Entering Gaussian System, Link 0=g16 Input=VAYFAC.search29.gjf Output=VAYFAC.search29.log Initial command: /rds/easybuild/noarch/apps/software/Gaussian/16.C.01-AVX2/g16/l1.exe "/rds/general/user/rzepa/ephemeral/1841097.pbs-7/Gau-4184201.inp" -scrdir="/rds/general/user/rzepa/ephemeral/1841097.pbs-7/" Entering Link 1 = /rds/easybuild/noarch/apps/software/Gaussian/16.C.01-AVX2/g16/l1.exe PID= 4184202. 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 5-Mar-2026 ****************************************** %Chk=checkpoint.chk %NProcShared=32 Will use up to 32 processors via shared memory. %Mem=57139MB -------------------------------------------------------------- # 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; ------ VAYFAC ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.3911 -0.33634 -1.89703 S -2.50448 1.29659 -1.45774 S -4.41203 0.64087 -1.01667 S -4.47013 0.50851 1.02049 S -3.36008 -1.15334 1.52103 S -1.42003 -0.55905 1.6811 P 1.24068 0.37592 0.05347 C 1.39567 -2.91465 0.07032 C 0.94467 -2.91521 -1.29652 C -0.43555 -3.3178 -1.29199 C -0.84572 -3.53893 0.05015 C 0.29297 -3.2829 0.90042 C 2.00675 0.55783 1.70083 C 1.91284 -0.45058 2.67388 C 2.55077 -0.3025 3.91328 C 3.29027 0.85216 4.1873 C 3.39391 1.86392 3.22039 C 2.75504 1.72023 1.98733 C 0.58198 2.04847 -0.26103 C -0.10123 2.70113 0.78606 C -0.69224 3.95017 0.57654 C -0.61704 4.56176 -0.68161 C 0.05992 3.9215 -1.72615 C 0.65631 2.67155 -1.5199 C 2.64943 0.13859 -1.09289 C 3.98447 0.09199 -0.6497 C 5.0245 -0.13765 -1.56128 C 4.74763 -0.31607 -2.92018 C 3.41939 -0.28382 -3.36925 C 2.37835 -0.072 -2.4624 H 2.39637 -2.64651 0.41344 H 1.5461 -2.68869 -2.17404 H -1.07906 -3.36929 -2.16948 H -1.84568 -3.81 0.38322 H 0.2966 -3.34489 1.98729 H 1.32603 -1.34799 2.46972 H 2.46245 -1.0913 4.6642 H 3.78611 0.96856 5.15438 H 3.97291 2.76685 3.42941 H 2.83949 2.5092 1.23301 H -0.16783 2.22936 1.77001 H -1.21421 4.44499 1.39941 H -1.08046 5.53798 -0.84572 H 0.13074 4.39574 -2.70825 H 1.18326 2.19064 -2.34545 H 4.2225 0.22544 0.40761 H 6.05536 -0.17618 -1.2003 H 5.56167 -0.49103 -3.62814 H 3.19194 -0.43609 -4.42733 H 1.33996 -0.08538 -2.80945 Rh -0.19394 -1.40131 -0.1517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0246 estimate D2E/DX2 ! ! R2 R(1,51) 2.3693 estimate D2E/DX2 ! ! R3 R(2,3) 2.0648 estimate D2E/DX2 ! ! R4 R(3,4) 2.0423 estimate D2E/DX2 ! ! R5 R(4,5) 2.0602 estimate D2E/DX2 ! ! R6 R(5,6) 2.0353 estimate D2E/DX2 ! ! R7 R(6,51) 2.3605 estimate D2E/DX2 ! ! R8 R(7,13) 1.8259 estimate D2E/DX2 ! ! R9 R(7,19) 1.8249 estimate D2E/DX2 ! ! R10 R(7,25) 1.8317 estimate D2E/DX2 ! ! R11 R(7,51) 2.2932 estimate D2E/DX2 ! ! R12 R(8,9) 1.4393 estimate D2E/DX2 ! ! R13 R(8,12) 1.4285 estimate D2E/DX2 ! ! R14 R(8,31) 1.0913 estimate D2E/DX2 ! ! R15 R(8,51) 2.206 estimate D2E/DX2 ! ! R16 R(9,10) 1.4377 estimate D2E/DX2 ! ! R17 R(9,32) 1.0877 estimate D2E/DX2 ! ! R18 R(9,51) 2.2134 estimate D2E/DX2 ! ! R19 R(10,11) 1.4207 estimate D2E/DX2 ! ! R20 R(10,33) 1.0894 estimate D2E/DX2 ! ! R21 R(10,51) 2.2431 estimate D2E/DX2 ! ! R22 R(11,12) 1.444 estimate D2E/DX2 ! ! R23 R(11,34) 1.0883 estimate D2E/DX2 ! ! R24 R(11,51) 2.2439 estimate D2E/DX2 ! ! R25 R(12,35) 1.0886 estimate D2E/DX2 ! ! R26 R(12,51) 2.2101 estimate D2E/DX2 ! ! R27 R(13,14) 1.4045 estimate D2E/DX2 ! ! R28 R(13,18) 1.4118 estimate D2E/DX2 ! ! R29 R(14,15) 1.4018 estimate D2E/DX2 ! ! R30 R(14,36) 1.0915 estimate D2E/DX2 ! ! R31 R(15,16) 1.3983 estimate D2E/DX2 ! ! R32 R(15,37) 1.0927 estimate D2E/DX2 ! ! R33 R(16,17) 1.4033 estimate D2E/DX2 ! ! R34 R(16,38) 1.093 estimate D2E/DX2 ! ! R35 R(17,18) 1.3962 estimate D2E/DX2 ! ! R36 R(17,39) 1.0928 estimate D2E/DX2 ! ! R37 R(18,40) 1.0948 estimate D2E/DX2 ! ! R38 R(19,20) 1.4104 estimate D2E/DX2 ! ! R39 R(19,24) 1.4066 estimate D2E/DX2 ! ! R40 R(20,21) 1.3976 estimate D2E/DX2 ! ! R41 R(20,41) 1.0932 estimate D2E/DX2 ! ! R42 R(21,22) 1.4009 estimate D2E/DX2 ! ! R43 R(21,42) 1.0929 estimate D2E/DX2 ! ! R44 R(22,23) 1.3997 estimate D2E/DX2 ! ! R45 R(22,43) 1.093 estimate D2E/DX2 ! ! R46 R(23,24) 1.4002 estimate D2E/DX2 ! ! R47 R(23,44) 1.0929 estimate D2E/DX2 ! ! R48 R(24,45) 1.0911 estimate D2E/DX2 ! ! R49 R(25,26) 1.4074 estimate D2E/DX2 ! ! R50 R(25,30) 1.4119 estimate D2E/DX2 ! ! R51 R(26,27) 1.4019 estimate D2E/DX2 ! ! R52 R(26,46) 1.092 estimate D2E/DX2 ! ! R53 R(27,28) 1.3982 estimate D2E/DX2 ! ! R54 R(27,47) 1.0929 estimate D2E/DX2 ! ! R55 R(28,29) 1.4025 estimate D2E/DX2 ! ! R56 R(28,48) 1.0929 estimate D2E/DX2 ! ! R57 R(29,30) 1.3968 estimate D2E/DX2 ! ! R58 R(29,49) 1.0929 estimate D2E/DX2 ! ! R59 R(30,50) 1.0949 estimate D2E/DX2 ! ! A1 A(2,1,51) 118.7226 estimate D2E/DX2 ! ! A2 A(1,2,3) 107.3536 estimate D2E/DX2 ! ! A3 A(2,3,4) 105.0673 estimate D2E/DX2 ! ! A4 A(3,4,5) 106.2183 estimate D2E/DX2 ! ! A5 A(4,5,6) 107.287 estimate D2E/DX2 ! ! A6 A(5,6,51) 109.2603 estimate D2E/DX2 ! ! A7 A(13,7,19) 102.4521 estimate D2E/DX2 ! ! A8 A(13,7,25) 104.767 estimate D2E/DX2 ! ! A9 A(13,7,51) 114.8607 estimate D2E/DX2 ! ! A10 A(19,7,25) 106.7686 estimate D2E/DX2 ! ! A11 A(19,7,51) 117.9744 estimate D2E/DX2 ! ! A12 A(25,7,51) 108.9494 estimate D2E/DX2 ! ! A13 A(9,8,12) 108.0501 estimate D2E/DX2 ! ! A14 A(9,8,31) 125.8727 estimate D2E/DX2 ! ! A15 A(12,8,31) 126.0474 estimate D2E/DX2 ! ! A16 A(31,8,51) 121.5897 estimate D2E/DX2 ! ! A17 A(8,9,10) 107.333 estimate D2E/DX2 ! ! A18 A(8,9,32) 126.3557 estimate D2E/DX2 ! ! A19 A(10,9,32) 126.2764 estimate D2E/DX2 ! ! A20 A(32,9,51) 124.0069 estimate D2E/DX2 ! ! A21 A(9,10,11) 108.8877 estimate D2E/DX2 ! ! A22 A(9,10,33) 125.2937 estimate D2E/DX2 ! ! A23 A(11,10,33) 125.6651 estimate D2E/DX2 ! ! A24 A(33,10,51) 120.8962 estimate D2E/DX2 ! ! A25 A(10,11,12) 107.5178 estimate D2E/DX2 ! ! A26 A(10,11,34) 126.3823 estimate D2E/DX2 ! ! A27 A(12,11,34) 126.0522 estimate D2E/DX2 ! ! A28 A(34,11,51) 122.1215 estimate D2E/DX2 ! ! A29 A(8,12,11) 108.1953 estimate D2E/DX2 ! ! A30 A(8,12,35) 126.3168 estimate D2E/DX2 ! ! A31 A(11,12,35) 125.4795 estimate D2E/DX2 ! ! A32 A(35,12,51) 121.6339 estimate D2E/DX2 ! ! A33 A(7,13,14) 121.7024 estimate D2E/DX2 ! ! A34 A(7,13,18) 119.1766 estimate D2E/DX2 ! ! A35 A(14,13,18) 119.0782 estimate D2E/DX2 ! ! A36 A(13,14,15) 120.4169 estimate D2E/DX2 ! ! A37 A(13,14,36) 119.7809 estimate D2E/DX2 ! ! A38 A(15,14,36) 119.7948 estimate D2E/DX2 ! ! A39 A(14,15,16) 120.0784 estimate D2E/DX2 ! ! A40 A(14,15,37) 119.6428 estimate D2E/DX2 ! ! A41 A(16,15,37) 120.2782 estimate D2E/DX2 ! ! A42 A(15,16,17) 119.9599 estimate D2E/DX2 ! ! A43 A(15,16,38) 120.0829 estimate D2E/DX2 ! ! A44 A(17,16,38) 119.9571 estimate D2E/DX2 ! ! A45 A(16,17,18) 120.0346 estimate D2E/DX2 ! ! A46 A(16,17,39) 120.2022 estimate D2E/DX2 ! ! A47 A(18,17,39) 119.7631 estimate D2E/DX2 ! ! A48 A(13,18,17) 120.4312 estimate D2E/DX2 ! ! A49 A(13,18,40) 119.6301 estimate D2E/DX2 ! ! A50 A(17,18,40) 119.937 estimate D2E/DX2 ! ! A51 A(7,19,20) 118.1017 estimate D2E/DX2 ! ! A52 A(7,19,24) 122.7627 estimate D2E/DX2 ! ! A53 A(20,19,24) 119.0159 estimate D2E/DX2 ! ! A54 A(19,20,21) 120.4725 estimate D2E/DX2 ! ! A55 A(19,20,41) 119.8683 estimate D2E/DX2 ! ! A56 A(21,20,41) 119.659 estimate D2E/DX2 ! ! A57 A(20,21,22) 120.1381 estimate D2E/DX2 ! ! A58 A(20,21,42) 119.5861 estimate D2E/DX2 ! ! A59 A(22,21,42) 120.2757 estimate D2E/DX2 ! ! A60 A(21,22,23) 119.7655 estimate D2E/DX2 ! ! A61 A(21,22,43) 120.132 estimate D2E/DX2 ! ! A62 A(23,22,43) 120.1016 estimate D2E/DX2 ! ! A63 A(22,23,24) 120.2917 estimate D2E/DX2 ! ! A64 A(22,23,44) 120.2279 estimate D2E/DX2 ! ! A65 A(24,23,44) 119.4799 estimate D2E/DX2 ! ! A66 A(19,24,23) 120.3151 estimate D2E/DX2 ! ! A67 A(19,24,45) 120.4932 estimate D2E/DX2 ! ! A68 A(23,24,45) 119.1909 estimate D2E/DX2 ! ! A69 A(7,25,26) 122.4623 estimate D2E/DX2 ! ! A70 A(7,25,30) 118.6026 estimate D2E/DX2 ! ! A71 A(26,25,30) 118.8572 estimate D2E/DX2 ! ! A72 A(25,26,27) 120.289 estimate D2E/DX2 ! ! A73 A(25,26,46) 120.5061 estimate D2E/DX2 ! ! A74 A(27,26,46) 119.2028 estimate D2E/DX2 ! ! A75 A(26,27,28) 120.3939 estimate D2E/DX2 ! ! A76 A(26,27,47) 119.3898 estimate D2E/DX2 ! ! A77 A(28,27,47) 120.2162 estimate D2E/DX2 ! ! A78 A(27,28,29) 119.7217 estimate D2E/DX2 ! ! A79 A(27,28,48) 120.1644 estimate D2E/DX2 ! ! A80 A(29,28,48) 120.1104 estimate D2E/DX2 ! ! A81 A(28,29,30) 120.0967 estimate D2E/DX2 ! ! A82 A(28,29,49) 120.2576 estimate D2E/DX2 ! ! A83 A(30,29,49) 119.6416 estimate D2E/DX2 ! ! A84 A(25,30,29) 120.6158 estimate D2E/DX2 ! ! A85 A(25,30,50) 119.43 estimate D2E/DX2 ! ! A86 A(29,30,50) 119.9461 estimate D2E/DX2 ! ! A87 A(1,51,6) 98.5762 estimate D2E/DX2 ! ! A88 A(1,51,7) 91.9285 estimate D2E/DX2 ! ! A89 A(1,51,8) 138.2967 estimate D2E/DX2 ! ! A90 A(1,51,9) 100.7402 estimate D2E/DX2 ! ! A91 A(1,51,10) 87.4288 estimate D2E/DX2 ! ! A92 A(1,51,11) 110.3466 estimate D2E/DX2 ! ! A93 A(1,51,12) 147.6385 estimate D2E/DX2 ! ! A94 A(6,51,7) 88.7938 estimate D2E/DX2 ! ! A95 A(6,51,8) 122.7472 estimate D2E/DX2 ! ! A96 A(6,51,9) 155.9054 estimate D2E/DX2 ! ! A97 A(6,51,10) 130.0624 estimate D2E/DX2 ! ! A98 A(6,51,11) 96.8459 estimate D2E/DX2 ! ! A99 A(6,51,12) 92.785 estimate D2E/DX2 ! ! A100 A(7,51,8) 94.1209 estimate D2E/DX2 ! ! A101 A(7,51,9) 104.7466 estimate D2E/DX2 ! ! A102 A(7,51,10) 140.8066 estimate D2E/DX2 ! ! A103 A(7,51,11) 155.7793 estimate D2E/DX2 ! ! A104 A(7,51,12) 118.646 estimate D2E/DX2 ! ! A105 A(8,51,10) 62.7842 estimate D2E/DX2 ! ! A106 A(8,51,11) 63.0462 estimate D2E/DX2 ! ! A107 A(9,51,11) 62.8937 estimate D2E/DX2 ! ! A108 A(9,51,12) 63.2931 estimate D2E/DX2 ! ! A109 A(10,51,12) 62.5053 estimate D2E/DX2 ! ! D1 D(51,1,2,3) -91.5993 estimate D2E/DX2 ! ! D2 D(2,1,51,6) 20.2474 estimate D2E/DX2 ! ! D3 D(2,1,51,7) -68.823 estimate D2E/DX2 ! ! D4 D(2,1,51,8) -167.2104 estimate D2E/DX2 ! ! D5 D(2,1,51,9) -174.2266 estimate D2E/DX2 ! ! D6 D(2,1,51,10) 150.3969 estimate D2E/DX2 ! ! D7 D(2,1,51,11) 120.8791 estimate D2E/DX2 ! ! D8 D(2,1,51,12) 129.5037 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 96.3704 estimate D2E/DX2 ! ! D10 D(2,3,4,5) -73.566 estimate D2E/DX2 ! ! D11 D(3,4,5,6) 86.8367 estimate D2E/DX2 ! ! D12 D(4,5,6,51) -108.166 estimate D2E/DX2 ! ! D13 D(5,6,51,1) 60.6522 estimate D2E/DX2 ! ! D14 D(5,6,51,7) 152.4209 estimate D2E/DX2 ! ! D15 D(5,6,51,8) -113.455 estimate D2E/DX2 ! ! D16 D(5,6,51,9) -82.37 estimate D2E/DX2 ! ! D17 D(5,6,51,10) -33.2209 estimate D2E/DX2 ! ! D18 D(5,6,51,11) -51.2029 estimate D2E/DX2 ! ! D19 D(5,6,51,12) -88.956 estimate D2E/DX2 ! ! D20 D(19,7,13,14) 140.3882 estimate D2E/DX2 ! ! D21 D(19,7,13,18) -42.0151 estimate D2E/DX2 ! ! D22 D(25,7,13,14) -108.2808 estimate D2E/DX2 ! ! D23 D(25,7,13,18) 69.3159 estimate D2E/DX2 ! ! D24 D(51,7,13,14) 11.2084 estimate D2E/DX2 ! ! D25 D(51,7,13,18) -171.1948 estimate D2E/DX2 ! ! D26 D(13,7,19,20) -44.51 estimate D2E/DX2 ! ! D27 D(13,7,19,24) 139.5104 estimate D2E/DX2 ! ! D28 D(25,7,19,20) -154.3356 estimate D2E/DX2 ! ! D29 D(25,7,19,24) 29.6847 estimate D2E/DX2 ! ! D30 D(51,7,19,20) 82.7035 estimate D2E/DX2 ! ! D31 D(51,7,19,24) -93.2762 estimate D2E/DX2 ! ! D32 D(13,7,25,26) 1.4865 estimate D2E/DX2 ! ! D33 D(13,7,25,30) 178.2394 estimate D2E/DX2 ! ! D34 D(19,7,25,26) 109.6855 estimate D2E/DX2 ! ! D35 D(19,7,25,30) -73.5616 estimate D2E/DX2 ! ! D36 D(51,7,25,26) -121.8935 estimate D2E/DX2 ! ! D37 D(51,7,25,30) 54.8595 estimate D2E/DX2 ! ! D38 D(13,7,51,1) 154.3858 estimate D2E/DX2 ! ! D39 D(13,7,51,6) 55.8439 estimate D2E/DX2 ! ! D40 D(13,7,51,8) -66.9037 estimate D2E/DX2 ! ! D41 D(13,7,51,9) -103.9793 estimate D2E/DX2 ! ! D42 D(13,7,51,10) -117.3182 estimate D2E/DX2 ! ! D43 D(13,7,51,11) -48.2675 estimate D2E/DX2 ! ! D44 D(13,7,51,12) -36.6708 estimate D2E/DX2 ! ! D45 D(19,7,51,1) 33.3758 estimate D2E/DX2 ! ! D46 D(19,7,51,6) -65.1662 estimate D2E/DX2 ! ! D47 D(19,7,51,8) 172.0863 estimate D2E/DX2 ! ! D48 D(19,7,51,9) 135.0107 estimate D2E/DX2 ! ! D49 D(19,7,51,10) 121.6718 estimate D2E/DX2 ! ! D50 D(19,7,51,11) -169.2776 estimate D2E/DX2 ! ! D51 D(19,7,51,12) -157.6808 estimate D2E/DX2 ! ! D52 D(25,7,51,1) -88.4781 estimate D2E/DX2 ! ! D53 D(25,7,51,6) 172.9799 estimate D2E/DX2 ! ! D54 D(25,7,51,8) 50.2324 estimate D2E/DX2 ! ! D55 D(25,7,51,9) 13.1568 estimate D2E/DX2 ! ! D56 D(25,7,51,10) -0.1821 estimate D2E/DX2 ! ! D57 D(25,7,51,11) 68.8685 estimate D2E/DX2 ! ! D58 D(25,7,51,12) 80.4653 estimate D2E/DX2 ! ! D59 D(12,8,9,10) -1.3112 estimate D2E/DX2 ! ! D60 D(12,8,9,32) -179.2645 estimate D2E/DX2 ! ! D61 D(31,8,9,10) -179.4171 estimate D2E/DX2 ! ! D62 D(31,8,9,32) 2.6297 estimate D2E/DX2 ! ! D63 D(9,8,12,11) 1.0416 estimate D2E/DX2 ! ! D64 D(9,8,12,35) -177.9487 estimate D2E/DX2 ! ! D65 D(31,8,12,11) 179.1432 estimate D2E/DX2 ! ! D66 D(31,8,12,35) 0.153 estimate D2E/DX2 ! ! D67 D(31,8,51,1) 109.9534 estimate D2E/DX2 ! ! D68 D(31,8,51,6) -78.8241 estimate D2E/DX2 ! ! D69 D(31,8,51,7) 12.3931 estimate D2E/DX2 ! ! D70 D(31,8,51,10) 159.1871 estimate D2E/DX2 ! ! D71 D(31,8,51,11) -159.1494 estimate D2E/DX2 ! ! D72 D(8,9,10,11) 1.0948 estimate D2E/DX2 ! ! D73 D(8,9,10,33) 176.7942 estimate D2E/DX2 ! ! D74 D(32,9,10,11) 179.0502 estimate D2E/DX2 ! ! D75 D(32,9,10,33) -5.2505 estimate D2E/DX2 ! ! D76 D(32,9,51,1) 50.9819 estimate D2E/DX2 ! ! D77 D(32,9,51,6) -166.2747 estimate D2E/DX2 ! ! D78 D(32,9,51,7) -43.9139 estimate D2E/DX2 ! ! D79 D(32,9,51,11) 158.4681 estimate D2E/DX2 ! ! D80 D(32,9,51,12) -158.9067 estimate D2E/DX2 ! ! D81 D(9,10,11,12) -0.4569 estimate D2E/DX2 ! ! D82 D(9,10,11,34) 177.1453 estimate D2E/DX2 ! ! D83 D(33,10,11,12) -176.1363 estimate D2E/DX2 ! ! D84 D(33,10,11,34) 1.4659 estimate D2E/DX2 ! ! D85 D(33,10,51,1) -8.6148 estimate D2E/DX2 ! ! D86 D(33,10,51,6) 90.4341 estimate D2E/DX2 ! ! D87 D(33,10,51,7) -98.5135 estimate D2E/DX2 ! ! D88 D(33,10,51,8) -158.3252 estimate D2E/DX2 ! ! D89 D(33,10,51,12) 158.9584 estimate D2E/DX2 ! ! D90 D(10,11,12,8) -0.364 estimate D2E/DX2 ! ! D91 D(10,11,12,35) 178.6369 estimate D2E/DX2 ! ! D92 D(34,11,12,8) -177.9763 estimate D2E/DX2 ! ! D93 D(34,11,12,35) 1.0245 estimate D2E/DX2 ! ! D94 D(34,11,51,1) -66.8847 estimate D2E/DX2 ! ! D95 D(34,11,51,6) 34.9279 estimate D2E/DX2 ! ! D96 D(34,11,51,7) 137.3549 estimate D2E/DX2 ! ! D97 D(34,11,51,8) 158.3061 estimate D2E/DX2 ! ! D98 D(34,11,51,9) -158.8023 estimate D2E/DX2 ! ! D99 D(35,12,51,1) -134.5477 estimate D2E/DX2 ! ! D100 D(35,12,51,6) -23.7115 estimate D2E/DX2 ! ! D101 D(35,12,51,7) 66.435 estimate D2E/DX2 ! ! D102 D(35,12,51,9) 159.2931 estimate D2E/DX2 ! ! D103 D(35,12,51,10) -158.2278 estimate D2E/DX2 ! ! D104 D(7,13,14,15) 177.7599 estimate D2E/DX2 ! ! D105 D(7,13,14,36) -3.2355 estimate D2E/DX2 ! ! D106 D(18,13,14,15) 0.1608 estimate D2E/DX2 ! ! D107 D(18,13,14,36) 179.1654 estimate D2E/DX2 ! ! D108 D(7,13,18,17) -177.5818 estimate D2E/DX2 ! ! D109 D(7,13,18,40) 1.9549 estimate D2E/DX2 ! ! D110 D(14,13,18,17) 0.0787 estimate D2E/DX2 ! ! D111 D(14,13,18,40) 179.6154 estimate D2E/DX2 ! ! D112 D(13,14,15,16) -0.2005 estimate D2E/DX2 ! ! D113 D(13,14,15,37) 179.4927 estimate D2E/DX2 ! ! D114 D(36,14,15,16) -179.2049 estimate D2E/DX2 ! ! D115 D(36,14,15,37) 0.4882 estimate D2E/DX2 ! ! D116 D(14,15,16,17) -0.0002 estimate D2E/DX2 ! ! D117 D(14,15,16,38) 179.8816 estimate D2E/DX2 ! ! D118 D(37,15,16,17) -179.6914 estimate D2E/DX2 ! ! D119 D(37,15,16,38) 0.1904 estimate D2E/DX2 ! ! D120 D(15,16,17,18) 0.2389 estimate D2E/DX2 ! ! D121 D(15,16,17,39) -179.8465 estimate D2E/DX2 ! ! D122 D(38,16,17,18) -179.643 estimate D2E/DX2 ! ! D123 D(38,16,17,39) 0.2716 estimate D2E/DX2 ! ! D124 D(16,17,18,13) -0.2784 estimate D2E/DX2 ! ! D125 D(16,17,18,40) -179.8138 estimate D2E/DX2 ! ! D126 D(39,17,18,13) 179.8066 estimate D2E/DX2 ! ! D127 D(39,17,18,40) 0.2712 estimate D2E/DX2 ! ! D128 D(7,19,20,21) -176.3136 estimate D2E/DX2 ! ! D129 D(7,19,20,41) 3.8445 estimate D2E/DX2 ! ! D130 D(24,19,20,21) -0.1794 estimate D2E/DX2 ! ! D131 D(24,19,20,41) 179.9786 estimate D2E/DX2 ! ! D132 D(7,19,24,23) 175.9682 estimate D2E/DX2 ! ! D133 D(7,19,24,45) -4.3741 estimate D2E/DX2 ! ! D134 D(20,19,24,23) 0.0237 estimate D2E/DX2 ! ! D135 D(20,19,24,45) 179.6814 estimate D2E/DX2 ! ! D136 D(19,20,21,22) 0.3814 estimate D2E/DX2 ! ! D137 D(19,20,21,42) -179.7225 estimate D2E/DX2 ! ! D138 D(41,20,21,22) -179.7764 estimate D2E/DX2 ! ! D139 D(41,20,21,42) 0.1198 estimate D2E/DX2 ! ! D140 D(20,21,22,23) -0.4245 estimate D2E/DX2 ! ! D141 D(20,21,22,43) 179.9168 estimate D2E/DX2 ! ! D142 D(42,21,22,23) 179.6801 estimate D2E/DX2 ! ! D143 D(42,21,22,43) 0.0214 estimate D2E/DX2 ! ! D144 D(21,22,23,24) 0.2695 estimate D2E/DX2 ! ! D145 D(21,22,23,44) -179.4631 estimate D2E/DX2 ! ! D146 D(43,22,23,24) 179.9282 estimate D2E/DX2 ! ! D147 D(43,22,23,44) 0.1957 estimate D2E/DX2 ! ! D148 D(22,23,24,19) -0.0699 estimate D2E/DX2 ! ! D149 D(22,23,24,45) -179.7321 estimate D2E/DX2 ! ! D150 D(44,23,24,19) 179.6646 estimate D2E/DX2 ! ! D151 D(44,23,24,45) 0.0025 estimate D2E/DX2 ! ! D152 D(7,25,26,27) 177.8043 estimate D2E/DX2 ! ! D153 D(7,25,26,46) -1.6711 estimate D2E/DX2 ! ! D154 D(30,25,26,27) 1.0593 estimate D2E/DX2 ! ! D155 D(30,25,26,46) -178.4161 estimate D2E/DX2 ! ! D156 D(7,25,30,29) -178.7393 estimate D2E/DX2 ! ! D157 D(7,25,30,50) 0.2243 estimate D2E/DX2 ! ! D158 D(26,25,30,29) -1.8674 estimate D2E/DX2 ! ! D159 D(26,25,30,50) 177.0963 estimate D2E/DX2 ! ! D160 D(25,26,27,28) 0.3195 estimate D2E/DX2 ! ! D161 D(25,26,27,47) -179.6777 estimate D2E/DX2 ! ! D162 D(46,26,27,28) 179.8017 estimate D2E/DX2 ! ! D163 D(46,26,27,47) -0.1954 estimate D2E/DX2 ! ! D164 D(26,27,28,29) -0.9145 estimate D2E/DX2 ! ! D165 D(26,27,28,48) 179.7639 estimate D2E/DX2 ! ! D166 D(47,27,28,29) 179.0826 estimate D2E/DX2 ! ! D167 D(47,27,28,48) -0.239 estimate D2E/DX2 ! ! D168 D(27,28,29,30) 0.1098 estimate D2E/DX2 ! ! D169 D(27,28,29,49) -179.1477 estimate D2E/DX2 ! ! D170 D(48,28,29,30) 179.4318 estimate D2E/DX2 ! ! D171 D(48,28,29,49) 0.1743 estimate D2E/DX2 ! ! D172 D(28,29,30,25) 1.2938 estimate D2E/DX2 ! ! D173 D(28,29,30,50) -177.6646 estimate D2E/DX2 ! ! D174 D(49,29,30,25) -179.4441 estimate D2E/DX2 ! ! D175 D(49,29,30,50) 1.5975 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= 306 maximum allowed number of steps= 306. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H20PRhS6 Framework group C1[X(C23H20PRhS6)] Deg. of freedom 147 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 16 0 -1.391100 -0.336336 -1.897025 2 16 0 -2.504484 1.296586 -1.457744 3 16 0 -4.412027 0.640871 -1.016668 4 16 0 -4.470133 0.508508 1.020488 5 16 0 -3.360081 -1.153340 1.521034 6 16 0 -1.420034 -0.559050 1.681101 7 15 0 1.240679 0.375922 0.053473 8 6 0 1.395674 -2.914651 0.070324 9 6 0 0.944666 -2.915212 -1.296519 10 6 0 -0.435550 -3.317801 -1.291987 11 6 0 -0.845719 -3.538931 0.050147 12 6 0 0.292969 -3.282905 0.900421 13 6 0 2.006749 0.557829 1.700832 14 6 0 1.912836 -0.450577 2.673884 15 6 0 2.550766 -0.302495 3.913275 16 6 0 3.290266 0.852159 4.187298 17 6 0 3.393914 1.863921 3.220388 18 6 0 2.755039 1.720227 1.987332 19 6 0 0.581984 2.048467 -0.261025 20 6 0 -0.101233 2.701134 0.786060 21 6 0 -0.692239 3.950167 0.576543 22 6 0 -0.617041 4.561757 -0.681605 23 6 0 0.059916 3.921496 -1.726147 24 6 0 0.656308 2.671553 -1.519902 25 6 0 2.649431 0.138585 -1.092895 26 6 0 3.984467 0.091993 -0.649701 27 6 0 5.024500 -0.137651 -1.561282 28 6 0 4.747631 -0.316067 -2.920178 29 6 0 3.419388 -0.283818 -3.369252 30 6 0 2.378349 -0.072002 -2.462400 31 1 0 2.396368 -2.646514 0.413444 32 1 0 1.546103 -2.688688 -2.174042 33 1 0 -1.079056 -3.369286 -2.169484 34 1 0 -1.845683 -3.809999 0.383221 35 1 0 0.296602 -3.344889 1.987291 36 1 0 1.326026 -1.347994 2.469722 37 1 0 2.462448 -1.091299 4.664204 38 1 0 3.786105 0.968555 5.154382 39 1 0 3.972912 2.766854 3.429409 40 1 0 2.839485 2.509198 1.233005 41 1 0 -0.167826 2.229356 1.770014 42 1 0 -1.214205 4.444993 1.399411 43 1 0 -1.080456 5.537978 -0.845721 44 1 0 0.130739 4.395735 -2.708253 45 1 0 1.183261 2.190639 -2.345453 46 1 0 4.222504 0.225435 0.407605 47 1 0 6.055364 -0.176181 -1.200303 48 1 0 5.561671 -0.491030 -3.628141 49 1 0 3.191941 -0.436093 -4.427332 50 1 0 1.339963 -0.085383 -2.809449 51 45 0 -0.193936 -1.401313 -0.151695 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1336555 0.0910753 0.0863058 Standard basis: def2TZVPP (5D, 7F) There are 1535 symmetry adapted cartesian basis functions of A symmetry. There are 1343 symmetry adapted basis functions of A symmetry. 1343 basis functions, 2095 primitive gaussians, 1535 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 5026.4900665375 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 51. 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= 118828 NPrTT= 347352 LenC2= 97896 LenP2D= 195948. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1343 RedAO= T EigKep= 5.68D-06 NBF= 1343 NBsUse= 1343 1.00D-06 EigRej= -1.00D+00 NBFU= 1343 Defaulting to unpruned grid for atomic number 45. ExpMin= 3.70D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+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 Defaulting to unpruned grid for atomic number 45. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Inv3: Mode=1 IEnd= 47068563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1150. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2408 2244. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 549. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1665 1441. EnCoef did 4 forward-backward iterations EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.02295 SCF Done: E(RMN15L) = -3728.66377064 A.U. after 17 cycles NFock= 17 Conv=0.67D-08 -V/T= 2.0226 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.62576 -88.62441 -88.62341 -88.62205 -88.58681 Alpha occ. eigenvalues -- -88.58538 -76.87274 -10.18671 -10.18475 -10.18214 Alpha occ. eigenvalues -- -10.17718 -10.17696 -10.16880 -10.16677 -10.16319 Alpha occ. eigenvalues -- -10.16073 -10.16066 -10.15958 -10.15849 -10.15691 Alpha occ. eigenvalues -- -10.15516 -10.15501 -10.15500 -10.15429 -10.15419 Alpha occ. eigenvalues -- -10.15414 -10.15366 -10.15071 -10.14932 -10.14868 Alpha occ. eigenvalues -- -7.95919 -7.95793 -7.95601 -7.95442 -7.92106 Alpha occ. eigenvalues -- -7.91967 -6.61125 -5.90035 -5.89898 -5.89724 Alpha occ. eigenvalues -- -5.89578 -5.89542 -5.89417 -5.89214 -5.89045 Alpha occ. eigenvalues -- -5.88768 -5.88648 -5.88457 -5.88297 -5.86250 Alpha occ. eigenvalues -- -5.86105 -5.85558 -5.85408 -5.85066 -5.84945 Alpha occ. eigenvalues -- -4.73411 -4.73371 -4.73091 -3.27454 -2.03053 Alpha occ. eigenvalues -- -2.01443 -2.01363 -0.91467 -0.87693 -0.86864 Alpha occ. eigenvalues -- -0.86463 -0.82225 -0.78607 -0.77694 -0.75975 Alpha occ. eigenvalues -- -0.75865 -0.75616 -0.75177 -0.75055 -0.74045 Alpha occ. eigenvalues -- -0.73499 -0.72703 -0.65799 -0.65280 -0.61282 Alpha occ. eigenvalues -- -0.60800 -0.60346 -0.59767 -0.59716 -0.58650 Alpha occ. eigenvalues -- -0.55854 -0.55630 -0.55529 -0.53791 -0.53036 Alpha occ. eigenvalues -- -0.51062 -0.50753 -0.49055 -0.45308 -0.44996 Alpha occ. eigenvalues -- -0.44612 -0.44091 -0.43844 -0.43420 -0.42329 Alpha occ. eigenvalues -- -0.41557 -0.41314 -0.41210 -0.41111 -0.40692 Alpha occ. eigenvalues -- -0.40639 -0.40046 -0.39679 -0.38954 -0.38439 Alpha occ. eigenvalues -- -0.38333 -0.37589 -0.37278 -0.36745 -0.36357 Alpha occ. eigenvalues -- -0.36072 -0.35262 -0.33709 -0.33503 -0.33275 Alpha occ. eigenvalues -- -0.32938 -0.32623 -0.32260 -0.32088 -0.31822 Alpha occ. eigenvalues -- -0.31038 -0.30387 -0.28931 -0.28529 -0.27093 Alpha occ. eigenvalues -- -0.26186 -0.25736 -0.25471 -0.25216 -0.24991 Alpha occ. eigenvalues -- -0.24808 -0.24411 -0.23573 -0.22332 -0.21382 Alpha occ. eigenvalues -- -0.20337 -0.19997 -0.19015 Alpha virt. eigenvalues -- -0.09549 -0.09069 -0.06802 -0.05494 -0.05240 Alpha virt. eigenvalues -- -0.05093 -0.04671 -0.04001 -0.03795 -0.03086 Alpha virt. eigenvalues -- -0.02047 -0.01557 -0.01124 0.01100 0.01521 Alpha virt. eigenvalues -- 0.01771 0.02525 0.03114 0.03652 0.04023 Alpha virt. eigenvalues -- 0.05180 0.05768 0.06013 0.06598 0.06829 Alpha virt. eigenvalues -- 0.07204 0.07649 0.08273 0.08463 0.08847 Alpha virt. eigenvalues -- 0.09461 0.09756 0.09913 0.10350 0.10677 Alpha virt. eigenvalues -- 0.11157 0.11506 0.12064 0.12397 0.12583 Alpha virt. eigenvalues -- 0.13022 0.13801 0.14022 0.14458 0.14743 Alpha virt. eigenvalues -- 0.14875 0.15027 0.15441 0.16024 0.16396 Alpha virt. eigenvalues -- 0.16602 0.17054 0.17566 0.17860 0.18008 Alpha virt. eigenvalues -- 0.18190 0.18459 0.18644 0.19065 0.19610 Alpha virt. eigenvalues -- 0.19707 0.20019 0.20233 0.20660 0.21187 Alpha virt. eigenvalues -- 0.21229 0.21830 0.21974 0.22216 0.22492 Alpha virt. eigenvalues -- 0.22806 0.23124 0.23340 0.23538 0.23737 Alpha virt. eigenvalues -- 0.24203 0.24383 0.24582 0.24672 0.25050 Alpha virt. eigenvalues -- 0.25243 0.25447 0.26056 0.26187 0.26230 Alpha virt. eigenvalues -- 0.26562 0.26925 0.27429 0.27947 0.28559 Alpha virt. eigenvalues -- 0.28631 0.28894 0.29356 0.29466 0.30175 Alpha virt. eigenvalues -- 0.30516 0.30847 0.31048 0.31270 0.31528 Alpha virt. eigenvalues -- 0.31951 0.32160 0.32424 0.32960 0.33059 Alpha virt. eigenvalues -- 0.33302 0.33582 0.33969 0.34129 0.34617 Alpha virt. eigenvalues -- 0.34912 0.35042 0.35564 0.35821 0.36001 Alpha virt. eigenvalues -- 0.36437 0.36457 0.36984 0.37543 0.37845 Alpha virt. eigenvalues -- 0.37859 0.37935 0.38358 0.38550 0.39198 Alpha virt. eigenvalues -- 0.39500 0.39634 0.39859 0.40403 0.40841 Alpha virt. eigenvalues -- 0.40860 0.41186 0.41613 0.41895 0.42176 Alpha virt. eigenvalues -- 0.42421 0.42747 0.42889 0.43271 0.43630 Alpha virt. eigenvalues -- 0.43858 0.44138 0.44260 0.44607 0.44739 Alpha virt. eigenvalues -- 0.45187 0.45480 0.45718 0.45957 0.46383 Alpha virt. eigenvalues -- 0.46798 0.47383 0.47457 0.47621 0.48059 Alpha virt. eigenvalues -- 0.48337 0.48615 0.48848 0.49162 0.49576 Alpha virt. eigenvalues -- 0.49676 0.50095 0.50348 0.50613 0.50756 Alpha virt. eigenvalues -- 0.51085 0.51658 0.51896 0.52308 0.52783 Alpha virt. eigenvalues -- 0.52886 0.53228 0.53441 0.53724 0.53986 Alpha virt. eigenvalues -- 0.54572 0.54783 0.55087 0.55658 0.55937 Alpha virt. eigenvalues -- 0.56362 0.56907 0.57476 0.57797 0.58089 Alpha virt. eigenvalues -- 0.58512 0.58832 0.58985 0.59630 0.59751 Alpha virt. eigenvalues -- 0.60306 0.61084 0.61154 0.61863 0.61896 Alpha virt. eigenvalues -- 0.62085 0.62911 0.63378 0.63662 0.63982 Alpha virt. eigenvalues -- 0.64392 0.64924 0.65265 0.66091 0.66130 Alpha virt. eigenvalues -- 0.66300 0.66921 0.67409 0.67928 0.68315 Alpha virt. eigenvalues -- 0.68542 0.69153 0.69219 0.69608 0.69942 Alpha virt. eigenvalues -- 0.70145 0.70781 0.70896 0.71281 0.71341 Alpha virt. eigenvalues -- 0.71569 0.72146 0.72500 0.72646 0.72989 Alpha virt. eigenvalues -- 0.73157 0.73641 0.74396 0.74878 0.75419 Alpha virt. eigenvalues -- 0.75640 0.76098 0.76701 0.76809 0.77012 Alpha virt. eigenvalues -- 0.77655 0.78070 0.78692 0.78823 0.79200 Alpha virt. eigenvalues -- 0.79856 0.80905 0.81209 0.81657 0.81694 Alpha virt. eigenvalues -- 0.82281 0.82844 0.83484 0.83669 0.84197 Alpha virt. eigenvalues -- 0.85044 0.85574 0.85778 0.86051 0.86882 Alpha virt. eigenvalues -- 0.87423 0.87827 0.88460 0.88682 0.89229 Alpha virt. eigenvalues -- 0.89971 0.90190 0.91007 0.91957 0.92214 Alpha virt. eigenvalues -- 0.92566 0.93023 0.93116 0.93798 0.94005 Alpha virt. eigenvalues -- 0.94653 0.94979 0.95203 0.96046 0.96725 Alpha virt. eigenvalues -- 0.97124 0.97898 0.98430 0.98817 0.99424 Alpha virt. eigenvalues -- 1.00664 1.01132 1.01403 1.01560 1.01924 Alpha virt. eigenvalues -- 1.02862 1.03309 1.03656 1.04258 1.04575 Alpha virt. eigenvalues -- 1.04993 1.05136 1.05491 1.06359 1.06944 Alpha virt. eigenvalues -- 1.07060 1.07308 1.07772 1.08181 1.08645 Alpha virt. eigenvalues -- 1.08792 1.09240 1.09598 1.10327 1.11223 Alpha virt. eigenvalues -- 1.11908 1.12259 1.12758 1.13107 1.13643 Alpha virt. eigenvalues -- 1.14449 1.14743 1.15178 1.15317 1.15817 Alpha virt. eigenvalues -- 1.16295 1.16908 1.17578 1.18019 1.18159 Alpha virt. eigenvalues -- 1.18308 1.18968 1.19106 1.19510 1.20372 Alpha virt. eigenvalues -- 1.20680 1.21373 1.22241 1.23034 1.23547 Alpha virt. eigenvalues -- 1.24041 1.25068 1.25814 1.26040 1.26877 Alpha virt. eigenvalues -- 1.27222 1.28160 1.28430 1.28892 1.29123 Alpha virt. eigenvalues -- 1.29576 1.29774 1.30572 1.30706 1.31005 Alpha virt. eigenvalues -- 1.31699 1.32790 1.33204 1.33257 1.33965 Alpha virt. eigenvalues -- 1.34272 1.34561 1.35058 1.35714 1.35944 Alpha virt. eigenvalues -- 1.36279 1.36390 1.36700 1.37185 1.38316 Alpha virt. eigenvalues -- 1.38569 1.38874 1.39302 1.39423 1.40570 Alpha virt. eigenvalues -- 1.40799 1.40996 1.41526 1.41770 1.42091 Alpha virt. eigenvalues -- 1.42644 1.42929 1.43138 1.43588 1.43938 Alpha virt. eigenvalues -- 1.44385 1.44507 1.44729 1.45353 1.45531 Alpha virt. eigenvalues -- 1.46667 1.46831 1.47239 1.47467 1.47963 Alpha virt. eigenvalues -- 1.48286 1.48940 1.49198 1.49770 1.50124 Alpha virt. eigenvalues -- 1.50521 1.50937 1.51030 1.51907 1.52273 Alpha virt. eigenvalues -- 1.52663 1.53027 1.53298 1.53965 1.54943 Alpha virt. eigenvalues -- 1.55266 1.55467 1.56045 1.56630 1.56745 Alpha virt. eigenvalues -- 1.57489 1.58056 1.58156 1.58485 1.58779 Alpha virt. eigenvalues -- 1.59426 1.59858 1.60206 1.60709 1.60876 Alpha virt. eigenvalues -- 1.61004 1.61404 1.61931 1.62247 1.62739 Alpha virt. eigenvalues -- 1.62830 1.63177 1.63376 1.63776 1.63989 Alpha virt. eigenvalues -- 1.65180 1.65455 1.66028 1.66618 1.66954 Alpha virt. eigenvalues -- 1.67169 1.67284 1.67854 1.68239 1.68365 Alpha virt. eigenvalues -- 1.69143 1.69233 1.69669 1.70061 1.70375 Alpha virt. eigenvalues -- 1.70646 1.70858 1.71084 1.71508 1.72280 Alpha virt. eigenvalues -- 1.72542 1.72973 1.73415 1.73603 1.73858 Alpha virt. eigenvalues -- 1.74504 1.74886 1.75286 1.75497 1.76023 Alpha virt. eigenvalues -- 1.76342 1.76686 1.77068 1.77308 1.77680 Alpha virt. eigenvalues -- 1.77736 1.78696 1.78703 1.79080 1.79218 Alpha virt. eigenvalues -- 1.79705 1.80618 1.80857 1.81300 1.81979 Alpha virt. eigenvalues -- 1.82074 1.82352 1.82661 1.83041 1.83276 Alpha virt. eigenvalues -- 1.84054 1.84504 1.84577 1.85225 1.85665 Alpha virt. eigenvalues -- 1.85958 1.86732 1.87016 1.87403 1.87835 Alpha virt. eigenvalues -- 1.88531 1.88982 1.89390 1.90161 1.90740 Alpha virt. eigenvalues -- 1.90861 1.91325 1.91564 1.91655 1.92137 Alpha virt. eigenvalues -- 1.93242 1.93361 1.93966 1.94687 1.94849 Alpha virt. eigenvalues -- 1.95482 1.96204 1.96311 1.96464 1.96866 Alpha virt. eigenvalues -- 1.97087 1.97234 1.98082 1.98612 1.99086 Alpha virt. eigenvalues -- 1.99858 1.99931 2.00172 2.01196 2.01724 Alpha virt. eigenvalues -- 2.01969 2.02891 2.03221 2.03893 2.04448 Alpha virt. eigenvalues -- 2.05087 2.05656 2.06464 2.07004 2.07753 Alpha virt. eigenvalues -- 2.08302 2.08796 2.09684 2.09838 2.10418 Alpha virt. eigenvalues -- 2.10645 2.11610 2.11806 2.11888 2.12694 Alpha virt. eigenvalues -- 2.13493 2.14017 2.14672 2.14836 2.15231 Alpha virt. eigenvalues -- 2.15617 2.16443 2.16600 2.17652 2.18240 Alpha virt. eigenvalues -- 2.19024 2.19234 2.19851 2.20568 2.20946 Alpha virt. eigenvalues -- 2.21625 2.21788 2.22606 2.23024 2.23682 Alpha virt. eigenvalues -- 2.23769 2.24602 2.25041 2.25496 2.25761 Alpha virt. eigenvalues -- 2.26416 2.26789 2.28641 2.29320 2.29640 Alpha virt. eigenvalues -- 2.31130 2.31770 2.32234 2.33013 2.33631 Alpha virt. eigenvalues -- 2.34647 2.34688 2.35599 2.36658 2.37741 Alpha virt. eigenvalues -- 2.38243 2.38296 2.39471 2.40533 2.40894 Alpha virt. eigenvalues -- 2.41182 2.42191 2.42894 2.44047 2.44508 Alpha virt. eigenvalues -- 2.44673 2.45707 2.46717 2.47049 2.48054 Alpha virt. eigenvalues -- 2.48721 2.49311 2.49514 2.49811 2.50845 Alpha virt. eigenvalues -- 2.51411 2.51621 2.52147 2.53267 2.54798 Alpha virt. eigenvalues -- 2.55812 2.56822 2.57083 2.57867 2.59030 Alpha virt. eigenvalues -- 2.59176 2.59619 2.60526 2.60582 2.61102 Alpha virt. eigenvalues -- 2.61525 2.61828 2.62387 2.62507 2.63211 Alpha virt. eigenvalues -- 2.63601 2.64151 2.64941 2.65665 2.66783 Alpha virt. eigenvalues -- 2.67094 2.67721 2.68489 2.70052 2.70466 Alpha virt. eigenvalues -- 2.70762 2.72069 2.72780 2.73415 2.74973 Alpha virt. eigenvalues -- 2.75827 2.76769 2.77929 2.78731 2.79417 Alpha virt. eigenvalues -- 2.80395 2.81305 2.81827 2.82433 2.82826 Alpha virt. eigenvalues -- 2.84173 2.84954 2.85672 2.85846 2.86163 Alpha virt. eigenvalues -- 2.86455 2.86622 2.87404 2.87654 2.88068 Alpha virt. eigenvalues -- 2.88535 2.88867 2.89916 2.90070 2.90375 Alpha virt. eigenvalues -- 2.91306 2.91664 2.92762 2.93367 2.93646 Alpha virt. eigenvalues -- 2.94380 2.94983 2.95261 2.96804 2.97007 Alpha virt. eigenvalues -- 2.98490 2.98830 2.99721 3.00168 3.01433 Alpha virt. eigenvalues -- 3.01952 3.02178 3.02383 3.03167 3.04575 Alpha virt. eigenvalues -- 3.05363 3.05616 3.06870 3.07055 3.07701 Alpha virt. eigenvalues -- 3.07935 3.08793 3.09248 3.09941 3.10488 Alpha virt. eigenvalues -- 3.10781 3.11663 3.12221 3.13028 3.13747 Alpha virt. eigenvalues -- 3.14163 3.15653 3.16293 3.16850 3.17342 Alpha virt. eigenvalues -- 3.17849 3.17910 3.18676 3.19113 3.19867 Alpha virt. eigenvalues -- 3.20310 3.20452 3.20992 3.21371 3.21560 Alpha virt. eigenvalues -- 3.22009 3.22270 3.23237 3.23467 3.23609 Alpha virt. eigenvalues -- 3.24269 3.24503 3.25063 3.25532 3.25854 Alpha virt. eigenvalues -- 3.26173 3.26496 3.27294 3.27773 3.28236 Alpha virt. eigenvalues -- 3.29086 3.29289 3.30133 3.31342 3.31471 Alpha virt. eigenvalues -- 3.32089 3.32675 3.33474 3.33693 3.34028 Alpha virt. eigenvalues -- 3.34873 3.35121 3.35537 3.35992 3.36462 Alpha virt. eigenvalues -- 3.36918 3.37128 3.37555 3.38024 3.38698 Alpha virt. eigenvalues -- 3.39093 3.39153 3.39955 3.40375 3.40573 Alpha virt. eigenvalues -- 3.41682 3.42073 3.42358 3.42982 3.43091 Alpha virt. eigenvalues -- 3.43312 3.43987 3.44110 3.44557 3.45266 Alpha virt. eigenvalues -- 3.45557 3.45703 3.46069 3.46646 3.47127 Alpha virt. eigenvalues -- 3.48168 3.48428 3.49225 3.49572 3.49812 Alpha virt. eigenvalues -- 3.50236 3.50259 3.51613 3.51832 3.52787 Alpha virt. eigenvalues -- 3.53021 3.53274 3.54258 3.54715 3.55010 Alpha virt. eigenvalues -- 3.55568 3.56412 3.56681 3.56980 3.57295 Alpha virt. eigenvalues -- 3.57740 3.58870 3.59298 3.59636 3.59969 Alpha virt. eigenvalues -- 3.60307 3.60487 3.61256 3.61841 3.62406 Alpha virt. eigenvalues -- 3.62700 3.63747 3.64238 3.65122 3.65367 Alpha virt. eigenvalues -- 3.65589 3.66262 3.66856 3.67147 3.67865 Alpha virt. eigenvalues -- 3.68262 3.68380 3.69444 3.70026 3.70125 Alpha virt. eigenvalues -- 3.70710 3.71934 3.71965 3.72244 3.72944 Alpha virt. eigenvalues -- 3.73382 3.73983 3.74760 3.75166 3.75386 Alpha virt. eigenvalues -- 3.76378 3.76948 3.77781 3.78084 3.78517 Alpha virt. eigenvalues -- 3.79572 3.80157 3.80561 3.81066 3.81202 Alpha virt. eigenvalues -- 3.81961 3.83104 3.84460 3.84728 3.85072 Alpha virt. eigenvalues -- 3.86865 3.87989 3.88609 3.89916 3.90460 Alpha virt. eigenvalues -- 3.91416 3.91875 3.92636 3.92980 3.94157 Alpha virt. eigenvalues -- 3.94486 3.96692 3.97526 3.98044 3.98916 Alpha virt. eigenvalues -- 3.99514 4.00689 4.01259 4.03149 4.03281 Alpha virt. eigenvalues -- 4.04668 4.04721 4.05038 4.05353 4.05875 Alpha virt. eigenvalues -- 4.06247 4.06685 4.06965 4.07516 4.07966 Alpha virt. eigenvalues -- 4.08404 4.08890 4.09273 4.09701 4.11610 Alpha virt. eigenvalues -- 4.12382 4.12736 4.13956 4.14363 4.14704 Alpha virt. eigenvalues -- 4.15213 4.15668 4.16035 4.16472 4.16944 Alpha virt. eigenvalues -- 4.17029 4.17630 4.18267 4.18644 4.19227 Alpha virt. eigenvalues -- 4.20023 4.20119 4.20834 4.20930 4.21177 Alpha virt. eigenvalues -- 4.21564 4.22516 4.23282 4.23407 4.24297 Alpha virt. eigenvalues -- 4.24653 4.25753 4.29359 4.29739 4.30834 Alpha virt. eigenvalues -- 4.31957 4.32490 4.33557 4.34420 4.35012 Alpha virt. eigenvalues -- 4.37964 4.39918 4.40951 4.41175 4.41814 Alpha virt. eigenvalues -- 4.42328 4.43038 4.43411 4.43536 4.43965 Alpha virt. eigenvalues -- 4.44445 4.44698 4.45304 4.45549 4.46119 Alpha virt. eigenvalues -- 4.46570 4.46742 4.47680 4.48286 4.48420 Alpha virt. eigenvalues -- 4.49323 4.49670 4.50474 4.50891 4.51166 Alpha virt. eigenvalues -- 4.52180 4.52554 4.53625 4.54540 4.55148 Alpha virt. eigenvalues -- 4.55477 4.55936 4.56242 4.56442 4.56786 Alpha virt. eigenvalues -- 4.57200 4.57777 4.57974 4.58671 4.59145 Alpha virt. eigenvalues -- 4.59607 4.60349 4.60473 4.60647 4.60789 Alpha virt. eigenvalues -- 4.61960 4.62202 4.62850 4.63908 4.64177 Alpha virt. eigenvalues -- 4.65196 4.65840 4.66503 4.67576 4.67764 Alpha virt. eigenvalues -- 4.68771 4.69254 4.69715 4.70147 4.70365 Alpha virt. eigenvalues -- 4.70634 4.71000 4.71459 4.72263 4.73159 Alpha virt. eigenvalues -- 4.73762 4.74117 4.74408 4.74822 4.76009 Alpha virt. eigenvalues -- 4.76853 4.77283 4.77902 4.79625 4.80699 Alpha virt. eigenvalues -- 4.80870 4.81903 4.82502 4.84197 4.85143 Alpha virt. eigenvalues -- 4.85751 4.86024 4.86447 4.87101 4.87981 Alpha virt. eigenvalues -- 4.88899 4.89362 4.92279 4.95200 4.95660 Alpha virt. eigenvalues -- 4.96605 4.97262 4.97855 4.98904 4.99794 Alpha virt. eigenvalues -- 5.00304 5.01049 5.02282 5.02436 5.02689 Alpha virt. eigenvalues -- 5.02795 5.03773 5.04369 5.05439 5.06085 Alpha virt. eigenvalues -- 5.06203 5.07251 5.07972 5.08229 5.08978 Alpha virt. eigenvalues -- 5.09201 5.09585 5.10282 5.11077 5.11758 Alpha virt. eigenvalues -- 5.12354 5.12498 5.12974 5.13382 5.14760 Alpha virt. eigenvalues -- 5.15829 5.20591 5.22398 5.22497 5.22786 Alpha virt. eigenvalues -- 5.23205 5.23805 5.24323 5.25085 5.25540 Alpha virt. eigenvalues -- 5.27203 5.28017 5.30262 5.31777 5.34187 Alpha virt. eigenvalues -- 5.35125 5.35569 5.36031 5.36409 5.36678 Alpha virt. eigenvalues -- 5.37204 5.37371 5.37942 5.40227 5.49286 Alpha virt. eigenvalues -- 5.50910 5.51841 5.55027 5.55337 5.56499 Alpha virt. eigenvalues -- 5.57255 5.57601 5.58427 5.58720 5.59147 Alpha virt. eigenvalues -- 5.59734 5.60931 5.64065 5.64316 5.64946 Alpha virt. eigenvalues -- 5.65828 5.66997 5.67271 5.68697 5.69882 Alpha virt. eigenvalues -- 5.70101 5.70528 5.70999 5.72201 5.73257 Alpha virt. eigenvalues -- 5.73785 5.76172 5.76679 5.77766 5.78383 Alpha virt. eigenvalues -- 5.78850 5.80356 5.80577 5.82152 5.83151 Alpha virt. eigenvalues -- 5.86067 5.87332 5.91822 5.96400 5.98970 Alpha virt. eigenvalues -- 6.00112 6.02995 6.03392 6.04277 6.05346 Alpha virt. eigenvalues -- 6.06807 6.07376 6.10529 6.11000 6.11539 Alpha virt. eigenvalues -- 6.19857 6.21578 6.24177 6.25266 6.26946 Alpha virt. eigenvalues -- 6.27705 6.29953 6.32109 6.36934 6.40347 Alpha virt. eigenvalues -- 6.40771 6.41557 6.45048 6.53737 6.54723 Alpha virt. eigenvalues -- 6.56071 6.75778 6.79721 6.89766 6.91221 Alpha virt. eigenvalues -- 6.92482 6.95223 6.95680 6.95990 6.97264 Alpha virt. eigenvalues -- 6.97432 6.98934 6.99091 7.00162 7.01154 Alpha virt. eigenvalues -- 7.01676 7.02341 7.03085 7.03827 7.04857 Alpha virt. eigenvalues -- 7.05182 7.05607 7.05843 7.08467 7.08814 Alpha virt. eigenvalues -- 7.09488 7.10135 7.10442 7.11661 7.13320 Alpha virt. eigenvalues -- 7.16290 7.17223 7.19634 7.19992 7.21605 Alpha virt. eigenvalues -- 7.23391 7.28202 8.28165 8.31364 8.32206 Alpha virt. eigenvalues -- 9.14453 9.16907 9.18608 9.23265 9.28125 Alpha virt. eigenvalues -- 9.30986 9.33143 9.36084 9.40328 9.42428 Alpha virt. eigenvalues -- 9.46040 9.52707 9.55428 9.63158 9.69971 Alpha virt. eigenvalues -- 9.73793 9.74547 9.78987 16.84247 18.98042 Alpha virt. eigenvalues -- 19.01215 19.23246 19.34550 19.56904 19.62669 Alpha virt. eigenvalues -- 22.96407 22.98338 23.07841 23.15061 23.29098 Alpha virt. eigenvalues -- 23.30689 23.33684 23.39070 23.39238 23.39971 Alpha virt. eigenvalues -- 23.40782 23.42208 23.42463 23.43187 23.45250 Alpha virt. eigenvalues -- 23.48741 23.50669 23.50940 23.84101 23.85113 Alpha virt. eigenvalues -- 24.16851 24.20549 24.20719 31.44431 102.33029 Condensed to atoms (all electrons): Mulliken charges: 1 1 S -0.293106 2 S -0.034447 3 S -0.100419 4 S -0.082078 5 S -0.079527 6 S -0.277083 7 P 0.431523 8 C -0.143704 9 C -0.099850 10 C -0.049191 11 C -0.152683 12 C -0.029086 13 C 0.219787 14 C 0.062385 15 C -0.192620 16 C -0.085773 17 C -0.203349 18 C -0.333709 19 C 0.401128 20 C -0.207683 21 C -0.221550 22 C -0.071538 23 C -0.229651 24 C -0.185654 25 C 0.302055 26 C -0.183461 27 C -0.211579 28 C -0.088721 29 C -0.233034 30 C -0.131137 31 H 0.108371 32 H 0.122228 33 H 0.133612 34 H 0.128439 35 H 0.135771 36 H -0.041985 37 H 0.144810 38 H 0.135686 39 H 0.138959 40 H 0.140222 41 H 0.086995 42 H 0.136350 43 H 0.133253 44 H 0.138094 45 H 0.077835 46 H 0.092997 47 H 0.141996 48 H 0.136687 49 H 0.141249 50 H 0.045672 51 Rh 0.226516 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.293106 2 S -0.034447 3 S -0.100419 4 S -0.082078 5 S -0.079527 6 S -0.277083 7 P 0.431523 8 C -0.035333 9 C 0.022378 10 C 0.084421 11 C -0.024244 12 C 0.106685 13 C 0.219787 14 C 0.020400 15 C -0.047810 16 C 0.049913 17 C -0.064390 18 C -0.193487 19 C 0.401128 20 C -0.120688 21 C -0.085200 22 C 0.061715 23 C -0.091557 24 C -0.107819 25 C 0.302055 26 C -0.090464 27 C -0.069583 28 C 0.047966 29 C -0.091785 30 C -0.085465 51 Rh 0.226516 Electronic spatial extent (au): = 14643.1629 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 12.7467 Y= -2.1031 Z= 0.2424 Tot= 12.9213 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.8671 YY= -225.5347 ZZ= -233.9435 XY= -0.0668 XZ= 1.8658 YZ= 3.0967 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.0853 YY= 11.2470 ZZ= 2.8383 XY= -0.0668 XZ= 1.8658 YZ= 3.0967 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 165.5154 YYY= -51.6286 ZZZ= 4.8873 XYY= -30.6537 XXY= -30.0976 XXZ= -3.9193 XZZ= 95.1172 YZZ= -30.4831 YYZ= 0.0039 XYZ= 9.7139 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10073.9964 YYYY= -5226.7811 ZZZZ= -4605.1949 XXXY= 42.4520 XXXZ= -85.3562 YYYX= -22.4504 YYYZ= -47.0970 ZZZX= 95.7071 ZZZY= 36.6307 XXYY= -2647.8932 XXZZ= -2313.2263 YYZZ= -1653.6305 XXYZ= 129.1172 YYXZ= 60.2742 ZZXY= 9.3055 N-N= 5.026490066538D+03 E-N=-1.883125097746D+04 KE= 3.646129147985D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 118828 NPrTT= 347352 LenC2= 97896 LenP2D= 195948. 