000814,-0.00001299,0.000137 33,-0.00013373,0.00009081,-0.00001345,-0.00005072,-0.00004072,0.000025 43,0.00006139,-0.00005628,0.00003919,0.00001766,-0.00000397,-0.0000201 6,-0.00000362,-0.00000935,-0.00000477,0.00000152,-0.00000569,-0.000020 58,-0.00001460,0.00000286,0.00000502,-0.00002185,0.00002185,-0.0000005 4,-0.00001440,0.00000025,-0.00000127,0.00000039,-0.00000862,-0.0000125 4,0.00000380,-0.00000685,-0.00000540,-0.00001869,0.00000342,0.00000087 ,-0.00000594,0.00000985,-0.00000749,0.00000283,-0.00000387,-0.00000119 ,0.00000420,-0.00000133,-0.13306581,0.25872995,-0.00008757,0.00094254, -0.00124429,-0.00077745,0.00159255,-0.00090309,-0.00012107,-0.00051905 ,-0.00004619,0.00033199,0.00019099,-0.00016184,0.00013925,0.00044947,- 0.00020436,-0.00079337,0.00062398,0.00146604,-0.00037425,0.00020311,0. 00056286,-0.00111458,0.00017637,-0.00222172,-0.00007651,0.00012760,0.0 0013445,-0.05732474,-0.01451641,-0.11402892,-0.04071422,-0.11034073,-0 .32037660,-0.01859541,0.00347765,-0.00343030,0.00070576,0.00076873,-0. 00107722,0.00009166,-0.00116257,-0.00024311,0.00000810,-0.00000200,-0. 00000235,-0.00036844,0.00021200,0.00044662,-0.00006120,-0.00002258,0.0 0003104,0.00014808,0.00018485,-0.00036252,-0.00005930,0.00001580,0.000 06516,-0.00001174,-0.00001236,0.00004822,0.00004572,0.00001239,-0.0000 1933,-0.00001387,-0.00000511,-0.00001463,0.00001164,-0.00003016,0.0001 0018,-0.00005497,-0.00000804,0.00002971,0.00001633,-0.00000098,-0.0000 0667,0.00000387,-0.00000436,-0.00001041,-0.00006933,-0.00005212,0.0000 6030,0.00000566,0.00000061,0.00005481,-0.00000041,0.00000124,-0.000015 84,0.00000814,0.00000046,-0.00001351,-0.00052560,-0.00030118,0.0001471 6,0.00008707,-0.00009883,-0.00007017,0.00000524,-0.00001089,-0.0000254 4,0.00026479,0.00015320,-0.00005307,0.00001780,0.00000101,-0.00001346, -0.00000690,0.00011805,-0.00003717,0.00001690,-0.00003568,0.00003689,0 .00002164,-0.00003653,0.00001423,-0.00000919,-0.00001302,-0.00004063,0 .00000762,0.00003261,0.00000968,0.00000645,0.00001086,0.00001845,-0.00 000140,-0.00001165,-0.00000076,0.00000099,-0.00000255,-0.00000313,0.00 000316,-0.00000005,-0.00000598,-0.00000197,-0.00003220,-0.00000113,0.0 0000303,-0.00000777,0.00001587,0.00000236,0.00000458,-0.00000029,-0.00 000331,0.00000453,-0.00000239,-0.07602253,0.24964324,0.69183761,0.0001 6206,0.00004427,-0.00011313,0.00000483,-0.00008595,0.00005515,0.000084 91,0.00002152,-0.00005174,-0.00006674,0.00016220,-0.00010134,-0.000442 90,0.00007121,0.00029596,0.00051951,-0.00037644,0.00069376,-0.00028508 ,0.00011149,0.00020322,0.00010479,-0.00005838,-0.00005485,0.00002207,- 0.00002359,0.00002324,-0.01334694,0.01050444,0.02070140,0.01133434,-0. 00472408,-0.00754516,-0.00031471,0.00044312,0.00105744,0.00052267,0.00 062168,-0.00080754,0.00005791,-0.00084494,-0.00061179,-0.00001197,0.00 001383,-0.00000569,-0.00028143,0.00002483,0.00019348,0.00000194,-0.000 00656,0.00001694,0.00008361,0.00008266,-0.00017070,-0.00001451,0.00001 624,0.00002410,-0.00000607,-0.00001205,0.00001220,0.00001337,-0.000007 02,-0.00000978,-0.00000765,-0.00000065,-0.00000640,0.00001033,-0.00000 816,0.00004293,-0.00002791,-0.00000307,0.00000867,0.00000754,0.0000022 8,0.00000201,-0.00001234,-0.00000641,0.00001984,-0.00002917,-0.0000258 6,0.00003256,0.00000299,0.00000151,0.00002416,-0.00000224,-0.00000007, -0.00000705,0.00000272,-0.00000226,-0.00000659,-0.00010047,0.00007365, 0.00000379,-0.00003418,-0.00002357,0.00002648,0.00000406,0.00000436,0. 00000043,0.00003843,-0.00002235,0.00000768,0.00000089,-0.00000400,0.00 000005,0.00000210,0.00002559,-0.00001962,-0.00000237,-0.00000741,0.000 01457,0.00000576,-0.00000796,0.00000471,-0.00000114,-0.00000189,-0.000 00665,0.00000606,0.00000938,-0.00000372,0.00000077,-0.00000200,0.00000 612,0.00000018,-0.00000482,0.00000014,-0.00000054,0.00000056,0.0000006 9,0.00000073,0.00000070,-0.00000026,-0.00000179,-0.00000791,-0.0000002 3,0.00000108,-0.00000217,0.00000427,0.00000002,0.00000127,-0.00000041, -0.00000075,0.00000205,-0.00000030,-0.19566005,0.07901996,0.13178748,0 .20526820,0.00023519,-0.00056674,0.00045440,-0.00021146,0.00025728,0.0 0002122,-0.00002149,0.00004900,-0.00002520,0.00007032,-0.00006183,-0.0 0013920,0.00007481,0.00034359,-0.00015682,-0.00076687,0.00010619,-0.00 044213,-0.00009377,-0.00014843,0.00001824,0.00021962,-0.00001190,0.000 06401,-0.00004985,-0.00000529,0.00000787,0.00002026,-0.00076356,0.0008 9133,0.00768863,-0.00383422,-0.00465111,-0.00023322,-0.00130349,0.0006 9906,0.00005212,0.00026890,0.00009899,-0.00000875,-0.00017851,0.000144 18,-0.00006704,-0.00003539,-0.00003052,0.00025716,0.00000290,-0.000120 80,0.00000559,-0.00001549,0.00000638,-0.00000480,0.00001847,-0.0000097 3,-0.00000074,0.00001371,0.00000294,-0.00000204,-0.00001467,-0.0000162 5,0.00000132,-0.00001544,0.00002831,-0.00000052,-0.00000011,-0.0000040 4,0.00000759,0.00000558,0.00000220,-0.00000322,-0.00000473,-0.00000539 ,0.00000140,-0.00001505,-0.00000777,-0.00001452,0.00000467,0.00001996, 0.00000342,-0.00000285,0.00000572,-0.00000149,-0.00000236,0.00000141,- 0.00000322,0.00000096,-0.00000129,0.00000080,-0.00000992,-0.00000332,0 .00019896,0.00012896,-0.00012636,-0.00007612,-0.00000345,0.00003997,-0 .00000587,0.00000581,0.00000251,-0.00003410,-0.00001520,0.00001424,-0. 00001157,-0.00000598,0.00000761,0.00001762,-0.00003444,0.00001620,-0.0 0000191,0.00002040,-0.00001479,-0.00001648,0.00001825,-0.00001029,0.00 000159,0.00000791,0.00001404,0.00000420,-0.00002005,0.00000276,-0.0000 0086,0.00000521,-0.00000211,-0.00000315,0.00000558,-0.00000370,0.00000 162,-0.00000668,-0.00000532,-0.00000675,0.00000020,0.00000121,-0.00000 089,0.00001031,0.00000535,-0.00000154,0.00000217,-0.00000483,-0.000005 59,-0.00000175,-0.00000056,0.00000192,-0.00000390,-0.00000152,0.076404 68,-0.07098005,-0.08153457,-0.08296196,0.06908399,-0.00029852,0.000335 34,-0.00026691,0.00010620,-0.00018454,0.00001642,-0.00010700,-0.000094 49,-0.00007679,-0.00001559,-0.00017753,0.00008183,0.00033363,-0.000107 78,-0.00039010,-0.00117817,-0.00037201,-0.00120434,0.00002351,-0.00022 810,-0.00001760,-0.00000831,0.00004672,-0.00017559,0.00004023,0.000036 67,-0.00002998,-0.00673299,0.00557999,0.00954256,0.01943316,-0.0072452 4,-0.01095753,0.00040673,0.00081721,0.00077533,-0.00024316,0.00028633, -0.00041780,-0.00004793,-0.00022516,0.00011361,-0.00001115,0.00001400, 0.00001531,0.00011878,0.00016189,-0.00007340,0.00000039,-0.00000161,0. 00000213,0.00008698,0.00005537,-0.00015282,-0.00001803,0.00000486,0.00 002434,-0.00000110,-0.00000557,0.00002368,0.00000456,0.00001549,-0.000 01820,0.00000448,0.00000261,0.00000122,0.00000061,-0.00001830,0.000030 07,-0.00001645,0.00000023,0.00001656,0.00000564,0.00000231,-0.00000362 ,0.00001277,-0.00001354,0.00000250,-0.00003328,-0.00002142,0.00002471, 0.00000145,0.00000131,0.00002248,0.00000356,0.00000053,-0.00000685,0.0 0000414,0.00000383,-0.00000371,-0.00023360,-0.00010916,0.00015810,0.00 010555,-0.00003307,-0.00004138,0.00001203,-0.00000104,0.00000310,0.000 02615,0.00001668,-0.00001648,0.00001056,0.00001013,0.00000036,-0.00001 622,0.00001606,-0.00000164,-0.00000210,-0.00000996,0.00000870,0.000011 64,-0.00001107,0.00000584,-0.00000341,-0.00000533,-0.00001021,-0.00000 057,0.00001197,0.00000023,0.00000213,0.00000129,-0.00000023,0.00000131 ,-0.00000175,0.00000175,-0.00000239,0.00000330,0.00000261,0.00000589,- 0.00000099,-0.00000123,0.00000037,-0.00000239,-0.00000205,0.00000031,- 0.00000031,0.00000123,0.00000481,0.00000054,0.00000039,-0.00000131,0.0 0000041,-0.00000035,0.13150931,-0.08345343,-0.17959867,-0.13706991,0.0 8730212,0.18301584,-0.00018116,0.00000389,0.00021550,0.00054813,0.0003 1625,0.00003873,-0.00017072,0.00026252,-0.00021607,0.00014282,-0.00003 803,0.00017089,0.00008269,-0.00020271,-0.00003880,-0.00032063,-0.00176 618,-0.00528536,0.00060592,-0.00046025,-0.00083466,-0.00102291,0.00047 258,-0.00134203,-0.00039157,0.00017448,-0.00017594,-0.14584941,0.03748 004,0.05275610,-0.08210504,0.02046948,0.01104802,0.01440853,-0.0026909 5,0.00071594,-0.00102791,-0.00118925,0.00082574,-0.00016833,0.00135107 ,-0.00007830,-0.00006432,-0.00003050,-0.00000026,0.00049377,-0.0001036 9,-0.00060531,0.00011826,0.00002591,-0.00004841,-0.00006516,-0.0002024 9,0.00037384,0.00004403,-0.00001514,-0.00005127,0.00000830,0.00001405, -0.00004330,-0.00003049,-0.00000889,0.00002433,0.00000604,0.00000343,0 .00000994,0.00000096,0.00004007,-0.00012415,0.00006305,0.00000851,-0.0 0003077,-0.00001954,-0.00000212,0.00000299,-0.00000624,0.00000882,0.00 000787,0.00006625,0.00004960,-0.00005015,-0.00000489,-0.00000124,-0.00 005058,-0.00000211,-0.00000098,0.00001364,-0.00000656,-0.00000172,0.00 001369,-0.00000491,-0.00050535,0.00023500,0.00064038,-0.00008249,-0.00 027593,-0.00016133,-0.00010412,-0.00006975,-0.00009266,0.00048733,0.00 004710,-0.00001921,0.00004292,-0.00001149,-0.00003546,-0.00010274,0.00 008137,0.00000122,0.00003274,-0.00002926,-0.00002217,0.00002799,-0.000 02189,0.00000170,0.00000661,0.00002219,-0.00000744,-0.00003539,0.00001 880,0.00000459,0.00002608,-0.00003731,-0.00000259,0.00002690,0.0000016 6,0.00001176,-0.00001067,-0.00000469,-0.00001290,-0.00000340,-0.000002 42,0.00001468,0.00004196,-0.00000075,-0.00000802,0.00000702,-0.0000206 0,-0.00000822,-0.00000385,0.00000243,0.00000394,-0.00000488,0.00000135 ,-0.06895592,0.01893638,0.01334036,-0.00430381,0.00025674,-0.00336877, 0.90019859,-0.00000466,-0.00011066,0.00021716,-0.00104278,0.00013270,- 0.00014746,-0.00009009,-0.00028087,0.00034118,0.00000248,-0.00010271,- 0.00009252,0.00016380,0.00029722,-0.00022853,-0.00045143,0.00152366,0. 00049444,0.00003071,0.00011065,0.00009301,0.00124554,-0.00042100,0.001 56041,0.00027668,-0.00027385,0.00009991,0.03573259,-0.10573168,-0.0787 2896,-0.00325171,0.00992752,-0.00302030,-0.00111004,-0.00494717,-0.009 51275,-0.00001501,-0.00001904,-0.00046048,0.00006960,-0.00029282,0.000 23491,0.00003296,-0.00001539,-0.00000746,-0.00011222,0.00022016,0.0001 9748,-0.00006318,-0.00000452,0.00000859,0.00009852,0.00002617,-0.00007 938,-0.00003633,-0.00000031,0.00002594,-0.00000397,0.00000243,0.000021 67,0.00003208,0.00000783,-0.00000845,-0.00000622,-0.00000293,-0.000010 24,0.00000198,-0.00000120,0.00001026,-0.00000917,-0.00000145,0.0000104 7,0.00000092,0.00000231,-0.00000240,0.00000163,-0.00000160,-0.00000041 ,-0.00002520,-0.00001410,0.00002514,0.00000301,0.00000030,0.00001799,- 0.00000084,-0.00000033,-0.00000519,0.00000283,0.00000152,-0.00000515,0 .00031187,0.00065421,-0.00051466,-0.00061698,0.00021589,0.00039633,0.0 0006915,0.00000300,0.00003677,0.00011626,-0.00043073,-0.00005549,0.000 00026,-0.00005116,-0.00000885,0.00003766,0.00014796,-0.00009612,0.0000 1954,-0.00002629,0.00003057,0.00000768,-0.00002384,0.00001507,-0.00000 237,-0.00000484,-0.00001967,-0.00000648,0.00002339,-0.00000621,0.00000 172,-0.00002646,0.00004088,-0.00000014,-0.00002883,0.00000156,-0.00000 110,0.00000925,-0.00000476,-0.00000067,0.00000780,-0.00000057,-0.00001 020,-0.00004513,0.00000439,0.00000626,-0.00001010,0.00002238,-0.000000 19,0.00000584,-0.00000372,-0.00000361,0.00000559,-0.00000237,0.0428759 2,0.00052415,-0.00820805,-0.00077490,0.00378549,-0.00054415,-0.0846831 5,0.21486326,-0.00037252,0.00012683,0.00035396,-0.00007499,-0.00000799 ,-0.00035486,0.00015219,-0.00024899,-0.00007959,-0.00024332,-0.0002259 8,0.00005168,0.00024406,0.00038197,-0.00062587,-0.00077107,-0.00080046 ,-0.00073083,-0.00009263,-0.00001084,0.00017265,0.00175386,-0.00175477 ,0.00161500,0.00064768,-0.00046373,0.00031154,0.05049471,-0.07688934,- 0.21793394,-0.04410397,0.00747029,0.01173602,0.00162773,-0.00786337,-0 .02340457,0.00002242,-0.00033117,0.00005611,-0.00009694,0.00003684,-0. 00031925,0.00001062,-0.00003872,-0.00000436,0.00002546,-0.00001665,-0. 00004259,0.00004677,0.00001892,0.00002606,0.00007838,0.00003064,-0.000 07116,-0.00002961,-0.00000036,0.00002166,-0.00000410,0.00000627,0.0000 2151,0.00003678,0.00000754,-0.00001052,-0.00001225,-0.00000768,-0.0000 1219,0.00001307,-0.00000618,0.00001425,-0.00001190,0.00000125,0.000006 31,-0.00000155,0.00000530,-0.00000067,-0.00000059,0.00000139,-0.000000 03,-0.00002281,-0.00001784,0.00002346,0.00000353,0.00000312,0.00001519 ,-0.00000099,-0.00000007,-0.00000432,0.00000223,0.00000277,-0.00000099 ,0.00096778,0.00111488,-0.00068761,-0.00115241,0.00014759,-0.00005083, 0.00012876,0.00011111,0.00017869,0.00021853,-0.00094010,0.00028748,-0. 00001397,-0.00010018,-0.00000609,0.00010231,0.00023327,-0.00017087,0.0 0003226,-0.00003366,0.00002088,-0.00000279,-0.00002759,0.00002170,-0.0 0000107,-0.00000074,-0.00001839,0.00000022,0.00002171,-0.00001247,-0.0 0000401,-0.00005033,0.00007257,-0.00000266,-0.00005026,-0.00000384,-0. 00000403,0.00000286,0.00000521,-0.00000285,0.00001151,0.00000367,-0.00 002317,-0.00009044,0.00001110,0.00001229,-0.00001706,0.00004305,-0.000 00693,0.00000969,-0.00000875,-0.00000432,0.00000973,-0.00000469,0.0638 4382,-0.01985988,-0.00365511,-0.00423013,-0.00020331,0.00066072,0.0955 0058,0.16924426,0.53409173,-0.00000621,0.00000973,-0.00002317,-0.00003 756,-0.00004495,0.00004794,0.00000104,0.00001255,-0.00002245,-0.000007 17,-0.00001096,0.00001009,-0.00000719,-0.00000741,0.00000518,0.0000144 5,0.00003691,0.00013336,-0.00001512,0.00001258,0.00002303,0.00025145,- 0.00005490,-0.00055381,-0.00015477,0.00013121,-0.00000801,-0.00695395, 0.00007968,-0.00082283,-0.00096835,-0.00022841,-0.00307084,-0.00055553 ,-0.00019725,-0.00069149,0.00003020,0.00003530,-0.00003897,0.00001000, -0.00004417,-0.00001219,-0.00000125,0.00000576,0.00000376,-0.00001107, 0.00000346,0.00001728,-0.00000367,-0.00000079,0.00000043,0.00000251,0. 00000604,-0.00000999,-0.00000147,0.00000045,0.00000168,-0.00000010,-0. 00000013,0.00000154,0.00000092,0.00000048,-0.00000164,0.00000010,-0.00 000013,-0.00000031,-0.00000049,-0.00000084,0.00000310,-0.00000155,-0.0 0000017,0.00000074,0.00000062,-0.00000049,0.00000004,0.00000035,-0.000 00016,-0.00000036,-0.00000164,-0.00000162,0.00000193,0.00000008,0.0000 0002,0.00000142,0.00000003,0.,-0.00000026,0.00000007,0.00000007,-0.000 00044,-0.00013080,-0.00038006,0.00025448,0.00030673,0.00003690,-0.0001 9132,-0.00010174,-0.00013417,0.00004390,0.00001186,0.00011836,-0.00002 940,-0.00000230,0.00000971,0.00001020,-0.00001634,0.00001579,0.0000038 2,-0.00000027,-0.00000760,0.00000307,-0.00000102,-0.00000113,0.0000014 8,0.00000091,0.00000009,-0.00000152,0.00000049,0.00000119,0.00000014,0 .00000478,0.00000438,-0.00000275,-0.00000214,0.00000099,0.00000029,-0. 00000219,-0.00000097,-0.00000117,-0.00000121,0.00000027,0.00000026,0.0 0000527,-0.00000047,-0.00000248,-0.00000223,0.00000003,-0.00000039,-0. 00000246,0.00000072,0.00000124,-0.00000020,-0.00000068,-0.00000081,0.0 0140484,0.00098118,0.00143287,-0.00006433,0.00022310,-0.00031973,-0.34 951558,0.05424461,0.00459801,0.36262660,0.00000634,-0.00001131,0.00000 838,0.00012734,0.00008235,-0.00000938,-0.00001139,0.00000467,-0.000032 98,-0.00000617,-0.00002886,0.00001208,0.00001962,0.00004129,-0.0000566 0,-0.00009626,-0.00008048,0.00005258,-0.00001322,-0.00002909,0.0000248 4,-0.00005335,-0.00001917,-0.00017068,-0.00000935,-0.00003128,0.000067 88,0.01377373,-0.00484209,0.00275696,-0.00135270,0.00490648,-0.0029014 1,0.00046647,-0.00042227,0.00049218,-0.00000949,0.00006234,0.00000977, 0.00000294,-0.00000171,0.00000678,0.00000797,-0.00000933,-0.00000344,0 .00000038,-0.00000251,-0.00000626,0.00000019,-0.00000201,0.00000085,0. 00000306,0.00000770,-0.00000496,-0.00000003,0.00000138,-0.00000017,0.0 0000030,-0.00000163,-0.00000087,-0.00000066,-0.00000120,0.00000053,-0. 00000005,0.,0.00000029,0.00000054,-0.00000001,0.00000198,-0.00000093,- 0.00000017,-0.00000012,0.00000049,-0.00000143,-0.00000032,-0.00000114, 0.00000072,0.00000008,-0.00000067,-0.00000109,0.00000206,-0.00000008,- 0.00000007,0.00000109,-0.00000041,0.00000056,-0.00000057,0.00000049,-0 .00000155,-0.00000042,-0.00000935,-0.00007713,0.00001252,0.00013801,0. 00002120,-0.00004046,-0.00007277,0.00003377,0.00000309,-0.00000896,-0. 00004952,0.00005898,0.00000087,-0.00001106,-0.00000993,-0.00000152,-0. 00000728,0.00001044,-0.00000008,0.,-0.00000059,-0.00000018,0.00000119, -0.00000054,-0.00000009,-0.00000039,-0.00000026,0.00000067,-0.00000103 ,0.00000135,0.00000203,0.00000216,0.00000420,0.00000031,0.00000069,-0. 00000408,-0.00000519,-0.00000659,0.00000756,0.00000377,-0.00000257,0.0 0000173,-0.00000141,0.00000036,0.00000042,0.00000074,0.00000116,-0.000 00052,0.00000131,0.00000012,-0.00000002,0.00000046,-0.00000203,-0.0000 0132,0.00034262,0.00143838,-0.00469476,0.00077607,0.00158095,-0.000172 31,0.05055983,-0.04033534,-0.01249526,-0.05861292,0.03697858,-0.000063 28,-0.00004049,0.00004721,-0.00001078,-0.00002790,0.00002865,-0.000005 07,0.00000005,0.00000560,-0.00002974,-0.00000712,0.00000662,-0.0000208 7,0.00003192,-0.00001999,-0.00013947,0.00008001,-0.00000310,-0.0000099 3,0.00000209,0.00002038,0.00005002,-0.00001224,-0.00009556,-0.00025343 ,-0.00027622,0.00011428,0.02947193,-0.00211715,0.00203146,-0.00510343, -0.00284114,-0.00245466,0.00111287,0.00022498,0.00031487,0.00001427,-0 .00005768,-0.00000059,-0.00002003,0.00001054,0.00002374,0.00000272,-0. 00000274,0.00000210,-0.00000515,0.00002288,0.00000891,0.00000277,0.000 00049,0.00000464,0.00000996,0.00000401,-0.00001331,-0.00000065,0.00000 086,0.00000274,-0.00000144,0.00000046,0.00000348,0.00000390,0.00000115 ,-0.00000167,-0.00000167,-0.00000083,-0.00000254,0.00000106,-0.0000004 7,0.00000249,-0.00000177,0.00000023,0.00000163,-0.00000017,0.00000190, -0.00000006,0.00000077,-0.00000089,-0.00000050,-0.00000267,-0.00000239 ,0.00000276,0.00000038,0.,0.00000236,-0.00000017,-0.00000017,-0.000000 60,0.,0.00000115,-0.00000027,0.00035200,0.00025203,-0.00004743,-0.0004 1016,0.00025290,-0.00032585,-0.00017613,-0.00016001,-0.00012877,0.0000 7484,0.00015924,-0.00003020,-0.00000550,0.00000928,0.00003901,0.000014 92,0.00016035,-0.00013654,0.00002022,-0.00002698,0.00000960,-0.0000114 5,-0.00001144,0.00001157,0.00000144,0.00000293,-0.00000345,-0.00000148 ,0.00000489,-0.00000277,-0.00000358,-0.00002439,0.00004223,0.00000158, -0.00002712,-0.00000245,-0.00000287,0.00000112,0.00000209,-0.00000212, 0.00000902,0.00000046,-0.00000727,-0.00004099,0.00000285,0.00000400,-0 .00001077,0.00002117,-0.00000657,0.00000560,-0.00000204,-0.00000250,0. 00000673,-0.00000217,0.00030610,-0.00427316,-0.00586766,0.00105542,-0. 00058685,0.00105024,-0.00205433,-0.01134062,-0.05231818,-0.00819168,0. 01299153,0.04823617,0.00046770,0.00012552,-0.00022473,-0.00063576,0.00 024121,-0.00077100,-0.00003545,-0.00019375,0.00022130,0.00018763,0.000 31076,-0.00015347,-0.00045046,-0.00037903,0.00077287,0.00022263,0.0000 7125,0.00073008,-0.00000966,0.00001624,0.00001725,-0.00100414,0.000727 56,-0.00036060,-0.00002975,0.00009426,-0.00014369,0.01195655,-0.018590 44,-0.04064139,-0.23070527,0.04744800,0.04616499,0.00044398,0.00110049 ,0.00524034,0.00000892,0.00005643,-0.00002272,-0.00000505,-0.00006497, -0.00001639,-0.00000342,0.00002613,-0.00002019,-0.00002099,0.00003349, 0.00002062,-0.00001521,0.00000030,-0.00000930,-0.00000862,0.00001080,- 0.00005018,0.00000320,-0.00000461,0.00000178,-0.00000155,0.00000141,0. 00000997,-0.00000439,0.00000360,-0.00002445,0.00000206,0.00000318,0.00 000273,-0.00000551,-0.00000386,0.00000947,-0.00000506,-0.00000011,0.00 000786,0.00000412,0.00000480,0.00000081,0.00000932,-0.00000861,-0.0000 0747,-0.00000434,-0.00000091,-0.00000250,-0.00000065,-0.00000134,0.000 00395,0.00000202,0.00000043,-0.00000094,0.00000110,0.00000281,-0.00000 079,-0.00054458,-0.00006620,0.00024151,0.00019457,0.00010683,-0.000443 29,0.00002445,-0.00001860,0.00001192,-0.00015940,0.00007160,-0.0001312 3,0.00002059,0.00007244,0.00003641,-0.00002856,-0.00003933,0.00004082, -0.00000574,0.00001357,0.00001722,0.00001317,-0.00001064,-0.00000219,- 0.00000311,-0.00001307,-0.00001013,-0.00000556,0.00000879,-0.00001075, 0.00000119,0.00001735,-0.00002015,0.00000221,0.00001099,0.00000616,0.0 0000200,0.00000333,-0.00000069,0.00000395,-0.00000273,-0.00000463,0.00 000562,0.00001508,-0.00000315,-0.00000199,0.00000181,-0.00000762,0.000 00429,-0.00000246,0.00000273,-0.00000027,-0.00000019,0.00000234,-0.007 97440,0.03301165,0.05962057,-0.00007088,-0.00215101,-0.00435535,-0.271 36166,-0.03654380,-0.16109547,-0.00585353,-0.00571274,-0.01597375,0.59 355081,-0.00001351,-0.00005393,-0.00021711,-0.00068117,-0.00036469,0.0 0091511,-0.00010205,-0.00020774,0.00044254,-0.00002957,-0.00006907,-0. 00012484,0.00005500,0.00012737,-0.00008229,-0.00014292,-0.00018985,-0. 00128729,0.00015531,-0.00010909,-0.00021972,-0.00003903,0.00006511,0.0 0097592,0.00002010,-0.00011036,0.00002838,0.00741864,-0.00248379,-0.03 013350,0.05436246,-0.08880165,-0.04540026,0.00289473,0.00057848,-0.000 31344,-0.00027629,-0.00035133,0.00028405,-0.00006143,0.00043592,0.0000 3506,-0.00001985,-0.00000724,0.00000853,0.00013398,-0.00001250,-0.0001 4474,0.00003152,0.00000695,-0.00000941,-0.00003494,-0.00005590,0.00009 758,0.00001698,-0.00000726,-0.00001828,0.00000266,0.00000348,-0.000011 52,-0.00000875,-0.00000027,0.00000709,0.00000149,0.00000156,0.00000394 ,-0.00000235,0.00001003,-0.00003101,0.00001666,0.00000307,-0.00000696, -0.00000465,0.00000167,0.00000196,0.00000078,0.00000086,0.00000143,0.0 0001895,0.00001372,-0.00001647,-0.00000182,-0.00000072,-0.00001453,0.0 0000053,-0.00000022,0.00000396,-0.00000200,0.00000030,0.00000376,0.000 28168,0.00021409,-0.00015618,-0.00027117,0.00010398,-0.00004657,-0.000 01500,-0.00003471,-0.00002054,-0.00005811,0.00001245,0.00002940,-0.000 00011,0.00000302,0.00000667,-0.00000328,0.00000279,-0.00003841,-0.0000 0577,-0.00004532,-0.00001149,0.00000695,0.00000501,0.00001148,-0.00000 558,0.00000898,0.00000385,0.00001850,0.00000222,0.00002003,-0.00000590 ,-0.00001125,0.00001760,-0.00000015,-0.00000659,-0.00000314,-0.0000033 8,0.00000210,-0.00000030,-0.00000130,0.00000231,-0.00000068,0.00000036 ,-0.00000110,-0.00000396,0.00000042,-0.00000068,0.00000163,0.00000022, 0.00000094,-0.00000008,0.00000014,0.00000084,-0.00000016,0.00718822,-0 .00693589,-0.03934260,-0.00106447,0.00248295,-0.00183885,-0.04082699,- 0.07509230,-0.05587037,0.00400387,0.00162225,0.00652498,-0.03683072,0. 25259632,-0.00010375,-0.00000261,0.00013518,0.00017944,-0.00022484,0.0 0048668,0.00010075,0.00024909,0.00000090,0.00003793,-0.00000602,0.0000 9642,0.00019503,0.00001667,-0.00025772,-0.00041597,-0.00074334,-0.0024 4846,0.00034837,-0.00024382,-0.00046185,-0.00030285,0.00031169,0.00005 842,-0.00023577,0.00008593,-0.00007579,0.01483024,-0.03954963,-0.06924 906,0.05538425,-0.04474924,-0.13939399,0.00684298,-0.00053290,0.003238 14,-0.00065874,-0.00064682,0.00065911,-0.00014400,0.00092011,0.0000976 5,-0.00002281,-0.00001494,0.00000492,0.00028283,-0.00008322,-0.0003337 2,0.00006113,0.00001530,-0.00002304,-0.00007661,-0.00012009,0.00024396 ,0.00003378,-0.00000893,-0.00003551,0.00000569,0.00000645,-0.00003286, -0.00002271,-0.00000695,0.00003032,0.00000430,0.00000138,0.00000676,-0 .00000082,0.00002344,-0.00007071,0.00003796,0.00000445,-0.00002196,-0. 00001220,-0.00000300,0.00000298,-0.00000732,0.00000733,0.00000810,0.00 004507,0.00003395,-0.00003728,-0.00000360,-0.00000104,-0.00003498,-0.0 0000139,-0.00000036,0.00000930,-0.00000479,-0.00000223,0.00000895,0.00 009449,-0.00016211,0.00012059,0.00023140,0.00009265,-0.00005498,-0.000 05444,-0.00003270,-0.00004700,-0.00013576,0.00021934,-0.00008682,-0.00 000617,0.00003052,0.00000461,-0.00001006,-0.00007773,0.00003780,-0.000 01234,0.00003336,-0.00002565,-0.00001932,0.00002425,-0.00001117,0.0000 0860,0.00001000,0.00002847,-0.00000563,-0.00002301,-0.00000717,-0.0000 0345,0.00000670,-0.00002299,0.00000077,0.00001436,0.00000168,0.0000045 4,-0.00000057,-0.00000083,-0.00000213,-0.00000099,0.00000424,0.0000049 5,0.00002920,-0.00000257,-0.00000404,0.00000392,-0.00001316,-0.0000022 2,-0.00000329,0.00000179,0.00000283,-0.00000303,0.00000205,0.00890904, -0.03222523,-0.05597869,-0.00328397,-0.00237581,-0.00291822,-0.1723802 9,-0.05391385,-0.24313103,0.00722024,0.00290967,0.00830650,0.09791340, 0.28793740,0.79534267,-0.00000108,0.00001838,-0.00000218,0.00002545,-0 .00001307,-0.00000727,0.00000745,0.00000886,-0.00001025,0.00000671,0.0 0000990,-0.00002121,-0.00000209,-0.00003105,0.00001165,0.00004969,-0.0 0024894,-0.00045145,0.00004931,-0.00004704,-0.00008020,-0.00007053,0.0 0005712,-0.00005161,-0.00002963,0.00004418,-0.00002617,-0.00287809,-0. 00128050,-0.00629819,0.00280457,0.01215959,0.02937694,0.00133094,0.000 23703,0.00060026,-0.00007918,-0.00010309,0.00006615,-0.00001896,0.0001 1929,-0.00005529,-0.00000907,-0.00000167,-0.00000050,0.00004580,-0.000 02215,-0.00006959,0.00001707,0.00000405,-0.00000364,-0.00000496,-0.000 01916,0.00003383,0.00000481,-0.00000070,-0.00000458,0.00000080,0.00000 120,-0.00000415,-0.00000383,-0.00000136,0.00000225,0.00000040,0.000000 30,0.00000086,0.00000064,0.00000378,-0.00001136,0.00000582,0.00000090, -0.00000275,-0.00000188,0.,0.00000021,-0.00000060,0.00000055,0.0000003 7,0.00000633,0.00000439,-0.00000446,-0.00000044,0.00000007,-0.00000470 ,-0.00000042,-0.00000006,0.00000134,-0.00000063,-0.00000024,0.00000139 ,-0.00003662,-0.00007188,0.00004935,0.00009051,-0.00000483,-0.00001120 ,0.00000184,-0.00000385,-0.00000044,-0.00002662,0.00003916,-0.00001406 ,-0.00000003,0.00000660,-0.00000148,-0.00000504,-0.00002571,0.00001764 ,-0.00000174,0.00000636,-0.00000285,-0.00000118,0.00000348,-0.00000298 ,0.00000042,0.00000046,0.00000285,-0.00000126,-0.00000365,0.00000007,0 .00000052,0.00000424,-0.00000709,-0.00000022,0.00000468,0.00000069,0.0 0000188,-0.00000097,-0.00000087,-0.00000141,-0.00000107,-0.00000020,0. 