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=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000143617 0.000033646 -0.000022865 2 16 -0.000084641 -0.000015715 0.000015951 3 16 0.000022140 0.000045315 0.000006401 4 16 0.000036513 -0.000013585 -0.000016257 5 16 -0.000005506 -0.000005205 -0.000011087 6 16 -0.000012168 0.000028297 0.000042745 7 15 0.000049589 -0.000066977 0.000044050 8 6 -0.000006547 -0.000045355 -0.000125737 9 6 0.000014087 0.000097752 0.000051879 10 6 -0.000023082 -0.000042856 0.000039829 11 6 0.000057547 -0.000023087 -0.000015609 12 6 0.000075383 0.000116970 0.000084765 13 6 -0.000045093 -0.000044536 0.000009505 14 6 -0.000071207 0.000028136 0.000032870 15 6 0.000081733 -0.000002649 -0.000035626 16 6 0.000037347 -0.000007885 -0.000065078 17 6 0.000047087 -0.000044189 0.000011097 18 6 -0.000168343 0.000122407 0.000163392 19 6 -0.000031879 0.000032254 0.000060307 20 6 0.000047027 0.000022424 -0.000017070 21 6 -0.000049027 -0.000021470 -0.000007422 22 6 -0.000004746 -0.000011331 0.000039040 23 6 0.000035653 -0.000016715 0.000016468 24 6 0.000003586 -0.000001895 0.000024642 25 6 -0.000039027 -0.000000855 -0.000099461 26 6 0.000128313 0.000104077 0.000012962 27 6 0.000006105 0.000062472 -0.000080353 28 6 -0.000040929 0.000016188 0.000036502 29 6 0.000057443 -0.000025088 -0.000007768 30 6 0.000018035 -0.000000300 0.000067878 31 1 -0.000021851 0.000003488 0.000001679 32 1 -0.000034625 -0.000063343 0.000005083 33 1 -0.000029670 -0.000015159 0.000028780 34 1 -0.000002565 -0.000003572 0.000019060 35 1 -0.000017449 -0.000051046 0.000006342 36 1 0.000048118 0.000108367 0.000049897 37 1 0.000009024 0.000010091 0.000008287 38 1 -0.000035086 0.000018876 0.000019240 39 1 0.000002964 -0.000001236 0.000001242 40 1 0.000003090 -0.000026854 0.000018120 41 1 -0.000019920 -0.000001087 0.000007515 42 1 0.000007108 0.000016452 -0.000004235 43 1 -0.000004862 0.000002733 0.000009459 44 1 -0.000020462 -0.000026232 -0.000020341 45 1 0.000028547 -0.000097572 -0.000043247 46 1 0.000020824 -0.000104380 -0.000169164 47 1 0.000002611 -0.000032234 0.000008377 48 1 -0.000012106 -0.000012117 -0.000010026 49 1 0.000004867 0.000026167 -0.000007268 50 1 -0.000005752 0.000094635 -0.000010398 51 45 -0.000201817 -0.000166223 -0.000174354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201817 RMS 0.000056178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000387950 RMS 0.000055565 Search for a local minimum. Step number 1 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00260 0.00745 0.00822 0.00835 Eigenvalues --- 0.01479 0.01521 0.01529 0.01820 0.01974 Eigenvalues --- 0.01986 0.01989 0.02023 0.02034 0.02035 Eigenvalues --- 0.02037 0.02044 0.02048 0.02064 0.02067 Eigenvalues --- 0.02073 0.02075 0.02077 0.02083 0.02086 Eigenvalues --- 0.02088 0.02089 0.02091 0.02092 0.02092 Eigenvalues --- 0.02100 0.02102 0.02104 0.02105 0.02682 Eigenvalues --- 0.02936 0.02985 0.03069 0.03308 0.03343 Eigenvalues --- 0.03504 0.03551 0.03568 0.03609 0.03668 Eigenvalues --- 0.03708 0.03862 0.04624 0.05063 0.05786 Eigenvalues --- 0.06578 0.06757 0.08230 0.09048 0.09430 Eigenvalues --- 0.10601 0.11276 0.12638 0.13349 0.13722 Eigenvalues --- 0.14590 0.15351 0.15910 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16473 0.16811 Eigenvalues --- 0.18245 0.18905 0.19094 0.21998 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.23453 Eigenvalues --- 0.23459 0.23467 0.23772 0.24181 0.24251 Eigenvalues --- 0.24937 0.24951 0.24958 0.24977 0.27857 Eigenvalues --- 0.28359 0.29221 0.29929 0.30534 0.31245 Eigenvalues --- 0.31644 0.32380 0.34012 0.34249 0.34262 Eigenvalues --- 0.34441 0.34466 0.34468 0.34477 0.34478 Eigenvalues --- 0.34478 0.34479 0.34481 0.34491 0.34507 Eigenvalues --- 0.34588 0.34639 0.34659 0.34686 0.34884 Eigenvalues --- 0.34970 0.35013 0.35080 0.35317 0.40855 Eigenvalues --- 0.40894 0.40953 0.41159 0.41272 0.41276 Eigenvalues --- 0.44399 0.44503 0.44546 0.44872 0.44983 Eigenvalues --- 0.45027 0.45543 0.45552 0.45580 0.45863 Eigenvalues --- 0.45929 0.46004 RFO step: Lambda=-2.01781383D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01044043 RMS(Int)= 0.00002863 Iteration 2 RMS(Cart)= 0.00004936 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.82595 0.00004 0.00000 0.00015 0.00015 3.82610 R2 4.47732 -0.00001 0.00000 0.00000 0.00000 4.47732 R3 3.90183 -0.00006 0.00000 -0.00019 -0.00019 3.90164 R4 3.85935 -0.00001 0.00000 -0.00006 -0.00006 3.85929 R5 3.89325 0.00000 0.00000 -0.00005 -0.00005 3.89320 R6 3.84622 -0.00000 0.00000 -0.00002 -0.00002 3.84620 R7 4.46066 0.00003 0.00000 0.00019 0.00019 4.46085 R8 3.45037 0.00017 0.00000 0.00071 0.00071 3.45108 R9 3.44853 -0.00010 0.00000 -0.00042 -0.00042 3.44811 R10 3.46138 0.00025 0.00000 0.00107 0.00107 3.46245 R11 4.33352 0.00015 0.00000 0.00096 0.00096 4.33449 R12 2.71994 -0.00005 0.00000 -0.00011 -0.00011 2.71983 R13 2.69949 -0.00000 0.00000 0.00001 0.00001 2.69949 R14 2.06233 -0.00002 0.00000 -0.00006 -0.00006 2.06227 R15 4.16870 -0.00001 0.00000 0.00008 0.00008 4.16878 R16 2.71693 -0.00000 0.00000 0.00001 0.00001 2.71694 R17 2.05545 -0.00004 0.00000 -0.00010 -0.00010 2.05535 R18 4.18263 -0.00001 0.00000 -0.00022 -0.00022 4.18241 R19 2.68478 -0.00007 0.00000 -0.00014 -0.00014 2.68464 R20 2.05863 -0.00000 0.00000 -0.00001 -0.00001 2.05862 R21 4.23887 0.00002 0.00000 0.00016 0.00016 4.23903 R22 2.72876 0.00001 0.00000 0.00002 0.00002 2.72878 R23 2.05654 0.00001 0.00000 0.00003 0.00003 2.05657 R24 4.24031 0.00001 0.00000 0.00020 0.00020 4.24051 R25 2.05724 0.00001 0.00000 0.00002 0.00002 2.05726 R26 4.17643 0.00001 0.00000 -0.00012 -0.00012 4.17631 R27 2.65406 -0.00001 0.00000 -0.00003 -0.00003 2.65403 R28 2.66792 0.00006 0.00000 0.00014 0.00014 2.66807 R29 2.64897 0.00001 0.00000 0.00002 0.00002 2.64899 R30 2.06265 -0.00012 0.00000 -0.00035 -0.00035 2.06229 R31 2.64236 -0.00005 0.00000 -0.00012 -0.00012 2.64224 R32 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R33 2.65190 -0.00008 0.00000 -0.00018 -0.00018 2.65172 R34 2.06548 0.00000 0.00000 0.00001 0.00001 2.06549 R35 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R36 2.06510 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R37 2.06890 -0.00003 0.00000 -0.00010 -0.00010 2.06880 R38 2.66522 -0.00002 0.00000 -0.00004 -0.00004 2.66518 R39 2.65809 -0.00008 0.00000 -0.00018 -0.00018 2.65792 R40 2.64107 0.00000 0.00000 0.00001 0.00001 2.64108 R41 2.06592 0.00001 0.00000 0.00002 0.00002 2.06595 R42 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R43 2.06527 -0.00000 0.00000 -0.00000 -0.00000 2.06526 R44 2.64513 0.00004 0.00000 0.00009 0.00009 2.64522 R45 2.06551 0.00000 0.00000 0.00001 0.00001 2.06552 R46 2.64601 -0.00004 0.00000 -0.00010 -0.00010 2.64591 R47 2.06530 0.00001 0.00000 0.00002 0.00002 2.06532 R48 2.06187 0.00009 0.00000 0.00026 0.00026 2.06214 R49 2.65969 0.00013 0.00000 0.00031 0.00031 2.66001 R50 2.66805 -0.00003 0.00000 -0.00006 -0.00006 2.66798 R51 2.64925 0.00002 0.00000 0.00006 0.00006 2.64931 R52 2.06349 -0.00017 0.00000 -0.00049 -0.00049 2.06300 R53 2.64230 -0.00007 0.00000 -0.00016 -0.00016 2.64214 R54 2.06532 0.00001 0.00000 0.00003 0.00003 2.06534 R55 2.65029 -0.00008 0.00000 -0.00020 -0.00020 2.65010 R56 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R57 2.63954 0.00002 0.00000 0.00004 0.00004 2.63959 R58 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R59 2.06911 0.00001 0.00000 0.00001 0.00001 2.06913 A1 2.07210 -0.00001 0.00000 0.00023 0.00023 2.07233 A2 1.87367 0.00004 0.00000 0.00045 0.00045 1.87412 A3 1.83377 -0.00003 0.00000 -0.00012 -0.00012 1.83365 A4 1.85386 0.00005 0.00000 0.00014 0.00014 1.85400 A5 1.87251 -0.00005 0.00000 -0.00020 -0.00020 1.87231 A6 1.90695 -0.00003 0.00000 -0.00025 -0.00025 1.90670 A7 1.78813 -0.00002 0.00000 -0.00074 -0.00074 1.78739 A8 1.82853 0.00012 0.00000 0.00286 0.00286 1.83139 A9 2.00470 -0.00003 0.00000 0.00067 0.00066 2.00536 A10 1.86346 -0.00013 0.00000 -0.00212 -0.00212 1.86135 A11 2.05904 0.00000 0.00000 -0.00125 -0.00125 2.05779 A12 1.90153 0.00006 0.00000 0.00083 0.00083 1.90236 A13 1.88583 0.00002 0.00000 0.00004 0.00004 1.88587 A14 2.19689 0.00001 0.00000 0.00006 0.00006 2.19695 A15 2.19994 -0.00004 0.00000 -0.00010 -0.00010 2.19984 A16 2.12214 -0.00001 0.00000 -0.00001 -0.00001 2.12213 A17 1.87331 -0.00000 0.00000 0.00002 0.00002 1.87333 A18 2.20532 -0.00000 0.00000 0.00017 0.00017 2.20549 A19 2.20394 0.00000 0.00000 -0.00021 -0.00021 2.20373 A20 2.16433 0.00001 0.00000 0.00039 0.00039 2.16472 A21 1.90045 -0.00001 0.00000 -0.00005 -0.00005 1.90039 A22 2.18679 0.00000 0.00000 0.00026 0.00026 2.18705 A23 2.19327 0.00001 0.00000 -0.00021 -0.00021 2.19306 A24 2.11004 0.00001 0.00000 0.00007 0.00007 2.11011 A25 1.87654 0.00003 0.00000 0.00009 0.00009 1.87663 A26 2.20579 -0.00002 0.00000 0.00000 0.00000 2.20579 A27 2.20003 -0.00001 0.00000 -0.00010 -0.00010 2.19992 A28 2.13142 -0.00000 0.00000 0.00004 0.00004 2.13146 A29 1.88836 -0.00004 0.00000 -0.00011 -0.00011 1.88826 A30 2.20464 0.00005 0.00000 0.00030 0.00030 2.20494 A31 2.19003 -0.00000 0.00000 -0.00018 -0.00018 2.18985 A32 2.12291 0.00001 0.00000 0.00034 0.00034 2.12325 A33 2.12411 0.00012 0.00000 0.00050 0.00050 2.12461 A34 2.08002 -0.00000 0.00000 0.00001 0.00001 2.08004 A35 2.07831 -0.00011 0.00000 -0.00043 -0.00043 2.07787 A36 2.10167 0.00004 0.00000 0.00018 0.00018 2.10185 A37 2.09057 -0.00000 0.00000 0.00003 0.00003 2.09060 A38 2.09081 -0.00004 0.00000 -0.00019 -0.00019 2.09062 A39 2.09576 0.00003 0.00000 0.00009 0.00009 2.09585 A40 2.08816 0.00000 0.00000 0.00003 0.00003 2.08819 A41 2.09925 -0.00003 0.00000 -0.00013 -0.00013 2.09912 A42 2.09369 -0.00001 0.00000 -0.00009 -0.00009 2.09361 A43 2.09584 0.00000 0.00000 0.00001 0.00001 2.09585 A44 2.09365 0.00001 0.00000 0.00008 0.00008 2.09372 A45 2.09500 -0.00000 0.00000 -0.00004 -0.00004 2.09496 A46 2.09792 -0.00000 0.00000 -0.00002 -0.00002 2.09791 A47 2.09026 0.00001 0.00000 0.00005 0.00005 2.09031 A48 2.10192 0.00007 0.00000 0.00029 0.00029 2.10221 A49 2.08794 -0.00003 0.00000 -0.00015 -0.00015 2.08779 A50 2.09330 -0.00003 0.00000 -0.00015 -0.00015 2.09315 A51 2.06126 0.00022 0.00000 0.00087 0.00087 2.06213 A52 2.14261 -0.00029 0.00000 -0.00118 -0.00118 2.14143 A53 2.07722 0.00007 0.00000 0.00028 0.00028 2.07750 A54 2.10264 -0.00004 0.00000 -0.00018 -0.00018 2.10246 A55 2.09210 0.00003 0.00000 0.00017 0.00017 2.09227 A56 2.08844 0.00001 0.00000 0.00001 0.00001 2.08845 A57 2.09681 -0.00001 0.00000 -0.00003 -0.00003 2.09677 A58 2.08717 0.00002 0.00000 0.00012 0.00012 2.08729 A59 2.09921 -0.00001 0.00000 -0.00008 -0.00008 2.09912 A60 2.09030 0.00002 0.00000 0.00009 0.00009 2.09040 A61 2.09670 -0.00002 0.00000 -0.00009 -0.00009 2.09660 A62 2.09617 -0.00000 0.00000 0.00000 0.00000 2.09617 A63 2.09949 -0.00001 0.00000 -0.00006 -0.00006 2.09943 A64 2.09837 0.00003 0.00000 0.00015 0.00015 2.09853 A65 2.08532 -0.00001 0.00000 -0.00009 -0.00009 2.08522 A66 2.09989 -0.00002 0.00000 -0.00010 -0.00010 2.09980 A67 2.10300 -0.00005 0.00000 -0.00032 -0.00032 2.10269 A68 2.08027 0.00007 0.00000 0.00042 0.00042 2.08069 A69 2.13737 0.00039 0.00000 0.00160 0.00159 2.13896 A70 2.07001 -0.00025 0.00000 -0.00098 -0.00098 2.06903 A71 2.07445 -0.00013 0.00000 -0.00047 -0.00047 2.07398 A72 2.09944 0.00003 0.00000 0.00016 0.00016 2.09960 A73 2.10323 0.00005 0.00000 0.00033 0.00033 2.10356 A74 2.08048 -0.00008 0.00000 -0.00052 -0.00052 2.07996 A75 2.10127 0.00002 0.00000 0.00007 0.00007 2.10134 A76 2.08375 -0.00001 0.00000 -0.00007 -0.00007 2.08368 A77 2.09817 -0.00000 0.00000 -0.00000 -0.00000 2.09817 A78 2.08954 -0.00001 0.00000 -0.00007 -0.00007 2.08946 A79 2.09726 0.00002 0.00000 0.00011 0.00011 2.09738 A80 2.09632 -0.00001 0.00000 -0.00004 -0.00004 2.09629 A81 2.09608 0.00001 0.00000 -0.00000 -0.00000 2.09608 A82 2.09889 -0.00001 0.00000 -0.00004 -0.00004 2.09885 A83 2.08814 0.00000 0.00000 0.00005 0.00005 2.08819 A84 2.10514 0.00008 0.00000 0.00034 0.00034 2.10548 A85 2.08445 -0.00005 0.00000 -0.00020 -0.00020 2.08425 A86 2.09345 -0.00003 0.00000 -0.00010 -0.00010 2.09336 A87 1.72048 0.00001 0.00000 0.00038 0.00038 1.72086 A88 1.60445 -0.00006 0.00000 -0.00055 -0.00055 1.60391 A89 2.41373 -0.00002 0.00000 -0.00064 -0.00064 2.41309 A90 1.75825 -0.00000 0.00000 -0.00050 -0.00050 1.75775 A91 1.52592 0.00004 0.00000 0.00028 0.00028 1.52620 A92 1.92591 0.00005 0.00000 0.00083 0.00083 1.92674 A93 2.57678 0.00005 0.00000 0.00069 0.00069 2.57747 A94 1.54974 -0.00004 0.00000 -0.00040 -0.00040 1.54934 A95 2.14234 0.00002 0.00000 0.00035 0.00035 2.14269 A96 2.72106 0.00001 0.00000 0.00011 0.00011 2.72117 A97 2.27002 -0.00001 0.00000 -0.00033 -0.00033 2.26969 A98 1.69028 0.00002 0.00000 -0.00012 -0.00012 1.69016 A99 1.61940 0.00001 0.00000 0.00012 0.00012 1.61952 A100 1.64272 0.00004 0.00000 0.00018 0.00019 1.64290 A101 1.82817 0.00004 0.00000 0.00059 0.00059 1.82877 A102 2.45754 0.00004 0.00000 0.00072 0.00072 2.45826 A103 2.71886 0.00001 0.00000 -0.00015 -0.00015 2.71872 A104 2.07076 0.00001 0.00000 -0.00028 -0.00028 2.07048 A105 1.09579 -0.00001 0.00000 -0.00005 -0.00005 1.09574 A106 1.10036 -0.00002 0.00000 -0.00008 -0.00008 1.10028 A107 1.09770 -0.00002 0.00000 -0.00005 -0.00005 1.09765 A108 1.10467 -0.00000 0.00000 0.00004 0.00004 1.10472 A109 1.09092 -0.00000 0.00000 0.00001 0.00001 1.09093 D1 -1.59871 0.00001 0.00000 -0.00091 -0.00091 -1.59962 D2 0.35338 -0.00003 0.00000 0.00239 0.00239 0.35578 D3 -1.20119 0.00001 0.00000 0.00287 0.00287 -1.19832 D4 -2.91837 0.00003 0.00000 0.00334 0.00334 -2.91503 D5 -3.04083 -0.00002 0.00000 0.00242 0.00242 -3.03841 D6 2.62492 -0.00003 0.00000 0.00213 0.00213 2.62705 D7 2.10974 0.00000 0.00000 0.00260 0.00260 2.11234 D8 2.26027 0.00003 0.00000 0.00378 0.00378 2.26405 D9 1.68198 -0.00004 0.00000 -0.00179 -0.00179 1.68019 D10 -1.28397 0.00001 0.00000 0.00019 0.00019 -1.28378 D11 1.51559 0.00003 0.00000 0.00211 0.00211 1.51769 D12 -1.88785 -0.00001 0.00000 0.00002 0.00002 -1.88783 D13 1.05858 0.00003 0.00000 -0.00256 -0.00256 1.05602 D14 2.66025 -0.00004 0.00000 -0.00318 -0.00318 2.65706 D15 -1.98016 -0.00001 0.00000 -0.00321 -0.00321 -1.98338 D16 -1.43763 0.00000 0.00000 -0.00238 -0.00238 -1.44001 D17 -0.57981 -0.00002 0.00000 -0.00318 -0.00318 -0.58300 D18 -0.89366 -0.00003 0.00000 -0.00346 -0.00346 -0.89712 D19 -1.55258 -0.00003 0.00000 -0.00348 -0.00348 -1.55606 D20 2.45024 0.00005 0.00000 0.00423 0.00423 2.45446 D21 -0.73330 0.00009 0.00000 0.00667 0.00667 -0.72663 D22 -1.88986 -0.00005 0.00000 0.00262 0.00262 -1.88724 D23 1.20979 -0.00002 0.00000 0.00506 0.00506 1.21485 D24 0.19562 0.00008 0.00000 0.00598 0.00598 0.20160 D25 -2.98791 0.00012 0.00000 0.00842 0.00842 -2.97949 D26 -0.77685 0.00006 0.00000 0.00238 0.00238 -0.77446 D27 2.43492 0.00006 0.00000 0.00300 0.00300 2.43792 D28 -2.69366 -0.00003 0.00000 0.00026 0.00027 -2.69340 D29 0.51810 -0.00002 0.00000 0.00088 0.00088 0.51898 D30 1.44345 0.00000 0.00000 0.00179 0.00179 1.44524 D31 -1.62798 0.00001 0.00000 0.00241 0.00241 -1.62557 D32 0.02594 0.00009 0.00000 0.01094 0.01095 0.03689 D33 3.11086 0.00013 0.00000 0.01411 0.01411 3.12498 D34 1.91437 0.00007 0.00000 0.01048 0.01048 1.92485 D35 -1.28389 0.00012 0.00000 0.01364 0.01364 -1.27025 D36 -2.12744 0.00003 0.00000 0.00803 0.00803 -2.11941 D37 0.95748 0.00007 0.00000 0.01120 0.01120 0.96867 D38 2.69454 -0.00006 0.00000 0.00347 0.00347 2.69801 D39 0.97466 -0.00006 0.00000 0.00309 0.00309 0.97775 D40 -1.16769 -0.00008 0.00000 0.00277 0.00277 -1.16492 D41 -1.81478 -0.00007 0.00000 0.00286 0.00286 -1.81193 D42 -2.04759 -0.00007 0.00000 0.00323 0.00323 -2.04436 D43 -0.84243 -0.00003 0.00000 0.00438 0.00438 -0.83804 D44 -0.64003 -0.00005 0.00000 0.00317 0.00317 -0.63685 D45 0.58252 -0.00001 0.00000 0.00501 0.00500 0.58752 D46 -1.13736 -0.00001 0.00000 0.00463 0.00463 -1.13273 D47 3.00347 -0.00003 0.00000 0.00430 0.00430 3.00777 D48 2.35638 -0.00002 0.00000 0.00439 0.00439 2.36077 D49 2.12357 -0.00002 0.00000 0.00477 0.00477 2.12834 D50 -2.95445 0.00002 0.00000 0.00592 0.00592 -2.94853 D51 -2.75205 -0.00000 0.00000 0.00471 0.00471 -2.74734 D52 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0.00008 2.77842 D71 -2.77768 0.00001 0.00000 0.00004 0.00004 -2.77764 D72 0.01911 0.00001 0.00000 0.00018 0.00018 0.01929 D73 3.08564 0.00001 0.00000 0.00017 0.00017 3.08581 D74 3.12502 -0.00003 0.00000 -0.00057 -0.00057 3.12444 D75 -0.09164 -0.00002 0.00000 -0.00058 -0.00058 -0.09221 D76 0.88980 -0.00006 0.00000 -0.00136 -0.00136 0.88844 D77 -2.90204 -0.00002 0.00000 -0.00143 -0.00143 -2.90347 D78 -0.76644 0.00000 0.00000 -0.00077 -0.00077 -0.76721 D79 2.76579 0.00000 0.00000 -0.00020 -0.00020 2.76559 D80 -2.77345 0.00001 0.00000 -0.00020 -0.00020 -2.77364 D81 -0.00798 0.00001 0.00000 0.00007 0.00007 -0.00791 D82 3.09177 0.00000 0.00000 -0.00004 -0.00004 3.09172 D83 -3.07416 -0.00000 0.00000 0.00005 0.00005 -3.07411 D84 0.02559 -0.00000 0.00000 -0.00007 -0.00007 0.02552 D85 -0.15036 -0.00006 0.00000 -0.00149 -0.00149 -0.15185 D86 1.57837 -0.00002 0.00000 -0.00079 -0.00079 1.57758 D87 -1.71938 -0.00000 0.00000 -0.00093 -0.00093 -1.72031 D88 -2.76330 0.00000 0.00000 -0.00028 -0.00028 -2.76358 D89 2.77435 -0.00000 0.00000 -0.00030 -0.00030 2.77405 D90 -0.00635 -0.00002 0.00000 -0.00029 -0.00029 -0.00664 D91 3.11780 0.00001 0.00000 0.00039 0.00039 3.11819 D92 -3.10627 -0.00002 0.00000 -0.00018 -0.00018 -3.10645 D93 0.01788 0.00002 0.00000 0.00050 0.00050 0.01838 D94 -1.16736 -0.00003 0.00000 -0.00106 -0.00106 -1.16842 D95 0.60961 -0.00000 0.00000 -0.00053 -0.00053 0.60907 D96 2.39729 -0.00004 0.00000 -0.00190 -0.00190 2.39539 D97 2.76296 0.00002 0.00000 -0.00005 -0.00005 2.76291 D98 -2.77162 0.00001 0.00000 -0.00005 -0.00005 -2.77167 D99 -2.34830 -0.00004 0.00000 -0.00161 -0.00161 -2.34991 D100 -0.41384 0.00002 0.00000 -0.00020 -0.00020 -0.41404 D101 1.15951 -0.00002 0.00000 -0.00060 -0.00060 1.15891 D102 2.78019 0.00003 0.00000 0.00029 0.00029 2.78048 D103 -2.76160 0.00003 0.00000 0.00028 0.00028 -2.76132 D104 3.10250 -0.00003 0.00000 -0.00094 -0.00094 3.10155 D105 -0.05647 -0.00001 0.00000 0.00006 0.00006 -0.05641 D106 0.00281 -0.00006 0.00000 -0.00339 -0.00339 -0.00058 D107 3.12703 -0.00004 0.00000 -0.00239 -0.00239 3.12464 D108 -3.09939 0.00002 0.00000 0.00088 0.00088 -3.09851 D109 0.03412 -0.00001 0.00000 -0.00091 -0.00091 0.03321 D110 0.00137 0.00006 0.00000 0.00328 0.00328 0.00465 D111 3.13488 0.00003 0.00000 0.00149 0.00149 3.13637 D112 -0.00350 0.00003 0.00000 0.00168 0.00168 -0.00182 D113 3.13274 0.00001 0.00000 0.00069 0.00069 3.13343 D114 -3.12772 0.00001 0.00000 0.00068 0.00068 -3.12704 D115 0.00852 -0.00001 0.00000 -0.00032 -0.00032 0.00820 D116 -0.00000 0.00000 0.00000 0.00020 0.00020 0.00019 D117 3.13953 -0.00003 0.00000 -0.00146 -0.00146 3.13806 D118 -3.13621 0.00002 0.00000 0.00120 0.00120 -3.13501 D119 0.00332 -0.00001 0.00000 -0.00046 -0.00046 0.00286 D120 0.00417 -0.00001 0.00000 -0.00031 -0.00031 0.00386 D121 -3.13891 -0.00001 0.00000 -0.00082 -0.00082 -3.13973 D122 -3.13536 0.00003 0.00000 0.00135 0.00135 -3.13402 D123 0.00474 0.00002 0.00000 0.00084 0.00084 0.00558 D124 -0.00486 -0.00003 0.00000 -0.00145 -0.00145 -0.00631 D125 -3.13834 0.00001 0.00000 0.00034 0.00034 -3.13800 D126 3.13822 -0.00002 0.00000 -0.00094 -0.00094 3.13728 D127 0.00473 0.00002 0.00000 0.00085 0.00085 0.00558 D128 -3.07725 0.00002 0.00000 0.00070 0.00070 -3.07655 D129 0.06710 0.00001 0.00000 0.00015 0.00015 0.06724 D130 -0.00313 0.00000 0.00000 0.00004 0.00004 -0.00309 D131 3.14122 -0.00001 0.00000 -0.00051 -0.00051 3.14071 D132 3.07122 -0.00000 0.00000 -0.00054 -0.00054 3.07069 D133 -0.07634 0.00002 0.00000 0.00044 0.00044 -0.07590 D134 0.00041 0.00000 0.00000 0.00007 0.00007 0.00048 D135 3.13603 0.00002 0.00000 0.00104 0.00104 3.13707 D136 0.00666 -0.00000 0.00000 -0.00026 -0.00026 0.00639 D137 -3.13675 0.00000 0.00000 0.00013 0.00013 -3.13662 D138 -3.13769 0.00001 0.00000 0.00029 0.00029 -3.13740 D139 0.00209 0.00002 0.00000 0.00068 0.00068 0.00277 D140 -0.00741 0.00001 0.00000 0.00037 0.00037 -0.00704 D141 3.14014 0.00000 0.00000 0.00004 0.00004 3.14018 D142 3.13601 -0.00000 0.00000 -0.00002 -0.00002 3.13599 D143 0.00037 -0.00001 0.00000 -0.00036 -0.00036 0.00002 D144 0.00470 -0.00001 0.00000 -0.00027 -0.00027 0.00444 D145 -3.13222 -0.00002 0.00000 -0.00107 -0.00107 -3.13329 D146 3.14034 0.00000 0.00000 0.00007 0.00007 3.14041 D147 0.00342 -0.00001 0.00000 -0.00073 -0.00073 0.00268 D148 -0.00122 0.00000 0.00000 0.00005 0.00005 -0.00117 D149 -3.13692 -0.00002 0.00000 -0.00091 -0.00091 -3.13783 D150 3.13574 0.00002 0.00000 0.00084 0.00084 3.13658 D151 0.00004 -0.00000 0.00000 -0.00012 -0.00012 -0.00007 D152 3.10327 0.00002 0.00000 0.00158 0.00158 3.10485 D153 -0.02917 0.00007 0.00000 0.00406 0.00406 -0.02510 D154 0.01849 -0.00002 0.00000 -0.00158 -0.00158 0.01691 D155 -3.11395 0.00003 0.00000 0.00090 0.00090 -3.11305 D156 -3.11959 -0.00004 0.00000 -0.00201 -0.00201 -3.12160 D157 0.00392 0.00001 0.00000 0.00056 0.00056 0.00448 D158 -0.03259 0.00002 0.00000 0.00111 0.00111 -0.03148 D159 3.09091 0.00007 0.00000 0.00368 0.00368 3.09459 D160 0.00558 0.00001 0.00000 0.00085 0.00086 0.00643 D161 -3.13597 0.00004 0.00000 0.00196 0.00196 -3.13401 D162 3.13813 -0.00004 0.00000 -0.00159 -0.00159 3.13654 D163 -0.00341 -0.00001 0.00000 -0.00049 -0.00049 -0.00390 D164 -0.01596 0.00001 0.00000 0.00036 0.00036 -0.01560 D165 3.13747 0.00001 0.00000 0.00017 0.00017 3.13764 D166 3.12558 -0.00002 0.00000 -0.00075 -0.00075 3.12483 D167 -0.00417 -0.00002 0.00000 -0.00094 -0.00094 -0.00511 D168 0.00192 -0.00001 0.00000 -0.00083 -0.00083 0.00108 D169 -3.12672 -0.00003 0.00000 -0.00163 -0.00163 -3.12835 D170 3.13168 -0.00001 0.00000 -0.00064 -0.00064 3.13104 D171 0.00304 -0.00003 0.00000 -0.00144 -0.00144 0.00160 D172 0.02258 0.00000 0.00000 0.00010 0.00010 0.02268 D173 -3.10083 -0.00005 0.00000 -0.00248 -0.00248 -3.10331 D174 -3.13189 0.00002 0.00000 0.00089 0.00089 -3.13100 D175 0.02788 -0.00003 0.00000 -0.00169 -0.00169 0.02620 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.068488 0.001800 NO RMS Displacement 0.010442 0.001200 NO Predicted change in Energy=-1.011296D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H20PRhS6 Framework group C1[X(C23H20PRhS6)] Deg. of freedom 147 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 16 0 -1.388274 -0.329541 -1.898077 2 16 0 -2.498226 1.304028 -1.452192 3 16 0 -4.407645 0.651617 -1.014827 4 16 0 -4.465746 0.507450 1.021498 5 16 0 -3.360460 -1.160436 1.512312 6 16 0 -1.419382 -0.571524 1.679440 7 15 0 1.241392 0.372951 0.057897 8 6 0 1.397254 -2.918317 0.056213 9 6 0 0.945689 -2.911888 -1.310371 10 6 0 -0.434392 -3.314972 -1.307396 11 6 0 -0.843922 -3.543008 0.033699 12 6 0 0.294928 -3.290819 0.884923 13 6 0 2.011362 0.544304 1.704987 14 6 0 1.927037 -0.473317 2.669261 15 6 0 2.568792 -0.332886 3.907580 16 6 0 3.301032 0.824225 4.190269 17 6 0 3.393358 1.846260 3.233207 18 6 0 2.750752 1.710040 2.001242 19 6 0 0.578356 2.046396 -0.241014 20 6 0 -0.101004 2.691110 0.813457 21 6 0 -0.695420 3.940247 0.614430 22 6 0 -0.627165 4.559764 -0.640228 23 6 0 0.045877 3.927204 -1.692031 24 6 0 0.645529 2.677182 -1.496350 25 6 0 2.645037 0.150200 -1.098520 26 6 0 3.982557 0.091475 -0.663815 27 6 0 5.016899 -0.124406 -1.585229 28 6 0 4.732259 -0.275927 -2.945696 29 6 0 3.401896 -0.230036 -3.386913 30 6 0 2.366426 -0.032449 -2.470488 31 1 0 2.397984 -2.651752 0.400349 32 1 0 1.546669 -2.681253 -2.187068 33 1 0 -1.078405 -3.362321 -2.184749 34 1 0 -1.843680 -3.816070 0.365814 35 1 0 0.298815 -3.358678 1.971453 36 1 0 1.345524 -1.372535 2.458956 37 1 0 2.488379 -1.129271 4.651362 38 1 0 3.798680 0.935148 5.157073 39 1 0 3.966029 2.751573 3.449232 40 1 0 2.826704 2.506991 1.254515 41 1 0 -0.162389 2.212950 1.794677 42 1 0 -1.214290 4.429169 1.442765 43 1 0 -1.093236 5.536082 -0.796066 44 1 0 0.110462 4.407154 -2.671802 45 1 0 1.168767 2.201496 -2.327457 46 1 0 4.227059 0.202318 0.394358 47 1 0 6.049421 -0.174449 -1.230412 48 1 0 5.541831 -0.440382 -3.661259 49 1 0 3.168416 -0.359801 -4.446677 50 1 0 1.326325 -0.032929 -2.812650 51 45 0 -0.192734 -1.404122 -0.157526 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1335104 0.0911197 0.0864039 Standard basis: def2TZVPP (5D, 7F) There are 1535 symmetry adapted cartesian basis functions of A symmetry. There are 1343 symmetry adapted basis functions of A symmetry. 1343 basis functions, 2095 primitive gaussians, 1535 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 5026.9077377338 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 51. 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= 118828 NPrTT= 347352 LenC2= 97894 LenP2D= 195945. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1343 RedAO= T EigKep= 5.68D-06 NBF= 1343 NBsUse= 1343 1.00D-06 EigRej= -1.00D+00 NBFU= 1343 Defaulting to unpruned grid for atomic number 45. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 -0.003763 -0.000816 -0.000387 Ang= -0.44 deg. ExpMin= 3.70D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+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 Defaulting to unpruned grid for atomic number 45. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Inv3: Mode=1 IEnd= 47211267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3435 3166. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3651 3516. Error on total polarization charges = 0.02295 SCF Done: E(RMN15L) = -3728.66375579 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0226 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 118828 NPrTT= 347352 LenC2= 97894 LenP2D= 195945. 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=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000037378 0.000028257 -0.000004763 2 16 -0.000217011 -0.000059334 0.000017982 3 16 0.000029608 -0.000017440 -0.000012654 4 16 0.000002290 0.000002475 0.000024531 5 16 0.000001458 -0.000006322 0.000022895 6 16 0.000115364 -0.000028310 0.000019632 7 15 0.000115132 -0.000043004 -0.000035098 8 6 -0.000010935 -0.000032089 -0.000146188 9 6 0.000076956 0.000131027 0.000013204 10 6 -0.000062428 0.000005399 0.000025198 11 6 0.000038531 -0.000004269 0.000042940 12 6 0.000033141 0.000073504 0.000072306 13 6 -0.000048695 0.000058285 -0.000031523 14 6 0.000041053 -0.000016889 -0.000006672 15 6 -0.000056444 -0.000014031 -0.000005939 16 6 0.000004204 0.000045354 0.000000126 17 6 -0.000011694 -0.000017719 0.000021039 18 6 0.000286734 -0.000113703 -0.000195443 19 6 -0.000044329 -0.000021274 0.000011164 20 6 -0.000073810 0.000021142 -0.000050217 21 6 -0.000018556 -0.000046519 0.000014871 22 6 0.000017732 0.000003040 -0.000057285 23 6 0.000014648 0.000059841 0.000052542 24 6 0.000061737 0.000117560 -0.000101886 25 6 0.000076054 0.000138571 0.000099611 26 6 -0.000146093 -0.000110933 -0.000004863 27 6 0.000007541 -0.000020673 0.000032534 28 6 -0.000030244 0.000025000 -0.000052323 29 6 0.000016121 -0.000029921 0.000028154 30 6 -0.000126941 -0.000261346 -0.000039478 31 1 0.000012247 -0.000007576 -0.000022827 32 1 0.000059644 0.000103655 -0.000089408 33 1 -0.000011904 -0.000010212 0.000012238 34 1 -0.000002354 -0.000004730 0.000017860 35 1 -0.000010345 -0.000034992 -0.000001148 36 1 -0.000061404 0.000011357 0.000022763 37 1 0.000001375 -0.000000615 -0.000004877 38 1 0.000019573 -0.000013841 -0.000009458 39 1 -0.000013740 0.000009336 -0.000007360 40 1 0.000037069 -0.000025920 0.000033169 41 1 -0.000004484 0.000014741 -0.000027051 42 1 -0.000001412 0.000005861 -0.000000156 43 1 -0.000004842 0.000002561 0.000004527 44 1 -0.000008740 0.000003007 -0.000001335 45 1 -0.000119389 0.000289010 0.000160594 46 1 -0.000060086 0.000097537 0.000229171 47 1 -0.000003875 0.000025096 0.000005922 48 1 0.000000862 0.000006760 -0.000001382 49 1 -0.000015480 -0.000006851 0.000006305 50 1 0.000116040 -0.000256126 0.000003319 51 45 -0.000057257 -0.000073743 -0.000085263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289010 RMS 0.000073865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000730918 RMS 0.000126018 Search for a local minimum. Step number 2 out of a maximum of 306 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 1 2 DE= 1.48D-05 DEPred=-1.01D-05 R=-1.47D+00 Trust test=-1.47D+00 RLast= 4.49D-02 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00250 0.00288 0.00787 0.00826 0.01244 Eigenvalues --- 0.01505 0.01528 0.01713 0.01783 0.01928 Eigenvalues --- 0.01988 0.01990 0.02001 0.02032 0.02034 Eigenvalues --- 0.02043 0.02045 0.02058 0.02064 0.02067 Eigenvalues --- 0.02072 0.02075 0.02078 0.02083 0.02086 Eigenvalues --- 0.02088 0.02089 0.02091 0.02091 0.02092 Eigenvalues --- 0.02101 0.02104 0.02104 0.02220 0.02701 Eigenvalues --- 0.02935 0.02974 0.03071 0.03302 0.03338 Eigenvalues --- 0.03503 0.03566 0.03598 0.03663 0.03707 Eigenvalues --- 0.03858 0.04624 0.05019 0.05068 0.05799 Eigenvalues --- 0.06512 0.06760 0.08351 0.09080 0.09420 Eigenvalues --- 0.10618 0.11278 0.12776 0.13356 0.13728 Eigenvalues --- 0.14661 0.15419 0.15821 0.15986 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16055 0.16770 0.17169 Eigenvalues --- 0.18256 0.18872 0.19056 0.21998 0.21999 Eigenvalues --- 0.22000 0.22000 0.22000 0.22015 0.23297 Eigenvalues --- 0.23462 0.23544 0.23760 0.24123 0.24325 Eigenvalues --- 0.24945 0.24951 0.24977 0.27825 0.28358 Eigenvalues --- 0.28663 0.29362 0.29932 0.30534 0.31258 Eigenvalues --- 0.31642 0.32569 0.34002 0.34253 0.34262 Eigenvalues --- 0.34442 0.34466 0.34468 0.34477 0.34477 Eigenvalues --- 0.34478 0.34478 0.34481 0.34491 0.34507 Eigenvalues --- 0.34566 0.34625 0.34658 0.34884 0.34970 Eigenvalues --- 0.34988 0.35014 0.35287 0.35366 0.40813 Eigenvalues --- 0.40879 0.41030 0.41189 0.41270 0.41412 Eigenvalues --- 0.44418 0.44503 0.44575 0.44873 0.44968 Eigenvalues --- 0.45035 0.45545 0.45556 0.45587 0.45862 Eigenvalues --- 0.45926 0.46004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.86667319D-05. DidBck=T Rises=T En-DIIS coefs: 0.40570 0.59430 Iteration 1 RMS(Cart)= 0.01114579 RMS(Int)= 0.00002379 Iteration 2 RMS(Cart)= 0.00004150 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.82610 0.00005 -0.00009 0.00018 0.00009 3.82619 R2 4.47732 0.00005 -0.00000 0.00014 0.00014 4.47746 R3 3.90164 -0.00004 0.00011 -0.00022 -0.00010 3.90153 R4 3.85929 0.00002 0.00003 -0.00005 -0.00002 3.85927 R5 3.89320 0.00000 0.00003 -0.00006 -0.00003 3.89317 R6 3.84620 0.00001 0.00001 -0.00000 0.00001 3.84621 R7 4.46085 -0.00005 -0.00011 0.00010 -0.00001 4.46083 R8 3.45108 -0.00009 -0.00042 0.00051 0.00009 3.45117 R9 3.44811 0.00048 0.00025 0.00015 0.00040 3.44850 R10 3.46245 -0.00027 -0.00063 0.00062 -0.00002 3.46243 R11 4.33449 -0.00007 -0.00057 0.00071 0.00014 4.33463 R12 2.71983 0.00000 0.00006 -0.00014 -0.00008 2.71975 R13 2.69949 0.00007 -0.00000 0.00006 0.00006 2.69955 R14 2.06227 -0.00000 0.00004 -0.00005 -0.00002 2.06225 R15 4.16878 -0.00004 -0.00005 0.00015 0.00010 4.16888 R16 2.71694 0.00012 -0.00001 0.00009 0.00008 2.71703 R17 2.05535 0.00013 0.00006 0.00000 0.00007 2.05541 R18 4.18241 -0.00010 0.00013 -0.00048 -0.00035 4.18206 R19 2.68464 0.00008 0.00008 -0.00007 0.00001 2.68465 R20 2.05862 -0.00000 0.00000 -0.00001 -0.00000 2.05862 R21 4.23903 -0.00009 -0.00009 0.00007 -0.00002 4.23901 R22 2.72878 0.00001 -0.00001 -0.00002 -0.00003 2.72875 R23 2.05657 0.00001 -0.00002 0.00003 0.00002 2.05659 R24 4.24051 -0.00002 -0.00012 0.00009 -0.00003 4.24047 R25 2.05726 -0.00000 -0.00001 0.00002 0.00001 2.05726 R26 4.17631 0.00002 0.00007 -0.00009 -0.00002 4.17629 R27 2.65403 0.00001 0.00002 -0.00002 -0.00000 2.65403 R28 2.66807 0.00000 -0.00009 0.00013 0.00004 2.66811 R29 2.64899 -0.00004 -0.00001 -0.00000 -0.00002 2.64897 R30 2.06229 0.00002 0.00021 -0.00028 -0.00008 2.06222 R31 2.64224 0.00002 0.00007 -0.00009 -0.00002 2.64222 R32 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R33 2.65172 -0.00000 0.00011 -0.00016 -0.00005 2.65167 R34 2.06549 -0.00000 -0.00001 0.00001 0.00000 2.06549 R35 2.63834 0.00001 0.00000 0.00000 0.00000 2.63835 R36 2.06509 -0.00000 0.00000 -0.00001 -0.00000 2.06509 R37 2.06880 -0.00004 0.00006 -0.00012 -0.00006 2.06874 R38 2.66518 0.00006 0.00002 0.00000 0.00003 2.66521 R39 2.65792 0.00022 0.00010 -0.00002 0.00008 2.65800 R40 2.64108 -0.00001 -0.00001 -0.00000 -0.00001 2.64107 R41 2.06595 -0.00003 -0.00001 -0.00001 -0.00002 2.06593 R42 2.64739 -0.00005 0.00000 -0.00004 -0.00003 2.64736 R43 2.06526 0.00000 0.00000 -0.00000 0.00000 2.06526 R44 2.64522 -0.00011 -0.00005 0.00001 -0.00004 2.64518 R45 2.06552 0.00000 -0.00000 0.00001 0.00000 2.06552 R46 2.64591 0.00003 0.00006 -0.00006 -0.00000 2.64590 R47 2.06532 0.00000 -0.00001 0.00002 0.00001 2.06533 R48 2.06214 -0.00030 -0.00016 -0.00000 -0.00016 2.06198 R49 2.66001 -0.00017 -0.00019 0.00017 -0.00002 2.65999 R50 2.66798 0.00006 0.00004 -0.00002 0.00002 2.66800 R51 2.64931 -0.00003 -0.00003 0.00003 -0.00001 2.64930 R52 2.06300 0.00022 0.00029 -0.00025 0.00004 2.06304 R53 2.64214 0.00006 0.00010 -0.00011 -0.00001 2.64213 R54 2.06534 0.00000 -0.00002 0.00002 0.00001 2.06535 R55 2.65010 0.00003 0.00012 -0.00015 -0.00003 2.65006 R56 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R57 2.63959 0.00000 -0.00003 0.00004 0.00002 2.63960 R58 2.06530 -0.00001 0.00000 -0.00000 -0.00000 2.06530 R59 2.06913 -0.00011 -0.00001 -0.00007 -0.00008 2.06905 A1 2.07233 0.00007 -0.00014 0.00038 0.00024 2.07257 A2 1.87412 0.00000 -0.00026 0.00048 0.00021 1.87433 A3 1.83365 -0.00002 0.00007 -0.00027 -0.00020 1.83345 A4 1.85400 -0.00002 -0.00008 0.00004 -0.00004 1.85396 A5 1.87231 0.00009 0.00012 -0.00002 0.00010 1.87241 A6 1.90670 0.00001 0.00015 -0.00024 -0.00009 1.90661 A7 1.78739 -0.00018 0.00044 -0.00074 -0.00030 1.78708 A8 1.83139 -0.00014 -0.00170 0.00109 -0.00061 1.83078 A9 2.00536 0.00018 -0.00039 0.00024 -0.00015 2.00521 A10 1.86135 0.00041 0.00126 -0.00026 0.00100 1.86235 A11 2.05779 0.00013 0.00075 -0.00021 0.00053 2.05832 A12 1.90236 -0.00037 -0.00049 -0.00001 -0.00050 1.90186 A13 1.88587 0.00005 -0.00002 0.00012 0.00010 1.88597 A14 2.19695 -0.00004 -0.00003 -0.00003 -0.00006 2.19688 A15 2.19984 -0.00001 0.00006 -0.00010 -0.00004 2.19980 A16 2.12213 0.00002 0.00001 0.00002 0.00003 2.12215 A17 1.87333 -0.00004 -0.00001 -0.00011 -0.00012 1.87321 A18 2.20549 0.00001 -0.00010 0.00018 0.00008 2.20557 A19 2.20373 0.00003 0.00013 -0.00010 0.00003 2.20376 A20 2.16472 -0.00002 -0.00023 0.00017 -0.00006 2.16466 A21 1.90039 -0.00001 0.00003 0.00005 0.00008 1.90048 A22 2.18705 -0.00003 -0.00016 0.00019 0.00003 2.18709 A23 2.19306 0.00004 0.00012 -0.00026 -0.00013 2.19293 A24 2.11011 -0.00000 -0.00004 0.00005 0.00001 2.11012 A25 1.87663 0.00001 -0.00006 0.00002 -0.00004 1.87660 A26 2.20579 -0.00001 -0.00000 0.00005 0.00005 2.20584 A27 2.19992 0.00000 0.00006 -0.00007 -0.00001 2.19992 A28 2.13146 0.00002 -0.00002 0.00005 0.00003 2.13149 A29 1.88826 -0.00002 0.00006 -0.00010 -0.00003 1.88823 A30 2.20494 0.00002 -0.00018 0.00030 0.00012 2.20506 A31 2.18985 -0.00000 0.00011 -0.00019 -0.00008 2.18977 A32 2.12325 0.00005 -0.00020 0.00036 0.00016 2.12341 A33 2.12461 -0.00009 -0.00030 0.00032 0.00002 2.12463 A34 2.08004 0.00007 -0.00001 0.00006 0.00006 2.08009 A35 2.07787 0.00002 0.00026 -0.00035 -0.00010 2.07778 A36 2.10185 0.00001 -0.00011 0.00016 0.00006 2.10191 A37 2.09060 -0.00000 -0.00002 0.00002 -0.00000 2.09060 A38 2.09062 -0.00001 0.00011 -0.00018 -0.00006 2.09056 A39 2.09585 -0.00001 -0.00005 0.00006 0.00001 2.09586 A40 2.08819 -0.00000 -0.00002 0.00003 0.00001 2.08820 A41 2.09912 0.00001 0.00008 -0.00009 -0.00002 2.09910 A42 2.09361 0.00000 0.00005 -0.00008 -0.00002 2.09358 A43 2.09585 -0.00001 -0.00001 -0.00001 -0.00001 2.09584 A44 2.09372 0.00001 -0.00005 0.00008 0.00003 2.09376 A45 2.09496 0.00002 0.00002 -0.00001 0.00001 2.09497 A46 2.09791 0.00000 0.00001 -0.00001 0.00000 2.09791 A47 2.09031 -0.00002 -0.00003 0.00002 -0.00001 2.09030 A48 2.10221 -0.00004 -0.00017 0.00021 0.00004 2.10225 A49 2.08779 0.00005 0.00009 -0.00007 0.00002 2.08781 A50 2.09315 -0.00001 0.00009 -0.00016 -0.00007 2.09308 A51 2.06213 -0.00042 -0.00051 0.00032 -0.00020 2.06193 A52 2.14143 0.00070 0.00070 -0.00027 0.00043 2.14186 A53 2.07750 -0.00028 -0.00017 -0.00003 -0.00020 2.07730 A54 2.10246 0.00016 0.00011 0.00002 0.00013 2.10259 A55 2.09227 -0.00007 -0.00010 0.00007 -0.00003 2.09223 A56 2.08845 -0.00008 -0.00001 -0.00009 -0.00009 2.08836 A57 2.09677 0.00003 0.00002 -0.00002 0.00000 2.09677 A58 2.08729 -0.00001 -0.00007 0.00011 0.00004 2.08733 A59 2.09912 -0.00002 0.00005 -0.00009 -0.00004 2.09908 A60 2.09040 -0.00005 -0.00006 0.00000 -0.00005 2.09034 A61 2.09660 0.00002 0.00006 -0.00004 0.00001 2.09662 A62 2.09617 0.00003 -0.00000 0.00004 0.00004 2.09621 A63 2.09943 0.00005 0.00004 -0.00000 0.00003 2.09946 A64 2.09853 -0.00003 -0.00009 0.00010 0.00001 2.09854 A65 2.08522 -0.00002 0.00006 -0.00010 -0.00004 2.08518 A66 2.09980 0.00009 0.00006 0.00003 0.00009 2.09988 A67 2.10269 0.00011 0.00019 -0.00007 0.00012 2.10280 A68 2.08069 -0.00021 -0.00025 0.00005 -0.00020 2.08049 A69 2.13896 -0.00073 -0.00095 0.00056 -0.00039 2.13858 A70 2.06903 0.00059 0.00058 -0.00027 0.00031 2.06934 A71 2.07398 0.00013 0.00028 -0.00030 -0.00003 2.07396 A72 2.09960 -0.00000 -0.00010 0.00014 0.00004 2.09964 A73 2.10356 -0.00012 -0.00020 0.00009 -0.00011 2.10346 A74 2.07996 0.00012 0.00031 -0.00024 0.00007 2.08003 A75 2.10134 -0.00004 -0.00004 0.00001 -0.00003 2.10131 A76 2.08368 0.00000 0.00004 -0.00006 -0.00002 2.08366 A77 2.09817 0.00004 0.00000 0.00005 0.00005 2.09822 A78 2.08946 0.00002 0.00004 -0.00004 -0.00000 2.08946 A79 2.09738 -0.00001 -0.00007 0.00007 0.00001 2.09738 A80 2.09629 -0.00000 0.00002 -0.00003 -0.00001 2.09628 A81 2.09608 0.00002 0.00000 0.00003 0.00003 2.09611 A82 2.09885 0.00000 0.00002 -0.00003 -0.00001 2.09884 A83 2.08819 -0.00002 -0.00003 0.00001 -0.00002 2.08816 A84 2.10548 -0.00012 -0.00020 0.00016 -0.00004 2.10544 A85 2.08425 0.00014 0.00012 0.00001 0.00013 2.08438 A86 2.09336 -0.00002 0.00006 -0.00016 -0.00010 2.09326 A87 1.72086 0.00001 -0.00022 0.00043 0.00020 1.72106 A88 1.60391 0.00023 0.00033 0.00018 0.00051 1.60441 A89 2.41309 -0.00003 0.00038 -0.00054 -0.00016 2.41294 A90 1.75775 -0.00005 0.00029 -0.00044 -0.00015 1.75761 A91 1.52620 -0.00008 -0.00017 0.00025 0.00008 1.52628 A92 1.92674 -0.00006 -0.00049 0.00067 0.00018 1.92692 A93 2.57747 -0.00005 -0.00041 0.00056 0.00015 2.57762 A94 1.54934 0.00003 0.00024 -0.00056 -0.00032 1.54902 A95 2.14269 0.00001 -0.00021 0.00018 -0.00003 2.14267 A96 2.72117 0.00005 -0.00006 0.00006 0.00000 2.72117 A97 2.26969 0.00000 0.00019 -0.00028 -0.00009 2.26960 A98 1.69016 -0.00001 0.00007 -0.00019 -0.00011 1.69005 A99 1.61952 -0.00001 -0.00007 -0.00002 -0.00009 1.61943 A100 1.64290 -0.00018 -0.00011 -0.00019 -0.00030 1.64260 A101 1.82877 -0.00013 -0.00035 0.00043 0.00007 1.82884 A102 2.45826 -0.00005 -0.00043 0.00074 0.00032 2.45857 A103 2.71872 -0.00018 0.00009 -0.00063 -0.00054 2.71818 A104 2.07048 -0.00019 0.00017 -0.00081 -0.00064 2.06984 A105 1.09574 0.00003 0.00003 -0.00009 -0.00006 1.09568 A106 1.10028 0.00002 0.00005 -0.00007 -0.00002 1.10026 A107 1.09765 0.00006 0.00003 0.00008 0.00011 1.09776 A108 1.10472 0.00005 -0.00003 0.00012 0.00009 1.10481 A109 1.09093 0.00004 -0.00001 -0.00001 -0.00002 1.09092 D1 -1.59962 0.00007 0.00054 0.00276 0.00330 -1.59632 D2 0.35578 -0.00006 -0.00142 -0.00346 -0.00488 0.35090 D3 -1.19832 -0.00012 -0.00171 -0.00293 -0.00464 -1.20296 D4 -2.91503 -0.00011 -0.00199 -0.00274 -0.00472 -2.91976 D5 -3.03841 -0.00003 -0.00144 -0.00337 -0.00480 -3.04321 D6 2.62705 -0.00007 -0.00127 -0.00367 -0.00494 2.62211 D7 2.11234 -0.00008 -0.00155 -0.00334 -0.00488 2.10746 D8 2.26405 -0.00008 -0.00225 -0.00237 -0.00462 2.25943 D9 1.68019 -0.00000 0.00106 0.00089 0.00196 1.68215 D10 -1.28378 -0.00004 -0.00011 -0.00122 -0.00133 -1.28511 D11 1.51769 0.00003 -0.00125 -0.00024 -0.00149 1.51620 D12 -1.88783 0.00006 -0.00001 0.00050 0.00049 -1.88734 D13 1.05602 -0.00005 0.00152 0.00205 0.00357 1.05959 D14 2.65706 0.00019 0.00189 0.00214 0.00404 2.66110 D15 -1.98338 -0.00001 0.00191 0.00156 0.00347 -1.97991 D16 -1.44001 -0.00004 0.00142 0.00196 0.00338 -1.43663 D17 -0.58300 0.00005 0.00189 0.00142 0.00331 -0.57968 D18 -0.89712 0.00000 0.00206 0.00132 0.00338 -0.89375 D19 -1.55606 0.00000 0.00207 0.00131 0.00338 -1.55268 D20 2.45446 -0.00022 -0.00251 -0.00190 -0.00441 2.45005 D21 -0.72663 -0.00029 -0.00397 -0.00103 -0.00499 -0.73162 D22 -1.88724 0.00011 -0.00156 -0.00208 -0.00364 -1.89088 D23 1.21485 0.00003 -0.00301 -0.00121 -0.00422 1.21063 D24 0.20160 -0.00036 -0.00355 -0.00121 -0.00476 0.19684 D25 -2.97949 -0.00043 -0.00501 -0.00034 -0.00534 -2.98484 D26 -0.77446 -0.00020 -0.00142 -0.00196 -0.00338 -0.77784 D27 2.43792 -0.00023 -0.00178 -0.00216 -0.00394 2.43397 D28 -2.69340 -0.00011 -0.00016 -0.00278 -0.00293 -2.69633 D29 0.51898 -0.00014 -0.00053 -0.00297 -0.00350 0.51548 D30 1.44524 -0.00004 -0.00106 -0.00241 -0.00347 1.44177 D31 -1.62557 -0.00007 -0.00143 -0.00260 -0.00403 -1.62960 D32 0.03689 -0.00019 -0.00651 0.00042 -0.00608 0.03081 D33 3.12498 -0.00037 -0.00839 -0.00006 -0.00845 3.11653 D34 1.92485 -0.00030 -0.00623 -0.00006 -0.00629 1.91856 D35 -1.27025 -0.00048 -0.00811 -0.00054 -0.00865 -1.27890 D36 -2.11941 -0.00011 -0.00477 -0.00050 -0.00527 -2.12469 D37 0.96867 -0.00029 -0.00665 -0.00098 -0.00764 0.96104 D38 2.69801 0.00000 -0.00206 -0.00637 -0.00843 2.68958 D39 0.97775 -0.00001 -0.00184 -0.00678 -0.00861 0.96914 D40 -1.16492 -0.00002 -0.00164 -0.00691 -0.00856 -1.17348 D41 -1.81193 -0.00000 -0.00170 -0.00674 -0.00844 -1.82036 D42 -2.04436 0.00015 -0.00192 -0.00576 -0.00768 -2.05204 D43 -0.83804 0.00005 -0.00260 -0.00471 -0.00731 -0.84536 D44 -0.63685 -0.00002 -0.00189 -0.00645 -0.00833 -0.64518 D45 0.58752 -0.00000 -0.00297 -0.00535 -0.00832 0.57920 D46 -1.13273 -0.00001 -0.00275 -0.00576 -0.00851 -1.14124 D47 3.00777 -0.00003 -0.00256 -0.00589 -0.00845 2.99933 D48 2.36077 -0.00001 -0.00261 -0.00572 -0.00833 2.35244 D49 2.12834 0.00015 -0.00283 -0.00474 -0.00757 2.12077 D50 -2.94853 0.00005 -0.00352 -0.00369 -0.00720 -2.95574 D51 -2.74734 -0.00002 -0.00280 -0.00542 -0.00822 -2.75556 D52 -1.53615 -0.00033 -0.00480 -0.00484 -0.00965 -1.54580 D53 3.02678 -0.00034 -0.00458 -0.00525 -0.00983 3.01695 D54 0.88410 -0.00035 -0.00439 -0.00538 -0.00977 0.87433 D55 0.23710 -0.00034 -0.00444 -0.00521 -0.00965 0.22745 D56 0.00467 -0.00018 -0.00466 -0.00423 -0.00889 -0.00423 D57 1.21098 -0.00028 -0.00535 -0.00318 -0.00853 1.20245 D58 1.41217 -0.00035 -0.00463 -0.00492 -0.00955 1.40263 D59 -0.02324 -0.00003 0.00021 -0.00066 -0.00045 -0.02369 D60 -3.12835 -0.00004 -0.00024 0.00007 -0.00017 -3.12852 D61 -3.13154 -0.00000 0.00007 -0.00026 -0.00018 -3.13172 D62 0.04654 -0.00002 -0.00038 0.00047 0.00009 0.04663 D63 0.01858 0.00003 -0.00024 0.00054 0.00031 0.01889 D64 -3.10607 0.00001 0.00017 -0.00013 0.00004 -3.10603 D65 3.12681 0.00000 -0.00010 0.00014 0.00004 3.12685 D66 0.00216 -0.00001 0.00030 -0.00053 -0.00023 0.00193 D67 1.91755 0.00007 0.00089 -0.00118 -0.00029 1.91726 D68 -1.37614 -0.00000 0.00024 -0.00034 -0.00010 -1.37625 D69 0.21557 -0.00008 0.00043 -0.00111 -0.00068 0.21489 D70 2.77842 -0.00001 -0.00005 0.00007 0.00003 2.77845 D71 -2.77764 0.00001 -0.00002 0.00007 0.00005 -2.77760 D72 0.01929 0.00002 -0.00010 0.00054 0.00043 0.01972 D73 3.08581 0.00001 -0.00010 0.00032 0.00021 3.08603 D74 3.12444 0.00003 0.00034 -0.00018 0.00016 3.12460 D75 -0.09221 0.00002 0.00034 -0.00040 -0.00006 -0.09228 D76 0.88844 0.00006 0.00081 -0.00111 -0.00030 0.88814 D77 -2.90347 0.00005 0.00085 -0.00091 -0.00006 -2.90353 D78 -0.76721 -0.00014 0.00046 -0.00127 -0.00081 -0.76802 D79 2.76559 0.00003 0.00012 -0.00014 -0.00002 2.76557 D80 -2.77364 0.00001 0.00012 -0.00019 -0.00007 -2.77371 D81 -0.00791 -0.00000 -0.00004 -0.00020 -0.00024 -0.00815 D82 3.09172 -0.00001 0.00003 -0.00021 -0.00019 3.09154 D83 -3.07411 0.00001 -0.00003 -0.00001 -0.00003 -3.07415 D84 0.02552 0.00000 0.00004 -0.00002 0.00002 0.02554 D85 -0.15185 0.00005 0.00089 -0.00125 -0.00037 -0.15221 D86 1.57758 -0.00000 0.00047 -0.00051 -0.00004 1.57754 D87 -1.72031 -0.00021 0.00055 -0.00181 -0.00126 -1.72157 D88 -2.76358 0.00004 0.00017 -0.00028 -0.00011 -2.76369 D89 2.77405 0.00003 0.00018 -0.00031 -0.00013 2.77392 D90 -0.00664 -0.00002 0.00017 -0.00021 -0.00004 -0.00668 D91 3.11819 -0.00000 -0.00023 0.00046 0.00023 3.11842 D92 -3.10645 -0.00000 0.00011 -0.00021 -0.00010 -3.10655 D93 0.01838 0.00001 -0.00030 0.00046 0.00017 0.01855 D94 -1.16842 0.00000 0.00063 -0.00084 -0.00021 -1.16863 D95 0.60907 -0.00000 0.00032 -0.00032 -0.00000 0.60907 D96 2.39539 -0.00007 0.00113 -0.00252 -0.00139 2.39400 D97 2.76291 0.00002 0.00003 -0.00000 0.00003 2.76294 D98 -2.77167 0.00002 0.00003 -0.00001 0.00001 -2.77166 D99 -2.34991 0.00002 0.00096 -0.00126 -0.00030 -2.35021 D100 -0.41404 -0.00000 0.00012 -0.00009 0.00003 -0.41401 D101 1.15891 0.00002 0.00036 -0.00077 -0.00041 1.15849 D102 2.78048 -0.00003 -0.00017 0.00020 0.00003 2.78050 D103 -2.76132 0.00001 -0.00017 0.00023 0.00007 -2.76125 D104 3.10155 -0.00001 0.00056 -0.00113 -0.00057 3.10098 D105 -0.05641 -0.00007 -0.00004 -0.00101 -0.00104 -0.05745 D106 -0.00058 0.00006 0.00202 -0.00201 0.00001 -0.00058 D107 3.12464 0.00000 0.00142 -0.00188 -0.00046 3.12417 D108 -3.09851 0.00002 -0.00052 0.00113 0.00061 -3.09790 D109 0.03321 0.00002 0.00054 -0.00031 0.00023 0.03344 D110 0.00465 -0.00005 -0.00195 0.00199 0.00004 0.00469 D111 3.13637 -0.00005 -0.00089 0.00055 -0.00034 3.13604 D112 -0.00182 -0.00003 -0.00100 0.00096 -0.00004 -0.00185 D113 3.13343 -0.00003 -0.00041 0.00019 -0.00022 3.13321 D114 -3.12704 0.00002 -0.00040 0.00084 0.00044 -3.12660 D115 0.00820 0.00003 0.00019 0.00007 0.00025 0.00846 D116 0.00019 -0.00000 -0.00012 0.00013 0.00001 0.00021 D117 3.13806 0.00001 0.00087 -0.00106 -0.00019 3.13787 D118 -3.13501 -0.00000 -0.00071 0.00091 0.00020 -3.13481 D119 0.00286 0.00001 0.00027 -0.00028 -0.00001 0.00285 D120 0.00386 0.00001 0.00019 -0.00015 0.00004 0.00389 D121 -3.13973 0.00001 0.00049 -0.00053 -0.00004 -3.13977 D122 -3.13402 -0.00001 -0.00080 0.00104 0.00024 -3.13378 D123 0.00558 -0.00001 -0.00050 0.00066 0.00016 0.00574 D124 -0.00631 0.00002 0.00086 -0.00092 -0.00007 -0.00637 D125 -3.13800 0.00002 -0.00020 0.00052 0.00032 -3.13768 D126 3.13728 0.00002 0.00056 -0.00055 0.00001 3.13729 D127 0.00558 0.00001 -0.00050 0.00090 0.00039 0.00598 D128 -3.07655 -0.00005 -0.00041 0.00019 -0.00023 -3.07678 D129 0.06724 -0.00005 -0.00009 -0.00041 -0.00050 0.06675 D130 -0.00309 0.00003 -0.00002 0.00037 0.00034 -0.00275 D131 3.14071 0.00002 0.00030 -0.00023 0.00007 3.14078 D132 3.07069 0.00003 0.00032 0.00022 0.00053 3.07122 D133 -0.07590 -0.00002 -0.00026 0.00035 0.00008 -0.07582 D134 0.00048 0.00000 -0.00004 0.00000 -0.00004 0.00044 D135 3.13707 -0.00005 -0.00062 0.00013 -0.00049 3.13659 D136 0.00639 -0.00003 0.00016 -0.00056 -0.00041 0.00599 D137 -3.13662 -0.00001 -0.00008 -0.00001 -0.00009 -3.13670 D138 -3.13740 -0.00002 -0.00017 0.00004 -0.00013 -3.13753 D139 0.00277 -0.00000 -0.00041 0.00059 0.00019 0.00296 D140 -0.00704 0.00001 -0.00022 0.00038 0.00016 -0.00688 D141 3.14018 0.00002 -0.00002 0.00024 0.00022 3.14040 D142 3.13599 -0.00001 0.00001 -0.00018 -0.00017 3.13582 D143 0.00002 -0.00000 0.00021 -0.00032 -0.00011 -0.00009 D144 0.00444 0.00002 0.00016 -0.00001 0.00015 0.00459 D145 -3.13329 0.00001 0.00063 -0.00071 -0.00007 -3.13336 D146 3.14041 0.00001 -0.00004 0.00013 0.00009 3.14050 D147 0.00268 0.00000 0.00044 -0.00057 -0.00013 0.00255 D148 -0.00117 -0.00002 -0.00003 -0.00018 -0.00021 -0.00138 D149 -3.13783 0.00003 0.00054 -0.00031 0.00023 -3.13760 D150 3.13658 -0.00002 -0.00050 0.00051 0.00001 3.13659 D151 -0.00007 0.00003 0.00007 0.00039 0.00045 0.00038 D152 3.10485 -0.00005 -0.00094 -0.00000 -0.00094 3.10391 D153 -0.02510 -0.00012 -0.00241 0.00124 -0.00118 -0.02628 D154 0.01691 0.00011 0.00094 0.00048 0.00142 0.01833 D155 -3.11305 0.00004 -0.00054 0.00172 0.00118 -3.11187 D156 -3.12160 0.00011 0.00119 -0.00013 0.00106 -3.12053 D157 0.00448 -0.00001 -0.00033 0.00068 0.00034 0.00482 D158 -0.03148 -0.00009 -0.00066 -0.00056 -0.00122 -0.03270 D159 3.09459 -0.00021 -0.00219 0.00024 -0.00194 3.09265 D160 0.00643 -0.00005 -0.00051 -0.00015 -0.00066 0.00577 D161 -3.13401 -0.00005 -0.00116 0.00086 -0.00031 -3.13431 D162 3.13654 0.00001 0.00095 -0.00137 -0.00042 3.13612 D163 -0.00390 0.00001 0.00029 -0.00036 -0.00007 -0.00397 D164 -0.01560 -0.00003 -0.00022 -0.00011 -0.00032 -0.01592 D165 3.13764 0.00001 -0.00010 0.00038 0.00028 3.13793 D166 3.12483 -0.00003 0.00045 -0.00113 -0.00068 3.12415 D167 -0.00511 0.00002 0.00056 -0.00063 -0.00007 -0.00519 D168 0.00108 0.00005 0.00050 0.00003 0.00052 0.00160 D169 -3.12835 0.00007 0.00097 -0.00033 0.00064 -3.12771 D170 3.13104 0.00001 0.00038 -0.00047 -0.00008 3.13095 D171 0.00160 0.00003 0.00086 -0.00082 0.00004 0.00164 D172 0.02268 0.00001 -0.00006 0.00032 0.00026 0.02294 D173 -3.10331 0.00013 0.00147 -0.00049 0.00098 -3.10233 D174 -3.13100 -0.00002 -0.00053 0.00067 0.00014 -3.13086 D175 0.02620 0.00010 0.00100 -0.00014 0.00086 0.02706 Item Value Threshold Converged? Maximum Force 0.000731 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.058710 0.001800 NO RMS Displacement 0.011145 0.001200 NO Predicted change in Energy=-2.439128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H20PRhS6 Framework group C1[X(C23H20PRhS6)] Deg. of freedom 147 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 16 0 -1.388830 -0.333701 -1.898626 2 16 0 -2.503326 1.298627 -1.459365 3 16 0 -4.410819 0.643080 -1.018550 4 16 0 -4.468707 0.511357 1.018615 5 16 0 -3.360512 -1.151541 1.519620 6 16 0 -1.419996 -0.558980 1.680340 7 15 0 1.242191 0.373784 0.055315 8 6 0 1.393045 -2.917325 0.067628 9 6 0 0.941175 -2.916440 -1.298827 10 6 0 -0.439427 -3.317872 -1.293558 11 6 0 -0.849021 -3.538871 0.048700 12 6 0 0.290371 -3.284210 0.898430 13 6 0 2.001175 0.558842 1.706071 14 6 0 1.902810 -0.447031 2.681277 15 6 0 2.536911 -0.297072 3.922409 16 6 0 3.275550 0.857887 4.197082 17 6 0 3.381953 1.868202 3.229137 18 6 0 2.746931 1.722555 1.994318 19 6 0 0.586127 2.046470 -0.263821 20 6 0 -0.102142 2.701106 0.778709 21 6 0 -0.691453 3.950081 0.564121 22 6 0 -0.608765 4.559910 -0.694390 23 6 0 0.073407 3.917698 -1.734368 24 6 0 0.667664 2.667632 -1.523147 25 6 0 2.653840 0.134753 -1.088021 26 6 0 3.988177 0.083065 -0.642793 27 6 0 5.029214 -0.146920 -1.553182 28 6 0 4.754379 -0.320433 -2.913032 29 6 0 3.427164 -0.282858 -3.364347 30 6 0 2.385052 -0.071006 -2.458687 31 1 0 2.394236 -2.650580 0.410254 32 1 0 1.542229 -2.690677 -2.176783 33 1 0 -1.083783 -3.368582 -2.170469 34 1 0 -1.849081 -3.808957 0.382362 35 1 0 0.294379 -3.347056 1.985265 36 1 0 1.315956 -1.344195 2.477340 37 1 0 2.445386 -1.084223 4.674686 38 1 0 3.767080 0.976334 5.166121 39 1 0 3.959633 2.771806 3.438880 40 1 0 2.834156 2.510241 1.239084 41 1 0 -0.174747 2.230681 1.762887 42 1 0 -1.217411 4.446645 1.383391 43 1 0 -1.070669 5.536199 -0.862360 44 1 0 0.149232 4.389978 -2.717061 45 1 0 1.198281 2.184671 -2.345222 46 1 0 4.224917 0.210648 0.415281 47 1 0 6.059156 -0.190934 -1.190150 48 1 0 5.569098 -0.496104 -3.620036 49 1 0 3.201295 -0.430364 -4.423438 50 1 0 1.347443 -0.078877 -2.808110 51 45 0 -0.194876 -1.401864 -0.152943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1335559 0.0910667 0.0863374 Standard basis: def2TZVPP (5D, 7F) There are 1535 symmetry adapted cartesian basis functions of A symmetry. There are 1343 symmetry adapted basis functions of A symmetry. 1343 basis functions, 2095 primitive gaussians, 1535 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 5026.2064878520 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 51. 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= 118828 NPrTT= 347352 LenC2= 97877 LenP2D= 195921. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1343 RedAO= T EigKep= 5.69D-06 NBF= 1343 NBsUse= 1343 1.00D-06 EigRej= -1.00D+00 NBFU= 1343 Defaulting to unpruned grid for atomic number 45. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004145 0.001666 0.000734 Ang= 0.52 deg. ExpMin= 3.70D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+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 Defaulting to unpruned grid for atomic number 45. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Inv3: Mode=1 IEnd= 46926075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3176. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3633 3559. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3176. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3615 3176. Error on total polarization charges = 0.02295 SCF Done: E(RMN15L) = -3728.66376673 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0226 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 118828 NPrTT= 347352 LenC2= 97877 LenP2D= 195921. 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=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000083678 -0.000004173 -0.000049022 2 16 0.000050265 -0.000030463 -0.000023443 3 16 0.000026316 0.000032251 -0.000005576 4 16 -0.000015147 -0.000030901 0.000009377 5 16 -0.000013327 0.000021657 -0.000005302 6 16 -0.000115489 0.000004361 -0.000011852 7 15 0.000033404 -0.000008180 0.000105118 8 6 -0.000009117 0.000018732 0.000000462 9 6 -0.000000512 0.000034148 0.000000079 10 6 -0.000105483 -0.000008326 0.000037440 11 6 0.000038190 -0.000018927 -0.000005935 12 6 0.000087594 0.000073156 0.000072952 13 6 -0.000000621 0.000047128 -0.000021408 14 6 0.000141913 -0.000057464 -0.000049149 15 6 -0.000057212 0.000010926 0.000006897 16 6 -0.000018667 0.000017111 0.000031736 17 6 -0.000024005 0.000022953 -0.000007614 18 6 0.000132325 -0.000071860 -0.000110250 19 6 -0.000031804 0.000021469 -0.000015292 20 6 -0.000002390 -0.000012146 -0.000008955 21 6 0.000073606 0.000045496 -0.000008890 22 6 -0.000013573 0.000008741 0.000023112 23 6 -0.000058325 -0.000009310 -0.000018207 24 6 -0.000065487 -0.000015779 -0.000016684 25 6 0.000028889 0.000005040 0.000044049 26 6 -0.000076233 -0.000031075 -0.000024837 27 6 -0.000007842 -0.000019941 0.000035371 28 6 0.000006685 -0.000001321 -0.000009482 29 6 -0.000017583 0.000005455 -0.000020126 30 6 -0.000019944 0.000003812 0.000029480 31 1 0.000008855 0.000026816 0.000034796 32 1 -0.000002781 -0.000024713 -0.000007194 33 1 -0.000004723 -0.000003130 0.000008327 34 1 0.000008989 0.000002217 0.000001178 35 1 0.000027700 -0.000016707 -0.000008810 36 1 0.000022302 -0.000124948 -0.000063440 37 1 0.000003696 -0.000005297 -0.000007479 38 1 0.000030808 -0.000014667 -0.000013310 39 1 -0.000007051 0.000009588 -0.000010136 40 1 0.000002217 0.000017126 -0.000006638 41 1 0.000012931 -0.000000812 0.000000561 42 1 -0.000005475 -0.000006890 0.000001512 43 1 -0.000005385 -0.000000306 0.000001904 44 1 0.000004084 0.000009471 0.000006808 45 1 -0.000029054 0.000076113 0.000039040 46 1 -0.000028839 0.000067599 0.000117595 47 1 -0.000007621 0.000024597 0.000000615 48 1 -0.000004167 0.000012076 -0.000005533 49 1 -0.000013466 -0.000008958 0.000003499 50 1 -0.000044184 -0.000046542 -0.000012972 51 45 -0.000018940 -0.000045204 -0.000064372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141913 RMS 0.000040083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250955 RMS 0.000050770 Search for a local minimum. Step number 3 out of a maximum of 306 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 1 2 3 DE= -1.09D-05 DEPred=-2.44D-05 R= 4.49D-01 Trust test= 4.49D-01 RLast= 4.86D-02 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00255 0.00501 0.00798 0.00936 0.01353 Eigenvalues --- 0.01461 0.01531 0.01682 0.01769 0.01959 Eigenvalues --- 0.01988 0.01996 0.02005 0.02032 0.02034 Eigenvalues --- 0.02043 0.02046 0.02063 0.02066 0.02067 Eigenvalues --- 0.02072 0.02078 0.02083 0.02086 0.02088 Eigenvalues --- 0.02089 0.02090 0.02091 0.02091 0.02101 Eigenvalues --- 0.02103 0.02104 0.02181 0.02226 0.02877 Eigenvalues --- 0.02932 0.03020 0.03250 0.03316 0.03452 Eigenvalues --- 0.03519 0.03581 0.03648 0.03673 0.03717 Eigenvalues --- 0.04085 0.04626 0.05047 0.05136 0.05823 Eigenvalues --- 0.06389 0.06765 0.08349 0.09084 0.09401 Eigenvalues --- 0.10627 0.11259 0.12737 0.13345 0.13718 Eigenvalues --- 0.14689 0.15526 0.15856 0.15986 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16339 0.16754 0.17353 Eigenvalues --- 0.18258 0.18737 0.19020 0.21994 0.21999 Eigenvalues --- 0.22000 0.22000 0.22002 0.22013 0.23315 Eigenvalues --- 0.23465 0.23560 0.23904 0.24087 0.24400 Eigenvalues --- 0.24943 0.24952 0.25073 0.27785 0.28358 Eigenvalues --- 0.29134 0.29925 0.30419 0.30540 0.31308 Eigenvalues --- 0.31676 0.32652 0.33995 0.34243 0.34285 Eigenvalues --- 0.34442 0.34465 0.34468 0.34476 0.34477 Eigenvalues --- 0.34478 0.34478 0.34481 0.34491 0.34507 Eigenvalues --- 0.34591 0.34630 0.34659 0.34884 0.34970 Eigenvalues --- 0.35011 0.35062 0.35305 0.35884 0.40838 Eigenvalues --- 0.40916 0.41030 0.41219 0.41270 0.41769 Eigenvalues --- 0.44438 0.44503 0.44593 0.44860 0.44991 Eigenvalues --- 0.45035 0.45546 0.45569 0.45602 0.45873 Eigenvalues --- 0.45928 0.46003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.05876653D-05. EnCoef did 5 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.05934 0.39028 0.55038 Iteration 1 RMS(Cart)= 0.00607316 RMS(Int)= 0.00000751 Iteration 2 RMS(Cart)= 0.00001299 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.82619 -0.00005 -0.00017 0.00000 -0.00017 3.82602 R2 4.47746 -0.00003 -0.00013 0.00000 -0.00013 4.47733 R3 3.90153 -0.00002 0.00020 0.00000 0.00020 3.90174 R4 3.85927 0.00001 0.00005 0.00000 0.00005 3.85932 R5 3.89317 -0.00000 0.00005 0.00000 0.00005 3.89323 R6 3.84621 0.00002 0.00000 0.00000 0.00000 3.84621 R7 4.46083 0.00006 -0.00009 0.00000 -0.00009 4.46074 R8 3.45117 -0.00015 -0.00048 0.00000 -0.00048 3.45069 R9 3.44850 0.00015 -0.00014 0.00000 -0.00014 3.44836 R10 3.46243 -0.00024 -0.00057 0.00000 -0.00057 3.46186 R11 4.33463 -0.00005 -0.00066 0.00000 -0.00066 4.33397 R12 2.71975 0.00002 0.00013 0.00000 0.00013 2.71988 R13 2.69955 -0.00002 -0.00006 0.00000 -0.00006 2.69949 R14 2.06225 0.00002 0.00005 0.00000 0.00005 2.06230 R15 4.16888 -0.00003 -0.00014 0.00000 -0.00014 4.16874 R16 2.71703 0.00006 -0.00008 0.00000 -0.00008 2.71694 R17 2.05541 -0.00000 -0.00000 0.00000 -0.00000 2.05541 R18 4.18206 -0.00003 0.00045 0.00000 0.00045 4.18251 R19 2.68465 -0.00002 0.00007 0.00000 0.00007 2.68472 R20 2.05862 -0.00000 0.00001 0.00000 0.00001 2.05863 R21 4.23901 -0.00001 -0.00007 0.00000 -0.00007 4.23895 R22 2.72875 0.00004 0.00002 0.00000 0.00002 2.72877 R23 2.05659 -0.00001 -0.00003 0.00000 -0.00003 2.05656 R24 4.24047 -0.00001 -0.00008 0.00000 -0.00008 4.24040 R25 2.05726 -0.00001 -0.00002 0.00000 -0.00002 2.05725 R26 4.17629 -0.00000 0.00009 0.00000 0.00009 4.17637 R27 2.65403 0.00001 0.00002 0.00000 0.00002 2.65405 R28 2.66811 -0.00003 -0.00012 0.00000 -0.00012 2.66799 R29 2.64897 -0.00002 0.00000 0.00000 0.00000 2.64898 R30 2.06222 0.00010 0.00026 0.00000 0.00026 2.06248 R31 2.64222 0.00004 0.00009 0.00000 0.00009 2.64230 R32 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R33 2.65167 0.00005 0.00015 0.00000 0.00015 2.65181 R34 2.06549 0.00000 -0.00001 0.00000 -0.00001 2.06548 R35 2.63835 -0.00001 -0.00000 0.00000 -0.00000 2.63834 R36 2.06509 0.00000 0.00001 0.00000 0.00001 2.06509 R37 2.06874 0.00001 0.00011 0.00000 0.00011 2.06885 R38 2.66521 -0.00000 -0.00000 0.00000 -0.00000 2.66520 R39 2.65800 0.00004 0.00002 0.00000 0.00002 2.65802 R40 2.64107 0.00000 0.00000 0.00000 0.00000 2.64107 R41 2.06593 -0.00000 0.00001 0.00000 0.00001 2.06593 R42 2.64736 -0.00004 0.00003 0.00000 0.00003 2.64739 R43 2.06526 -0.00000 0.00000 0.00000 0.00000 2.06527 R44 2.64518 -0.00001 -0.00001 0.00000 -0.00001 2.64516 R45 2.06552 0.00000 -0.00001 0.00000 -0.00001 2.06551 R46 2.64590 0.00004 0.00006 0.00000 0.00006 2.64596 R47 2.06533 -0.00000 -0.00002 0.00000 -0.00002 2.06531 R48 2.06198 -0.00008 0.00000 0.00000 0.00000 2.06198 R49 2.65999 -0.00012 -0.00016 0.00000 -0.00016 2.65983 R50 2.66800 -0.00003 0.00002 0.00000 0.00002 2.66802 R51 2.64930 -0.00003 -0.00003 0.00000 -0.00003 2.64927 R52 2.06304 0.00012 0.00023 0.00000 0.00023 2.06328 R53 2.64213 0.00005 0.00010 0.00000 0.00010 2.64223 R54 2.06535 -0.00001 -0.00002 0.00000 -0.00002 2.06533 R55 2.65006 0.00005 0.00014 0.00000 0.00014 2.65020 R56 2.06533 -0.00000 0.00000 0.00000 0.00000 2.06533 R57 2.63960 -0.00000 -0.00004 0.00000 -0.00004 2.63956 R58 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R59 2.06905 0.00004 0.00007 0.00000 0.00007 2.06912 A1 2.07257 0.00000 -0.00035 0.00000 -0.00035 2.07222 A2 1.87433 -0.00000 -0.00044 0.00000 -0.00044 1.87389 A3 1.83345 0.00003 0.00025 0.00000 0.00025 1.83370 A4 1.85396 0.00001 -0.00004 0.00000 -0.00004 1.85392 A5 1.87241 -0.00001 0.00002 0.00000 0.00002 1.87243 A6 1.90661 -0.00003 0.00023 0.00000 0.00023 1.90683 A7 1.78708 0.00007 0.00069 0.00000 0.00069 1.78777 A8 1.83078 -0.00018 -0.00100 0.00000 -0.00100 1.82978 A9 2.00521 0.00008 -0.00022 0.00000 -0.00022 2.00499 A10 1.86235 0.00010 0.00022 0.00000 0.00022 1.86257 A11 2.05832 -0.00012 0.00019 0.00000 0.00019 2.05851 A12 1.90186 0.00004 0.00001 0.00000 0.00001 1.90187 A13 1.88597 0.00001 -0.00011 0.00000 -0.00011 1.88585 A14 2.19688 0.00002 0.00003 0.00000 0.00003 2.19691 A15 2.19980 -0.00003 0.00010 0.00000 0.00010 2.19989 A16 2.12215 -0.00000 -0.00002 0.00000 -0.00002 2.12214 A17 1.87321 -0.00000 0.00010 0.00000 0.00010 1.87332 A18 2.20557 -0.00001 -0.00017 0.00000 -0.00017 2.20540 A19 2.20376 0.00001 0.00009 0.00000 0.00009 2.20385 A20 2.16466 0.00001 -0.00016 0.00000 -0.00016 2.16450 A21 1.90048 -0.00002 -0.00005 0.00000 -0.00005 1.90043 A22 2.18709 -0.00000 -0.00018 0.00000 -0.00018 2.18691 A23 2.19293 0.00003 0.00024 0.00000 0.00024 2.19317 A24 2.11012 0.00001 -0.00005 0.00000 -0.00005 2.11007 A25 1.87660 0.00003 -0.00002 0.00000 -0.00002 1.87658 A26 2.20584 -0.00003 -0.00005 0.00000 -0.00005 2.20579 A27 2.19992 -0.00000 0.00006 0.00000 0.00006 2.19998 A28 2.13149 0.00001 -0.00005 0.00000 -0.00005 2.13144 A29 1.88823 -0.00002 0.00009 0.00000 0.00009 1.88831 A30 2.20506 0.00001 -0.00028 0.00000 -0.00028 2.20479 A31 2.18977 0.00000 0.00018 0.00000 0.00018 2.18995 A32 2.12341 0.00002 -0.00034 0.00000 -0.00034 2.12307 A33 2.12463 -0.00013 -0.00030 0.00000 -0.00030 2.12433 A34 2.08009 0.00005 -0.00006 0.00000 -0.00006 2.08003 A35 2.07778 0.00008 0.00033 0.00000 0.00033 2.07811 A36 2.10191 -0.00003 -0.00015 0.00000 -0.00015 2.10176 A37 2.09060 0.00001 -0.00001 0.00000 -0.00001 2.09058 A38 2.09056 0.00003 0.00017 0.00000 0.00017 2.09072 A39 2.09586 -0.00001 -0.00006 0.00000 -0.00006 2.09580 A40 2.08820 -0.00000 -0.00002 0.00000 -0.00002 2.08818 A41 2.09910 0.00001 0.00009 0.00000 0.00009 2.09919 A42 2.09358 0.00001 0.00007 0.00000 0.00007 2.09365 A43 2.09584 -0.00001 0.00001 0.00000 0.00001 2.09584 A44 2.09376 -0.00000 -0.00007 0.00000 -0.00007 2.09368 A45 2.09497 0.00000 0.00001 0.00000 0.00001 2.09498 A46 2.09791 0.00001 0.00001 0.00000 0.00001 2.09792 A47 2.09030 -0.00001 -0.00002 0.00000 -0.00002 2.09028 A48 2.10225 -0.00005 -0.00020 0.00000 -0.00020 2.10205 A49 2.08781 0.00003 0.00006 0.00000 0.00006 2.08787 A50 2.09308 0.00002 0.00015 0.00000 0.00015 2.09323 A51 2.06193 -0.00017 -0.00029 0.00000 -0.00029 2.06164 A52 2.14186 0.00025 0.00025 0.00000 0.00025 2.14211 A53 2.07730 -0.00008 0.00003 0.00000 0.00003 2.07733 A54 2.10259 0.00005 -0.00002 0.00000 -0.00002 2.10257 A55 2.09223 -0.00003 -0.00006 0.00000 -0.00006 2.09217 A56 2.08836 -0.00002 0.00008 0.00000 0.00008 2.08844 A57 2.09677 0.00001 0.00002 0.00000 0.00002 2.09679 A58 2.08733 -0.00001 -0.00010 0.00000 -0.00010 2.08723 A59 2.09908 -0.00000 0.00008 0.00000 0.00008 2.09917 A60 2.09034 -0.00003 -0.00000 0.00000 -0.00000 2.09034 A61 2.09662 0.00001 0.00004 0.00000 0.00004 2.09666 A62 2.09621 0.00001 -0.00004 0.00000 -0.00004 2.09617 A63 2.09946 0.00001 0.00000 0.00000 0.00000 2.09946 A64 2.09854 -0.00001 -0.00009 0.00000 -0.00009 2.09844 A65 2.08518 -0.00000 0.00009 0.00000 0.00009 2.08527 A66 2.09988 0.00002 -0.00003 0.00000 -0.00003 2.09986 A67 2.10280 0.00003 0.00007 0.00000 0.00007 2.10287 A68 2.08049 -0.00005 -0.00004 0.00000 -0.00004 2.08045 A69 2.13858 -0.00025 -0.00051 0.00000 -0.00051 2.13806 A70 2.06934 0.00012 0.00025 0.00000 0.00025 2.06959 A71 2.07396 0.00013 0.00028 0.00000 0.00028 2.07424 A72 2.09964 -0.00003 -0.00013 0.00000 -0.00013 2.09951 A73 2.10346 -0.00005 -0.00008 0.00000 -0.00008 2.10337 A74 2.08003 0.00008 0.00022 0.00000 0.00022 2.08025 A75 2.10131 -0.00002 -0.00001 0.00000 -0.00001 2.10130 A76 2.08366 0.00000 0.00005 0.00000 0.00005 2.08371 A77 2.09822 0.00002 -0.00005 0.00000 -0.00005 2.09817 A78 2.08946 0.00002 0.00004 0.00000 0.00004 2.08950 A79 2.09738 -0.00001 -0.00007 0.00000 -0.00007 2.09731 A80 2.09628 -0.00001 0.00003 0.00000 0.00003 2.09631 A81 2.09611 -0.00002 -0.00003 0.00000 -0.00003 2.09608 A82 2.09884 0.00002 0.00003 0.00000 0.00003 2.09887 A83 2.08816 -0.00000 -0.00000 0.00000 -0.00000 2.08816 A84 2.10544 -0.00007 -0.00014 0.00000 -0.00014 2.10529 A85 2.08438 0.00004 -0.00001 0.00000 -0.00001 2.08436 A86 2.09326 0.00003 0.00014 0.00000 0.00014 2.09341 A87 1.72106 0.00001 -0.00040 0.00000 -0.00040 1.72066 A88 1.60441 -0.00005 -0.00017 0.00000 -0.00017 1.60424 A89 2.41294 -0.00002 0.00050 0.00000 0.00050 2.41344 A90 1.75761 -0.00003 0.00041 0.00000 0.00041 1.75802 A91 1.52628 0.00000 -0.00023 0.00000 -0.00023 1.52605 A92 1.92692 0.00004 -0.00063 0.00000 -0.00063 1.92629 A93 2.57762 0.00005 -0.00052 0.00000 -0.00052 2.57710 A94 1.54902 0.00004 0.00052 0.00000 0.00052 1.54954 A95 2.14267 0.00002 -0.00017 0.00000 -0.00017 2.14250 A96 2.72117 0.00002 -0.00006 0.00000 -0.00006 2.72111 A97 2.26960 -0.00003 0.00026 0.00000 0.00026 2.26987 A98 1.69005 -0.00001 0.00017 0.00000 0.00017 1.69022 A99 1.61943 0.00001 0.00002 0.00000 0.00002 1.61945 A100 1.64260 -0.00001 0.00018 0.00000 0.00018 1.64278 A101 1.82884 -0.00002 -0.00040 0.00000 -0.00040 1.82844 A102 2.45857 -0.00000 -0.00069 0.00000 -0.00069 2.45788 A103 2.71818 -0.00001 0.00059 0.00000 0.00059 2.71876 A104 2.06984 -0.00001 0.00075 0.00000 0.00075 2.07060 A105 1.09568 0.00002 0.00009 0.00000 0.00009 1.09577 A106 1.10026 0.00000 0.00006 0.00000 0.00006 1.10033 A107 1.09776 0.00000 -0.00008 0.00000 -0.00008 1.09769 A108 1.10481 0.00001 -0.00011 0.00000 -0.00011 1.10470 A109 1.09092 0.00002 0.00001 0.00000 0.00001 1.09093 D1 -1.59632 -0.00002 -0.00261 0.00000 -0.00261 -1.59892 D2 0.35090 0.00002 0.00327 0.00000 0.00327 0.35417 D3 -1.20296 -0.00002 0.00278 0.00000 0.00278 -1.20017 D4 -2.91976 0.00007 0.00261 0.00000 0.00261 -2.91715 D5 -3.04321 0.00002 0.00319 0.00000 0.00319 -3.04003 D6 2.62211 -0.00001 0.00347 0.00000 0.00347 2.62559 D7 2.10746 0.00002 0.00316 0.00000 0.00316 2.11062 D8 2.25943 0.00008 0.00226 0.00000 0.00226 2.26169 D9 1.68215 -0.00002 -0.00086 0.00000 -0.00086 1.68129 D10 -1.28511 0.00004 0.00115 0.00000 0.00115 -1.28396 D11 1.51620 -0.00002 0.00025 0.00000 0.00025 1.51644 D12 -1.88734 0.00000 -0.00048 0.00000 -0.00048 -1.88781 D13 1.05959 0.00000 -0.00195 0.00000 -0.00195 1.05764 D14 2.66110 -0.00004 -0.00204 0.00000 -0.00204 2.65905 D15 -1.97991 -0.00003 -0.00149 0.00000 -0.00149 -1.98140 D16 -1.43663 0.00004 -0.00187 0.00000 -0.00187 -1.43850 D17 -0.57968 0.00000 -0.00136 0.00000 -0.00136 -0.58105 D18 -0.89375 -0.00004 -0.00127 0.00000 -0.00127 -0.89502 D19 -1.55268 -0.00005 -0.00127 0.00000 -0.00127 -1.55394 D20 2.45005 0.00005 0.00182 0.00000 0.00182 2.45188 D21 -0.73162 -0.00002 0.00103 0.00000 0.00103 -0.73060 D22 -1.89088 0.00012 0.00198 0.00000 0.00198 -1.88889 D23 1.21063 0.00004 0.00119 0.00000 0.00119 1.21182 D24 0.19684 0.00010 0.00119 0.00000 0.00119 0.19803 D25 -2.98484 0.00002 0.00039 0.00000 0.00039 -2.98444 D26 -0.77784 -0.00001 0.00187 0.00000 0.00187 -0.77598 D27 2.43397 -0.00002 0.00206 0.00000 0.00206 2.43603 D28 -2.69633 0.00012 0.00261 0.00000 0.00261 -2.69372 D29 0.51548 0.00011 0.00281 0.00000 0.00281 0.51829 D30 1.44177 0.00007 0.00228 0.00000 0.00228 1.44405 D31 -1.62960 0.00006 0.00247 0.00000 0.00247 -1.62713 D32 0.03081 -0.00006 -0.00030 0.00000 -0.00030 0.03050 D33 3.11653 -0.00007 0.00018 0.00000 0.00018 3.11671 D34 1.91856 -0.00002 0.00015 0.00000 0.00015 1.91871 D35 -1.27890 -0.00003 0.00063 0.00000 0.00063 -1.27827 D36 -2.12469 -0.00008 0.00054 0.00000 0.00054 -2.12415 D37 0.96104 -0.00009 0.00102 0.00000 0.00102 0.96206 D38 2.68958 0.00017 0.00602 0.00000 0.00602 2.69560 D39 0.96914 0.00016 0.00640 0.00000 0.00640 0.97554 D40 -1.17348 0.00014 0.00653 0.00000 0.00653 -1.16695 D41 -1.82036 0.00013 0.00637 0.00000 0.00637 -1.81400 D42 -2.05204 0.00011 0.00545 0.00000 0.00545 -2.04659 D43 -0.84536 0.00010 0.00447 0.00000 0.00447 -0.84089 D44 -0.64518 0.00013 0.00609 0.00000 0.00609 -0.63909 D45 0.57920 0.00010 0.00508 0.00000 0.00508 0.58427 D46 -1.14124 0.00009 0.00545 0.00000 0.00545 -1.13579 D47 2.99933 0.00007 0.00558 0.00000 0.00558 3.00491 D48 2.35244 0.00006 0.00542 0.00000 0.00542 2.35786 D49 2.12077 0.00005 0.00450 0.00000 0.00450 2.12527 D50 -2.95574 0.00003 0.00352 0.00000 0.00352 -2.95222 D51 -2.75556 0.00006 0.00514 0.00000 0.00514 -2.75042 D52 -1.54580 0.00003 0.00463 0.00000 0.00463 -1.54117 D53 3.01695 0.00002 0.00500 0.00000 0.00500 3.02195 D54 0.87433 -0.00001 0.00513 0.00000 0.00513 0.87946 D55 0.22745 -0.00002 0.00497 0.00000 0.00497 0.23242 D56 -0.00423 -0.00003 0.00405 0.00000 0.00405 -0.00018 D57 1.20245 -0.00005 0.00307 0.00000 0.00307 1.20552 D58 1.40263 -0.00002 0.00469 0.00000 0.00469 1.40732 D59 -0.02369 0.00000 0.00062 0.00000 0.00062 -0.02307 D60 -3.12852 0.00001 -0.00006 0.00000 -0.00006 -3.12858 D61 -3.13172 0.00001 0.00024 0.00000 0.00024 -3.13148 D62 0.04663 0.00001 -0.00044 0.00000 -0.00044 0.04619 D63 0.01889 0.00000 -0.00051 0.00000 -0.00051 0.01838 D64 -3.10603 -0.00000 0.00012 0.00000 0.00012 -3.10591 D65 3.12685 -0.00000 -0.00013 0.00000 -0.00013 3.12672 D66 0.00193 -0.00001 0.00050 0.00000 0.00050 0.00243 D67 1.91726 -0.00006 0.00110 0.00000 0.00110 1.91836 D68 -1.37625 -0.00001 0.00032 0.00000 0.00032 -1.37593 D69 0.21489 0.00003 0.00104 0.00000 0.00104 0.21593 D70 2.77845 0.00003 -0.00007 0.00000 -0.00007 2.77838 D71 -2.77760 0.00002 -0.00007 0.00000 -0.00007 -2.77766 D72 0.01972 -0.00001 -0.00050 0.00000 -0.00050 0.01921 D73 3.08603 -0.00000 -0.00030 0.00000 -0.00030 3.08573 D74 3.12460 -0.00001 0.00017 0.00000 0.00017 3.12477 D75 -0.09228 -0.00000 0.00038 0.00000 0.00038 -0.09190 D76 0.88814 -0.00004 0.00103 0.00000 0.00103 0.88917 D77 -2.90353 -0.00007 0.00084 0.00000 0.00084 -2.90269 D78 -0.76802 0.00002 0.00119 0.00000 0.00119 -0.76684 D79 2.76557 0.00002 0.00013 0.00000 0.00013 2.76570 D80 -2.77371 0.00003 0.00017 0.00000 0.00017 -2.77354 D81 -0.00815 0.00001 0.00019 0.00000 0.00019 -0.00796 D82 3.09154 0.00000 0.00020 0.00000 0.00020 3.09174 D83 -3.07415 0.00001 0.00001 0.00000 0.00001 -3.07414 D84 0.02554 -0.00000 0.00001 0.00000 0.00001 0.02556 D85 -0.15221 -0.00005 0.00117 0.00000 0.00117 -0.15105 D86 1.57754 -0.00004 0.00048 0.00000 0.00048 1.57802 D87 -1.72157 0.00002 0.00169 0.00000 0.00169 -1.71988 D88 -2.76369 0.00001 0.00026 0.00000 0.00026 -2.76343 D89 2.77392 0.00002 0.00029 0.00000 0.00029 2.77420 D90 -0.00668 -0.00001 0.00020 0.00000 0.00020 -0.00649 D91 3.11842 -0.00000 -0.00043 0.00000 -0.00043 3.11799 D92 -3.10655 0.00000 0.00019 0.00000 0.00019 -3.10636 D93 0.01855 0.00001 -0.00043 0.00000 -0.00043 0.01811 D94 -1.16863 -0.00004 0.00078 0.00000 0.00078 -1.16785 D95 0.60907 -0.00003 0.00030 0.00000 0.00030 0.60937 D96 2.39400 0.00004 0.00236 0.00000 0.00236 2.39636 D97 2.76294 -0.00000 0.00000 0.00000 0.00000 2.76294 D98 -2.77166 0.00001 0.00001 0.00000 0.00001 -2.77164 D99 -2.35021 -0.00008 0.00117 0.00000 0.00117 -2.34904 D100 -0.41401 -0.00003 0.00008 0.00000 0.00008 -0.41393 D101 1.15849 0.00003 0.00072 0.00000 0.00072 1.15921 D102 2.78050 0.00001 -0.00018 0.00000 -0.00018 2.78032 D103 -2.76125 0.00003 -0.00022 0.00000 -0.00022 -2.76147 D104 3.10098 -0.00000 0.00105 0.00000 0.00105 3.10204 D105 -0.05745 0.00001 0.00095 0.00000 0.00095 -0.05651 D106 -0.00058 0.00007 0.00186 0.00000 0.00186 0.00128 D107 3.12417 0.00009 0.00175 0.00000 0.00175 3.12592 D108 -3.09790 0.00000 -0.00105 0.00000 -0.00105 -3.09896 D109 0.03344 0.00004 0.00029 0.00000 0.00029 0.03373 D110 0.00469 -0.00007 -0.00184 0.00000 -0.00184 0.00285 D111 3.13604 -0.00004 -0.00051 0.00000 -0.00051 3.13553 D112 -0.00185 -0.00003 -0.00089 0.00000 -0.00089 -0.00275 D113 3.13321 -0.00001 -0.00017 0.00000 -0.00017 3.13303 D114 -3.12660 -0.00005 -0.00078 0.00000 -0.00078 -3.12739 D115 0.00846 -0.00002 -0.00006 0.00000 -0.00006 0.00839 D116 0.00021 -0.00001 -0.00012 0.00000 -0.00012 0.00009 D117 3.13787 0.00002 0.00098 0.00000 0.00098 3.13886 D118 -3.13481 -0.00004 -0.00084 0.00000 -0.00084 -3.13566 D119 0.00285 -0.00000 0.00026 0.00000 0.00026 0.00311 D120 0.00389 0.00001 0.00014 0.00000 0.00014 0.00403 D121 -3.13977 0.00002 0.00049 0.00000 0.00049 -3.13928 D122 -3.13378 -0.00002 -0.00097 0.00000 -0.00097 -3.13474 D123 0.00574 -0.00002 -0.00061 0.00000 -0.00061 0.00513 D124 -0.00637 0.00003 0.00086 0.00000 0.00086 -0.00551 D125 -3.13768 -0.00000 -0.00049 0.00000 -0.00049 -3.13817 D126 3.13729 0.00003 0.00051 0.00000 0.00051 3.13779 D127 0.00598 -0.00001 -0.00084 0.00000 -0.00084 0.00514 D128 -3.07678 -0.00004 -0.00017 0.00000 -0.00017 -3.07695 D129 0.06675 -0.00001 0.00039 0.00000 0.00039 0.06713 D130 -0.00275 -0.00002 -0.00035 0.00000 -0.00035 -0.00309 D131 3.14078 0.00001 0.00021 0.00000 0.00021 3.14099 D132 3.07122 0.00000 -0.00021 0.00000 -0.00021 3.07102 D133 -0.07582 -0.00000 -0.00032 0.00000 -0.00032 -0.07614 D134 0.00044 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D135 3.13659 -0.00001 -0.00012 0.00000 -0.00012 3.13647 D136 0.00599 0.00003 0.00053 0.00000 0.00053 0.00651 D137 -3.13670 0.00001 0.00001 0.00000 0.00001 -3.13670 D138 -3.13753 -0.00000 -0.00003 0.00000 -0.00003 -3.13757 D139 0.00296 -0.00002 -0.00055 0.00000 -0.00055 0.00241 D140 -0.00688 -0.00001 -0.00035 0.00000 -0.00035 -0.00723 D141 3.14040 -0.00001 -0.00022 0.00000 -0.00022 3.14017 D142 3.13582 0.00000 0.00017 0.00000 0.00017 3.13599 D143 -0.00009 0.00001 0.00030 0.00000 0.00030 0.00021 D144 0.00459 -0.00001 0.00000 0.00000 0.00000 0.00459 D145 -3.13336 0.00001 0.00066 0.00000 0.00066 -3.13271 D146 3.14050 -0.00001 -0.00012 0.00000 -0.00012 3.14038 D147 0.00255 0.00001 0.00053 0.00000 0.00053 0.00308 D148 -0.00138 0.00002 0.00017 0.00000 0.00017 -0.00121 D149 -3.13760 0.00003 0.00028 0.00000 0.00028 -3.13731 D150 3.13659 -0.00001 -0.00048 0.00000 -0.00048 3.13612 D151 0.00038 0.00000 -0.00036 0.00000 -0.00036 0.00002 D152 3.10391 0.00000 0.00002 0.00000 0.00002 3.10392 D153 -0.02628 -0.00003 -0.00113 0.00000 -0.00113 -0.02741 D154 0.01833 0.00001 -0.00046 0.00000 -0.00046 0.01786 D155 -3.11187 -0.00002 -0.00161 0.00000 -0.00161 -3.11347 D156 -3.12053 0.00002 0.00010 0.00000 0.00010 -3.12043 D157 0.00482 -0.00001 -0.00063 0.00000 -0.00063 0.00419 D158 -0.03270 -0.00001 0.00054 0.00000 0.00054 -0.03217 D159 3.09265 -0.00003 -0.00020 0.00000 -0.00020 3.09245 D160 0.00577 -0.00001 0.00015 0.00000 0.00015 0.00592 D161 -3.13431 -0.00002 -0.00079 0.00000 -0.00079 -3.13510 D162 3.13612 0.00002 0.00128 0.00000 0.00127 3.13739 D163 -0.00397 0.00001 0.00033 0.00000 0.00033 -0.00363 D164 -0.01592 -0.00000 0.00010 0.00000 0.00010 -0.01582 D165 3.13793 -0.00000 -0.00036 0.00000 -0.00036 3.13757 D166 3.12415 0.00001 0.00105 0.00000 0.00105 3.12520 D167 -0.00519 0.00001 0.00059 0.00000 0.00059 -0.00460 D168 0.00160 0.00001 -0.00003 0.00000 -0.00003 0.00157 D169 -3.12771 0.00001 0.00029 0.00000 0.00029 -3.12741 D170 3.13095 0.00001 0.00043 0.00000 0.00043 3.13138 D171 0.00164 0.00001 0.00076 0.00000 0.00076 0.00240 D172 0.02294 -0.00001 -0.00030 0.00000 -0.00030 0.02264 D173 -3.10233 0.00002 0.00044 0.00000 0.00044 -3.10189 D174 -3.13086 -0.00001 -0.00062 0.00000 -0.00062 -3.13148 D175 0.02706 0.00002 0.00012 0.00000 0.00012 0.02717 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.034913 0.001800 NO RMS Displacement 0.006074 0.001200 NO Predicted change in Energy=-2.727744D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H20PRhS6 Framework group C1[X(C23H20PRhS6)] Deg. of freedom 147 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 16 0 -1.389857 -0.333608 -1.897520 2 16 0 -2.501969 1.299555 -1.455741 3 16 0 -4.410246 0.645156 -1.016114 4 16 0 -4.468345 0.508312 1.020732 5 16 0 -3.360265 -1.155942 1.517590 6 16 0 -1.419786 -0.563840 1.680440 7 15 0 1.241046 0.374642 0.055304 8 6 0 1.396131 -2.916246 0.064796 9 6 0 0.944860 -2.914051 -1.301929 10 6 0 -0.435326 -3.316765 -1.297948 11 6 0 -0.845217 -3.540524 0.043800 12 6 0 0.293572 -3.286041 0.894408 13 6 0 2.008212 0.552686 1.702766 14 6 0 1.917772 -0.459140 2.672582 15 6 0 2.556965 -0.313884 3.911662 16 6 0 3.293582 0.841774 4.189046 17 6 0 3.392980 1.857438 3.225854 18 6 0 2.752880 1.716497 1.993115 19 6 0 0.580811 2.047552 -0.253462 20 6 0 -0.101206 2.697286 0.796215 21 6 0 -0.693442 3.946360 0.590434 22 6 0 -0.620504 4.560890 -0.666411 23 6 0 0.055241 3.923465 -1.713497 24 6 0 0.652778 2.673480 -1.511022 25 6 0 2.647990 0.142831 -1.094813 26 6 0 3.983960 0.091202 -0.654769 27 6 0 5.021843 -0.133152 -1.570132 28 6 0 4.742066 -0.300841 -2.929759 29 6 0 3.413049 -0.262954 -3.375947 30 6 0 2.374110 -0.056629 -2.465411 31 1 0 2.396868 -2.648790 0.408277 32 1 0 1.546100 -2.686006 -2.179165 33 1 0 -1.079077 -3.366627 -2.175357 34 1 0 -1.845108 -3.812298 0.376544 35 1 0 0.297323 -3.350322 1.981150 36 1 0 1.333026 -1.357264 2.466081 37 1 0 2.471538 -1.105530 4.659930 38 1 0 3.789869 0.956196 5.156138 39 1 0 3.969432 2.761362 3.437603 40 1 0 2.834181 2.508489 1.241650 41 1 0 -0.166128 2.223137 1.779145 42 1 0 -1.214441 4.439027 1.415208 43 1 0 -1.084865 5.537156 -0.827570 44 1 0 0.123931 4.399778 -2.694756 45 1 0 1.178504 2.194443 -2.338521 46 1 0 4.224442 0.215523 0.402976 47 1 0 6.053305 -0.176498 -1.211396 48 1 0 5.554411 -0.471792 -3.640642 49 1 0 3.183344 -0.406211 -4.434798 50 1 0 1.335094 -0.064654 -2.810740 51 45 0 -0.193524 -1.402451 -0.153977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1335929 0.0910919 0.0863459 Standard basis: def2TZVPP (5D, 7F) There are 1535 symmetry adapted cartesian basis functions of A symmetry. There are 1343 symmetry adapted basis functions of A symmetry. 