00000184,0.00000821,-0.00000074,-0.00000108,0.00000129,-0.00000378,-0. 00000044,-0.00000084,0.00000045,0.00000060,-0.00000068,0.00000055,-0.0 0785661,0.00172506,0.00002204,0.00095369,0.00067131,0.00095210,0.01067 568,-0.00869510,-0.01493942,-0.00008773,-0.00006898,0.00078585,-0.0565 0257,0.00580529,0.00049148,0.05258109,-0.00002508,0.00004538,-0.000025 46,0.00004473,0.00000690,-0.00013524,0.00000088,0.00000890,-0.00001334 ,0.00000378,-0.00000144,0.00001557,0.00003355,0.00002503,-0.00006645,- 0.00001857,-0.00026596,-0.00002333,-0.00003261,-0.00002307,0.00001122, -0.00009866,-0.00004521,-0.00000879,-0.00002830,-0.00001595,-0.0000014 1,0.00028833,0.00573193,-0.00192419,-0.00188901,-0.00578518,-0.0056988 5,0.00017113,0.00097076,-0.00041638,0.00002635,0.00001257,0.00005855,- 0.00002920,0.00003442,-0.00005462,-0.00000196,-0.00000474,-0.00000461, 0.00001737,-0.00004428,-0.00003600,0.00001413,0.00000097,0.00000411,-0 .00000937,0.00000157,0.00000720,0.00000301,0.00000144,-0.00000059,0.00 000035,-0.00000064,-0.00000289,-0.00000178,-0.00000113,0.00000449,0.00 000013,-0.00000023,0.00000039,0.00000167,0.00000016,0.00000088,-0.0000 0016,-0.00000011,-0.00000195,-0.00000006,-0.00000144,0.00000023,-0.000 00203,0.00000130,0.00000064,0.00000247,0.00000036,-0.00000098,-0.00000 018,0.00000040,-0.00000154,-0.00000051,0.00000024,0.00000043,-0.000000 20,-0.00000106,0.00000040,0.00003284,0.00001850,0.00000297,0.00000534, 0.00001581,-0.00000458,-0.00000559,-0.00000235,-0.00000207,-0.00001510 ,0.00001245,-0.00001137,-0.00000026,0.00000400,0.00000475,0.00000409,0 .00000203,0.00000435,0.00000123,0.00000642,-0.00000178,-0.00000410,0.0 0000292,-0.00000249,0.00000152,0.00000036,0.00000252,-0.00000273,-0.00 000373,-0.00000150,0.00000217,0.00000080,0.00000003,0.00000010,0.00000 076,-0.00000064,-0.00000056,-0.00000107,-0.00000017,-0.00000026,-0.000 00008,0.00000084,-0.00000016,-0.00000065,0.00000240,0.00000035,0.00000 076,-0.00000056,-0.00000104,-0.00000040,0.00000033,0.00000032,-0.00000 111,-0.00000064,0.00223035,0.00197366,-0.00059103,-0.00009171,0.001567 57,-0.00084176,0.00135932,-0.00064925,0.00067073,-0.00051157,-0.002079 09,0.00081998,0.00949130,-0.08304538,-0.12728191,-0.00925209,0.0831486 2,0.00003082,-0.00001042,0.00003108,-0.00003719,-0.00000128,0.00007652 ,-0.00000102,-0.00000575,0.00001981,-0.00000867,0.,-0.00001114,-0.0000 2046,-0.00000451,0.00004548,-0.00002250,0.00002046,-0.00040005,0.00006 329,-0.00004045,-0.00007145,-0.00002824,0.00006661,-0.00006153,-0.0000 0845,0.00003204,-0.00001315,-0.00281626,-0.00270424,-0.00032155,-0.001 48371,-0.00072611,-0.00573367,0.00062162,-0.00031728,0.00074766,-0.000 13361,-0.00014749,0.00007993,-0.00003142,0.00013389,0.00003050,-0.0000 0328,-0.00000206,-0.00000003,0.00004211,0.00002451,-0.00004413,0.00000 376,0.00000258,-0.00000479,0.00000116,-0.00001793,0.00002385,0.0000014 2,-0.00000333,-0.00000321,0.00000029,0.00000246,-0.00000067,-0.0000003 5,0.00000062,-0.00000231,-0.00000012,0.00000039,0.00000015,-0.00000152 ,0.00000360,-0.00001085,0.00000525,0.00000095,-0.00000091,-0.00000149, 0.00000122,0.00000043,0.00000139,-0.00000064,-0.00000012,0.00000434,0. 00000416,-0.00000322,-0.00000034,-0.00000037,-0.00000351,-0.00000007,- 0.00000014,0.00000094,-0.00000033,0.00000083,0.00000093,-0.00004290,-0 .00006821,0.00001503,0.00004568,-0.00001296,-0.00001115,0.00000039,-0. 00000301,-0.00000096,-0.00000468,0.00002381,-0.00000306,0.00000073,0.0 0000193,-0.00000300,-0.00000675,-0.00000868,0.00000481,-0.00000341,-0. 00000427,-0.00000011,0.00000305,-0.00000038,0.00000069,-0.00000035,-0. 00000003,-0.00000090,0.00000278,0.00000181,0.00000182,-0.00000145,0.00 000191,-0.00000467,0.00000004,0.00000151,0.00000147,0.00000132,0.00000 025,0.00000045,-0.00000009,-0.00000029,-0.00000064,0.00000143,0.000003 37,-0.00000060,-0.00000048,0.00000078,-0.00000171,0.00000105,-0.000000 36,0.00000050,0.00000012,0.00000013,0.00000069,0.00083951,-0.00065959, 0.00133933,-0.00021353,-0.00076840,0.00027251,0.00737070,-0.00317237,- 0.00507853,-0.00025204,0.00099875,-0.00042561,0.00858330,-0.12829953,- 0.30692434,-0.00934976,0.13486105,0.31765440,0.00002432,0.00013914,-0. 00025933,-0.00007799,-0.00055087,0.00035160,0.00031345,-0.00011285,-0. 00004789,-0.00029985,0.00028387,-0.00025005,-0.00026444,0.00003961,0.0 0014110,-0.00007262,0.00018666,0.00123908,-0.00030331,0.00017063,0.000 45570,0.00084574,-0.00059801,0.00129390,0.00023384,-0.00046439,0.00021 763,0.01292170,0.00219876,0.00873135,-0.13671591,0.00480878,-0.0196092 5,-0.00200804,-0.00117049,-0.00587117,0.00051171,0.00043166,-0.0006356 7,0.00006662,-0.00074654,-0.00020197,0.00003536,-0.00000360,-0.0000178 3,-0.00022169,0.00012812,0.00027484,-0.00002809,-0.00000523,0.00002881 ,0.00012877,0.00012152,-0.00025939,-0.00003504,0.00001154,0.00004201,- 0.00000990,-0.00000625,0.00003944,0.00003376,0.00000531,-0.00002843,-0 .00001536,-0.00000219,-0.00001451,0.00000858,-0.00001819,0.00006908,-0 .00004004,-0.00000340,0.00002160,0.00001105,0.00000916,-0.00000170,0.0 0000567,-0.00001244,-0.00000855,-0.00004898,-0.00003801,0.00004597,0.0 0000428,0.00000078,0.00003995,-0.00000385,0.00000047,-0.00001165,0.000 00555,0.00000413,-0.00000910,0.00040521,0.00074493,-0.00039281,-0.0007 8506,0.00011703,0.00021491,-0.00002756,0.00001472,-0.00002416,0.000204 36,-0.00031617,0.00010288,-0.00000908,-0.00005847,-0.00000984,0.000051 17,0.00026125,-0.00021132,0.00001467,-0.00005858,0.00004685,0.00001325 ,-0.00003965,0.00003409,0.00000059,-0.00000529,-0.00002431,0.00001025, 0.00004146,-0.00002175,-0.00000018,-0.00004803,0.00006389,0.00000247,- 0.00005112,0.00000494,-0.00000498,0.00001783,0.00000581,-0.00000011,0. 00001317,0.00000254,-0.00001766,-0.00007442,0.00000776,0.00000979,-0.0 0001917,0.00003902,-0.00000401,0.00001071,-0.00000664,-0.00000417,0.00 000981,-0.00000619,-0.00297322,-0.00893989,-0.02059001,0.00096852,0.00 027818,0.00155291,0.00084643,0.00225108,0.00544503,0.00039112,0.000215 90,-0.00016740,-0.02951405,0.00195559,-0.00522808,0.00162752,-0.000569 88,-0.00032313,0.45787140,-0.00002399,0.00000079,-0.00003337,-0.000297 10,0.00023958,-0.00044020,-0.00002352,-0.00032799,0.00017462,0.0003932 3,0.00007539,-0.00033321,0.00000623,-0.00019257,0.00004750,-0.00000400 ,-0.00009734,0.00003915,-0.00000267,-0.00002297,0.00001138,-0.00060579 ,0.00012387,-0.00083685,-0.00015942,0.00008368,-0.00001967,-0.00131347 ,0.00374621,-0.00486765,0.00446608,-0.06577903,-0.01684821,0.00055076, 0.00213293,-0.00026692,-0.00000183,0.00007079,-0.00001709,0.00001394,- 0.00001398,-0.00000927,0.00000247,-0.00000860,-0.00000325,0.00000415,- 0.00001849,-0.00000540,-0.00000103,-0.00000315,-0.00000164,0.00000017, 0.00000712,0.00000094,-0.00000170,0.00000548,-0.00000115,-0.00000008,- 0.00000193,-0.00000256,-0.00000434,-0.00000335,0.00000017,0.00000093,- 0.00000063,-0.00000039,0.00000118,-0.00000129,-0.00000133,0.00000070,- 0.00000052,-0.00000001,-0.00000019,-0.00000450,-0.00000169,-0.00000220 ,0.00000173,-0.00000193,0.00000147,-0.00000075,0.00000143,-0.00000059, -0.00000016,0.00000066,-0.00000018,0.00000054,-0.00000010,0.00000021,- 0.00000233,-0.00000074,-0.00012664,-0.00023667,0.00010602,0.00020765,- 0.00007211,-0.00012166,-0.00001953,-0.00000317,-0.00000916,-0.00000589 ,0.00015006,-0.00005465,0.00000550,0.00002205,0.00001101,-0.00000902,- 0.00001459,0.00004163,0.00000748,0.00001135,0.,-0.00000262,0.00000317, -0.00000700,-0.00000138,-0.00000188,-0.00000261,-0.00000768,-0.0000071 6,0.00000144,0.00000587,0.00001299,-0.00000910,0.00000092,0.00000855,0 .00000070,0.00000216,-0.00000389,-0.00000307,-0.00000149,-0.00000289,- 0.00000293,0.00000230,0.00000742,0.00000405,-0.00000065,0.00000297,-0. 00000486,-0.00000137,-0.00000150,0.00000129,0.00000094,-0.00000389,-0. 00000176,-0.01081768,-0.00534186,0.00142084,0.00009755,-0.00177168,0.0 0068526,0.00354041,-0.00047187,-0.00261763,0.00050459,0.00158445,0.000 07720,0.00628319,-0.00091047,0.00996391,-0.00028640,-0.00106909,0.0001 4084,-0.01451787,0.49986690,-0.00000924,0.00008975,-0.00013639,-0.0000 0236,-0.00036237,0.00009685,0.00017693,-0.00023332,0.00022982,-0.00019 697,-0.00010177,-0.00025895,-0.00013947,-0.00004994,-0.00005857,0.0000 9943,0.00011799,0.00057930,-0.00010513,0.00006825,0.00015553,0.0003708 0,-0.00017870,0.00066195,0.00007862,-0.00019732,0.00008460,0.00067461, -0.00358089,-0.00225580,-0.01940505,-0.01683400,-0.10370377,-0.0011174 0,-0.00103344,-0.00069973,0.00021247,0.00014670,-0.00025097,0.00003058 ,-0.00029861,-0.00008360,0.00000546,0.00000213,-0.00000441,-0.00008025 ,0.00005409,0.00009541,-0.00001312,-0.00000185,0.00000720,0.00004480,0 .00004684,-0.00010817,-0.00001328,0.00000482,0.00001595,-0.00000500,-0 .00000186,0.00001740,0.00001137,0.00000238,-0.00001466,-0.00000451,-0. 00000142,-0.00000590,0.00000273,-0.00000875,0.00002517,-0.00001476,-0. 00000204,0.00001145,0.00000411,0.00000178,-0.00000272,0.00000331,-0.00 000232,-0.00000570,-0.00001863,-0.00001451,0.00001598,0.00000106,-0.00 000041,0.00001643,0.00000050,0.00000039,-0.00000455,0.00000201,0.00000 211,-0.00000381,0.00014926,0.00032457,-0.00013011,-0.00033615,0.000070 19,0.00009553,-0.00001795,-0.00001100,-0.00002655,0.00008727,-0.000090 56,0.00002950,-0.00000242,-0.00001983,-0.00000382,0.00001530,0.0001133 7,-0.00009805,0.00000796,-0.00002260,0.00001831,0.00000612,-0.00001912 ,0.00001538,-0.00000051,-0.00000336,-0.00001140,0.00000026,0.00001900, -0.00001317,-0.00000126,-0.00002174,0.00002739,0.00000155,-0.00002274, 0.00000306,-0.00000249,0.00000929,0.00000375,0.00000118,0.00000599,0.0 0000025,-0.00000723,-0.00003057,0.00000153,0.00000362,-0.00000929,0.00 001716,-0.00000064,0.00000498,-0.00000313,-0.00000214,0.00000465,-0.00 000266,-0.02311595,0.00164711,-0.01184862,0.00126550,0.00097675,0.0003 2709,0.00759879,-0.00278281,-0.00190936,0.00064660,-0.00008012,0.00168 236,0.00434904,0.00853293,0.01582392,0.00042486,-0.00002370,-0.0010427 6,-0.04332637,0.00949960,0.49605856,0.00004352,-0.00007998,0.00008575, 0.00002113,-0.00001186,0.00003963,0.00001432,-0.00001268,0.00006925,0. 00030728,0.00010991,-0.00030014,0.00004107,0.00021107,-0.00006651,-0.0 0003959,-0.00002482,-0.00019152,0.00003662,-0.00002237,-0.00006241,-0. 00007010,0.00004953,-0.00009103,-0.00002053,0.00004860,-0.00002310,0.0 0005967,0.00040795,0.00105659,-0.03888857,0.01418162,0.01805054,0.0003 9526,0.00008819,0.00046255,-0.00007256,-0.00005474,0.00009579,-0.00000 887,0.00010592,0.00003529,-0.00000360,-0.00000093,0.00000183,0.0000318 6,-0.00002430,-0.00003601,0.00000221,-0.00000067,-0.00000456,-0.000021 43,-0.00001387,0.00003902,0.00000813,0.00000213,-0.00000553,0.00000029 ,-0.00000083,-0.00000852,-0.00000451,-0.00000561,0.00000736,0.00000086 ,-0.00000138,0.00000026,-0.00000053,0.00000503,-0.00001075,0.00000626, -0.00000040,-0.00000351,-0.00000224,-0.00000443,-0.00000153,-0.0000029 0,0.00000370,0.00000513,0.00000873,0.00000485,-0.00000574,-0.00000076, -0.00000019,-0.00000582,0.00000038,0.00000009,0.00000166,-0.00000108,- 0.00000227,0.00000076,-0.00001411,-0.00005129,0.00001114,0.00007236,-0 .00000766,-0.00002259,0.00000529,0.00000198,0.00000769,-0.00003010,0.0 0001936,-0.00000572,-0.00000044,0.00000463,0.00000154,-0.00000421,-0.0 0003533,0.00002551,-0.00000404,0.00000915,-0.00000521,-0.00000279,0.00 000647,-0.00000443,0.00000050,0.00000172,0.00000492,0.00000144,-0.0000 0641,0.00000119,-0.00000021,0.00000500,-0.00000808,-0.00000047,0.00000 637,-0.00000067,-0.00000015,-0.00000164,-0.00000067,-0.00000057,-0.000 00153,-0.00000008,0.00000219,0.00000946,-0.00000081,-0.00000126,0.0000 0234,-0.00000488,0.00000012,-0.00000145,0.00000083,0.00000057,-0.00000 103,0.00000102,-0.00167063,-0.00024610,-0.00139266,-0.00232941,0.00045 419,0.00005850,-0.00199213,0.00088159,0.00114295,-0.00032430,-0.000069 81,-0.00031044,-0.00228180,-0.00159547,-0.00441677,-0.00000980,0.00000 106,0.00007170,-0.12706955,0.02826290,0.04602668,0.52342467,0.00004780 ,-0.00003054,0.00002307,-0.00002432,0.00006246,-0.00008862,-0.00001845 ,-0.00014614,0.00022139,0.00016755,-0.00098355,0.00028395,-0.00022054, 0.00045076,-0.00064714,-0.00001601,-0.00003167,-0.00006949,0.00000236, -0.00002456,-0.00003605,-0.00006733,0.00002450,-0.00008007,-0.00003215 ,0.00002802,-0.00000917,-0.00073626,-0.00021952,-0.00014059,-0.0009543 6,0.00056744,0.00169825,0.00014131,0.00007201,0.00037250,0.00001024,0. 00002666,0.00005732,-0.00000479,0.00003563,0.00001489,-0.00001155,-0.0 0000567,-0.00000375,0.00002722,-0.00001028,-0.00002273,0.00000156,-0.0 0000177,-0.00000400,-0.00000744,-0.00000182,0.00001363,0.00000817,0.00 000692,-0.00000186,-0.00000110,-0.00000455,-0.00000887,-0.00000189,-0. 00000977,0.00001182,-0.00000352,-0.00000315,-0.00000277,0.00000080,0.0 0000891,-0.00000090,0.00000133,-0.00000173,-0.00000369,-0.00000044,-0. 00000522,-0.00000163,-0.00000378,0.00000628,0.00000742,0.00000410,0.00 000115,-0.00000032,-0.00000052,-0.00000058,-0.00000198,-0.00000183,0.0 0000009,-0.00000003,-0.00000032,-0.00000452,-0.00000093,0.00001563,-0. 00004265,0.00000205,0.00004320,-0.00001428,-0.00001116,-0.00000081,0.0 0000174,0.00000283,-0.00002122,0.00002219,-0.00000385,-0.00000248,0.00 000287,0.00000217,0.00000053,-0.00002293,0.00001674,-0.00000128,0.0000 0715,-0.00000518,-0.00000338,0.00000545,-0.00000345,0.00000206,0.00000 191,0.00000566,-0.00000008,-0.00000639,-0.00000179,-0.00000079,0.00000 335,-0.00000562,-0.00000041,0.00000437,-0.00000036,0.00000031,-0.00000 124,-0.00000085,-0.00000138,-0.00000063,0.00000028,0.00000117,0.000007 41,0.00000048,-0.00000098,0.00000130,-0.00000338,-0.00000092,-0.000000 86,0.00000040,0.00000080,-0.00000116,-0.00000008,-0.00062700,0.0004856 8,0.00094634,-0.00039989,0.00031857,-0.00011962,-0.00043494,0.00035265 ,-0.00036018,-0.00007277,0.00000558,-0.00013427,-0.00023988,-0.0000290 2,-0.00095612,-0.00005019,-0.00015661,0.00008911,0.03457530,-0.0918302 5,-0.02871910,0.02856178,0.55915275,-0.00002392,0.00005893,0.00002850, 0.00009338,0.00016864,-0.00014953,-0.00026592,-0.00018564,0.00039455,0 .00025105,-0.00089865,0.00045871,0.00010413,-0.00021360,0.00012360,0.0 0004647,-0.00001140,-0.00018935,0.00004086,-0.00000548,-0.00004096,-0. 00009401,0.00009327,-0.00019214,0.00000171,0.00006468,-0.00002997,-0.0 0129615,0.00027492,-0.00032217,-0.01571526,0.00726898,0.01045469,0.000 31314,0.00020058,0.00077281,-0.00010974,-0.00012647,0.00006368,-0.0000 1229,0.00010210,0.00001009,-0.00000494,0.00000420,0.00000349,0.0000223 7,-0.00000440,-0.00002930,0.00000406,0.00000433,-0.00000412,-0.0000076 5,-0.00001828,0.00000841,0.00000091,-0.00000678,-0.00000105,0.00000166 ,0.00000432,0.00000422,-0.00000563,0.00000699,-0.00000989,0.00000427,0 .00000277,0.00000401,-0.00000839,-0.00000245,-0.00000733,0.00000485,0. 00000288,0.00000356,0.00000014,0.00000468,0.00000202,0.00000910,-0.000 00369,-0.00000281,0.00000214,0.00000348,-0.00000522,-0.00000035,-0.000 00007,-0.00000254,0.00000189,0.00000009,0.00000116,-0.00000007,0.00000 300,0.00000141,-0.00012554,-0.00013975,0.00006368,0.00012444,-0.000022 00,-0.00003269,0.00001072,0.00000038,0.00000563,-0.00001073,0.00003086 ,-0.00001361,0.00000449,0.00000851,-0.00000127,-0.00001292,-0.00001872 ,0.00002003,-0.00000504,0.00000257,-0.00000988,0.00000368,0.00000008,0 .00000068,-0.00000040,0.00000052,0.00000042,-0.00000567,0.00000026,-0. 00000349,-0.00000077,0.00000364,-0.00000780,0.00000085,0.00000393,0.00 000142,-0.00000101,0.00000115,0.00000242,0.00000362,-0.00000157,-0.000 00008,0.00000329,0.00000643,-0.00000306,-0.00000095,0.00000151,-0.0000 0331,0.00000322,-0.00000060,0.00000105,-0.00000011,-0.00000042,0.00000 064,-0.00170105,0.00114574,0.00148212,-0.00202509,0.00006794,-0.000259 30,-0.00163025,0.00013853,0.00009359,-0.00027717,-0.00015172,-0.000361 00,-0.00161341,-0.00138856,-0.00325802,-0.00003244,0.00011584,0.000046 75,0.05662413,-0.02890261,-0.12166719,0.04474625,-0.02338380,0.5499195 7,-0.00000758,-0.00001324,0.00001795,-0.00000507,0.00004549,-0.0000290 5,-0.00001731,0.00003712,-0.00003126,-0.00002557,0.00005339,-0.0000357 6,0.00003149,0.00000482,-0.00001088,0.00000031,-0.00002397,-0.00011656 ,0.00002643,-0.00001670,-0.00004051,-0.00007739,0.00004985,-0.00010975 ,-0.00002084,0.00004120,-0.00002021,-0.00054210,-0.00000287,-0.0003555 5,-0.00427438,0.00239349,0.00389314,0.00022066,0.00012286,0.00046770,- 0.00004049,-0.00002942,0.00005734,-0.00000696,0.00006484,0.00001569,-0 .00000189,-0.00000012,0.00000198,0.00001831,-0.00001309,-0.00002314,0. 00000267,0.00000012,-0.00000202,-0.00001167,-0.00001078,0.00002691,0.0 0000342,-0.00000044,-0.00000418,0.00000087,0.00000019,-0.00000468,-0.0 0000312,-0.00000151,0.00000400,0.00000096,0.00000010,0.00000108,0.0000 0023,0.00000211,-0.00000667,0.00000348,0.00000006,-0.00000311,-0.00000 111,-0.00000125,0.00000011,-0.00000183,0.00000112,0.00000145,0.0000047 0,0.00000352,-0.00000409,-0.00000036,0.,-0.00000396,0.00000005,-0.0000 0009,0.00000112,-0.00000058,-0.00000062,0.00000086,-0.00002421,-0.0000 6295,0.00003225,0.00006892,-0.00001226,-0.00001858,0.00000321,0.000000 31,0.00000338,-0.00002060,0.00002430,-0.00000718,0.00000025,0.00000467 ,0.00000099,-0.00000314,-0.00002505,0.00002056,-0.00000104,0.00000607, -0.00000395,-0.00000195,0.00000440,-0.00000389,-0.00000004,0.00000048, 0.00000255,-0.00000045,-0.00000472,0.00000261,0.00000011,0.00000482,-0 .00000599,-0.00000045,0.00000500,-0.00000078,0.00000072,-0.00000228,-0 .00000074,-0.00000043,-0.00000122,-0.00000015,0.00000129,0.00000724,-0 .00000008,-0.00000088,0.00000209,-0.00000393,-0.00000003,-0.00000111,0 .00000053,0.00000053,-0.00000136,0.00000029,0.00089115,0.00042106,0.00 143485,0.00007404,0.00000503,0.00013907,-0.00081626,0.00021571,0.00013 557,-0.00008113,-0.00007691,-0.00013565,0.00008766,-0.00063939,-0.0015 4935,-0.00003589,0.00002886,0.00005247,-0.02032928,-0.00346946,-0.0137 4522,-0.25237535,-0.01894354,-0.11034307,0.27544672,-0.00001332,0.0000 1314,-0.00000928,0.00000394,-0.00000419,-0.00000455,-0.00000929,-0.000 00886,0.00001510,-0.00007522,-0.00001341,0.00002811,0.00001908,-0.0000 9929,0.00006347,-0.00000504,0.00000752,0.00000336,-0.00000010,0.000003 94,0.00000263,0.00001067,-0.00000323,0.00001725,0.00000416,-0.00000632 ,0.00000298,0.00016796,0.00025358,0.00010206,0.00279915,-0.00124300,-0 .00199935,-0.00001051,-0.00000839,-0.00007555,-0.00000540,-0.00001206, -0.00000389,-0.00000026,0.00000125,0.00000093,0.00000274,0.00000153,0. 00000113,-0.00000399,0.00000263,0.00000320,-0.00000024,0.00000077,0.00 000035,0.00000114,-0.00000063,-0.00000157,-0.00000067,-0.00000113,0.00 000104,0.00000028,0.00000100,0.00000148,0.00000008,0.00000254,-0.00000 206,0.00000028,0.00000012,0.00000003,0.00000031,-0.00000027,-0.0000003 2,-0.00000044,0.00000029,0.00000015,-0.00000037,0.00000048,0.00000023, 0.00000125,-0.00000097,-0.00000042,-0.00000087,-0.00000007,0.,0.000000 07,0.00000019,0.00000018,0.00000020,-0.00000011,-0.00000001,0.00000004 ,0.00000047,0.00000016,-0.00000238,0.00000408,-0.00000267,-0.00000850, 0.00000212,0.00000344,-0.00000058,-0.00000065,-0.00000118,0.00000476,- 0.00000227,0.00000010,0.00000048,-0.00000042,-0.00000044,0.00000010,0. 00000549,-0.00000443,-0.00000028,-0.00000173,0.00000221,0.00000084,-0. 00000096,0.00000116,-0.00000013,-0.00000048,-0.00000051,0.00000060,0.0 0000132,-0.00000291,0.00000021,-0.00000095,0.00000126,0.00000025,-0.00 000102,0.00000017,-0.00000038,0.00000070,0.00000035,0.00000022,0.00000 012,0.00000004,-0.00000029,-0.00000163,-0.00000018,0.00000028,-0.00000 027,0.00000080,0.00000007,0.00000024,-0.00000002,-0.00000019,0.0000003 0,-0.00000007,-0.00016717,-0.00025822,-0.00079882,-0.00015359,-0.00014 767,0.00022264,0.00025019,-0.00006373,-0.00006237,0.00002106,-0.000102 91,0.00015063,0.00035071,0.00080539,0.00048816,-0.00002020,0.00000040, -0.00000640,0.01056436,-0.00104535,0.00677429,-0.02044119,-0.04537584, -0.01109856,0.01967653,0.04754178,0.00001686,-0.00003499,0.00001799,-0 .00002991,0.00000146,0.00000897,0.00003107,0.00004199,-0.00004273,0.00 003262,0.00006754,-0.00014137,-0.00002247,0.00021638,-0.00016204,-0.00 003357,-0.00000730,-0.00004353,0.00000793,-0.00000875,-0.00002161,-0.0 0002101,0.00000187,0.00000116,-0.00001950,0.00000500,-0.00000237,0.000 02155,0.00004447,0.00040467,0.00437572,-0.00206840,-0.00296809,0.00009 025,0.00000974,0.00004485,-0.00000074,0.00001204,0.00003710,-0.0000038 1,0.00002687,0.00001015,0.00000201,-0.00000171,0.00000062,0.00000653,- 0.00001254,-0.00000746,0.00000039,-0.00000145,0.00000007,-0.00001179,- 0.00000357,0.00002419,0.00000445,0.00000356,-0.00000431,-0.00000040,-0 .00000200,-0.00000717,-0.00000077,-0.00000630,0.00000800,-0.00000090,- 0.00000125,-0.00000061,0.00000289,0.00000219,-0.00000408,0.00000172,-0 .00000083,-0.00000446,-0.00000111,-0.00000256,-0.00000028,-0.00000589, 0.00000373,0.00000340,0.00000467,0.00000168,-0.00000231,-0.00000024,0. 00000013,-0.00000321,-0.00000030,-0.00000002,0.00000084,-0.00000080,-0 .00000189,0.00000032,0.00004333,0.00000726,-0.00000782,0.00000049,0.00 000051,-0.00000005,-0.00000257,-0.00000026,-0.00000011,-0.00001305,0.0 0000749,-0.00000047,-0.00000211,0.00000025,0.00000165,0.00000255,-0.00 001282,0.00000878,0.00000126,0.00000482,-0.00000282,-0.00000370,0.0000 0387,-0.00000342,0.00000046,0.00000085,0.00000284,0.00000002,-0.000004 83,0.00000365,-0.00000011,0.00000189,-0.00000178,-0.00000058,0.0000024 0,-0.00000104,0.00000101,-0.00000226,-0.00000108,-0.00000145,-0.000000 22,0.00000013,0.00000002,0.00000316,0.00000085,-0.00000040,0.00000098, -0.00000175,-0.00000115,-0.00000063,0.00000001,0.00000048,-0.00000085, 0.00000011,-0.00016570,-0.00051811,-0.00130871,-0.00021364,0.00028516, 0.00038098,0.00020537,-0.00009352,-0.00009863,0.00007056,0.00011408,0. 00012097,0.00055286,0.00012867,0.00111765,-0.00005364,0.00001423,0.000 00076,0.01732545,0.00198577,0.00755944,-0.11439069,-0.01061862,-0.1049 3471,0.11963104,0.01347138,0.11293273,-0.00000590,0.00007413,-0.000002 82,0.00011114,-0.00010956,0.00004351,0.00000733,0.00000461,0.00001484, 0.00010946,-0.00004589,0.00012326,-0.00012130,-0.00023322,0.00022150,0 .00002232,0.00001333,0.00004403,-0.00000272,0.00001145,0.00002974,0.00 002489,-0.00000502,0.00001808,0.00002422,-0.00001072,0.00000245,0.0000 0066,-0.00007652,-0.00003476,0.00225501,-0.00042451,0.00007161,-0.0000 8716,-0.00004395,-0.00010867,-0.00000161,-0.00001591,-0.00003864,0.000 00123,-0.00002300,-0.00000944,-0.00000023,0.00000166,0.00000013,-0.000 01103,0.00001422,0.00000843,-0.00000010,0.00000212,0.00000039,0.000010 50,0.00000290,-0.00002449,-0.00000066,-0.00000105,0.00000158,0.0000000 9,0.00000115,0.00000660,-0.00000522,0.00000335,-0.00001265,0.00000041, 0.00000143,0.00000253,-0.00000181,-0.00000297,0.00000519,-0.00000228,0 .00000055,0.00000389,0.00000184,0.00000341,0.00000206,0.00000431,-0.00 000148,-0.00000980,-0.00000476,-0.00000186,0.00000183,0.00000035,0.000 00004,0.00000320,0.00000017,0.00000004,-0.00000072,0.00000068,0.000001 91,-0.00000011,-0.00002496,-0.00001409,0.00001425,-0.00001267,0.000001 24,0.00000448,0.00000110,-0.00000019,-0.00000136,0.00001478,-0.0000110 8,0.00000209,0.00000186,-0.00000075,-0.00000169,-0.00000208,0.00001662 ,-0.00001063,0.00000029,-0.00000611,-0.00000126,0.00000341,-0.00000482 ,0.00000336,0.00000082,-0.00000052,-0.00000254,-0.00000403,0.00000954, 0.00000148,-0.00000053,-0.00000233,0.00000221,0.00000087,-0.00000301,0 .00000130,0.00000052,0.00000102,0.00000225,0.00000182,0.00000059,0.000 00046,-0.00000047,-0.00000372,-0.00000077,0.00000045,-0.00000134,0.000 00212,0.00000104,0.00000070,-0.00000029,-0.00000031,0.00000056,-0.0000 0027,-0.00105665,-0.00059168,-0.00043084,-0.00163925,-0.00088909,-0.00 024008,0.00018698,-0.00004930,-0.00005367,0.00002900,0.00000368,0.0000 0396,0.00004580,0.00025803,0.00004645,0.00007239,-0.00005220,0.0000160 0,-0.00229279,-0.01361987,0.02100158,-0.04646955,-0.00487015,0.0102775 0,0.00269956,0.01479214,-0.02396480,0.05081217,-0.00004509,-0.00002853 ,-0.00010045,-0.00019294,0.00003989,0.00002433,0.00007775,-0.00006885, -0.00023399,0.00014285,-0.00183153,0.00168500,-0.00004922,-0.00010846, -0.00000038,0.00000750,-0.00002169,0.00007595,-0.00000470,-0.00000568, 0.00001755,0.00002083,-0.00003610,0.00004356,-0.00000463,-0.00001935,0 .00000590,0.00019990,-0.00006060,-0.00014991,-0.00079518,0.00006369,0. 00051919,-0.00013303,-0.00001326,-0.00021392,0.00003925,0.00008964,-0. 00004010,0.00000575,-0.00005751,-0.00000811,0.00000037,-0.00000266,-0. 00000125,-0.00000436,-0.00000643,0.00000924,-0.00000342,-0.00000391,0. 00000097,-0.00000133,0.00001355,0.00000067,-0.00000323,0.00000668,-0.0 0000570,-0.00000134,-0.00000292,-0.00000330,0.00000265,-0.00000767,0.0 0000330,-0.00000071,-0.00000148,-0.00000055,0.00000353,-0.00000148,0.0 0000511,0.00000041,-0.00000137,0.00000089,-0.00000004,-0.00000498,-0.0 0000263,-0.00000886,0.00000535,-0.00000434,0.00000150,-0.00000053,0.00 000190,-0.00000015,-0.00000025,0.00000125,0.00000007,0.00000050,-0.000 00016,0.00000006,-0.00000207,-0.00000072,0.00005832,0.00005183,0.00000 153,-0.00003678,0.00000301,0.00001185,-0.00000323,0.00000127,-0.000000 67,0.00000087,-0.00001010,0.00000364,-0.00000208,-0.00000271,0.0000009 5,0.00000677,0.00000229,-0.00000023,0.00000577,0.00000482,0.00000320,- 0.00000301,0.00000026,-0.00000369,-0.00000095,-0.00000143,-0.00000191, -0.00000211,-0.00000577,0.00000689,0.00000125,0.00000165,0.00000303,-0 .00000116,-0.00000022,-0.00000161,0.00000086,-0.00000373,-0.00000309,- 0.00000278,0.00000010,-0.00000093,-0.00000150,-0.00000132,0.00000292,0 .00000025,-0.00000014,0.00000031,-0.00000210,-0.00000016,-0.00000055,0 .00000043,-0.00000117,-0.00000070,0.00007336,0.00043588,0.00089822,-0. 