1343 basis functions, 2095 primitive gaussians, 1535 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 5026.6336032394 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 51. 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= 118828 NPrTT= 347352 LenC2= 97899 LenP2D= 195950. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1343 RedAO= T EigKep= 5.68D-06 NBF= 1343 NBsUse= 1343 1.00D-06 EigRej= -1.00D+00 NBFU= 1343 Defaulting to unpruned grid for atomic number 45. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001807 -0.001117 -0.000475 Ang= -0.25 deg. ExpMin= 3.70D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+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 Defaulting to unpruned grid for atomic number 45. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Inv3: Mode=1 IEnd= 47163675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3641 3567. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3805. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3623 3182. Error on total polarization charges = 0.02295 SCF Done: E(RMN15L) = -3728.66377391 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0226 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 118828 NPrTT= 347352 LenC2= 97899 LenP2D= 195950. 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=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000098818 0.000029302 -0.000017192 2 16 -0.000127393 -0.000033906 0.000015688 3 16 0.000025712 0.000020151 -0.000001630 4 16 0.000020031 -0.000008492 0.000001127 5 16 -0.000003080 -0.000004088 0.000002486 6 16 0.000032603 0.000003446 0.000031089 7 15 0.000074703 -0.000053653 0.000016573 8 6 -0.000008523 -0.000035983 -0.000125982 9 6 0.000038033 0.000108311 0.000033316 10 6 -0.000043375 -0.000021950 0.000033961 11 6 0.000048878 -0.000015590 0.000007882 12 6 0.000059553 0.000097354 0.000079194 13 6 -0.000043256 0.000000954 -0.000008536 14 6 -0.000015062 0.000005535 0.000012391 15 6 0.000019488 -0.000006226 -0.000021467 16 6 0.000021114 0.000014625 -0.000033958 17 6 0.000020161 -0.000030072 0.000013980 18 6 0.000027658 0.000017236 0.000005758 19 6 -0.000036665 0.000010899 0.000036783 20 6 -0.000003259 0.000021470 -0.000031217 21 6 -0.000029138 -0.000027239 0.000001258 22 6 0.000003232 -0.000004666 0.000000840 23 6 0.000021664 0.000013781 0.000027964 24 6 0.000021791 0.000043464 -0.000027352 25 6 0.000008814 0.000052605 -0.000015063 26 6 0.000008846 0.000011837 0.000005931 27 6 0.000006178 0.000025754 -0.000029333 28 6 -0.000033923 0.000018662 0.000000061 29 6 0.000036210 -0.000025072 0.000005250 30 6 -0.000041342 -0.000103748 0.000024849 31 1 -0.000006592 0.000000791 -0.000005904 32 1 0.000004237 0.000005877 -0.000033570 33 1 -0.000021232 -0.000012402 0.000021133 34 1 -0.000001669 -0.000003645 0.000017460 35 1 -0.000012028 -0.000042843 0.000002442 36 1 0.000002979 0.000056304 0.000032169 37 1 0.000005748 0.000005004 0.000002142 38 1 -0.000009925 0.000004008 0.000006097 39 1 -0.000004108 0.000003580 -0.000002783 40 1 0.000016437 -0.000023806 0.000021927 41 1 -0.000011907 0.000005510 -0.000006117 42 1 0.000003073 0.000011011 -0.000002366 43 1 -0.000004858 0.000002425 0.000007058 44 1 -0.000014338 -0.000012772 -0.000011263 45 1 -0.000032088 0.000061492 0.000040089 46 1 -0.000014780 -0.000013000 0.000004566 47 1 -0.000000480 -0.000006526 0.000006723 48 1 -0.000006611 -0.000003266 -0.000006454 49 1 -0.000004088 0.000011103 -0.000001202 50 1 0.000038320 -0.000050618 -0.000003603 51 45 -0.000134566 -0.000122925 -0.000133196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134566 RMS 0.000037131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138422 RMS 0.000031052 Search for a local minimum. Step number 4 out of a maximum of 306 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 1 2 3 4 DE= -7.18D-06 DEPred=-2.73D-06 R= 2.63D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 2.5227D-01 8.3080D-02 Trust test= 2.63D+00 RLast= 2.77D-02 DXMaxT set to 1.50D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00255 0.00502 0.00798 0.00931 0.01353 Eigenvalues --- 0.01469 0.01531 0.01683 0.01770 0.01961 Eigenvalues --- 0.01988 0.01996 0.02005 0.02032 0.02034 Eigenvalues --- 0.02043 0.02047 0.02063 0.02066 0.02067 Eigenvalues --- 0.02072 0.02078 0.02083 0.02086 0.02088 Eigenvalues --- 0.02089 0.02091 0.02091 0.02091 0.02101 Eigenvalues --- 0.02103 0.02104 0.02180 0.02228 0.02877 Eigenvalues --- 0.02933 0.03017 0.03247 0.03316 0.03449 Eigenvalues --- 0.03518 0.03581 0.03649 0.03673 0.03716 Eigenvalues --- 0.04073 0.04628 0.05047 0.05132 0.05822 Eigenvalues --- 0.06381 0.06761 0.08358 0.09086 0.09401 Eigenvalues --- 0.10626 0.11260 0.12740 0.13346 0.13719 Eigenvalues --- 0.14688 0.15527 0.15853 0.15986 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16331 0.16761 0.17338 Eigenvalues --- 0.18259 0.18741 0.19020 0.21994 0.21999 Eigenvalues --- 0.22000 0.22000 0.22002 0.22013 0.23312 Eigenvalues --- 0.23464 0.23558 0.23887 0.24090 0.24383 Eigenvalues --- 0.24943 0.24953 0.25072 0.27788 0.28358 Eigenvalues --- 0.29139 0.29924 0.30444 0.30542 0.31307 Eigenvalues --- 0.31676 0.32648 0.33998 0.34244 0.34284 Eigenvalues --- 0.34442 0.34465 0.34468 0.34476 0.34477 Eigenvalues --- 0.34478 0.34478 0.34481 0.34491 0.34507 Eigenvalues --- 0.34589 0.34630 0.34659 0.34884 0.34970 Eigenvalues --- 0.35011 0.35065 0.35303 0.35891 0.40840 Eigenvalues --- 0.40911 0.41030 0.41219 0.41270 0.41762 Eigenvalues --- 0.44441 0.44503 0.44594 0.44860 0.44993 Eigenvalues --- 0.45035 0.45546 0.45569 0.45604 0.45873 Eigenvalues --- 0.45928 0.46003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-5.26000162D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.02957 -0.91821 -1.05223 Iteration 1 RMS(Cart)= 0.00265272 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.82602 0.00004 0.00000 0.00017 0.00017 3.82620 R2 4.47733 0.00001 0.00001 0.00006 0.00007 4.47740 R3 3.90174 -0.00005 0.00000 -0.00030 -0.00030 3.90144 R4 3.85932 0.00000 0.00000 -0.00004 -0.00004 3.85928 R5 3.89323 0.00000 -0.00000 -0.00007 -0.00007 3.89316 R6 3.84621 0.00000 0.00000 0.00001 0.00001 3.84623 R7 4.46074 0.00000 -0.00001 0.00023 0.00022 4.46097 R8 3.45069 0.00005 -0.00003 0.00045 0.00042 3.45111 R9 3.44836 0.00014 0.00006 0.00036 0.00041 3.44878 R10 3.46186 0.00001 -0.00005 0.00041 0.00036 3.46222 R11 4.33397 0.00005 -0.00003 0.00075 0.00072 4.33468 R12 2.71988 -0.00003 -0.00000 -0.00012 -0.00012 2.71976 R13 2.69949 0.00002 0.00000 0.00002 0.00003 2.69952 R14 2.06230 -0.00001 0.00000 -0.00004 -0.00004 2.06226 R15 4.16874 -0.00002 0.00001 0.00005 0.00006 4.16880 R16 2.71694 0.00005 0.00001 0.00015 0.00016 2.71710 R17 2.05541 0.00003 0.00001 0.00001 0.00002 2.05543 R18 4.18251 -0.00005 -0.00002 -0.00068 -0.00070 4.18181 R19 2.68472 -0.00001 0.00001 -0.00015 -0.00014 2.68458 R20 2.05863 -0.00000 0.00000 -0.00001 -0.00001 2.05862 R21 4.23895 -0.00003 -0.00001 0.00001 -0.00000 4.23894 R22 2.72877 0.00001 -0.00000 0.00003 0.00002 2.72879 R23 2.05656 0.00001 -0.00000 0.00004 0.00004 2.05659 R24 4.24040 -0.00000 -0.00001 0.00019 0.00017 4.24057 R25 2.05725 0.00000 -0.00000 0.00002 0.00002 2.05726 R26 4.17637 0.00001 0.00000 -0.00013 -0.00012 4.17625 R27 2.65405 -0.00001 0.00000 -0.00002 -0.00002 2.65403 R28 2.66799 0.00003 -0.00000 0.00014 0.00014 2.66813 R29 2.64898 -0.00001 -0.00000 -0.00002 -0.00003 2.64895 R30 2.06248 -0.00005 0.00001 -0.00026 -0.00025 2.06223 R31 2.64230 -0.00002 0.00000 -0.00009 -0.00009 2.64221 R32 2.06483 -0.00000 -0.00000 -0.00000 -0.00000 2.06483 R33 2.65181 -0.00004 0.00000 -0.00017 -0.00016 2.65165 R34 2.06548 0.00000 -0.00000 0.00001 0.00001 2.06549 R35 2.63834 0.00000 0.00000 0.00000 0.00000 2.63835 R36 2.06509 -0.00000 -0.00000 -0.00001 -0.00001 2.06509 R37 2.06885 -0.00003 -0.00000 -0.00013 -0.00013 2.06872 R38 2.66520 0.00001 0.00000 0.00000 0.00001 2.66521 R39 2.65802 0.00005 0.00002 -0.00000 0.00001 2.65803 R40 2.64107 -0.00000 -0.00000 -0.00000 -0.00000 2.64107 R41 2.06593 -0.00001 -0.00000 -0.00001 -0.00001 2.06592 R42 2.64739 -0.00002 -0.00000 -0.00007 -0.00008 2.64731 R43 2.06527 -0.00000 0.00000 -0.00000 -0.00000 2.06526 R44 2.64516 -0.00002 -0.00001 0.00001 0.00000 2.64517 R45 2.06551 0.00000 0.00000 0.00001 0.00001 2.06553 R46 2.64596 -0.00001 0.00000 -0.00006 -0.00005 2.64591 R47 2.06531 0.00001 -0.00000 0.00002 0.00002 2.06533 R48 2.06198 -0.00007 -0.00003 -0.00004 -0.00007 2.06191 R49 2.65983 0.00000 -0.00002 0.00013 0.00011 2.65995 R50 2.66802 0.00000 0.00000 -0.00006 -0.00005 2.66797 R51 2.64927 -0.00000 -0.00000 0.00001 0.00001 2.64928 R52 2.06328 0.00000 0.00003 -0.00021 -0.00018 2.06310 R53 2.64223 -0.00001 0.00001 -0.00010 -0.00009 2.64214 R54 2.06533 0.00000 -0.00000 0.00002 0.00002 2.06535 R55 2.65020 -0.00003 0.00001 -0.00014 -0.00014 2.65007 R56 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R57 2.63956 0.00001 -0.00000 0.00005 0.00005 2.63961 R58 2.06530 -0.00000 -0.00000 -0.00001 -0.00001 2.06529 R59 2.06912 -0.00004 -0.00001 -0.00004 -0.00005 2.06907 A1 2.07222 0.00002 0.00001 0.00040 0.00041 2.07263 A2 1.87389 0.00002 -0.00000 0.00060 0.00059 1.87448 A3 1.83370 -0.00002 -0.00001 -0.00021 -0.00022 1.83348 A4 1.85392 0.00002 -0.00001 0.00013 0.00012 1.85404 A5 1.87243 0.00000 0.00002 -0.00002 -0.00000 1.87243 A6 1.90683 -0.00001 0.00000 -0.00032 -0.00031 1.90652 A7 1.78777 -0.00007 0.00001 -0.00047 -0.00046 1.78731 A8 1.82978 -0.00000 -0.00019 0.00053 0.00034 1.83012 A9 2.00499 0.00006 -0.00004 0.00040 0.00036 2.00534 A10 1.86257 0.00009 0.00019 -0.00007 0.00013 1.86270 A11 2.05851 0.00004 0.00011 -0.00019 -0.00008 2.05843 A12 1.90187 -0.00011 -0.00008 -0.00015 -0.00023 1.90164 A13 1.88585 0.00003 0.00001 0.00012 0.00013 1.88598 A14 2.19691 -0.00001 -0.00001 0.00003 0.00003 2.19694 A15 2.19989 -0.00003 0.00000 -0.00017 -0.00017 2.19972 A16 2.12214 0.00000 0.00000 -0.00004 -0.00004 2.12210 A17 1.87332 -0.00002 -0.00001 -0.00009 -0.00010 1.87322 A18 2.20540 0.00000 -0.00000 0.00022 0.00022 2.20562 A19 2.20385 0.00001 0.00001 -0.00016 -0.00015 2.20369 A20 2.16450 -0.00000 -0.00002 0.00024 0.00021 2.16471 A21 1.90043 -0.00001 0.00001 -0.00001 -0.00000 1.90043 A22 2.18691 -0.00001 -0.00001 0.00029 0.00028 2.18719 A23 2.19317 0.00002 -0.00000 -0.00029 -0.00029 2.19287 A24 2.11007 0.00000 -0.00000 0.00007 0.00006 2.11013 A25 1.87658 0.00002 -0.00001 0.00009 0.00008 1.87666 A26 2.20579 -0.00002 0.00000 0.00002 0.00003 2.20582 A27 2.19998 -0.00000 0.00000 -0.00012 -0.00012 2.19986 A28 2.13144 0.00001 0.00000 0.00007 0.00007 2.13151 A29 1.88831 -0.00003 0.00000 -0.00013 -0.00013 1.88818 A30 2.20479 0.00003 -0.00000 0.00036 0.00035 2.20514 A31 2.18995 -0.00000 0.00000 -0.00021 -0.00021 2.18974 A32 2.12307 0.00003 -0.00000 0.00052 0.00052 2.12360 A33 2.12433 0.00002 -0.00002 0.00021 0.00019 2.12452 A34 2.08003 0.00003 0.00000 0.00012 0.00013 2.08016 A35 2.07811 -0.00005 0.00001 -0.00035 -0.00034 2.07777 A36 2.10176 0.00002 -0.00000 0.00016 0.00016 2.10192 A37 2.09058 -0.00000 -0.00000 0.00002 0.00002 2.09060 A38 2.09072 -0.00002 0.00000 -0.00018 -0.00017 2.09055 A39 2.09580 0.00001 -0.00000 0.00007 0.00006 2.09587 A40 2.08818 -0.00000 -0.00000 0.00002 0.00002 2.08820 A41 2.09919 -0.00001 0.00000 -0.00009 -0.00009 2.09910 A42 2.09365 -0.00001 0.00000 -0.00008 -0.00007 2.09358 A43 2.09584 -0.00000 -0.00000 -0.00002 -0.00003 2.09582 A44 2.09368 0.00001 -0.00000 0.00010 0.00010 2.09378 A45 2.09498 0.00000 0.00000 -0.00001 -0.00000 2.09498 A46 2.09792 -0.00000 0.00000 0.00001 0.00001 2.09792 A47 2.09028 -0.00000 -0.00000 0.00000 -0.00000 2.09028 A48 2.10205 0.00002 -0.00001 0.00020 0.00019 2.10225 A49 2.08787 0.00000 0.00001 -0.00004 -0.00003 2.08784 A50 2.09323 -0.00002 0.00000 -0.00017 -0.00017 2.09305 A51 2.06164 -0.00005 -0.00006 0.00030 0.00024 2.06189 A52 2.14211 0.00012 0.00010 -0.00015 -0.00006 2.14205 A53 2.07733 -0.00007 -0.00003 -0.00012 -0.00015 2.07718 A54 2.10257 0.00004 0.00002 0.00008 0.00010 2.10267 A55 2.09217 -0.00001 -0.00001 0.00005 0.00004 2.09221 A56 2.08844 -0.00003 -0.00001 -0.00013 -0.00014 2.08830 A57 2.09679 0.00000 0.00000 -0.00001 -0.00000 2.09679 A58 2.08723 0.00001 -0.00000 0.00013 0.00012 2.08735 A59 2.09917 -0.00001 0.00000 -0.00012 -0.00012 2.09905 A60 2.09034 -0.00001 -0.00001 -0.00003 -0.00004 2.09030 A61 2.09666 0.00000 0.00001 -0.00004 -0.00004 2.09662 A62 2.09617 0.00001 0.00000 0.00007 0.00008 2.09625 A63 2.09946 0.00001 0.00001 0.00001 0.00002 2.09948 A64 2.09844 0.00000 -0.00001 0.00011 0.00011 2.09855 A65 2.08527 -0.00002 0.00000 -0.00012 -0.00012 2.08515 A66 2.09986 0.00003 0.00001 0.00007 0.00008 2.09993 A67 2.10287 0.00002 0.00003 -0.00005 -0.00003 2.10284 A68 2.08045 -0.00004 -0.00004 -0.00001 -0.00005 2.08040 A69 2.13806 -0.00009 -0.00011 0.00039 0.00027 2.13834 A70 2.06959 0.00010 0.00008 -0.00023 -0.00015 2.06943 A71 2.07424 -0.00001 0.00002 -0.00020 -0.00018 2.07406 A72 2.09951 0.00001 -0.00000 0.00010 0.00009 2.09961 A73 2.10337 -0.00002 -0.00002 0.00002 -0.00000 2.10337 A74 2.08025 0.00001 0.00003 -0.00013 -0.00010 2.08015 A75 2.10130 -0.00001 -0.00001 -0.00002 -0.00003 2.10127 A76 2.08371 -0.00001 0.00000 -0.00008 -0.00007 2.08364 A77 2.09817 0.00001 0.00000 0.00010 0.00010 2.09827 A78 2.08950 0.00000 0.00000 -0.00000 0.00000 2.08951 A79 2.09731 0.00000 -0.00000 0.00007 0.00006 2.09738 A80 2.09631 -0.00001 0.00000 -0.00007 -0.00007 2.09623 A81 2.09608 0.00001 0.00000 0.00002 0.00003 2.09611 A82 2.09887 -0.00001 0.00000 -0.00002 -0.00002 2.09886 A83 2.08816 -0.00001 -0.00000 -0.00000 -0.00001 2.08815 A84 2.10529 -0.00001 -0.00002 0.00008 0.00006 2.10535 A85 2.08436 0.00003 0.00002 0.00006 0.00008 2.08445 A86 2.09341 -0.00002 -0.00000 -0.00013 -0.00014 2.09327 A87 1.72066 0.00001 -0.00000 0.00059 0.00059 1.72125 A88 1.60424 0.00005 0.00007 -0.00016 -0.00008 1.60415 A89 2.41344 -0.00003 0.00002 -0.00097 -0.00096 2.41248 A90 1.75802 -0.00002 0.00001 -0.00083 -0.00082 1.75719 A91 1.52605 -0.00001 -0.00001 0.00027 0.00027 1.52632 A92 1.92629 0.00001 -0.00002 0.00108 0.00106 1.92735 A93 2.57710 0.00001 -0.00002 0.00088 0.00086 2.57796 A94 1.54954 -0.00000 -0.00001 -0.00036 -0.00037 1.54918 A95 2.14250 0.00002 -0.00002 0.00049 0.00047 2.14297 A96 2.72111 0.00002 -0.00001 0.00021 0.00021 2.72132 A97 2.26987 -0.00001 0.00001 -0.00053 -0.00052 2.26935 A98 1.69022 0.00000 -0.00000 -0.00026 -0.00027 1.68995 A99 1.61945 0.00000 -0.00001 0.00014 0.00013 1.61958 A100 1.64278 -0.00005 -0.00004 -0.00030 -0.00034 1.64245 A101 1.82844 -0.00003 -0.00002 0.00042 0.00040 1.82885 A102 2.45788 0.00000 -0.00001 0.00081 0.00081 2.45869 A103 2.71876 -0.00006 -0.00004 -0.00078 -0.00082 2.71794 A104 2.07060 -0.00007 -0.00004 -0.00097 -0.00102 2.06958 A105 1.09577 0.00001 -0.00000 -0.00004 -0.00004 1.09572 A106 1.10033 -0.00000 0.00000 -0.00008 -0.00008 1.10024 A107 1.09769 0.00001 0.00001 0.00007 0.00008 1.09776 A108 1.10470 0.00002 0.00001 0.00015 0.00016 1.10486 A109 1.09093 0.00001 -0.00000 0.00003 0.00003 1.09096 D1 -1.59892 0.00003 0.00034 0.00172 0.00206 -1.59687 D2 0.35417 -0.00004 -0.00055 -0.00153 -0.00208 0.35209 D3 -1.20017 -0.00004 -0.00055 -0.00116 -0.00171 -1.20188 D4 -2.91715 -0.00002 -0.00058 -0.00033 -0.00091 -2.91806 D5 -3.04003 -0.00002 -0.00055 -0.00149 -0.00203 -3.04206 D6 2.62559 -0.00005 -0.00054 -0.00198 -0.00252 2.62307 D7 2.11062 -0.00003 -0.00056 -0.00133 -0.00189 2.10873 D8 2.26169 -0.00001 -0.00060 0.00041 -0.00018 2.26151 D9 1.68129 -0.00002 0.00026 -0.00018 0.00008 1.68137 D10 -1.28396 -0.00001 -0.00013 -0.00079 -0.00092 -1.28488 D11 1.51644 0.00002 -0.00024 0.00076 0.00052 1.51697 D12 -1.88781 0.00002 0.00004 0.00054 0.00058 -1.88723 D13 1.05764 -0.00000 0.00044 0.00028 0.00072 1.05836 D14 2.65905 0.00005 0.00051 0.00006 0.00057 2.65963 D15 -1.98140 -0.00001 0.00046 -0.00052 -0.00005 -1.98146 D16 -1.43850 -0.00001 0.00042 0.00064 0.00106 -1.43744 D17 -0.58105 0.00001 0.00045 -0.00048 -0.00003 -0.58108 D18 -0.89502 -0.00002 0.00047 -0.00089 -0.00042 -0.89544 D19 -1.55394 -0.00002 0.00047 -0.00093 -0.00046 -1.55440 D20 2.45188 -0.00005 -0.00060 0.00023 -0.00037 2.45151 D21 -0.73060 -0.00007 -0.00077 -0.00027 -0.00104 -0.73164 D22 -1.88889 0.00002 -0.00045 0.00017 -0.00028 -1.88918 D23 1.21182 0.00001 -0.00062 -0.00034 -0.00096 1.21086 D24 0.19803 -0.00009 -0.00071 0.00058 -0.00013 0.19790 D25 -2.98444 -0.00010 -0.00089 0.00007 -0.00081 -2.98526 D26 -0.77598 -0.00005 -0.00042 -0.00024 -0.00066 -0.77663 D27 2.43603 -0.00006 -0.00050 -0.00076 -0.00126 2.43477 D28 -2.69372 -0.00005 -0.00027 -0.00062 -0.00089 -2.69461 D29 0.51829 -0.00006 -0.00036 -0.00114 -0.00149 0.51679 D30 1.44405 -0.00001 -0.00040 -0.00023 -0.00063 1.44342 D31 -1.62713 -0.00002 -0.00048 -0.00075 -0.00123 -1.62836 D32 0.03050 -0.00003 -0.00107 -0.00241 -0.00348 0.02702 D33 3.11671 -0.00008 -0.00144 -0.00322 -0.00465 3.11205 D34 1.91871 -0.00008 -0.00107 -0.00274 -0.00381 1.91490 D35 -1.27827 -0.00013 -0.00143 -0.00355 -0.00498 -1.28325 D36 -2.12415 -0.00004 -0.00086 -0.00312 -0.00398 -2.12813 D37 0.96206 -0.00008 -0.00122 -0.00393 -0.00515 0.95690 D38 2.69560 -0.00002 -0.00092 0.00011 -0.00081 2.69479 D39 0.97554 -0.00003 -0.00092 -0.00048 -0.00140 0.97414 D40 -1.16695 -0.00004 -0.00090 -0.00094 -0.00184 -1.16879 D41 -1.81400 -0.00003 -0.00089 -0.00076 -0.00166 -1.81565 D42 -2.04659 0.00003 -0.00084 0.00035 -0.00049 -2.04709 D43 -0.84089 0.00001 -0.00086 0.00140 0.00054 -0.84035 D44 -0.63909 -0.00003 -0.00090 -0.00044 -0.00134 -0.64043 D45 0.58427 -0.00000 -0.00098 0.00058 -0.00041 0.58387 D46 -1.13579 -0.00001 -0.00098 -0.00001 -0.00099 -1.13678 D47 3.00491 -0.00003 -0.00096 -0.00047 -0.00143 3.00348 D48 2.35786 -0.00001 -0.00096 -0.00029 -0.00125 2.35662 D49 2.12527 0.00005 -0.00091 0.00082 -0.00009 2.12518 D50 -2.95222 0.00003 -0.00093 0.00188 0.00095 -2.95127 D51 -2.75042 -0.00001 -0.00096 0.00003 -0.00093 -2.75135 D52 -1.54117 -0.00007 -0.00125 0.00093 -0.00032 -1.54149 D53 3.02195 -0.00007 -0.00125 0.00035 -0.00090 3.02105 D54 0.87946 -0.00009 -0.00123 -0.00011 -0.00134 0.87812 D55 0.23242 -0.00008 -0.00122 0.00006 -0.00116 0.23126 D56 -0.00018 -0.00002 -0.00117 0.00117 0.00000 -0.00018 D57 1.20552 -0.00004 -0.00120 0.00223 0.00103 1.20656 D58 1.40732 -0.00007 -0.00123 0.00038 -0.00084 1.40648 D59 -0.02307 -0.00002 -0.00002 -0.00070 -0.00073 -0.02380 D60 -3.12858 -0.00001 -0.00004 0.00015 0.00012 -3.12847 D61 -3.13148 -0.00001 -0.00001 -0.00018 -0.00019 -3.13168 D62 0.04619 0.00001 -0.00002 0.00068 0.00065 0.04684 D63 0.01838 0.00002 0.00001 0.00066 0.00067 0.01904 D64 -3.10591 0.00000 0.00002 -0.00025 -0.00024 -3.10615 D65 3.12672 0.00001 -0.00000 0.00014 0.00013 3.12685 D66 0.00243 -0.00001 0.00000 -0.00077 -0.00077 0.00166 D67 1.91836 -0.00001 0.00005 -0.00199 -0.00194 1.91642 D68 -1.37593 0.00000 0.00001 -0.00061 -0.00060 -1.37653 D69 0.21593 -0.00003 -0.00003 -0.00119 -0.00122 0.21471 D70 2.77838 0.00001 -0.00000 0.00014 0.00014 2.77852 D71 -2.77766 0.00001 0.00000 0.00011 0.00011 -2.77755 D72 0.01921 0.00001 0.00003 0.00049 0.00052 0.01973 D73 3.08573 0.00001 0.00001 0.00032 0.00033 3.08606 D74 3.12477 -0.00000 0.00004 -0.00036 -0.00032 3.12445 D75 -0.09190 -0.00000 0.00002 -0.00053 -0.00051 -0.09241 D76 0.88917 -0.00001 0.00004 -0.00180 -0.00176 0.88741 D77 -2.90269 0.00000 0.00006 -0.00198 -0.00192 -2.90460 D78 -0.76684 -0.00005 -0.00003 -0.00149 -0.00153 -0.76837 D79 2.76570 0.00001 0.00001 -0.00019 -0.00018 2.76552 D80 -2.77354 0.00001 0.00000 -0.00023 -0.00023 -2.77376 D81 -0.00796 0.00000 -0.00003 -0.00008 -0.00011 -0.00807 D82 3.09174 -0.00000 -0.00001 -0.00022 -0.00024 3.09150 D83 -3.07414 0.00001 -0.00001 0.00005 0.00005 -3.07409 D84 0.02556 -0.00000 0.00001 -0.00008 -0.00008 0.02548 D85 -0.15105 -0.00001 0.00004 -0.00208 -0.00204 -0.15309 D86 1.57802 -0.00001 0.00003 -0.00111 -0.00108 1.57694 D87 -1.71988 -0.00008 -0.00007 -0.00213 -0.00220 -1.72207 D88 -2.76343 0.00002 0.00000 -0.00037 -0.00037 -2.76380 D89 2.77420 0.00001 0.00000 -0.00039 -0.00039 2.77382 D90 -0.00649 -0.00002 0.00001 -0.00036 -0.00034 -0.00683 D91 3.11799 0.00001 0.00000 0.00055 0.00056 3.11855 D92 -3.10636 -0.00001 -0.00000 -0.00022 -0.00022 -3.10658 D93 0.01811 0.00002 -0.00001 0.00069 0.00068 0.01879 D94 -1.16785 -0.00002 0.00003 -0.00153 -0.00149 -1.16934 D95 0.60937 -0.00000 0.00003 -0.00077 -0.00075 0.60862 D96 2.39636 -0.00005 -0.00003 -0.00275 -0.00278 2.39358 D97 2.76294 0.00002 0.00001 -0.00006 -0.00005 2.76289 D98 -2.77164 0.00001 0.00000 -0.00003 -0.00002 -2.77167 D99 -2.34904 -0.00002 0.00005 -0.00242 -0.00237 -2.35141 D100 -0.41393 0.00001 0.00001 -0.00042 -0.00041 -0.41434 D101 1.15921 0.00000 -0.00001 -0.00080 -0.00081 1.15840 D102 2.78032 0.00001 -0.00001 0.00026 0.00025 2.78057 D103 -2.76147 0.00002 -0.00001 0.00033 0.00032 -2.76115 D104 3.10204 -0.00002 -0.00001 -0.00177 -0.00177 3.10027 D105 -0.05651 -0.00003 -0.00010 -0.00139 -0.00149 -0.05799 D106 0.00128 -0.00001 0.00017 -0.00127 -0.00110 0.00018 D107 3.12592 -0.00002 0.00007 -0.00090 -0.00082 3.12510 D108 -3.09896 0.00002 0.00001 0.00172 0.00173 -3.09723 D109 0.03373 0.00000 0.00006 0.00038 0.00045 0.03417 D110 0.00285 0.00001 -0.00016 0.00124 0.00108 0.00393 D111 3.13553 -0.00001 -0.00010 -0.00010 -0.00020 3.13533 D112 -0.00275 0.00000 -0.00009 0.00069 0.00061 -0.00214 D113 3.13303 -0.00000 -0.00005 0.00008 0.00003 3.13306 D114 -3.12739 0.00001 0.00001 0.00032 0.00033 -3.12706 D115 0.00839 0.00001 0.00004 -0.00029 -0.00025 0.00814 D116 0.00009 0.00000 -0.00001 -0.00007 -0.00007 0.00001 D117 3.13886 -0.00001 0.00005 -0.00101 -0.00096 3.13790 D118 -3.13566 0.00001 -0.00004 0.00055 0.00051 -3.13515 D119 0.00311 -0.00000 0.00002 -0.00040 -0.00038 0.00274 D120 0.00403 0.00000 0.00002 0.00004 0.00005 0.00409 D121 -3.13928 -0.00000 0.00004 -0.00031 -0.00028 -3.13956 D122 -3.13474 0.00001 -0.00004 0.00098 0.00094 -3.13380 D123 0.00513 0.00001 -0.00003 0.00064 0.00061 0.00574 D124 -0.00551 -0.00001 0.00006 -0.00063 -0.00057 -0.00608 D125 -3.13817 0.00001 0.00001 0.00071 0.00072 -3.13745 D126 3.13779 -0.00000 0.00005 -0.00029 -0.00024 3.13756 D127 0.00514 0.00001 -0.00001 0.00106 0.00105 0.00619 D128 -3.07695 -0.00001 -0.00005 -0.00036 -0.00042 -3.07737 D129 0.06713 -0.00002 -0.00005 -0.00063 -0.00068 0.06646 D130 -0.00309 0.00001 0.00003 0.00013 0.00016 -0.00293 D131 3.14099 0.00000 0.00003 -0.00013 -0.00010 3.14090 D132 3.07102 0.00001 0.00007 0.00048 0.00055 3.07157 D133 -0.07614 0.00000 -0.00001 0.00057 0.00056 -0.07558 D134 0.00044 0.00000 -0.00001 -0.00006 -0.00007 0.00037 D135 3.13647 -0.00001 -0.00009 0.00003 -0.00006 3.13641 D136 0.00651 -0.00001 -0.00002 -0.00023 -0.00026 0.00626 D137 -3.13670 -0.00000 -0.00001 0.00023 0.00022 -3.13648 D138 -3.13757 -0.00000 -0.00003 0.00003 0.00000 -3.13756 D139 0.00241 0.00001 -0.00002 0.00049 0.00048 0.00288 D140 -0.00723 0.00001 -0.00000 0.00026 0.00025 -0.00698 D141 3.14017 0.00001 0.00002 0.00014 0.00016 3.14033 D142 3.13599 -0.00001 -0.00001 -0.00021 -0.00022 3.13576 D143 0.00021 -0.00000 0.00001 -0.00032 -0.00032 -0.00011 D144 0.00459 0.00000 0.00003 -0.00018 -0.00016 0.00444 D145 -3.13271 -0.00001 0.00005 -0.00069 -0.00065 -3.13335 D146 3.14038 0.00000 0.00000 -0.00007 -0.00006 3.14031 D147 0.00308 -0.00001 0.00002 -0.00058 -0.00056 0.00252 D148 -0.00121 -0.00001 -0.00002 0.00008 0.00006 -0.00115 D149 -3.13731 0.00000 0.00006 -0.00000 0.00006 -3.13725 D150 3.13612 0.00000 -0.00004 0.00059 0.00055 3.13667 D151 0.00002 0.00001 0.00005 0.00050 0.00055 0.00057 D152 3.10392 -0.00001 -0.00016 0.00000 -0.00016 3.10377 D153 -0.02741 -0.00001 -0.00030 0.00105 0.00075 -0.02667 D154 0.01786 0.00003 0.00020 0.00082 0.00102 0.01888 D155 -3.11347 0.00003 0.00006 0.00186 0.00192 -3.11155 D156 -3.12043 0.00002 0.00019 -0.00004 0.00015 -3.12028 D157 0.00419 0.00000 0.00000 0.00063 0.00063 0.00482 D158 -0.03217 -0.00003 -0.00016 -0.00080 -0.00096 -0.03313 D159 3.09245 -0.00004 -0.00035 -0.00013 -0.00048 3.09197 D160 0.00592 -0.00001 -0.00010 -0.00035 -0.00045 0.00547 D161 -3.13510 -0.00000 -0.00012 0.00075 0.00063 -3.13447 D162 3.13739 -0.00001 0.00004 -0.00138 -0.00134 3.13605 D163 -0.00363 -0.00000 0.00002 -0.00027 -0.00026 -0.00389 D164 -0.01582 -0.00001 -0.00005 -0.00015 -0.00019 -0.01601 D165 3.13757 0.00001 0.00002 0.00046 0.00048 3.13804 D166 3.12520 -0.00002 -0.00002 -0.00126 -0.00129 3.12392 D167 -0.00460 -0.00000 0.00004 -0.00066 -0.00062 -0.00522 D168 0.00157 0.00001 0.00009 0.00017 0.00025 0.00183 D169 -3.12741 0.00001 0.00014 -0.00023 -0.00010 -3.12751 D170 3.13138 -0.00000 0.00002 -0.00044 -0.00041 3.13097 D171 0.00240 -0.00000 0.00007 -0.00084 -0.00076 0.00163 D172 0.02264 0.00001 0.00002 0.00032 0.00033 0.02297 D173 -3.10189 0.00002 0.00021 -0.00036 -0.00015 -3.10204 D174 -3.13148 0.00000 -0.00003 0.00071 0.00068 -3.13080 D175 0.02717 0.00002 0.00016 0.00004 0.00020 0.02737 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.018966 0.001800 NO RMS Displacement 0.002653 0.001200 NO Predicted change in Energy=-2.605751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H20PRhS6 Framework group C1[X(C23H20PRhS6)] Deg. of freedom 147 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 16 0 -1.389928 -0.337409 -1.897067 2 16 0 -2.503685 1.296018 -1.460007 3 16 0 -4.411246 0.642146 -1.017240 4 16 0 -4.467850 0.512419 1.020092 5 16 0 -3.360061 -1.150425 1.522143 6 16 0 -1.419390 -0.558254 1.682523 7 15 0 1.241245 0.374534 0.054321 8 6 0 1.394875 -2.916183 0.070448 9 6 0 0.941458 -2.917493 -1.295500 10 6 0 -0.438786 -3.320263 -1.288159 11 6 0 -0.846585 -3.539893 0.054831 12 6 0 0.293485 -3.282920 0.902993 13 6 0 2.007656 0.557837 1.701805 14 6 0 1.916058 -0.450354 2.675276 15 6 0 2.556380 -0.302094 3.913402 16 6 0 3.294813 0.853329 4.186664 17 6 0 3.394962 1.865707 3.220220 18 6 0 2.753750 1.721752 1.988405 19 6 0 0.582048 2.047111 -0.259721 20 6 0 -0.100806 2.700295 0.787271 21 6 0 -0.691735 3.949311 0.577425 22 6 0 -0.616402 4.560569 -0.680829 23 6 0 0.060174 3.919767 -1.725315 24 6 0 0.656286 2.669798 -1.518766 25 6 0 2.648479 0.138108 -1.094806 26 6 0 3.984803 0.091330 -0.655100 27 6 0 5.022685 -0.137008 -1.569482 28 6 0 4.742562 -0.314082 -2.927798 29 6 0 3.413307 -0.281866 -3.373491 30 6 0 2.374387 -0.071514 -2.463815 31 1 0 2.396168 -2.647999 0.411660 32 1 0 1.541297 -2.692426 -2.174477 33 1 0 -1.084158 -3.372784 -2.164214 34 1 0 -1.846008 -3.810479 0.389999 35 1 0 0.298742 -3.344448 1.989896 36 1 0 1.329765 -1.348122 2.472354 37 1 0 2.469975 -1.091004 4.664442 38 1 0 3.791212 0.970413 5.153386 39 1 0 3.972617 2.769603 3.428769 40 1 0 2.836300 2.510968 1.234261 41 1 0 -0.167677 2.228814 1.771347 42 1 0 -1.213236 4.444786 1.400195 43 1 0 -1.079626 5.536865 -0.845096 44 1 0 0.130295 4.393133 -2.707913 45 1 0 1.182704 2.188203 -2.344286 46 1 0 4.225511 0.221719 0.401764 47 1 0 6.054291 -0.177052 -1.210737 48 1 0 5.554794 -0.488562 -3.637951 49 1 0 3.183379 -0.432370 -4.431284 50 1 0 1.335294 -0.083838 -2.808707 51 45 0 -0.194642 -1.402508 -0.150469 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1335758 0.0910744 0.0863290 Standard basis: def2TZVPP (5D, 7F) There are 1535 symmetry adapted cartesian basis functions of A symmetry. There are 1343 symmetry adapted basis functions of A symmetry. 1343 basis functions, 2095 primitive gaussians, 1535 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 5026.2757903477 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 51. 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= 118828 NPrTT= 347352 LenC2= 97887 LenP2D= 195935. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1343 RedAO= T EigKep= 5.68D-06 NBF= 1343 NBsUse= 1343 1.00D-06 EigRej= -1.00D+00 NBFU= 1343 Defaulting to unpruned grid for atomic number 45. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.001568 -0.000014 0.000232 Ang= 0.18 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Inv3: Mode=1 IEnd= 47021043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1483 391. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2542 683. Error on total polarization charges = 0.02295 SCF Done: E(RMN15L) = -3728.66377582 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0226 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 118828 NPrTT= 347352 LenC2= 97887 LenP2D= 195935. 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=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000036118 0.000020308 -0.000006271 2 16 0.000005289 0.000007555 0.000026094 3 16 0.000024264 0.000000607 -0.000005859 4 16 -0.000014235 -0.000019775 0.000021973 5 16 -0.000005121 0.000011395 0.000010954 6 16 -0.000023797 -0.000011470 -0.000027332 7 15 -0.000002866 0.000028114 0.000066079 8 6 -0.000002152 0.000017432 -0.000062002 9 6 0.000000279 0.000004608 -0.000010677 10 6 -0.000091607 -0.000009277 0.000045280 11 6 0.000030837 -0.000013438 0.000022391 12 6 0.000045514 0.000042618 0.000048164 13 6 0.000013133 0.000026658 -0.000018090 14 6 0.000061505 -0.000018831 -0.000023756 15 6 -0.000047934 0.000002354 0.000012444 16 6 -0.000010008 0.000010682 0.000034030 17 6 -0.000026490 0.000025372 -0.000006889 18 6 0.000072929 -0.000048899 -0.000063739 19 6 -0.000010278 0.000006797 0.000015218 20 6 -0.000013467 -0.000025802 0.000000028 21 6 0.000011534 -0.000000178 0.000006321 22 6 -0.000010236 0.000002151 -0.000025701 23 6 -0.000021314 0.000008568 -0.000014242 24 6 0.000001877 -0.000018192 0.000007319 25 6 0.000027502 -0.000065098 0.000040563 26 6 -0.000033557 0.000007925 -0.000026636 27 6 -0.000006639 -0.000026469 0.000033725 28 6 0.000009080 -0.000014828 -0.000025193 29 6 -0.000007400 0.000025568 -0.000004469 30 6 -0.000029036 0.000065644 -0.000012267 31 1 0.000010992 0.000019712 0.000004401 32 1 -0.000002893 -0.000025069 0.000006665 33 1 0.000001099 -0.000000671 0.000001556 34 1 0.000008887 0.000001706 0.000003091 35 1 0.000016987 -0.000018851 -0.000010226 36 1 -0.000025244 -0.000053157 -0.000021466 37 1 0.000003055 -0.000004428 -0.000006991 38 1 0.000028084 -0.000011674 -0.000014520 39 1 -0.000002891 0.000007405 -0.000010657 40 1 -0.000010640 0.000024729 -0.000009835 41 1 0.000007023 0.000000304 0.000000603 42 1 -0.000005034 -0.000009554 0.000004531 43 1 -0.000003273 -0.000003166 -0.000000546 44 1 0.000002347 0.000006872 0.000008345 45 1 0.000008196 -0.000028253 -0.000019863 46 1 0.000000285 0.000044136 0.000052655 47 1 -0.000005705 0.000023241 -0.000006066 48 1 0.000001555 0.000013257 -0.000005239 49 1 -0.000010918 -0.000012322 0.000000484 50 1 0.000008475 0.000025690 -0.000003657 51 45 -0.000014112 -0.000042008 -0.000030725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091607 RMS 0.000025126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159539 RMS 0.000026083 Search for a local minimum. Step number 5 out of a maximum of 306 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 1 2 3 4 5 DE= -1.91D-06 DEPred=-2.61D-06 R= 7.33D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 2.5227D-01 4.9351D-02 Trust test= 7.33D-01 RLast= 1.65D-02 DXMaxT set to 1.50D-01 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00260 0.00540 0.00752 0.00841 0.01236 Eigenvalues --- 0.01451 0.01530 0.01727 0.01789 0.01986 Eigenvalues --- 0.01994 0.02002 0.02015 0.02031 0.02034 Eigenvalues --- 0.02043 0.02060 0.02064 0.02066 0.02068 Eigenvalues --- 0.02076 0.02083 0.02086 0.02087 0.02089 Eigenvalues --- 0.02090 0.02091 0.02091 0.02099 0.02102 Eigenvalues --- 0.02104 0.02162 0.02178 0.02435 0.02906 Eigenvalues --- 0.02911 0.03011 0.03254 0.03357 0.03443 Eigenvalues --- 0.03521 0.03581 0.03642 0.03670 0.03718 Eigenvalues --- 0.04145 0.04630 0.04856 0.05054 0.05871 Eigenvalues --- 0.06018 0.06770 0.08314 0.09111 0.09359 Eigenvalues --- 0.10607 0.11244 0.12665 0.13339 0.13749 Eigenvalues --- 0.14699 0.15566 0.15854 0.15983 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16008 0.16238 0.16828 0.18256 Eigenvalues --- 0.18569 0.18952 0.19662 0.21994 0.21999 Eigenvalues --- 0.22000 0.22001 0.22010 0.22041 0.23445 Eigenvalues --- 0.23544 0.23611 0.23960 0.24204 0.24504 Eigenvalues --- 0.24944 0.25067 0.27047 0.27760 0.28373 Eigenvalues --- 0.29179 0.29931 0.30534 0.30841 0.31381 Eigenvalues --- 0.31689 0.32753 0.33985 0.34277 0.34284 Eigenvalues --- 0.34442 0.34466 0.34468 0.34477 0.34478 Eigenvalues --- 0.34478 0.34479 0.34481 0.34491 0.34507 Eigenvalues --- 0.34623 0.34658 0.34884 0.34941 0.34994 Eigenvalues --- 0.35015 0.35064 0.35305 0.36233 0.40873 Eigenvalues --- 0.40993 0.41156 0.41252 0.41489 0.41761 Eigenvalues --- 0.44439 0.44503 0.44573 0.44882 0.45033 Eigenvalues --- 0.45098 0.45546 0.45562 0.45661 0.45870 Eigenvalues --- 0.45928 0.46003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.02049604D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93753 -2.00000 0.10271 0.80631 1.15346 Iteration 1 RMS(Cart)= 0.00189366 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.82620 0.00001 -0.00002 0.00009 0.00008 3.82627 R2 4.47740 -0.00002 -0.00001 -0.00014 -0.00015 4.47725 R3 3.90144 -0.00001 0.00002 -0.00020 -0.00017 3.90127 R4 3.85928 0.00001 0.00000 0.00003 0.00003 3.85931 R5 3.89316 -0.00002 0.00001 -0.00005 -0.00004 3.89311 R6 3.84623 0.00000 -0.00000 0.00003 0.00003 3.84626 R7 4.46097 0.00000 -0.00002 0.00015 0.00013 4.46110 R8 3.45111 -0.00010 -0.00004 -0.00010 -0.00014 3.45097 R9 3.44878 -0.00004 -0.00003 0.00014 0.00011 3.44889 R10 3.46222 -0.00007 -0.00004 -0.00006 -0.00011 3.46212 R11 4.33468 -0.00001 -0.00007 0.00037 0.00030 4.33499 R12 2.71976 -0.00001 0.00001 -0.00008 -0.00007 2.71969 R13 2.69952 -0.00000 -0.00000 0.00002 0.00002 2.69954 R14 2.06226 0.00001 0.00000 0.00001 0.00002 2.06227 R15 4.16880 -0.00001 -0.00001 -0.00018 -0.00018 4.16861 R16 2.71710 0.00003 -0.00001 0.00014 0.00013 2.71723 R17 2.05543 -0.00001 -0.00000 -0.00002 -0.00002 2.05541 R18 4.18181 -0.00000 0.00005 -0.00029 -0.00024 4.18157 R19 2.68458 -0.00003 0.00001 -0.00011 -0.00010 2.68448 R20 2.05862 0.00000 0.00000 -0.00001 -0.00000 2.05861 R21 4.23894 0.00001 -0.00000 -0.00011 -0.00011 4.23883 R22 2.72879 0.00002 -0.00000 0.00006 0.00006 2.72884 R23 2.05659 -0.00001 -0.00000 0.00001 0.00000 2.05660 R24 4.24057 0.00000 -0.00001 0.00012 0.00010 4.24067 R25 2.05726 -0.00001 -0.00000 -0.00002 -0.00002 2.05724 R26 4.17625 0.00000 0.00001 -0.00008 -0.00007 4.17618 R27 2.65403 0.00001 0.00000 0.00000 0.00000 2.65403 R28 2.66813 -0.00003 -0.00001 0.00003 0.00001 2.66814 R29 2.64895 -0.00001 0.00000 -0.00004 -0.00004 2.64892 R30 2.06223 0.00006 0.00002 0.00002 0.00004 2.06227 R31 2.64221 0.00003 0.00001 0.00001 0.00002 2.64223 R32 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R33 2.65165 0.00005 0.00001 0.00000 0.00001 2.65167 R34 2.06549 -0.00000 -0.00000 0.00000 0.00000 2.06549 R35 2.63835 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R36 2.06509 0.00000 0.00000 -0.00000 -0.00000 2.06508 R37 2.06872 0.00002 0.00001 -0.00002 -0.00001 2.06871 R38 2.66521 -0.00003 -0.00000 -0.00005 -0.00005 2.66516 R39 2.65803 0.00000 0.00000 0.00002 0.00002 2.65805 R40 2.64107 0.00001 0.00000 0.00001 0.00001 2.64109 R41 2.06592 -0.00000 0.00000 -0.00001 -0.00001 2.06591 R42 2.64731 0.00003 0.00001 0.00001 0.00002 2.64733 R43 2.06526 -0.00000 0.00000 -0.00000 -0.00000 2.06526 R44 2.64517 -0.00001 -0.00000 -0.00001 -0.00001 2.64515 R45 2.06553 -0.00000 -0.00000 0.00000 0.00000 2.06553 R46 2.64591 0.00001 0.00001 -0.00001 -0.00000 2.64591 R47 2.06533 -0.00000 -0.00000 0.00001 0.00001 2.06534 R48 2.06191 0.00003 0.00000 0.00001 0.00001 2.06193 R49 2.65995 -0.00004 -0.00001 -0.00003 -0.00004 2.65990 R50 2.66797 -0.00001 0.00000 -0.00004 -0.00004 2.66793 R51 2.64928 -0.00002 -0.00000 -0.00003 -0.00003 2.64925 R52 2.06310 0.00006 0.00002 0.00005 0.00007 2.06317 R53 2.64214 0.00003 0.00001 0.00001 0.00002 2.64216 R54 2.06535 -0.00001 -0.00000 -0.00000 -0.00000 2.06535 R55 2.65007 0.00003 0.00001 -0.00002 -0.00001 2.65006 R56 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R57 2.63961 0.00000 -0.00000 0.00004 0.00004 2.63965 R58 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R59 2.06907 -0.00001 0.00000 -0.00005 -0.00005 2.06902 A1 2.07263 -0.00004 -0.00004 -0.00012 -0.00015 2.07247 A2 1.87448 0.00000 -0.00005 0.00022 0.00017 1.87465 A3 1.83348 0.00002 0.00002 0.00005 0.00007 1.83355 A4 1.85404 -0.00001 -0.00001 0.00011 0.00010 1.85415 A5 1.87243 -0.00001 0.00000 0.00007 0.00007 1.87250 A6 1.90652 0.00002 0.00003 -0.00007 -0.00005 1.90647 A7 1.78731 0.00011 0.00005 0.00030 0.00035 1.78766 A8 1.83012 -0.00008 -0.00006 -0.00057 -0.00063 1.82949 A9 2.00534 -0.00007 -0.00003 -0.00019 -0.00023 2.00512 A10 1.86270 -0.00007 0.00001 -0.00011 -0.00010 1.86259 A11 2.05843 -0.00006 0.00002 -0.00018 -0.00016 2.05827 A12 1.90164 0.00016 0.00001 0.00066 0.00067 1.90231 A13 1.88598 0.00001 -0.00001 0.00005 0.00004 1.88602 A14 2.19694 0.00001 -0.00000 0.00005 0.00005 2.19699 A15 2.19972 -0.00002 0.00001 -0.00011 -0.00010 2.19962 A16 2.12210 -0.00001 0.00000 -0.00011 -0.00011 2.12199 A17 1.87322 0.00000 0.00001 -0.00000 0.00001 1.87322 A18 2.20562 -0.00002 -0.00002 0.00009 0.00007 2.20569 A19 2.20369 0.00001 0.00001 -0.00010 -0.00009 2.20361 A20 2.16471 0.00001 -0.00002 0.00030 0.00028 2.16499 A21 1.90043 -0.00001 -0.00000 -0.00005 -0.00005 1.90037 A22 2.18719 -0.00000 -0.00002 0.00017 0.00015 2.18734 A23 2.19287 0.00002 0.00002 -0.00011 -0.00009 2.19279 A24 2.11013 0.00001 -0.00001 0.00005 0.00004 2.11018 A25 1.87666 0.00002 -0.00001 0.00008 0.00008 1.87674 A26 2.20582 -0.00002 -0.00000 -0.00002 -0.00002 2.20580 A27 2.19986 0.00000 0.00001 -0.00007 -0.00006 2.19980 A28 2.13151 0.00000 -0.00001 0.00004 0.00003 2.13155 A29 1.88818 -0.00002 0.00001 -0.00008 -0.00007 1.88811 A30 2.20514 0.00001 -0.00003 0.00018 0.00015 2.20529 A31 2.18974 0.00000 0.00002 -0.00009 -0.00007 2.18967 A32 2.12360 0.00001 -0.00004 0.00043 0.00039 2.12399 A33 2.12452 -0.00008 -0.00002 -0.00018 -0.00020 2.12433 A34 2.08016 0.00002 -0.00001 0.00015 0.00014 2.08030 A35 2.07777 0.00005 0.00003 -0.00001 0.00002 2.07779 A36 2.10192 -0.00002 -0.00001 0.00002 0.00001 2.10192 A37 2.09060 0.00000 -0.00000 0.00000 0.00000 2.09060 A38 2.09055 0.00002 0.00002 -0.00003 -0.00002 2.09053 A39 2.09587 -0.00001 -0.00001 -0.00000 -0.00001 2.09586 A40 2.08820 -0.00000 -0.00000 -0.00001 -0.00002 2.08818 A41 2.09910 0.00001 0.00001 0.00001 0.00002 2.09913 A42 2.09358 0.00000 0.00001 -0.00001 -0.00001 2.09357 A43 2.09582 -0.00000 0.00000 -0.00003 -0.00003 2.09579 A44 2.09378 -0.00000 -0.00001 0.00005 0.00004 2.09382 A45 2.09498 0.00000 0.00000 0.00002 0.00002 2.09500 A46 2.09792 0.00001 -0.00000 0.00005 0.00005 2.09797 A47 2.09028 -0.00001 -0.00000 -0.00007 -0.00007 2.09021 A48 2.10225 -0.00003 -0.00002 -0.00002 -0.00003 2.10221 A49 2.08784 0.00002 0.00000 0.00006 0.00007 2.08791 A50 2.09305 0.00001 0.00001 -0.00004 -0.00003 2.09302 A51 2.06189 0.00007 -0.00003 0.00026 0.00023 2.06212 A52 2.14205 -0.00010 0.00002 -0.00025 -0.00023 2.14182 A53 2.07718 0.00003 0.00001 -0.00002 -0.00001 2.07717 A54 2.10267 -0.00003 -0.00001 -0.00002 -0.00003 2.10264 A55 2.09221 0.00001 -0.00001 0.00004 0.00003 2.09225 A56 2.08830 0.00002 0.00001 -0.00002 -0.00001 2.08829 A57 2.09679 0.00001 0.00000 0.00004 0.00004 2.09683 A58 2.08735 -0.00001 -0.00001 0.00001 0.00000 2.08735 A59 2.09905 0.00000 0.00001 -0.00005 -0.00004 2.09901 A60 2.09030 0.00000 0.00000 -0.00002 -0.00002 2.09029 A61 2.09662 0.00000 0.00000 -0.00001 -0.00000 2.09662 A62 2.09625 -0.00000 -0.00001 0.00002 0.00002 2.09627 A63 2.09948 -0.00001 -0.00000 -0.00003 -0.00003 2.09945 A64 2.09855 0.00000 -0.00001 0.00006 0.00005 2.09860 A65 2.08515 0.00001 0.00001 -0.00002 -0.00001 2.08514 A66 2.09993 -0.00000 -0.00000 0.00005 0.00005 2.09998 A67 2.10284 -0.00001 0.00001 -0.00006 -0.00005 2.10279 A68 2.08040 0.00001 -0.00000 0.00001 0.00000 2.08040 A69 2.13834 -0.00011 -0.00004 -0.00022 -0.00026 2.13808 A70 2.06943 0.00007 0.00002 0.00021 0.00024 2.06967 A71 2.07406 0.00005 0.00002 0.00006 0.00008 2.07414 A72 2.09961 -0.00001 -0.00001 0.00001 0.00000 2.09961 A73 2.10337 -0.00001 -0.00000 -0.00008 -0.00008 2.10329 A74 2.08015 0.00002 0.00001 0.00006 0.00008 2.08023 A75 2.10127 -0.00001 0.00000 -0.00003 -0.00003 2.10124 A76 2.08364 -0.00000 0.00001 -0.00006 -0.00005 2.08359 A77 2.09827 0.00001 -0.00001 0.00009 0.00008 2.09836 A78 2.08951 -0.00000 0.00000 0.00001 0.00001 2.08951 A79 2.09738 -0.00000 -0.00001 0.00002 0.00001 2.09739 A80 2.09623 0.00001 0.00001 -0.00002 -0.00002 2.09622 A81 2.09611 -0.00000 -0.00000 0.00004 0.00003 2.09614 A82 2.09886 0.00001 0.00000 0.00002 0.00002 2.09887 A83 2.08815 -0.00001 -0.00000 -0.00005 -0.00005 2.08810 A84 2.10535 -0.00003 -0.00001 -0.00007 -0.00008 2.10527 A85 2.08445 0.00002 -0.00000 0.00013 0.00012 2.08457 A86 2.09327 0.00001 0.00001 -0.00005 -0.00004 2.09323 A87 1.72125 -0.00001 -0.00005 0.00021 0.00017 1.72142 A88 1.60415 -0.00002 0.00001 -0.00015 -0.00014 1.60401 A89 2.41248 -0.00000 0.00007 -0.00078 -0.00071 2.41177 A90 1.75719 0.00001 0.00006 -0.00062 -0.00056 1.75663 A91 1.52632 0.00003 -0.00002 0.00034 0.00032 1.52664 A92 1.92735 0.00004 -0.00008 0.00110 0.00101 1.92837 A93 2.57796 0.00004 -0.00007 0.00092 0.00085 2.57882 A94 1.54918 -0.00001 0.00004 -0.00034 -0.00030 1.54887 A95 2.14297 0.00001 -0.00004 0.00067 0.00063 2.14360 A96 2.72132 -0.00000 -0.00001 0.00020 0.00018 2.72150 A97 2.26935 -0.00002 0.00004 -0.00070 -0.00065 2.26869 A98 1.68995 -0.00000 0.00002 -0.00036 -0.00034 1.68961 A99 1.61958 -0.00000 -0.00001 0.00025 0.00024 1.61982 A100 1.64245 -0.00000 0.00002 -0.00025 -0.00022 1.64222 A101 1.82885 0.00001 -0.00004 0.00065 0.00061 1.82946 A102 2.45869 0.00003 -0.00007 0.00099 0.00092 2.45961 A103 2.71794 -0.00001 0.00006 -0.00070 -0.00064 2.71730 A104 2.06958 -0.00002 0.00008 -0.00094 -0.00086 2.06872 A105 1.09572 0.00001 0.00001 0.00005 0.00006 1.09578 A106 1.10024 -0.00000 0.00001 -0.00001 -0.00000 1.10024 A107 1.09776 -0.00001 -0.00001 0.00001 0.00000 1.09777 A108 1.10486 -0.00000 -0.00001 0.00006 0.00005 1.10491 A109 1.09096 0.00000 -0.00000 0.00005 0.00005 1.09101 D1 -1.59687 -0.00002 -0.00018 0.00011 -0.00007 -1.59693 D2 0.35209 -0.00000 0.00018 -0.00014 0.00004 0.35214 D3 -1.20188 0.00001 0.00015 0.00022 0.00037 -1.20152 D4 -2.91806 0.00004 0.00009 0.00092 0.00101 -2.91706 D5 -3.04206 -0.00000 0.00018 -0.00036 -0.00018 -3.04224 D6 2.62307 -0.00002 0.00022 -0.00077 -0.00056 2.62251 D7 2.10873 0.00000 0.00017 -0.00020 -0.00003 2.10870 D8 2.26151 0.00002 0.00003 0.00140 0.00143 2.26294 D9 1.68137 0.00003 -0.00001 -0.00008 -0.00010 1.68128 D10 -1.28488 0.00002 0.00008 0.00018 0.00026 -1.28462 D11 1.51697 -0.00004 -0.00004 -0.00003 -0.00007 1.51690 D12 -1.88723 -0.00002 -0.00005 0.00016 0.00011 -1.88712 D13 1.05836 0.00002 -0.00007 -0.00008 -0.00015 1.05821 D14 2.65963 0.00000 -0.00006 -0.00029 -0.00035 2.65928 D15 -1.98146 -0.00001 -0.00001 -0.00079 -0.00079 -1.98225 D16 -1.43744 0.00002 -0.00009 0.00097 0.00088 -1.43656 D17 -0.58108 -0.00000 -0.00000 -0.00057 -0.00058 -0.58166 D18 -0.89544 -0.00002 0.00002 -0.00118 -0.00115 -0.89659 D19 -1.55440 -0.00002 0.00003 -0.00125 -0.00122 -1.55562 D20 2.45151 0.00001 0.00003 0.00044 0.00047 2.45198 D21 -0.73164 0.00000 0.00004 -0.00052 -0.00048 -0.73212 D22 -1.88918 -0.00006 0.00004 0.00023 0.00027 -1.88891 D23 1.21086 -0.00006 0.00005 -0.00073 -0.00068 1.21018 D24 0.19790 0.00005 -0.00001 0.00056 0.00055 0.19844 D25 -2.98526 0.00004 0.00000 -0.00040 -0.00040 -2.98566 D26 -0.77663 -0.00001 0.00006 -0.00098 -0.00092 -0.77755 D27 2.43477 -0.00000 0.00010 -0.00081 -0.00071 2.43406 D28 -2.69461 0.00005 0.00011 -0.00044 -0.00034 -2.69495 D29 0.51679 0.00006 0.00015 -0.00027 -0.00012 0.51667 D30 1.44342 -0.00006 0.00007 -0.00111 -0.00103 1.44238 D31 -1.62836 -0.00005 0.00011 -0.00093 -0.00082 -1.62918 D32 0.02702 -0.00004 0.00014 -0.00142 -0.00128 0.02574 D33 3.11205 -0.00000 0.00020 -0.00025 -0.00005 3.11200 D34 1.91490 0.00003 0.00017 -0.00135 -0.00118 1.91372 D35 -1.28325 0.00006 0.00023 -0.00019 0.00005 -1.28321 D36 -2.12813 0.00001 0.00020 -0.00121 -0.00101 -2.12913 D37 0.95690 0.00004 0.00027 -0.00005 0.00022 0.95712 D38 2.69479 0.00001 0.00015 -0.00022 -0.00007 2.69471 D39 0.97414 0.00001 0.00020 -0.00043 -0.00023 0.97391 D40 -1.16879 0.00000 0.00023 -0.00107 -0.00084 -1.16963 D41 -1.81565 0.00001 0.00022 -0.00086 -0.00064 -1.81629 D42 -2.04709 0.00002 0.00012 0.00013 0.00025 -2.04683 D43 -0.84035 0.00005 0.00003 0.00161 0.00164 -0.83871 D44 -0.64043 0.00002 0.00019 -0.00053 -0.00034 -0.64077 D45 0.58387 -0.00003 0.00010 -0.00033 -0.00023 0.58363 D46 -1.13678 -0.00003 0.00014 -0.00054 -0.00039 -1.13717 D47 3.00348 -0.00004 0.00018 -0.00118 -0.00100 3.00248 D48 2.35662 -0.00003 0.00016 -0.00096 -0.00080 2.35581 D49 2.12518 -0.00002 0.00007 0.00003 0.00009 2.12527 D50 -2.95127 0.00001 -0.00003 0.00151 0.00148 -2.94979 D51 -2.75135 -0.00002 0.00013 -0.00063 -0.00050 -2.75185 D52 -1.54149 -0.00002 0.00006 -0.00060 -0.00054 -1.54203 D53 3.02105 -0.00002 0.00011 -0.00081 -0.00070 3.02035 D54 0.87812 -0.00003 0.00014 -0.00145 -0.00131 0.87681 D55 0.23126 -0.00002 0.00013 -0.00123 -0.00111 0.23015 D56 -0.00018 -0.00001 0.00003 -0.00025 -0.00022 -0.00039 D57 1.20656 0.00001 -0.00006 0.00124 0.00117 1.20773 D58 1.40648 -0.00002 0.00010 -0.00091 -0.00081 1.40567 D59 -0.02380 0.00001 0.00006 -0.00009 -0.00003 -0.02382 D60 -3.12847 0.00001 -0.00001 0.00036 0.00035 -3.12812 D61 -3.13168 0.00001 0.00002 0.00012 0.00014 -3.13154 D62 0.04684 0.00001 -0.00005 0.00057 0.00051 0.04736 D63 0.01904 -0.00000 -0.00005 0.00017 0.00012 0.01916 D64 -3.10615 -0.00001 0.00002 -0.00043 -0.00041 -3.10656 D65 3.12685 0.00000 -0.00001 -0.00003 -0.00004 3.12681 D66 0.00166 -0.00001 0.00006 -0.00063 -0.00057 0.00109 D67 1.91642 -0.00005 0.00015 -0.00204 -0.00188 1.91453 D68 -1.37653 -0.00000 0.00005 -0.00085 -0.00080 -1.37733 D69 0.21471 -0.00001 0.00010 -0.00136 -0.00126 0.21346 D70 2.77852 0.00002 -0.00001 0.00010 0.00009 2.77861 D71 -2.77755 0.00001 -0.00001 0.00006 0.00005 -2.77750 D72 0.01973 -0.00001 -0.00004 -0.00003 -0.00008 0.01965 D73 3.08606 -0.00000 -0.00003 0.00004 0.00001 3.08607 D74 3.12445 -0.00001 0.00003 -0.00047 -0.00045 3.12400 D75 -0.09241 -0.00000 0.00004 -0.00040 -0.00035 -0.09276 D76 0.88741 -0.00003 0.00014 -0.00162 -0.00148 0.88593 D77 -2.90460 -0.00003 0.00015 -0.00257 -0.00243 -2.90703 D78 -0.76837 -0.00001 0.00013 -0.00143 -0.00130 -0.76967 D79 2.76552 0.00001 0.00002 -0.00009 -0.00008 2.76544 D80 -2.77376 0.00002 0.00002 -0.00010 -0.00008 -2.77384 D81 -0.00807 0.00001 0.00001 0.00014 0.00015 -0.00792 D82 3.09150 0.00001 0.00002 -0.00003 -0.00001 3.09150 D83 -3.07409 0.00000 -0.00000 0.00005 0.00004 -3.07405 D84 0.02548 -0.00000 0.00001 -0.00012 -0.00011 0.02537 D85 -0.15309 -0.00002 0.00016 -0.00175 -0.00158 -0.15467 D86 1.57694 -0.00001 0.00008 -0.00124 -0.00116 1.57578 D87 -1.72207 -0.00002 0.00018 -0.00188 -0.00171 -1.72378 D88 -2.76380 0.00001 0.00003 -0.00016 -0.00013 -2.76393 D89 2.77382 0.00002 0.00003 -0.00017 -0.00014 2.77368 D90 -0.00683 -0.00001 0.00003 -0.00019 -0.00016 -0.00699 D91 3.11855 0.00000 -0.00005 0.00041 0.00036 3.11890 D92 -3.10658 -0.00000 0.00002 -0.00003 -0.00001 -3.10659 D93 0.01879 0.00001 -0.00005 0.00057 0.00051 0.01930 D94 -1.16934 -0.00000 0.00012 -0.00132 -0.00120 -1.17054 D95 0.60862 -0.00000 0.00006 -0.00101 -0.00095 0.60767 D96 2.39358 -0.00004 0.00024 -0.00311 -0.00288 2.39070 D97 2.76289 0.00001 0.00000 -0.00006 -0.00005 2.76284 D98 -2.77167 0.00001 0.00000 -0.00003 -0.00003 -2.77170 D99 -2.35141 -0.00003 0.00018 -0.00231 -0.00212 -2.35353 D100 -0.41434 -0.00001 0.00003 -0.00085 -0.00082 -0.41516 D101 1.15840 -0.00002 0.00007 -0.00114 -0.00107 1.15733 D102 2.78057 0.00001 -0.00002 0.00014 0.00012 2.78069 D103 -2.76115 0.00002 -0.00003 0.00019 0.00016 -2.76098 D104 3.10027 0.00002 0.00014 -0.00022 -0.00008 3.10019 D105 -0.05799 0.00001 0.00011 -0.00057 -0.00046 -0.05846 D106 0.00018 0.00003 0.00013 0.00073 0.00086 0.00104 D107 3.12510 0.00001 0.00010 0.00038 0.00048 3.12559 D108 -3.09723 -0.00002 -0.00014 0.00022 0.00008 -3.09714 D109 0.03417 0.00001 -0.00002 0.00059 0.00057 0.03475 D110 0.00393 -0.00003 -0.00013 -0.00072 -0.00085 0.00309 D111 3.13533 -0.00000 -0.00001 -0.00035 -0.00036 3.13498 D112 -0.00214 -0.00002 -0.00007 -0.00039 -0.00046 -0.00260 D113 3.13306 -0.00001 -0.00001 -0.00024 -0.00025 3.13282 D114 -3.12706 -0.00000 -0.00004 -0.00004 -0.00008 -3.12714 D115 0.00814 0.00001 0.00002 0.00012 0.00013 0.00827 D116 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D117 3.13790 0.00002 0.00009 0.00021 0.00030 3.13820 D118 -3.13515 -0.00001 -0.00006 -0.00013 -0.00019 -3.13534 D119 0.00274 0.00001 0.00003 0.00005 0.00008 0.00282 D120 0.00409 -0.00000 0.00000 -0.00001 -0.00001 0.00408 D121 -3.13956 0.00000 0.00003 -0.00000 0.00003 -3.13953 D122 -3.13380 -0.00002 -0.00009 -0.00019 -0.00028 -3.13409 D123 0.00574 -0.00001 -0.00006 -0.00019 -0.00025 0.00549 D124 -0.00608 0.00001 0.00006 0.00036 0.00042 -0.00566 D125 -3.13745 -0.00001 -0.00006 -0.00001 -0.00007 -3.13752 D126 3.13756 0.00001 0.00003 0.00035 0.00039 3.13794 D127 0.00619 -0.00001 -0.00009 -0.00002 -0.00011 0.00608 D128 -3.07737 0.00001 0.00002 0.00012 0.00014 -3.07723 D129 0.06646 0.00001 0.00005 0.00007 0.00012 0.06657 D130 -0.00293 -0.00000 -0.00002 -0.00005 -0.00007 -0.00300 D131 3.14090 -0.00000 0.00001 -0.00011 -0.00010 3.14080 D132 3.07157 -0.00001 -0.00004 -0.00010 -0.00013 3.07144 D133 -0.07558 -0.00000 -0.00004 -0.00002 -0.00006 -0.07565 D134 0.00037 0.00000 0.00000 0.00007 0.00007 0.00045 D135 3.13641 0.00000 -0.00001 0.00015 0.00014 3.13655 D136 0.00626 0.00000 0.00003 0.00000 0.00003 0.00629 D137 -3.13648 -0.00000 -0.00001 0.00008 0.00006 -3.13642 D138 -3.13756 0.00000 -0.00000 0.00006 0.00006 -3.13751 D139 0.00288 -0.00000 -0.00005 0.00013 0.00009 0.00297 D140 -0.00698 -0.00000 -0.00003 0.00003 0.00001 -0.00697 D141 3.14033 -0.00000 -0.00001 0.00007 0.00005 3.14038 D142 3.13576 0.00000 0.00002 -0.00004 -0.00002 3.13574 D143 -0.00011 0.00000 0.00003 -0.00001 0.00002 -0.00009 D144 0.00444 0.00000 0.00001 -0.00002 -0.00001 0.00443 D145 -3.13335 0.00001 0.00006 -0.00013 -0.00006 -3.13342 D146 3.14031 -0.00000 0.00000 -0.00005 -0.00005 3.14026 D147 0.00252 0.00000 0.00005 -0.00016 -0.00011 0.00241 D148 -0.00115 -0.00000 -0.00000 -0.00003 -0.00003 -0.00118 D149 -3.13725 -0.00000 0.00001 -0.00011 -0.00010 -3.13735 D150 3.13667 -0.00001 -0.00005 0.00007 0.00002 3.13670 D151 0.00057 -0.00001 -0.00004 -0.00000 -0.00005 0.00052 D152 3.10377 0.00001 0.00000 0.00061 0.00061 3.10438 D153 -0.02667 0.00000 -0.00010 0.00065 0.00055 -0.02612 D154 0.01888 -0.00002 -0.00006 -0.00056 -0.00062 0.01826 D155 -3.11155 -0.00003 -0.00016 -0.00053 -0.00069 -3.11224 D156 -3.12028 -0.00001 0.00001 -0.00054 -0.00054 -3.12082 D157 0.00482 -0.00000 -0.00006 -0.00019 -0.00025 0.00457 D158 -0.03313 0.00002 0.00006 0.00057 0.00063 -0.03250 D159 3.09197 0.00003 0.00000 0.00092 0.00092 3.09289 D160 0.00547 0.00001 0.00003 0.00019 0.00022 0.00569 D161 -3.13447 -0.00001 -0.00007 0.00009 0.00002 -3.13445 D162 3.13605 0.00002 0.00012 0.00016 0.00028 3.13633 D163 -0.00389 0.00000 0.00003 0.00006 0.00008 -0.00381 D164 -0.01601 0.00001 0.00001 0.00018 0.00019 -0.01582 D165 3.13804 -0.00001 -0.00004 -0.00011 -0.00015 3.13789 D166 3.12392 0.00002 0.00011 0.00029 0.00039 3.12431 D167 -0.00522 0.00001 0.00006 -0.00001 0.00005 -0.00517 D168 0.00183 -0.00001 -0.00001 -0.00017 -0.00019 0.00164 D169 -3.12751 -0.00001 0.00002 -0.00033 -0.00031 -3.12782 D170 3.13097 0.00001 0.00004 0.00012 0.00016 3.13113 D171 0.00163 0.00001 0.00007 -0.00004 0.00003 0.00166 D172 0.02297 -0.00001 -0.00003 -0.00020 -0.00023 0.02274 D173 -3.10204 -0.00001 0.00004 -0.00056 -0.00053 -3.10257 D174 -3.13080 -0.00001 -0.00006 -0.00004 -0.00011 -3.13091 D175 0.02737 -0.00001 0.00000 -0.00040 -0.00040 0.02697 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.008657 0.001800 NO RMS Displacement 0.001894 0.001200 NO Predicted change in Energy=-9.826392D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H20PRhS6 Framework group C1[X(C23H20PRhS6)] Deg. of freedom 147 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 16 0 -1.390032 -0.331093 -1.898473 2 16 0 -2.503220 1.301161 -1.455442 3 16 0 -4.410961 0.646702 -1.014751 4 16 0 -4.467437 0.509592 1.022119 5 16 0 -3.360086 -1.155294 1.518240 6 16 0 -1.419182 -0.564365 1.680580 7 15 0 1.240889 0.374095 0.055407 8 6 0 1.395179 -2.916335 0.058337 9 6 0 0.939747 -2.913604 -1.306899 10 6 0 -0.440449 -3.316767 -1.298744 11 6 0 -0.846091 -3.540661 0.044140 12 6 0 0.295135 -3.285850 0.891449 13 6 0 2.006915 0.551402 1.703641 14 6 0 1.915522 -0.460750 2.673016 15 6 0 2.555552 -0.317263 3.911832 16 6 0 3.293964 0.837090 4.189690 17 6 0 3.394336 1.853172 3.227153 18 6 0 2.753392 1.713985 1.994654 19 6 0 0.581376 2.047620 -0.253208 20 6 0 -0.102964 2.696910 0.795204 21 6 0 -0.694168 3.946397 0.588919 22 6 0 -0.617668 4.562004 -0.667152 23 6 0 0.060354 3.925054 -1.713047 24 6 0 0.656736 2.674634 -1.510047 25 6 0 2.649088 0.142426 -1.093417 26 6 0 3.985047 0.096018 -0.652638 27 6 0 5.024073 -0.127885 -1.566791 28 6 0 4.745426 -0.300598 -2.925985 29 6 0 3.416571 -0.268226 -3.372846 30 6 0 2.376500 -0.062281 -2.463448 31 1 0 2.396867 -2.648827 0.398948 32 1 0 1.538237 -2.686041 -2.186138 33 1 0 -1.087221 -3.366848 -2.173906 34 1 0 -1.844933 -3.812540 0.379997 35 1 0 0.302005 -3.351052 1.978119 36 1 0 1.329300 -1.357773 2.466500 37 1 0 2.469104 -1.109144 4.659734 38 1 0 3.790368 0.950300 5.156871 39 1 0 3.971980 2.756253 3.439229 40 1 0 2.836093 2.506142 1.243624 41 1 0 -0.170823 2.222046 1.777578 42 1 0 -1.216794 4.438874 1.412773 43 1 0 -1.081078 5.538687 -0.828578 44 1 0 0.131373 4.401739 -2.693977 45 1 0 1.184221 2.195998 -2.336618 46 1 0 4.224533 0.223322 0.404918 47 1 0 6.055379 -0.167715 -1.207166 48 1 0 5.558534 -0.471492 -3.636011 49 1 0 3.187819 -0.415055 -4.431409 50 1 0 1.337826 -0.074016 -2.809540 51 45 0 -0.194953 -1.402455 -0.155673 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1336003 0.0910745 0.0863235 Standard basis: def2TZVPP (5D, 7F) There are 1535 symmetry adapted cartesian basis functions of A symmetry. There are 1343 symmetry adapted basis functions of A symmetry. 1343 basis functions, 2095 primitive gaussians, 1535 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 5026.3659004605 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 51. 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= 118828 NPrTT= 347352 LenC2= 97883 LenP2D= 195934. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1343 RedAO= T EigKep= 5.68D-06 NBF= 1343 NBsUse= 1343 1.00D-06 EigRej= -1.00D+00 NBFU= 1343 Defaulting to unpruned grid for atomic number 45. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.001769 0.000092 -0.000042 Ang= -0.20 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. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Inv3: Mode=1 IEnd= 47116107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3641 3567. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2309 227. Error on total polarization charges = 0.02295 SCF Done: E(RMN15L) = -3728.66377655 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0226 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 118828 NPrTT= 347352 LenC2= 97883 LenP2D= 195934. 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=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000025654 0.000028109 -0.000029540 2 16 0.000005054 -0.000001830 -0.000009647 3 16 0.000010810 -0.000027984 -0.000013468 4 16 -0.000008351 -0.000002266 0.000035185 5 16 -0.000006338 0.000001016 0.000005401 6 16 -0.000044228 -0.000033677 -0.000029806 7 15 -0.000023929 0.000032760 0.000074907 8 6 0.000002442 0.000007979 -0.000040753 9 6 -0.000008464 0.000003972 -0.000028621 10 6 -0.000097530 -0.000018813 0.000053033 11 6 0.000034925 -0.000004115 0.000034567 12 6 0.000017040 0.000011458 0.000018398 13 6 0.000027065 0.000004840 0.000001099 14 6 0.000006785 -0.000004121 -0.000009929 15 6 -0.000011630 -0.000002969 0.000013194 16 6 -0.000001981 0.000007568 0.000023812 17 6 -0.000014022 0.000022220 -0.000004951 18 6 -0.000036549 -0.000013465 -0.000013737 19 6 0.000012904 -0.000011836 0.000002867 20 6 0.000022623 -0.000009747 0.000024579 21 6 0.000028143 0.000009876 0.000011743 22 6 -0.000007368 0.000002832 -0.000008997 23 6 -0.000023258 -0.000003671 -0.000017739 24 6 -0.000001036 -0.000017763 -0.000004174 25 6 -0.000007187 -0.000007331 0.000018000 26 6 -0.000003765 -0.000026010 -0.000007865 27 6 -0.000009345 -0.000016993 0.000026757 28 6 0.000011855 -0.000003739 -0.000023874 29 6 -0.000017631 0.000021434 -0.000007188 30 6 0.000001014 0.000012713 -0.000011721 31 1 0.000013444 0.000020508 0.000001290 32 1 0.000010916 -0.000000444 -0.000001923 33 1 0.000013259 0.000000235 -0.000005866 34 1 0.000001385 0.000005987 0.000005178 35 1 0.000017847 -0.000015921 -0.000011008 36 1 -0.000005424 -0.000011513 -0.000014265 37 1 0.000006920 -0.000002840 -0.000004763 38 1 0.000017701 -0.000000565 -0.000011743 39 1 0.000005915 0.000001952 -0.000006862 40 1 -0.000015385 0.000025967 -0.000022598 41 1 0.000023869 -0.000005319 0.000004353 42 1 -0.000007329 -0.000011457 0.000006451 43 1 -0.000005322 -0.000005561 -0.000001116 44 1 0.000001987 0.000008627 0.000011235 45 1 0.000005733 -0.000016845 -0.000016408 46 1 0.000013820 0.000012069 -0.000004320 47 1 -0.000001845 0.000018338 -0.000013989 48 1 0.000000290 0.000006569 -0.000003281 49 1 -0.000005906 -0.000010858 -0.000001497 50 1 -0.000023856 0.000009777 0.000007368 51 45 0.000048278 0.000010845 0.000002235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097530 RMS 0.000019305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086386 RMS 0.000018481 Search for a local minimum. Step number 6 out of a maximum of 306 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 1 2 3 4 5 6 DE= -7.28D-07 DEPred=-9.83D-07 R= 7.41D-01 Trust test= 7.41D-01 RLast= 9.41D-03 DXMaxT set to 1.50D-01 ITU= 0 1 1 0 -1 0 Eigenvalues --- 0.00228 0.00309 0.00658 0.00861 0.01120 Eigenvalues --- 0.01498 0.01719 0.01740 0.01845 0.01985 Eigenvalues --- 0.01992 0.02002 0.02021 0.02032 0.02040 Eigenvalues --- 0.02051 0.02061 0.02064 0.02067 0.02069 Eigenvalues --- 0.02080 0.02083 0.02086 0.02088 0.02090 Eigenvalues --- 0.02090 0.02091 0.02095 0.02102 0.02104 Eigenvalues --- 0.02124 0.02173 0.02182 0.02374 0.02902 Eigenvalues --- 0.02917 0.03027 0.03258 0.03350 0.03454 Eigenvalues --- 0.03510 0.03583 0.03659 0.03687 0.03733 Eigenvalues --- 0.04269 0.04676 0.04999 0.05125 0.05747 Eigenvalues --- 0.06078 0.06795 0.08274 0.09101 0.09375 Eigenvalues --- 0.10591 0.11244 0.12604 0.13350 0.13780 Eigenvalues --- 0.14697 0.15848 0.15898 0.15994 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16080 0.16655 0.16904 0.18256 Eigenvalues --- 0.18563 0.19073 0.21497 0.21999 0.22000 Eigenvalues --- 0.22001 0.22005 0.22023 0.22187 0.23462 Eigenvalues --- 0.23562 0.23647 0.23978 0.24342 0.24856 Eigenvalues --- 0.25055 0.25275 0.27753 0.28345 0.29097 Eigenvalues --- 0.29890 0.30146 0.30536 0.31172 0.31570 Eigenvalues --- 0.32209 0.33599 0.34073 0.34280 0.34436 Eigenvalues --- 0.34463 0.34467 0.34472 0.34477 0.34478 Eigenvalues --- 0.34478 0.34480 0.34491 0.34507 0.34546 Eigenvalues --- 0.34636 0.34738 0.34884 0.34963 0.35005 Eigenvalues --- 0.35035 0.35091 0.35717 0.37284 0.40942 Eigenvalues --- 0.40998 0.41247 0.41359 0.41538 0.41950 Eigenvalues --- 0.44433 0.44504 0.44560 0.44957 0.45058 Eigenvalues --- 0.45096 0.45552 0.45581 0.45633 0.45873 Eigenvalues --- 0.45932 0.46035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.48862724D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.11308 -0.24430 -1.19697 -0.18867 0.16181 RFO-DIIS coefs: 0.35507 Iteration 1 RMS(Cart)= 0.00283233 RMS(Int)= 0.00000353 Iteration 2 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.82627 -0.00002 0.00019 -0.00004 0.00015 3.82642 R2 4.47725 0.00002 -0.00013 0.00006 -0.00008 4.47717 R3 3.90127 0.00001 -0.00040 -0.00000 -0.00040 3.90087 R4 3.85931 0.00003 0.00002 0.00005 0.00007 3.85938 R5 3.89311 -0.00000 -0.00009 -0.00002 -0.00011 3.89301 R6 3.84626 0.00001 0.00005 0.00002 0.00007 3.84633 R7 4.46110 -0.00001 0.00031 -0.00001 0.00030 4.46140 R8 3.45097 -0.00005 0.00006 -0.00016 -0.00010 3.45086 R9 3.44889 -0.00008 0.00047 -0.00031 0.00016 3.44905 R10 3.46212 -0.00002 0.00001 -0.00003 -0.00002 3.46209 R11 4.33499 -0.00001 0.00076 -0.00002 0.00075 4.33573 R12 2.71969 -0.00000 -0.00015 -0.00000 -0.00015 2.71955 R13 2.69954 0.00001 0.00003 0.00000 0.00004 2.69958 R14 2.06227 0.00002 -0.00000 0.00003 0.00003 2.06230 R15 4.16861 -0.00001 -0.00019 -0.00015 -0.00034 4.16827 R16 2.71723 0.00005 0.00026 0.00006 0.00033 2.71756 R17 2.05541 0.00001 -0.00000 0.00000 -0.00000 2.05540 R18 4.18157 -0.00001 -0.00077 0.00002 -0.00075 4.18082 R19 2.68448 -0.00001 -0.00021 -0.00003 -0.00023 2.68425 R20 2.05861 -0.00000 -0.00001 -0.00000 -0.00001 2.05860 R21 4.23883 -0.00001 -0.00015 -0.00004 -0.00020 4.23863 R22 2.72884 -0.00000 0.00009 -0.00000 0.00009 2.72893 R23 2.05660 0.00000 0.00003 -0.00000 0.00002 2.05662 R24 4.24067 -0.00000 0.00024 0.00001 0.00024 4.24091 R25 2.05724 -0.00001 -0.00001 -0.00003 -0.00004 2.05721 R26 4.17618 0.00001 -0.00016 0.00009 -0.00008 4.17610 R27 2.65403 -0.00001 -0.00000 -0.00001 -0.00002 2.65402 R28 2.66814 -0.00003 0.00010 -0.00006 0.00004 2.66818 R29 2.64892 0.00001 -0.00006 0.00002 -0.00005 2.64887 R30 2.06227 0.00002 -0.00009 0.00005 -0.00005 2.06223 R31 2.64223 0.00003 -0.00003 0.00005 0.00002 2.64225 R32 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R33 2.65167 0.00003 -0.00008 0.00005 -0.00003 2.65164 R34 2.06549 -0.00000 0.00001 -0.00001 0.00000 2.06549 R35 2.63834 0.00000 -0.00000 0.00000 -0.00000 2.63834 R36 2.06508 0.00000 -0.00001 0.00000 -0.00001 2.06508 R37 2.06871 0.00003 -0.00009 0.00007 -0.00002 2.06869 R38 2.66516 -0.00003 -0.00005 -0.00006 -0.00010 2.66506 R39 2.65805 0.00000 0.00004 -0.00001 0.00003 2.65808 R40 2.64109 -0.00001 0.00001 -0.00001 0.00001 2.64109 R41 2.06591 0.00000 -0.00002 0.00001 -0.00001 2.06590 R42 2.64733 0.00002 -0.00004 0.00005 0.00001 2.64734 R43 2.06526 0.00000 -0.00000 0.00000 -0.00000 2.06526 R44 2.64515 0.00001 -0.00002 0.00002 0.00000 2.64516 R45 2.06553 -0.00000 0.00001 -0.00001 0.00001 2.06554 R46 2.64591 0.00001 -0.00003 0.00001 -0.00001 2.64589 R47 2.06534 -0.00000 0.00002 -0.00001 0.00001 2.06535 R48 2.06193 0.00002 -0.00006 0.00009 0.00003 2.06196 R49 2.65990 0.00000 0.00000 0.00001 0.00001 2.65992 R50 2.66793 0.00000 -0.00008 -0.00000 -0.00009 2.66784 R51 2.64925 -0.00000 -0.00004 -0.00000 -0.00004 2.64920 R52 2.06317 0.00000 -0.00000 0.00000 -0.00000 2.06316 R53 2.64216 0.00002 -0.00002 0.00004 0.00002 2.64218 R54 2.06535 -0.00000 0.00001 -0.00001 0.00000 2.06535 R55 2.65006 0.00001 -0.00009 0.00002 -0.00006 2.65000 R56 2.06533 0.00000 0.00000 0.00000 0.00001 2.06534 R57 2.63965 -0.00000 0.00007 -0.00000 0.00007 2.63972 R58 2.06529 0.00000 -0.00001 0.00000 -0.00000 2.06529 R59 2.06902 0.00002 -0.00008 0.00003 -0.00005 2.06897 A1 2.07247 0.00002 0.00009 -0.00001 0.00008 2.07255 A2 1.87465 -0.00004 0.00058 -0.00018 0.00041 1.87506 A3 1.83355 0.00002 -0.00006 0.00004 -0.00002 1.83353 A4 1.85415 -0.00002 0.00021 -0.00008 0.00012 1.85427 A5 1.87250 0.00002 0.00009 0.00005 0.00015 1.87264 A6 1.90647 -0.00000 -0.00026 0.00009 -0.00018 1.90630 A7 1.78766 -0.00006 0.00018 -0.00017 0.00001 1.78767 A8 1.82949 0.00006 -0.00078 0.00045 -0.00033 1.82916 A9 2.00512 0.00001 -0.00002 0.00008 0.00006 2.00518 A10 1.86259 -0.00002 0.00016 -0.00050 -0.00034 1.86225 A11 2.05827 0.00009 -0.00014 0.00021 0.00006 2.05833 A12 1.90231 -0.00007 0.00051 -0.00007 0.00044 1.90275 A13 1.88602 0.00001 0.00013 -0.00003 0.00010 1.88613 A14 2.19699 0.00000 0.00009 0.00001 0.00009 2.19709 A15 2.19962 -0.00001 -0.00023 0.00002 -0.00021 2.19941 A16 2.12199 -0.00000 -0.00016 -0.00009 -0.00025 2.12173 A17 1.87322 -0.00001 -0.00006 0.00002 -0.00004 1.87318 A18 2.20569 -0.00001 0.00022 -0.00005 0.00017 2.20586 A19 2.20361 0.00002 -0.00020 0.00004 -0.00016 2.20344 A20 2.16499 0.00000 0.00044 0.00006 0.00050 2.16549 A21 1.90037 -0.00001 -0.00007 -0.00002 -0.00009 1.90028 A22 2.18734 -0.00001 0.00036 -0.00006 0.00030 2.18764 A23 2.19279 0.00002 -0.00029 0.00009 -0.00020 2.19259 A24 2.11018 0.00000 0.00009 0.00001 0.00010 2.11028 A25 1.87674 0.00001 0.00015 0.00001 0.00016 1.87690 A26 2.20580 -0.00002 -0.00001 -0.00002 -0.00002 2.20578 A27 2.19980 0.00001 -0.00015 0.00000 -0.00015 2.19965 A28 2.13155 0.00000 0.00009 -0.00003 0.00005 2.13160 A29 1.88811 -0.00000 -0.00017 0.00002 -0.00014 1.88797 A30 2.20529 0.00001 0.00039 -0.00003 0.00037 2.20565 A31 2.18967 -0.00001 -0.00021 0.00001 -0.00021 2.18946 A32 2.12399 0.00001 0.00080 0.00013 0.00093 2.12492 A33 2.12433 0.00001 -0.00015 0.00003 -0.00012 2.12421 A34 2.08030 -0.00005 0.00026 -0.00010 0.00015 2.08046 A35 2.07779 0.00004 -0.00018 0.00012 -0.00006 2.07773 A36 2.10192 -0.00001 0.00010 -0.00005 0.00005 2.10198 A37 2.09060 -0.00000 0.00001 -0.00002 -0.00001 2.09059 A38 2.09053 0.00002 -0.00012 0.00008 -0.00005 2.09048 A39 2.09586 -0.00001 0.00003 -0.00002 0.00001 2.09587 A40 2.08818 0.00000 -0.00001 -0.00001 -0.00002 2.08817 A41 2.09913 0.00001 -0.00003 0.00003 0.00001 2.09913 A42 2.09357 0.00000 -0.00005 0.00002 -0.00004 2.09353 A43 2.09579 0.00000 -0.00005 0.00001 -0.00004 2.09575 A44 2.09382 -0.00000 0.00011 -0.00003 0.00008 2.09390 A45 2.09500 -0.00000 0.00003 -0.00000 0.00003 2.09503 A46 2.09797 0.00000 0.00006 0.00002 0.00008 2.09805 A47 2.09021 -0.00000 -0.00009 -0.00002 -0.00010 2.09011 A48 2.10221 -0.00001 0.00007 -0.00006 0.00001 2.10223 A49 2.08791 -0.00000 0.00007 -0.00001 0.00006 2.08797 A50 2.09302 0.00001 -0.00014 0.00007 -0.00007 2.09295 A51 2.06212 -0.00003 0.00036 0.00005 0.00041 2.06253 A52 2.14182 -0.00001 -0.00019 -0.00019 -0.00038 2.14144 A53 2.07717 0.00004 -0.00015 0.00017 0.00002 2.07719 A54 2.10264 -0.00002 0.00006 -0.00010 -0.00004 2.10260 A55 2.09225 -0.00001 0.00005 -0.00001 0.00004 2.09228 A56 2.08829 0.00002 -0.00011 0.00012 0.00000 2.08830 A57 2.09683 -0.00000 0.00005 0.00000 0.00005 2.09687 A58 2.08735 -0.00001 0.00008 -0.00004 0.00003 2.08738 A59 2.09901 0.00001 -0.00012 0.00004 -0.00008 2.09893 A60 2.09029 0.00001 -0.00006 0.00005 -0.00001 2.09027 A61 2.09662 -0.00000 -0.00002 -0.00001 -0.00003 2.09659 A62 2.09627 -0.00001 0.00008 -0.00004 0.00004 2.09630 A63 2.09945 -0.00001 -0.00002 -0.00003 -0.00005 2.09940 A64 2.09860 -0.00000 0.00012 -0.00001 0.00010 2.09870 A65 2.08514 0.00001 -0.00010 0.00005 -0.00005 2.08508 A66 2.09998 -0.00002 0.00012 -0.00008 0.00004 2.10002 A67 2.10279 0.00001 -0.00005 -0.00003 -0.00008 2.10271 A68 2.08040 0.00002 -0.00007 0.00011 0.00004 2.08045 A69 2.13808 0.00007 -0.00025 0.00024 -0.00001 2.13807 A70 2.06967 -0.00008 0.00024 -0.00022 0.00001 2.06968 A71 2.07414 0.00001 0.00003 0.00002 0.00004 2.07419 A72 2.09961 -0.00001 0.00005 -0.00003 0.00001 2.09963 A73 2.10329 0.00002 -0.00013 0.00009 -0.00004 2.10326 A74 2.08023 -0.00001 0.00007 -0.00005 0.00002 2.08025 A75 2.10124 0.00001 -0.00007 0.00003 -0.00003 2.10121 A76 2.08359 0.00000 -0.00011 0.00001 -0.00010 2.08349 A77 2.09836 -0.00001 0.00017 -0.00004 0.00013 2.09849 A78 2.08951 -0.00001 0.00002 -0.00002 0.00000 2.08952 A79 2.09739 -0.00000 0.00005 -0.00001 0.00004 2.09743 A80 2.09622 0.00001 -0.00007 0.00003 -0.00004 2.09618 A81 2.09614 -0.00001 0.00005 -0.00002 0.00004 2.09618 A82 2.09887 0.00000 0.00001 0.00001 0.00003 2.09890 A83 2.08810 0.00000 -0.00006 0.00000 -0.00006 2.08804 A84 2.10527 0.00001 -0.00009 0.00002 -0.00006 2.10521 A85 2.08457 -0.00002 0.00022 -0.00008 0.00013 2.08470 A86 2.09323 0.00001 -0.00012 0.00007 -0.00006 2.09317 A87 1.72142 0.00001 0.00059 0.00003 0.00062 1.72204 A88 1.60401 0.00001 -0.00024 -0.00006 -0.00031 1.60370 A89 2.41177 -0.00002 -0.00148 -0.00036 -0.00183 2.40994 A90 1.75663 -0.00002 -0.00122 -0.00030 -0.00151 1.75512 A91 1.52664 -0.00000 0.00052 0.00004 0.00057 1.52721 A92 1.92837 0.00001 0.00186 0.00034 0.00221 1.93058 A93 2.57882 0.00001 0.00155 0.00025 0.00180 2.58062 A94 1.54887 0.00002 -0.00052 0.00013 -0.00040 1.54847 A95 2.14360 0.00001 0.00106 0.00034 0.00140 2.14501 A96 2.72150 0.00000 0.00036 0.00004 0.00040 2.72190 A97 2.26869 -0.00003 -0.00111 -0.00043 -0.00153 2.26716 A98 1.68961 -0.00002 -0.00057 -0.00026 -0.00083 1.68879 A99 1.61982 -0.00000 0.00038 0.00014 0.00051 1.62033 A100 1.64222 -0.00002 -0.00051 -0.00012 -0.00062 1.64160 A101 1.82946 -0.00001 0.00091 0.00020 0.00112 1.83058 A102 2.45961 0.00000 0.00153 0.00030 0.00184 2.46145 A103 2.71730 -0.00002 -0.00129 -0.00023 -0.00151 2.71579 A104 2.06872 -0.00002 -0.00166 -0.00029 -0.00195 2.06677 A105 1.09578 0.00001 0.00005 0.00005 0.00010 1.09588 A106 1.10024 0.00000 -0.00006 0.00003 -0.00002 1.10022 A107 1.09777 0.00001 0.00006 -0.00001 0.00005 1.09782 A108 1.10491 0.00001 0.00017 -0.00003 0.00015 1.10506 A109 1.09101 0.00000 0.00008 -0.00001 0.00008 1.09109 D1 -1.59693 0.00002 0.00119 0.00077 0.00196 -1.59497 D2 0.35214 0.00000 -0.00116 -0.00121 -0.00237 0.34977 D3 -1.20152 -0.00002 -0.00061 -0.00132 -0.00193 -1.20345 D4 -2.91706 0.00001 0.00073 -0.00100 -0.00028 -2.91734 D5 -3.04224 -0.00001 -0.00139 -0.00149 -0.00288 -3.04512 D6 2.62251 -0.00003 -0.00215 -0.00163 -0.00378 2.61873 D7 2.10870 -0.00001 -0.00112 -0.00140 -0.00251 2.10618 D8 2.26294 0.00002 0.00174 -0.00069 0.00106 2.26400 D9 1.68128 0.00001 -0.00013 0.00078 0.00065 1.68193 D10 -1.28462 -0.00002 -0.00026 -0.00046 -0.00072 -1.28534 D11 1.51690 -0.00001 0.00032 -0.00066 -0.00034 1.51656 D12 -1.88712 0.00001 0.00052 0.00022 0.00075 -1.88637 D13 1.05821 -0.00000 0.00016 0.00102 0.00118 1.05939 D14 2.65928 0.00001 -0.00017 0.00097 0.00079 2.66007 D15 -1.98225 -0.00000 -0.00109 0.00092 -0.00018 -1.98243 D16 -1.43656 0.00004 0.00161 0.00197 0.00358 -1.43297 D17 -0.58166 0.00000 -0.00080 0.00102 0.00022 -0.58144 D18 -0.89659 -0.00001 -0.00175 0.00071 -0.00104 -0.89764 D19 -1.55562 -0.00001 -0.00186 0.00068 -0.00118 -1.55680 D20 2.45198 0.00004 0.00038 0.00189 0.00228 2.45425 D21 -0.73212 0.00006 -0.00157 0.00307 0.00150 -0.73062 D22 -1.88891 0.00002 0.00036 0.00144 0.00180 -1.88711 D23 1.21018 0.00004 -0.00159 0.00262 0.00102 1.21120 D24 0.19844 -0.00002 0.00044 0.00171 0.00215 0.20060 D25 -2.98566 -0.00000 -0.00151 0.00289 0.00138 -2.98428 D26 -0.77755 0.00005 -0.00131 0.00305 0.00174 -0.77581 D27 2.43406 0.00003 -0.00159 0.00252 0.00093 2.43500 D28 -2.69495 0.00002 -0.00058 0.00280 0.00221 -2.69273 D29 0.51667 -0.00000 -0.00086 0.00227 0.00141 0.51808 D30 1.44238 0.00006 -0.00129 0.00315 0.00187 1.44425 D31 -1.62918 0.00005 -0.00156 0.00262 0.00106 -1.62812 D32 0.02574 0.00003 -0.00509 0.00240 -0.00270 0.02305 D33 3.11200 0.00003 -0.00481 0.00323 -0.00157 3.11043 D34 1.91372 -0.00002 -0.00514 0.00220 -0.00295 1.91077 D35 -1.28321 -0.00002 -0.00486 0.00303 -0.00183 -1.28504 D36 -2.12913 0.00003 -0.00488 0.00207 -0.00281 -2.13195 D37 0.95712 0.00003 -0.00460 0.00290 -0.00169 0.95543 D38 2.69471 -0.00000 0.00036 -0.00024 0.00012 2.69483 D39 0.97391 -0.00001 -0.00022 -0.00028 -0.00050 0.97341 D40 -1.16963 -0.00002 -0.00123 -0.00063 -0.00186 -1.17149 D41 -1.81629 -0.00002 -0.00089 -0.00055 -0.00144 -1.81773 D42 -2.04683 0.00000 0.00089 -0.00025 0.00064 -2.04619 D43 -0.83871 -0.00001 0.00305 0.00020 0.00325 -0.83546 D44 -0.64077 -0.00002 -0.00036 -0.00050 -0.00086 -0.64163 D45 0.58363 0.00001 0.00025 -0.00024 0.00000 0.58364 D46 -1.13717 0.00000 -0.00033 -0.00028 -0.00061 -1.13778 D47 3.00248 -0.00001 -0.00135 -0.00063 -0.00198 3.00050 D48 2.35581 -0.00001 -0.00101 -0.00055 -0.00156 2.35426 D49 2.12527 0.00001 0.00077 -0.00026 0.00052 2.12580 D50 -2.94979 0.00000 0.00294 0.00020 0.00313 -2.94665 D51 -2.75185 -0.00001 -0.00047 -0.00051 -0.00098 -2.75283 D52 -1.54203 0.00003 -0.00028 0.00033 0.00005 -1.54198 D53 3.02035 0.00002 -0.00086 0.00030 -0.00057 3.01978 D54 0.87681 0.00001 -0.00188 -0.00005 -0.00193 0.87488 D55 