00055988,-0.00026460,-0.00027519,0.00009403,-0.00006094,-0.00004748,0. 00000596,-0.00002930,-0.00003509,0.00004581,-0.00008669,-0.00009127,-0 .00000011,0.00001980,-0.00002002,-0.00083148,0.00590745,-0.01269945,-0 .00654675,-0.11453068,0.11660182,-0.00008047,0.00075479,-0.00449338,0. 00688758,0.12090488,0.00002753,-0.00003272,0.00013913,0.00006174,-0.00 005108,0.00000620,0.00000588,0.00009072,-0.00012880,-0.00018355,0.0021 6049,-0.00132292,0.00006150,0.00007297,-0.00024196,-0.00000342,0.00001 093,-0.00004550,0.00001083,0.00000446,-0.00000049,0.00000298,0.0000070 4,-0.00001786,0.00000874,0.00000455,-0.00000356,0.00009074,-0.00001474 ,0.00031842,-0.00069791,0.00026470,0.00053912,0.00007932,0.00000909,0. 00009540,-0.00004121,-0.00006150,0.00000876,0.00000011,0.00003157,0.00 001546,0.00000005,0.00000099,0.00000031,0.00000835,0.00000076,-0.00000 582,0.00000088,0.00000168,-0.00000076,-0.00000012,-0.00000448,0.000000 94,0.00000145,-0.00000142,0.00000022,0.00000053,0.00000210,0.00000305, -0.00000237,0.00000100,-0.00000846,0.00000204,0.00000170,0.00000266,-0 .00000211,-0.00000268,-0.00000133,0.00000161,0.00000123,0.00000196,-0. 00000019,0.00000179,0.00000040,0.00000157,-0.00000381,-0.00000334,-0.0 0000002,0.00000157,-0.00000165,0.00000007,0.00000007,-0.00000030,0.000 00045,0.00000009,0.00000019,0.00000014,0.00000149,0.00000064,-0.000032 53,0.00000358,-0.00000085,0.00001698,0.00000387,-0.00000628,0.00000273 ,-0.00000106,0.00000044,0.00000262,0.00000146,-0.00000346,0.00000216,0 .00000148,-0.00000033,-0.00000146,0.00000265,-0.00000030,0.00000161,-0 .00000024,-0.00000378,0.00000088,-0.00000147,0.00000050,-0.00000079,0. 00000060,-0.00000230,0.00000016,0.00000402,0.00000520,0.00000113,-0.00 000045,0.00000077,0.00000036,-0.00000033,0.00000025,-0.00000004,0.0000 0020,-0.00000022,0.00000036,-0.00000020,-0.00000007,0.00000008,-0.0000 0048,-0.00000047,0.00000015,-0.00000027,0.00000031,0.00000036,-0.00000 003,0.00000008,0.,-0.00000016,0.00000007,-0.00017507,-0.00040649,-0.00 042522,-0.00077020,-0.00022905,0.00029547,-0.00018310,0.00009931,0.000 15965,0.00000433,0.00009257,-0.00000118,-0.00018847,-0.00020872,0.0000 5094,-0.00005019,0.00004158,0.00000130,-0.00174728,0.01020544,-0.01721 744,0.01274826,0.11460975,-0.24348948,0.00289141,0.00631609,-0.0103078 0,-0.01440090,-0.12575315,0.26599854,0.00000166,0.00001853,-0.00000114 ,0.00001299,-0.00000510,-0.00001437,-0.00002120,-0.00004262,0.00004936 ,0.00004482,-0.00004767,-0.00001198,0.00000158,-0.00003850,0.00005341, 0.00000394,0.00001471,0.00004548,-0.00001299,0.00000357,0.00001874,0.0 0002543,-0.00001482,0.00003459,0.00001079,-0.00001426,0.00000601,-0.00 000386,0.00005921,0.00000503,0.00230445,-0.00032311,0.00017600,-0.0000 7904,-0.00002905,-0.00015071,0.00001042,0.00000376,-0.00002703,0.00000 705,-0.00002955,-0.00000403,-0.00000090,-0.00000030,-0.00000145,-0.000 00393,0.00000983,0.00000638,-0.00000032,0.00000051,0.00000146,0.000008 11,0.00000383,-0.00001552,-0.00000242,-0.00000117,0.00000215,-0.000000 10,0.00000028,0.00000324,0.00000114,0.00000247,-0.00000310,-0.00000025 ,0.00000076,-0.00000009,-0.00000097,-0.00000253,0.00000350,-0.00000200 ,0.00000051,0.00000177,0.00000112,0.00000259,0.00000083,0.00000204,-0. 00000203,-0.00000068,-0.00000274,-0.00000185,0.00000195,0.00000027,0.0 0000001,0.00000203,-0.00000007,0.00000003,-0.00000056,0.00000036,0.000 00120,-0.00000023,-0.00000194,0.00001700,-0.00000578,-0.00001964,0.000 00423,0.00000511,-0.00000044,0.,-0.00000148,0.00000887,-0.00000894,0.0 0000218,0.00000048,-0.00000135,-0.00000068,0.00000030,0.00001154,-0.00 000833,0.00000023,-0.00000288,0.00000064,0.00000140,-0.00000216,0.0000 0209,-0.00000006,-0.00000017,-0.00000145,-0.00000076,0.00000192,-0.000 00165,-0.00000021,-0.00000195,0.00000220,0.00000024,-0.00000213,0.0000 0049,0.,0.00000119,0.00000062,0.00000075,0.00000050,0.00000013,-0.0000 0041,-0.00000296,-0.00000015,0.00000032,-0.00000084,0.00000160,0.00000 042,0.00000051,-0.00000019,-0.00000025,0.00000045,-0.00000022,-0.00085 375,0.00015683,-0.00097928,-0.00089587,0.00070476,-0.00062833,0.000197 18,-0.00009705,-0.00003955,0.00002496,0.00000381,0.00001318,-0.0000586 5,-0.00011899,0.00026458,0.00007479,0.00002660,-0.00001385,0.00311128, 0.02453013,0.00418082,-0.05373367,-0.04561099,-0.00739477,-0.00347419, -0.02746712,-0.00366092,-0.00195623,-0.00063933,-0.00108932,0.05746664 ,0.00001187,0.00001141,0.00002367,0.00006594,0.00001383,0.00001040,-0. 00006069,-0.00004418,0.00012825,0.00006883,-0.00027824,0.00017221,0.00 001304,-0.00005412,0.00003188,-0.00000555,0.00002544,-0.00004745,0.000 00936,0.00001364,-0.00000664,0.00000370,0.00002516,-0.00000806,0.00001 159,0.00000923,-0.00000320,0.00014250,0.00024389,0.00030719,-0.0004445 6,0.00010105,0.00023957,0.00007481,-0.00002151,0.00006105,-0.00003712, -0.00007380,0.00002202,-0.00000010,0.00003587,0.00001158,0.00000445,0. 00000439,0.00000287,-0.00000103,0.00000784,-0.00000186,0.00000178,0.00 000360,0.00000070,0.00000016,-0.00000756,0.00000181,-0.00000138,-0.000 00505,0.00000063,0.00000101,0.00000277,0.00000315,0.00000061,0.0000055 7,-0.00000425,0.00000048,0.00000111,0.00000141,-0.00000323,-0.00000200 ,-0.00000058,0.00000041,0.00000211,0.00000054,0.00000033,0.00000561,0. 00000295,0.00000477,-0.00000412,0.00000007,-0.00000063,0.00000063,-0.0 0000161,0.00000043,0.00000049,-0.00000097,0.00000047,-0.00000028,0.000 00046,-0.00000012,0.00000255,0.00000101,-0.00003872,-0.00003052,0.0000 0161,0.00001675,0.00000115,-0.00000310,0.00000242,-0.00000185,0.000000 12,0.00000260,0.00000175,-0.00000141,0.00000174,0.00000070,-0.00000150 ,-0.00000476,-0.00000024,-0.00000144,-0.00000307,-0.00000412,-0.000001 90,0.00000277,-0.00000133,0.00000238,0.00000053,0.00000055,0.00000019, -0.00000028,0.00000253,-0.00000382,-0.00000094,-0.00000122,-0.00000133 ,0.00000060,-0.00000030,0.00000087,-0.00000117,0.00000217,0.00000183,0 .00000182,-0.00000005,0.00000036,0.00000114,-0.00000066,-0.00000225,0. 00000002,-0.00000001,0.00000015,0.00000167,0.00000012,0.00000046,-0.00 000038,0.00000129,0.00000120,0.00006650,-0.00035949,-0.00090544,0.0000 0338,0.00019435,0.00039358,-0.00012007,0.00004914,0.00017664,-0.000015 06,-0.00003542,0.00008275,-0.00014670,0.00029350,0.00005477,-0.0000727 3,0.00000123,0.00001951,-0.00442225,-0.01345708,-0.00111338,-0.0435108 5,-0.29055427,-0.04494605,0.00132897,-0.00109532,0.00108329,-0.0024666 0,-0.01239854,-0.00561187,0.04668512,0.31598885,-0.00000750,-0.0000240 8,-0.00001722,-0.00002628,-0.00006369,0.00007414,0.00009383,0.00015143 ,-0.00023984,-0.00016018,0.00050732,-0.00016973,0.00000728,-0.00001283 ,0.00008601,0.00000008,-0.00000452,0.00003880,-0.00000881,-0.00000954, 0.00000297,0.00001328,-0.00002275,0.00002973,-0.00000434,-0.00000924,0 .00000401,0.00023350,-0.00000242,0.00002380,-0.00068095,0.00054242,0.0 0048659,-0.00006740,-0.00001809,-0.00011013,0.00002492,0.00005540,-0.0 0001844,0.00000840,-0.00003247,0.00001130,-0.00000294,-0.00000265,-0.0 0000164,0.00000951,-0.00000128,-0.00000328,-0.00000209,-0.00000307,-0. 00000023,0.00000036,0.00000562,-0.00000143,0.00000102,0.00000346,-0.00 000049,-0.00000069,-0.00000206,-0.00000235,-0.00000002,-0.00000400,0.0 0000353,-0.00000044,-0.00000081,-0.00000106,0.00000338,0.00000157,0.00 000058,-0.00000057,-0.00000196,-0.00000065,-0.00000021,-0.00000389,-0. 00000251,-0.00000387,0.00000278,0.00000037,0.00000010,-0.00000056,0.00 000128,-0.00000019,-0.00000034,0.00000064,-0.00000032,0.00000007,-0.00 000027,0.00000003,-0.00000155,-0.00000070,0.00003609,0.00003120,-0.000 00689,-0.00002243,0.00000174,0.00000711,-0.00000189,0.00000059,0.00000 004,-0.00000136,-0.00000526,0.00000294,-0.00000164,-0.00000177,0.00000 049,0.00000354,-0.00000183,-0.00000078,0.00000145,0.00000175,0.0000028 7,-0.00000187,0.00000102,-0.00000168,-0.00000047,-0.00000032,0.0000000 9,0.00000246,-0.00000081,0.00000368,0.00000008,0.00000062,0.00000074,- 0.00000057,0.00000019,-0.00000072,0.00000135,-0.00000154,-0.00000142,- 0.00000155,0.00000019,-0.00000020,-0.00000093,0.00000030,0.00000139,-0 .00000001,-0.00000012,0.00000002,-0.00000119,-0.00000014,-0.00000041,0 .00000017,-0.00000022,-0.00000018,-0.00020046,0.00050840,0.00015849,-0 .00049080,0.00050688,-0.00035553,-0.00001429,0.00005038,0.00008715,-0. 00000106,-0.00004131,0.00000723,-0.00006553,0.00012330,-0.00015345,-0. 00003745,-0.00002824,0.00001059,-0.00620139,-0.01917261,-0.00552592,-0 .00675048,-0.04351749,-0.05462610,-0.00103165,-0.01420883,-0.00336429, 0.00469184,0.02593631,0.00688573,0.00716131,0.05154457,0.05801815,-0.0 0000957,-0.00003299,0.00006578,0.00005160,0.00011359,-0.00004536,-0.00 010656,0.00001471,0.00004177,0.00011506,-0.00009134,0.00010854,0.00006 326,-0.00009254,0.00004666,0.00004613,-0.00002531,-0.00027892,0.000070 43,-0.00003716,-0.00010557,-0.00011962,0.00013997,-0.00019792,-0.00003 675,0.00009816,-0.00004972,-0.00469854,-0.00134800,-0.00182832,-0.0105 2881,0.01477973,-0.04028608,0.00039306,-0.00015279,0.00183137,-0.00012 459,-0.00012422,0.00014260,-0.00001481,0.00017472,0.00004694,-0.000009 98,0.00000275,0.00000390,0.00005173,-0.00002310,-0.00006527,0.00000677 ,0.00000225,-0.00000714,-0.00002758,-0.00002929,0.00005234,0.00000731, -0.00000454,-0.00000847,0.00000231,0.00000256,-0.00000617,-0.00000771, 0.00000167,0.00000290,0.00000391,0.00000113,0.00000354,-0.00000403,0.0 0000306,-0.00001549,0.00000913,0.00000131,-0.00000291,-0.00000211,-0.0 0000064,0.00000067,0.00000162,0.00000155,0.00000079,0.00001075,0.00000 870,-0.00001077,-0.00000107,-0.00000044,-0.00000845,0.00000112,-0.0000 0005,0.00000254,-0.00000109,0.00000015,0.00000209,-0.00009797,-0.00015 637,0.00008493,0.00017004,-0.00002340,-0.00003675,0.00000722,-0.000006 06,0.00000264,-0.00004269,0.00006761,-0.00001908,0.00000201,0.00001185 ,-0.00000023,-0.00001287,-0.00005274,0.00003930,-0.00000420,0.00000998 ,-0.00001004,-0.00000132,0.00000732,-0.00000573,-0.00000043,0.00000146 ,0.00000449,-0.00000214,-0.00000710,0.00000373,-0.00000015,0.00000910, -0.00001382,-0.00000046,0.00000988,-0.00000018,0.00000109,-0.00000250, -0.00000079,0.00000015,-0.00000253,-0.00000056,0.00000414,0.00001610,- 0.00000237,-0.00000224,0.00000359,-0.00000803,0.00000131,-0.00000203,0 .00000138,0.00000078,-0.00000176,0.00000134,-0.00060940,0.00487294,0.0 0333811,-0.00013929,0.00019695,-0.00008173,0.00013815,-0.00045113,-0.0 0161950,-0.00009880,-0.00019439,0.00008174,0.00173654,0.00007804,-0.00 222233,-0.00028231,0.00003904,-0.00027577,-0.07136540,-0.00678827,0.01 548842,-0.00288329,-0.01266307,0.02394136,0.00066376,-0.00036323,0.000 37084,-0.00359260,0.00186128,0.00367866,0.00071632,-0.00054682,-0.0008 0286,0.57579304,0.00001605,-0.00003379,0.00004186,0.00003527,0.0000225 7,0.00004951,-0.00002701,0.00015805,-0.00009597,-0.00005995,0.00002360 ,0.00011305,0.00000110,0.00011485,-0.00007242,-0.00000501,-0.00002431, -0.00013974,0.00002659,-0.00002986,-0.00005046,-0.00009497,0.00005255, -0.00012095,-0.00003031,0.00004484,-0.00002159,-0.00109351,-0.00057186 ,-0.00067956,0.00278194,0.00126695,-0.00072378,0.00025608,0.00012630,0 .00069071,-0.00004551,-0.00003478,0.00007825,-0.00000311,0.00008700,0. 00002428,-0.00000749,-0.00000247,-0.00000227,0.00002982,-0.00001287,-0 .00003524,0.00000414,0.00000039,-0.00000375,-0.00001091,-0.00001251,0. 00002603,0.00000555,-0.00000099,-0.00000407,0.00000082,-0.00000037,-0. 00000485,-0.00000297,-0.00000196,0.00000588,0.00000045,0.00000036,0.00 000121,-0.00000053,0.00000481,-0.00000649,0.00000357,-0.00000009,-0.00 000285,-0.00000076,-0.00000134,0.00000044,-0.00000151,0.00000124,0.000 00260,0.00000543,0.00000444,-0.00000437,-0.00000067,-0.00000051,-0.000 00396,-0.00000066,0.00000005,0.00000080,-0.00000030,-0.00000128,0.0000 0057,-0.00002681,-0.00007465,0.00003676,0.00008210,-0.00001427,-0.0000 2131,0.00000189,0.00000044,0.00000251,-0.00002535,0.00003363,-0.000009 02,-0.00000019,0.00000623,0.00000158,-0.00000429,-0.00002714,0.0000218 7,-0.00000356,0.00000529,-0.00000554,-0.00000138,0.00000486,-0.0000031 4,0.00000064,0.00000135,0.00000358,0.00000159,-0.00000456,0.00000396,- 0.00000069,0.00000480,-0.00000781,-0.00000038,0.00000530,-0.00000025,0 .00000027,-0.00000152,-0.00000037,-0.00000013,-0.00000111,0.,0.0000016 1,0.00000888,-0.00000015,-0.00000121,0.00000192,-0.00000438,0.00000012 ,-0.00000105,0.00000057,0.00000081,-0.00000165,0.,-0.00053539,0.000550 77,0.00010724,0.00011329,0.00016606,0.00006708,-0.00033734,0.00008283, -0.00022617,-0.00003662,-0.00003565,-0.00005099,0.00043126,0.00017216, -0.00029398,0.00012432,-0.00011054,0.00001017,-0.00335640,-0.10674728, 0.05286262,-0.00095694,0.00600519,-0.00925858,-0.00025310,0.00007161,0 .00012897,0.00253842,-0.00077969,-0.00283915,0.00069139,0.00079857,-0. 00117508,0.00072847,0.54520685,0.00001242,-0.00000410,0.00001079,0.000 07741,-0.00003939,0.00010734,-0.00000963,0.00009019,-0.00005258,-0.000 05403,-0.00004657,0.00014809,-0.00000861,0.00004991,-0.00001115,0.0000 1218,0.00000660,-0.00004082,0.00000929,-0.00000101,-0.00001246,0.00004 163,0.00001319,0.00004381,0.00001074,0.00000513,-0.00000585,0.00008654 ,-0.00115148,-0.00051963,-0.01298491,0.00788332,-0.02488644,0.00002318 ,-0.00021224,0.00025667,-0.00001866,-0.00002730,0.00001503,-0.00000152 ,0.00002234,0.00000128,-0.00000237,0.00000140,0.00000062,0.00000553,0. 00000141,-0.00000676,0.00000115,0.00000088,-0.00000132,-0.00000129,-0. 00000411,0.00000240,0.00000019,-0.00000196,-0.00000019,0.00000030,0.00 000078,0.00000034,0.00000021,0.00000137,-0.00000049,0.00000035,0.00000 035,0.00000050,-0.00000176,0.00000128,-0.00000110,0.00000098,0.0000004 1,-0.00000012,0.00000019,0.00000034,0.00000066,0.00000129,-0.00000010, 0.00000036,0.00000091,0.00000105,-0.00000083,-0.00000014,-0.00000013,- 0.00000076,0.00000008,-0.00000003,0.00000017,-0.00000009,0.00000036,0. 00000020,-0.00001618,-0.00000670,0.00000073,0.00000319,0.00000423,0.00 000314,0.00000249,0.00000039,0.00000168,-0.00000378,-0.00000537,0.0000 0362,0.00000082,-0.00000074,-0.00000113,-0.00000318,-0.00000169,-0.000 00020,-0.00000442,-0.00000311,-0.00000013,0.00000152,0.00000046,0.0000 0117,0.00000104,0.00000051,0.00000056,0.00000309,0.00000251,-0.0000003 7,0.00000028,-0.00000063,-0.00000083,0.00000007,-0.00000011,0.00000016 ,-0.00000159,0.00000120,0.00000088,0.00000127,-0.00000011,0.00000061,0 .00000037,0.00000106,-0.00000027,-0.00000003,0.00000077,-0.00000082,0. 00000119,-0.00000028,0.00000040,0.00000002,-0.00000053,0.00000006,-0.0 0084518,0.00238102,0.00019621,0.00009499,0.00016417,-0.00008604,0.0007 9336,0.00007183,0.00003980,0.00003610,0.00007405,0.00006151,0.00009053 ,0.00106682,0.00027343,-0.00013248,-0.00034652,-0.00038117,0.00867332, 0.05092218,-0.15084670,0.00901332,0.01035509,-0.02690160,-0.00139464,0 .00040565,0.00064163,0.00226959,-0.00131335,-0.00153255,-0.00120326,0. 00118544,0.00112108,0.00130245,0.04922179,0.49937852,-0.00000035,-0.00 000980,0.00001159,-0.00000761,0.00003124,-0.00002768,-0.00000929,0.000 01397,-0.00001273,0.00001397,0.00000041,-0.00000220,0.00000867,0.00001 258,-0.00001815,0.00000414,-0.00001659,-0.00007849,0.00001804,-0.00001 052,-0.00002867,-0.00004565,0.00003739,-0.00006750,-0.00001363,0.00002 677,-0.00001302,-0.00021073,-0.00015248,-0.00052681,0.00016223,-0.0000 1742,0.00009664,0.00016989,0.00003075,0.00034681,-0.00002696,-0.000018 93,0.00003665,-0.00000464,0.00004142,0.00000953,-0.00000139,0.00000030 ,0.00000187,0.00001183,-0.00000868,-0.00001557,0.00000195,0.00000015,- 0.00000103,-0.00000861,-0.00000752,0.00001981,0.00000255,0.00000015,-0 .00000315,0.00000060,0.,-0.00000343,-0.00000226,-0.00000141,0.00000277 ,0.00000058,-0.00000003,0.00000083,0.00000042,0.00000155,-0.00000454,0 .00000238,0.00000014,-0.00000219,-0.00000085,-0.00000069,0.00000030,-0 .00000132,0.00000072,0.00000104,0.00000302,0.00000239,-0.00000299,-0.0 0000017,0.00000011,-0.00000281,0.00000014,-0.00000011,0.00000084,-0.00 000042,-0.00000058,0.00000066,-0.00001425,-0.00003793,0.00002278,0.000 04344,-0.00000762,-0.00001196,0.00000242,0.00000013,0.00000204,-0.0000 1328,0.00001568,-0.00000485,-0.00000013,0.00000309,0.00000088,-0.00000 175,-0.00001757,0.00001413,0.00000011,0.00000472,-0.00000263,-0.000001 62,0.00000309,-0.00000292,-0.00000002,0.00000020,0.00000179,-0.0000010 5,-0.00000348,0.00000142,0.00000041,0.00000289,-0.00000334,-0.00000027 ,0.00000352,-0.00000081,0.00000023,-0.00000163,-0.00000065,-0.00000032 ,-0.00000082,0.,0.00000066,0.00000500,-0.00000027,-0.00000064,0.000001 33,-0.00000259,-0.00000018,-0.00000069,0.00000024,0.00000036,-0.000001 06,0.00000002,0.00023839,0.00040886,0.00054518,-0.00002646,-0.00005361 ,-0.00001107,0.00014685,0.00017220,0.00002767,-0.00000898,0.00000513,- 0.00002227,0.00042125,-0.00006466,-0.00022898,0.00007578,-0.00027125,- 0.00003340,-0.00049234,-0.00127849,0.00286304,0.00017946,-0.00020551,0 .00077841,0.00004796,-0.00021927,0.00011226,0.00026944,0.00010021,-0.0 0003158,-0.00001245,0.00012467,-0.00010211,-0.25469767,-0.01136079,-0. 11068753,0.27494548,-0.00000128,0.00001094,-0.00001788,-0.00001441,-0. 00001319,-0.00000276,0.00001352,-0.00002036,0.00000529,-0.00000665,0.0 0000976,-0.00002285,-0.00001172,-0.00000249,0.00000698,-0.00000737,0.0 0000944,0.00007191,-0.00001601,0.00001174,0.00002507,0.00003591,-0.000 03462,0.00005441,0.00001209,-0.00002390,0.00001229,0.00079570,0.000339 88,0.00063722,0.00071269,-0.00046602,0.00432337,-0.00012483,0.00001789 ,-0.00042871,0.00002890,0.00002764,-0.00003573,0.00000353,-0.00004311, -0.00000985,0.00000247,0.00000032,-0.00000020,-0.00001358,0.00000542,0 .00001719,-0.00000210,-0.00000043,0.00000152,0.00000542,0.00000677,-0. 00001245,-0.00000187,0.00000086,0.00000218,-0.00000044,-0.00000029,0.0 0000180,0.00000161,0.00000022,-0.00000148,-0.00000045,-0.00000030,-0.0 0000061,0.00000065,-0.00000102,0.00000345,-0.00000198,-0.00000020,0.00 000102,0.00000040,0.00000006,-0.00000022,0.00000009,-0.00000031,-0.000 00047,-0.00000268,-0.00000199,0.00000237,0.00000028,0.00000018,0.00000 198,0.00000007,0.,-0.00000051,0.00000024,0.00000001,-0.00000043,0.0000 2059,0.00003967,-0.00002040,-0.00004267,0.00000586,0.00000907,-0.00000 142,0.00000077,-0.00000066,0.00001179,-0.00001667,0.00000482,-0.000000 21,-0.00000305,-0.00000012,0.00000281,0.00001289,-0.00000974,0.0000015 5,-0.00000242,0.00000262,0.00000043,-0.00000202,0.00000144,-0.00000018 ,-0.00000050,-0.00000143,0.00000005,0.00000183,-0.00000106,0.00000026, -0.00000235,0.00000375,0.00000015,-0.00000247,0.,-0.00000038,0.0000007 1,0.00000004,0.00000005,0.00000057,0.00000005,-0.00000089,-0.00000427, 0.00000026,0.00000058,-0.00000093,0.00000213,-0.00000020,0.00000052,-0 .00000030,-0.00000031,0.00000065,-0.00000012,0.00037522,-0.00079421,-0 .00038674,0.00001137,-0.00002932,0.00001014,-0.00015097,-0.00005462,0. 00019911,0.00001860,0.00000791,0.00000657,-0.00022510,0.00012208,0.000 26881,-0.00008459,0.00011517,-0.00001716,0.01550766,-0.00033338,0.0061 1532,0.00044055,0.00031550,-0.00071651,-0.00023758,0.00014719,-0.00017 847,0.00002707,-0.00019537,-0.00016860,-0.00014617,-0.00003061,0.00001 169,-0.01304544,-0.04597975,-0.00596489,0.01283187,0.04696464,-0.00000 306,-0.00001804,0.00002670,0.00000289,0.00005349,-0.00003261,-0.000032 86,0.00001784,-0.00000055,0.00003124,-0.00002349,0.00002794,0.00002246 ,0.00000084,-0.00002091,0.00001315,-0.00001873,-0.00012708,0.00003038, -0.00001899,-0.00004771,-0.00007494,0.00005856,-0.00011203,-0.00002363 ,0.00004483,-0.00002250,-0.00180615,-0.00021911,-0.00048303,-0.0011722 4,0.00295596,-0.00745663,0.00018932,0.00004219,0.00071813,-0.00004909, -0.00004149,0.00006573,-0.00000737,0.00007637,0.00002073,-0.00000364,0 .00000018,0.00000178,0.00002319,-0.00001323,-0.00002877,0.00000288,0.0 0000044,-0.00000288,-0.00001380,-0.00001256,0.00002751,0.00000382,-0.0 0000094,-0.00000463,0.00000092,0.00000049,-0.00000436,-0.00000347,-0.0 0000093,0.00000339,0.00000142,0.00000021,0.00000137,-0.00000058,0.0000 0204,-0.00000719,0.00000404,0.00000025,-0.00000248,-0.00000115,-0.0000 0112,0.00000022,-0.00000102,0.00000150,0.00000104,0.00000532,0.0000040 1,-0.00000491,-0.00000051,-0.00000014,-0.00000421,0.00000033,-0.000000 04,0.00000122,-0.00000061,-0.00000053,0.00000092,-0.00003372,-0.000070 89,0.00003844,0.00007867,-0.00001276,-0.00001790,0.00000249,-0.0000018 2,0.00000125,-0.00002161,0.00003195,-0.00000960,0.00000048,0.00000570, 0.00000091,-0.00000466,-0.00002587,0.00002076,-0.00000128,0.00000612,- 0.00000486,-0.00000160,0.00000422,-0.00000362,-0.00000007,0.00000056,0 .00000253,-0.00000106,-0.00000453,0.00000249,0.00000008,0.00000481,-0. 00000641,-0.00000036,0.00000511,-0.00000045,0.00000069,-0.00000194,-0. 00000070,-0.00000028,-0.00000121,-0.00000028,0.00000165,0.00000782,-0. 00000049,-0.00000105,0.00000193,-0.00000403,0.00000019,-0.00000106,0.0 0000057,0.00000050,-0.00000130,0.00000032,0.00016244,0.00159222,0.0016 3504,-0.00003829,0.00007711,-0.00001591,-0.00036984,-0.00037013,-0.000 72998,-0.00003994,-0.00006390,-0.00000936,0.00151872,-0.00056697,-0.00 048403,-0.00005883,0.00020336,0.00011421,-0.02440578,-0.00366109,-0.01 129719,-0.00096826,-0.00051991,0.00118072,0.00072348,0.00005258,-0.000 57350,0.00013507,0.00009482,0.00041937,0.00004125,-0.00003489,-0.00006 516,-0.10798054,-0.00505334,-0.10162707,0.11961894,0.00406885,0.111905 78,0.00000343,0.00000338,-0.00000106,0.00001182,-0.00001879,0.00002855 ,0.00000853,0.00001009,-0.00000665,-0.00001794,0.00000329,0.00000392,- 0.00000390,0.00000097,0.00000674,-0.00000417,0.00000489,0.00002301,-0. 00000628,0.00000411,0.00001043,0.00001818,-0.00001228,0.00002862,0.000 00544,-0.00000949,0.00000488,0.00012981,0.00004054,0.00014369,0.000644 23,0.00065151,0.00070152,-0.00003221,-0.00002804,-0.00010855,0.0000080 3,0.00000253,-0.00001233,0.00000143,-0.00001208,-0.00000503,0.00000182 ,-0.00000024,-0.00000074,-0.00000517,0.00000351,0.00000530,0.00000003, 0.00000014,0.00000080,0.00000411,0.00000221,-0.00000696,-0.00000096,-0 .00000036,0.00000129,-0.00000016,0.00000007,0.00000125,0.00000096,0.00 000064,-0.00000110,-0.00000051,0.00000013,-0.00000039,-0.00000017,-0.0 0000093,0.00000169,-0.00000095,0.00000013,0.00000057,0.00000037,0.0000 0099,0.00000018,0.00000056,-0.00000087,-0.00000022,-0.00000107,-0.0000 0102,0.00000119,0.00000015,0.00000005,0.00000087,-0.00000033,0.0000000 3,-0.00000030,0.00000014,0.00000046,-0.00000016,0.00000390,0.00001242, -0.00000864,-0.00001455,0.00000327,0.00000433,-0.00000110,0.00000020,- 0.00000047,0.00000391,-0.00000560,0.00000175,0.00000002,-0.00000115,-0 .00000050,0.00000041,0.00000564,-0.00000537,-0.00000061,-0.00000208,0. 00000101,0.00000074,-0.00000103,0.00000116,0.00000015,0.00000004,-0.00 000041,0.00000080,0.00000148,-0.00000060,-0.00000030,-0.00000114,0.000 00092,0.00000012,-0.00000124,0.00000031,-0.00000005,0.00000061,0.00000 037,0.00000013,0.00000032,0.00000014,-0.00000004,-0.00000186,-0.000000 06,0.00000023,-0.00000046,0.00000088,0.00000011,0.00000023,0.00000001, -0.00000014,0.00000061,0.00000020,0.00007523,-0.00015528,-0.00024384,0 .00002027,0.00000890,-0.00000756,0.00001760,-0.00008866,-0.00005932,0. 00000026,0.00000080,0.00000284,-0.00017537,0.00001894,0.00037663,0.000 15012,0.00000234,0.00004194,-0.00304759,-0.00021891,-0.00176208,-0.000 02223,-0.00051819,-0.00034122,-0.00001493,-0.00008557,-0.00004766,-0.0 0004027,0.00017714,-0.00003093,-0.00006658,-0.00002347,0.00041369,-0.0 5729777,-0.05319531,-0.01057858,-0.00437808,-0.02709784,-0.00406499,0. 05766532,0.00001475,0.00000615,0.00001288,0.00005598,-0.00002394,0.000 06498,-0.00001999,0.00005421,-0.00001571,-0.00004047,-0.00004024,0.000 11917,0.00000369,-0.00000196,0.00004114,0.00000841,0.00001603,0.000011 40,-0.00000041,0.00001608,0.00000625,0.00002044,0.00000474,0.00001657, 0.00001377,-0.00000193,0.00000300,0.00009671,-0.00000657,0.00020665,-0 .00060757,0.00110668,-0.00107677,-0.00004210,-0.00005216,-0.00006554,- 0.00000527,-0.00002324,-0.00001015,-0.00000158,-0.00000628,-0.00000323 ,0.00000250,0.00000328,0.00000238,-0.00000809,0.00000559,0.00000796,-0 .00000050,0.00000159,0.00000073,0.00000145,-0.00000093,-0.00000520,-0. 00000104,-0.00000252,0.00000108,0.00000020,0.00000127,0.00000255,0.000 00097,0.00000304,-0.00000268,0.00000043,0.00000048,0.00000066,-0.00000 152,-0.00000186,0.00000078,-0.00000047,0.00000071,0.00000129,0.0000002 4,0.00000262,0.00000082,0.00000254,-0.00000120,-0.00000036,-0.00000175 ,-0.00000074,0.,0.00000037,0.00000028,0.00000055,0.00000078,-0.0000001 7,0.00000005,-0.00000005,0.00000149,0.00000032,-0.00002201,-0.00000452 ,-0.00000635,-0.00000611,0.00000181,0.00000207,0.00000168,-0.00000121, -0.00000001,0.00000671,-0.00000595,0.00000107,0.00000071,-0.00000075,- 0.00000091,-0.00000217,0.00000230,-0.00000427,-0.00000197,-0.00000326, 0.00000014,0.00000220,-0.00000180,0.00000234,-0.00000004,0.00000004,-0 .00000029,0.00000135,0.00000286,-0.00000164,-0.00000151,-0.00000148,-0 .00000004,0.00000039,-0.00000095,0.00000048,-0.00000033,0.00000143,0.0 0000136,0.00000147,0.00000020,0.00000019,0.00000024,-0.00000162,-0.000 00184,0.00000008,-0.00000064,0.00000101,0.00000110,0.00000036,-0.00000 005,-0.00000043,0.00000144,0.00000098,0.00032767,-0.00003148,0.0001768 0,0.00000692,0.00001472,-0.00001100,-0.00001018,-0.00006695,0.00002453 ,0.00000863,0.00000087,0.00001742,0.00034408,-0.00010352,-0.00002179,- 0.00011478,0.00003437,0.00003417,-0.00394190,-0.01779242,-0.00621453,0 .00072563,0.00075871,-0.00126236,0.00005744,-0.00000154,0.00007728,0.0 0023989,0.00028009,0.00009833,-0.00050605,0.00033925,0.00042163,-0.053 02203,-0.28621373,-0.05170466,0.00185315,0.00038723,0.00094636,0.05844 874,0.31204352,-0.00000552,0.00000786,-0.00001007,-0.00001627,-0.00000 516,-0.00002006,0.00000919,-0.00004066,0.00001509,0.00000844,-0.000008 24,-0.00002787,-0.00000067,-0.00001211,0.00000004,-0.00000032,0.000003 55,0.00003242,-0.00000692,0.00000241,0.00001047,0.00001459,-0.00001232 ,0.00002167,0.00000385,-0.00000978,0.00000445,0.00011752,0.00011879,0. 