0.23015 0.00001 -0.00154 0.00002 -0.00151 0.22864 D56 -0.00039 0.00003 0.00024 0.00032 0.00057 0.00018 D57 1.20773 0.00002 0.00241 0.00078 0.00318 1.21091 D58 1.40567 0.00001 -0.00100 0.00007 -0.00093 1.40474 D59 -0.02382 0.00001 -0.00050 0.00022 -0.00028 -0.02411 D60 -3.12812 0.00000 0.00046 0.00017 0.00063 -3.12749 D61 -3.13154 0.00001 0.00005 0.00016 0.00021 -3.13133 D62 0.04736 0.00000 0.00101 0.00011 0.00112 0.04847 D63 0.01916 -0.00000 0.00057 -0.00021 0.00036 0.01952 D64 -3.10656 -0.00001 -0.00062 -0.00023 -0.00085 -3.10741 D65 3.12681 -0.00001 0.00003 -0.00015 -0.00012 3.12669 D66 0.00109 -0.00001 -0.00116 -0.00017 -0.00134 -0.00025 D67 1.91453 -0.00002 -0.00346 -0.00076 -0.00422 1.91031 D68 -1.37733 -0.00002 -0.00133 -0.00055 -0.00188 -1.37922 D69 0.21346 -0.00000 -0.00219 -0.00045 -0.00265 0.21081 D70 2.77861 0.00002 0.00020 0.00001 0.00021 2.77882 D71 -2.77750 0.00001 0.00014 -0.00001 0.00013 -2.77737 D72 0.01965 -0.00000 0.00024 -0.00015 0.00009 0.01974 D73 3.08607 -0.00000 0.00023 -0.00007 0.00015 3.08622 D74 3.12400 -0.00000 -0.00071 -0.00010 -0.00081 3.12320 D75 -0.09276 0.00000 -0.00072 -0.00003 -0.00075 -0.09351 D76 0.88593 -0.00000 -0.00288 -0.00048 -0.00337 0.88256 D77 -2.90703 -0.00004 -0.00411 -0.00140 -0.00551 -2.91254 D78 -0.76967 -0.00000 -0.00248 -0.00038 -0.00285 -0.77252 D79 2.76544 0.00002 -0.00020 0.00004 -0.00016 2.76529 D80 -2.77384 0.00002 -0.00023 0.00004 -0.00019 -2.77403 D81 -0.00792 0.00000 0.00011 0.00002 0.00013 -0.00779 D82 3.09150 -0.00000 -0.00017 -0.00001 -0.00018 3.09132 D83 -3.07405 0.00000 0.00009 -0.00005 0.00005 -3.07400 D84 0.02537 -0.00000 -0.00019 -0.00007 -0.00026 0.02511 D85 -0.15467 -0.00001 -0.00320 -0.00052 -0.00371 -0.15838 D86 1.57578 -0.00001 -0.00208 -0.00048 -0.00256 1.57322 D87 -1.72378 -0.00002 -0.00338 -0.00045 -0.00384 -1.72762 D88 -2.76393 0.00002 -0.00039 0.00010 -0.00029 -2.76422 D89 2.77368 0.00002 -0.00041 0.00011 -0.00030 2.77338 D90 -0.00699 0.00000 -0.00042 0.00012 -0.00030 -0.00730 D91 3.11890 0.00000 0.00077 0.00014 0.00090 3.11981 D92 -3.10659 0.00001 -0.00015 0.00015 -0.00000 -3.10660 D93 0.01930 0.00001 0.00104 0.00017 0.00120 0.02051 D94 -1.17054 -0.00002 -0.00240 -0.00054 -0.00294 -1.17348 D95 0.60767 -0.00001 -0.00162 -0.00054 -0.00216 0.60551 D96 2.39070 -0.00001 -0.00499 -0.00096 -0.00595 2.38475 D97 2.76284 0.00001 -0.00010 -0.00002 -0.00012 2.76272 D98 -2.77170 0.00001 -0.00005 -0.00001 -0.00007 -2.77176 D99 -2.35353 -0.00003 -0.00408 -0.00107 -0.00516 -2.35869 D100 -0.41516 -0.00002 -0.00124 -0.00060 -0.00183 -0.41699 D101 1.15733 0.00001 -0.00171 -0.00040 -0.00211 1.15522 D102 2.78069 0.00000 0.00029 -0.00002 0.00027 2.78096 D103 -2.76098 0.00002 0.00040 0.00001 0.00041 -2.76058 D104 3.10019 0.00002 -0.00135 0.00087 -0.00048 3.09971 D105 -0.05846 0.00002 -0.00160 0.00081 -0.00079 -0.05925 D106 0.00104 -0.00000 0.00059 -0.00030 0.00029 0.00133 D107 3.12559 -0.00000 0.00034 -0.00036 -0.00002 3.12556 D108 -3.09714 -0.00002 0.00132 -0.00089 0.00043 -3.09671 D109 0.03475 -0.00001 0.00114 -0.00047 0.00067 0.03541 D110 0.00309 0.00000 -0.00058 0.00026 -0.00032 0.00276 D111 3.13498 0.00001 -0.00076 0.00067 -0.00009 3.13489 D112 -0.00260 0.00000 -0.00027 0.00008 -0.00019 -0.00279 D113 3.13282 0.00001 -0.00032 0.00022 -0.00010 3.13271 D114 -3.12714 0.00000 -0.00002 0.00014 0.00013 -3.12702 D115 0.00827 0.00001 -0.00007 0.00028 0.00021 0.00848 D116 0.00004 0.00000 -0.00007 0.00019 0.00011 0.00015 D117 3.13820 0.00001 -0.00020 0.00032 0.00012 3.13831 D118 -3.13534 -0.00000 -0.00002 0.00005 0.00003 -3.13531 D119 0.00282 0.00000 -0.00015 0.00018 0.00003 0.00286 D120 0.00408 -0.00000 0.00009 -0.00023 -0.00015 0.00393 D121 -3.13953 -0.00000 -0.00005 -0.00011 -0.00017 -3.13970 D122 -3.13409 -0.00001 0.00022 -0.00037 -0.00015 -3.13424 D123 0.00549 -0.00001 0.00008 -0.00025 -0.00017 0.00532 D124 -0.00566 0.00000 0.00024 0.00001 0.00026 -0.00540 D125 -3.13752 -0.00001 0.00042 -0.00041 0.00002 -3.13750 D126 3.13794 -0.00000 0.00038 -0.00011 0.00028 3.13822 D127 0.00608 -0.00001 0.00056 -0.00053 0.00004 0.00612 D128 -3.07723 -0.00001 -0.00028 -0.00033 -0.00060 -3.07783 D129 0.06657 -0.00000 -0.00038 0.00002 -0.00036 0.06621 D130 -0.00300 0.00000 -0.00002 0.00017 0.00015 -0.00285 D131 3.14080 0.00001 -0.00012 0.00051 0.00040 3.14120 D132 3.07144 0.00001 0.00032 0.00020 0.00052 3.07196 D133 -0.07565 0.00001 0.00032 0.00042 0.00074 -0.07491 D134 0.00045 -0.00001 0.00002 -0.00033 -0.00031 0.00014 D135 3.13655 -0.00001 0.00002 -0.00011 -0.00009 3.13646 D136 0.00629 0.00001 -0.00006 0.00012 0.00006 0.00635 D137 -3.13642 -0.00000 0.00025 -0.00006 0.00019 -3.13623 D138 -3.13751 -0.00001 0.00004 -0.00022 -0.00018 -3.13769 D139 0.00297 -0.00001 0.00035 -0.00041 -0.00005 0.00292 D140 -0.00697 -0.00001 0.00013 -0.00025 -0.00012 -0.00709 D141 3.14038 -0.00000 0.00014 -0.00010 0.00005 3.14043 D142 3.13574 -0.00000 -0.00018 -0.00007 -0.00025 3.13549 D143 -0.00009 0.00000 -0.00017 0.00009 -0.00008 -0.00017 D144 0.00443 0.00000 -0.00013 0.00009 -0.00004 0.00439 D145 -3.13342 0.00001 -0.00043 0.00036 -0.00007 -3.13349 D146 3.14026 -0.00000 -0.00014 -0.00006 -0.00020 3.14006 D147 0.00241 0.00001 -0.00045 0.00020 -0.00024 0.00217 D148 -0.00118 0.00001 0.00005 0.00020 0.00025 -0.00093 D149 -3.13735 0.00000 0.00005 -0.00001 0.00004 -3.13732 D150 3.13670 -0.00000 0.00036 -0.00006 0.00029 3.13699 D151 0.00052 -0.00001 0.00035 -0.00028 0.00008 0.00060 D152 3.10438 -0.00000 0.00047 0.00036 0.00083 3.10521 D153 -0.02612 -0.00001 0.00079 0.00019 0.00098 -0.02513 D154 0.01826 -0.00000 0.00018 -0.00047 -0.00029 0.01797 D155 -3.11224 -0.00001 0.00050 -0.00064 -0.00014 -3.11238 D156 -3.12082 -0.00000 -0.00034 -0.00038 -0.00072 -3.12153 D157 0.00457 -0.00000 0.00011 -0.00008 0.00003 0.00460 D158 -0.03250 0.00000 -0.00007 0.00043 0.00036 -0.03214 D159 3.09289 0.00000 0.00037 0.00073 0.00110 3.09400 D160 0.00569 -0.00000 -0.00016 0.00020 0.00003 0.00572 D161 -3.13445 -0.00001 0.00029 -0.00022 0.00007 -3.13438 D162 3.13633 0.00001 -0.00049 0.00037 -0.00012 3.13621 D163 -0.00381 -0.00000 -0.00003 -0.00005 -0.00008 -0.00389 D164 -0.01582 0.00000 0.00005 0.00012 0.00017 -0.01564 D165 3.13789 -0.00000 0.00016 -0.00018 -0.00002 3.13787 D166 3.12431 0.00001 -0.00041 0.00054 0.00013 3.12444 D167 -0.00517 0.00001 -0.00030 0.00023 -0.00007 -0.00524 D168 0.00164 0.00000 0.00005 -0.00016 -0.00011 0.00153 D169 -3.12782 0.00000 -0.00028 -0.00009 -0.00037 -3.12819 D170 3.13113 0.00000 -0.00006 0.00014 0.00009 3.13121 D171 0.00166 0.00001 -0.00038 0.00022 -0.00017 0.00150 D172 0.02274 -0.00000 -0.00004 -0.00012 -0.00016 0.02259 D173 -3.10257 -0.00000 -0.00049 -0.00042 -0.00091 -3.10348 D174 -3.13091 -0.00000 0.00029 -0.00019 0.00010 -3.13081 D175 0.02697 -0.00001 -0.00016 -0.00049 -0.00065 0.02632 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.013978 0.001800 NO RMS Displacement 0.002833 0.001200 NO Predicted change in Energy=-1.442280D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H20PRhS6 Framework group C1[X(C23H20PRhS6)] Deg. of freedom 147 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 16 0 -1.390083 -0.326377 -1.899543 2 16 0 -2.503936 1.304800 -1.453859 3 16 0 -4.411272 0.649693 -1.013371 4 16 0 -4.467361 0.511174 1.023451 5 16 0 -3.360811 -1.154530 1.518378 6 16 0 -1.419374 -0.565082 1.680201 7 15 0 1.241046 0.372750 0.055804 8 6 0 1.392589 -2.917013 0.050016 9 6 0 0.932717 -2.912993 -1.313646 10 6 0 -0.447804 -3.315557 -1.301232 11 6 0 -0.848984 -3.540128 0.042751 12 6 0 0.295073 -3.286280 0.886602 13 6 0 2.007118 0.546853 1.704298 14 6 0 1.916552 -0.467689 2.671237 15 6 0 2.557009 -0.327024 3.910127 16 6 0 3.295272 0.826833 4.190479 17 6 0 3.394910 1.845267 3.230376 18 6 0 2.753562 1.708861 1.997777 19 6 0 0.583655 2.047603 -0.250640 20 6 0 -0.098157 2.697648 0.798876 21 6 0 -0.686884 3.948535 0.593977 22 6 0 -0.610460 4.564774 -0.661796 23 6 0 0.065154 3.927083 -1.708799 24 6 0 0.659203 2.675348 -1.507121 25 6 0 2.649479 0.141725 -1.092844 26 6 0 3.985471 0.096751 -0.651989 27 6 0 5.024809 -0.125720 -1.566101 28 6 0 4.746428 -0.298378 -2.925365 29 6 0 3.417608 -0.267182 -3.372313 30 6 0 2.377193 -0.062587 -2.462947 31 1 0 2.395448 -2.650088 0.387675 32 1 0 1.528481 -2.685823 -2.194834 33 1 0 -1.097697 -3.364882 -2.174113 34 1 0 -1.846871 -3.811617 0.381790 35 1 0 0.305383 -3.353036 1.973132 36 1 0 1.330383 -1.364292 2.462893 37 1 0 2.471079 -1.120757 4.656125 38 1 0 3.792087 0.937742 5.157718 39 1 0 3.972270 2.748078 3.444347 40 1 0 2.835765 2.502905 1.248706 41 1 0 -0.165821 2.222427 1.781084 42 1 0 -1.207449 4.441734 1.418704 43 1 0 -1.071923 5.542576 -0.822049 44 1 0 0.136110 4.404111 -2.689574 45 1 0 1.184896 2.196074 -2.334486 46 1 0 4.224692 0.223930 0.405641 47 1 0 6.056091 -0.164496 -1.206291 48 1 0 5.559741 -0.468137 -3.635433 49 1 0 3.189081 -0.413634 -4.430974 50 1 0 1.338657 -0.074411 -2.809366 51 45 0 -0.197106 -1.402108 -0.158050 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1335908 0.0910594 0.0863066 Standard basis: def2TZVPP (5D, 7F) There are 1535 symmetry adapted cartesian basis functions of A symmetry. There are 1343 symmetry adapted basis functions of A symmetry. 1343 basis functions, 2095 primitive gaussians, 1535 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 5026.0666320755 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 51. 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= 118828 NPrTT= 347352 LenC2= 97883 LenP2D= 195937. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1343 RedAO= T EigKep= 5.68D-06 NBF= 1343 NBsUse= 1343 1.00D-06 EigRej= -1.00D+00 NBFU= 1343 Defaulting to unpruned grid for atomic number 45. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000709 -0.000058 0.000433 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. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Inv3: Mode=1 IEnd= 47139888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3812. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2037 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3812. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2728 607. Error on total polarization charges = 0.02295 SCF Done: E(RMN15L) = -3728.66377688 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0226 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 118828 NPrTT= 347352 LenC2= 97883 LenP2D= 195937. 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=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000021505 0.000023506 -0.000034412 2 16 0.000109264 0.000045190 -0.000006328 3 16 -0.000025857 -0.000052033 -0.000006013 4 16 -0.000013675 0.000001615 0.000041358 5 16 -0.000001700 -0.000001643 0.000005554 6 16 -0.000042658 -0.000017741 -0.000054613 7 15 -0.000086320 0.000042940 0.000071761 8 6 0.000012075 0.000006408 -0.000007220 9 6 -0.000034127 -0.000045249 -0.000070051 10 6 -0.000107259 -0.000027220 0.000065627 11 6 0.000042376 0.000000936 0.000050555 12 6 -0.000036846 -0.000051746 -0.000033401 13 6 0.000053179 0.000003531 0.000017943 14 6 -0.000028989 0.000004475 -0.000003658 15 6 0.000013370 -0.000005973 0.000020998 16 6 -0.000008695 -0.000001762 0.000030342 17 6 -0.000008439 0.000025172 -0.000010728 18 6 -0.000057981 -0.000012253 0.000000202 19 6 0.000062942 -0.000029507 -0.000024768 20 6 -0.000025693 -0.000018348 0.000029932 21 6 0.000007528 0.000019430 0.000002199 22 6 -0.000004395 0.000000983 -0.000004081 23 6 -0.000024008 -0.000017987 -0.000027957 24 6 -0.000021553 -0.000038873 -0.000006086 25 6 -0.000026038 0.000006463 0.000008780 26 6 -0.000006159 -0.000053341 0.000000110 27 6 -0.000014499 -0.000019504 0.000036950 28 6 0.000027807 -0.000003667 -0.000029153 29 6 -0.000045073 0.000030360 -0.000009398 30 6 0.000043981 0.000017104 -0.000041833 31 1 0.000018171 0.000018638 -0.000005998 32 1 0.000020346 0.000023602 0.000007764 33 1 0.000038068 0.000006808 -0.000022046 34 1 0.000002222 0.000013428 -0.000002271 35 1 0.000027830 0.000002717 -0.000010800 36 1 0.000000289 0.000005961 -0.000020748 37 1 0.000009142 -0.000001639 -0.000004379 38 1 0.000014401 0.000008372 -0.000012729 39 1 0.000015204 -0.000002953 -0.000001669 40 1 -0.000009193 0.000019305 -0.000023025 41 1 0.000000592 -0.000020489 0.000007889 42 1 -0.000010631 -0.000018307 0.000008435 43 1 -0.000007428 -0.000009824 -0.000003574 44 1 0.000002973 0.000017037 0.000020464 45 1 -0.000001454 -0.000013657 -0.000014072 46 1 0.000021884 0.000009515 -0.000020450 47 1 0.000002118 0.000017824 -0.000027404 48 1 0.000001704 0.000004110 0.000001536 49 1 -0.000001369 -0.000014628 -0.000003996 50 1 -0.000043536 -0.000008282 0.000015174 51 45 0.000167613 0.000111195 0.000099288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167613 RMS 0.000033870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145618 RMS 0.000024267 Search for a local minimum. Step number 7 out of a maximum of 306 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 1 2 3 4 5 6 7 DE= -3.25D-07 DEPred=-1.44D-06 R= 2.26D-01 Trust test= 2.26D-01 RLast= 2.08D-02 DXMaxT set to 1.50D-01 ITU= 0 0 1 1 0 -1 0 Eigenvalues --- 0.00158 0.00313 0.00645 0.00891 0.01099 Eigenvalues --- 0.01551 0.01726 0.01747 0.01863 0.01990 Eigenvalues --- 0.02000 0.02001 0.02026 0.02032 0.02040 Eigenvalues --- 0.02060 0.02064 0.02067 0.02068 0.02078 Eigenvalues --- 0.02083 0.02086 0.02088 0.02090 0.02090 Eigenvalues --- 0.02091 0.02094 0.02100 0.02102 0.02105 Eigenvalues --- 0.02141 0.02224 0.02284 0.02401 0.02914 Eigenvalues --- 0.02931 0.03027 0.03297 0.03353 0.03482 Eigenvalues --- 0.03509 0.03592 0.03676 0.03689 0.03742 Eigenvalues --- 0.04278 0.04709 0.05014 0.05182 0.05624 Eigenvalues --- 0.06152 0.06817 0.08420 0.09320 0.09979 Eigenvalues --- 0.10591 0.11240 0.12879 0.13457 0.13797 Eigenvalues --- 0.14839 0.15888 0.15993 0.15995 0.15997 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16079 0.16358 0.16860 0.18245 0.18364 Eigenvalues --- 0.19021 0.19803 0.21931 0.21999 0.22000 Eigenvalues --- 0.22006 0.22010 0.22119 0.22413 0.23465 Eigenvalues --- 0.23559 0.23652 0.23981 0.24446 0.24905 Eigenvalues --- 0.25335 0.25491 0.27943 0.28406 0.29126 Eigenvalues --- 0.29883 0.30532 0.30636 0.30961 0.31578 Eigenvalues --- 0.32514 0.33835 0.34121 0.34287 0.34443 Eigenvalues --- 0.34463 0.34467 0.34473 0.34477 0.34478 Eigenvalues --- 0.34479 0.34481 0.34491 0.34507 0.34595 Eigenvalues --- 0.34632 0.34848 0.34886 0.34990 0.35005 Eigenvalues --- 0.35033 0.35119 0.35861 0.37683 0.40974 Eigenvalues --- 0.41056 0.41252 0.41415 0.41616 0.41761 Eigenvalues --- 0.44503 0.44527 0.44609 0.44987 0.45061 Eigenvalues --- 0.45138 0.45559 0.45627 0.45657 0.45871 Eigenvalues --- 0.45933 0.46073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.24660019D-06. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.14706 0.72412 -0.61646 -0.42870 0.02044 RFO-DIIS coefs: 0.15354 0.00000 Iteration 1 RMS(Cart)= 0.00186291 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.82642 -0.00003 0.00015 -0.00010 0.00005 3.82647 R2 4.47717 0.00002 -0.00012 0.00013 0.00001 4.47718 R3 3.90087 0.00006 -0.00031 0.00016 -0.00015 3.90072 R4 3.85938 0.00002 0.00002 0.00006 0.00009 3.85947 R5 3.89301 -0.00001 -0.00008 0.00001 -0.00007 3.89294 R6 3.84633 -0.00000 0.00004 0.00000 0.00004 3.84637 R7 4.46140 -0.00002 0.00023 -0.00010 0.00013 4.46153 R8 3.45086 -0.00000 0.00004 -0.00008 -0.00005 3.45082 R9 3.44905 -0.00011 0.00019 -0.00026 -0.00007 3.44898 R10 3.46209 0.00002 0.00010 -0.00006 0.00004 3.46213 R11 4.33573 -0.00015 0.00065 -0.00064 0.00001 4.33575 R12 2.71955 0.00000 -0.00012 0.00005 -0.00007 2.71948 R13 2.69958 0.00001 0.00003 -0.00000 0.00004 2.69962 R14 2.06230 0.00002 0.00000 0.00004 0.00004 2.06234 R15 4.16827 0.00000 -0.00019 -0.00008 -0.00027 4.16801 R16 2.71756 0.00002 0.00020 0.00003 0.00024 2.71780 R17 2.05540 0.00001 -0.00002 0.00004 0.00001 2.05542 R18 4.18082 0.00001 -0.00052 0.00010 -0.00043 4.18039 R19 2.68425 -0.00003 -0.00017 0.00002 -0.00014 2.68412 R20 2.05860 -0.00000 -0.00001 -0.00000 -0.00001 2.05859 R21 4.23863 0.00001 -0.00011 -0.00001 -0.00013 4.23851 R22 2.72893 -0.00004 0.00007 -0.00005 0.00002 2.72895 R23 2.05662 -0.00000 0.00002 -0.00001 0.00001 2.05663 R24 4.24091 0.00001 0.00019 -0.00005 0.00013 4.24104 R25 2.05721 -0.00001 -0.00001 -0.00002 -0.00004 2.05717 R26 4.17610 0.00002 -0.00012 0.00018 0.00006 4.17616 R27 2.65402 -0.00001 -0.00001 -0.00002 -0.00002 2.65399 R28 2.66818 -0.00003 0.00007 -0.00008 -0.00001 2.66817 R29 2.64887 0.00003 -0.00004 0.00005 0.00000 2.64887 R30 2.06223 0.00000 -0.00007 0.00003 -0.00004 2.06219 R31 2.64225 0.00002 -0.00001 0.00004 0.00003 2.64228 R32 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R33 2.65164 0.00003 -0.00005 0.00006 0.00001 2.65164 R34 2.06549 -0.00000 0.00000 -0.00001 -0.00000 2.06549 R35 2.63834 0.00001 -0.00000 0.00001 0.00001 2.63835 R36 2.06508 0.00000 -0.00001 0.00001 0.00000 2.06508 R37 2.06869 0.00003 -0.00006 0.00007 0.00001 2.06870 R38 2.66506 0.00000 -0.00006 0.00001 -0.00005 2.66500 R39 2.65808 -0.00001 0.00001 0.00001 0.00002 2.65810 R40 2.64109 -0.00000 0.00001 -0.00001 0.00000 2.64109 R41 2.06590 0.00001 -0.00001 0.00002 0.00001 2.06591 R42 2.64734 0.00002 -0.00000 0.00002 0.00002 2.64736 R43 2.06526 0.00000 -0.00000 0.00000 0.00000 2.06526 R44 2.64516 0.00001 -0.00000 0.00001 0.00001 2.64517 R45 2.06554 -0.00001 0.00001 -0.00001 -0.00000 2.06553 R46 2.64589 0.00001 -0.00003 0.00003 0.00000 2.64589 R47 2.06535 -0.00001 0.00001 -0.00002 -0.00001 2.06534 R48 2.06196 0.00002 0.00002 -0.00000 0.00002 2.06198 R49 2.65992 0.00002 0.00003 0.00000 0.00003 2.65994 R50 2.66784 0.00003 -0.00007 0.00005 -0.00002 2.66782 R51 2.64920 0.00001 -0.00003 0.00001 -0.00002 2.64919 R52 2.06316 -0.00001 -0.00003 0.00002 -0.00002 2.06315 R53 2.64218 0.00002 -0.00002 0.00005 0.00003 2.64221 R54 2.06535 -0.00000 0.00001 -0.00001 -0.00001 2.06534 R55 2.65000 0.00002 -0.00007 0.00005 -0.00002 2.64998 R56 2.06534 -0.00000 0.00000 -0.00000 0.00000 2.06534 R57 2.63972 -0.00001 0.00006 -0.00003 0.00003 2.63975 R58 2.06529 0.00000 -0.00000 0.00001 0.00000 2.06529 R59 2.06897 0.00003 -0.00006 0.00007 0.00001 2.06898 A1 2.07255 -0.00002 0.00001 -0.00010 -0.00009 2.07246 A2 1.87506 -0.00005 0.00040 -0.00039 0.00001 1.87507 A3 1.83353 0.00003 -0.00001 0.00010 0.00009 1.83361 A4 1.85427 -0.00003 0.00015 -0.00014 0.00002 1.85428 A5 1.87264 -0.00000 0.00007 -0.00004 0.00003 1.87268 A6 1.90630 0.00001 -0.00017 0.00017 0.00000 1.90630 A7 1.78767 -0.00001 0.00012 -0.00011 0.00001 1.78768 A8 1.82916 0.00005 -0.00024 0.00055 0.00031 1.82947 A9 2.00518 0.00005 -0.00003 0.00034 0.00030 2.00548 A10 1.86225 0.00006 -0.00030 0.00025 -0.00005 1.86220 A11 2.05833 -0.00007 -0.00027 -0.00019 -0.00046 2.05787 A12 1.90275 -0.00008 0.00067 -0.00070 -0.00004 1.90271 A13 1.88613 -0.00001 0.00009 -0.00005 0.00004 1.88617 A14 2.19709 0.00000 0.00007 -0.00003 0.00004 2.19712 A15 2.19941 0.00000 -0.00017 0.00008 -0.00009 2.19932 A16 2.12173 -0.00001 -0.00014 -0.00007 -0.00021 2.12152 A17 1.87318 -0.00002 -0.00003 0.00000 -0.00002 1.87316 A18 2.20586 -0.00001 0.00016 -0.00013 0.00002 2.20589 A19 2.20344 0.00003 -0.00016 0.00014 -0.00002 2.20343 A20 2.16549 -0.00001 0.00041 -0.00017 0.00024 2.16573 A21 1.90028 0.00001 -0.00007 0.00000 -0.00007 1.90022 A22 2.18764 -0.00002 0.00027 -0.00022 0.00005 2.18769 A23 2.19259 0.00001 -0.00020 0.00022 0.00002 2.19260 A24 2.11028 -0.00001 0.00008 -0.00002 0.00006 2.11034 A25 1.87690 0.00001 0.00012 -0.00002 0.00010 1.87701 A26 2.20578 -0.00001 -0.00001 -0.00003 -0.00004 2.20574 A27 2.19965 0.00001 -0.00012 0.00005 -0.00007 2.19958 A28 2.13160 -0.00001 0.00006 -0.00009 -0.00003 2.13157 A29 1.88797 0.00001 -0.00012 0.00007 -0.00006 1.88791 A30 2.20565 -0.00000 0.00030 -0.00015 0.00016 2.20581 A31 2.18946 -0.00001 -0.00016 0.00008 -0.00009 2.18937 A32 2.12492 -0.00000 0.00065 -0.00005 0.00060 2.12552 A33 2.12421 0.00001 -0.00009 0.00005 -0.00005 2.12416 A34 2.08046 -0.00003 0.00018 -0.00012 0.00006 2.08051 A35 2.07773 0.00003 -0.00012 0.00012 -0.00000 2.07772 A36 2.10198 -0.00001 0.00007 -0.00005 0.00003 2.10200 A37 2.09059 -0.00002 0.00001 -0.00008 -0.00007 2.09053 A38 2.09048 0.00003 -0.00008 0.00012 0.00004 2.09052 A39 2.09587 -0.00001 0.00002 -0.00003 -0.00001 2.09586 A40 2.08817 0.00000 -0.00001 0.00000 -0.00000 2.08816 A41 2.09913 0.00001 -0.00001 0.00003 0.00002 2.09915 A42 2.09353 -0.00000 -0.00004 0.00002 -0.00002 2.09351 A43 2.09575 0.00001 -0.00004 0.00004 0.00001 2.09575 A44 2.09390 -0.00001 0.00008 -0.00006 0.00001 2.09392 A45 2.09503 -0.00000 0.00002 -0.00000 0.00002 2.09504 A46 2.09805 -0.00001 0.00005 -0.00003 0.00003 2.09808 A47 2.09011 0.00001 -0.00007 0.00003 -0.00004 2.09006 A48 2.10223 -0.00001 0.00005 -0.00005 -0.00001 2.10222 A49 2.08797 -0.00001 0.00005 -0.00002 0.00002 2.08799 A50 2.09295 0.00001 -0.00010 0.00008 -0.00002 2.09293 A51 2.06253 -0.00005 0.00041 -0.00033 0.00007 2.06261 A52 2.14144 0.00001 -0.00038 0.00022 -0.00016 2.14127 A53 2.07719 0.00004 -0.00002 0.00008 0.00006 2.07724 A54 2.10260 -0.00002 -0.00002 -0.00002 -0.00004 2.10256 A55 2.09228 -0.00000 0.00006 -0.00007 -0.00001 2.09228 A56 2.08830 0.00002 -0.00004 0.00009 0.00005 2.08835 A57 2.09687 -0.00001 0.00004 -0.00003 0.00001 2.09688 A58 2.08738 -0.00001 0.00005 -0.00006 -0.00001 2.08737 A59 2.09893 0.00002 -0.00009 0.00009 0.00000 2.09893 A60 2.09027 0.00001 -0.00002 0.00003 0.00002 2.09029 A61 2.09659 -0.00000 -0.00002 0.00001 -0.00002 2.09658 A62 2.09630 -0.00001 0.00004 -0.00004 0.00000 2.09631 A63 2.09940 -0.00000 -0.00004 0.00001 -0.00003 2.09937 A64 2.09870 -0.00002 0.00010 -0.00009 0.00001 2.09871 A65 2.08508 0.00002 -0.00006 0.00008 0.00002 2.08510 A66 2.10002 -0.00003 0.00006 -0.00008 -0.00002 2.10000 A67 2.10271 0.00001 -0.00009 0.00008 -0.00001 2.10270 A68 2.08045 0.00002 0.00004 -0.00000 0.00003 2.08048 A69 2.13807 0.00012 -0.00001 0.00022 0.00021 2.13828 A70 2.06968 -0.00011 0.00008 -0.00026 -0.00018 2.06950 A71 2.07419 -0.00001 -0.00001 -0.00001 -0.00002 2.07417 A72 2.09963 -0.00001 0.00005 -0.00005 -0.00001 2.09962 A73 2.10326 0.00003 -0.00004 0.00010 0.00006 2.10331 A74 2.08025 -0.00002 -0.00001 -0.00005 -0.00005 2.08020 A75 2.10121 0.00002 -0.00003 0.00006 0.00003 2.10124 A76 2.08349 0.00001 -0.00009 0.00006 -0.00003 2.08346 A77 2.09849 -0.00003 0.00012 -0.00012 -0.00000 2.09849 A78 2.08952 -0.00001 -0.00000 -0.00002 -0.00002 2.08950 A79 2.09743 -0.00000 0.00004 -0.00003 0.00001 2.09744 A80 2.09618 0.00001 -0.00004 0.00005 0.00001 2.09618 A81 2.09618 -0.00001 0.00004 -0.00005 -0.00001 2.09618 A82 2.09890 0.00000 0.00001 0.00000 0.00002 2.09891 A83 2.08804 0.00001 -0.00005 0.00004 -0.00001 2.08803 A84 2.10521 0.00003 -0.00003 0.00006 0.00003 2.10523 A85 2.08470 -0.00004 0.00013 -0.00015 -0.00002 2.08469 A86 2.09317 0.00001 -0.00009 0.00008 -0.00001 2.09317 A87 1.72204 -0.00000 0.00042 -0.00007 0.00035 1.72239 A88 1.60370 -0.00006 -0.00024 -0.00024 -0.00048 1.60322 A89 2.40994 -0.00001 -0.00119 -0.00014 -0.00133 2.40861 A90 1.75512 -0.00000 -0.00097 -0.00014 -0.00110 1.75402 A91 1.52721 0.00003 0.00046 -0.00007 0.00039 1.52760 A92 1.93058 0.00004 0.00156 0.00001 0.00157 1.93215 A93 2.58062 0.00002 0.00130 -0.00005 0.00125 2.58186 A94 1.54847 0.00000 -0.00046 0.00026 -0.00020 1.54827 A95 2.14501 0.00001 0.00091 0.00020 0.00111 2.14612 A96 2.72190 0.00000 0.00028 0.00006 0.00033 2.72223 A97 2.26716 -0.00002 -0.00096 -0.00017 -0.00113 2.26602 A98 1.68879 -0.00001 -0.00050 -0.00010 -0.00060 1.68819 A99 1.62033 0.00001 0.00033 0.00015 0.00048 1.62081 A100 1.64160 0.00003 -0.00036 0.00009 -0.00026 1.64134 A101 1.83058 0.00002 0.00086 0.00001 0.00087 1.83145 A102 2.46145 0.00002 0.00135 -0.00004 0.00132 2.46276 A103 2.71579 0.00003 -0.00101 0.00017 -0.00084 2.71495 A104 2.06677 0.00004 -0.00133 0.00021 -0.00112 2.06565 A105 1.09588 -0.00000 0.00005 0.00003 0.00009 1.09597 A106 1.10022 -0.00001 -0.00003 0.00004 0.00001 1.10023 A107 1.09782 -0.00000 0.00003 0.00000 0.00004 1.09786 A108 1.10506 -0.00000 0.00011 -0.00005 0.00007 1.10512 A109 1.09109 -0.00002 0.00007 -0.00004 0.00003 1.09112 D1 -1.59497 -0.00001 0.00070 -0.00044 0.00026 -1.59471 D2 0.34977 0.00002 -0.00066 0.00065 -0.00002 0.34976 D3 -1.20345 0.00002 -0.00017 0.00042 0.00025 -1.20320 D4 -2.91734 0.00004 0.00088 0.00057 0.00143 -2.91590 D5 -3.04512 0.00001 -0.00091 0.00047 -0.00045 -3.04557 D6 2.61873 -0.00000 -0.00153 0.00045 -0.00108 2.61765 D7 2.10618 0.00002 -0.00068 0.00051 -0.00017 2.10601 D8 2.26400 0.00004 0.00167 0.00078 0.00246 2.26646 D9 1.68193 0.00004 -0.00012 0.00017 0.00005 1.68198 D10 -1.28534 -0.00002 -0.00011 -0.00013 -0.00024 -1.28558 D11 1.51656 -0.00003 0.00021 -0.00010 0.00011 1.51667 D12 -1.88637 -0.00002 0.00036 0.00002 0.00039 -1.88599 D13 1.05939 0.00002 0.00001 -0.00026 -0.00024 1.05915 D14 2.66007 -0.00004 -0.00030 -0.00046 -0.00076 2.65931 D15 -1.98243 0.00001 -0.00100 -0.00017 -0.00118 -1.98360 D16 -1.43297 0.00004 0.00137 0.00038 0.00176 -1.43122 D17 -0.58144 -0.00000 -0.00075 -0.00006 -0.00082 -0.58225 D18 -0.89764 -0.00001 -0.00156 -0.00024 -0.00180 -0.89944 D19 -1.55680 0.00000 -0.00165 -0.00024 -0.00189 -1.55870 D20 2.45425 -0.00004 0.00101 0.00034 0.00135 2.45560 D21 -0.73062 -0.00002 0.00012 0.00140 0.00152 -0.72910 D22 -1.88711 0.00004 0.00064 0.00075 0.00139 -1.88572 D23 1.21120 0.00006 -0.00024 0.00181 0.00157 1.21277 D24 0.20060 0.00001 0.00128 0.00044 0.00173 0.20232 D25 -2.98428 0.00003 0.00040 0.00151 0.00190 -2.98238 D26 -0.77581 0.00000 -0.00052 0.00072 0.00020 -0.77561 D27 2.43500 0.00003 -0.00055 0.00128 0.00073 2.43573 D28 -2.69273 -0.00007 -0.00020 0.00008 -0.00012 -2.69286 D29 0.51808 -0.00004 -0.00023 0.00064 0.00041 0.51849 D30 1.44425 0.00003 -0.00065 0.00094 0.00029 1.44454 D31 -1.62812 0.00006 -0.00068 0.00151 0.00082 -1.62730 D32 0.02305 0.00002 -0.00141 0.00050 -0.00091 0.02214 D33 3.11043 0.00002 -0.00020 -0.00060 -0.00079 3.10963 D34 1.91077 0.00006 -0.00149 0.00070 -0.00080 1.90998 D35 -1.28504 0.00005 -0.00028 -0.00040 -0.00068 -1.28571 D36 -2.13195 -0.00003 -0.00159 0.00016 -0.00143 -2.13338 D37 0.95543 -0.00004 -0.00038 -0.00093 -0.00131 0.95412 D38 2.69483 -0.00001 -0.00001 -0.00029 -0.00030 2.69453 D39 0.97341 -0.00001 -0.00042 -0.00023 -0.00065 0.97276 D40 -1.17149 -0.00002 -0.00130 -0.00046 -0.00175 -1.17324 D41 -1.81773 -0.00003 -0.00100 -0.00050 -0.00150 -1.81923 D42 -2.04619 -0.00004 0.00042 -0.00070 -0.00027 -2.04647 D43 -0.83546 -0.00001 0.00239 -0.00067 0.00171 -0.83375 D44 -0.64163 -0.00002 -0.00054 -0.00054 -0.00108 -0.64271 D45 0.58364 0.00000 0.00009 -0.00028 -0.00019 0.58344 D46 -1.13778 0.00001 -0.00033 -0.00022 -0.00054 -1.13833 D47 3.00050 -0.00001 -0.00120 -0.00044 -0.00164 2.99885 D48 2.35426 -0.00001 -0.00091 -0.00048 -0.00139 2.35286 D49 2.12580 -0.00003 0.00052 -0.00069 -0.00016 2.12563 D50 -2.94665 0.00001 0.00249 -0.00066 0.00182 -2.94483 D51 -2.75283 -0.00000 -0.00045 -0.00053 -0.00097 -2.75380 D52 -1.54198 0.00003 0.00013 0.00012 0.00025 -1.54174 D53 3.01978 0.00004 -0.00028 0.00018 -0.00010 3.01968 D54 0.87488 0.00002 -0.00116 -0.00004 -0.00120 0.87368 D55 0.22864 0.00002 -0.00087 -0.00009 -0.00095 0.22769 D56 0.00018 0.00000 0.00056 -0.00029 0.00028 0.00045 D57 1.21091 0.00004 0.00253 -0.00026 0.00226 1.21317 D58 1.40474 0.00003 -0.00041 -0.00013 -0.00053 1.40421 D59 -0.02411 0.00001 -0.00029 0.00026 -0.00003 -0.02414 D60 -3.12749 -0.00000 0.00046 -0.00009 0.00037 -3.12712 D61 -3.13133 0.00001 0.00009 0.00013 0.00022 -3.13111 D62 0.04847 -0.00000 0.00084 -0.00022 0.00062 0.04910 D63 0.01952 -0.00001 0.00037 -0.00031 0.00005 0.01958 D64 -3.10741 -0.00000 -0.00057 -0.00003 -0.00060 -3.10801 D65 3.12669 -0.00001 -0.00000 -0.00019 -0.00019 3.12649 D66 -0.00025 -0.00000 -0.00094 0.00009 -0.00085 -0.00109 D67 1.91031 -0.00004 -0.00290 -0.00017 -0.00307 1.90725 D68 -1.37922 -0.00001 -0.00117 -0.00028 -0.00145 -1.38067 D69 0.21081 0.00001 -0.00187 0.00011 -0.00177 0.20904 D70 2.77882 0.00002 0.00015 -0.00004 0.00011 2.77893 D71 -2.77737 0.00001 0.00010 -0.00005 0.00005 -2.77732 D72 0.01974 0.00000 0.00010 -0.00010 -0.00000 0.01974 D73 3.08622 -0.00000 0.00014 -0.00008 0.00006 3.08628 D74 3.12320 0.00001 -0.00064 0.00024 -0.00041 3.12279 D75 -0.09351 0.00001 -0.00060 0.00026 -0.00035 -0.09386 D76 0.88256 -0.00002 -0.00237 0.00007 -0.00230 0.88026 D77 -2.91254 -0.00003 -0.00355 -0.00056 -0.00412 -2.91665 D78 -0.77252 0.00004 -0.00203 0.00036 -0.00166 -0.77418 D79 2.76529 0.00002 -0.00016 0.00015 -0.00000 2.76528 D80 -2.77403 0.00001 -0.00017 0.00014 -0.00004 -2.77407 D81 -0.00779 -0.00001 0.00012 -0.00009 0.00004 -0.00775 D82 3.09132 -0.00001 -0.00010 -0.00007 -0.00016 3.09116 D83 -3.07400 -0.00000 0.00006 -0.00009 -0.00003 -3.07403 D84 0.02511 -0.00000 -0.00016 -0.00006 -0.00023 0.02488 D85 -0.15838 -0.00002 -0.00259 0.00011 -0.00248 -0.16086 D86 1.57322 -0.00000 -0.00174 -0.00007 -0.00180 1.57142 D87 -1.72762 0.00005 -0.00271 0.00057 -0.00215 -1.72977 D88 -2.76422 0.00002 -0.00028 0.00026 -0.00002 -2.76424 D89 2.77338 0.00001 -0.00029 0.00027 -0.00002 2.77335 D90 -0.00730 0.00001 -0.00030 0.00025 -0.00005 -0.00735 D91 3.11981 0.00000 0.00063 -0.00003 0.00059 3.12040 D92 -3.10660 0.00001 -0.00008 0.00023 0.00014 -3.10645 D93 0.02051 0.00000 0.00084 -0.00005 0.00079 0.02130 D94 -1.17348 -0.00001 -0.00196 -0.00014 -0.00210 -1.17558 D95 0.60551 -0.00001 -0.00139 -0.00026 -0.00165 0.60386 D96 2.38475 -0.00001 -0.00429 0.00028 -0.00401 2.38074 D97 2.76272 0.00001 -0.00008 0.00002 -0.00006 2.76265 D98 -2.77176 0.00001 -0.00005 0.00002 -0.00002 -2.77179 D99 -2.35869 -0.00003 -0.00337 -0.00048 -0.00386 -2.36255 D100 -0.41699 -0.00001 -0.00110 -0.00040 -0.00150 -0.41849 D101 1.15522 -0.00001 -0.00151 -0.00001 -0.00153 1.15369 D102 2.78096 0.00000 0.00023 -0.00013 0.00011 2.78107 D103 -2.76058 0.00001 0.00031 -0.00011 0.00020 -2.76037 D104 3.09971 0.00001 -0.00069 0.00068 -0.00001 3.09970 D105 -0.05925 0.00002 -0.00090 0.00082 -0.00009 -0.05934 D106 0.00133 -0.00001 0.00019 -0.00038 -0.00019 0.00114 D107 3.12556 -0.00001 -0.00002 -0.00024 -0.00026 3.12530 D108 -3.09671 -0.00001 0.00067 -0.00071 -0.00004 -3.09675 D109 0.03541 -0.00001 0.00063 -0.00058 0.00005 0.03546 D110 0.00276 0.00001 -0.00019 0.00032 0.00013 0.00289 D111 3.13489 0.00001 -0.00023 0.00045 0.00022 3.13511 D112 -0.00279 0.00001 -0.00011 0.00020 0.00009 -0.00269 D113 3.13271 0.00001 -0.00016 0.00030 0.00014 3.13285 D114 -3.12702 0.00000 0.00010 0.00007 0.00017 -3.12685 D115 0.00848 0.00000 0.00005 0.00016 0.00022 0.00870 D116 0.00015 -0.00000 0.00004 0.00003 0.00007 0.00022 D117 3.13831 0.00001 -0.00011 0.00027 0.00016 3.13847 D118 -3.13531 -0.00000 0.00008 -0.00007 0.00002 -3.13529 D119 0.00286 0.00000 -0.00006 0.00017 0.00011 0.00296 D120 0.00393 -0.00000 -0.00004 -0.00008 -0.00013 0.00380 D121 -3.13970 0.00000 -0.00015 0.00013 -0.00002 -3.13971 D122 -3.13424 -0.00001 0.00010 -0.00032 -0.00022 -3.13445 D123 0.00532 -0.00000 -0.00000 -0.00011 -0.00011 0.00521 D124 -0.00540 -0.00000 0.00012 -0.00010 0.00003 -0.00537 D125 -3.13750 -0.00000 0.00016 -0.00023 -0.00006 -3.13756 D126 3.13822 -0.00001 0.00023 -0.00031 -0.00008 3.13814 D127 0.00612 -0.00001 0.00026 -0.00044 -0.00017 0.00595 D128 -3.07783 0.00002 -0.00001 0.00037 0.00036 -3.07747 D129 0.06621 0.00001 -0.00012 0.00036 0.00024 0.06645 D130 -0.00285 -0.00001 0.00001 -0.00017 -0.00016 -0.00300 D131 3.14120 -0.00001 -0.00010 -0.00017 -0.00027 3.14092 D132 3.07196 -0.00002 0.00006 -0.00044 -0.00038 3.07157 D133 -0.07491 -0.00002 0.00024 -0.00048 -0.00025 -0.07516 D134 0.00014 0.00001 0.00001 0.00014 0.00015 0.00029 D135 3.13646 0.00001 0.00019 0.00010 0.00029 3.13674 D136 0.00635 0.00000 -0.00006 0.00014 0.00008 0.00643 D137 -3.13623 -0.00001 0.00015 -0.00020 -0.00005 -3.13629 D138 -3.13769 0.00001 0.00005 0.00014 0.00019 -3.13749 D139 0.00292 0.00000 0.00026 -0.00020 0.00006 0.00298 D140 -0.00709 0.00000 0.00009 -0.00008 0.00001 -0.00708 D141 3.14043 -0.00000 0.00010 -0.00013 -0.00004 3.14039 D142 3.13549 0.00001 -0.00012 0.00026 0.00015 3.13564 D143 -0.00017 0.00001 -0.00011 0.00021 0.00010 -0.00007 D144 0.00439 0.00000 -0.00008 0.00005 -0.00002 0.00437 D145 -3.13349 0.00001 -0.00033 0.00035 0.00002 -3.13348 D146 3.14006 0.00001 -0.00008 0.00011 0.00003 3.14009 D147 0.00217 0.00001 -0.00034 0.00041 0.00007 0.00224 D148 -0.00093 -0.00001 0.00003 -0.00008 -0.00006 -0.00099 D149 -3.13732 -0.00001 -0.00015 -0.00004 -0.00020 -3.13751 D150 3.13699 -0.00001 0.00028 -0.00038 -0.00010 3.13689 D151 0.00060 -0.00001 0.00011 -0.00034 -0.00024 0.00036 D152 3.10521 -0.00001 0.00076 -0.00052 0.00024 3.10545 D153 -0.02513 -0.00002 0.00119 -0.00106 0.00013 -0.02501 D154 0.01797 0.00000 -0.00046 0.00059 0.00013 0.01810 D155 -3.11238 -0.00000 -0.00003 0.00005 0.00002 -3.11236 D156 -3.12153 0.00000 -0.00072 0.00053 -0.00019 -3.12172 D157 0.00460 -0.00001 0.00001 0.00002 0.00003 0.00463 D158 -0.03214 -0.00000 0.00045 -0.00052 -0.00007 -0.03221 D159 3.09400 -0.00001 0.00118 -0.00103 0.00015 3.09415 D160 0.00572 -0.00000 0.00015 -0.00027 -0.00011 0.00560 D161 -3.13438 -0.00001 0.00037 -0.00062 -0.00025 -3.13463 D162 3.13621 0.00001 -0.00027 0.00027 -0.00000 3.13621 D163 -0.00389 -0.00000 -0.00005 -0.00009 -0.00014 -0.00403 D164 -0.01564 -0.00000 0.00018 -0.00014 0.00003 -0.01561 D165 3.13787 0.00000 0.00001 0.00001 0.00002 3.13788 D166 3.12444 0.00001 -0.00004 0.00022 0.00018 3.12462 D167 -0.00524 0.00001 -0.00021 0.00037 0.00016 -0.00508 D168 0.00153 0.00000 -0.00019 0.00021 0.00003 0.00156 D169 -3.12819 0.00001 -0.00050 0.00060 0.00010 -3.12809 D170 3.13121 0.00000 -0.00002 0.00006 0.00004 3.13126 D171 0.00150 0.00001 -0.00033 0.00045 0.00012 0.00161 D172 0.02259 0.00000 -0.00013 0.00012 -0.00001 0.02258 D173 -3.10348 0.00001 -0.00086 0.00063 -0.00023 -3.10370 D174 -3.13081 -0.00001 0.00018 -0.00027 -0.00008 -3.13089 D175 0.02632 -0.00000 -0.00055 0.00025 -0.00030 0.02601 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.010237 0.001800 NO RMS Displacement 0.001864 0.001200 NO Predicted change in Energy=-8.865847D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H20PRhS6 Framework group C1[X(C23H20PRhS6)] Deg. of freedom 147 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 16 0 -1.388795 -0.327682 -1.899473 2 16 0 -2.502703 1.303689 -1.454526 3 16 0 -4.409980 0.648791 -1.013845 4 16 0 -4.466344 0.511189 1.023079 5 16 0 -3.360265 -1.154517 1.518900 6 16 0 -1.418702 -0.565461 1.680919 7 15 0 1.240883 0.372855 0.056005 8 6 0 1.394727 -2.916310 0.048873 9 6 0 0.931901 -2.913816 -1.313758 10 6 0 -0.448398 -3.317468 -1.297967 11 6 0 -0.846349 -3.541158 0.047045 12 6 0 0.299324 -3.285663 0.888219 13 6 0 2.006390 0.548931 1.704526 14 6 0 1.917813 -0.465612 2.671628 15 6 0 2.557810 -0.323423 3.910583 16 6 0 3.293560 0.832071 4.190879 17 6 0 3.391037 1.850615 3.230665 18 6 0 2.750188 1.712633 1.997977 19 6 0 0.582085 2.046839 -0.251925 20 6 0 -0.100353 2.697278 0.796903 21 6 0 -0.690459 3.947287 0.590611 22 6 0 -0.614866 4.562151 -0.665898 23 6 0 0.061287 3.923981 -1.712270 24 6 0 0.656727 2.673132 -1.509196 25 6 0 2.649455 0.142054 -1.092552 26 6 0 3.985683 0.099536 -0.652129 27 6 0 5.024991 -0.122589 -1.566347 28 6 0 4.746373 -0.297478 -2.925293 29 6 0 3.417350 -0.268830 -3.371771 30 6 0 2.376977 -0.064513 -2.462270 31 1 0 2.398063 -2.648142 0.384188 32 1 0 1.525644 -2.687288 -2.196483 33 1 0 -1.100190 -3.368114 -2.169347 34 1 0 -1.843309 -3.812984 0.388550 35 1 0 0.312067 -3.352005 1.974728 36 1 0 1.333472 -1.363396 2.463341 37 1 0 2.473529 -1.117275 4.656644 38 1 0 3.790144 0.944115 5.158103 39 1 0 3.966401 2.754721 3.444548 40 1 0 2.830680 2.506824 1.248865 41 1 0 -0.167509 2.223010 1.779613 42 1 0 -1.211558 4.440822 1.414800 43 1 0 -1.077443 5.539248 -0.827221 44 1 0 0.131608 4.399955 -2.693598 45 1 0 1.182677 2.193334 -2.336109 46 1 0 4.225179 0.228470 0.405217 47 1 0 6.056470 -0.159205 -1.206885 48 1 0 5.559673 -0.466976 -3.635441 49 1 0 3.188612 -0.417126 -4.430131 50 1 0 1.338333 -0.078111 -2.808315 51 45 0 -0.196370 -1.402816 -0.157227 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1335812 0.0910815 0.0863339 Standard basis: def2TZVPP (5D, 7F) There are 1535 symmetry adapted cartesian basis functions of A symmetry. There are 1343 symmetry adapted basis functions of A symmetry. 1343 basis functions, 2095 primitive gaussians, 1535 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 5026.4057751773 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 51. 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= 118828 NPrTT= 347352 LenC2= 97892 LenP2D= 195950. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1343 RedAO= T EigKep= 5.68D-06 NBF= 1343 NBsUse= 1343 1.00D-06 EigRej= -1.00D+00 NBFU= 1343 Defaulting to unpruned grid for atomic number 45. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000350 0.000016 -0.000260 Ang= 0.05 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. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Inv3: Mode=1 IEnd= 47139888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2542. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2236 1197. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2542. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3624 3185. Error on total polarization charges = 0.02295 SCF Done: E(RMN15L) = -3728.66377845 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0226 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 118828 NPrTT= 347352 LenC2= 97892 LenP2D= 195950. 