00007018,0.00155743,-0.00031822,0.00262647,-0.00005774,-0.00001083,-0. 00013888,0.00001210,0.00001389,-0.00001551,0.00000350,-0.00001849,-0.0 0000147,-0.00000038,-0.00000079,-0.00000068,-0.00000323,0.00000247,0.0 0000581,-0.00000114,-0.00000045,0.00000036,0.00000271,0.00000339,-0.00 000657,-0.00000108,0.00000071,0.00000091,-0.00000034,-0.00000029,0.000 00073,0.00000065,-0.00000016,-0.00000066,-0.00000021,-0.00000016,-0.00 000049,0.00000035,-0.00000062,0.00000150,-0.00000086,-0.00000027,0.000 00056,0.00000024,-0.00000031,-0.00000044,-0.00000012,0.00000014,-0.000 00032,-0.00000098,-0.00000096,0.00000116,0.00000004,-0.00000004,0.0000 0101,0.00000003,0.00000002,-0.00000028,0.00000008,0.00000003,-0.000000 28,0.00000994,0.00001646,-0.00000671,-0.00001713,0.00000238,0.00000428 ,-0.00000095,0.00000004,-0.00000070,0.00000462,-0.00000617,0.00000177, -0.00000015,-0.00000124,-0.00000016,0.00000153,0.00000588,-0.00000436, 0.00000089,-0.00000043,0.00000121,-0.00000005,-0.00000090,0.00000032,- 0.00000012,-0.00000022,-0.00000072,-0.00000045,0.00000043,-0.00000064, -0.00000015,-0.00000061,0.00000132,0.00000002,-0.00000107,0.00000008,0 .00000050,-0.00000010,0.00000008,-0.00000012,0.00000028,-0.00000003,-0 .00000051,-0.00000163,0.00000046,0.00000024,-0.00000036,0.00000082,-0. 00000014,0.00000016,-0.00000017,-0.00000010,0.00000016,-0.00000013,-0. 00009628,-0.00064730,-0.00024606,0.00001740,0.00001677,-0.00003573,0.0 0002769,0.00006106,0.00001281,-0.00000062,0.00001242,-0.00001080,-0.00 013048,-0.00020626,0.00007834,-0.00005097,0.00002172,-0.00001097,0.006 42815,0.02829916,0.00426405,-0.00073008,0.00101010,0.00180884,0.000095 18,-0.00009483,-0.00003009,-0.00024970,-0.00017700,0.00014375,-0.00001 527,-0.00064033,-0.00032140,-0.01167521,-0.05399753,-0.05777258,-0.001 20600,-0.01405575,-0.00344223,0.01141465,0.05385755,0.06152866,-0.0000 0053,0.00001079,-0.00000446,0.00001236,-0.00000695,0.00000635,-0.00000 826,-0.00002574,0.00002185,0.00001284,-0.00003286,0.00002273,0.0000028 1,-0.00002557,0.00000879,0.00000604,0.00000908,0.00002205,-0.00000366, 0.00000459,0.00000980,0.00002495,-0.00000820,0.00002343,0.00000949,-0. 00000982,0.00000308,0.00029849,-0.00014716,0.00001353,0.00072014,-0.00 070134,0.00076368,-0.00004042,-0.00005052,-0.00008571,0.00000317,0.000 00132,-0.00001565,0.00000259,-0.00001435,-0.00000262,-0.00000080,0.000 00017,-0.00000040,-0.00000318,0.00000400,0.00000538,-0.00000133,0.0000 0007,-0.00000031,0.00000228,0.00000252,-0.00000873,-0.00000156,-0.0000 0050,0.00000136,-0.00000024,0.00000043,0.00000206,0.00000072,0.0000015 2,-0.00000186,0.00000051,0.00000002,-0.00000018,-0.00000090,-0.0000008 4,0.00000100,-0.00000055,0.,0.00000148,0.00000034,-0.00000016,-0.00000 028,0.00000124,0.00000020,-0.00000075,-0.00000119,-0.00000083,0.000000 90,-0.00000008,-0.00000014,0.00000126,0.00000058,0.00000008,-0.0000002 7,0.00000012,0.00000037,-0.00000029,-0.00000618,0.00001140,-0.00000430 ,-0.00001422,0.00000237,0.00000369,0.00000038,0.00000044,-0.00000007,0 .00000654,-0.00000777,0.00000279,0.00000056,-0.00000106,-0.00000048,-0 .00000040,0.00000934,-0.00000574,-0.00000064,-0.00000252,0.00000099,0. 00000125,-0.00000159,0.00000167,0.00000011,-0.00000033,-0.00000122,0.0 0000016,0.00000204,-0.00000106,0.00000003,-0.00000135,0.00000152,0.000 00019,-0.00000166,0.00000041,-0.00000060,0.00000092,0.00000071,0.00000 097,0.00000030,0.00000007,-0.00000036,-0.00000202,0.00000014,0.0000002 6,-0.00000037,0.00000103,0.00000064,0.00000030,-0.00000009,-0.00000018 ,-0.00000009,-0.00000042,-0.00022839,-0.00012410,-0.00031650,-0.000001 82,-0.00000081,-0.00002618,0.00019326,0.00011567,-0.00002780,0.0000215 6,0.00003745,0.00001438,-0.00103349,0.00092743,-0.00057204,-0.00079139 ,0.00050207,-0.00133786,-0.00328276,0.00156339,-0.00170534,0.00079421, -0.00119204,0.00097896,0.00048345,-0.00002003,-0.00019839,0.00010816,0 .00046410,0.00027756,-0.00003688,0.00018558,-0.00008145,-0.17412923,0. 06881084,0.11372978,-0.01696767,0.01035427,0.01827165,0.00486488,-0.00 387875,-0.00591952,0.18893212,-0.00000251,0.00000106,-0.00000016,-0.00 000724,0.00000419,-0.00001262,-0.00000092,-0.00001322,0.00000687,0.000 01110,0.00002457,-0.00003535,0.00000720,-0.00002346,0.00002731,-0.0000 0140,-0.00000342,0.00000031,-0.00000006,-0.00000043,-0.00000037,-0.000 00285,0.00000058,0.00000082,-0.00000201,0.00000017,0.00000065,-0.00016 564,0.00006850,-0.00010306,-0.00040241,0.00013294,-0.00141722,0.000009 06,-0.00000220,0.00002788,-0.00000019,-0.00000184,0.00000018,-0.000001 49,0.00000117,-0.00000181,0.00000157,0.00000019,0.00000018,-0.00000089 ,-0.00000043,-0.00000043,0.00000059,0.00000006,0.00000050,0.00000028,- 0.00000034,0.00000103,0.00000019,-0.00000018,-0.00000016,0.00000010,0. 00000013,0.00000004,-0.00000019,0.00000029,-0.00000034,-0.00000008,0.0 0000016,0.00000012,0.00000017,-0.00000051,-0.00000018,0.,0.00000013,-0 .00000003,-0.00000005,0.00000047,0.00000010,0.00000002,-0.00000040,-0. 00000034,0.00000011,-0.00000001,-0.00000015,0.00000006,0.00000008,-0.0 0000013,-0.00000018,0.00000002,0.00000005,0.00000001,0.00000016,0.0000 0011,0.00000164,0.00000020,0.00000126,0.00000166,0.00000059,-0.0000008 7,-0.00000055,-0.00000055,-0.00000070,-0.00000036,0.00000222,-0.000001 23,-0.00000012,0.00000031,-0.00000005,0.00000023,-0.00000026,-0.000000 09,0.00000068,0.00000047,0.00000006,-0.00000025,-0.00000003,-0.0000002 1,-0.00000018,-0.00000006,-0.00000003,-0.00000047,-0.00000031,-0.00000 002,0.00000030,0.00000003,0.00000014,-0.00000001,0.00000006,0.,0.00000 016,-0.00000010,-0.00000025,-0.00000043,0.00000001,-0.00000008,0.00000 018,-0.00000008,-0.00000013,-0.00000003,-0.00000018,0.00000009,-0.0000 0032,0.00000006,0.,0.,0.00000020,0.00000006,0.00011124,0.00024352,0.00 017665,-0.00003812,-0.00003001,-0.00001445,0.00002472,-0.00012731,-0.0 0001482,-0.00001244,-0.00002287,0.00000695,0.00034896,-0.00035690,0.00 023623,0.00064844,0.00000954,0.00085710,-0.01353665,0.00471460,0.01056 950,0.00008236,-0.00156723,0.00274978,0.00015556,-0.00017557,-0.000028 98,-0.00055143,0.00079323,0.00087891,-0.00004341,0.00021887,0.00025943 ,0.07015430,-0.08350383,-0.06058444,-0.00215074,-0.00062917,0.00127975 ,0.02207954,-0.00910900,-0.01751749,-0.07643621,0.08783870,0.00000223, -0.00000579,-0.00000929,-0.00002840,-0.00001755,0.00002173,0.00003076, 0.00003272,-0.00003945,-0.00005119,0.00005237,-0.00003321,-0.00001770, 0.00006727,-0.00003536,-0.00001478,0.00000776,0.00005151,-0.00001295,0 .00000250,0.00001421,0.00000885,-0.00002424,0.00002880,-0.00000431,-0. 00001372,0.00000681,-0.00004422,0.00035394,0.00057992,0.00156754,-0.00 056285,0.00181500,-0.00010786,0.00001661,-0.00021574,0.00002805,0.0000 2761,-0.00001566,0.00000250,-0.00002447,-0.00000501,0.00000301,-0.0000 0119,-0.00000087,-0.00000830,0.00000266,0.00000896,-0.00000049,-0.0000 0069,0.00000150,0.00000450,0.00000423,-0.00000459,-0.00000014,0.000001 37,0.00000076,-0.00000035,-0.00000094,-0.00000040,0.00000161,-0.000001 74,0.00000155,-0.00000169,-0.00000034,-0.00000093,0.00000155,0.0000006 9,0.00000262,-0.00000161,-0.00000042,-0.00000081,0.00000026,0.00000009 ,0.00000015,-0.00000155,-0.00000056,0.00000076,-0.00000089,-0.00000112 ,0.00000167,0.00000019,0.00000007,0.00000076,-0.00000107,-0.00000004,- 0.00000041,0.00000012,-0.00000036,-0.00000034,0.00003122,0.00002234,-0 .00001517,-0.00002463,0.00000253,0.00000751,-0.00000325,0.00000010,-0. 00000197,0.00000224,-0.00000414,0.00000344,-0.00000128,-0.00000185,-0. 00000018,0.00000327,0.00000532,-0.00000530,0.00000067,-0.00000124,0.00 000162,-0.00000051,-0.00000016,0.00000005,0.00000025,0.00000026,0.0000 0008,0.00000112,-0.00000004,0.00000074,-0.00000013,-0.00000065,0.00000 121,-0.00000014,-0.00000101,0.00000011,0.00000078,-0.00000020,-0.00000 053,-0.00000133,0.00000045,-0.00000001,-0.00000057,-0.00000151,0.00000 098,0.00000027,-0.00000036,0.00000069,-0.00000094,0.00000013,-0.000000 14,0.00000015,0.00000014,-0.00000016,0.00011432,-0.00022231,0.00009152 ,0.00010696,0.00004658,0.00009351,-0.00051744,-0.00018446,-0.00015662, -0.00000364,0.00000974,-0.00000242,-0.00014028,-0.00015859,-0.00044808 ,-0.00062191,0.00069708,0.00013616,0.02058474,-0.01230070,-0.01747846, -0.00114691,0.00451570,-0.00509184,0.00002439,0.00006164,0.00030616,0. 00167084,-0.00074224,-0.00104901,-0.00031769,0.00010804,0.00023469,0.1 1164108,-0.05901447,-0.14278079,-0.01152896,0.00634112,0.00952117,0.00 363370,-0.00041484,-0.00388762,-0.12381308,0.06263659,0.15677822,-0.00 004480,0.00003660,-0.00001617,-0.00040479,0.00024722,-0.00087565,-0.00 035719,-0.00011298,0.00022349,0.00032095,0.00001483,0.00086931,0.00004 508,-0.00006677,0.00022802,0.00003131,-0.00007351,-0.00025639,0.000058 56,-0.00005090,-0.00008967,-0.00038859,0.00016376,-0.00051481,-0.00009 038,0.00012138,-0.00005054,-0.00401990,0.00088910,-0.00277672,-0.02050 286,-0.03590312,-0.01899358,0.00065704,0.00094837,0.00120897,-0.000119 08,-0.00006916,0.00012892,-0.00001060,0.00014777,0.00003236,-0.0000075 5,-0.00000250,0.00000189,0.00004796,-0.00003614,-0.00006115,0.00000601 ,-0.00000059,-0.00000621,-0.00002811,-0.00002915,0.00005307,0.00001042 ,-0.00000826,-0.00000783,0.00000401,0.00000278,-0.00000530,-0.00000963 ,0.00000579,0.00000474,0.00000701,0.00000312,0.00000698,-0.00000681,0. 00000435,-0.00001641,0.00000941,0.00000167,-0.00000201,-0.00000144,-0. 00000039,0.00000178,0.00000343,0.00000248,0.00000204,0.00001030,0.0000 0892,-0.00001059,-0.00000107,-0.00000053,-0.00000832,0.00000106,0.,0.0 0000249,-0.00000098,-0.00000009,0.00000188,-0.00011549,-0.00020952,0.0 0012421,0.00022731,-0.00004593,-0.00008535,-0.00000018,-0.00000504,0.0 0000122,-0.00004879,0.00011222,-0.00003916,0.00000297,0.00001952,0.000 00437,-0.00000506,-0.00006057,0.00005610,0.00001549,0.00002958,-0.0000 1212,-0.00001083,0.00000856,-0.00001712,-0.00000340,-0.00000059,0.0000 0200,-0.00001687,-0.00002040,0.00000177,0.00000146,0.00001606,-0.00001 381,-0.00000160,0.00001388,-0.00000240,0.00000316,-0.00000773,-0.00000 596,-0.00000385,-0.00000331,-0.00000254,0.00000253,0.00001850,0.000001 95,-0.00000214,0.00000453,-0.00000962,-0.00000163,-0.00000288,0.000001 10,0.00000133,-0.00000324,0.00000049,-0.00149512,-0.00089390,0.0056965 8,-0.00018191,-0.00015590,0.00000196,0.00029995,-0.00093802,-0.0013593 1,-0.00002551,0.00018695,-0.00004895,0.00113266,-0.00213521,-0.0010211 7,-0.00035736,-0.00015367,-0.00032560,-0.07270183,-0.01144127,0.001005 51,0.00443331,0.02328169,0.00487210,0.00064997,0.00051370,0.00014956,0 .00048368,-0.00025371,-0.00053462,-0.00338208,0.00342883,0.00369027,0. 00090506,-0.00408593,0.00261158,0.00003661,0.00026117,-0.00029348,0.00 048160,0.00040419,0.00004612,0.00004767,-0.00064023,-0.00046687,0.5686 8705,-0.00003113,0.00003803,-0.00003488,-0.00040046,0.00014412,-0.0003 2210,0.00011782,-0.00030738,0.00000704,0.00041311,0.00042909,-0.001185 73,-0.00000824,0.00003684,-0.00000676,-0.00002556,-0.00001713,0.000136 20,-0.00003218,-0.00000402,0.00004084,0.00011103,-0.00009035,0.0001969 0,0.00001537,-0.00005758,0.00002432,0.00193214,-0.00031889,0.00060525, -0.00955235,-0.00377059,-0.00512212,-0.00024159,-0.00016893,-0.0007319 4,0.00008328,0.00010888,-0.00006286,0.00000437,-0.00009266,-0.00002248 ,0.00000348,-0.00000405,-0.00000295,-0.00001809,-0.00000228,0.00002332 ,-0.00000305,-0.00000483,0.00000393,0.00000737,0.00001585,-0.00000751, -0.00000309,0.00000792,-0.00000139,-0.00000131,-0.00000375,-0.00000378 ,0.00000076,-0.00000602,0.00000501,-0.00000237,-0.00000178,-0.00000262 ,0.00000582,-0.00000135,0.00000436,-0.00000318,-0.00000228,-0.00000228 ,-0.00000019,-0.00000421,-0.00000260,-0.00000673,0.00000131,-0.0000000 5,-0.00000141,-0.00000249,0.00000466,0.00000010,0.00000008,0.00000209, -0.00000146,0.00000014,-0.00000085,0.00000026,-0.00000239,-0.00000113, 0.00012209,0.00014628,-0.00003887,-0.00010934,0.00001987,0.00003256,-0 .00000581,0.00000299,-0.00000049,0.00001041,-0.00004139,0.00001245,-0. 00000375,-0.00000906,-0.00000026,0.00001802,0.00001611,-0.00001354,0.0 0001352,0.00000905,0.00000273,-0.00000907,-0.00000018,-0.00000722,-0.0 0000122,-0.00000175,-0.00000230,-0.00000473,-0.00000858,0.00000500,0.0 0000115,-0.00000079,0.00001065,-0.00000240,-0.00000306,-0.00000412,0.0 0000123,-0.00000495,-0.00000494,-0.00000490,0.00000126,-0.00000077,-0. 00000370,-0.00000618,0.00000378,0.00000105,-0.00000097,0.00000267,-0.0 0000364,0.00000019,-0.00000102,0.00000008,-0.00000025,-0.00000099,-0.0 0019049,-0.00021429,-0.00035746,0.00004298,-0.00005385,-0.00008664,0.0 0074181,0.00010637,0.00057248,0.00004274,-0.00004629,0.00011988,-0.000 57435,0.00056611,0.00092166,-0.00007967,-0.00004050,-0.00025439,-0.018 56961,-0.18057036,-0.01899944,0.00339997,-0.01950652,-0.00720600,-0.00 113894,0.00029856,0.00032016,-0.00115044,0.00132551,0.00105412,0.00094 635,0.00045247,-0.00088149,-0.00314068,-0.02781019,0.00225348,-0.00021 949,0.00046465,-0.00111650,0.00011910,-0.00102410,0.00252659,0.0002364 9,0.00173073,-0.00199056,-0.02202889,0.47557343,0.00004157,-0.00006681 ,0.00006268,0.00022228,-0.00019828,0.00055101,0.00006335,0.00022896,-0 .00000407,0.00016447,-0.00002752,-0.00001257,-0.00002521,-0.00007744,- 0.00014776,0.00001117,-0.00001044,-0.00015153,0.00003094,-0.00000025,- 0.00004170,-0.00016011,0.00009516,-0.00024690,-0.00002201,0.00006615,- 0.00002327,-0.00089619,0.00043387,-0.00169687,-0.01199557,-0.01818677, -0.00978954,0.00034639,0.00042173,0.00056701,-0.00007153,-0.00009522,0 .00006425,-0.00000328,0.00009027,0.00001541,-0.00000327,0.00000261,0.0 0000287,0.00001899,-0.00000093,-0.00002502,0.00000468,0.00000400,-0.00 000379,-0.00000584,-0.00001295,0.00001260,-0.00000013,-0.00000237,-0.0 0000065,0.00000048,0.00000192,-0.00000023,-0.00000027,0.00000059,0.000 00022,-0.00000051,-0.00000041,-0.00000047,-0.00000211,0.00000059,-0.00 000452,0.00000296,0.00000116,-0.00000058,-0.00000070,0.00000175,0.0000 0086,0.00000228,-0.00000083,0.00000100,0.00000255,0.00000234,-0.000003 53,-0.00000014,-0.00000009,-0.00000264,0.00000033,-0.00000020,0.000000 67,-0.00000031,0.00000116,0.00000096,-0.00012304,-0.00016462,0.0000380 0,0.00011788,-0.00001752,-0.00004225,0.00000371,-0.00000152,0.00000178 ,-0.00001851,0.00004589,-0.00001275,0.00000400,0.00000952,0.00000087,- 0.00001966,-0.00002274,0.00002316,-0.00001990,-0.00001173,-0.00000690, 0.00000926,0.00000199,0.00000668,0.00000343,0.00000224,0.00000410,0.00 001094,0.00000848,0.00000072,-0.00000075,0.00000256,-0.00001181,0.0000 0127,0.00000435,0.00000234,-0.00000331,0.00000459,0.00000425,0.0000060 0,-0.00000156,0.00000141,0.00000504,0.00000791,-0.00000481,-0.00000145 ,0.00000192,-0.00000394,0.00000479,-0.00000050,0.00000167,-0.00000002, -0.00000033,0.00000124,-0.00154148,-0.00092462,0.00174965,0.00005800,- 0.00025099,0.00015712,0.00030184,-0.00041760,-0.00018540,-0.00000727,0 .00001109,0.00002787,-0.00013348,-0.00096653,0.00067101,0.00001246,-0. 00004939,-0.00042329,-0.00078818,-0.01837940,-0.07560965,-0.00075906,- 0.02377828,-0.00658006,-0.00108043,0.00055851,0.00050043,-0.00070943,- 0.00018541,0.00060371,0.00268840,-0.00219715,-0.00252151,0.00652302,0. 03036585,0.00454154,0.00030028,-0.00036250,0.00096190,0.00063759,0.005 19245,-0.00519066,-0.00017301,0.00028437,0.00098736,-0.00199388,-0.023 22270,0.57392282,-0.00000335,-0.00001457,0.00001506,-0.00001086,0.0000 3254,-0.00004277,0.00000271,0.00001689,-0.00001316,-0.00001629,0.00000 975,-0.00013458,0.00001709,0.00001514,-0.00007896,0.00000395,-0.000034 54,-0.00011208,0.00002430,-0.00001947,-0.00004094,-0.00010165,0.000054 79,-0.00012185,-0.00002680,0.00003996,-0.00001875,-0.00059629,-0.00016 981,-0.00077563,-0.00043860,-0.00146861,-0.00085439,0.00026853,0.00021 090,0.00045683,-0.00003518,-0.00001824,0.00005435,-0.00000600,0.000059 89,0.00001340,-0.00000206,-0.00000070,0.00000159,0.00001878,-0.0000153 7,-0.00002441,0.00000309,-0.00000041,-0.00000171,-0.00001192,-0.000009 41,0.00002812,0.00000331,0.00000191,-0.00000457,0.00000067,-0.00000066 ,-0.00000614,-0.00000337,-0.00000360,0.00000495,0.00000042,-0.00000047 ,0.00000051,0.00000144,0.00000217,-0.00000598,0.00000337,-0.00000019,- 0.00000376,-0.00000133,-0.00000179,-0.00000014,-0.00000315,0.00000151, 0.00000141,0.00000494,0.00000323,-0.00000367,-0.00000030,0.00000012,-0 .00000413,-0.00000023,-0.00000009,0.00000112,-0.00000059,-0.00000125,0 .00000078,-0.00002281,-0.00006361,0.00003521,0.00006964,-0.00001138,-0 .00002505,0.00000122,-0.00000042,0.00000269,-0.00002437,0.00002958,-0. 00001019,0.00000029,0.00000579,0.00000233,-0.00000273,-0.00002726,0.00 002265,-0.00000007,0.00000706,-0.00000424,-0.00000273,0.00000486,-0.00 000475,0.,0.00000038,0.00000276,-0.00000128,-0.00000581,0.00000378,0.0 0000047,0.00000544,-0.00000557,-0.00000056,0.00000548,-0.00000146,0.00 000085,-0.00000324,-0.00000107,-0.00000066,-0.00000137,-0.00000008,0.0 0000145,0.00000726,-0.00000004,-0.00000087,0.00000222,-0.00000412,-0.0 0000034,-0.00000120,0.00000060,0.00000053,-0.00000133,0.00000039,0.000 01681,-0.00005696,0.00114904,-0.00002679,0.00002064,-0.00003535,0.0000 7523,-0.00021086,0.00000900,-0.00001999,-0.00001493,-0.00002005,0.0005 9476,-0.00033023,-0.00023005,0.00016330,0.00012047,-0.00018543,-0.0065 1767,0.00295664,-0.00185176,0.00016230,0.00111122,0.00052459,0.0004044 7,0.00009527,-0.00005927,-0.00002262,-0.00014594,0.00002993,0.00025051 ,-0.00009743,0.00018818,0.00001094,0.00056829,-0.00003551,0.00001206,- 0.00027544,0.00029053,0.00026004,-0.00004398,0.00013933,-0.00000639,-0 .00009132,-0.00008499,-0.26374646,-0.01965492,-0.10062371,0.28542312,0 .00002414,-0.00004307,0.00004998,0.00018431,-0.00006487,0.00028089,0.0 0002698,0.00013513,-0.00006843,-0.00011188,-0.00007142,0.00005500,0.00 002428,0.00001762,-0.00000900,0.00001285,-0.00001184,-0.00012015,0.000 02729,-0.00000527,-0.00003628,-0.00014032,0.00008049,-0.00021464,-0.00 002952,0.00005450,-0.00002150,-0.00167516,0.00036647,-0.00091497,-0.00 279168,-0.00695177,-0.00388728,0.00025360,0.00031363,0.00057266,-0.000 05759,-0.00006134,0.00005185,-0.00000512,0.00007337,0.00001605,-0.0000 0288,0.00000151,0.00000210,0.00001863,-0.00000493,-0.00002320,0.000002 64,0.00000222,-0.00000330,-0.00000725,-0.00001056,0.00001502,0.0000024 0,-0.00000228,-0.00000218,0.00000063,0.00000140,-0.00000091,-0.0000016 3,0.00000102,0.00000018,0.00000069,0.00000035,0.00000108,-0.00000150,0 .00000156,-0.00000497,0.00000294,0.00000063,-0.00000065,-0.00000069,0. 00000029,0.00000049,0.00000118,0.,0.00000013,0.00000309,0.00000278,-0. 00000352,-0.00000030,-0.00000009,-0.00000254,0.00000041,-0.00000005,0. 00000076,-0.00000035,0.00000042,0.00000076,-0.00008876,-0.00012467,0.0 0003846,0.00010320,-0.00002048,-0.00003429,0.00000193,-0.00000248,0.00 000063,-0.00001665,0.00004683,-0.00001373,0.00000258,0.00000832,0.0000 0124,-0.00001196,-0.00002156,0.00001834,-0.00001031,-0.00000303,-0.000 00207,0.00000453,0.00000227,0.00000233,0.00000086,0.00000112,0.0000025 6,0.00000615,0.00000332,-0.00000007,-0.00000040,0.00000361,-0.00000947 ,0.00000090,0.00000427,0.00000182,-0.00000118,0.00000240,0.00000192,0. 00000212,-0.00000143,-0.00000003,0.00000278,0.00000712,-0.00000232,-0. 00000106,0.00000152,-0.00000348,0.00000202,-0.00000071,0.00000098,0.00 000025,-0.00000045,0.00000086,-0.00043606,-0.00020660,0.00201087,-0.00 004851,-0.00006683,0.00003298,-0.00018574,-0.00023667,-0.00068912,-0.0 0002266,0.00002906,-0.00003854,0.00114832,-0.00037899,-0.00048717,-0.0 0003230,-0.00000328,0.00016515,-0.02772617,-0.00098534,-0.01226847,-0. 00084307,0.00134931,0.00019309,0.00054260,-0.00034523,-0.00016582,0.00 013029,0.00000272,-0.00005649,0.00004586,0.00032552,0.00038744,-0.0000 1957,0.00123622,-0.00021265,0.00029654,-0.00060614,0.00048099,0.000379 73,0.00030070,-0.00010079,0.00005164,-0.00005915,0.00007953,-0.0162089 1,-0.04716942,-0.00680653,0.02065702,0.05176827,-0.00002841,0.00001135 ,-0.00001009,-0.00021818,0.00013704,-0.00035136,-0.00004191,-0.0001520 5,0.00008123,0.00023921,0.00009241,-0.00010511,0.00000779,-0.00000898, -0.00003392,-0.00000139,-0.00002032,-0.00004476,0.00001258,-0.00001789 ,-0.00002245,-0.00005650,0.00002057,-0.00007709,-0.00001997,0.00002049 ,-0.00000887,-0.00076642,0.00022583,-0.00001662,-0.00107225,-0.0027362 2,-0.00031224,0.00009044,0.00010125,0.00023539,-0.00001046,0.00001595, 0.00002957,-0.00000295,0.00002321,0.00000901,-0.00000073,-0.00000172,0 .00000022,0.00001028,-0.00001392,-0.00001288,0.00000055,-0.00000201,-0 .00000050,-0.00000985,-0.00000482,0.00002047,0.00000206,0.00000145,-0. 00000404,0.00000045,-0.00000101,-0.00000519,-0.00000258,-0.00000297,0. 00000513,0.00000098,-0.00000037,0.00000028,0.00000095,0.00000079,-0.00 000453,0.00000230,-0.00000051,-0.00000282,-0.00000084,-0.00000205,-0.0 0000052,-0.00000313,0.00000236,0.00000151,0.00000391,0.00000215,-0.000 00237,-0.00000034,-0.00000006,-0.00000283,-0.00000007,0.00000001,0.000 00080,-0.00000048,-0.00000120,0.00000033,0.00001157,-0.00001812,0.0000 2144,0.00003401,-0.00000868,-0.00000996,-0.00000107,-0.00000035,0.0000 0108,-0.00001508,0.00001823,-0.00000566,-0.00000104,0.00000234,0.00000 125,0.00000386,-0.00001775,0.00001550,0.00000817,0.00001235,-0.0000046 9,-0.00000653,0.00000368,-0.00000768,-0.00000079,-0.00000044,0.0000012 2,-0.00000697,-0.00000934,0.00000383,0.00000013,0.00000493,-0.00000206 ,-0.00000132,0.00000392,-0.00000211,0.00000222,-0.00000515,-0.00000274 ,-0.00000233,-0.00000057,-0.00000056,-0.00000018,0.00000475,0.00000161 ,-0.00000051,0.00000140,-0.00000261,-0.00000148,-0.00000093,0.00000007 ,0.00000053,-0.00000126,-0.00000006,0.00030445,0.00012486,0.00115982,- 0.00002576,-0.00001545,0.00000846,-0.00029186,-0.00001112,-0.00053151, -0.00000693,0.00002121,-0.00002810,0.00103080,-0.00017022,-0.00023964, -0.00013582,-0.00003254,0.00016795,-0.00522457,0.00115664,-0.00480690, -0.00034898,0.00041436,0.00011161,0.00024627,-0.00055201,-0.00018255,- 0.00006090,0.00002880,-0.00006440,0.00018273,0.00015876,0.00009336,0.0 0011709,0.00047173,-0.00014768,0.00002435,0.00031964,0.00013962,0.0001 0267,-0.00013968,-0.00002736,0.00008572,-0.00004995,0.00003952,-0.1005 6848,-0.00833971,-0.09024341,0.11036277,0.01089160,0.09502606,0.000013 13,0.00000283,0.00001249,0.00005581,-0.00001046,0.00015460,0.00000162, -0.00001161,0.00000893,0.00001282,-0.00000432,-0.00000045,0.00000529,- 0.00001100,0.00003677,0.00000584,0.00001008,0.00002246,-0.00000553,0.0 0000929,0.00001172,0.00003198,-0.00001081,0.00003024,0.00001447,-0.000 01163,0.00000398,0.00033458,0.00006854,0.00004933,0.00120199,0.0011894 5,0.00049323,-0.00005372,-0.00002862,-0.00012072,0.00000265,-0.0000099 5,-0.00001456,0.00000333,-0.00001303,-0.00000404,-0.00000092,0.0000009 3,-0.00000005,-0.00000518,0.00000577,0.00000593,-0.00000080,0.00000069 ,-0.00000017,0.00000291,0.00000233,-0.00001143,-0.00000178,-0.00000205 ,0.00000182,-0.00000020,0.00000092,0.00000320,0.00000129,0.00000293,-0 .00000264,0.00000079,0.00000041,0.00000026,-0.00000157,-0.00000145,0.0 0000133,-0.00000088,0.00000022,0.00000197,0.00000058,0.00000067,0.0000 0018,0.00000219,-0.00000017,-0.00000085,-0.00000181,-0.00000100,0.0000 0087,-0.00000001,-0.00000011,0.00000156,0.00000084,0.00000011,-0.00000 031,0.00000019,0.00000082,-0.00000020,-0.00001784,0.00000723,-0.000008 80,-0.00001495,0.00000359,0.00000421,0.00000098,0.00000027,-0.00000015 ,0.00000919,-0.00000968,0.00000276,0.00000107,-0.00000110,-0.00000062, -0.00000231,0.00001214,-0.00000808,-0.00000258,-0.00000579,0.00000152, 0.00000290,-0.00000231,0.00000351,0.,-0.00000025,-0.00000157,0.0000018 0,0.00000415,-0.00000119,0.00000023,-0.00000223,0.00000182,0.00000045, -0.00000229,0.00000084,-0.00000113,0.00000209,0.00000142,0.00000169,0. 00000035,0.00000010,-0.00000011,-0.00000291,-0.00000058,0.00000030,-0. 00000063,0.00000150,0.00000116,0.00000052,-0.00000006,-0.00000036,0.00 000022,-0.00000034,-0.00018644,-0.00001126,-0.00043201,0.00001591,-0.0 0001873,0.00000580,0.00007479,-0.00014886,0.00005264,0.00001232,-0.000 02390,0.00003862,-0.00144731,-0.00079253,0.00015932,-0.00181546,-0.001 49240,-0.00077250,0.00186878,-0.00420892,-0.00507679,0.00050259,-0.000 37738,-0.00032492,0.00042323,-0.00021371,-0.00003301,-0.00011999,-0.00 010228,0.00003316,0.00041160,-0.00016078,0.00013594,0.00032953,0.00006 686,-0.00038602,-0.00002989,0.00003659,0.00012519,0.00006756,0.0000410 3,-0.00015822,-0.00012271,0.00034108,-0.00013180,-0.16498273,0.0643108 2,0.11527903,-0.01691441,0.01025463,0.01971201,0.17999382,0.00001267,0 .00002317,-0.00000696,0.00004462,-0.00003384,-0.00008348,-0.00009103,0 .00009932,-0.00000650,-0.00008758,-0.00007970,0.00043215,-0.00000605,- 0.00000535,0.00006934,0.00000030,0.00001744,0.00002205,-0.00000529,0.0 0000671,0.00001032,0.00002417,-0.00000617,0.00002036,0.00000892,-0.000 00844,0.00000317,-0.00001823,0.00019104,0.00044710,0.00134929,0.001158 74,0.00122419,-0.00008269,-0.00006331,-0.00007387,-0.00000263,-0.00001 375,-0.00001091,0.00000116,-0.00000715,-0.00000191,0.00000199,0.000001 04,0.00000022,-0.00000635,0.00000558,0.00000687,-0.00000022,0.00000118 ,0.00000100,0.00000277,-0.00000107,-0.00000725,-0.00000002,-0.00000405 ,0.00000218,0.00000067,0.00000150,0.00000354,0.00000013,0.00000481,-0. 