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=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000061795 -0.000003989 -0.000032297 2 16 0.000080097 0.000009913 -0.000009556 3 16 -0.000046736 -0.000061025 -0.000005017 4 16 -0.000012440 0.000009538 0.000035518 5 16 0.000006398 -0.000007326 0.000008208 6 16 -0.000045089 -0.000028597 -0.000069167 7 15 -0.000100379 0.000060921 0.000052959 8 6 0.000016049 -0.000008973 -0.000005212 9 6 -0.000044241 -0.000064337 -0.000071514 10 6 -0.000094857 -0.000030022 0.000066721 11 6 0.000042175 -0.000007914 0.000039251 12 6 -0.000058679 -0.000064096 -0.000047230 13 6 0.000054949 0.000020857 0.000008661 14 6 -0.000026871 0.000001246 0.000002351 15 6 0.000016886 -0.000004059 0.000013391 16 6 -0.000008937 -0.000007878 0.000017454 17 6 -0.000000015 0.000015616 -0.000008323 18 6 -0.000026052 -0.000014185 -0.000018951 19 6 0.000068567 -0.000038960 -0.000048223 20 6 -0.000034110 -0.000004127 0.000032593 21 6 0.000006004 0.000030141 -0.000003291 22 6 0.000005393 0.000001210 0.000009207 23 6 -0.000008034 -0.000013443 -0.000014924 24 6 -0.000004177 -0.000018410 0.000003637 25 6 -0.000027507 -0.000011826 0.000009739 26 6 -0.000024436 -0.000033092 0.000000777 27 6 -0.000011872 -0.000010970 0.000030031 28 6 0.000029774 -0.000005043 -0.000018713 29 6 -0.000049731 0.000022373 -0.000002328 30 6 0.000049044 0.000026716 -0.000057235 31 1 0.000012816 0.000009825 -0.000010475 32 1 0.000014869 0.000030821 0.000015115 33 1 0.000041680 0.000006950 -0.000026401 34 1 0.000002708 0.000013990 -0.000003570 35 1 0.000029968 0.000016806 -0.000003591 36 1 0.000000001 -0.000004939 -0.000024769 37 1 0.000007598 0.000000830 -0.000002927 38 1 0.000008307 0.000011559 -0.000009021 39 1 0.000013260 -0.000002748 0.000003197 40 1 -0.000001152 0.000006258 -0.000012836 41 1 0.000003552 -0.000007085 0.000000493 42 1 -0.000009168 -0.000015540 0.000007826 43 1 -0.000007682 -0.000008145 -0.000004248 44 1 -0.000001952 0.000015618 0.000017079 45 1 -0.000000589 -0.000009867 -0.000007545 46 1 0.000010493 0.000020289 0.000003694 47 1 0.000003968 0.000009446 -0.000026656 48 1 0.000001910 0.000004433 0.000003848 49 1 -0.000000350 -0.000008602 -0.000004712 50 1 -0.000028256 -0.000004502 0.000014852 51 45 0.000208639 0.000154345 0.000152127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208639 RMS 0.000037719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068239 RMS 0.000015179 Search for a local minimum. Step number 8 out of a maximum of 306 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 1 2 3 4 5 6 7 8 DE= -1.58D-06 DEPred=-8.87D-07 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 2.5227D-01 4.1417D-02 Trust test= 1.78D+00 RLast= 1.38D-02 DXMaxT set to 1.50D-01 ITU= 1 0 0 1 1 0 -1 0 Eigenvalues --- 0.00129 0.00393 0.00651 0.00901 0.01112 Eigenvalues --- 0.01592 0.01715 0.01742 0.01864 0.01999 Eigenvalues --- 0.02001 0.02002 0.02031 0.02037 0.02051 Eigenvalues --- 0.02060 0.02065 0.02068 0.02076 0.02078 Eigenvalues --- 0.02083 0.02086 0.02088 0.02090 0.02091 Eigenvalues --- 0.02093 0.02095 0.02101 0.02104 0.02115 Eigenvalues --- 0.02154 0.02233 0.02267 0.02461 0.02919 Eigenvalues --- 0.02939 0.03051 0.03294 0.03346 0.03487 Eigenvalues --- 0.03511 0.03602 0.03686 0.03715 0.03750 Eigenvalues --- 0.04260 0.04778 0.05013 0.05295 0.05522 Eigenvalues --- 0.06216 0.06822 0.08530 0.09372 0.10074 Eigenvalues --- 0.10782 0.11244 0.12867 0.13463 0.13820 Eigenvalues --- 0.14929 0.15924 0.15994 0.15996 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16036 Eigenvalues --- 0.16130 0.16571 0.16880 0.18235 0.18663 Eigenvalues --- 0.18994 0.20672 0.21993 0.22000 0.22000 Eigenvalues --- 0.22011 0.22020 0.22119 0.23433 0.23554 Eigenvalues --- 0.23631 0.23896 0.24118 0.24575 0.25051 Eigenvalues --- 0.25168 0.27053 0.28391 0.28449 0.29132 Eigenvalues --- 0.29960 0.30520 0.30571 0.31236 0.31690 Eigenvalues --- 0.32482 0.33824 0.34211 0.34289 0.34458 Eigenvalues --- 0.34466 0.34470 0.34472 0.34477 0.34478 Eigenvalues --- 0.34479 0.34483 0.34491 0.34507 0.34590 Eigenvalues --- 0.34631 0.34735 0.34884 0.34976 0.35008 Eigenvalues --- 0.35037 0.35166 0.35800 0.37554 0.40971 Eigenvalues --- 0.41105 0.41234 0.41280 0.41584 0.41837 Eigenvalues --- 0.44508 0.44584 0.44645 0.44982 0.45062 Eigenvalues --- 0.45097 0.45559 0.45602 0.45657 0.45874 Eigenvalues --- 0.45960 0.46070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.17018442D-06. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.63951 0.75107 0.02364 -0.36890 -0.24561 RFO-DIIS coefs: 0.05803 0.14227 0.00000 Iteration 1 RMS(Cart)= 0.00087958 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.82647 -0.00004 0.00010 -0.00013 -0.00003 3.82644 R2 4.47718 0.00003 -0.00008 0.00016 0.00007 4.47725 R3 3.90072 0.00007 -0.00021 0.00022 0.00000 3.90072 R4 3.85947 0.00002 0.00000 0.00006 0.00006 3.85953 R5 3.89294 -0.00000 -0.00005 0.00002 -0.00003 3.89291 R6 3.84637 0.00000 0.00002 0.00000 0.00003 3.84640 R7 4.46153 -0.00003 0.00016 -0.00016 -0.00000 4.46153 R8 3.45082 -0.00001 0.00002 -0.00005 -0.00003 3.45079 R9 3.44898 -0.00007 0.00013 -0.00023 -0.00010 3.44888 R10 3.46213 -0.00001 0.00007 -0.00007 -0.00001 3.46213 R11 4.33575 -0.00004 0.00056 -0.00060 -0.00004 4.33571 R12 2.71948 0.00000 -0.00008 0.00005 -0.00002 2.71946 R13 2.69962 0.00002 0.00001 -0.00000 0.00002 2.69964 R14 2.06234 0.00001 -0.00001 0.00003 0.00003 2.06237 R15 4.16801 0.00001 -0.00010 -0.00001 -0.00011 4.16789 R16 2.71780 0.00002 0.00011 -0.00000 0.00011 2.71791 R17 2.05542 0.00000 -0.00002 0.00003 0.00000 2.05542 R18 4.18039 0.00001 -0.00031 0.00016 -0.00015 4.18024 R19 2.68412 -0.00001 -0.00010 0.00002 -0.00007 2.68404 R20 2.05859 -0.00000 -0.00000 -0.00000 -0.00001 2.05858 R21 4.23851 0.00001 -0.00006 0.00006 -0.00001 4.23850 R22 2.72895 -0.00004 0.00005 -0.00007 -0.00002 2.72893 R23 2.05663 -0.00001 0.00001 -0.00001 -0.00000 2.05663 R24 4.24104 0.00001 0.00012 -0.00000 0.00011 4.24115 R25 2.05717 -0.00001 -0.00000 -0.00002 -0.00002 2.05715 R26 4.17616 0.00001 -0.00010 0.00018 0.00008 4.17624 R27 2.65399 -0.00000 -0.00000 -0.00001 -0.00001 2.65398 R28 2.66817 -0.00003 0.00005 -0.00007 -0.00002 2.66814 R29 2.64887 0.00002 -0.00003 0.00004 0.00001 2.64888 R30 2.06219 0.00001 -0.00004 0.00004 -0.00000 2.06218 R31 2.64228 0.00001 -0.00001 0.00003 0.00002 2.64230 R32 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R33 2.65164 0.00002 -0.00004 0.00005 0.00002 2.65166 R34 2.06549 -0.00000 0.00000 -0.00001 -0.00000 2.06549 R35 2.63835 0.00001 -0.00001 0.00002 0.00002 2.63837 R36 2.06508 0.00000 -0.00000 0.00001 0.00000 2.06508 R37 2.06870 0.00001 -0.00004 0.00005 0.00001 2.06871 R38 2.66500 0.00003 -0.00004 0.00005 0.00001 2.66501 R39 2.65810 -0.00001 -0.00000 0.00000 -0.00000 2.65810 R40 2.64109 0.00000 0.00001 -0.00000 0.00001 2.64110 R41 2.06591 0.00000 -0.00001 0.00002 0.00000 2.06592 R42 2.64736 -0.00000 -0.00000 0.00000 0.00000 2.64736 R43 2.06526 0.00000 -0.00000 0.00000 0.00000 2.06526 R44 2.64517 0.00001 0.00000 0.00001 0.00001 2.64518 R45 2.06553 -0.00000 0.00001 -0.00001 -0.00000 2.06553 R46 2.64589 0.00001 -0.00002 0.00003 0.00001 2.64590 R47 2.06534 -0.00001 0.00001 -0.00002 -0.00001 2.06533 R48 2.06198 0.00001 0.00003 -0.00001 0.00002 2.06200 R49 2.65994 -0.00001 0.00002 -0.00002 -0.00000 2.65994 R50 2.66782 0.00003 -0.00005 0.00007 0.00001 2.66784 R51 2.64919 0.00001 -0.00002 0.00001 -0.00001 2.64918 R52 2.06315 0.00001 -0.00003 0.00004 0.00001 2.06316 R53 2.64221 0.00001 -0.00002 0.00004 0.00002 2.64223 R54 2.06534 -0.00000 0.00001 -0.00001 -0.00000 2.06534 R55 2.64998 0.00003 -0.00005 0.00006 0.00001 2.64999 R56 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R57 2.63975 -0.00002 0.00004 -0.00003 0.00000 2.63975 R58 2.06529 0.00000 -0.00000 0.00001 0.00000 2.06529 R59 2.06898 0.00002 -0.00005 0.00007 0.00002 2.06900 A1 2.07246 0.00001 0.00006 -0.00013 -0.00008 2.07238 A2 1.87507 -0.00004 0.00031 -0.00041 -0.00010 1.87497 A3 1.83361 0.00001 -0.00004 0.00005 0.00001 1.83362 A4 1.85428 -0.00004 0.00010 -0.00015 -0.00005 1.85423 A5 1.87268 0.00004 0.00006 -0.00000 0.00006 1.87273 A6 1.90630 0.00001 -0.00014 0.00017 0.00003 1.90633 A7 1.78768 -0.00002 0.00003 0.00010 0.00013 1.78782 A8 1.82947 0.00004 -0.00020 0.00021 0.00002 1.82949 A9 2.00548 -0.00003 -0.00010 0.00013 0.00003 2.00551 A10 1.86220 -0.00002 -0.00034 0.00025 -0.00009 1.86211 A11 2.05787 0.00007 0.00001 -0.00001 -0.00001 2.05786 A12 1.90271 -0.00004 0.00052 -0.00061 -0.00008 1.90263 A13 1.88617 -0.00001 0.00006 -0.00004 0.00001 1.88618 A14 2.19712 -0.00000 0.00005 -0.00004 0.00000 2.19713 A15 2.19932 0.00001 -0.00011 0.00009 -0.00002 2.19930 A16 2.12152 -0.00000 -0.00007 -0.00006 -0.00013 2.12139 A17 1.87316 -0.00001 -0.00001 0.00000 -0.00001 1.87315 A18 2.20589 -0.00001 0.00012 -0.00016 -0.00004 2.20584 A19 2.20343 0.00002 -0.00012 0.00017 0.00005 2.20348 A20 2.16573 -0.00001 0.00028 -0.00023 0.00005 2.16578 A21 1.90022 0.00000 -0.00004 0.00000 -0.00004 1.90018 A22 2.18769 -0.00002 0.00020 -0.00029 -0.00008 2.18761 A23 2.19260 0.00002 -0.00016 0.00028 0.00012 2.19272 A24 2.11034 -0.00000 0.00005 -0.00001 0.00003 2.11037 A25 1.87701 0.00001 0.00007 -0.00001 0.00006 1.87706 A26 2.20574 -0.00001 0.00000 -0.00005 -0.00004 2.20569 A27 2.19958 0.00001 -0.00008 0.00006 -0.00002 2.19956 A28 2.13157 -0.00001 0.00005 -0.00012 -0.00006 2.13151 A29 1.88791 0.00001 -0.00008 0.00006 -0.00002 1.88789 A30 2.20581 -0.00001 0.00020 -0.00019 0.00002 2.20583 A31 2.18937 -0.00000 -0.00011 0.00012 0.00001 2.18938 A32 2.12552 -0.00001 0.00038 -0.00011 0.00027 2.12578 A33 2.12416 -0.00004 -0.00005 -0.00008 -0.00012 2.12404 A34 2.08051 0.00001 0.00011 -0.00001 0.00009 2.08061 A35 2.07772 0.00003 -0.00008 0.00011 0.00003 2.07775 A36 2.10200 -0.00000 0.00004 -0.00003 0.00001 2.10201 A37 2.09053 -0.00002 0.00003 -0.00011 -0.00008 2.09045 A38 2.09052 0.00002 -0.00007 0.00014 0.00007 2.09059 A39 2.09586 -0.00001 0.00002 -0.00004 -0.00002 2.09583 A40 2.08816 0.00001 -0.00001 0.00001 0.00001 2.08817 A41 2.09915 0.00001 -0.00001 0.00003 0.00002 2.09917 A42 2.09351 0.00000 -0.00002 0.00002 -0.00000 2.09351 A43 2.09575 0.00001 -0.00003 0.00005 0.00002 2.09577 A44 2.09392 -0.00001 0.00006 -0.00008 -0.00002 2.09390 A45 2.09504 0.00000 0.00001 0.00001 0.00002 2.09506 A46 2.09808 -0.00001 0.00004 -0.00006 -0.00002 2.09806 A47 2.09006 0.00001 -0.00005 0.00005 -0.00000 2.09006 A48 2.10222 -0.00001 0.00004 -0.00007 -0.00003 2.10219 A49 2.08799 0.00000 0.00003 -0.00000 0.00002 2.08802 A50 2.09293 0.00001 -0.00006 0.00007 0.00001 2.09294 A51 2.06261 -0.00002 0.00033 -0.00029 0.00004 2.06264 A52 2.14127 0.00000 -0.00030 0.00022 -0.00008 2.14119 A53 2.07724 0.00002 -0.00000 0.00004 0.00003 2.07728 A54 2.10256 -0.00001 -0.00002 0.00000 -0.00002 2.10254 A55 2.09228 -0.00000 0.00005 -0.00006 -0.00001 2.09227 A56 2.08835 0.00001 -0.00003 0.00006 0.00003 2.08837 A57 2.09688 -0.00001 0.00003 -0.00003 -0.00001 2.09688 A58 2.08737 -0.00001 0.00004 -0.00006 -0.00003 2.08734 A59 2.09893 0.00002 -0.00007 0.00010 0.00003 2.09897 A60 2.09029 0.00001 -0.00001 0.00003 0.00002 2.09031 A61 2.09658 -0.00000 -0.00002 0.00001 -0.00000 2.09657 A62 2.09631 -0.00001 0.00003 -0.00004 -0.00001 2.09629 A63 2.09937 0.00001 -0.00003 0.00003 -0.00000 2.09937 A64 2.09871 -0.00002 0.00008 -0.00011 -0.00004 2.09867 A65 2.08510 0.00001 -0.00005 0.00009 0.00004 2.08514 A66 2.10000 -0.00002 0.00004 -0.00006 -0.00002 2.09998 A67 2.10270 0.00000 -0.00008 0.00007 -0.00001 2.10269 A68 2.08048 0.00001 0.00004 -0.00001 0.00003 2.08051 A69 2.13828 -0.00000 -0.00001 0.00004 0.00003 2.13831 A70 2.06950 0.00000 0.00007 -0.00009 -0.00002 2.06948 A71 2.07417 0.00000 -0.00000 0.00000 0.00000 2.07417 A72 2.09962 -0.00001 0.00003 -0.00005 -0.00001 2.09961 A73 2.10331 0.00001 -0.00004 0.00007 0.00003 2.10334 A74 2.08020 -0.00000 -0.00000 -0.00001 -0.00001 2.08018 A75 2.10124 0.00001 -0.00003 0.00005 0.00002 2.10126 A76 2.08346 0.00002 -0.00006 0.00009 0.00003 2.08349 A77 2.09849 -0.00003 0.00009 -0.00014 -0.00005 2.09844 A78 2.08950 -0.00000 0.00000 -0.00001 -0.00001 2.08949 A79 2.09744 -0.00001 0.00003 -0.00005 -0.00002 2.09743 A80 2.09618 0.00001 -0.00003 0.00006 0.00003 2.09621 A81 2.09618 -0.00001 0.00003 -0.00005 -0.00002 2.09616 A82 2.09891 -0.00000 0.00001 -0.00000 0.00000 2.09892 A83 2.08803 0.00001 -0.00004 0.00005 0.00001 2.08804 A84 2.10523 0.00001 -0.00003 0.00005 0.00002 2.10525 A85 2.08469 -0.00003 0.00010 -0.00015 -0.00005 2.08463 A86 2.09317 0.00002 -0.00006 0.00009 0.00003 2.09320 A87 1.72239 -0.00000 0.00026 -0.00020 0.00006 1.72245 A88 1.60322 0.00003 -0.00005 -0.00006 -0.00011 1.60311 A89 2.40861 -0.00002 -0.00065 -0.00011 -0.00076 2.40784 A90 1.75402 -0.00002 -0.00053 -0.00012 -0.00064 1.75338 A91 1.52760 -0.00002 0.00026 -0.00015 0.00012 1.52772 A92 1.93215 -0.00002 0.00086 -0.00013 0.00074 1.93289 A93 2.58186 -0.00003 0.00073 -0.00018 0.00055 2.58241 A94 1.54827 0.00001 -0.00028 0.00028 -0.00001 1.54825 A95 2.14612 0.00001 0.00047 0.00027 0.00074 2.14686 A96 2.72223 0.00000 0.00013 0.00006 0.00019 2.72242 A97 2.26602 -0.00002 -0.00052 -0.00024 -0.00076 2.26526 A98 1.68819 -0.00001 -0.00028 -0.00013 -0.00041 1.68778 A99 1.62081 0.00001 0.00014 0.00017 0.00032 1.62112 A100 1.64134 -0.00000 -0.00025 0.00013 -0.00012 1.64123 A101 1.83145 0.00000 0.00046 0.00007 0.00054 1.83199 A102 2.46276 0.00001 0.00076 0.00001 0.00077 2.46354 A103 2.71495 -0.00001 -0.00063 0.00016 -0.00047 2.71448 A104 2.06565 -0.00000 -0.00082 0.00020 -0.00062 2.06503 A105 1.09597 -0.00000 0.00002 0.00001 0.00003 1.09600 A106 1.10023 -0.00000 -0.00002 0.00001 -0.00001 1.10022 A107 1.09786 -0.00000 0.00001 -0.00002 -0.00000 1.09786 A108 1.10512 -0.00000 0.00007 -0.00006 0.00002 1.10514 A109 1.09112 -0.00001 0.00004 -0.00005 -0.00000 1.09111 D1 -1.59471 -0.00000 0.00079 -0.00027 0.00052 -1.59419 D2 0.34976 0.00001 -0.00096 0.00009 -0.00086 0.34889 D3 -1.20320 -0.00000 -0.00067 -0.00017 -0.00083 -1.20403 D4 -2.91590 -0.00002 -0.00010 -0.00028 -0.00039 -2.91629 D5 -3.04557 -0.00001 -0.00108 -0.00022 -0.00131 -3.04688 D6 2.61765 -0.00001 -0.00143 -0.00019 -0.00161 2.61604 D7 2.10601 0.00000 -0.00096 -0.00016 -0.00112 2.10490 D8 2.26646 0.00001 0.00031 -0.00003 0.00029 2.26676 D9 1.68198 0.00003 0.00009 0.00048 0.00058 1.68255 D10 -1.28558 -0.00002 -0.00017 -0.00011 -0.00028 -1.28586 D11 1.51667 -0.00000 -0.00001 -0.00044 -0.00046 1.51621 D12 -1.88599 0.00001 0.00025 -0.00009 0.00016 -1.88582 D13 1.05915 -0.00002 0.00040 0.00029 0.00069 1.05984 D14 2.65931 0.00001 0.00030 0.00028 0.00058 2.65989 D15 -1.98360 0.00001 -0.00017 0.00062 0.00045 -1.98315 D16 -1.43122 0.00005 0.00107 0.00134 0.00242 -1.42880 D17 -0.58225 0.00001 -0.00006 0.00070 0.00064 -0.58161 D18 -0.89944 0.00000 -0.00048 0.00049 0.00001 -0.89943 D19 -1.55870 0.00001 -0.00053 0.00049 -0.00004 -1.55874 D20 2.45560 0.00002 0.00084 -0.00024 0.00061 2.45621 D21 -0.72910 0.00002 0.00030 0.00022 0.00052 -0.72858 D22 -1.88572 0.00001 0.00042 0.00015 0.00057 -1.88515 D23 1.21277 0.00001 -0.00013 0.00061 0.00048 1.21325 D24 0.20232 -0.00004 0.00088 -0.00039 0.00049 0.20282 D25 -2.98238 -0.00003 0.00033 0.00007 0.00040 -2.98197 D26 -0.77561 0.00000 0.00030 -0.00092 -0.00062 -0.77623 D27 2.43573 0.00000 -0.00010 -0.00031 -0.00041 2.43532 D28 -2.69286 -0.00002 0.00062 -0.00128 -0.00066 -2.69351 D29 0.51849 -0.00003 0.00022 -0.00067 -0.00045 0.51804 D30 1.44454 -0.00000 0.00020 -0.00068 -0.00047 1.44407 D31 -1.62730 -0.00000 -0.00020 -0.00006 -0.00026 -1.62756 D32 0.02214 0.00001 -0.00049 0.00041 -0.00008 0.02206 D33 3.10963 0.00000 0.00060 -0.00050 0.00011 3.10974 D34 1.90998 -0.00000 -0.00066 0.00070 0.00004 1.91002 D35 -1.28571 -0.00000 0.00043 -0.00020 0.00023 -1.28549 D36 -2.13338 0.00004 -0.00054 0.00046 -0.00008 -2.13345 D37 0.95412 0.00004 0.00055 -0.00044 0.00011 0.95423 D38 2.69453 0.00001 0.00008 0.00021 0.00029 2.69482 D39 0.97276 0.00001 -0.00017 0.00040 0.00023 0.97299 D40 -1.17324 -0.00001 -0.00062 0.00011 -0.00051 -1.17375 D41 -1.81923 -0.00000 -0.00044 0.00008 -0.00036 -1.81959 D42 -2.04647 0.00001 0.00043 -0.00009 0.00035 -2.04612 D43 -0.83375 0.00001 0.00150 0.00001 0.00151 -0.83224 D44 -0.64271 -0.00001 -0.00018 0.00005 -0.00012 -0.64284 D45 0.58344 -0.00000 0.00012 -0.00004 0.00008 0.58352 D46 -1.13833 -0.00000 -0.00013 0.00015 0.00001 -1.13831 D47 2.99885 -0.00002 -0.00058 -0.00014 -0.00072 2.99813 D48 2.35286 -0.00001 -0.00040 -0.00017 -0.00057 2.35230 D49 2.12563 -0.00000 0.00047 -0.00034 0.00014 2.12577 D50 -2.94483 -0.00000 0.00154 -0.00024 0.00129 -2.94354 D51 -2.75380 -0.00002 -0.00014 -0.00020 -0.00033 -2.75413 D52 -1.54174 0.00001 0.00014 0.00014 0.00027 -1.54147 D53 3.01968 0.00001 -0.00012 0.00032 0.00021 3.01989 D54 0.87368 -0.00001 -0.00056 0.00003 -0.00053 0.87315 D55 0.22769 -0.00000 -0.00038 0.00000 -0.00038 0.22731 D56 0.00045 0.00001 0.00049 -0.00017 0.00033 0.00078 D57 1.21317 0.00001 0.00156 -0.00007 0.00148 1.21466 D58 1.40421 -0.00001 -0.00013 -0.00002 -0.00014 1.40406 D59 -0.02414 0.00001 -0.00020 0.00021 0.00001 -0.02413 D60 -3.12712 -0.00001 0.00030 -0.00018 0.00012 -3.12700 D61 -3.13111 0.00001 0.00003 0.00010 0.00013 -3.13097 D62 0.04910 -0.00001 0.00053 -0.00028 0.00024 0.04934 D63 0.01958 -0.00001 0.00026 -0.00026 -0.00000 0.01958 D64 -3.10801 0.00000 -0.00033 0.00004 -0.00028 -3.10829 D65 3.12649 -0.00001 0.00003 -0.00015 -0.00012 3.12637 D66 -0.00109 0.00000 -0.00055 0.00015 -0.00041 -0.00150 D67 1.90725 0.00002 -0.00159 0.00007 -0.00151 1.90574 D68 -1.38067 -0.00002 -0.00062 -0.00040 -0.00102 -1.38169 D69 0.20904 -0.00001 -0.00108 0.00004 -0.00105 0.20799 D70 2.77893 0.00000 0.00010 -0.00006 0.00004 2.77897 D71 -2.77732 -0.00000 0.00006 -0.00006 0.00000 -2.77731 D72 0.01974 -0.00000 0.00007 -0.00008 -0.00002 0.01972 D73 3.08628 -0.00000 0.00009 -0.00005 0.00003 3.08631 D74 3.12279 0.00001 -0.00042 0.00029 -0.00013 3.12266 D75 -0.09386 0.00001 -0.00040 0.00032 -0.00008 -0.09394 D76 0.88026 0.00003 -0.00135 0.00027 -0.00107 0.87919 D77 -2.91665 -0.00004 -0.00192 -0.00079 -0.00271 -2.91936 D78 -0.77418 0.00000 -0.00124 0.00036 -0.00089 -0.77507 D79 2.76528 0.00002 -0.00012 0.00019 0.00007 2.76535 D80 -2.77407 0.00001 -0.00013 0.00017 0.00004 -2.77403 D81 -0.00775 -0.00000 0.00009 -0.00008 0.00002 -0.00774 D82 3.09116 -0.00001 -0.00004 -0.00009 -0.00013 3.09103 D83 -3.07403 0.00000 0.00005 -0.00007 -0.00002 -3.07405 D84 0.02488 -0.00000 -0.00008 -0.00009 -0.00017 0.02471 D85 -0.16086 0.00002 -0.00148 0.00032 -0.00116 -0.16203 D86 1.57142 -0.00000 -0.00097 -0.00008 -0.00105 1.57037 D87 -1.72977 -0.00000 -0.00169 0.00059 -0.00110 -1.73087 D88 -2.76424 0.00002 -0.00022 0.00033 0.00012 -2.76412 D89 2.77335 0.00002 -0.00022 0.00034 0.00011 2.77347 D90 -0.00735 0.00001 -0.00022 0.00021 -0.00001 -0.00736 D91 3.12040 -0.00000 0.00037 -0.00009 0.00027 3.12067 D92 -3.10645 0.00001 -0.00009 0.00023 0.00014 -3.10632 D93 0.02130 0.00000 0.00049 -0.00007 0.00042 0.02171 D94 -1.17558 -0.00000 -0.00108 -0.00004 -0.00112 -1.17670 D95 0.60386 -0.00001 -0.00074 -0.00033 -0.00107 0.60279 D96 2.38074 -0.00001 -0.00247 0.00016 -0.00231 2.37844 D97 2.76265 0.00001 -0.00005 0.00005 -0.00001 2.76264 D98 -2.77179 0.00001 -0.00004 0.00005 0.00001 -2.77178 D99 -2.36255 -0.00001 -0.00180 -0.00034 -0.00215 -2.36470 D100 -0.41849 -0.00002 -0.00055 -0.00055 -0.00110 -0.41959 D101 1.15369 -0.00001 -0.00084 -0.00013 -0.00098 1.15271 D102 2.78107 -0.00000 0.00016 -0.00017 -0.00001 2.78106 D103 -2.76037 0.00000 0.00020 -0.00017 0.00003 -2.76034 D104 3.09970 0.00000 -0.00043 0.00037 -0.00006 3.09964 D105 -0.05934 0.00001 -0.00058 0.00059 0.00001 -0.05932 D106 0.00114 -0.00000 0.00012 -0.00009 0.00003 0.00117 D107 3.12530 0.00000 -0.00004 0.00014 0.00010 3.12540 D108 -3.09675 -0.00000 0.00042 -0.00039 0.00003 -3.09672 D109 0.03546 -0.00001 0.00041 -0.00038 0.00003 0.03550 D110 0.00289 0.00000 -0.00011 0.00005 -0.00006 0.00283 D111 3.13511 -0.00000 -0.00012 0.00006 -0.00006 3.13505 D112 -0.00269 0.00000 -0.00009 0.00012 0.00004 -0.00266 D113 3.13285 0.00000 -0.00013 0.00020 0.00007 3.13293 D114 -3.12685 -0.00000 0.00006 -0.00009 -0.00003 -3.12688 D115 0.00870 -0.00000 0.00002 -0.00002 0.00001 0.00871 D116 0.00022 -0.00000 0.00005 -0.00013 -0.00008 0.00014 D117 3.13847 0.00000 -0.00010 0.00018 0.00008 3.13856 D118 -3.13529 -0.00000 0.00009 -0.00021 -0.00012 -3.13541 D119 0.00296 0.00000 -0.00006 0.00011 0.00005 0.00301 D120 0.00380 0.00000 -0.00005 0.00010 0.00005 0.00386 D121 -3.13971 0.00001 -0.00015 0.00030 0.00015 -3.13956 D122 -3.13445 -0.00000 0.00011 -0.00022 -0.00011 -3.13457 D123 0.00521 0.00000 -0.00000 -0.00001 -0.00001 0.00520 D124 -0.00537 -0.00000 0.00008 -0.00006 0.00002 -0.00536 D125 -3.13756 0.00000 0.00009 -0.00007 0.00002 -3.13754 D126 3.13814 -0.00001 0.00018 -0.00026 -0.00008 3.13805 D127 0.00595 -0.00000 0.00019 -0.00027 -0.00008 0.00587 D128 -3.07747 -0.00001 -0.00026 0.00023 -0.00003 -3.07750 D129 0.06645 -0.00001 -0.00022 0.00018 -0.00004 0.06642 D130 -0.00300 -0.00001 0.00012 -0.00035 -0.00024 -0.00324 D131 3.14092 -0.00000 0.00016 -0.00040 -0.00024 3.14068 D132 3.07157 0.00001 0.00028 -0.00021 0.00006 3.07164 D133 -0.07516 0.00000 0.00043 -0.00046 -0.00004 -0.07519 D134 0.00029 0.00001 -0.00014 0.00042 0.00028 0.00056 D135 3.13674 0.00000 0.00001 0.00017 0.00017 3.13692 D136 0.00643 0.00000 -0.00005 0.00011 0.00006 0.00648 D137 -3.13629 -0.00000 0.00014 -0.00020 -0.00006 -3.13635 D138 -3.13749 -0.00000 -0.00009 0.00016 0.00006 -3.13743 D139 0.00298 -0.00001 0.00010 -0.00015 -0.00005 0.00293 D140 -0.00708 0.00000 0.00001 0.00007 0.00009 -0.00699 D141 3.14039 -0.00000 0.00007 -0.00011 -0.00003 3.14036 D142 3.13564 0.00001 -0.00018 0.00038 0.00020 3.13584 D143 -0.00007 0.00000 -0.00012 0.00020 0.00008 0.00001 D144 0.00437 -0.00000 -0.00004 -0.00001 -0.00005 0.00432 D145 -3.13348 0.00001 -0.00021 0.00027 0.00006 -3.13342 D146 3.14009 0.00000 -0.00010 0.00017 0.00007 3.14016 D147 0.00224 0.00001 -0.00027 0.00045 0.00017 0.00241 D148 -0.00099 -0.00001 0.00010 -0.00024 -0.00014 -0.00112 D149 -3.13751 0.00000 -0.00004 0.00001 -0.00004 -3.13755 D150 3.13689 -0.00001 0.00028 -0.00052 -0.00024 3.13665 D151 0.00036 -0.00000 0.00013 -0.00027 -0.00014 0.00023 D152 3.10545 -0.00000 0.00061 -0.00052 0.00010 3.10555 D153 -0.02501 -0.00001 0.00099 -0.00105 -0.00006 -0.02506 D154 0.01810 -0.00000 -0.00048 0.00039 -0.00009 0.01801 D155 -3.11236 -0.00001 -0.00010 -0.00014 -0.00024 -3.11260 D156 -3.12172 0.00000 -0.00060 0.00052 -0.00008 -3.12180 D157 0.00463 -0.00000 0.00000 -0.00009 -0.00008 0.00455 D158 -0.03221 0.00000 0.00045 -0.00035 0.00010 -0.03211 D159 3.09415 -0.00000 0.00105 -0.00096 0.00009 3.09424 D160 0.00560 0.00000 0.00019 -0.00018 0.00001 0.00561 D161 -3.13463 -0.00000 0.00036 -0.00051 -0.00015 -3.13478 D162 3.13621 0.00001 -0.00019 0.00035 0.00016 3.13637 D163 -0.00403 0.00000 -0.00001 0.00002 0.00000 -0.00403 D164 -0.01561 0.00000 0.00015 -0.00009 0.00006 -0.01555 D165 3.13788 -0.00000 -0.00002 0.00002 -0.00001 3.13788 D166 3.12462 0.00001 -0.00002 0.00024 0.00022 3.12484 D167 -0.00508 0.00001 -0.00020 0.00035 0.00015 -0.00492 D168 0.00156 -0.00000 -0.00019 0.00014 -0.00005 0.00150 D169 -3.12809 0.00000 -0.00046 0.00053 0.00007 -3.12802 D170 3.13126 -0.00000 -0.00001 0.00002 0.00001 3.13127 D171 0.00161 0.00001 -0.00029 0.00042 0.00013 0.00175 D172 0.02258 -0.00000 -0.00012 0.00009 -0.00003 0.02255 D173 -3.10370 0.00001 -0.00073 0.00070 -0.00003 -3.10373 D174 -3.13089 -0.00001 0.00016 -0.00031 -0.00015 -3.13104 D175 0.02601 0.00000 -0.00045 0.00030 -0.00014 0.02587 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005152 0.001800 NO RMS Displacement 0.000880 0.001200 YES Predicted change in Energy=-3.974835D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H20PRhS6 Framework group C1[X(C23H20PRhS6)] Deg. of freedom 147 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 16 0 -1.388499 -0.325256 -1.899830 2 16 0 -2.502933 1.305307 -1.453299 3 16 0 -4.409977 0.649183 -1.013428 4 16 0 -4.466797 0.510512 1.023443 5 16 0 -3.360408 -1.155177 1.518564 6 16 0 -1.418861 -0.565997 1.680487 7 15 0 1.241066 0.372708 0.056437 8 6 0 1.394213 -2.916241 0.045123 9 6 0 0.929681 -2.912958 -1.316911 10 6 0 -0.450735 -3.316362 -1.299575 11 6 0 -0.846963 -3.540659 0.045804 12 6 0 0.299798 -3.285819 0.885677 13 6 0 2.006857 0.547055 1.704990 14 6 0 1.918528 -0.468675 2.670858 15 6 0 2.558740 -0.327977 3.909876 16 6 0 3.294426 0.827256 4.191457 17 6 0 3.391687 1.846959 3.232441 18 6 0 2.750646 1.710435 1.999681 19 6 0 0.582826 2.047100 -0.250165 20 6 0 -0.099956 2.696723 0.798949 21 6 0 -0.689616 3.947091 0.593534 22 6 0 -0.613275 4.563075 -0.662381 23 6 0 0.063079 3.925632 -1.709072 24 6 0 0.658036 2.674404 -1.506898 25 6 0 2.649373 0.142406 -1.092538 26 6 0 3.985671 0.099100 -0.652405 27 6 0 5.024727 -0.122489 -1.567032 28 6 0 4.745815 -0.296046 -2.926101 29 6 0 3.416715 -0.266523 -3.372316 30 6 0 2.376585 -0.062724 -2.462417 31 1 0 2.398001 -2.648328 0.379334 32 1 0 1.522420 -2.686184 -2.200249 33 1 0 -1.103563 -3.366437 -2.170207 34 1 0 -1.843571 -3.812356 0.388436 35 1 0 0.313957 -3.352963 1.972107 36 1 0 1.334243 -1.366237 2.461473 37 1 0 2.474705 -1.122783 4.654948 38 1 0 3.791257 0.938145 5.158685 39 1 0 3.967118 2.750795 3.447291 40 1 0 2.830990 2.505528 1.251503 41 1 0 -0.167726 2.221522 1.781169 42 1 0 -1.211035 4.439950 1.417927 43 1 0 -1.075525 5.540435 -0.823032 44 1 0 0.133996 4.402545 -2.689897 45 1 0 1.184135 2.195137 -2.334036 46 1 0 4.225445 0.227138 0.404994 47 1 0 6.056287 -0.159598 -1.207861 48 1 0 5.558951 -0.465122 -3.636536 49 1 0 3.187727 -0.413839 -4.430762 50 1 0 1.337849 -0.075608 -2.808247 51 45 0 -0.196738 -1.402313 -0.158268 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1335858 0.0910754 0.0863332 Standard basis: def2TZVPP (5D, 7F) There are 1535 symmetry adapted cartesian basis functions of A symmetry. There are 1343 symmetry adapted basis functions of A symmetry. 1343 basis functions, 2095 primitive gaussians, 1535 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 5026.3723706327 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 51. 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= 118828 NPrTT= 347352 LenC2= 97892 LenP2D= 195952. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1343 RedAO= T EigKep= 5.68D-06 NBF= 1343 NBsUse= 1343 1.00D-06 EigRej= -1.00D+00 NBFU= 1343 Defaulting to unpruned grid for atomic number 45. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000414 -0.000044 0.000104 Ang= -0.05 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. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Inv3: Mode=1 IEnd= 47163675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2361. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1847 1047. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2361. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1783 454. Error on total polarization charges = 0.02295 SCF Done: E(RMN15L) = -3728.66377866 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0226 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 118828 NPrTT= 347352 LenC2= 97892 LenP2D= 195952. 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=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000060841 -0.000003793 -0.000028084 2 16 0.000087361 0.000005211 -0.000017435 3 16 -0.000057270 -0.000045426 0.000005217 4 16 -0.000005397 0.000007969 0.000020682 5 16 0.000010213 -0.000012317 0.000008795 6 16 -0.000039544 -0.000031179 -0.000054847 7 15 -0.000089728 0.000045871 0.000036981 8 6 0.000017585 -0.000015343 -0.000015303 9 6 -0.000033686 -0.000062199 -0.000056220 10 6 -0.000078290 -0.000030087 0.000057122 11 6 0.000041184 -0.000014538 0.000022373 12 6 -0.000057999 -0.000065155 -0.000047063 13 6 0.000042074 0.000023182 0.000007017 14 6 -0.000026251 -0.000004243 0.000008636 15 6 0.000015449 -0.000000386 0.000007255 16 6 -0.000002044 -0.000008971 0.000003193 17 6 0.000002721 0.000010269 -0.000006876 18 6 -0.000023543 -0.000006035 -0.000018065 19 6 0.000040580 -0.000042846 -0.000055116 20 6 -0.000017326 0.000002119 0.000030448 21 6 0.000003002 0.000020437 -0.000000275 22 6 0.000000034 -0.000003023 0.000009214 23 6 -0.000009249 -0.000013136 -0.000007739 24 6 -0.000000874 -0.000002900 0.000004000 25 6 -0.000021154 -0.000004716 0.000003262 26 6 -0.000023494 -0.000024639 0.000002133 27 6 -0.000007164 -0.000004093 0.000015569 28 6 0.000020432 -0.000000732 -0.000010934 29 6 -0.000043207 0.000009725 0.000003109 30 6 0.000039409 0.000005513 -0.000051009 31 1 0.000008172 0.000003917 -0.000010456 32 1 0.000012287 0.000036570 0.000010392 33 1 0.000034571 0.000004825 -0.000020707 34 1 0.000001254 0.000013670 -0.000002702 35 1 0.000023481 0.000015980 -0.000000055 36 1 0.000002957 0.000008970 -0.000014104 37 1 0.000006565 0.000002403 -0.000001397 38 1 0.000004564 0.000012084 -0.000005831 39 1 0.000009065 -0.000001684 0.000004031 40 1 -0.000001017 0.000002963 -0.000010267 41 1 0.000010786 -0.000004417 0.000001506 42 1 -0.000006093 -0.000011108 0.000005969 43 1 -0.000005630 -0.000004833 -0.000003101 44 1 -0.000006036 0.000010960 0.000010864 45 1 -0.000004844 0.000003170 0.000000456 46 1 0.000005234 0.000015555 0.000004912 47 1 0.000004253 0.000003660 -0.000021233 48 1 0.000000677 0.000003841 0.000002643 49 1 -0.000000379 -0.000002174 -0.000004111 50 1 -0.000014887 -0.000005742 0.000012916 51 45 0.000192037 0.000156854 0.000164237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192037 RMS 0.000034744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065973 RMS 0.000013764 Search for a local minimum. Step number 9 out of a maximum of 306 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 1 2 3 4 5 6 7 8 9 DE= -2.07D-07 DEPred=-3.97D-07 R= 5.21D-01 Trust test= 5.21D-01 RLast= 8.10D-03 DXMaxT set to 1.50D-01 ITU= 0 1 0 0 1 1 0 -1 0 Eigenvalues --- 0.00148 0.00440 0.00652 0.01003 0.01054 Eigenvalues --- 0.01593 0.01652 0.01777 0.01878 0.01993 Eigenvalues --- 0.02001 0.02027 0.02031 0.02037 0.02043 Eigenvalues --- 0.02060 0.02065 0.02069 0.02077 0.02081 Eigenvalues --- 0.02083 0.02086 0.02088 0.02090 0.02090 Eigenvalues --- 0.02093 0.02096 0.02100 0.02103 0.02130 Eigenvalues --- 0.02177 0.02207 0.02275 0.02515 0.02922 Eigenvalues --- 0.02963 0.03025 0.03295 0.03349 0.03493 Eigenvalues --- 0.03524 0.03588 0.03655 0.03696 0.03727 Eigenvalues --- 0.04258 0.04800 0.05028 0.05148 0.05460 Eigenvalues --- 0.06023 0.06792 0.08551 0.09346 0.10283 Eigenvalues --- 0.10937 0.11244 0.12975 0.13373 0.13764 Eigenvalues --- 0.14937 0.15923 0.15955 0.15996 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16030 Eigenvalues --- 0.16058 0.16176 0.16895 0.18292 0.18580 Eigenvalues --- 0.18988 0.20874 0.21990 0.22000 0.22000 Eigenvalues --- 0.22005 0.22027 0.22074 0.23420 0.23535 Eigenvalues --- 0.23581 0.23952 0.24157 0.24379 0.25033 Eigenvalues --- 0.25446 0.27737 0.28074 0.28562 0.29371 Eigenvalues --- 0.30002 0.30535 0.31167 0.31371 0.31695 Eigenvalues --- 0.32952 0.33775 0.34045 0.34295 0.34383 Eigenvalues --- 0.34466 0.34468 0.34475 0.34477 0.34478 Eigenvalues --- 0.34479 0.34482 0.34491 0.34507 0.34510 Eigenvalues --- 0.34641 0.34744 0.34885 0.34978 0.35012 Eigenvalues --- 0.35089 0.35195 0.35737 0.38461 0.40908 Eigenvalues --- 0.40999 0.41247 0.41302 0.41646 0.42194 Eigenvalues --- 0.44470 0.44544 0.44617 0.44904 0.45059 Eigenvalues --- 0.45119 0.45558 0.45571 0.45698 0.45880 Eigenvalues --- 0.45984 0.46025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.00048947D-06. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.85912 -0.54798 -0.20516 0.03383 -0.39634 RFO-DIIS coefs: 0.19670 0.07481 -0.01498 0.00000 Iteration 1 RMS(Cart)= 0.00134906 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.82644 -0.00004 -0.00001 -0.00011 -0.00012 3.82632 R2 4.47725 0.00003 0.00003 0.00022 0.00025 4.47750 R3 3.90072 0.00007 -0.00005 0.00021 0.00016 3.90088 R4 3.85953 0.00001 0.00010 0.00001 0.00011 3.85964 R5 3.89291 0.00000 -0.00005 0.00003 -0.00002 3.89289 R6 3.84640 -0.00000 0.00004 -0.00002 0.00002 3.84642 R7 4.46153 -0.00003 0.00003 -0.00018 -0.00014 4.46138 R8 3.45079 -0.00000 -0.00015 0.00008 -0.00008 3.45071 R9 3.44888 -0.00004 -0.00017 -0.00006 -0.00023 3.44865 R10 3.46213 -0.00000 -0.00007 0.00005 -0.00003 3.46210 R11 4.33571 -0.00004 -0.00005 -0.00013 -0.00018 4.33553 R12 2.71946 -0.00001 -0.00004 0.00001 -0.00003 2.71943 R13 2.69964 0.00002 0.00003 0.00000 0.00004 2.69968 R14 2.06237 0.00000 0.00005 -0.00001 0.00004 2.06241 R15 4.16789 0.00002 -0.00025 0.00016 -0.00008 4.16781 R16 2.71791 0.00002 0.00019 -0.00002 0.00017 2.71808 R17 2.05542 0.00001 -0.00000 0.00001 0.00001 2.05543 R18 4.18024 0.00001 -0.00023 0.00009 -0.00014 4.18010 R19 2.68404 -0.00002 -0.00011 -0.00002 -0.00013 2.68391 R20 2.05858 -0.00000 -0.00001 -0.00001 -0.00002 2.05856 R21 4.23850 0.00001 -0.00008 0.00019 0.00011 4.23861 R22 2.72893 -0.00004 -0.00000 -0.00008 -0.00008 2.72885 R23 2.05663 -0.00000 -0.00000 -0.00001 -0.00001 2.05662 R24 4.24115 0.00002 0.00013 0.00014 0.00027 4.24142 R25 2.05715 -0.00000 -0.00004 0.00001 -0.00004 2.05711 R26 4.17624 0.00001 0.00009 0.00014 0.00023 4.17647 R27 2.65398 -0.00000 -0.00002 -0.00000 -0.00002 2.65396 R28 2.66814 -0.00002 -0.00004 -0.00002 -0.00006 2.66808 R29 2.64888 0.00001 0.00000 0.00002 0.00002 2.64889 R30 2.06218 -0.00000 0.00003 -0.00005 -0.00002 2.06217 R31 2.64230 0.00000 0.00005 -0.00002 0.00003 2.64232 R32 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R33 2.65166 0.00001 0.00005 -0.00001 0.00003 2.65169 R34 2.06549 -0.00000 -0.00001 -0.00000 -0.00001 2.06548 R35 2.63837 0.00001 0.00002 0.00002 0.00003 2.63840 R36 2.06508 0.00000 0.00000 0.00000 0.00001 2.06509 R37 2.06871 0.00001 0.00003 -0.00001 0.00002 2.06873 R38 2.66501 0.00002 -0.00003 0.00007 0.00004 2.66505 R39 2.65810 -0.00000 0.00001 -0.00001 -0.00001 2.65810 R40 2.64110 -0.00000 0.00001 -0.00000 0.00001 2.64111 R41 2.06592 0.00000 0.00001 0.00000 0.00001 2.06593 R42 2.64736 -0.00001 0.00003 -0.00004 -0.00001 2.64735 R43 2.06526 0.00000 0.00000 0.00000 0.00000 2.06527 R44 2.64518 0.00001 0.00001 0.00001 0.00002 2.64520 R45 2.06553 -0.00000 -0.00001 -0.00000 -0.00001 2.06552 R46 2.64590 0.00001 0.00001 0.00001 0.00002 2.64592 R47 2.06533 -0.00000 -0.00001 -0.00000 -0.00002 2.06532 R48 2.06200 -0.00000 0.00004 -0.00003 0.00001 2.06201 R49 2.65994 -0.00001 -0.00002 -0.00000 -0.00002 2.65992 R50 2.66784 0.00002 0.00000 0.00004 0.00005 2.66788 R51 2.64918 0.00001 -0.00002 0.00002 -0.00000 2.64918 R52 2.06316 0.00001 0.00005 -0.00000 0.00005 2.06321 R53 2.64223 0.00000 0.00005 -0.00002 0.00003 2.64226 R54 2.06534 -0.00000 -0.00001 0.00001 -0.00001 2.06533 R55 2.64999 0.00002 0.00002 0.00002 0.00005 2.65004 R56 2.06534 -0.00000 0.00000 -0.00001 -0.00000 2.06533 R57 2.63975 -0.00002 0.00002 -0.00003 -0.00002 2.63973 R58 2.06529 0.00000 0.00001 0.00000 0.00001 2.06530 R59 2.06900 0.00001 0.00002 0.00002 0.00003 2.06903 A1 2.07238 0.00001 -0.00019 0.00008 -0.00011 2.07228 A2 1.87497 -0.00003 -0.00013 -0.00010 -0.00024 1.87473 A3 1.83362 0.00000 0.00008 -0.00005 0.00003 1.83365 A4 1.85423 -0.00002 -0.00004 -0.00003 -0.00008 1.85416 A5 1.87273 0.00002 0.00008 -0.00005 0.00004 1.87277 A6 1.90633 0.00001 0.00007 0.00001 0.00008 1.90641 A7 1.78782 -0.00004 0.00024 -0.00022 0.00002 1.78783 A8 1.82949 0.00003 -0.00005 0.00002 -0.00003 1.82945 A9 2.00551 0.00002 0.00001 0.00016 0.00017 2.00568 A10 1.86211 0.00002 -0.00017 0.00020 0.00003 1.86214 A11 2.05786 0.00005 -0.00014 0.00028 0.00014 2.05800 A12 1.90263 -0.00006 0.00011 -0.00044 -0.00033 1.90230 A13 1.88618 -0.00001 0.00001 -0.00001 0.00001 1.88619 A14 2.19713 -0.00000 0.00002 -0.00004 -0.00002 2.19711 A15 2.19930 0.00001 -0.00004 0.00005 0.00001 2.19931 A16 2.12139 -0.00001 -0.00021 -0.00002 -0.00023 2.12116 A17 1.87315 -0.00001 -0.00000 -0.00002 -0.00002 1.87313 A18 2.20584 -0.00001 -0.00005 -0.00009 -0.00014 2.20571 A19 2.20348 0.00002 0.00004 0.00012 0.00016 2.20363 A20 2.16578 -0.00001 0.00016 -0.00026 -0.00009 2.16568 A21 1.90018 0.00000 -0.00006 0.00001 -0.00005 1.90013 A22 2.18761 -0.00002 -0.00006 -0.00020 -0.00026 2.18734 A23 2.19272 0.00001 0.00013 0.00019 0.00032 2.19305 A24 2.11037 -0.00001 0.00005 -0.00001 0.00004 2.11042 A25 1.87706 0.00000 0.00009 0.00001 0.00010 1.87717 A26 2.20569 -0.00001 -0.00006 -0.00005 -0.00010 2.20559 A27 2.19956 0.00000 -0.00004 0.00003 -0.00001 2.19955 A28 2.13151 -0.00001 -0.00007 -0.00012 -0.00018 2.13133 A29 1.88789 0.00001 -0.00003 0.00000 -0.00003 1.88786 A30 2.20583 -0.00001 0.00005 -0.00010 -0.00004 2.20578 A31 2.18938 -0.00000 -0.00001 0.00009 0.00008 2.18946 A32 2.12578 -0.00001 0.00046 -0.00011 0.00034 2.12612 A33 2.12404 -0.00001 -0.00019 0.00002 -0.00018 2.12386 A34 2.08061 -0.00001 0.00011 -0.00002 0.00009 2.08070 A35 2.07775 0.00002 0.00008 0.00001 0.00009 2.07784 A36 2.10201 -0.00001 -0.00001 0.00000 -0.00000 2.10201 A37 2.09045 -0.00001 -0.00009 -0.00007 -0.00016 2.09028 A38 2.09059 0.00002 0.00010 0.00007 0.00017 2.09076 A39 2.09583 -0.00001 -0.00004 -0.00002 -0.00005 2.09578 A40 2.08817 0.00000 -0.00000 0.00003 0.00002 2.08819 A41 2.09917 0.00000 0.00004 -0.00001 0.00003 2.09920 A42 2.09351 0.00001 0.00000 0.00002 0.00002 2.09354 A43 2.09577 0.00001 0.00002 0.00003 0.00005 2.09582 A44 2.09390 -0.00001 -0.00002 -0.00005 -0.00007 2.09382 A45 2.09506 -0.00000 0.00003 -0.00000 0.00002 2.09508 A46 2.09806 -0.00001 0.00001 -0.00007 -0.00006 2.09800 A47 2.09006 0.00001 -0.00003 0.00007 0.00004 2.09010 A48 2.10219 -0.00001 -0.00007 -0.00001 -0.00008 2.10211 A49 2.08802 0.00000 0.00005 -0.00001 0.00004 2.08805 A50 2.09294 0.00001 0.00002 0.00002 0.00004 2.09298 A51 2.06264 -0.00006 0.00008 -0.00023 -0.00015 2.06249 A52 2.14119 0.00006 -0.00019 0.00028 0.00009 2.14128 A53 2.07728 0.00000 0.00008 -0.00002 0.00006 2.07734 A54 2.10254 0.00000 -0.00006 0.00005 -0.00001 2.10254 A55 2.09227 -0.00001 -0.00001 -0.00005 -0.00006 2.09220 A56 2.08837 0.00001 0.00007 0.00000 0.00007 2.08844 A57 2.09688 -0.00001 0.00001 -0.00005 -0.00004 2.09684 A58 2.08734 -0.00000 -0.00005 -0.00000 -0.00005 2.08729 A59 2.09897 0.00001 0.00004 0.00005 0.00009 2.09906 A60 2.09031 0.00001 0.00003 0.00001 0.00004 2.09035 A61 2.09657 0.00000 -0.00000 0.00001 0.00001 2.09658 A62 2.09629 -0.00001 -0.00002 -0.00002 -0.00005 2.09625 A63 2.09937 0.00001 -0.00002 0.00004 0.00002 2.09939 A64 2.09867 -0.00002 -0.00003 -0.00008 -0.00011 2.09856 A65 2.08514 0.00001 0.00006 0.00003 0.00009 2.08523 A66 2.09998 -0.00001 -0.00003 -0.00004 -0.00007 2.09991 A67 2.10269 0.00001 -0.00002 0.00005 0.00002 2.10271 A68 2.08051 0.00000 0.00006 -0.00001 0.00005 2.08056 A69 2.13831 -0.00002 0.00000 -0.00008 -0.00008 2.13823 A70 2.06948 0.00002 -0.00001 0.00009 0.00008 2.06956 A71 2.07417 -0.00000 0.00004 -0.00004 0.00000 2.07417 A72 2.09961 -0.00000 -0.00003 0.00000 -0.00003 2.09958 A73 2.10334 0.00000 0.00003 0.00000 0.00004 2.10338 A74 2.08018 0.00000 -0.00000 -0.00001 -0.00001 2.08018 A75 2.10126 0.00001 0.00003 0.00001 0.00004 2.10130 A76 2.08349 0.00001 0.00001 0.00008 0.00010 2.08358 A77 2.09844 -0.00002 -0.00004 -0.00009 -0.00013 2.09830 A78 2.08949 -0.00000 -0.00002 0.00000 -0.00001 2.08947 A79 2.09743 -0.00001 -0.00002 -0.00004 -0.00005 2.09737 A80 2.09621 0.00001 0.00003 0.00003 0.00007 2.09628 A81 2.09616 -0.00001 -0.00001 -0.00002 -0.00003 2.09613 A82 2.09892 -0.00000 0.00001 -0.00002 -0.00001 2.09891 A83 2.08804 0.00001 -0.00001 0.00004 0.00004 2.08808 A84 2.10525 0.00001 -0.00000 0.00004 0.00004 2.10529 A85 2.08463 -0.00002 -0.00004 -0.00009 -0.00013 2.08451 A86 2.09320 0.00001 0.00004 