00000326,0.00000088,0.00000111,0.00000139,-0.00000288,-0.00000094,0.00 000128,-0.00000068,0.00000111,0.00000169,0.00000071,0.00000285,0.00000 147,0.00000357,-0.00000184,0.00000005,-0.00000143,-0.00000046,0.000000 30,0.00000019,0.00000012,0.00000079,0.00000032,-0.00000005,-0.00000014 ,0.00000009,0.00000141,0.00000015,-0.00000754,0.00000634,-0.00000458,- 0.00000977,0.00000163,0.00000514,0.00000050,0.00000005,-0.00000103,0.0 0000697,-0.00000680,0.00000141,0.00000041,-0.00000087,-0.00000076,-0.0 0000005,0.00000933,-0.00000608,0.00000056,-0.00000214,-0.00000034,0.00 000109,-0.00000179,0.00000173,-0.00000007,-0.00000002,-0.00000098,-0.0 0000121,0.00000208,-0.00000157,0.00000023,-0.00000183,0.00000151,0.000 00037,-0.00000166,0.00000064,-0.00000049,0.00000140,0.00000092,0.00000 074,0.00000030,0.00000019,-0.00000015,-0.00000230,-0.00000027,0.000000 31,-0.00000047,0.00000111,0.00000036,0.00000041,-0.00000007,-0.0000002 0,0.00000022,-0.00000027,0.00014523,0.00015119,-0.00014772,0.00008846, -0.00000620,0.00010586,-0.00038116,0.00011872,-0.00018820,-0.00000417, -0.00001456,0.00000320,-0.00000400,-0.00004886,-0.00022740,-0.00100996 ,-0.00039938,-0.00013012,0.02379989,-0.01213946,-0.02042819,-0.0028804 5,-0.00647754,-0.00060323,-0.00021479,0.00013552,0.00028337,-0.0001282 1,0.00002639,-0.00000150,0.00145665,-0.00102921,-0.00161935,0.00083804 ,0.00212380,-0.00143091,0.00000945,-0.00001670,0.00011735,-0.00026170, 0.00043573,-0.00002764,-0.00051845,-0.00029679,0.00068910,0.06144073,- 0.07903496,-0.05894271,-0.00272466,0.00002480,0.00246366,-0.06808423,0 .08869645,-0.00002039,-0.00003652,-0.00000430,-0.00013583,0.00001045,0 .00004028,0.00015984,-0.00011116,-0.00000256,0.00009355,0.00016384,-0. 00062524,-0.00001548,0.00004752,-0.00015660,-0.00002240,-0.00000255,0. 00003921,-0.00000741,-0.00000347,0.00000321,-0.00000110,-0.00001810,0. 00002084,-0.00001730,-0.00000542,0.00000325,-0.00020341,0.00012875,0.0 0041897,0.00084187,0.00009433,0.00003706,-0.00007005,-0.00003133,-0.00 011246,0.00003781,0.00005109,-0.00000533,0.00000090,-0.00002146,-0.000 00091,0.00000267,-0.00000211,-0.00000073,-0.00000365,-0.00000216,0.000 00436,-0.00000042,-0.00000195,0.00000151,0.00000163,0.00000559,0.00000 599,-0.00000044,0.00000775,-0.00000263,-0.00000133,-0.00000324,-0.0000 0560,0.00000146,-0.00000902,0.00000660,-0.00000392,-0.00000228,-0.0000 0341,0.00000622,0.00000095,0.00000168,-0.00000115,-0.00000177,-0.00000 356,-0.00000088,-0.00000280,-0.00000164,-0.00000695,0.00000144,0.00000 091,0.00000107,-0.00000086,0.00000140,0.00000008,0.00000001,-0.0000003 6,-0.00000190,-0.00000010,-0.00000024,-0.00000013,-0.00000191,-0.00000 044,0.00005781,0.00002153,-0.00001489,-0.00002020,-0.00000034,0.000009 22,-0.00000402,-0.00000048,-0.00000165,-0.00000607,0.00000269,0.000003 20,-0.00000322,-0.00000215,0.00000013,0.00000534,-0.00000734,0.0000012 9,0.00000156,0.00000293,0.00000081,-0.00000285,0.00000209,-0.00000282, 0.00000022,0.00000054,0.00000177,0.00000123,-0.00000383,0.00000322,-0. 00000187,0.00000182,-0.00000140,-0.00000085,0.00000108,-0.00000041,0.0 0000240,-0.00000225,-0.00000214,-0.00000310,0.00000043,-0.00000044,-0. 00000072,0.00000176,0.00000143,-0.00000021,-0.00000006,-0.00000063,-0. 00000188,-0.00000031,-0.00000034,0.00000051,0.00000013,0.00000034,0.00 016004,0.00010546,0.00020215,0.00004555,0.00001748,0.00004839,-0.00027 649,0.00011622,-0.00025448,-0.00000590,0.00001485,-0.00000586,0.000214 86,0.00000632,-0.00038311,-0.00017202,-0.00008889,0.00026210,0.0047176 6,-0.00104457,-0.00623801,-0.00136651,-0.00153169,0.00053347,0.0001958 0,0.00011450,0.00009795,-0.00021660,0.00018349,0.00028984,0.00058560,- 0.00037359,0.00006014,-0.00055755,0.00104051,0.00048003,-0.00014251,-0 .00006956,-0.00001718,-0.00023061,-0.00003091,-0.00003962,0.00014945,- 0.00006290,0.00039405,0.11486425,-0.06078607,-0.15482685,-0.01015937,0 .00576891,0.00861668,-0.12609972,0.06791980,0.16488688,-0.00002565,-0. 00003029,-0.00002046,0.00002208,-0.00023203,0.00034688,0.00009832,-0.0 0005192,0.00005346,-0.00001984,0.00002637,0.00053371,-0.00002600,0.000 04516,-0.00014682,-0.00001959,-0.00000993,0.00001829,-0.00000470,-0.00 000639,-0.00000430,-0.00000367,-0.00001124,0.00001601,-0.00001581,-0.0 0000172,0.00000162,0.00004436,0.00001459,0.00012560,0.00035937,0.00016 066,0.00067480,-0.00000087,-0.00000662,-0.00006565,0.00003119,0.000040 23,0.00000865,-0.00000103,-0.00001331,-0.00000126,0.00000092,-0.000002 20,-0.00000080,0.00000216,-0.00000437,0.00000071,-0.00000040,-0.000001 94,0.00000065,0.00000217,0.00000513,0.00000837,-0.00000038,0.00000691, -0.00000232,-0.00000227,-0.00000334,-0.00000598,0.00000037,-0.00001102 ,0.00000205,-0.00000438,-0.00000236,-0.00000502,0.00000579,0.00000157, 0.00000007,-0.00000060,-0.00000199,-0.00000357,-0.00000114,-0.00000372 ,-0.00000286,-0.00000713,0.00000070,0.00000161,0.00000218,-0.00000007, 0.00000139,-0.00000016,-0.00000019,-0.00000045,-0.00000197,-0.00000016 ,-0.00000025,-0.00000027,-0.00000195,-0.00000053,0.00005096,0.00001223 ,-0.00000638,-0.00001124,-0.00000114,0.00000716,-0.00000282,0.00000009 ,-0.00000039,-0.00001034,0.00000320,0.00000315,-0.00000251,-0.00000164 ,0.00000037,0.00000645,-0.00000894,0.00000433,-0.00000047,0.00000693,- 0.00000406,-0.00000288,0.00000220,-0.00000295,0.00000237,0.00000090,0. 00000311,-0.00000525,-0.00000241,0.00000267,-0.00000491,0.00000137,-0. 00000489,0.00000002,0.00000136,0.00000117,0.00000627,-0.00000503,-0.00 000137,-0.00000123,0.00000087,0.00000096,-0.00000076,0.00000353,0.0000 0204,-0.00000027,-0.00000012,-0.00000088,-0.00000116,-0.00000052,-0.00 000013,0.00000077,-0.00000029,0.00000042,0.00016339,0.00014586,-0.0001 8338,0.00000652,-0.00000791,0.00000187,0.00001752,0.00001189,-0.000141 04,-0.00000203,-0.00000276,-0.00000611,0.00006779,0.00042128,0.0001566 2,0.00016350,-0.00001262,0.00006082,-0.00293236,-0.00444924,0.00523672 ,-0.00012776,0.00040315,-0.00031787,0.00002645,-0.00000640,-0.00008296 ,0.00015384,0.00014248,0.00011986,-0.00010714,-0.00008188,0.00004220,0 .00000862,-0.00160523,-0.00045394,0.00021512,-0.00009007,0.00030984,0. 00064207,-0.00045670,0.00037800,0.00011568,0.00012016,-0.00039809,-0.0 4541923,0.00443654,-0.00564687,0.00083060,0.01632272,-0.02362923,0.000 29331,-0.01271722,0.01762940,0.04542386,-0.00000152,-0.00001053,0.0000 0494,0.00057531,-0.00048568,0.00076089,-0.00010413,0.00009620,-0.00035 980,-0.00041265,0.00001376,0.00144664,0.00000351,-0.00007215,0.0001553 2,0.00001286,0.00001592,0.00001460,-0.00000418,0.00000499,0.00001029,0 .00003196,-0.00000077,0.00002365,0.00001221,-0.00000727,0.00000150,0.0 0011588,-0.00010626,0.00003726,0.00166342,0.00202287,0.00087803,-0.000 06158,-0.00005983,-0.00005925,-0.00000828,-0.00002664,-0.00002183,0.00 000099,-0.00000640,-0.00000333,0.00000034,0.00000160,0.00000084,-0.000 00414,0.00000578,0.00000342,-0.00000049,0.00000070,0.00000057,0.000001 17,-0.00000229,-0.00001187,0.00000045,-0.00000531,0.00000356,0.0000003 6,0.00000199,0.00000513,0.00000035,0.00000523,-0.00000863,0.00000226,0 .00000224,0.00000214,-0.00000368,-0.00000082,0.00000106,-0.00000026,0. 00000123,0.00000324,0.00000143,0.00000319,0.00000188,0.00000515,-0.000 00024,-0.00000161,-0.00000231,-0.00000092,-0.00000030,0.00000016,-0.00 000007,0.00000129,0.00000134,-0.00000008,-0.00000009,0.00000013,0.0000 0199,0.00000009,-0.00002309,0.00000176,-0.00000492,-0.00000884,0.00000 258,0.00000339,0.00000219,-0.00000015,-0.00000063,0.00000961,-0.000007 75,0.00000340,0.00000127,-0.00000070,-0.00000091,-0.00000431,0.0000109 2,-0.00000740,-0.00000663,-0.00000935,0.00000988,0.00000530,-0.0000022 0,0.00000613,0.00000031,0.00000055,-0.00000025,0.00000950,0.00001040,- 0.00000577,-0.00000049,-0.00000319,-0.00000027,0.00000153,-0.00000216, 0.00000269,0.00000219,0.00000109,0.00000284,0.00000271,0.00000045,0.00 000103,0.00000071,-0.00000224,-0.00000037,0.00000028,-0.00000067,0.000 00145,0.00000147,0.00000055,-0.00000023,-0.00000052,0.00000063,-0.0000 0034,-0.00018833,0.00012053,-0.00057567,-0.00000430,-0.00002468,-0.000 00786,-0.00002015,-0.00001003,0.00013583,-0.00000724,-0.00001709,-0.00 000851,-0.00035796,-0.00006319,-0.00003973,-0.00002980,-0.00003451,-0. 00004296,0.00114941,-0.01771344,0.02837289,-0.00058593,0.00156452,0.00 132053,0.00002169,-0.00004552,-0.00008601,0.00035202,-0.00009128,-0.00 063040,-0.00021810,0.00029671,-0.00018702,-0.00153013,-0.00626053,-0.0 0307987,0.00012745,0.00023024,-0.00026006,-0.00025482,-0.00131406,0.00 190800,-0.00011359,0.00014495,-0.00010443,0.00341810,-0.12115152,0.117 56846,-0.00047588,0.00134106,-0.00438814,-0.00061569,0.00645318,-0.011 57322,-0.00249584,0.13517252,0.00000835,0.00006409,-0.00006330,-0.0000 3103,0.00014620,-0.00069313,-0.00001223,-0.00005520,0.00051291,0.00075 697,0.00033641,-0.00263258,0.00000610,-0.00012152,-0.00000116,0.000012 28,0.00000736,-0.00001683,0.00000304,-0.00000101,-0.00000019,-0.000005 64,0.00000927,-0.00001545,0.00001005,0.00000342,-0.00000227,-0.0001253 5,0.00002603,-0.00002065,-0.00011218,-0.00031043,0.00060752,0.00003148 ,0.00001333,0.00008571,-0.00002203,-0.00002003,0.00000171,-0.00000119, 0.00001346,0.00000397,-0.00000091,0.00000117,0.00000034,0.00000379,0.0 0000060,-0.00000433,0.00000033,0.00000059,-0.00000038,0.00000113,-0.00 000168,-0.00000400,-0.00000394,-0.00000261,-0.00000161,0.00000013,0.00 000078,0.00000136,0.00000416,-0.00000050,-0.00000023,0.00000200,0.0000 0104,-0.00000032,-0.00000112,-0.00000134,-0.00000037,0.00000050,0.0000 0055,0.00000136,0.00000008,0.00000087,0.00000033,0.00000152,0.00000153 ,0.00000056,-0.00000105,0.00000004,-0.00000038,0.,-0.00000008,0.000000 23,0.00000049,-0.00000005,0.,0.00000018,0.00000089,0.00000011,-0.00001 523,-0.00000783,0.00003157,0.00001266,-0.00000193,-0.00000414,0.000001 50,-0.00000030,0.00000044,0.00000238,0.00000009,-0.00000392,0.00000174 ,0.00000119,-0.00000072,0.00000298,0.00000504,0.00000017,0.00001097,0. 00000823,-0.00000555,-0.00000326,-0.00000201,-0.00000328,-0.00000207,- 0.00000090,-0.00000268,-0.00001171,-0.00000500,-0.00000212,-0.00000034 ,-0.00000044,0.00000175,0.00000015,-0.00000028,0.00000022,0.00000221,- 0.00000226,-0.00000050,0.00000011,0.00000018,-0.00000022,-0.00000061,- 0.00000043,0.00000055,0.00000019,-0.00000036,0.00000060,-0.00000008,0. 00000002,-0.00000017,-0.00000023,-0.00000007,-0.00000054,0.00037022,0. 00034976,0.00019880,0.00001003,-0.00001486,0.00001050,-0.00005064,0.00 003026,-0.00008726,-0.00000408,-0.00001200,-0.00000264,0.00062453,0.00 030198,-0.00027947,-0.00005056,0.00003343,-0.00000106,-0.00019330,-0.0 0537093,0.00545934,-0.00028006,0.00019269,0.00076639,0.00009303,0.0000 4357,0.00000096,-0.00018281,0.00040307,-0.00008820,0.00001994,0.000082 38,0.00003911,-0.00025871,-0.00128020,0.00038244,0.00006122,-0.0001569 2,0.00001109,-0.00011205,-0.00039310,0.00056262,-0.00014122,-0.0001412 9,0.00010183,-0.00528325,0.12180096,-0.23762074,0.00232144,0.00515333, -0.00842486,-0.00283228,0.01010644,-0.01378076,0.00537111,-0.13122754, 0.25499876,0.00016326,0.00000126,-0.00006990,-0.00012320,-0.00015558,- 0.00007506,0.00002936,-0.00003955,0.00004244,0.00002530,-0.00001669,-0 .00001642,0.00012005,-0.00000371,0.00006720,-0.01292776,-0.01260295,0. 01155199,-0.00064478,-0.00071090,0.00148859,0.00968222,0.00779346,-0.0 0343592,0.00015268,0.00160390,-0.00130137,-0.01279959,-0.01349377,-0.0 0510010,-0.00026476,-0.00028452,-0.00146049,-0.09476142,-0.04561308,0. 01424358,-0.00114871,0.00231072,0.00049761,-0.00121836,0.00006051,0.00 068160,-0.00130313,-0.00033088,0.00142390,-0.00017198,-0.00077708,-0.0 0003757,-0.00004828,0.00000767,-0.00002880,0.00021464,0.00019968,-0.00 013693,-0.00005235,0.00003557,0.00004813,-0.00000087,-0.00003691,0.000 02719,0.00000431,-0.00000168,-0.00000644,0.00000993,0.00000347,-0.0000 0171,0.00001819,-0.00001964,0.00005830,-0.00004142,-0.00000428,0.00002 211,0.00000640,0.00000031,-0.00000696,-0.00000257,0.00000025,-0.000004 77,-0.00008286,-0.00006729,0.00008144,0.00001198,0.00001300,0.00005946 ,0.00000471,0.00000320,-0.00001273,0.00000612,0.00000265,-0.00000816,- 0.00302168,0.00083094,0.00026728,0.00048496,0.00016805,-0.00007159,0.0 0012644,0.00118434,-0.00046511,0.00031195,0.00054021,-0.00020576,-0.00 000201,0.00001859,-0.00007115,-0.00033811,-0.00036006,0.00025757,-0.00 006838,0.00004180,0.00000605,0.00003471,0.00002134,-0.00002588,-0.0000 0109,-0.00001051,0.00000337,0.00000810,-0.00000013,-0.00000284,0.00001 381,0.00006201,-0.00013418,-0.00000675,0.00007350,0.00001776,0.0000033 4,-0.00000352,0.00000708,0.00000097,-0.00001666,0.00000083,0.00004878, 0.00018232,-0.00004153,-0.00002879,0.00002119,-0.00007995,0.00001246,- 0.00000991,0.00001099,0.00000594,-0.00001828,0.00000255,0.00241797,-0. 00104220,0.00059899,0.00002921,-0.00014896,0.00008092,-0.00102469,0.00 041191,0.00145563,-0.00004950,-0.00023659,-0.00014901,-0.00076630,0.00 001546,-0.00048954,-0.00001766,0.00011877,-0.00007492,0.00051718,0.000 19737,-0.00002996,-0.00003965,-0.00003385,-0.00005069,-0.00003882,0.00 000678,-0.00000822,0.00000691,0.00001956,-0.00000642,0.00001491,-0.000 00605,0.00000883,-0.00020565,-0.00006267,-0.00004158,-0.00003404,0.000 04720,-0.00007000,0.00001481,0.00000823,0.00001577,0.00000842,-0.00000 417,0.00002563,-0.00005527,0.00005920,-0.00001975,-0.00003316,-0.00003 193,-0.00001746,0.00001375,0.00000414,0.00000695,0.00000459,0.00000210 ,-0.00000599,0.38627863,-0.00008432,0.00009996,0.00013744,0.00005695,0 .00006245,0.00007817,0.00001576,0.00000553,0.00000277,-0.00004457,0.00 002116,0.00001641,-0.00011508,-0.00002321,-0.00002219,-0.00024621,0.00 596314,0.00064343,0.00031005,0.00037073,-0.00099399,-0.01110343,-0.020 83531,0.01124858,-0.00020569,-0.00197028,0.00128769,-0.01012847,-0.004 68670,-0.00391848,-0.00076166,0.00016582,-0.00005203,-0.04567077,-0.11 107013,0.01911948,0.00039115,-0.00188821,-0.00056215,0.00087062,-0.000 02106,-0.00027857,0.00122499,0.00036199,-0.00102209,0.00041176,0.00025 277,-0.00031733,-0.00004256,0.00002280,-0.00006258,-0.00011372,-0.0002 6002,0.00020572,0.00003540,-0.00002941,-0.00002070,-0.00000176,0.00002 432,-0.00001420,-0.00000155,0.00000408,-0.00000036,-0.00000930,-0.0000 0284,0.00000006,-0.00001060,0.00002381,-0.00007524,0.00003920,-0.00000 042,-0.00001316,-0.00000960,-0.00000008,0.00000552,0.00000271,-0.00000 021,0.00000234,0.00008152,0.00006106,-0.00007794,-0.00001501,-0.000009 73,-0.00004554,-0.00000656,-0.00000082,0.00001007,-0.00000503,0.000004 99,0.00000989,0.00316251,-0.00103912,-0.00072508,-0.00048801,-0.000128 23,0.00015443,0.00010250,-0.00120233,0.00059819,-0.00086016,-0.0002748 2,0.00032125,0.00002164,-0.00000710,-0.00000659,0.00027390,0.00035245, -0.00015555,0.00006404,-0.00005563,0.00000420,-0.00003393,-0.00002857, 0.00003232,0.,0.00000653,-0.00000483,-0.00000572,0.00000544,-0.0000002 2,-0.00001198,-0.00005022,0.00010256,0.00000225,-0.00007090,-0.0000078 3,-0.00000229,0.00000642,-0.00000690,-0.00000027,0.00001324,-0.0000016 0,-0.00004842,-0.00017032,0.00003464,0.00003085,-0.00002435,0.00007579 ,-0.00000514,0.00001094,-0.00000828,-0.00000322,0.00001601,-0.00000413 ,0.00105795,-0.00143295,-0.00002968,-0.00006917,0.00009198,-0.00004042 ,-0.00011603,0.00023750,0.00068203,-0.00004064,-0.00000450,0.00004613, 0.00009134,0.00012811,0.00017241,-0.00000201,-0.00003906,0.00001130,0. 00018242,0.00009718,-0.00000246,-0.00000824,-0.00001221,-0.00002843,-0 .00001336,0.00000190,0.00000317,0.00000388,0.00000050,0.00000278,0.000 00141,0.00000327,0.00000048,-0.00007505,-0.00002642,-0.00001457,-0.000 00372,0.00000920,-0.00002572,0.00000874,-0.00000073,0.00000682,0.00000 554,0.00000128,0.00000334,-0.00001769,0.00001464,-0.00000533,-0.000010 92,-0.00001039,-0.00000597,0.00000217,0.00000057,0.00000128,0.00000395 ,0.00000006,-0.00000044,0.18067757,0.41396841,0.00007821,0.00024104,0. 00003394,-0.00009734,-0.00003600,0.00004776,0.00008728,0.00004850,0.00 012416,0.00003128,0.00005389,-0.00000147,0.00000081,-0.00015391,0.0000 4792,0.01650292,0.01354710,-0.00852571,0.00081562,0.00037457,-0.002051 12,0.00548904,0.01065191,-0.00186588,-0.00017234,0.00078867,-0.0006412 0,-0.01830689,-0.01462471,0.00026059,-0.00135973,-0.00087341,-0.003402 26,0.01273419,0.01672733,-0.06319169,0.00171705,-0.00275420,0.00094065 ,0.00111249,0.00087125,-0.00046499,0.00102748,-0.00000189,-0.00078506, 0.00051988,0.00065430,0.00000048,0.00000106,-0.00002392,-0.00002188,-0 .00063561,-0.00044540,0.00016636,0.00006039,-0.00005696,-0.00006080,0. 00000581,0.00004328,-0.00004643,-0.00002276,-0.00000050,0.00001360,-0. 00000176,-0.00000109,0.00001010,-0.00005622,0.00003116,-0.00004321,0.0 0005231,0.00000468,-0.00003285,-0.00000824,-0.00000803,0.00000963,0.00 000574,0.00000112,0.00001046,0.00016501,0.00015713,-0.00019381,-0.0000 3010,-0.00003835,-0.00011630,-0.00000633,0.00000259,0.00002391,-0.0000 0362,-0.00000943,0.00001263,-0.00085402,0.00101404,0.00110424,0.000484 08,-0.00038562,-0.00030574,-0.00012863,0.00025713,-0.00003687,0.000223 90,0.00029463,0.00005821,-0.00002367,-0.00000572,-0.00002197,-0.000240 86,-0.00032390,-0.00014947,-0.00003330,0.00001123,-0.00000740,0.000008 21,0.00002118,-0.00001594,0.00000427,-0.00000033,0.00001262,0.00000439 ,-0.00001421,0.00000672,0.00000310,-0.00002497,-0.00002040,0.00000154, 0.00002214,-0.00000249,0.00000266,0.00000072,0.00000706,-0.00000403,-0 .00000440,0.00000337,0.00004628,0.00014605,-0.00004860,-0.00003154,0.0 0001473,-0.00005828,-0.00000070,-0.00000532,0.00000668,0.00000507,-0.0 0000731,0.00000770,0.00295283,-0.00168304,0.00014203,-0.00000101,-0.00 028978,-0.00004184,-0.00053272,0.00172738,0.00183691,0.00005371,0.0000 2219,0.00014995,-0.00182178,-0.00014947,-0.00011362,-0.00002266,0.0001 3836,-0.00010881,0.00123988,0.00052409,-0.00008222,-0.00008068,-0.0000 7223,-0.00013371,-0.00008689,0.00001879,-0.00000727,0.00001991,0.00003 711,-0.00001233,0.00002661,-0.00000840,0.00001702,-0.00048370,-0.00015 301,-0.00008767,-0.00007073,0.00011314,-0.00017605,0.00002460,0.000016 94,0.00003121,0.00001685,-0.00001223,0.00004389,-0.00012636,0.00014207 ,-0.00004353,-0.00007433,-0.00007557,-0.00004053,0.00002549,0.00000981 ,0.00001703,0.00001414,0.00000530,-0.00001564,0.10985037,-0.11286207,0 .57735810,0.00000514,0.00000063,0.00000798,-0.00000077,-0.00001308,0.0 0000464,0.00000424,-0.00001115,-0.00000009,-0.00000592,-0.00000051,-0. 00000024,0.00000259,0.00000151,0.00001091,0.00117206,0.00088834,-0.000 99963,-0.00009311,-0.00035604,0.00024197,-0.00056285,0.00005890,-0.000 43140,0.00012572,0.00000284,-0.00006534,-0.00179115,-0.00213357,0.0003 3497,0.00018051,-0.00021634,-0.00069311,-0.00983179,-0.00741729,-0.008 40514,0.00014810,0.00011087,-0.00000892,-0.00208900,0.00007828,0.00001 628,-0.00111241,-0.00013043,0.00051359,-0.00010271,0.00015603,-0.00047 792,-0.00002770,-0.00000319,-0.00002538,0.00018049,0.00000685,-0.00011 259,-0.00001751,0.00000002,0.00003400,-0.00000356,-0.00001385,0.000008 02,0.00000121,0.,-0.00000385,-0.00000075,0.00000424,-0.00000074,-0.000 00642,0.00000244,0.00000208,-0.00000485,-0.00000218,0.00000586,0.00000 094,0.00000048,-0.00000165,0.00000097,-0.00000056,-0.00000154,-0.00002 035,-0.00001337,0.00001991,-0.00000094,0.00000170,0.00001066,0.0000048 6,0.00000098,-0.00001101,0.00000168,-0.00000030,-0.00000168,0.00006832 ,0.00034540,-0.00023663,-0.00038996,0.00074699,0.00024414,0.00035634,0 .00071039,0.00008930,0.00021328,-0.00001093,-0.00002171,-0.00000120,-0 .00001532,-0.00001683,0.00003734,-0.00000104,-0.00000338,-0.00000525,0 .00001367,-0.00000218,0.00000794,0.00000100,-0.00000180,-0.00000151,-0 .00000058,-0.00000233,0.00000141,0.00000187,0.00000023,-0.00000291,-0. 00000090,-0.00000091,0.00000154,0.00000140,-0.00000110,-0.00000099,0.0 0000171,0.00000086,0.00000386,-0.00000195,-0.00000056,-0.00000379,-0.0 0000264,0.00000666,0.00000272,0.00000225,-0.00000024,0.00000435,-0.000 00168,-0.00000131,-0.00000046,-0.00000140,-0.00000062,0.00065125,-0.00 022981,0.00021792,0.00001693,-0.00005733,0.00000983,-0.00003736,0.0005 1021,0.00058576,0.00011025,-0.00019032,-0.00006469,-0.00053320,0.00001 847,-0.00034348,-0.00000851,0.00003327,-0.00002440,0.00013738,-0.00000 359,-0.00001919,-0.00000698,-0.00000638,-0.00000294,-0.00000673,0.0000 0085,-0.00000464,0.00000311,0.00000579,-0.00000282,0.00000195,-0.00000 220,0.00000210,-0.00005343,-0.00001404,-0.00001296,-0.00001013,0.00001 333,-0.00001644,0.00000036,-0.00000065,0.00000237,0.00000034,-0.000002 11,0.00000613,-0.00002320,0.00001381,-0.00000761,-0.00000846,-0.000009 15,-0.00000497,0.00000394,0.00000358,0.00000051,0.00000044,0.00000185, -0.00000086,-0.17051118,-0.07159670,-0.08315338,0.40929478,-0.00001349 ,0.00001908,-0.00003402,0.00000240,-0.00003127,0.00002166,0.00001175,- 0.00002423,0.00000535,-0.00002974,-0.00000493,0.00000444,-0.00002616,- 0.00001184,0.00003994,-0.00030746,-0.00072387,0.00004382,-0.00012802,0 .00004330,0.00014474,0.00088744,0.00122104,-0.00052595,-0.00018559,-0. 00046379,0.00040104,-0.00442192,-0.00295144,0.00021395,-0.00060757,-0. 00039744,-0.00129865,-0.01096656,-0.00424942,-0.01220634,-0.00002728,0 .00032634,-0.00039391,0.00037478,-0.00048348,-0.00014353,0.00045585,0. 00036672,-0.00010658,-0.00006578,0.00025499,0.00005625,-0.00002786,0.0 0000232,0.00001153,0.00006548,0.00008013,-0.00004487,-0.00001163,0.000 00717,0.00000266,-0.00000004,0.00000365,0.00000833,0.00001107,0.000004 80,-0.00000896,0.00000251,-0.00000588,-0.00000139,0.00000211,-0.000002 10,0.00000926,-0.00000580,0.,0.00000443,0.00000083,0.00000185,-0.00000 031,0.00000541,-0.00000109,-0.00000218,-0.00003468,-0.00001587,0.00002 744,0.00000834,0.00000835,0.00001181,0.00000187,-0.00000501,0.00000575 ,0.00000121,0.00000381,0.00000081,0.00011657,0.00020992,-0.00012247,0. 00069201,-0.00276145,-0.00098524,-0.00033540,-0.00237967,0.00023108,-0 .00031013,0.00002385,-0.00026537,-0.00000263,-0.00003442,-0.00003125,- 0.00004254,0.00025550,-0.00003211,0.00001884,-0.00005302,0.00002904,-0 .00001326,-0.00001729,0.00001507,-0.00000053,-0.00000033,-0.00000525,0 .00000092,0.00001027,-0.00000521,0.00000428,-0.00001321,0.00001868,-0. 00000155,-0.00001868,0.00000148,-0.00000127,0.00000475,0.00000221,-0.0 0000050,0.00000407,-0.00000043,-0.00001026,-0.00005680,-0.00000157,0.0 0001023,-0.00000684,0.00002048,0.00000039,0.00000376,-0.00000177,-0.00 000842,0.00001058,0.00000442,0.00125388,-0.00047054,0.00019960,0.00001 661,-0.00009071,0.00000245,-0.00036205,0.00063892,0.00072580,0.0000946 9,0.00001592,0.00001171,-0.00050478,0.00005826,-0.00004853,-0.00002394 ,-0.00000415,-0.00003471,0.00043393,0.00013926,-0.00002090,-0.00002655 ,-0.00002665,-0.00004251,-0.00003010,0.00000677,-0.00000547,0.00000796 ,0.00001162,-0.00000330,0.00000902,-0.00000136,0.00000637,-0.00016736, -0.00005006,-0.00002333,-0.00002246,0.00003797,-0.00006364,0.00000498, 0.00000642,0.00000876,0.00000873,-0.00000585,0.00001059,-0.00006291,0. 00004894,-0.00001808,-0.00002774,-0.00003076,-0.00001731,0.00000938,0. 00000239,0.00000266,0.00000301,0.00000441,-0.00000542,-0.05560232,-0.1 1565882,-0.01596871,0.23267777,0.47552865,-0.00005369,-0.00005975,0.00 003158,0.00001346,0.00006331,-0.00000648,-0.00001575,0.00003773,-0.000 01516,0.00002018,0.00000446,-0.00000474,0.00000818,0.00001240,-0.00005 821,0.00060223,0.00048315,-0.00113380,0.00025342,0.00034183,-0.0005602 2,0.00042983,0.00095819,-0.00142999,-0.00043450,0.00025373,0.00009405, 0.00240073,0.00253828,0.00004155,0.00041381,0.00025004,0.00107167,-0.0 0036864,-0.00378292,0.00854268,0.00022434,-0.00028652,-0.00003799,0.00 114472,-0.00044356,0.00009644,0.00033656,0.00047250,-0.00012876,0.0001 7320,0.00007258,0.00004247,0.00005448,0.00000714,-0.00000395,-0.000154 64,-0.00003899,0.00013766,0.00004887,-0.00001573,-0.00004511,0.0000005 2,0.00001957,-0.00002117,-0.00001392,-0.00000466,0.00001330,-0.0000040 2,0.00000575,-0.00000225,-0.00000452,0.00000491,-0.00003317,0.00002009 ,0.00000355,-0.00001352,-0.00000585,0.00000074,0.00000279,-0.00000566, 0.00000124,0.00000307,0.00006035,0.00002115,-0.00004239,-0.00000732,-0 .00000481,-0.00002794,-0.00000372,0.00000035,-0.00000467,-0.00000800,0 .00000151,0.00000370,-0.00001562,0.00015237,0.00028887,0.00000169,-0.0 0050436,-0.00017165,0.00004011,-0.00047166,0.00030978,0.00008352,0.000 45002,-0.00050445,-0.00001067,0.00004392,0.00000580,-0.00003641,0.0000 4030,-0.00007114,0.00000140,0.00000456,-0.00000570,-0.00000953,0.00000 653,-0.00000439,0.00000795,0.00000440,0.00000423,-0.00000285,-0.000013 22,0.00000275,-0.00000060,-0.00000601,0.00000564,0.00000288,-0.0000022 4,-0.00000246,0.,-0.00000408,-0.00000291,-0.00000316,0.00000168,0.0000 0019,0.00000101,0.00003134,0.00000593,-0.00000610,-0.00000719,-0.00000 908,-0.00000662,0.00000202,0.00000069,0.00000574,-0.00000260,-0.000014 58,-0.00098272,0.00022726,-0.00031484,-0.00003042,0.00006487,0.0000176 0,0.00023417,-0.00027364,-0.00060853,0.00006571,-0.00002382,-0.0000917 1,0.00053076,0.00009274,0.00029368,0.00004072,-0.00003989,0.00003887,- 0.00046613,-0.00010041,-0.00007162,0.00004337,0.00002848,0.00005347,0. 00003673,-0.00000590,0.00000639,-0.00001233,-0.00001562,0.00000677,-0. 00001295,0.00000486,-0.00000751,0.00014683,0.00005672,0.00002718,0.000 02819,-0.00003614,0.00005709,-0.00000517,-0.00000668,-0.00001187,-0.00 000651,0.00000411,-0.00001650,0.00007181,-0.00004864,0.00003377,0.0000 3449,0.00003419,0.00001714,-0.00001079,-0.00000744,-0.00000681,-0.0000 0183,-0.00000661,0.00000547,-0.11286338,-0.04933893,-0.20004629,0.1130 0215,-0.13937451,0.61891781,0.00002192,0.00003376,0.00002149,-0.000012 22,0.00000883,-0.00000234,0.00000678,0.00001210,0.00001313,0.00001300, 0.00000797,-0.00000406,0.00000810,-0.00001237,-0.00000238,0.00017313,- 0.00016956,0.00015171,0.00002688,0.00001770,-0.00005345,0.00015199,0.0 0017540,-0.00006099,-0.00004019,0.00006912,-0.00006062,0.00013007,0.00 001814,0.00004676,0.00002986,0.00001064,0.00002088,-0.00133726,0.00153 778,-0.00046634,-0.00012064,-0.00013536,0.00032864,-0.00005772,0.00017 918,0.00005795,0.00012009,0.00004229,-0.00009363,0.00010356,-0.0000629 5,0.00001600,0.00000707,0.00000764,-0.00000020,-0.00006642,-0.00002460 ,0.00007604,0.00000477,-0.00000103,-0.00001374,0.00000336,0.00000590,- 0.00000812,-0.00000299,-0.00000141,0.00000300,0.00000629,-0.00000044,0 .00000162,-0.00000079,0.00000364,-0.00001044,0.00000760,0.00000193,-0. 00000665,-0.00000331,0.00000057,0.00000122,-0.00000070,0.00000105,0.00 000128,0.00000382,0.00001080,-0.00001849,0.00000296,0.00000085,-0.0000 1184,0.00001329,0.00000031,0.00000353,-0.00000125,0.00000152,0.0000031 8,-0.00016796,-0.00021805,0.00009445,0.00040183,0.00003543,-0.00002104 ,-0.00003671,-0.00003504,0.00014954,-0.00008168,0.00004786,-0.00005660 ,-0.00000083,0.00000791,-0.00000376,-0.00002201,-0.00002745,0.00005825 ,-0.00000530,0.00000208,-0.00000406,-0.00000080,0.00000548,-0.00000401 ,0.00000119,-0.00000056,0.00000439,-0.00000077,-0.00000418,0.00000193, 0.00000304,0.00001102,-0.00002094,-0.00000174,0.00001100,0.00000253,0. 00000113,-0.00000230,-0.00000118,-0.00000249,-0.00000154,0.00000083,0. 00000798,0.00001403,-0.00000264,-0.00000262,0.00000223,-0.00000776,-0. 00000134,0.00000054,0.00000212,0.00000191,-0.00000002,-0.00000031,0.00 000003,0.00003559,0.00000620,-0.00000572,-0.00000374,-0.00000833,0.000 01785,0.00000298,0.00000797,-0.00000284,0.00000557,-0.00001065,-0.0000 0245,0.00000432,0.00000454,0.00000109,0.00000239,0.00000170,-0.0000089 6,-0.00000213,0.00000096,0.00000073,0.00000096,-0.00000032,0.00000070, 0.,0.00000104,-0.00000102,-0.00000021,-0.00000013,0.00000004,-0.000000 19,-0.00000030,0.00000369,0.00000208,0.00000036,0.,-0.00000116,0.00000 171,0.00000109,-0.00000079,-0.00000014,-0.00000047,0.00000045,0.000001 18,0.00000158,-0.00000047,-0.00000046,0.00000073,0.00000051,0.00000074 ,-0.00000072,0.00000010,0.00000119,0.00000074,-0.00000067,-0.00000039, 0.00182378,0.01050244,-0.01740382,-0.04802818,-0.00628700,-0.00947124, 0.04353207,0.00004717,0.00000165,0.00000521,-0.00001149,0.00000304,-0. 00001457,0.00000373,0.00000998,0.00000845,0.00001507,0.00000407,-0.000 00404,0.00001873,-0.00000156,-0.00000584,0.00027519,0.00032496,-0.0002 1502,0.00004479,-0.00006093,-0.00004109,-0.00020695,-0.00039852,-0.000 28245,-0.00011922,0.00002808,0.00002590,0.00019948,0.00015184,0.000055 27,0.00002650,0.00002423,0.00008624,0.00048625,-0.00125373,-0.00097188 ,-0.00000925,-0.00010087,0.00010208,-0.00010007,0.00014278,-0.00000044 ,-0.00004755,-0.00005377,0.00009435,-0.00000936,0.00000462,-0.00014240 ,0.00000584,-0.00000240,-0.00000631,0.00001958,-0.00002034,0.00001714, -0.00000215,-0.00000189,-0.00000057,0.00000035,-0.00000131,-0.00000434 ,-0.00000366,-0.00000318,0.00000256,0.00000604,0.00000677,0.00000030,- 0.00000303,0.00000307,-0.00001170,0.00000516,-0.00000013,-0.00000219,0 .00000012,-0.00000225,0.00000024,-0.00000269,0.00000076,0.00000075,0.0 0000948,0.00000565,-0.00000475,-0.00000372,-0.00000202,-0.00000357,0.0 0000279,0.00000342,-0.00000430,0.00000139,-0.00000255,0.00000003,-0.00 002505,-0.00007541,0.00030661,0.00011523,-0.00118583,-0.00056770,0.000 00058,0.00014501,-0.00010216,-0.00000115,0.00020494,-0.00012848,0.0000 1217,0.00001506,-0.00000151,-0.00001131,-0.00008218,0.00000468,-0.0000 0504,0.00001445,-0.00000633,0.00000266,0.00000658,-0.00000549,0.000000 22,0.00000067,0.00000366,-0.00000009,-0.00000472,0.00000184,-0.0000029 2,0.00000183,-0.00000344,0.00000323,0.00000569,-0.00000301,0.00000079, -0.00000144,0.00000037,0.00000343,-0.00000402,-0.00000172,0.00000109,0 .00002338,-0.00000754,-0.00000145,0.00000477,-0.00001041,0.00000451,-0 .00000308,0.00000261,0.00000075,-0.00000396,0.00000706,-0.00009210,0.0 0000401,-0.00003193,-0.00000446,0.00001236,0.00000541,0.00002051,-0.00 001865,-0.00005617,0.00000627,0.00000602,0.00000048,0.00004322,-0.0000 0356,0.00003478,0.00000416,-0.00000071,0.00000200,-0.00003646,0.000000 20,-0.00000996,0.00000414,0.00000350,0.00000370,0.00000319,-0.00000074 ,0.00000102,-0.00000115,-0.00000055,0.00000057,-0.00000151,-0.00000013 ,-0.00000029,0.00000964,0.00000355,0.00000148,0.00000259,-0.00000241,0 .00000399,-0.00000053,-0.00000051,-0.00000017,-0.00000057,0.,-0.000001 58,0.00000793,-0.00000298,0.00000323,0.00000334,0.00000289,0.00000178, -0.00000091,-0.00000107,-0.00000056,-0.00000006,-0.00000096,0.00000033 ,0.00060401,0.00640979,-0.00905942,-0.00666733,-0.10558479,0.11156157, 0.01185759,0.10808651,0.00005917,0.00001985,0.00000589,-0.00002114,-0. 00000607,-0.00000748,0.00000473,0.00000324,0.00001886,0.00001755,0.000 00450,-0.00000294,0.00002019,-0.00001424,0.00000673,0.00002304,-0.0002 5505,0.00021668,0.00001466,0.00003309,-0.00007379,-0.00027724,0.000141 21,0.00059295,0.00023629,0.00014464,-0.00024495,-0.00012148,-0.0002011 5,0.00003123,-0.00006874,-0.00001013,-0.00007363,0.00132554,0.00063102 ,-0.00124985,-0.00021879,-0.00002383,0.00000885,0.00008164,0.00026877, 0.00008664,-0.00010046,-0.00003262,-0.00004703,-0.00008061,-0.00006444 ,0.00002353,-0.00000126,0.00000117,0.00000129,-0.00001559,-0.00001076, 0.00005371,0.00000578,-0.00000411,-0.00000784,0.00000222,0.00000138,-0 .00000437,-0.00000412,-0.00000061,0.00000210,-0.00000784,-0.00000614,0 .00000747,0.00000112,0.00000324,-0.00001462,0.00000721,-0.00000075,-0. 00000273,-0.00000135,-0.00000171,0.00000091,-0.00000177,0.00000107,0.0 0000067,0.00001754,0.00000399,0.00000025,-0.00000222,0.00000077,-0.000 00550,-0.00002344,0.00000096,0.00001526,-0.00000214,-0.00000161,0.0000 0149,-0.00011851,-0.00023493,0.00013893,0.00014885,0.00008943,0.000204 83,0.00010870,0.00004985,-0.00031245,-0.00005254,-0.00014257,0.0002574 5,0.00001085,0.00000813,0.00000763,-0.00000064,-0.00016796,0.00005887, -0.00001491,0.00002124,-0.00000942,0.00000944,0.00000944,-0.00000784,- 0.00000282,-0.00000260,0.00000353,0.00000138,-0.00000219,0.00000252,-0 .00000085,0.00001066,-0.00002039,-0.00000081,0.00001722,0.00000007,0.0 0000145,-0.00000205,0.00000034,0.00000170,-0.00000546,0.00000022,0.000 00588,0.00003318,-0.00000544,-0.00000520,0.00000919,-0.00001564,0.0000 0425,-0.00000483,0.00000139,0.00000228,-0.00000720,0.00000240,0.000136 89,-0.00000223,0.00002381,-0.00000660,0.00000476,-0.00001170,-0.000041 18,0.00005284,0.00010866,-0.00000688,0.00003695,-0.00000178,-0.0000145 2,-0.00002838,0.00000079,-0.00000477,0.00000530,-0.00000235,0.00005597 ,0.00001689,0.00001108,-0.00000509,-0.00000112,-0.00000754,-0.00000427 ,0.00000051,0.00000008,0.00000062,0.00000203,-0.00000122,0.00000177,-0 .00000199,0.00000021,-0.00001612,-0.00000314,-0.00000323,-0.00000369,0 .00000258,-0.00000610,0.00000256,-0.00000154,0.00000177,0.00000089,0.0 0000044,0.00000302,-0.00000761,0.00000610,-0.00000465,-0.00000372,-0.0 0000439,-0.00000162,0.00000064,0.00000104,0.00000158,0.00000044,-0.000 00031,-0.00000084,0.00100863,0.01116873,-0.01703054,-0.00832349,0.1116 3931,-0.25975745,0.01355956,-0.12321737,0.27862852,0.00003403,0.000039 24,-0.00001005,-0.00001321,-0.00001039,0.00000258,0.00001061,-0.000002 52,0.00002002,0.00000850,0.00000781,-0.00000110,0.00000303,-0.00002275 ,0.00001280,0.00048612,0.00053758,-0.00031257,0.00010542,0.00011065,-0 .00021595,-0.00016776,-0.00000758,0.00046952,0.00013332,0.00015133,-0. 00016773,-0.00088700,-0.00052575,0.00005337,-0.00028864,-0.00002086,-0 .00026699,0.00180282,-0.00180839,-0.00503472,0.00007587,-0.00018783,0. 00014040,0.00010758,-0.00006433,0.00007298,0.00009963,0.00019846,-0.00 013146,0.00004154,0.00008509,0.00003935,0.00000851,0.00000117,0.000004 28,-0.00008954,-0.00002090,0.00004921,0.00000821,-0.00000458,-0.000015 26,0.00000155,0.00000764,-0.00000639,-0.00000271,-0.00000070,0.0000012 6,0.00000091,0.00000006,0.00000216,-0.00000346,0.00000026,-0.00000484, 0.00000534,0.00000145,-0.00000393,-0.00000128,-0.00000055,0.00000162,- 0.00000015,0.00000036,0.00000078,0.00001686,0.00001264,-0.00001768,-0. 00000220,-0.00000249,-0.00001090,-0.00000178,0.00000105,0.00000459,-0. 00000001,-0.00000118,0.00000156,0.00007284,-0.00000604,0.00027919,-0.0 0046168,0.00028997,0.00029433,0.00016216,0.00011333,-0.00029654,0.0001 5940,-0.00002286,0.00010512,0.00001146,0.00001413,0.00002372,0.0000256 8,-0.00015751,-0.00002779,-0.00000989,0.00002199,-0.00001328,0.0000097 6,0.00000686,-0.00000559,-0.00000115,-0.00000110,0.00000244,0.00000081 ,-0.00000130,0.00000105,-0.00000591,-0.00000736,0.00000484,0.00000249, 0.00000395,-0.00000377,0.00000065,-0.00000019,0.00000134,0.00000273,-0 .00000314,0.00000051,0.00000243,0.00002706,-0.00000809,-0.00000428,0.0 0000555,-0.00001076,0.00000320,-0.00000323,0.00000163,0.00000173,-0.00 000144,0.00000260,0.00032524,-0.00017044,0.00004455,-0.00000361,-0.000 01436,-0.00001692,-0.00010073,0.00006976,0.00017512,-0.00005387,0.0000 8229,0.00002308,-0.00004694,-0.00005134,0.00002651,-0.00001163,0.00000 475,-0.00000535,0.00017723,0.00005837,0.00003044,-0.00001508,-0.000010 95,-0.00002340,-0.00001433,0.00000281,-0.00000027,0.00000299,0.0000051 1,-0.00000196,0.00000468,-0.00000163,0.00000246,-0.00005791,-0.0000194 8,-0.00000826,-0.00000930,0.00001239,-0.00002292,0.00000331,0.00000143 ,0.00000459,0.00000385,-0.00000090,0.00000573,-0.00002507,0.00001875,- 0.00001144,-0.00001243,-0.00001292,-0.00000596,0.00000315,0.00000101,0 .00000286,0.00000168,0.00000161,-0.00000270,-0.02491739,-0.02223606,-0 .02696696,-0.17753468,-0.14544310,0.02839387,0.00377953,0.00218150,-0. 00283140,0.43565816,0.00002072,0.00002748,0.00000254,-0.00001697,-0.00 000501,0.00000353,0.00001051,0.00000619,0.00001658,0.00000668,0.000004 66,-0.00000175,0.00000480,-0.00001814,0.00000883,-0.00001988,-0.000604 30,0.00040645,0.00004144,0.00028516,-0.00014268,0.00009059,0.00006673, -0.00010321,0.00004885,0.00022863,-0.00015717,0.00023193,-0.00000382,- 0.00011618,-0.00012046,0.00006610,0.00000341,-0.00235869,0.00374425,-0 .00176141,0.00017272,0.00000614,0.00030924,0.00058915,-0.00029033,0.00 005685,0.00010001,0.00017998,-0.00042639,0.00008924,-0.00008500,0.0003 0486,0.00003454,0.00000699,0.00002320,-0.00019591,0.00000506,0.0000759 6,0.00001903,-0.00000400,-0.00003190,0.00000228,0.00001359,-0.00000749 ,-0.00000337,-0.00000061,0.00000250,-0.00000009,-0.00000141,0.00000106 ,-0.00000577,-0.00000666,0.00001234,0.00000107,0.00000280,-0.00000519, -0.00000125,0.00000142,0.00000164,0.00000007,0.00000010,0.00000064,0.0 0002017,0.00001445,-0.00002562,-0.00000100,-0.00000296,-0.00001380,0.0 0000136,-0.00000033,0.00000434,-0.00000362,0.00000068,0.00000262,-0.00 006707,0.00004424,0.00008075,-0.00037489,0.00024309,0.00008367,0.00029 997,0.00018790,-0.00023089,0.00022597,0.00003086,-0.00005374,0.0000022 5,0.00001314,0.00000623,0.00001845,-0.00009405,0.00000630,-0.00000873, 0.00001947,-0.00001182,0.00000801,0.00000673,-0.00000656,0.00000046,-0 .00000034,0.00000209,0.00000020,-0.00000227,0.00000161,-0.00000219,0.0 0000122,-0.00000761,0.00000131,0.00000679,-0.00000057,0.,-0.00000056,- 0.00000011,0.00000038,-0.00000215,0.00000072,0.00000359,0.00002198,-0. 00000029,-0.00000328,0.00000281,-0.00000912,0.00000068,-0.00000155,0.0 0000152,0.00000236,-0.00000316,-0.00000085,0.00014119,-0.00003394,0.00 008757,0.00000159,-0.00000358,-0.00001255,-0.00010751,-0.00019121,0.00 001909,-0.00011397,0.00003364,0.00000885,0.00005841,-0.00006128,-0.000 04452,-0.00001054,0.00000988,0.00000081,0.00009667,0.00001695,0.000051 63,-0.00001339,-0.00000641,-0.00001588,-0.00000916,0.00000113,0.000000 40,0.00000284,0.00000373,-0.00000285,0.00000362,-0.00000104,0.00000137 ,-0.00001992,-0.00001255,-0.00000457,-0.00000593,0.00000451,-0.0000084 6,0.00000162,0.00000156,0.00000332,0.00000092,0.00000036,0.00000451,-0 .00001542,0.00000889,-0.00001106,-0.00000793,-0.00000763,-0.00000291,0 .00000180,0.00000240,0.00000321,0.00000105,0.00000102,-0.00000095,-0.0 3759824,-0.00513086,-0.04712817,-0.12250435,-0.23075381,0.06512626,-0. 00943661,-0.00731639,-0.00003620,0.24703450,0.46373520,0.00002457,0.00 001365,0.00000737,-0.00000811,-0.00001074,-0.00000028,-0.00000111,-0.0 0000539,0.00001054,0.00000290,0.00000092,-0.00000010,0.00000787,-0.000 00885,0.00001034,0.00030353,0.00002890,-0.00001170,-0.00004957,-0.0000 5196,0.00007086,0.00039652,0.00082534,-0.00013174,0.00008379,0.0000063 6,-0.00005563,-0.00130738,-0.00136705,0.00009421,-0.00001411,-0.000173 29,-0.00047571,-0.00313235,0.00031812,-0.00151365,-0.00019061,-0.00000 030,-0.00002809,-0.00025575,0.00011182,0.00003455,-0.00018464,-0.00013 845,0.00010967,-0.00007668,0.00001119,-0.00004301,-0.00002025,0.000001 21,-0.00000302,0.00006330,0.00000586,0.00001033,-0.00000924,0.00000075 ,0.00000659,0.00000177,-0.00000257,0.00000048,0.00000185,0.00000094,-0 .00000125,0.00000123,-0.00000242,0.00000315,0.00000140,0.00000245,-0.0 0000903,0.00000294,-0.00000103,-0.00000091,0.00000005,-0.00000080,0.00 000022,0.00000024,0.00000062,0.00000018,-0.00001254,-0.00000568,0.0000 0759,0.00000398,0.00000394,0.00000240,0.00000082,-0.00000087,0.0000056 4,0.00000057,0.00000057,0.00000131,-0.00023758,-0.00020707,-0.00004839 ,0.00058400,-0.00023631,-0.00010679,-0.00014443,-0.00028064,0.00014587 ,-0.00013739,-0.00013761,0.00005915,-0.00000198,-0.00001585,-0.0000197 2,-0.00002476,0.00001346,0.00008792,-0.00000500,-0.00000637,0.00000424 ,-0.00000011,0.00000084,-0.00000057,-0.00000101,-0.00000188,0.00000143 ,0.00000024,0.00000035,0.00000068,0.00000339,0.00001743,-0.00002647,-0 .00000296,0.00001162,0.00000418,0.00000165,-0.00000145,0.00000081,-0.0 0000020,-0.00000210,0.00000003,0.00000460,0.00000003,-0.00000316,-0.00 000006,0.00000477,-0.00000291,0.00000084,-0.00000094,0.00000138,-0.000 00035,-0.00000165,0.00000524,0.00041241,-0.00003580,0.00009297,0.00000 597,-0.00003798,-0.00000026,-0.00013534,0.00030132,0.00031421,0.000077 15,-0.00003663,-0.00003182,-0.00026619,0.00001150,-0.00008569,-0.00000 643,0.00001318,-0.00001655,0.00011664,0.00002667,-0.00002027,-0.000005 94,-0.00000555,-0.00000901,-0.00000712,0.00000141,-0.00000213,0.000001 55,0.00000315,-0.00000070,0.00000265,-0.00000089,0.00000132,-0.0000458 3,-0.00001257,-0.00000785,-0.00000744,0.00001091,-0.00001626,0.0000031 0,0.00000049,0.00000242,0.00000073,-0.00000136,0.00000518,-0.00001645, 0.00001445,-0.00000460,-0.00000724,-0.00000856,-0.00000463,0.00000232, 0.00000188,0.00000145,0.00000029,0.00000051,-0.00000180,-0.00120846,-0 .01805013,0.04055348,-0.01282971,0.01861653,-0.12049625,0.01846097,0.0 2342838,-0.00258968,0.15786301,-0.10513462,0.63091719,-0.00000990,-0.0 0000130,-0.00001340,0.00000248,-0.00001025,0.00000687,0.00000223,-0.00 000780,-0.00000202,-0.00001189,-0.00000382,0.00000184,-0.00000947,0.00 000226,0.00001088,-0.00018040,-0.00008727,0.00015264,-0.00005466,-0.00 000372,0.00011052,-0.00006811,-0.00012452,0.00008670,0.00001573,-0.000 08952,0.00005549,-0.00048365,-0.00030720,-0.00005252,-0.00013530,-0.00 005364,-0.00017767,0.00047736,0.00063586,-0.00098709,0.00003502,0.0001 1278,-0.00008898,0.00001037,-0.00011052,-0.00002812,0.00002627,-0.0000 2453,-0.00002380,-0.00003195,0.00000855,0.00003149,-0.00000619,-0.0000 0192,0.00000753,0.00002415,0.00002117,-0.00004141,-0.00000619,0.000002 99,0.00000769,-0.00000114,-0.00000218,0.00000548,0.00000378,0.00000209 ,-0.00000329,0.00000007,-0.00000079,-0.00000159,0.00000150,-0.00000333 ,0.00001115,-0.00000599,-0.00000043,0.00000354,0.00000120,0.00000113,- 0.00000102,0.00000205,-0.00000047,-0.00000093,-0.00001371,-0.00000748, 0.00001025,0.00000230,0.00000162,0.00000695,0.00000288,-0.00000215,-0. 00000145,-0.00000062,0.00000138,-0.00000065,0.00008982,0.00006929,-0.0 0003697,-0.00008536,0.00006785,0.00000104,-0.00002013,0.00002514,-0.00 001276,0.00001277,-0.00003749,0.00002991,-0.00000087,-0.00000830,0.000 00098,0.00000906,0.00003410,-0.00003035,0.00000460,-0.00000753,0.00000 397,-0.00000050,-0.00000463,0.00000367,-0.00000065,0.00000010,-0.00000 251,0.00000031,0.00000381,-0.00000160,0.00000011,-0.00000665,0.0000109 5,0.00000031,-0.00000702,-0.00000046,-0.00000072,0.00000186,0.00000050 ,-0.00000012,0.00000174,0.00000010,-0.00000212,-0.00001354,0.00000002, 0.00000156,-0.00000226,0.00000631,-0.00000053,0.00000120,-0.00000088,- 0.00000151,0.00000267,0.00000060,0.00022946,-0.00004279,0.00004313,0.0 0000503,-0.00000864,-0.00000010,-0.00008936,0.00007714,0.00011830,0.00 000123,0.00002736,0.00000968,-0.00003893,-0.00000284,0.00000062,-0.000 00661,-0.00000166,-0.00000512,0.00008928,0.00002270,0.00001117,-0.0000 0759,-0.00000554,-0.00000983,-0.00000695,0.00000118,-0.00000131,0.0000 0235,0.00000238,-0.00000085,0.00000265,-0.00000037,0.00000104,-0.00002 860,-0.00001039,-0.00000381,-0.00000485,0.00000618,-0.00001154,0.00000 209,0.00000142,0.00000232,0.00000176,-0.00000040,0.00000249,-0.0000141 9,0.00000904,-0.00000516,-0.00000649,-0.00000668,-0.00000378,0.0000018 9,0.00000125,0.00000091,0.00000046,0.00000105,-0.00000078,0.00187553,- 0.00693530,-0.00009292,-0.00819124,-0.00315859,-0.01595615,-0.00132551 ,0.00239109,0.00144840,-0.15659842,-0.06054828,-0.12852948,0.15982409, -0.00000831,0.00000225,-0.00001465,0.00000398,-0.00001209,0.00000418,0 .00000124,-0.00001069,-0.00000189,-0.00000920,-0.00000269,0.00000239,- 0.00000860,-0.00000063,0.00001079,-0.00004312,-0.00007674,0.00007944,- 0.00004087,-0.00001422,0.00008407,-0.00000802,-0.00015426,0.00006439,0 .00001154,-0.00008440,0.00005917,-0.00042237,-0.00043185,-0.00000140,- 0.00004962,-0.00004730,-0.00020555,0.00000985,0.00070593,-0.00109680,0 .00004553,0.00008822,-0.00002762,0.00003108,-0.00006794,-0.00004939,0. 00001392,-0.00001880,-0.00000400,-0.00002102,0.00001339,0.00003923,-0. 00000604,-0.00000195,0.00000404,0.00001295,0.00001882,-0.00003868,-0.0 0000732,0.00000282,0.00000667,-0.00000083,-0.00000211,0.00000503,0.000 00354,0.00000122,-0.00000309,0.00000071,-0.00000052,-0.00000117,0.0000 0087,-0.00000286,0.00001122,-0.00000593,-0.00000024,0.00000338,0.00000 153,0.00000020,-0.00000058,0.00000147,-0.00000059,-0.00000087,-0.00001 124,-0.00000496,0.00000729,0.00000117,0.00000010,0.00000609,0.00000169 ,-0.00000008,-0.00000118,0.00000153,-0.00000023,-0.00000131,0.00008067 ,0.00006334,-0.00005263,-0.00011627,-0.00000942,0.00001836,-0.00002709 ,0.00002199,0.00000021,0.00002753,-0.00003325,0.00000128,-0.00000070,- 0.00000991,0.00000374,0.00000980,0.00003455,-0.00002478,0.00000411,-0. 00000614,0.00000418,-0.00000011,-0.00000439,0.00000340,-0.00000086,-0. 00000020,-0.00000257,0.00000069,0.00000385,-0.00000155,-0.00000071,-0. 00000586,0.00001027,0.00000038,-0.00000624,-0.00000068,-0.00000052,0.0 0000183,0.00000087,0.00000099,0.00000146,-0.00000035,-0.00000350,-0.00 001423,0.00000091,0.00000252,-0.00000131,0.00000616,0.00000100,0.00000 008,-0.00000128,-0.00000231,0.00000240,0.00000107,0.00020695,-0.000044 34,0.00006365,0.00000672,-0.00001578,-0.00000348,-0.00003464,0.0000981 5,0.00014105,-0.00000032,-0.00000408,0.00001480,-0.00011139,-0.0000197 4,-0.00007022,-0.00000818,0.00000899,-0.00000686,0.00008593,0.00001073 ,0.00001600,-0.00000818,-0.00000534,-0.00000868,-0.00000684,0.00000107 ,-0.00000167,0.00000222,0.00000293,-0.00000127,0.00000250,-0.00000117, 0.00000124,-0.00002607,-0.00000946,-0.00000461,-0.00000558,0.00000640, -0.00001003,0.00000135,0.00000098,0.00000215,0.00000149,-0.00000078,0. 00000323,-0.00001498,0.00000854,-0.00000660,-0.00000673,-0.00000649,-0 .00000338,0.00000230,0.00000146,0.00000111,0.00000029,0.00000142,-0.00 000089,-0.00661130,-0.00079179,0.00342003,-0.01519449,-0.00324189,-0.0 1954413,0.00273242,-0.00072723,-0.00093104,-0.06039382,-0.07358466,-0. 05379411,0.06909764,0.07118988,-0.00000692,-0.00000527,-0.00000617,0.0 0000191,-0.00000473,0.00000227,0.00000083,-0.00000435,-0.00000261,-0.0 0000499,-0.00000165,0.00000113,-0.00000447,0.00000186,0.00000344,-0.00 007683,-0.00006786,0.00006508,-0.00002547,-0.00002061,0.00004928,-0.00 002913,-0.00013401,0.00004215,-0.00000741,-0.00005161,0.00004073,0.000 02001,-0.00002161,-0.00002182,0.00000159,0.00000546,-0.00001062,0.0003 1007,0.00042237,0.00004726,0.00001585,0.00005239,-0.00001952,0.0000058 5,-0.00002540,-0.00002980,0.00000962,-0.00001542,-0.00000130,-0.000005 18,0.00000072,0.00000773,-0.00000254,-0.00000142,0.00000122,0.00001314 ,0.00001016,-0.00002194,-0.00000295,0.00000148,0.00000411,-0.00000070, -0.00000160,0.00000289,0.00000135,0.00000046,-0.00000148,-0.00000013,0 .00000017,-0.00000080,0.00000087,-0.00000177,0.00000494,-0.00000310,-0 .00000025,0.00000224,0.00000071,0.00000038,-0.00000056,0.00000037,-0.0 0000030,-0.00000064,-0.00000372,-0.00000380,0.00000473,0.00000004,-0.0 0000008,0.00000375,-0.00000008,0.00000036,-0.00000135,0.00000060,0.,-0 .00000106,0.00004721,0.00002849,-0.00003229,-0.00004448,-0.00001570,-0 .00000123,-0.00002452,0.00000727,0.00001256,0.00000293,-0.00000771,-0. 00000821,-0.00000079,-0.00000343,0.00000230,0.00000446,0.00002382,-0.0 0001277,0.00000261,-0.00000355,0.00000259,-0.00000058,-0.00000255,0.00 000203,-0.00000016,0.00000005,-0.00000150,0.00000019,0.00000181,-0.000 00102,-0.00000056,-0.00000294,0.00000550,0.00000015,-0.00000360,-0.000 00015,-0.00000052,0.00000091,-0.00000008,0.00000042,0.00000097,-0.0000 0027,-0.00000232,-0.00000727,0.00000162,0.00000125,-0.00000167,0.00000 360,0.00000026,0.00000046,-0.00000069,-0.00000064,0.00000107,-0.000000 44,0.00004100,-0.00000036,0.00001321,0.00000178,-0.00000004,-0.0000021 2,-0.00000247,0.00001481,0.00003392,-0.00000158,0.00000183,0.00000380, -0.00000703,-0.00000985,-0.00002320,-0.00000222,0.00000360,-0.00000051 ,0.00001643,-0.00000388,0.00001021,-0.00000254,-0.00000055,-0.00000142 ,-0.00000165,0.00000006,-0.00000072,0.00000068,0.00000050,-0.00000033, 0.00000087,-0.00000083,0.,-0.00000204,0.00000006,-0.00000033,-0.000001 70,0.00000009,-0.00000088,0.00000087,-0.00000086,0.00000025,0.00000055 ,0.00000037,0.00000113,-0.00000390,0.00000082,-0.00000203,-0.00000186, -0.00000126,-0.00000081,0.00000056,0.00000057,0.00000026,0.00000012,0. 00000036,0.00000006,-0.00061961,0.00250155,0.00245007,0.00505725,0.003 67932,0.00613310,0.00091810,-0.00151720,0.00033261,-0.12850228,-0.0534 7733,-0.19539567,0.14111470,0.05596938,0.20491800,-0.00000727,0.000010 34,-0.00001113,0.00000513,-0.00001616,0.00000409,-0.00000269,-0.000014 25,0.00000235,-0.00001130,-0.00000221,0.00000200,-0.00000951,-0.000004 13,0.00001087,-0.00021082,-0.00044166,0.00027008,-0.00005650,0.0001090 4,0.00009246,-0.00001695,-0.00021990,0.00000441,-0.00000368,-0.0000907 1,0.00006953,0.00005128,-0.00014879,-0.00004162,-0.00020043,0.00006324 ,-0.00007069,-0.00006042,0.00146174,-0.00091655,0.00013008,0.00019710, -0.00007000,0.00028288,-0.00015990,-0.00006739,0.00008293,0.00003126,- 0.00014264,-0.00001482,-0.00004822,0.00017454,0.00000732,0.00000073,0. 00001268,-0.00003603,0.00002859,-0.00003232,-0.00000133,0.00000086,-0. 00000249,-0.00000049,0.00000210,0.00000376,0.00000352,0.00000137,-0.00 000264,-0.00000022,-0.00000102,-0.00000146,-0.00000092,-0.00000570,0.0 0001659,-0.00000638,0.00000075,0.00000203,0.00000150,0.00000103,-0.000 00017,0.00000160,-0.00000072,-0.00000067,-0.00000599,-0.00000268,0.000 00357,0.00000097,-0.00000010,0.00000328,0.00000164,-0.00000036,-0.0000 0095,0.,0.00000071,-0.00000076,0.00015715,0.00017195,-0.00002437,-0.00 027351,0.00004349,0.00002406,0.00001666,0.00005783,-0.00006702,0.00007 536,0.00000890,0.00000040,-0.00000040,-0.00000436,0.00000898,0.0000149 6,0.00002817,-0.00006831,0.00000343,-0.00000502,0.00000136,0.00000075, -0.00000447,0.00000382,-0.00000015,0.00000060,-0.00000280,0.00000077,0 .00000351,-0.00000068,-0.00000483,-0.00001238,0.00001876,0.00000179,-0 .00001008,-0.00000274,-0.00000036,0.00000155,0.00000109,0.00000171,0.0 0000210,-0.00000022,-0.00000405,-0.00000996,0.00000058,0.00000140,-0.0 0000216,0.00000555,0.00000051,0.00000061,-0.00000090,-0.00000116,0.000 00223,-0.00000035,0.00018594,-0.00000545,0.00004665,0.00000354,-0.0000 1170,-0.00000756,-0.00015471,-0.00012835,0.00010455,-0.00007202,0.0000 6376,0.00003245,0.00009033,-0.00008063,0.00000216,-0.00001598,0.000002 06,0.00000232,0.00013445,0.00001639,0.00006089,-0.00001625,-0.00000964 ,-0.00001972,-0.00001194,0.00000213,-0.00000048,0.00000413,0.00000379, -0.00000244,0.00000435,-0.00000029,0.00000194,-0.00003107,-0.00001812, -0.00000493,-0.00000700,0.00000765,-0.00001360,0.00000222,0.00000292,0 .00000482,0.00000209,-0.00000089,0.00000406,-0.00002360,0.00001244,-0. 00001327,-0.00001069,-0.00001078,-0.00000517,0.00000329,0.00000251,0.0 0000261,0.00000018,0.00000250,-0.00000139,-0.01167585,0.00690622,-0.02 131833,0.02067747,0.00314614,0.02435870,0.00148537,-0.00712840,-0.0004 3673,-0.09291395,-0.03662974,0.00169438,0.00221365,0.01042709,-0.01909 849,0.43835467,-0.00002779,-0.00000890,-0.00001532,0.00001238,-0.00001 725,0.00000256,-0.00000586,-0.00002067,-0.00000875,-0.00002144,-0.0000 0719,0.00000237,-0.00001513,0.00001028,0.00001183,-0.00034289,-0.00013 788,0.00027080,-0.00014347,-0.00005047,0.00028149,-0.00029862,-0.00053 366,0.00021578,0.00005743,-0.00022875,0.00013230,-0.00022605,-0.000352 08,0.00004983,-0.00010415,-0.00003582,-0.00018980,0.00145331,0.0008847 2,-0.00027107,0.00007163,0.00028175,-0.00020855,-0.00008416,-0.0000942 1,-0.00006569,-0.00013498,-0.00022385,0.00016842,-0.00007171,-0.000064 72,0.00001474,-0.00001439,-0.00000353,0.00001255,0.00007899,0.00003738 ,-0.00009727,-0.00001590,0.00000583,0.00002228,-0.00000180,-0.00000803 ,0.00001144,0.00000675,0.00000304,-0.00000551,-0.00000020,-0.00000010, -0.00000318,0.00000350,-0.00000755,0.00002037,-0.00001261,-0.00000093, 0.00000719,0.00000232,0.00000260,-0.00000174,0.00000216,-0.00000128,-0 .00000195,-0.00002527,-0.00001893,0.00002225,0.00000361,0.00000292,0.0 0001562,0.00000337,-0.00000156,-0.00000471,0.00000050,0.00000208,-0.00 000219,0.00023784,0.00017973,-0.00017795,-0.00020247,0.00015286,0.0000 5014,-0.00007165,-0.00002678,0.00002690,-0.00002167,-0.00008037,0.0000 6364,0.00000097,-0.00001427,0.00000589,0.00002459,0.00008074,-0.000048 08,0.00000823,-0.00001310,0.00000682,-0.00000166,-0.00000869,0.0000073 8,-0.00000119,0.00000008,-0.00000471,0.00000041,0.00000633,-0.00000218 ,-0.00000238,-0.00001110,0.00002091,0.00000068,-0.00001317,-0.00000146 ,-0.00000058,0.00000209,0.00000111,0.00000105,0.00000303,0.00000008,-0 .00000716,-0.00002961,0.00000427,0.00000504,-0.00000424,0.00001279,-0. 00000013,0.00000190,-0.00000205,-0.00000235,0.00000402,-0.00000056,0.0 0034936,0.00004755,0.00010155,0.00000624,-0.00001046,0.00000002,-0.000 08531,0.00015217,0.00021423,-0.00000177,0.00001846,0.00001195,-0.00002 597,0.00000374,-0.00001860,-0.00001036,-0.00000380,-0.00000400,0.00009 413,0.00000310,0.00003251,-0.00001082,-0.00000858,-0.00001094,-0.00000 805,0.00000146,-0.00000197,0.00000277,0.00000296,-0.00000134,0.0000038 6,0.00000069,0.00000150,-0.00002532,-0.00001384,-0.00000328,-0.0000049 8,0.00000631,-0.00001141,0.00000335,0.00000468,0.00000496,0.00000249,- 0.00000072,0.00000226,-0.00002109,0.00000828,-0.00000855,-0.00000763,- 0.00000835,-0.00000436,0.00000214,0.00000124,0.00000080,-0.00000025,0. 00000268,-0.00000161,0.00738733,-0.00130206,0.00323418,-0.01343281,-0. 02222649,0.02385510,-0.00659791,-0.00035492,0.00238593,-0.01357153,-0. 14620723,0.12563510,-0.00130421,0.00732542,-0.01148256,0.26453762,0.49 352302,0.00002941,0.00003560,-0.00000074,-0.00001460,-0.00000113,-0.00 000345,0.00001135,0.00001207,0.00001747,0.00001298,0.00000802,-0.00000 211,0.00001075,-0.00001971,0.00000139,0.00053893,0.00022919,-0.0002694 9,0.00012386,0.00015434,-0.00023177,-0.00014956,0.00012267,-0.00000493 ,0.00004446,0.00026576,-0.00018424,0.00020668,0.00030911,-0.00008210,- 0.00014517,0.00006609,0.00006055,-0.00084998,-0.00034828,-0.00219592,0 .00020070,-0.00018843,0.00031837,0.00023213,0.00011383,0.00009824,0.00 013568,0.00008763,-0.00021493,0.00008902,-0.00006011,0.00013109,0.0000 3067,0.00000016,0.00000875,-0.00017362,-0.00003969,0.00004289,0.000015 58,-0.00000765,-0.00002233,0.00000197,0.00000992,-0.00000929,-0.000005 51,-0.00000128,0.00000448,0.00000043,0.00000044,0.00000118,-0.00000784 ,0.00000003,0.00000408,0.00000487,0.00000249,-0.00000610,-0.00000106,- 0.00000064,0.00000125,-0.00000010,0.00000046,0.00000179,0.00002955,0.0 0002436,-0.00003262,-0.00000428,-0.00000713,-0.00001824,-0.00000014,0. 00000125,0.00000223,-0.00000153,-0.00000159,0.00000147,-0.00005026,0.0 0000277,0.00021822,-0.00031850,0.00027089,0.00011965,0.00030811,0.0003 5474,-0.00027917,0.00019492,0.00005130,0.00002711,0.00000485,0.0000228 7,0.00001345,0.00000946,-0.00014362,-0.00001645,-0.00001240,0.00002553 ,-0.00001482,0.00000887,0.00000944,-0.00000844,0.00000023,-0.00000015, 0.00000361,0.00000036,-0.00000452,0.00000223,-0.00000184,-0.00000161,- 0.00000541,0.00000189,0.00000865,-0.00000196,0.00000106,-0.00000110,0. 00000070,0.00000033,-0.00000278,0.00000033,0.00000813,0.00003615,-0.00 000511,-0.00000646,0.00000495,-0.00001480,0.00000096,-0.00000246,0.000 00169,0.00000270,-0.00000325,-0.00000031,-0.00005306,-0.00009574,0.000 02833,-0.00000173,0.00000869,-0.00000948,0.00005037,-0.00018849,-0.000 12826,-0.00012774,0.00004467,0.00001455,0.00004034,-0.00003759,-0.0000 0192,-0.00000201,0.00000418,0.00000464,0.00005798,0.00003563,0.0000267 2,-0.00000684,-0.00000355,-0.00001121,-0.00000594,0.00000072,0.0000011 8,0.00000096,0.00000237,-0.00000079,0.00000155,-0.00000096,0.00000123, -0.00001471,-0.00000606,-0.00000259,-0.00000310,0.00000284,-0.00000624 ,-0.00000059,-0.00000073,0.00000010,0.00000072,0.00000078,0.00000244,- 0.00000450,0.00000536,-0.00000420,-0.00000449,-0.00000338,-0.00000111, 0.00000054,0.00000019,0.00000219,0.00000130,-0.00000006,-0.00000100,-0 .02179902,0.00304059,-0.05434168,0.05221318,0.05589647,0.01073044,-0.0 0157503,0.00122975,0.00302905,-0.03898157,0.08049902,-0.28122172,0.001 87677,0.01194372,-0.01474931,0.12683553,-0.12510234,0.60071499,-0.0000 0553,-0.00000348,-0.00000591,-0.00000205,-0.00000728,0.00000333,0.0000 0348,-0.00000395,-0.00000048,-0.00000680,-0.00000142,0.00000093,-0.000 00488,0.00000092,0.00000598,-0.00008850,-0.00011791,0.00010944,-0.0000 3055,-0.00001923,0.00005827,0.00003222,-0.00001740,-0.00002500,0.00000 086,-0.00002236,0.00001811,-0.00002930,-0.00008316,0.00000989,-0.00005 303,0.00001670,-0.00003950,-0.00035433,0.00059371,0.00015318,0.0000127 8,0.00005900,0.00000475,0.00001118,-0.00004048,-0.00002001,0.00002182, -0.00002327,-0.00001864,-0.00000911,-0.00000344,0.00001038,-0.00000152 ,-0.00000143,0.00000388,0.00000898,0.00001254,-0.00002201,-0.00000294, 0.00000143,0.00000369,-0.00000050,-0.00000139,0.00000308,0.00000172,0. 00000107,-0.00000142,-0.00000041,-0.00000004,-0.00000082,0.00000079,-0 .00000246,0.00000653,-0.00000365,-0.00000013,0.00000205,0.00000071,0.0 0000083,-0.00000060,0.00000071,-0.00000031,-0.00000060,-0.00000460,-0. 00000456,0.00000419,0.00000074,0.00000013,0.00000393,0.00000046,-0.000 00007,-0.00000093,-0.00000007,0.00000077,-0.00000069,0.00000484,0.0000 1946,-0.00003796,-0.00000791,-0.00000508,-0.00001380,-0.00000393,-0.00 000028,0.00001566,0.00000733,-0.00001345,-0.00000919,-0.00000021,-0.00 000265,-0.00000043,0.00000223,0.00002299,-0.00000307,0.00000158,-0.000 00301,0.00000227,-0.00000009,-0.00000229,0.00000176,0.,-0.00000009,-0. 00000123,-0.00000010,0.00000168,-0.00000122,0.00000040,-0.00000077,0.0 0000163,-0.00000014,-0.00000220,0.00000077,-0.00000026,0.00000091,0.00 000008,-0.00000010,0.00000071,-0.00000010,-0.00000086,-0.00000565,0.00 000132,0.00000077,-0.00000152,0.00000267,-0.00000044,0.00000078,-0.000 00039,-0.00000026,0.00000054,-0.00000049,0.00008133,0.00001665,0.00002 326,0.00000174,-0.00000548,-0.00000266,-0.00005768,-0.00000737,0.00005 016,-0.00001869,0.00001521,-0.00000836,0.00002499,-0.00003400,0.000002 07,-0.00000371,0.00000215,-0.00000011,0.00004648,0.00000371,0.00002029 ,-0.00000553,-0.00000334,-0.00000613,-0.00000434,0.00000043,-0.0000008 0,0.00000123,0.00000134,-0.00000043,0.00000209,-0.00000021,0.00000065, -0.00001028,-0.00000479,-0.00000206,-0.00000324,0.00000197,-0.00000478 ,0.00000177,0.00000041,0.00000182,0.00000082,0.00000033,0.00000196,-0. 00000844,0.00000389,-0.00000446,-0.00000418,-0.00000361,-0.00000204,0. 00000085,0.00000081,0.00000118,0.00000049,0.00000083,-0.00000041,-0.00 089955,0.00114004,-0.00004676,0.00476593,-0.00244608,-0.00173276,0.000 11966,0.00006048,-0.00019439,0.00306292,0.00189030,-0.00235766,-0.0014 7047,0.00192662,0.00149378,-0.15100704,-0.13892397,0.02326199,0.153812 07,-0.00000802,-0.00000069,-0.00000806,0.00000186,-0.00000748,0.000002 97,0.00000241,-0.00000617,-0.00000274,-0.00000774,-0.00000080,0.000002 10,-0.00000815,0.00000088,0.00000393,-0.00003800,0.00006561,-0.0000065 9,-0.00001528,-0.00001374,0.00003411,-0.00006010,-0.00014849,0.0000684 2,-0.00001832,-0.00006497,0.00005109,-0.00007745,-0.00012751,-0.000008 20,-0.00004460,-0.00001231,-0.00005907,0.00059881,-0.00022288,-0.00029 069,0.00003371,0.00002893,-0.00005121,-0.00001459,-0.00003815,-0.00001 941,0.00002176,-0.00000515,-0.00000387,-0.00000724,0.00001635,-0.00000 427,-0.00000175,-0.00000122,0.00000157,0.00001542,0.00000740,-0.000025 26,-0.00000284,0.00000069,0.00000415,-0.00000102,-0.00000129,0.0000030 7,0.00000189,0.00000087,-0.00000156,-0.00000050,0.00000028,-0.00000099 ,0.00000030,-0.00000130,0.00000468,-0.00000282,-0.00000033,0.00000216, 0.00000098,0.00000008,-0.00000066,0.00000064,-0.00000025,-0.00000058,- 0.00000253,-0.00000299,0.00000440,-0.00000041,-0.00000038,0.00000391,- 0.00000038,0.00000031,-0.00000172,0.00000050,0.00000018,-0.00000093,0. 00007789,0.00004426,-0.00000210,-0.00007718,0.00000962,-0.00000348,-0. 00002861,0.00003787,0.00000515,0.00000760,0.00000002,-0.00000329,-0.00 000031,-0.00000387,0.00000333,0.00000680,0.00002721,-0.00002717,0.0000 0386,-0.00000435,0.00000299,-0.00000111,-0.00000373,0.00000316,0.00000 018,0.00000017,-0.00000187,-0.00000028,0.00000195,-0.00000156,-0.00000 145,-0.00000523,0.00000956,0.00000047,-0.00000625,-0.00000054,-0.00000 058,0.00000130,0.00000008,0.00000086,0.00000142,-0.00000038,-0.0000030 8,-0.00000791,0.00000074,0.00000099,-0.00000258,0.00000465,-0.00000016 ,0.00000106,-0.00000089,-0.00000038,0.00000137,-0.00000065,0.00010115, 0.00001008,0.00001922,0.00000288,-0.00000175,-0.00000161,-0.00002956,0 .00004562,0.00007734,0.00000816,0.00001803,0.00001289,-0.00000541,0.00 000455,-0.00000601,-0.00000391,-0.00000050,-0.00000171,0.00003890,0.00 000313,0.00001197,-0.00000391,-0.00000154,-0.00000491,-0.00000355,0.00 000025,-0.00000094,0.00000133,0.00000087,0.00000006,0.00000153,-0.0000 0079,0.00000071,-0.00000993,-0.00000336,-0.00000065,-0.00000248,0.0000 0200,-0.00000420,0.00000133,-0.00000004,0.00000114,0.00000099,-0.00000 026,0.00000116,-0.00000720,0.00000391,-0.00000286,-0.00000354,-0.00000 319,-0.00000197,0.00000113,0.00000032,0.00000033,0.00000019,0.00000067 ,-0.00000024,0.00111813,-0.00044538,-0.00038604,-0.00187588,0.00308543 ,0.00490566,-0.00066098,-0.00060219,0.00004001,-0.01006468,-0.00793639 ,-0.00108210,0.00227484,-0.00087961,-0.00105220,-0.13899113,-0.2125770 2,0.04064010,0.15382558,0.22096761,0.00000772,0.00000435,0.00000113,-0 .00000527,-0.00000043,-0.00000021,0.00000208,0.00000079,0.00000396,0.0 0000327,0.00000153,-0.00000074,0.00000245,-0.00000363,0.00000060,0.000 04702,0.00003402,-0.00002342,0.00001406,0.00001881,-0.00002948,-0.0000 3586,0.00000694,0.00006555,0.00001532,0.00002196,-0.00002256,0.0000465 7,-0.00005158,0.00003601,-0.00001403,0.00001286,0.00000472,0.00016540, -0.00030412,-0.00014173,-0.00001656,-0.00003227,0.00000679,-0.00000278 ,0.00003283,0.00001614,-0.00001168,0.00001634,-0.00000766,0.00000258,- 0.00000372,0.00000512,0.00000124,0.00000122,-0.00000147,-0.00000870,-0 .00000610,0.00001355,0.00000107,-0.00000095,-0.00000265,0.00000053,0.0 0000115,-0.00000161,-0.00000070,-0.00000044,0.00000049,0.00000036,-0.0 0000032,0.00000079,-0.00000063,0.00000115,-0.00000331,0.00000209,0.000 00014,-0.00000114,-0.00000033,-0.00000048,0.00000037,-0.00000019,0.000 00018,0.00000027,0.00000198,0.00000283,-0.00000268,-0.00000010,-0.0000 0002,-0.00000229,-0.00000021,0.00000011,0.00000128,0.00000022,-0.00000 043,0.00000050,-0.00001145,-0.00003263,0.00003584,0.00001567,0.0000098 7,0.00001664,0.00001141,-0.00000797,-0.00002930,-0.00000102,-0.0000054 9,0.00001905,0.00000112,0.00000192,0.00000056,-0.00000073,-0.00002238, 0.00000460,-0.00000179,0.00000259,-0.00000160,0.00000102,0.00000154,-0 .00000117,-0.00000021,-0.00000023,0.00000074,0.00000013,-0.00000052,0. 00000035,-0.00000009,0.00000082,-0.00000205,0.00000007,0.00000211,-0.0 0000027,0.00000004,-0.00000023,0.00000006,0.00000026,-0.00000071,0.000 00006,0.00000116,0.00000463,-0.00000169,-0.00000073,0.00000146,-0.0000 0214,0.00000058,-0.00000066,0.00000045,0.00000018,-0.00000045,0.000000 95,0.00004261,0.00002346,0.00000451,-0.00000208,0.00000101,-0.00000323 ,-0.00002189,0.00000879,0.00004351,0.00000285,0.00001282,-0.00000071,0 .00002465,0.00000052,0.00001064,-0.00000115,-0.00000110,0.00000139,0.0 0000969,-0.00000077,0.00000732,-0.00000121,-0.00000013,-0.00000190,-0. 00000094,0.00000008,0.00000016,0.00000014,0.00000034,-0.00000040,0.000 00064,-0.00000038,0.00000013,-0.00000143,-0.00000088,-0.00000017,-0.00 000075,0.00000011,-0.00000079,0.00000121,0.00000028,0.00000119,0.00000 038,-0.00000005,0.00000043,-0.00000228,0.00000099,-0.00000152,-0.00000 075,-0.00000105,-0.00000031,0.00000018,0.00000006,0.00000030,0.0000001 1,0.00000007,-0.00000017,-0.00005447,-0.00042139,-0.00130121,-0.002601 90,0.00387779,-0.00416986,0.00103757,0.00137587,-0.00028410,0.01875093 ,0.02213433,-0.00000785,0.00090822,-0.00169688,0.00084742,0.02332411,0 .04066245,-0.06320762,-0.02310193,-0.04579294,0.06186591,-0.00003360,- 0.00000223,0.00000833,0.00000292,0.00000246,0.00001404,0.00000408,-0.0 0000667,-0.00000712,-0.00001179,-0.00000005,0.00000262,-0.00002186,0.0 0000513,0.00000138,0.00015046,0.00068875,-0.00003050,0.00000186,-0.000 06443,-0.00004943,-0.00044145,-0.00084508,0.00065390,-0.00005967,-0.00 033121,0.00021631,-0.00026623,-0.00066807,0.00014615,0.00007518,-0.000 07561,-0.00015104,0.00414396,-0.00155174,-0.00150020,-0.00008424,-0.00 019019,-0.00014822,-0.00025047,0.00003973,-0.00003988,-0.00008930,0.00 003259,0.00019105,0.00000722,0.00009876,-0.00013296,-0.00002308,0.0000 0181,-0.00001329,0.00008193,-0.00001743,0.00001309,-0.00000455,0.00000 166,0.00001022,-0.00000169,-0.00000242,0.00000313,0.00000255,0.0000009 4,-0.00000332,-0.00000033,-0.00000030,-0.00000096,0.00000298,0.0000040 2,-0.00001305,0.00000256,-0.00000181,0.00000192,-0.00000073,-0.0000001 1,-0.00000008,0.00000068,-0.00000035,-0.00000111,-0.00000630,-0.000005 12,0.00000570,0.00000053,0.00000219,0.00000363,-0.00000001,-0.00000058 ,-0.00000057,0.00000096,0.00000082,0.00000039,0.00029270,-0.00001735,- 0.00015192,0.00013713,-0.00012866,-0.00006400,-0.00026576,-0.00023298, 0.00026889,-0.00019730,-0.00005538,-0.00000739,-0.00000303,-0.00002110 ,-0.00000405,0.00000932,0.00011872,-0.00001574,0.00001445,-0.00002403, 0.00001247,-0.00000946,-0.00000870,0.00000854,0.00000026,0.00000025,-0 .00000308,-0.00000030,0.00000439,-0.00000269,0.00000242,-0.00000667,0. 00001822,-0.00000088,-0.00001353,-0.00000017,-0.00000235,0.00000186,-0 .00000106,-0.00000032,0.00000360,0.00000026,-0.00000911,-0.00003736,0. 00000504,0.00000664,-0.00000524,0.00001576,-0.00000095,0.00000292,-0.0 0000220,-0.00000234,0.00000392,-0.00000080,0.00035584,0.00016738,0.000 02342,-0.00000105,-0.00000662,-0.00000344,-0.00016319,0.00027775,0.000 38265,0.00013923,-0.00000910,0.00000855,0.00000535,0.00008185,0.000043 88,0.00000216,0.00000423,-0.00001180,-0.00000785,-0.00003437,-0.000011 49,0.00000334,0.00000173,0.00000487,0.00000107,0.00000020,-0.00000209, -0.00000029,-0.00000023,-0.00000003,0.00000096,-0.00000083,-0.00000075 ,0.00000163,0.00000510,0.00000447,-0.00000130,-0.00000100,-0.00000036, 0.00000255,0.00000135,0.00000063,0.00000169,-0.00000053,-0.00000049,-0 .00000793,0.00000073,0.00000083,0.00000037,-0.00000205,-0.00000120,0.0 0000011,-0.00000109,-0.00000229,-0.00000111,0.,-0.00000032,0.02249713, -0.01265003,0.04792948,-0.03729184,-0.02689894,-0.01299572,-0.00125031 ,-0.00010497,-0.00007597,0.01759693,0.03636015,-0.04163197,0.00489741, -0.00302677,-0.00052318,-0.18501569,-0.08187564,-0.09675396,-0.0081917 6,-0.00386984,-0.01448014,0.41268536,-0.00002379,-0.00005297,-0.000008 89,0.00001698,-0.00000289,-0.00000030,-0.00001321,-0.00001161,-0.00002 158,-0.00001403,-0.00001390,0.00000128,-0.00000360,0.00002728,0.000002 87,-0.00129842,-0.00109647,0.00084006,-0.00015090,-0.00019888,0.000339 23,0.00045751,0.00010932,-0.00018881,-0.00000519,-0.00009352,0.0000605 2,-0.00010270,0.00019407,0.00001175,0.00012407,-0.00005266,-0.00002085 ,-0.00047121,0.00366944,0.00355066,-0.00024118,0.00042003,-0.00019843, -0.00026574,-0.00039795,-0.00017344,-0.00009620,-0.00015542,0.00035964 ,-0.00011294,0.00009475,-0.00011425,-0.00002830,-0.00000381,0.00000186 ,0.00017377,0.00008176,-0.00005027,-0.00001803,0.00001287,0.00002292,- 0.00000278,-0.00001222,0.00001281,0.00000639,0.00000118,-0.00000505,-0 .00000064,0.00000058,-0.00000210,0.00001206,-0.00000593,0.00000854,-0. 00001255,-0.00000210,0.00000875,0.00000196,0.00000203,-0.00000149,-0.0 0000016,-0.00000093,-0.00000249,-0.00003925,-0.00003520,0.00004254,0.0 0000584,0.00000841,0.00002592,0.00000105,-0.00000127,-0.00000477,0.000 00139,0.00000228,-0.00000264,-0.00012974,0.00001291,-0.00016061,0.0002 5357,-0.00022990,-0.00006139,-0.00015609,-0.00021032,0.00024702,-0.000 09565,-0.00002811,-0.00004040,-0.00000317,-0.00001797,-0.00001238,-0.0 0001364,0.00009375,0.00003543,0.00000722,-0.00001703,0.00001166,-0.000 00391,-0.00000677,0.00000523,-0.00000026,-0.00000013,-0.00000397,0.000 00040,0.00000461,-0.00000203,0.00000276,0.00000609,-0.00000219,-0.0000 0184,-0.00000416,0.00000288,-0.00000132,0.00000080,-0.00000070,-0.0000 0052,0.00000132,-0.00000007,-0.00000565,-0.00002279,0.00000435,0.00000 412,-0.00000339,0.00000921,-0.00000076,0.00000174,-0.00000089,-0.00000 175,0.00000130,-0.00000076,-0.00007870,-0.00001007,-0.00004204,0.00000 653,-0.00001128,0.00001347,-0.00004869,0.00006296,0.00001026,0.0000618 0,-0.00007074,-0.00002921,-0.00003584,0.00001374,-0.00004222,-0.000000 86,-0.00000725,-0.00000233,-0.00005786,-0.00002490,-0.00003575,0.00000 716,-0.00000131,0.00001266,0.00000641,-0.00000016,-0.00000102,-0.00000 199,-0.00000190,0.00000118,-0.00000316,0.00000266,-0.00000182,0.000013 35,0.00000401,0.00000002,0.00000307,-0.00000241,0.00000630,-0.00000018 ,-0.00000128,-0.00000348,-0.00000215,0.00000141,-0.00000211,0.00000621 ,-0.00000640,0.00000543,0.00000485,0.00000422,0.00000152,-0.00000084,0 .00000141,-0.00000162,-0.00000111,-0.00000088,0.00000204,0.00181457,-0 .01956257,0.05339465,-0.02583581,-0.02793606,-0.01514915,-0.00010829,- 0.00075812,-0.00090080,0.02076482,0.03804537,-0.01613721,-0.00254526,0 .00192362,0.00562150,-0.05887040,-0.11857006,-0.01124930,-0.01578343,- 0.00415370,-0.01872788,0.22941645,0.46665159,0.00003114,0.00000519,-0. 00000312,-0.00004763,-0.00002478,0.,0.00002039,-0.00000262,0.00002373, 0.00000563,0.00000424,-0.00000519,0.00001369,-0.00001291,0.00001558,-0 .00008655,-0.00027313,0.00045816,-0.00005574,-0.00004258,0.00005768,0. 00103370,0.00110872,-0.00025504,0.00003868,0.00017846,-0.00017857,-0.0 0025517,-0.00103074,0.00030792,-0.00020068,0.00017597,-0.00001205,-0.0 0315150,0.00235161,-0.00294782,-0.00006773,0.00007233,0.00001188,-0.00 000198,0.00008975,-0.00002067,-0.00003448,-0.00008278,0.00005547,-0.00 002908,-0.00007960,-0.00003556,-0.00000835,0.00000266,-0.00000945,0.00 002385,-0.00000902,0.00000687,-0.00000318,0.00000031,0.00000481,0.0000 0053,-0.00000252,0.00000055,-0.00000118,-0.00000032,-0.00000043,0.0000 0116,-0.00000011,0.00000089,-0.00000012,0.00000182,-0.00000490,0.00000 119,-0.00000086,0.00000055,-0.00000042,-0.00000074,-0.00000010,0.00000 006,0.00000046,-0.00000027,-0.00000420,-0.00000078,0.00000098,0.000000 71,0.00000120,0.00000022,0.00000082,-0.00000022,0.00000115,0.00000054, 0.00000031,0.00000051,-0.00037766,0.00008565,0.00010110,0.00033437,-0. 00004964,0.00001385,-0.00003081,-0.00008686,-0.00002086,-0.00006004,0. 00005949,0.00003213,0.00000066,0.00000534,-0.00001725,-0.00006260,-0.0 0006493,0.00003057,-0.00001077,0.00000288,0.00000161,0.00000450,0.0000 0459,-0.00000383,-0.00000012,-0.00000096,0.00000144,0.00000192,-0.0000 0015,-0.00000032,0.00000320,0.00000720,-0.00002028,-0.00000103,0.00001 161,0.00000277,0.00000029,0.00000025,0.00000082,-0.00000056,-0.0000024 2,0.00000001,0.00000945,0.00003101,-0.00000856,-0.00000529,0.00000453, -0.00001359,0.00000226,-0.00000208,0.00000211,0.00000084,-0.00000275,0 .00000178,0.00040240,0.00017150,0.00006619,-0.00000799,-0.00001296,-0. 00001984,-0.00031283,-0.00007677,0.00036351,-0.00003072,0.00009792,-0. 00003998,0.00028040,-0.00009437,0.00011420,-0.00001202,-0.00000163,0.0 0001337,0.00015626,0.00000521,0.00009534,-0.00001940,-0.00000954,-0.00 002385,-0.00001438,0.00000127,-0.00000064,0.00000335,0.00000521,-0.000 00415,0.00000833,-0.00000168,0.00000217,-0.00002992,-0.00001882,-0.000 00904,-0.00001160,0.00000497,-0.00001482,0.00001168,0.00000346,0.00001 340,0.00000365,-0.00000001,0.00000700,-0.00002896,0.00001290,-0.000019 91,-0.00001257,-0.00001301,-0.00000577,0.00000304,0.00000282,0.0000052 9,0.00000207,0.00000270,-0.00000147,0.02306156,0.02481221,0.00766874,- 0.01292362,-0.01543234,-0.00536334,-0.00002654,-0.00078166,0.00034121, -0.01418213,0.01430658,-0.04657004,-0.00141824,0.00461457,-0.00319315, -0.13725696,-0.05606207,-0.22697387,0.00669630,0.00451452,0.00757192,0 .13954489,-0.14289747,0.64917831,-0.00000886,-0.00000353,-0.00000662,0 .00000477,-0.00000289,0.00000213,0.00000009,-0.00000441,-0.00000419,-0 .00000772,-0.00000207,0.00000105,-0.00000726,0.00000354,0.00000283,-0. 00006639,-0.00010949,0.00003779,-0.00001024,0.00001019,0.00005058,-0.0 0017728,-0.00033996,0.00010446,0.00001372,-0.00009219,0.00004878,-0.00 003482,-0.00001980,-0.00001312,-0.00001129,-0.00002666,-0.00006736,0.0 0060676,0.00013050,0.00049064,0.00002812,0.00006131,-0.00002220,0.0000 1546,-0.00003930,-0.00002770,0.00000135,-0.00000794,0.00000229,-0.0000 3168,0.00000675,0.00003194,-0.00000285,-0.00000179,0.00000386,0.000008 09,0.00001220,-0.00001895,-0.00000288,0.00000095,0.00000307,-0.0000005 7,-0.00000079,0.00000264,0.00000206,0.00000080,-0.00000142,-0.00000066 ,-0.00000014,-0.00000076,0.00000038,-0.00000171,0.00000537,-0.00000290 ,-0.00000006,0.00000148,0.00000066,0.00000088,-0.00000014,0.00000059,- 0.00000064,-0.00000039,-0.00000522,-0.00000356,0.00000452,0.00000082,0 .00000022,0.00000316,0.00000047,-0.00000031,-0.00000092,0.00000008,0.0 0000040,-0.00000073,0.00009111,0.00000186,-0.00007187,-0.00010852,0.00 001907,0.00003212,-0.00000683,0.00001135,-0.00000013,-0.00000060,-0.00 002968,0.00001312,0.00000041,-0.00000478,0.00000258,0.00001743,0.00003 028,-0.00000384,0.00000380,-0.00000387,0.00000167,-0.00000088,-0.00000 272,0.00000238,-0.00000033,0.00000019,-0.00000126,-0.00000013,0.000001 86,-0.00000073,-0.00000071,-0.00000169,0.00000588,0.00000004,-0.000004 34,-0.00000013,-0.00000027,0.00000066,-0.00000019,-0.00000007,0.000000 97,-0.00000007,-0.00000376,-0.00001344,0.00000250,0.00000260,-0.000001 69,0.00000571,-0.00000030,0.00000074,-0.00000061,-0.00000079,0.0000013 8,-0.00000003,0.00007415,-0.00000751,0.00003647,0.00000239,-0.00000305 ,0.00000054,0.00002314,0.00006710,0.00005879,0.00000879,-0.00000482,0. 00000961,-0.00004899,0.00002095,-0.00004258,-0.00000404,-0.00000524,-0 .00000029,0.00002235,-0.00000242,0.00000759,-0.00000299,-0.00000360,-0 .00000277,-0.00000180,0.00000036,-0.00000036,0.00000099,0.00000104,-0. 00000050,0.00000045,0.00000108,0.00000092,-0.00000633,-0.00000795,-0.0 0000255,-0.00000071,0.00000282,-0.00000265,0.00000012,0.00000319,0.000 00184,0.00000005,-0.00000021,0.00000027,-0.00000560,0.00000197,-0.0000 0354,-0.00000188,-0.00000203,-0.00000094,0.00000046,0.00000077,0.00000 064,0.00000027,0.00000138,-0.00000020,0.00113810,-0.00658256,-0.000908 08,-0.00147215,-0.00014846,-0.00018185,-0.00059457,0.00075411,0.000436 88,0.00127816,-0.00508915,-0.00476540,0.00014305,0.00050953,-0.0012163 8,0.00295536,0.01100025,-0.01838421,-0.00128155,0.00221967,0.00188883, -0.04796825,-0.00543114,-0.01270456,0.04271596,-0.00001483,-0.00000733 ,-0.00001520,0.00000990,-0.00001023,0.00000453,-0.00000291,-0.00001375 ,-0.00000818,-0.00001304,-0.00000502,0.00000269,-0.00001253,0.00000710 ,0.00000820,-0.00038029,-0.00025674,0.00020977,-0.00008157,-0.00001344 ,0.00014459,-0.00026472,-0.00034479,0.00013444,0.00001853,-0.00011221, 0.00008770,-0.00009597,-0.00005844,-0.00006978,-0.00008811,-0.00001538 ,-0.00011484,0.00102293,0.00066357,0.00067414,0.00000724,0.00016115,-0 .00011439,0.00001922,-0.00014176,-0.00005163,0.00001908,-0.00002098,-0 .00000954,-0.00002925,-0.00000087,0.00003740,-0.00000302,-0.00000187,0 .00000900,0.00004219,0.00003540,-0.00004271,-0.00000748,0.00000414,0.0 0000823,-0.00000116,-0.00000319,0.00000669,0.00000411,0.00000131,-0.00 000355,-0.00000037,-0.00000018,-0.00000161,0.00000297,-0.00000445,0.00 001117,-0.00000729,-0.00000050,0.00000454,0.00000192,0.00000086,-0.000 00092,0.00000083,-0.00000085,-0.00000145,-0.00001395,-0.00001175,0.000 01484,0.00000180,0.00000176,0.00001043,0.00000027,0.,-0.00000235,0.000 00104,0.00000051,-0.00000176,0.00015058,0.00006493,-0.00005710,-0.0001 1254,0.00006075,-0.00001542,-0.00002165,0.00000039,0.00000280,0.000022 07,-0.00005516,0.00002028,-0.00000032,-0.00000791,0.00000639,0.0000191 0,0.00004799,-0.00003573,0.00000525,-0.00000750,0.00000437,-0.00000072 ,-0.00000551,0.00000448,-0.00000024,-0.00000009,-0.00000350,0.00000013 ,0.00000424,-0.00000178,-0.00000038,-0.00000780,0.00001382,0.00000055, -0.00000884,-0.00000082,-0.00000147,0.00000169,0.00000019,0.00000090,0 .00000210,0.00000008,-0.00000417,-0.00001718,0.00000306,0.00000229,-0. 00000293,0.00000808,-0.00000057,0.00000151,-0.00000121,-0.00000100,0.0 0000186,-0.00000087,0.00014970,-0.00000359,0.00004183,0.00000530,-0.00 000615,0.00000234,-0.00008497,0.00003058,0.00008027,-0.00000609,0.0000 1656,0.00001231,-0.00000615,-0.00003553,-0.00001615,-0.00000890,0.0000 0010,-0.00000408,0.00006244,0.00000290,0.00002080,-0.00000644,-0.00000 387,-0.00000792,-0.00000527,0.00000104,-0.00000101,0.00000235,0.000001 81,-0.00000124,0.00000165,-0.00000011,0.00000128,-0.00001783,-0.000008 79,-0.00000120,-0.00000258,0.00000515,-0.00000782,-0.00000117,0.000003 56,0.00000232,0.00000167,-0.00000235,0.00000026,-0.00001338,0.00000654 ,-0.00000565,-0.00000504,-0.00000543,-0.00000275,0.00000199,0.00000038 ,-0.00000015,-0.00000019,0.00000187,-0.00000068,-0.00717812,-0.0009930 1,0.00164032,-0.00010103,-0.00075357,-0.00103539,0.00077037,-0.0005392 4,-0.00018429,-0.00455768,0.00336328,-0.00013221,-0.00019786,0.0003525 2,-0.00056057,-0.00120860,0.00707100,-0.01018679,0.00252493,-0.0010589 5,-0.00069576,-0.00511351,-0.11026241,0.11871717,0.00946994,0.11101613 ,0.00001171,0.00000433,0.00001070,-0.00000320,0.00000864,-0.00000355,- 0.00000154,0.00000847,0.00000472,0.00001153,0.00000280,-0.00000163,0.0 0001028,-0.00000433,-0.00000596,0.00012015,0.00012332,-0.00011898,0.00 003476,0.00001309,-0.00007965,0.00012158,0.00026888,-0.00011398,0.0000 0252,0.00009900,-0.00005791,0.00010601,0.00012911,0.00003074,0.0000608 4,0.00001260,0.00008913,-0.00068185,-0.00060006,0.00009328,-0.00004157 ,-0.00009744,0.00003769,-0.00001650,0.00006260,0.00003862,-0.00002850, 0.00002105,0.00000935,0.00002868,-0.00000439,-0.00002424,0.00000147,0. 00000276,-0.00000560,-0.00001690,-0.00001764,0.00003515,0.00000414,-0. 00000155,-0.00000571,0.00000103,0.00000185,-0.00000471,-0.00000275,-0. 00000108,0.00000242,0.00000112,-0.00000039,0.00000137,-0.00000051,0.00 000299,-0.00000872,0.00000501,0.00000019,-0.00000304,-0.00000133,-0.00 000101,0.00000050,-0.00000071,0.00000093,0.00000098,0.00000566,0.00000 588,-0.00000672,-0.00000041,0.00000013,-0.00000549,0.00000048,-0.00000 046,0.00000176,-0.00000057,-0.00000044,0.00000141,-0.00010583,-0.00004 503,0.00005578,0.00010393,-0.00002377,-0.00001118,0.00001958,-0.000032 83,-0.00000451,-0.00000515,0.00002319,-0.00000719,0.00000007,0.0000049 2,-0.00000410,-0.00001360,-0.00004127,0.00002139,-0.00000370,0.0000064 7,-0.00000337,0.00000086,0.00000404,-0.00000356,-0.00000015,-0.0000002 6,0.00000242,-0.00000022,-0.00000302,0.00000138,0.00000042,0.00000469, -0.00000929,-0.00000022,0.00000679,0.00000007,0.00000092,-0.00000122,0 .00000021,-0.00000015,-0.00000170,-0.00000004,0.00000368,0.00001295,-0 .00000314,-0.00000206,0.00000261,-0.00000607,0.00000060,-0.00000142,0. 00000069,0.00000030,-0.00000096,0.00000129,-0.00013183,0.00000111,-0.0 0004040,-0.00000367,0.00000584,0.00000043,0.00002800,-0.00005290,-0.00 009082,0.00000201,-0.00001166,-0.00001375,0.00002033,0.00000106,0.0000 2877,0.00000635,0.00000163,0.00000065,-0.00005353,-0.00000333,-0.00001 906,0.00000588,0.00000529,0.00000633,0.00000477,-0.00000062,0.00000108 ,-0.00000168,-0.00000201,0.00000085,-0.00000199,-0.00000048,-0.0000012 2,0.00001418,0.00000902,0.00000329,0.00000365,-0.00000359,0.00000617,- 0.00000188,-0.00000236,-0.00000270,-0.00000116,0.00000009,-0.00000161, 0.00001091,-0.00000466,0.00000530,0.00000449,0.00000433,0.00000222,-0. 00000140,-0.00000099,-0.00000083,-0.00000041,-0.00000142,0.00000045,-0 .00039126,0.00246833,0.00265936,0.00004060,-0.00090199,0.00038251,0.00 044262,-0.00021158,-0.00030571,-0.00566838,-0.00110775,-0.00051216,0.0 0007340,0.00079666,-0.00103895,0.00258688,0.01312665,-0.01536237,0.001 31593,-0.00133114,0.00058085,-0.01273763,0.11852002,-0.26683265,0.0159 5420,-0.12989011,0.28231117,-0.00006712,-0.00005257,-0.00003130,0.0000 6591,-0.00000974,-0.00000053,-0.00002744,-0.00004026,-0.00004674,-0.00 004047,-0.00002301,0.00001109,-0.00003389,0.00004508,0.00000128,-0.002 21619,-0.00139772,0.00066234,-0.00031453,-0.00000700,0.00069404,-0.002 41498,-0.00198224,0.00072103,0.00012003,-0.00039450,0.00035214,-0.0003 6361,-0.00001459,0.00031926,-0.00012022,-0.00016358,-0.00014080,0.0051 3047,-0.00494150,0.01176717,-0.00008132,0.00064808,-0.00034029,0.00008 700,-0.00049875,-0.00010992,0.00008530,0.00010527,-0.00019796,-0.00013 004,-0.00010158,0.00019608,0.00000355,-0.00000542,0.00003726,0.0001392 3,0.00014330,-0.00016228,-0.00002810,0.00001799,0.00002790,-0.00000283 ,-0.00001290,0.00002330,0.00001470,0.00000340,-0.00001047,-0.00000109, -0.00000191,-0.00000527,0.00001258,-0.00001688,0.00004508,-0.00002817, -0.00000107,0.00001575,0.00000653,0.00000332,-0.00000383,0.00000239,-0 .00000198,-0.00000463,-0.00005704,-0.00004161,0.00006084,0.00000823,0. 00000682,0.00003994,0.00000249,-0.00000141,-0.00000670,0.00000317,0.00 000131,-0.00000649,0.00082289,0.00010790,-0.00027235,-0.00076973,0.000 38937,-0.00010855,0.00015592,0.00001011,-0.00011437,0.00025987,-0.0002 6739,0.00012934,0.00000339,-0.00002117,0.00002509,0.00013854,0.0001491 7,-0.00012979,0.00001707,-0.00000984,0.00000398,0.00000110,-0.00001688 ,0.00001214,-0.00000270,0.00000066,-0.00001124,-0.00000099,0.00001204, -0.00000316,-0.00000367,-0.00002904,0.00005093,0.00000257,-0.00002990, -0.00000484,-0.00000370,0.00000465,0.00000021,0.00000274,0.00000619,0. 00000022,-0.00001668,-0.00007094,0.00001546,0.00000974,-0.00000879,0.0 0003132,-0.00000259,0.00000320,-0.00000431,-0.00000453,0.00000693,-0.0 0000148,0.00027346,-0.00036623,0.00031155,0.00000365,0.00007674,0.0000 4650,0.00005088,0.00009391,0.00007442,-0.00005973,-0.00018534,0.000032 84,-0.00018670,0.00029347,-0.00024822,-0.00002192,-0.00007052,-0.00000 782,-0.00005398,0.00000687,-0.00005582,0.00001316,0.00000417,0.0000125 0,0.00000703,-0.00000161,-0.00000218,0.00000031,-0.00000110,0.00000226 ,-0.00000567,0.00000137,0.00000175,-0.00000990,0.00000682,-0.00000417, 0.00001092,-0.00000039,0.00000077,-0.00001534,-0.00000699,-0.00000673, -0.00000108,-0.00000616,-0.00001251,0.00000239,-0.00000668,0.00001033, 0.00000543,0.00000320,0.00000032,0.00000198,-0.00000107,-0.00000745,-0 .00000312,0.00000026,0.00000258,-0.09023188,-0.01747622,-0.02767008,0. 01674631,0.02122305,-0.01594964,0.00105928,-0.00440812,-0.00567246,-0. 01072714,-0.01274681,0.01669142,-0.00030030,0.00032672,0.00090477,-0.0 2726302,-0.02098839,-0.02753179,0.00211217,-0.00407080,-0.00500048,-0. 17239490,-0.13747313,0.02788761,0.00390238,0.00301673,-0.00267968,0.43 242553,-0.00003978,-0.00002952,-0.00000439,0.00001742,-0.00001311,0.00 002855,0.00000314,-0.00002079,-0.00000237,-0.00003609,-0.00000721,0.00 000313,-0.00002824,0.00000576,0.00001481,-0.00006027,-0.00134957,-0.00 018814,0.00005444,0.00027941,0.00001569,-0.00192141,-0.00243027,0.0006 6410,0.00011263,-0.00037952,0.00027815,0.00167419,-0.00049048,0.001231 72,-0.00039914,0.00035536,0.00029434,-0.00044024,-0.00661154,0.0132179 5,0.00016025,0.00040768,-0.00017339,0.00082026,-0.00060819,-0.00036682 ,0.00006446,0.00041415,-0.00027753,-0.00005093,0.00020384,0.00042399,0 .00002315,-0.00000219,0.00002623,-0.00008569,0.00010637,-0.00004709,0. 00000704,-0.00000644,-0.00002371,-0.00000118,0.00001395,0.00000412,0.0 0000809,0.00000394,-0.00000475,-0.00000250,-0.00000200,-0.00000277,-0. 00000879,-0.00000912,0.00002462,-0.00000698,0.00000206,0.00000163,0.00 000191,0.00000325,0.00000085,0.00000330,-0.00000245,-0.00000135,-0.000 00767,-0.00000533,0.00000911,0.00000237,0.00000019,0.00000284,0.000000 13,-0.00000035,-0.00000257,-0.00000088,0.00000151,-0.00000131,0.000712 69,-0.00012651,-0.00029794,-0.00112606,0.00041697,0.00015845,0.0003125 1,0.00038441,-0.00032966,0.00023512,-0.00019033,0.00006928,0.00000363, -0.00000997,0.00002941,0.00014086,0.00009252,-0.00006830,0.00001224,-0 .00000225,-0.00000335,0.00000199,-0.00001058,0.00000899,-0.00000156,-0 .00000030,-0.00000569,-0.00000037,0.00000922,-0.00000414,-0.00000658,- 0.00001888,0.00003896,0.00000244,-0.00002151,-0.00000415,-0.00000121,0 .00000363,-0.00000029,0.00000220,0.00000446,-0.00000052,-0.00001651,-0 .00005981,0.00001477,0.00001139,-0.00000646,0.00002515,-0.00000007,0.0 0000336,-0.00000361,-0.00000302,0.00000620,-0.00000100,-0.00013451,0.0 0012497,-0.00017524,-0.00000486,-0.00002528,0.00000320,-0.00120436,-0. 00177710,-0.00014927,-0.00028770,-0.00003561,-0.00006617,0.00068698,-0 .00040700,0.00025892,-0.00001382,0.00001254,0.00000721,0.00015172,-0.0 0000354,0.00012486,-0.00002284,-0.00001799,-0.00002702,-0.00001532,0.0 0000464,0.00000067,0.00000521,0.00000331,-0.00000252,0.00000477,0.0000 0447,0.00000203,-0.00002042,-0.00002035,-0.00000274,-0.00000425,0.0000 0546,-0.00001306,-0.00001414,0.00000164,-0.00000004,0.00000264,-0.0000 0030,0.00000328,-0.00002982,0.00000825,-0.00002241,-0.00001444,-0.0000 1271,-0.00000683,0.00000183,0.00000114,0.00000355,0.00000061,0.0000063 6,-0.00000272,-0.03469906,-0.14637117,0.08799543,0.03464778,0.03728607 ,0.01338625,-0.00488468,0.00305704,-0.00125210,-0.01266791,-0.03697380 ,0.02719645,0.00014433,-0.00105027,0.00062217,-0.03704563,-0.00582448, -0.05128140,-0.00356899,0.00431367,0.00057892,-0.11356309,-0.22412930, 0.06484996,-0.00890897,-0.00750715,-0.00043838,0.23677871,0.45826625,- 0.00004932,-0.00004584,-0.00004031,0.00006777,-0.00001503,-0.00000353, -0.00002853,-0.00002233,-0.00005110,-0.00004151,-0.00002282,0.00001085 ,-0.00003964,0.00005038,-0.00000673,-0.00143572,-0.00095690,0.00103684 ,-0.00019484,-0.00025044,0.00050888,-0.00038073,-0.00214176,0.00077433 ,-0.00005226,-0.00063149,0.00039595,-0.00095200,0.00087178,-0.00215230 ,-0.00011638,-0.00015335,-0.00015971,0.00467180,0.00708015,-0.00073484 ,-0.00004215,0.00042102,-0.00015553,-0.00051060,0.00005580,-0.00011191 ,-0.00004254,-0.00041913,0.00013490,-0.00012562,-0.00004861,-0.0000282 5,-0.00003907,-0.00001096,0.00001720,0.00017851,0.00007790,-0.00013907 ,-0.00003345,0.00002002,0.00004332,-0.00000505,-0.00001976,0.00002336, 0.00001397,0.00000361,-0.00000920,-0.00000184,0.00000008,-0.00000608,0 .00001454,-0.00001008,0.00003580,-0.00002582,-0.00000267,0.00001580,0. 00000620,0.00000292,-0.00000355,0.00000190,-0.00000332,-0.00000349,-0. 00005360,-0.00003907,0.00004881,0.00000678,0.00000419,0.00003749,0.000 00266,-0.00000084,-0.00000832,0.00000487,0.00000036,-0.00000681,0.0003 7459,-0.00003335,-0.00020390,0.00014536,-0.00029199,-0.00006730,-0.000 41922,-0.00021112,0.00020179,-0.00027769,-0.00009740,0.00003401,-0.000 00291,-0.00003957,0.00001389,0.00003744,0.00021672,-0.00003712,0.00003 274,-0.00004232,0.00002219,-0.00001584,-0.00002083,0.00001876,-0.00000 146,0.00000174,-0.00000890,-0.00000135,0.00001048,-0.00000452,0.000000 56,-0.00001151,0.00004249,-0.00000062,-0.00003221,-0.00000025,-0.00000 233,0.00000317,-0.00000163,-0.00000090,0.00000864,-0.00000072,-0.00001 980,-0.00007912,0.00000842,0.00001345,-0.00001353,0.00003664,-0.000003 82,0.00000675,-0.00000459,-0.00000515,0.00000937,-0.00000080,-0.000528 76,-0.00098099,0.00020256,0.00002506,0.00002685,0.00003476,0.00012778, -0.00070463,-0.00041689,-0.00002186,-0.00010883,0.00013635,-0.00028222 ,0.00011669,-0.00018925,0.00000458,0.00000841,-0.00003107,-0.00007784, 0.00005323,-0.00008833,0.00001186,-0.00000089,0.00001148,0.00000797,0. 00000115,0.00000074,0.00000185,-0.00000344,0.00000418,-0.00001276,0.00 000516,0.00000126,-0.00001315,0.00000664,-0.00000584,0.00001023,0.0000 0293,-0.00000027,-0.00003019,-0.00000675,-0.00002005,-0.00000221,-0.00 000220,-0.00000764,0.00002329,-0.00000619,0.00001838,0.00000732,0.0000 1055,0.00000261,-0.00000074,-0.00000321,-0.00000685,-0.00000164,0.0000 0169,0.00000122,0.00134394,0.11964646,-0.26408987,-0.03997896,-0.01337 635,-0.04875390,-0.00481203,-0.00039584,-0.00097690,0.01596606,0.02580 964,-0.02270008,0.00114952,0.00070095,-0.00030572,0.00049824,-0.019362 55,0.04149326,-0.00589219,-0.00051220,-0.00211741,-0.01283856,0.019317 95,-0.11972343,0.01827738,0.02281212,-0.00203460,0.15287698,-0.1077054 8,0.61218708,0.00000355,-0.00001120,0.00001778,-0.00002179,0.00001485, -0.00001195,0.00000181,0.00000567,0.00000488,0.00001017,0.00000113,-0. 00000341,0.00001416,0.00000291,-0.00000717,-0.00003769,-0.00025044,0.0 0007471,0.00000944,0.00001491,-0.00001558,0.00038967,0.00043816,-0.000 30056,0.00001073,0.00013311,-0.00008437,-0.00009884,-0.00201965,0.0013 6859,-0.00013055,0.00024050,-0.00007666,-0.00210659,0.00070719,0.00086 725,-0.00006274,0.00000875,0.00003792,0.00002064,-0.00001655,-0.000031 90,0.00000277,0.00000726,-0.00003043,-0.00001134,-0.00001344,0.0000036 6,0.00000123,0.00000145,-0.00000180,-0.00000814,-0.00000149,0.00002650 ,0.00000322,-0.00000133,-0.00000475,0.00000077,0.00000130,-0.00000290, -0.00000145,-0.00000067,0.00000226,0.00000050,-0.00000030,0.00000075,- 0.00000047,0.00000172,-0.00000528,0.00000304,-0.00000003,-0.00000208,- 0.00000085,-0.00000013,0.00000031,-0.00000081,0.00000076,0.00000068,0. 00000176,0.00000186,-0.00000229,0.00000026,0.00000078,-0.00000278,0.00 000029,-0.00000061,0.00000104,-0.00000083,0.00000039,0.00000103,-0.000 18116,-0.00003827,0.00003947,0.00013755,-0.00002557,0.00001278,0.00002 803,-0.00002310,-0.00000993,-0.00000561,0.00003415,-0.00001265,-0.0000 0013,0.00000577,-0.00000526,-0.00002129,-0.00003951,0.00002897,-0.0000 0380,0.00000593,-0.00000182,0.00000130,0.00000379,-0.00000350,-0.00000 019,-0.00000041,0.00000205,0.00000022,-0.00000248,0.00000102,0.0000015 8,0.00000695,-0.00001292,-0.00000076,0.00000792,0.00000128,0.00000088, -0.00000060,-0.00000017,-0.00000104,-0.00000165,-0.00000048,0.00000419 ,0.00001501,-0.00000328,-0.00000252,0.00000242,-0.00000681,0.00000023, -0.00000104,0.00000066,0.00000052,-0.00000107,0.00000093,-0.00010877,0 .00038504,0.00008535,-0.00002410,-0.00001862,0.00002748,-0.00004211,-0 .00086401,0.00023235,-0.00008347,0.00017450,-0.00009527,0.00025253,-0. 00017174,0.00017087,0.00001166,0.00002742,-0.00000068,-0.00008398,0.00 003871,-0.00001428,0.00000536,0.00000303,0.00000740,0.00000757,-0.0000 0031,0.00000210,-0.00000349,-0.00000252,0.00000144,0.00000316,0.000006 07,-0.00000264,0.00002803,-0.00003333,-0.00001015,0.00000412,-0.000000 36,0.00000636,0.00002594,0.00003267,0.00002571,-0.00000213,0.00000433, 0.00000031,0.00003081,-0.00002349,0.00000579,0.00000824,0.00001192,0.0 0000592,-0.00000362,-0.00000090,0.00000048,-0.00000036,-0.00000106,0.0 0000063,0.00141790,0.00018723,-0.00046505,0.00485905,-0.00276497,-0.00 148542,0.00010891,-0.00025341,0.00002867,-0.00031983,0.00039667,0.0008 1413,-0.00079461,0.00064376,0.00024133,0.00218866,-0.00661060,0.000391 02,-0.00056962,-0.00034504,-0.00095326,-0.00904932,-0.00358035,-0.0161 0176,-0.00118232,0.00231440,0.00143038,-0.15570396,-0.05546242,-0.1264 9033,0.16106981,-0.00001835,-0.00000819,0.00002508,0.00000868,0.000035 33,-0.00002185,-0.00001091,0.00001152,-0.00001489,0.00001733,0.0000016 8,0.00000050,0.00001456,0.00001138,-0.00003224,0.00024662,0.00036228,- 0.00033774,0.00005491,0.00000351,-0.00010586,-0.00021176,-0.00005765,- 0.00001791,-0.00003452,0.00000122,0.00000960,-0.00061888,-0.00166012,0 .00151247,0.00022034,0.00007737,0.00017346,0.00152727,-0.00117861,-0.0 0049020,0.00001133,-0.00014588,0.00006544,-0.00002311,0.00016342,0.000 02866,-0.00002458,-0.00000613,-0.00001188,0.00003155,-0.00001508,-0.00 003256,0.00000536,0.00000024,-0.00000553,-0.00002262,-0.00002995,0.000 02903,0.00000540,-0.00000165,-0.00000436,0.00000062,0.00000095,-0.0000 0545,-0.00000327,-0.00000189,0.00000392,0.00000031,0.00000029,0.000000 92,-0.00000119,0.00000487,-0.00000987,0.00000564,-0.00000010,-0.000003 27,-0.00000130,-0.00000209,0.00000005,-0.00000163,0.00000128,0.0000013 4,0.00001108,0.00000900,-0.00000961,-0.00000177,-0.00000201,-0.0000068 8,-0.00000072,0.00000041,0.00000105,-0.00000036,-0.00000168,0.00000070 ,0.00005393,-0.00004166,0.00003333,-0.00000261,0.00002356,-0.00001380, -0.00001310,0.00002296,-0.00000419,-0.00001460,0.00002155,-0.00000399, 0.00000034,0.00000395,0.00000207,0.00000359,-0.00001605,0.00000567,0.0 0000027,0.00000537,-0.00000354,-0.00000251,0.00000335,-0.00000279,0.00 000034,0.00000069,0.00000202,-0.00000134,-0.00000406,0.00000237,-0.000 00013,0.00000176,-0.00000070,-0.00000009,0.00000226,-0.00000139,-0.000 00027,-0.00000172,-0.00000132,-0.00000037,-0.00000072,-0.00000006,0.00 000042,0.00000492,0.00000114,-0.00000049,0.00000083,-0.00000216,-0.000 00033,-0.00000079,0.00000032,0.00000068,-0.00000129,-0.00000040,-0.000 23872,-0.00004694,-0.00015022,0.00000072,0.00004628,0.00002204,-0.0003 7338,-0.00244890,0.00010563,0.00011545,-0.00004650,0.00008555,-0.00005 898,0.00002716,0.00001713,0.00003927,0.00003391,-0.00002216,-0.0003047 8,-0.00001838,-0.00014547,0.00003822,0.00002647,0.00004591,0.00002818, -0.00000722,0.00000068,-0.00000853,-0.00000940,0.00000552,-0.00000716, -0.00000027,-0.00000535,0.00006861,0.00003868,0.00000553,0.00001642,-0 .00001923,0.00003074,0.00000336,-0.00000343,-0.00000070,-0.00000522,-0 .00000013,-0.00001144,0.00006093,-0.00003235,0.00003425,0.00002673,0.0 0002593,0.00001198,-0.00000445,-0.00000723,-0.00000851,-0.00000288,-0. 00000748,0.00000341,0.01016076,0.00681196,0.00922756,-0.00299319,0.001 81159,0.00501590,0.00047920,0.00045811,0.00089730,0.00022505,-0.001119 13,0.00048788,0.00064388,-0.00048586,-0.00046003,-0.00601835,-0.000707 45,0.00340574,-0.00097788,-0.00034924,-0.00104510,-0.01585846,-0.00326 841,-0.01915269,0.00256627,-0.00061786,-0.00092906,-0.05552306,-0.0692 4331,-0.04852861,0.06669226,0.07155997,0.00001459,0.00002412,-0.000005 58,-0.00003618,-0.00001310,0.00000495,0.00002086,-0.00000991,0.0000218 4,0.00000037,0.00000729,-0.00000052,-0.00000131,-0.00002188,0.00001959 ,0.00028237,0.00033070,-0.00010113,0.00003090,0.00006260,-0.00008369,0 .00000176,0.00003987,0.00012174,0.00003545,0.00003726,-0.00003120,0.00 050809,-0.00075092,0.00045352,-0.00026518,0.00019597,-0.00021307,-0.00 079227,-0.00221372,-0.00065895,0.00001363,-0.00013331,-0.00000049,-0.0 0001060,0.00007569,0.00002606,-0.00007264,0.00002617,-0.00003955,0.000 01445,-0.00000420,0.00000162,-0.00000254,0.00000298,-0.00000676,-0.000 02047,-0.00002028,0.00001522,0.00000094,-0.00000337,-0.00000295,0.0000 0029,0.00000304,-0.00000121,-0.00000025,0.00000109,-0.00000131,0.00000 112,-0.00000088,0.00000065,-0.00000221,0.00000227,-0.00000570,0.000003 78,-0.00000013,-0.00000086,-0.00000060,-0.00000091,-0.00000006,0.00000 147,0.00000082,0.00000003,0.00000371,0.00000650,-0.00000779,-0.0000004 9,-0.00000079,-0.00000454,0.00000166,-0.00000055,0.00000168,-0.0000003 5,0.00000031,0.00000084,-0.00004559,-0.00003107,0.00001383,0.00000562, -0.00000493,0.00004100,0.00002892,-0.00004826,-0.00002594,0.00001138,- 0.00000852,0.00001510,0.00000151,-0.00000075,-0.00000645,-0.00000442,- 0.00002311,0.00000441,-0.00000320,0.00000199,-0.00000067,0.00000318,0. 00000010,-0.00000031,-0.00000035,-0.00000079,-0.00000011,0.00000021,0. 00000159,-0.00000168,-0.00000052,0.00000026,-0.00000334,0.00000011,0.0 0000251,0.00000048,-0.00000030,0.00000139,0.00000123,0.00000122,-0.000 00093,-0.00000028,0.00000135,0.00000479,-0.00000304,-0.00000058,0.0000 0144,-0.00000222,0.00000213,-0.00000098,0.00000008,-0.00000072,0.00000 034,0.00000178,0.00090547,0.00057589,0.00005449,-0.00001233,-0.0000399 5,-0.00002208,-0.00057293,-0.00046628,0.00102398,0.00000489,0.00013321 ,-0.00006331,0.00021336,-0.00009511,-0.00004051,-0.00001527,-0.0000069 3,0.00001243,0.00019750,0.00000681,0.00010595,-0.00002160,-0.00000881, -0.00002572,-0.00001670,0.00000071,-0.00000263,0.00000390,0.00000662,- 0.00000460,0.00001350,-0.00000265,0.00000214,-0.00003883,-0.00004614,- 0.00001077,-0.00001166,0.00001377,-0.00002224,0.00003289,0.00002831,0. 00003435,0.00000419,-0.00000263,0.00000570,-0.00003805,0.00001322,-0.0 0002652,-0.00001501,-0.00001726,-0.00000747,0.00000400,0.00000141,0.00 000468,0.00000056,0.00000415,-0.00000350,-0.01762319,-0.00943543,-0.01 605198,-0.00084402,0.00554146,-0.00335381,-0.00126187,-0.00054267,-0.0 0114376,0.00091483,0.00062608,-0.00039744,0.00022084,-0.00051053,-0.00 016368,-0.00058917,0.00245732,0.00251672,0.00026525,0.00026810,0.00020 424,0.00487155,0.00379203,0.00577798,0.00092372,-0.00147480,0.00032470 ,-0.12753343,-0.04865955,-0.19213703,0.14028732,0.05030191,0.20387344\ \0.00003618,-0.00002196,-0.00000625,-0.00003528,-0.00000957,0.00000921 ,0.00002138,0.00000742,0.00000113,-0.00002164,-0.00000671,-0.00001959, 0.00001398,0.00002533,0.00000639,0.00000357,0.00000284,0.00000518,-0.0 0001561,0.00000061,0.00000072,-0.00001201,0.00000568,0.00002170,0.0000 1374,-0.00002123,-0.00001245,-0.00000653,-0.00000451,0.00001908,0.0000 0806,0.00002751,-0.00000019,0.00000587,-0.00000819,-0.00000968,-0.0000 1891,0.00000114,0.00000285,-0.00000257,-0.00000004,0.00000947,-0.00000 116,0.00000175,-0.00000344,0.00000822,-0.00000215,-0.00000336,-0.00000 017,0.00000443,0.00000035,0.00000178,-0.00000199,-0.00000496,0.0000042 5,-0.00000993,-0.00001025,-0.00000114,0.00000212,0.00000592,0.00000062 ,0.00000378,0.00000296,-0.00000402,0.00000228,-0.00000005,-0.00000363, 0.00000222,0.00000009,-0.00000067,0.00000056,-0.00000191,-0.00000036,0 .00000495,0.00000109,0.00000327,0.00000498,-0.00000194,0.00000446,0.00 001226,0.00000280,0.00000032,0.00000077,0.00000493,-0.00000131,-0.0000 0131,-0.00000116,0.00000156,-0.00000086,-0.00000271,-0.00000480,0.0000 1565,0.00001158,0.00001002,-0.00000924,-0.00001664,0.00000275,-0.00000 102,0.00000424,-0.00001900,0.00000144,0.00000559,0.00000625,-0.0000040 0,0.00000214,-0.00001142,0.00000717,-0.00000141,-0.00000831,0.00000896 ,-0.00000522,-0.00000279,-0.00000388,0.00000244,-0.00000129,-0.0000013 6,-0.00000057,0.00000021,-0.00000172,0.00000414,-0.00000903,-0.0000064 0,-0.00000849,-0.00000102,-0.00000016,-0.00000010,0.00000534,0.0000005 6,0.00000637,-0.00000005,-0.00000316,-0.00000252,0.00000876,0.00000704 ,0.00001285,-0.00000391,-0.00000517,0.00000714,-0.00000104,-0.00000318 ,-0.00000432,0.00000004,-0.00000361,-0.00000325,-0.00000038,-0.0000162 2,-0.00000475,0.00000054,0.00001210,-0.00000377,-0.00000310,0.00000486 ,-0.00002089,0.00000331,-0.00000185,-0.00000081,0.00000578,-0.00000747 ,0.00001078,0.00000006,-0.00000478,-0.00000264,-0.00000655,-0.00000662 ,0.00000268,0.00000012,0.00000852,0.00000570,-0.00000102,0.00000467,-0 .00000376,0.00000425,-0.00000123,0.00000377,-0.00000237,-0.00000280,-0 .00000118,0.00000839,0.00000380,-0.00000844,-0.00000049,0.00000016,-0. 00000114,0.00000120,-0.00000027,-0.00000121,0.00000062,0.00000042,0.00 000120,0.00000104,-0.00000266,0.00001030,0.00000083,0.00000354,-0.0000 0031,0.00000275,-0.00000373,-0.00000456,-0.00000789,0.00000421,-0.0000 0847,-0.00000298,0.00000336,-0.00000713,-0.00000069,-0.00000203,-0.000 00352,0.00000030,-0.00000331,0.00000302,0.00000093,-0.00000347,-0.0000 0322,0.00000271,-0.00000215,0.00000108,0.00000056,-0.00000479,-0.00000 114,0.00000334,-0.00000037,-0.00000083,0.00000493,-0.00000438,0.000005 56,0.00000373,-0.00000040,-0.00000141,0.00000610,0.00000225,0.00000084 ,0.00000104,0.00000056,0.00000435\\\@ The archive entry for this job was punched. THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" 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 682 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 682 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 682 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 1139 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 1139 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 1139 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 2046 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 78 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 78 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 78 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 78 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 78 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 78 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 312 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 78 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 78 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 78 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 78 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 78 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 78 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 78 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 78 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 234 to matrix element file. Write NUCLEAR FORCE CONSTANTS from file 10585 offset 0 length 27495 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 702 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 234 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 470 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 1840 to matrix element file. Write RED INT COORD VALS from file 0 offset 0 length 460 to matrix element file. Write RED INT COORD IFLAGS from file 0 offset 0 length 460 to matrix element file. Write RED INT COORD RFLAGS from file 0 offset 0 length 460 to matrix element file. Write RED INT COORD CONSTRAINT from file 0 offset 0 length 920 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 1679028 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 1679028 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 1679028 length 1679028 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 1679028 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 3356224 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 5037084 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 1832 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 3356224 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 1679028 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 1679028 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 1679028 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 1679028 to matrix element file. Write TRANS MO COEFFICIENTS from file 10548 offset 0 length 3356224 to matrix element file. No 2e integrals to process. Job cpu time: 16 days 9 hours 27 minutes 21.4 seconds. Elapsed time: 0 days 3 hours 6 minutes 43.8 seconds. File lengths (MBytes): RWF= 17928 Int= 0 D2E= 0 Chk= 296 Scr= 16 Normal termination of Gaussian 16 at Mon Feb 23 03:00:38 2026.