0.00005 0.00009 2.09329 A87 1.72245 0.00000 0.00013 -0.00014 -0.00001 1.72244 A88 1.60311 0.00001 -0.00026 0.00007 -0.00019 1.60293 A89 2.40784 -0.00002 -0.00115 -0.00018 -0.00133 2.40651 A90 1.75338 -0.00002 -0.00095 -0.00019 -0.00113 1.75225 A91 1.52772 -0.00002 0.00028 -0.00022 0.00007 1.52779 A92 1.93289 -0.00002 0.00127 -0.00021 0.00106 1.93395 A93 2.58241 -0.00003 0.00098 -0.00027 0.00071 2.58312 A94 1.54825 0.00001 -0.00010 0.00029 0.00018 1.54843 A95 2.14686 0.00001 0.00110 0.00026 0.00137 2.14822 A96 2.72242 0.00000 0.00028 0.00004 0.00032 2.72274 A97 2.26526 -0.00002 -0.00115 -0.00028 -0.00142 2.26384 A98 1.68778 -0.00001 -0.00062 -0.00014 -0.00076 1.68702 A99 1.62112 0.00001 0.00047 0.00012 0.00060 1.62172 A100 1.64123 0.00001 -0.00021 0.00016 -0.00004 1.64118 A101 1.83199 0.00001 0.00086 0.00008 0.00094 1.83293 A102 2.46354 0.00001 0.00124 0.00003 0.00127 2.46481 A103 2.71448 0.00000 -0.00075 0.00012 -0.00063 2.71385 A104 2.06503 0.00001 -0.00100 0.00016 -0.00084 2.06419 A105 1.09600 -0.00000 0.00008 -0.00006 0.00002 1.09602 A106 1.10022 -0.00000 0.00001 -0.00006 -0.00005 1.10017 A107 1.09786 -0.00000 0.00000 -0.00004 -0.00004 1.09782 A108 1.10514 -0.00001 0.00002 -0.00003 -0.00001 1.10513 A109 1.09111 -0.00001 0.00001 -0.00006 -0.00005 1.09106 D1 -1.59419 -0.00000 0.00040 -0.00027 0.00013 -1.59406 D2 0.34889 0.00002 -0.00073 0.00042 -0.00031 0.34858 D3 -1.20403 0.00001 -0.00059 0.00012 -0.00046 -1.20449 D4 -2.91629 -0.00002 0.00023 -0.00016 0.00006 -2.91623 D5 -3.04688 -0.00000 -0.00134 0.00004 -0.00129 -3.04817 D6 2.61604 -0.00000 -0.00183 0.00009 -0.00174 2.61430 D7 2.10490 0.00001 -0.00106 0.00016 -0.00090 2.10399 D8 2.26676 0.00001 0.00117 0.00022 0.00140 2.26816 D9 1.68255 0.00001 0.00063 -0.00018 0.00044 1.68300 D10 -1.28586 -0.00001 -0.00020 0.00001 -0.00019 -1.28605 D11 1.51621 0.00001 -0.00058 0.00022 -0.00036 1.51585 D12 -1.88582 0.00001 0.00024 -0.00017 0.00007 -1.88575 D13 1.05984 -0.00002 0.00061 -0.00022 0.00039 1.06023 D14 2.65989 -0.00000 0.00033 -0.00010 0.00023 2.66012 D15 -1.98315 0.00001 0.00005 0.00028 0.00032 -1.98283 D16 -1.42880 0.00004 0.00302 0.00097 0.00399 -1.42481 D17 -0.58161 0.00001 0.00038 0.00024 0.00061 -0.58100 D18 -0.89943 0.00000 -0.00059 0.00006 -0.00054 -0.89997 D19 -1.55874 0.00001 -0.00068 0.00007 -0.00060 -1.55934 D20 2.45621 -0.00000 0.00117 -0.00084 0.00033 2.45654 D21 -0.72858 0.00001 0.00114 -0.00070 0.00044 -0.72814 D22 -1.88515 0.00001 0.00105 -0.00069 0.00036 -1.88479 D23 1.21325 0.00002 0.00103 -0.00056 0.00047 1.21372 D24 0.20282 -0.00004 0.00116 -0.00113 0.00002 0.20284 D25 -2.98197 -0.00003 0.00113 -0.00100 0.00014 -2.98184 D26 -0.77623 0.00000 -0.00041 0.00038 -0.00003 -0.77626 D27 2.43532 -0.00000 0.00002 -0.00005 -0.00004 2.43528 D28 -2.69351 -0.00001 -0.00039 0.00038 -0.00001 -2.69352 D29 0.51804 -0.00002 0.00004 -0.00006 -0.00002 0.51802 D30 1.44407 0.00002 -0.00029 0.00060 0.00031 1.44438 D31 -1.62756 0.00002 0.00014 0.00016 0.00030 -1.62727 D32 0.02206 0.00002 0.00001 0.00046 0.00047 0.02253 D33 3.10974 0.00001 0.00073 -0.00025 0.00048 3.11022 D34 1.91002 -0.00001 0.00019 0.00030 0.00048 1.91050 D35 -1.28549 -0.00002 0.00091 -0.00041 0.00050 -1.28499 D36 -2.13345 0.00002 -0.00004 0.00050 0.00046 -2.13299 D37 0.95423 0.00001 0.00068 -0.00021 0.00047 0.95470 D38 2.69482 0.00000 -0.00012 0.00019 0.00007 2.69489 D39 0.97299 0.00000 -0.00025 0.00032 0.00008 0.97306 D40 -1.17375 -0.00001 -0.00134 0.00004 -0.00130 -1.17506 D41 -1.81959 -0.00001 -0.00110 0.00002 -0.00108 -1.82067 D42 -2.04612 -0.00001 0.00000 -0.00006 -0.00006 -2.04618 D43 -0.83224 -0.00000 0.00188 -0.00003 0.00185 -0.83039 D44 -0.64284 -0.00001 -0.00073 0.00003 -0.00070 -0.64353 D45 0.58352 0.00001 -0.00035 0.00013 -0.00022 0.58330 D46 -1.13831 0.00001 -0.00048 0.00026 -0.00022 -1.13853 D47 2.99813 -0.00001 -0.00157 -0.00003 -0.00160 2.99653 D48 2.35230 -0.00000 -0.00133 -0.00005 -0.00137 2.35093 D49 2.12577 -0.00000 -0.00023 -0.00013 -0.00035 2.12542 D50 -2.94354 0.00000 0.00166 -0.00010 0.00156 -2.94198 D51 -2.75413 -0.00001 -0.00096 -0.00004 -0.00099 -2.75513 D52 -1.54147 0.00000 -0.00010 0.00001 -0.00009 -1.54156 D53 3.01989 0.00000 -0.00023 0.00014 -0.00009 3.01980 D54 0.87315 -0.00001 -0.00132 -0.00014 -0.00147 0.87168 D55 0.22731 -0.00001 -0.00108 -0.00016 -0.00124 0.22607 D56 0.00078 -0.00001 0.00002 -0.00025 -0.00022 0.00056 D57 1.21466 -0.00000 0.00190 -0.00021 0.00169 1.21634 D58 1.40406 -0.00001 -0.00071 -0.00015 -0.00086 1.40320 D59 -0.02413 0.00000 0.00011 -0.00008 0.00002 -0.02410 D60 -3.12700 -0.00001 0.00031 -0.00030 0.00001 -3.12699 D61 -3.13097 0.00000 0.00026 -0.00005 0.00020 -3.13077 D62 0.04934 -0.00001 0.00045 -0.00027 0.00019 0.04953 D63 0.01958 -0.00000 -0.00006 0.00005 -0.00002 0.01956 D64 -3.10829 0.00001 -0.00052 0.00014 -0.00038 -3.10867 D65 3.12637 -0.00001 -0.00021 0.00002 -0.00020 3.12617 D66 -0.00150 0.00000 -0.00067 0.00011 -0.00056 -0.00206 D67 1.90574 0.00002 -0.00253 0.00027 -0.00227 1.90347 D68 -1.38169 -0.00002 -0.00151 -0.00045 -0.00195 -1.38364 D69 0.20799 -0.00001 -0.00167 0.00002 -0.00165 0.20634 D70 2.77897 0.00000 0.00007 -0.00003 0.00003 2.77900 D71 -2.77731 -0.00000 0.00002 -0.00005 -0.00003 -2.77734 D72 0.01972 0.00000 -0.00011 0.00009 -0.00002 0.01970 D73 3.08631 -0.00000 0.00000 0.00007 0.00007 3.08638 D74 3.12266 0.00001 -0.00031 0.00030 -0.00001 3.12265 D75 -0.09394 0.00001 -0.00020 0.00027 0.00008 -0.09386 D76 0.87919 0.00002 -0.00181 0.00028 -0.00153 0.87766 D77 -2.91936 -0.00003 -0.00409 -0.00090 -0.00500 -2.92436 D78 -0.77507 0.00001 -0.00145 0.00025 -0.00121 -0.77628 D79 2.76535 0.00001 0.00007 0.00013 0.00020 2.76555 D80 -2.77403 0.00000 0.00004 0.00010 0.00014 -2.77389 D81 -0.00774 -0.00000 0.00007 -0.00006 0.00001 -0.00773 D82 3.09103 -0.00001 -0.00014 -0.00015 -0.00029 3.09074 D83 -3.07405 0.00000 -0.00003 -0.00002 -0.00005 -3.07410 D84 0.02471 -0.00000 -0.00024 -0.00011 -0.00035 0.02436 D85 -0.16203 0.00001 -0.00194 0.00023 -0.00170 -0.16373 D86 1.57037 -0.00000 -0.00165 -0.00015 -0.00180 1.56857 D87 -1.73087 0.00001 -0.00182 0.00039 -0.00143 -1.73230 D88 -2.76412 0.00002 0.00012 0.00021 0.00033 -2.76379 D89 2.77347 0.00001 0.00012 0.00021 0.00033 2.77380 D90 -0.00736 0.00000 -0.00000 0.00001 0.00000 -0.00736 D91 3.12067 -0.00000 0.00045 -0.00008 0.00037 3.12104 D92 -3.10632 0.00001 0.00020 0.00010 0.00031 -3.10601 D93 0.02171 0.00000 0.00066 0.00001 0.00067 0.02238 D94 -1.17670 -0.00001 -0.00176 -0.00007 -0.00183 -1.17853 D95 0.60279 -0.00001 -0.00162 -0.00032 -0.00194 0.60085 D96 2.37844 -0.00000 -0.00371 0.00013 -0.00358 2.37486 D97 2.76264 0.00001 -0.00003 0.00006 0.00003 2.76267 D98 -2.77178 0.00001 -0.00000 0.00006 0.00006 -2.77172 D99 -2.36470 -0.00001 -0.00336 -0.00026 -0.00362 -2.36831 D100 -0.41959 -0.00002 -0.00162 -0.00051 -0.00212 -0.42171 D101 1.15271 -0.00000 -0.00153 -0.00011 -0.00164 1.15107 D102 2.78106 -0.00000 0.00002 -0.00011 -0.00009 2.78097 D103 -2.76034 0.00000 0.00009 -0.00012 -0.00003 -2.76037 D104 3.09964 0.00000 0.00027 -0.00019 0.00007 3.09971 D105 -0.05932 0.00000 0.00014 0.00002 0.00016 -0.05916 D106 0.00117 -0.00000 0.00029 -0.00033 -0.00004 0.00114 D107 3.12540 -0.00000 0.00017 -0.00012 0.00005 3.12545 D108 -3.09672 -0.00000 -0.00030 0.00021 -0.00009 -3.09681 D109 0.03550 -0.00001 0.00007 -0.00019 -0.00012 0.03537 D110 0.00283 0.00000 -0.00033 0.00034 0.00001 0.00284 D111 3.13505 0.00000 0.00004 -0.00006 -0.00002 3.13503 D112 -0.00266 0.00000 -0.00013 0.00021 0.00009 -0.00257 D113 3.13293 0.00000 0.00006 0.00003 0.00010 3.13303 D114 -3.12688 0.00000 -0.00000 0.00001 0.00000 -3.12687 D115 0.00871 -0.00000 0.00019 -0.00017 0.00001 0.00872 D116 0.00014 -0.00000 -0.00000 -0.00011 -0.00011 0.00003 D117 3.13856 -0.00000 0.00036 -0.00029 0.00007 3.13863 D118 -3.13541 0.00000 -0.00019 0.00007 -0.00012 -3.13553 D119 0.00301 0.00000 0.00017 -0.00011 0.00006 0.00307 D120 0.00386 0.00000 -0.00003 0.00012 0.00008 0.00394 D121 -3.13956 0.00000 0.00015 0.00007 0.00022 -3.13934 D122 -3.13457 0.00000 -0.00040 0.00030 -0.00010 -3.13466 D123 0.00520 0.00000 -0.00021 0.00025 0.00004 0.00524 D124 -0.00536 -0.00000 0.00020 -0.00024 -0.00003 -0.00539 D125 -3.13754 0.00000 -0.00016 0.00016 -0.00000 -3.13755 D126 3.13805 -0.00000 0.00002 -0.00019 -0.00017 3.13789 D127 0.00587 -0.00000 -0.00035 0.00021 -0.00014 0.00573 D128 -3.07750 -0.00001 0.00016 -0.00037 -0.00021 -3.07772 D129 0.06642 -0.00000 0.00016 -0.00022 -0.00005 0.06637 D130 -0.00324 0.00000 -0.00026 0.00006 -0.00020 -0.00344 D131 3.14068 0.00001 -0.00025 0.00022 -0.00004 3.14064 D132 3.07164 0.00000 -0.00015 0.00032 0.00018 3.07181 D133 -0.07519 0.00000 -0.00016 0.00022 0.00006 -0.07513 D134 0.00056 -0.00000 0.00028 -0.00011 0.00017 0.00073 D135 3.13692 -0.00000 0.00026 -0.00021 0.00005 3.13697 D136 0.00648 -0.00000 0.00011 -0.00001 0.00010 0.00659 D137 -3.13635 -0.00000 -0.00010 -0.00003 -0.00013 -3.13647 D138 -3.13743 -0.00000 0.00010 -0.00016 -0.00006 -3.13749 D139 0.00293 -0.00001 -0.00011 -0.00019 -0.00029 0.00264 D140 -0.00699 -0.00000 0.00003 -0.00000 0.00002 -0.00697 D141 3.14036 -0.00000 -0.00005 -0.00002 -0.00007 3.14029 D142 3.13584 0.00000 0.00024 0.00002 0.00026 3.13610 D143 0.00001 0.00000 0.00016 -0.00000 0.00016 0.00017 D144 0.00432 0.00000 -0.00001 -0.00004 -0.00005 0.00427 D145 -3.13342 0.00000 0.00016 0.00009 0.00025 -3.13317 D146 3.14016 0.00000 0.00007 -0.00002 0.00005 3.14020 D147 0.00241 0.00000 0.00024 0.00011 0.00035 0.00276 D148 -0.00112 0.00000 -0.00014 0.00010 -0.00005 -0.00117 D149 -3.13755 0.00000 -0.00013 0.00020 0.00007 -3.13748 D150 3.13665 -0.00000 -0.00032 -0.00003 -0.00035 3.13630 D151 0.00023 -0.00000 -0.00030 0.00007 -0.00023 -0.00001 D152 3.10555 -0.00001 0.00036 -0.00050 -0.00014 3.10540 D153 -0.02506 -0.00001 0.00003 -0.00047 -0.00044 -0.02550 D154 0.01801 -0.00000 -0.00036 0.00021 -0.00016 0.01785 D155 -3.11260 -0.00000 -0.00069 0.00024 -0.00045 -3.11305 D156 -3.12180 0.00001 -0.00031 0.00044 0.00013 -3.12167 D157 0.00455 0.00000 -0.00021 0.00025 0.00003 0.00458 D158 -0.03211 -0.00000 0.00038 -0.00024 0.00014 -0.03197 D159 3.09424 -0.00001 0.00048 -0.00044 0.00004 3.09428 D160 0.00561 0.00000 0.00010 -0.00005 0.00005 0.00567 D161 -3.13478 -0.00000 -0.00032 0.00009 -0.00023 -3.13501 D162 3.13637 0.00000 0.00043 -0.00008 0.00034 3.13671 D163 -0.00403 0.00000 0.00001 0.00006 0.00007 -0.00396 D164 -0.01555 -0.00000 0.00015 -0.00007 0.00007 -0.01548 D165 3.13788 -0.00000 -0.00012 0.00009 -0.00003 3.13784 D166 3.12484 0.00000 0.00057 -0.00022 0.00035 3.12519 D167 -0.00492 0.00000 0.00030 -0.00006 0.00025 -0.00468 D168 0.00150 -0.00000 -0.00013 0.00004 -0.00009 0.00142 D169 -3.12802 0.00000 0.00003 0.00010 0.00012 -3.12789 D170 3.13127 -0.00000 0.00014 -0.00012 0.00001 3.13129 D171 0.00175 0.00000 0.00029 -0.00006 0.00023 0.00198 D172 0.02255 0.00000 -0.00014 0.00012 -0.00002 0.02253 D173 -3.10373 0.00001 -0.00024 0.00032 0.00008 -3.10365 D174 -3.13104 -0.00000 -0.00029 0.00006 -0.00023 -3.13127 D175 0.02587 0.00000 -0.00039 0.00026 -0.00013 0.02574 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.009599 0.001800 NO RMS Displacement 0.001349 0.001200 NO Predicted change in Energy=-4.579862D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H20PRhS6 Framework group C1[X(C23H20PRhS6)] Deg. of freedom 147 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 16 0 -1.388309 -0.325321 -1.899603 2 16 0 -2.502900 1.305167 -1.453487 3 16 0 -4.409879 0.648464 -1.013802 4 16 0 -4.467279 0.510792 1.023179 5 16 0 -3.360654 -1.154427 1.519308 6 16 0 -1.419150 -0.564946 1.680809 7 15 0 1.241087 0.372809 0.056360 8 6 0 1.394273 -2.915964 0.043776 9 6 0 0.926759 -2.913740 -1.317222 10 6 0 -0.453716 -3.317106 -1.296503 11 6 0 -0.846870 -3.540313 0.049885 12 6 0 0.301691 -3.284870 0.887040 13 6 0 2.007131 0.548085 1.704652 14 6 0 1.918759 -0.467195 2.670973 15 6 0 2.559027 -0.325979 3.909914 16 6 0 3.294708 0.829414 4.190920 17 6 0 3.392009 1.848650 3.231387 18 6 0 2.750932 1.711584 1.998687 19 6 0 0.583443 2.047091 -0.251395 20 6 0 -0.098991 2.697570 0.797445 21 6 0 -0.688086 3.948107 0.591420 22 6 0 -0.611610 4.563308 -0.664866 23 6 0 0.064268 3.924940 -1.711316 24 6 0 0.658701 2.673547 -1.508545 25 6 0 2.649191 0.141111 -1.092561 26 6 0 3.985430 0.097090 -0.652353 27 6 0 5.024342 -0.125726 -1.566845 28 6 0 4.745382 -0.299748 -2.925863 29 6 0 3.416309 -0.269368 -3.372179 30 6 0 2.376325 -0.064366 -2.462399 31 1 0 2.398776 -2.647646 0.375574 32 1 0 1.517685 -2.687650 -2.201956 33 1 0 -1.108236 -3.367819 -2.165816 34 1 0 -1.842796 -3.811459 0.394913 35 1 0 0.318380 -3.351470 1.973449 36 1 0 1.334431 -1.364772 2.461820 37 1 0 2.475048 -1.120467 4.655329 38 1 0 3.791672 0.940781 5.158020 39 1 0 3.967623 2.752480 3.445787 40 1 0 2.831293 2.506299 1.250094 41 1 0 -0.166753 2.222912 1.779933 42 1 0 -1.209324 4.441532 1.415591 43 1 0 -1.073460 5.540762 -0.826061 44 1 0 0.135404 4.401468 -2.692301 45 1 0 1.184494 2.193562 -2.335467 46 1 0 4.225316 0.225792 0.404965 47 1 0 6.055918 -0.163187 -1.207765 48 1 0 5.558477 -0.469745 -3.636122 49 1 0 3.187259 -0.417152 -4.430550 50 1 0 1.337537 -0.076633 -2.808151 51 45 0 -0.196906 -1.402047 -0.157411 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1335861 0.0910758 0.0863316 Standard basis: def2TZVPP (5D, 7F) There are 1535 symmetry adapted cartesian basis functions of A symmetry. There are 1343 symmetry adapted basis functions of A symmetry. 1343 basis functions, 2095 primitive gaussians, 1535 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 5026.3596594848 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 51. 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= 118828 NPrTT= 347352 LenC2= 97893 LenP2D= 195958. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1343 RedAO= T EigKep= 5.68D-06 NBF= 1343 NBsUse= 1343 1.00D-06 EigRej= -1.00D+00 NBFU= 1343 Defaulting to unpruned grid for atomic number 45. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000284 -0.000036 0.000090 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Inv3: Mode=1 IEnd= 47187468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1382 118. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2015 230. Error on total polarization charges = 0.02295 SCF Done: E(RMN15L) = -3728.66377920 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0226 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 118828 NPrTT= 347352 LenC2= 97893 LenP2D= 195958. 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=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000036016 -0.000014846 -0.000015514 2 16 0.000060805 -0.000005901 -0.000009331 3 16 -0.000055296 -0.000018665 0.000023833 4 16 0.000003132 0.000003890 -0.000008210 5 16 0.000014250 -0.000013308 0.000007306 6 16 -0.000024920 -0.000013629 -0.000030839 7 15 -0.000061670 0.000006201 0.000010473 8 6 0.000015997 -0.000016554 -0.000033571 9 6 -0.000005788 -0.000048674 -0.000015796 10 6 -0.000035021 -0.000021235 0.000025537 11 6 0.000024540 -0.000021818 -0.000011184 12 6 -0.000034229 -0.000048014 -0.000027232 13 6 0.000014271 0.000014296 0.000007590 14 6 -0.000012084 -0.000001294 0.000007798 15 6 0.000012350 0.000008744 -0.000000151 16 6 0.000004019 -0.000012705 -0.000015460 17 6 0.000004717 0.000001276 -0.000009603 18 6 0.000003084 0.000006572 -0.000003809 19 6 0.000006926 -0.000020564 -0.000043544 20 6 -0.000003866 0.000006186 0.000010472 21 6 -0.000013668 -0.000003400 0.000001228 22 6 -0.000005584 -0.000007710 0.000004946 23 6 0.000003552 -0.000004741 0.000008970 24 6 -0.000000863 0.000018514 0.000009551 25 6 -0.000011231 0.000014298 -0.000020131 26 6 -0.000005831 -0.000008262 0.000008792 27 6 0.000000898 0.000009315 -0.000013832 28 6 -0.000000222 0.000006480 0.000005373 29 6 -0.000018414 -0.000011043 0.000007922 30 6 0.000013967 -0.000012334 -0.000020078 31 1 -0.000001168 -0.000004295 -0.000004056 32 1 0.000000494 0.000033053 0.000002075 33 1 0.000011349 -0.000001320 -0.000004917 34 1 -0.000000587 0.000009415 0.000000920 35 1 0.000011073 0.000011613 0.000005633 36 1 0.000008186 0.000007658 -0.000002351 37 1 0.000005743 0.000004205 0.000000901 38 1 0.000000234 0.000008419 0.000000024 39 1 0.000001005 0.000001279 0.000002729 40 1 0.000000884 -0.000004171 -0.000001887 41 1 -0.000000179 -0.000000523 0.000001175 42 1 0.000000495 -0.000001111 0.000001545 43 1 -0.000003640 0.000000019 -0.000000770 44 1 -0.000012071 -0.000000862 -0.000002104 45 1 -0.000009470 0.000011646 0.000007780 46 1 -0.000002005 0.000000856 -0.000005600 47 1 0.000002481 -0.000004223 -0.000007366 48 1 -0.000003134 0.000001956 -0.000002401 49 1 -0.000001500 0.000008275 -0.000002654 50 1 0.000003569 -0.000009841 0.000003405 51 45 0.000130433 0.000136879 0.000146412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146412 RMS 0.000024946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062278 RMS 0.000010394 Search for a local minimum. Step number 10 out of a maximum of 306 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 1 2 3 4 5 6 7 8 9 10 DE= -5.43D-07 DEPred=-4.58D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.25D-02 DXMaxT set to 1.50D-01 ITU= 0 0 1 0 0 1 1 0 -1 0 Eigenvalues --- 0.00166 0.00439 0.00661 0.00878 0.01033 Eigenvalues --- 0.01554 0.01601 0.01776 0.01888 0.01939 Eigenvalues --- 0.02002 0.02005 0.02027 0.02037 0.02044 Eigenvalues --- 0.02059 0.02066 0.02068 0.02078 0.02080 Eigenvalues --- 0.02083 0.02086 0.02088 0.02090 0.02091 Eigenvalues --- 0.02094 0.02097 0.02100 0.02103 0.02139 Eigenvalues --- 0.02174 0.02209 0.02368 0.02565 0.02906 Eigenvalues --- 0.02968 0.03013 0.03281 0.03372 0.03473 Eigenvalues --- 0.03530 0.03569 0.03631 0.03696 0.03733 Eigenvalues --- 0.04255 0.04702 0.05029 0.05095 0.05612 Eigenvalues --- 0.06006 0.06776 0.08536 0.09331 0.10304 Eigenvalues --- 0.10885 0.11249 0.12776 0.13279 0.13789 Eigenvalues --- 0.14972 0.15870 0.15977 0.15996 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16027 0.16028 Eigenvalues --- 0.16106 0.16180 0.16983 0.18336 0.18556 Eigenvalues --- 0.19014 0.20692 0.21976 0.22000 0.22000 Eigenvalues --- 0.22008 0.22038 0.22064 0.23355 0.23561 Eigenvalues --- 0.23570 0.23951 0.24125 0.24402 0.25307 Eigenvalues --- 0.25557 0.27664 0.28116 0.28675 0.29428 Eigenvalues --- 0.30081 0.30534 0.31095 0.31627 0.31748 Eigenvalues --- 0.32574 0.33687 0.34002 0.34298 0.34428 Eigenvalues --- 0.34466 0.34470 0.34476 0.34477 0.34478 Eigenvalues --- 0.34479 0.34490 0.34495 0.34507 0.34546 Eigenvalues --- 0.34649 0.34782 0.34886 0.34982 0.35011 Eigenvalues --- 0.35128 0.35428 0.35754 0.37436 0.40904 Eigenvalues --- 0.41000 0.41257 0.41422 0.41695 0.42079 Eigenvalues --- 0.44427 0.44523 0.44618 0.44931 0.45062 Eigenvalues --- 0.45180 0.45565 0.45570 0.45756 0.45895 Eigenvalues --- 0.45943 0.46160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.23616126D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.78048 -0.77967 0.16351 -0.48556 0.38718 RFO-DIIS coefs: -0.10115 0.03337 0.02514 -0.02331 0.00000 Iteration 1 RMS(Cart)= 0.00115809 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.82632 -0.00002 -0.00014 -0.00002 -0.00015 3.82617 R2 4.47750 0.00002 0.00021 0.00001 0.00022 4.47772 R3 3.90088 0.00005 0.00023 0.00007 0.00030 3.90117 R4 3.85964 -0.00001 0.00008 -0.00007 0.00001 3.85965 R5 3.89289 0.00001 0.00001 0.00002 0.00003 3.89292 R6 3.84642 -0.00000 0.00000 -0.00002 -0.00002 3.84640 R7 4.46138 -0.00002 -0.00019 -0.00006 -0.00025 4.46113 R8 3.45071 0.00001 -0.00006 0.00002 -0.00003 3.45068 R9 3.44865 0.00001 -0.00024 0.00012 -0.00012 3.44853 R10 3.46210 0.00001 -0.00003 0.00006 0.00004 3.46214 R11 4.33553 -0.00003 -0.00038 0.00004 -0.00034 4.33519 R12 2.71943 -0.00002 0.00001 -0.00003 -0.00002 2.71940 R13 2.69968 0.00002 0.00003 0.00001 0.00003 2.69971 R14 2.06241 -0.00001 0.00003 -0.00002 0.00001 2.06241 R15 4.16781 0.00002 -0.00001 0.00012 0.00011 4.16792 R16 2.71808 0.00001 0.00007 0.00000 0.00007 2.71816 R17 2.05543 0.00001 0.00001 0.00000 0.00001 2.05544 R18 4.18010 0.00001 0.00006 0.00005 0.00012 4.18022 R19 2.68391 -0.00002 -0.00005 -0.00004 -0.00010 2.68381 R20 2.05856 -0.00000 -0.00001 0.00000 -0.00001 2.05856 R21 4.23861 0.00001 0.00012 0.00013 0.00025 4.23885 R22 2.72885 -0.00002 -0.00008 0.00001 -0.00008 2.72878 R23 2.05662 0.00000 -0.00001 0.00001 -0.00000 2.05661 R24 4.24142 0.00002 0.00016 0.00015 0.00031 4.24173 R25 2.05711 0.00000 -0.00002 0.00002 -0.00001 2.05710 R26 4.17647 0.00002 0.00021 0.00005 0.00027 4.17673 R27 2.65396 0.00000 -0.00001 0.00001 -0.00001 2.65395 R28 2.66808 -0.00000 -0.00007 0.00002 -0.00004 2.66804 R29 2.64889 -0.00000 0.00003 -0.00002 0.00001 2.64890 R30 2.06217 -0.00001 0.00000 0.00000 0.00001 2.06217 R31 2.64232 -0.00001 0.00002 -0.00003 -0.00001 2.64231 R32 2.06483 -0.00000 -0.00000 0.00000 -0.00000 2.06483 R33 2.65169 -0.00000 0.00004 -0.00001 0.00003 2.65172 R34 2.06548 0.00000 -0.00001 0.00001 -0.00000 2.06548 R35 2.63840 -0.00000 0.00003 -0.00003 0.00000 2.63840 R36 2.06509 -0.00000 0.00001 -0.00000 0.00000 2.06509 R37 2.06873 -0.00000 0.00003 -0.00002 0.00001 2.06874 R38 2.66505 0.00002 0.00005 0.00000 0.00006 2.66511 R39 2.65810 -0.00000 -0.00001 -0.00001 -0.00002 2.65808 R40 2.64111 -0.00000 0.00000 -0.00000 -0.00000 2.64110 R41 2.06593 -0.00000 0.00001 -0.00001 0.00001 2.06593 R42 2.64735 -0.00001 -0.00000 -0.00001 -0.00001 2.64734 R43 2.06527 -0.00000 0.00000 -0.00001 -0.00000 2.06527 R44 2.64520 -0.00000 0.00001 -0.00001 -0.00000 2.64520 R45 2.06552 0.00000 -0.00001 0.00001 0.00000 2.06552 R46 2.64592 -0.00000 0.00002 -0.00002 -0.00000 2.64592 R47 2.06532 0.00000 -0.00002 0.00002 -0.00000 2.06531 R48 2.06201 -0.00001 0.00000 -0.00001 -0.00001 2.06199 R49 2.65992 0.00000 -0.00002 0.00002 -0.00000 2.65992 R50 2.66788 0.00001 0.00006 -0.00002 0.00004 2.66792 R51 2.64918 0.00000 0.00001 0.00000 0.00001 2.64919 R52 2.06321 -0.00000 0.00004 -0.00003 0.00001 2.06322 R53 2.64226 -0.00001 0.00003 -0.00004 -0.00001 2.64226 R54 2.06533 0.00000 -0.00001 0.00001 0.00000 2.06534 R55 2.65004 0.00000 0.00006 -0.00002 0.00003 2.65007 R56 2.06533 -0.00000 -0.00001 0.00000 -0.00000 2.06533 R57 2.63973 -0.00001 -0.00003 -0.00001 -0.00004 2.63969 R58 2.06530 -0.00000 0.00001 -0.00001 0.00000 2.06530 R59 2.06903 -0.00001 0.00004 -0.00003 0.00000 2.06904 A1 2.07228 -0.00000 -0.00014 0.00008 -0.00007 2.07221 A2 1.87473 0.00001 -0.00032 0.00019 -0.00013 1.87460 A3 1.83365 -0.00001 0.00005 -0.00008 -0.00003 1.83362 A4 1.85416 0.00000 -0.00009 0.00007 -0.00003 1.85413 A5 1.87277 0.00000 -0.00001 -0.00001 -0.00002 1.87275 A6 1.90641 0.00000 0.00013 -0.00009 0.00004 1.90645 A7 1.78783 -0.00003 0.00004 -0.00008 -0.00004 1.78779 A8 1.82945 0.00000 0.00006 -0.00015 -0.00009 1.82937 A9 2.00568 0.00003 0.00013 -0.00001 0.00012 2.00580 A10 1.86214 0.00003 0.00014 0.00007 0.00020 1.86235 A11 2.05800 0.00001 0.00002 0.00021 0.00023 2.05823 A12 1.90230 -0.00004 -0.00036 -0.00007 -0.00043 1.90187 A13 1.88619 -0.00000 -0.00002 0.00001 -0.00001 1.88618 A14 2.19711 -0.00000 -0.00004 0.00004 -0.00000 2.19711 A15 2.19931 0.00001 0.00006 -0.00005 0.00001 2.19932 A16 2.12116 -0.00000 -0.00013 0.00001 -0.00013 2.12104 A17 1.87313 -0.00000 -0.00001 -0.00000 -0.00001 1.87312 A18 2.20571 -0.00000 -0.00016 0.00004 -0.00012 2.20559 A19 2.20363 0.00001 0.00017 -0.00003 0.00014 2.20377 A20 2.16568 -0.00001 -0.00018 -0.00015 -0.00034 2.16535 A21 1.90013 0.00001 -0.00002 -0.00000 -0.00003 1.90010 A22 2.18734 -0.00001 -0.00029 0.00007 -0.00022 2.18712 A23 2.19305 -0.00000 0.00032 -0.00007 0.00025 2.19330 A24 2.11042 -0.00001 0.00001 -0.00001 -0.00000 2.11042 A25 1.87717 0.00000 0.00004 0.00002 0.00007 1.87723 A26 2.20559 -0.00000 -0.00008 -0.00002 -0.00010 2.20549 A27 2.19955 0.00000 0.00003 -0.00001 0.00002 2.19957 A28 2.13133 -0.00001 -0.00017 -0.00006 -0.00022 2.13111 A29 1.88786 0.00000 0.00001 -0.00003 -0.00002 1.88784 A30 2.20578 -0.00000 -0.00013 0.00003 -0.00010 2.20568 A31 2.18946 -0.00000 0.00011 0.00000 0.00012 2.18958 A32 2.12612 -0.00001 0.00008 -0.00005 0.00003 2.12615 A33 2.12386 0.00000 -0.00013 0.00002 -0.00011 2.12375 A34 2.08070 -0.00001 0.00004 -0.00002 0.00001 2.08071 A35 2.07784 0.00000 0.00010 -0.00000 0.00010 2.07794 A36 2.10201 -0.00000 -0.00002 -0.00001 -0.00003 2.10198 A37 2.09028 -0.00000 -0.00014 0.00004 -0.00009 2.09019 A38 2.09076 0.00001 0.00016 -0.00003 0.00013 2.09089 A39 2.09578 -0.00000 -0.00005 0.00001 -0.00004 2.09574 A40 2.08819 0.00000 0.00002 0.00001 0.00003 2.08822 A41 2.09920 -0.00000 0.00003 -0.00002 0.00001 2.09921 A42 2.09354 0.00001 0.00003 0.00002 0.00004 2.09358 A43 2.09582 -0.00000 0.00005 -0.00003 0.00003 2.09585 A44 2.09382 -0.00001 -0.00008 0.00001 -0.00007 2.09375 A45 2.09508 -0.00000 0.00001 -0.00001 0.00000 2.09509 A46 2.09800 -0.00001 -0.00006 0.00000 -0.00006 2.09794 A47 2.09010 0.00001 0.00005 0.00001 0.00006 2.09016 A48 2.10211 -0.00000 -0.00007 0.00000 -0.00007 2.10204 A49 2.08805 -0.00000 0.00002 -0.00001 0.00001 2.08806 A50 2.09298 0.00000 0.00006 0.00001 0.00006 2.09304 A51 2.06249 -0.00005 -0.00023 -0.00002 -0.00025 2.06224 A52 2.14128 0.00006 0.00016 0.00010 0.00026 2.14154 A53 2.07734 -0.00001 0.00005 -0.00005 0.00000 2.07734 A54 2.10254 0.00001 -0.00000 0.00002 0.00002 2.10256 A55 2.09220 -0.00000 -0.00006 0.00002 -0.00004 2.09216 A56 2.08844 -0.00001 0.00006 -0.00004 0.00002 2.08846 A57 2.09684 -0.00000 -0.00004 0.00000 -0.00004 2.09680 A58 2.08729 0.00000 -0.00006 0.00003 -0.00002 2.08727 A59 2.09906 0.00000 0.00010 -0.00004 0.00006 2.09912 A60 2.09035 -0.00000 0.00004 -0.00002 0.00002 2.09036 A61 2.09658 0.00000 0.00001 0.00002 0.00003 2.09661 A62 2.09625 -0.00000 -0.00005 0.00000 -0.00005 2.09620 A63 2.09939 0.00001 0.00003 0.00000 0.00003 2.09942 A64 2.09856 -0.00001 -0.00012 0.00004 -0.00008 2.09848 A65 2.08523 -0.00000 0.00009 -0.00004 0.00006 2.08529 A66 2.09991 0.00000 -0.00007 0.00004 -0.00003 2.09988 A67 2.10271 0.00000 0.00004 -0.00001 0.00003 2.10274 A68 2.08056 -0.00001 0.00002 -0.00002 0.00000 2.08056 A69 2.13823 -0.00003 -0.00006 -0.00008 -0.00014 2.13809 A70 2.06956 0.00003 0.00005 0.00007 0.00013 2.06969 A71 2.07417 -0.00001 -0.00001 -0.00001 -0.00002 2.07415 A72 2.09958 0.00000 -0.00003 0.00003 -0.00000 2.09958 A73 2.10338 -0.00000 0.00004 -0.00003 0.00001 2.10339 A74 2.08018 0.00000 -0.00001 -0.00000 -0.00001 2.08016 A75 2.10130 -0.00000 0.00004 -0.00003 0.00001 2.10131 A76 2.08358 0.00001 0.00010 -0.00002 0.00008 2.08366 A77 2.09830 -0.00000 -0.00014 0.00005 -0.00009 2.09821 A78 2.08947 0.00000 -0.00002 0.00001 -0.00000 2.08947 A79 2.09737 -0.00000 -0.00005 0.00001 -0.00004 2.09733 A80 2.09628 0.00000 0.00007 -0.00003 0.00004 2.09632 A81 2.09613 0.00000 -0.00004 0.00003 -0.00001 2.09612 A82 2.09891 -0.00000 -0.00001 -0.00001 -0.00002 2.09890 A83 2.08808 0.00000 0.00004 -0.00002 0.00003 2.08811 A84 2.10529 0.00000 0.00004 -0.00002 0.00002 2.10531 A85 2.08451 -0.00000 -0.00014 0.00006 -0.00007 2.08443 A86 2.09329 -0.00000 0.00009 -0.00004 0.00005 2.09333 A87 1.72244 0.00000 -0.00016 -0.00007 -0.00023 1.72221 A88 1.60293 0.00000 -0.00012 0.00007 -0.00004 1.60288 A89 2.40651 -0.00002 -0.00069 -0.00009 -0.00077 2.40574 A90 1.75225 -0.00001 -0.00059 -0.00009 -0.00068 1.75157 A91 1.52779 -0.00001 -0.00005 -0.00014 -0.00020 1.52759 A92 1.93395 -0.00002 0.00041 -0.00016 0.00024 1.93420 A93 2.58312 -0.00003 0.00021 -0.00018 0.00003 2.58315 A94 1.54843 -0.00000 0.00022 0.00017 0.00039 1.54883 A95 2.14822 0.00001 0.00082 0.00013 0.00095 2.14917 A96 2.72274 0.00000 0.00018 0.00002 0.00020 2.72294 A97 2.26384 -0.00001 -0.00083 -0.00011 -0.00094 2.26291 A98 1.68702 0.00000 -0.00044 -0.00003 -0.00047 1.68655 A99 1.62172 0.00001 0.00039 0.00006 0.00045 1.62217 A100 1.64118 0.00002 0.00011 0.00007 0.00018 1.64136 A101 1.83293 0.00001 0.00055 -0.00001 0.00053 1.83347 A102 2.46481 0.00001 0.00066 -0.00004 0.00061 2.46542 A103 2.71385 0.00001 -0.00017 0.00005 -0.00012 2.71373 A104 2.06419 0.00002 -0.00025 0.00009 -0.00016 2.06402 A105 1.09602 -0.00001 -0.00000 -0.00004 -0.00004 1.09597 A106 1.10017 -0.00001 -0.00003 -0.00005 -0.00008 1.10009 A107 1.09782 -0.00000 -0.00004 -0.00004 -0.00008 1.09774 A108 1.10513 -0.00001 -0.00004 -0.00001 -0.00006 1.10507 A109 1.09106 -0.00001 -0.00006 -0.00003 -0.00008 1.09098 D1 -1.59406 -0.00001 -0.00048 -0.00018 -0.00066 -1.59472 D2 0.34858 0.00001 0.00047 0.00023 0.00070 0.34928 D3 -1.20449 0.00001 0.00027 0.00005 0.00031 -1.20418 D4 -2.91623 -0.00002 0.00036 -0.00012 0.00024 -2.91599 D5 -3.04817 -0.00000 -0.00022 0.00005 -0.00016 -3.04833 D6 2.61430 0.00000 -0.00039 0.00009 -0.00030 2.61399 D7 2.10399 0.00001 0.00002 0.00013 0.00015 2.10414 D8 2.26816 0.00001 0.00115 0.00008 0.00123 2.26938 D9 1.68300 -0.00001 0.00019 -0.00036 -0.00017 1.68282 D10 -1.28605 0.00000 0.00006 0.00025 0.00031 -1.28574 D11 1.51585 0.00002 -0.00021 0.00029 0.00007 1.51592 D12 -1.88575 0.00000 -0.00012 -0.00019 -0.00031 -1.88606 D13 1.06023 -0.00001 -0.00006 -0.00023 -0.00029 1.05994 D14 2.66012 -0.00001 -0.00015 -0.00013 -0.00027 2.65984 D15 -1.98283 0.00001 0.00015 0.00006 0.00022 -1.98261 D16 -1.42481 0.00002 0.00235 0.00034 0.00269 -1.42212 D17 -0.58100 0.00000 0.00032 0.00004 0.00036 -0.58064 D18 -0.89997 0.00000 -0.00036 -0.00004 -0.00040 -0.90037 D19 -1.55934 0.00001 -0.00039 -0.00003 -0.00042 -1.55976 D20 2.45654 -0.00001 -0.00032 0.00024 -0.00008 2.45646 D21 -0.72814 -0.00001 -0.00000 0.00006 0.00006 -0.72809 D22 -1.88479 0.00001 -0.00013 0.00023 0.00010 -1.88469 D23 1.21372 0.00001 0.00018 0.00005 0.00023 1.21395 D24 0.20284 -0.00002 -0.00046 0.00004 -0.00042 0.20242 D25 -2.98184 -0.00002 -0.00015 -0.00014 -0.00029 -2.98213 D26 -0.77626 -0.00001 -0.00067 0.00002 -0.00065 -0.77690 D27 2.43528 -0.00001 -0.00031 -0.00048 -0.00079 2.43450 D28 -2.69352 -0.00002 -0.00080 0.00020 -0.00061 -2.69413 D29 0.51802 -0.00002 -0.00044 -0.00030 -0.00074 0.51727 D30 1.44438 0.00001 -0.00044 0.00008 -0.00036 1.44402 D31 -1.62727 0.00001 -0.00008 -0.00041 -0.00050 -1.62777 D32 0.02253 0.00001 0.00098 0.00027 0.00125 0.02377 D33 3.11022 -0.00000 0.00071 -0.00021 0.00050 3.11072 D34 1.91050 -0.00000 0.00110 0.00014 0.00125 1.91175 D35 -1.28499 -0.00002 0.00084 -0.00034 0.00050 -1.28449 D36 -2.13299 0.00000 0.00098 0.00041 0.00139 -2.13160 D37 0.95470 -0.00001 0.00071 -0.00008 0.00064 0.95534 D38 2.69489 0.00001 -0.00021 0.00016 -0.00006 2.69484 D39 0.97306 0.00001 -0.00007 0.00023 0.00016 0.97322 D40 -1.17506 -0.00001 -0.00091 0.00009 -0.00082 -1.17588 D41 -1.82067 -0.00000 -0.00082 0.00009 -0.00073 -1.82140 D42 -2.04618 -0.00001 -0.00045 0.00002 -0.00043 -2.04661 D43 -0.83039 -0.00000 0.00059 -0.00011 0.00049 -0.82990 D44 -0.64353 -0.00000 -0.00063 0.00007 -0.00056 -0.64409 D45 0.58330 0.00001 -0.00041 0.00010 -0.00031 0.58299 D46 -1.13853 0.00001 -0.00026 0.00017 -0.00009 -1.13862 D47 2.99653 -0.00000 -0.00111 0.00003 -0.00107 2.99546 D48 2.35093 0.00000 -0.00101 0.00003 -0.00098 2.34994 D49 2.12542 -0.00000 -0.00065 -0.00003 -0.00068 2.12473 D50 -2.94198 0.00000 0.00040 -0.00016 0.00024 -2.94174 D51 -2.75513 0.00000 -0.00082 0.00001 -0.00081 -2.75593 D52 -1.54156 -0.00000 -0.00030 -0.00009 -0.00039 -1.54195 D53 3.01980 -0.00000 -0.00016 -0.00002 -0.00017 3.01963 D54 0.87168 -0.00002 -0.00100 -0.00015 -0.00115 0.87052 D55 0.22607 -0.00001 -0.00090 -0.00016 -0.00106 0.22500 D56 0.00056 -0.00002 -0.00054 -0.00022 -0.00076 -0.00020 D57 1.21634 -0.00001 0.00050 -0.00035 0.00016 1.21650 D58 1.40320 -0.00001 -0.00071 -0.00017 -0.00089 1.40231 D59 -0.02410 -0.00000 0.00012 -0.00009 0.00003 -0.02408 D60 -3.12699 -0.00001 -0.00012 -0.00020 -0.00032 -3.12731 D61 -3.13077 -0.00000 0.00014 -0.00006 0.00008 -3.13070 D62 0.04953 -0.00001 -0.00010 -0.00017 -0.00027 0.04926 D63 0.01956 0.00000 -0.00013 0.00011 -0.00002 0.01954 D64 -3.10867 0.00001 -0.00014 0.00008 -0.00007 -3.10874 D65 3.12617 -0.00000 -0.00015 0.00008 -0.00007 3.12610 D66 -0.00206 0.00000 -0.00017 0.00005 -0.00012 -0.00218 D67 1.90347 0.00002 -0.00098 0.00030 -0.00068 1.90279 D68 -1.38364 -0.00001 -0.00119 -0.00012 -0.00132 -1.38496 D69 0.20634 -0.00000 -0.00079 0.00013 -0.00065 0.20568 D70 2.77900 0.00000 -0.00002 0.00005 0.00003 2.77903 D71 -2.77734 -0.00000 -0.00005 0.00003 -0.00002 -2.77737 D72 0.01970 0.00000 -0.00006 0.00003 -0.00003 0.01968 D73 3.08638 0.00000 0.00001 0.00002 0.00003 3.08641 D74 3.12265 0.00001 0.00017 0.00015 0.00031 3.12296 D75 -0.09386 0.00001 0.00023 0.00013 0.00037 -0.09349 D76 0.87766 0.00001 -0.00054 0.00010 -0.00043 0.87722 D77 -2.92436 -0.00002 -0.00291 -0.00047 -0.00338 -2.92774 D78 -0.77628 0.00001 -0.00035 0.00005 -0.00030 -0.77658 D79 2.76555 0.00000 0.00021 -0.00004 0.00016 2.76572 D80 -2.77389 -0.00001 0.00016 -0.00005 0.00011 -2.77377 D81 -0.00773 -0.00000 -0.00002 0.00003 0.00001 -0.00771 D82 3.09074 -0.00001 -0.00019 -0.00007 -0.00026 3.09048 D83 -3.07410 0.00000 -0.00006 0.00004 -0.00002 -3.07412 D84 0.02436 -0.00000 -0.00023 -0.00006 -0.00029 0.02407 D85 -0.16373 0.00000 -0.00059 -0.00002 -0.00061 -0.16434 D86 1.56857 -0.00001 -0.00092 -0.00024 -0.00116 1.56741 D87 -1.73230 0.00001 -0.00030 0.00004 -0.00026 -1.73257 D88 -2.76379 0.00001 0.00035 -0.00008 0.00027 -2.76352 D89 2.77380 0.00000 0.00035 -0.00009 0.00027 2.77406 D90 -0.00736 0.00000 0.00009 -0.00009 0.00000 -0.00735 D91 3.12104 -0.00000 0.00010 -0.00005 0.00005 3.12108 D92 -3.10601 0.00001 0.00027 0.00001 0.00028 -3.10573 D93 0.02238 0.00000 0.00028 0.00005 0.00033 0.02271 D94 -1.17853 -0.00000 -0.00086 -0.00003 -0.00089 -1.17942 D95 0.60085 -0.00001 -0.00113 -0.00015 -0.00128 0.59956 D96 2.37486 0.00000 -0.00167 0.00023 -0.00144 2.37342 D97 2.76267 0.00001 0.00005 0.00002 0.00006 2.76274 D98 -2.77172 0.00000 0.00006 0.00001 0.00007 -2.77165 D99 -2.36831 -0.00001 -0.00187 0.00002 -0.00185 -2.37016 D100 -0.42171 -0.00001 -0.00135 -0.00015 -0.00150 -0.42321 D101 1.15107 -0.00000 -0.00091 0.00008 -0.00083 1.15025 D102 2.78097 -0.00000 -0.00014 0.00002 -0.00012 2.78085 D103 -2.76037 0.00000 -0.00012 0.00001 -0.00011 -2.76047 D104 3.09971 -0.00000 0.00025 -0.00004 0.00021 3.09992 D105 -0.05916 -0.00000 0.00036 -0.00003 0.00033 -0.05883 D106 0.00114 -0.00000 -0.00006 0.00014 0.00008 0.00122 D107 3.12545 -0.00000 0.00005 0.00015 0.00020 3.12565 D108 -3.09681 0.00000 -0.00026 0.00007 -0.00019 -3.09700 D109 0.03537 -0.00000 -0.00028 0.00014 -0.00013 0.03524 D110 0.00284 0.00000 0.00004 -0.00011 -0.00006 0.00278 D111 3.13503 -0.00000 0.00002 -0.00003 -0.00001 3.13502 D112 -0.00257 -0.00000 0.00009 -0.00013 -0.00004 -0.00261 D113 3.13303 -0.00000 0.00011 -0.00013 -0.00002 3.13300 D114 -3.12687 -0.00000 -0.00002 -0.00015 -0.00016 -3.12704 D115 0.00872 -0.00000 0.00000 -0.00015 -0.00014 0.00858 D116 0.00003 0.00000 -0.00011 0.00009 -0.00001 0.00001 D117 3.13863 -0.00000 0.00009 -0.00013 -0.00004 3.13858 D118 -3.13553 0.00000 -0.00013 0.00009 -0.00003 -3.13556 D119 0.00307 -0.00000 0.00007 -0.00014 -0.00006 0.00301 D120 0.00394 0.00000 0.00009 -0.00006 0.00003 0.00397 D121 -3.13934 -0.00000 0.00023 -0.00021 0.00002 -3.13932 D122 -3.13466 0.00000 -0.00011 0.00017 0.00006 -3.13460 D123 0.00524 0.00000 0.00004 0.00002 0.00005 0.00529 D124 -0.00539 -0.00000 -0.00006 0.00007 0.00001 -0.00538 D125 -3.13755 0.00000 -0.00004 -0.00001 -0.00005 -3.13759 D126 3.13789 0.00000 -0.00020 0.00022 0.00002 3.13790 D127 0.00573 0.00000 -0.00018 0.00014 -0.00004 0.00569 D128 -3.07772 0.00000 0.00011 -0.00011 -0.00000 -3.07772 D129 0.06637 -0.00000 0.00014 -0.00019 -0.00006 0.06631 D130 -0.00344 0.00000 -0.00023 0.00037 0.00014 -0.00330 D131 3.14064 0.00000 -0.00020 0.00029 0.00009 3.14073 D132 3.07181 -0.00000 -0.00011 0.00015 0.00005 3.07186 D133 -0.07513 -0.00000 -0.00025 0.00029 0.00004 -0.07510 D134 0.00073 -0.00000 0.00026 -0.00035 -0.00008 0.00065 D135 3.13697 -0.00000 0.00012 -0.00021 -0.00009 3.13688 D136 0.00659 -0.00000 0.00008 -0.00017 -0.00009 0.00650 D137 -3.13647 -0.00000 -0.00017 0.00006 -0.00011 -3.13659 D138 -3.13749 -0.00000 0.00004 -0.00008 -0.00004 -3.13753 D139 0.00264 0.00000 -0.00021 0.00014 -0.00006 0.00258 D140 -0.00697 0.00000 0.00005 -0.00007 -0.00002 -0.00698 D141 3.14029 0.00000 -0.00008 0.00010 0.00003 3.14031 D142 3.13610 -0.00000 0.00031 -0.00030 0.00001 3.13611 D143 0.00017 -0.00000 0.00018 -0.00013 0.00005 0.00022 D144 0.00427 0.00000 -0.00002 0.00010 0.00007 0.00435 D145 -3.13317 -0.00000 0.00024 -0.00015 0.00009 -3.13308 D146 3.14020 0.00000 0.00011 -0.00007 0.00003 3.14024 D147 0.00276 -0.00000 0.00037 -0.00032 0.00005 0.00281 D148 -0.00117 -0.00000 -0.00014 0.00011 -0.00002 -0.00119 D149 -3.13748 -0.00000 0.00000 -0.00002 -0.00001 -3.13749 D150 3.13630 0.00000 -0.00040 0.00036 -0.00004 3.13626 D151 -0.00001 0.00000 -0.00026 0.00023 -0.00003 -0.00004 D152 3.10540 -0.00001 -0.00032 -0.00032 -0.00063 3.10477 D153 -0.02550 -0.00001 -0.00065 -0.00003 -0.00068 -0.02618 D154 0.01785 0.00000 -0.00005 0.00016 0.00011 0.01796 D155 -3.11305 0.00001 -0.00039 0.00046 0.00007 -3.11299 D156 -3.12167 0.00001 0.00029 0.00030 0.00059 -3.12108 D157 0.00458 0.00001 -0.00001 0.00038 0.00037 0.00496 D158 -0.03197 -0.00000 0.00003 -0.00016 -0.00013 -0.03211 D159 3.09428 -0.00001 -0.00026 -0.00009 -0.00035 3.09393 D160 0.00567 -0.00000 0.00003 -0.00005 -0.00002 0.00565 D161 -3.13501 0.00000 -0.00027 0.00027 0.00000 -3.13501 D162 3.13671 -0.00000 0.00036 -0.00033 0.00003 3.13674 D163 -0.00396 0.00000 0.00006 -0.00002 0.00005 -0.00392 D164 -0.01548 -0.00000 0.00002 -0.00007 -0.00006 -0.01553 D165 3.13784 0.00000 -0.00003 0.00005 0.00001 3.13786 D166 3.12519 -0.00001 0.00032 -0.00039 -0.00008 3.12511 D167 -0.00468 -0.00000 0.00026 -0.00027 -0.00001 -0.00468 D168 0.00142 0.00000 -0.00004 0.00007 0.00004 0.00145 D169 -3.12789 0.00000 0.00023 -0.00016 0.00007 -3.12783 D170 3.13129 -0.00000 0.00001 -0.00005 -0.00003 3.13125 D171 0.00198 -0.00000 0.00028 -0.00028 -0.00000 0.00197 D172 0.02253 0.00000 0.00001 0.00005 0.00006 0.02259 D173 -3.10365 0.00001 0.00031 -0.00003 0.00028 -3.10337 D174 -3.13127 0.00000 -0.00025 0.00028 0.00003 -3.13124 D175 0.02574 0.00001 0.00004 0.00020 0.00025 0.02599 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007103 0.001800 NO RMS Displacement 0.001158 0.001200 YES Predicted change in Energy=-2.580721D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H20PRhS6 Framework group C1[X(C23H20PRhS6)] Deg. of freedom 147 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 16 0 -1.388457 -0.327969 -1.898742 2 16 0 -2.502972 1.303022 -1.454648 3 16 0 -4.410146 0.646633 -1.014607 4 16 0 -4.467771 0.510829 1.022498 5 16 0 -3.360649 -1.153587 1.520266 6 16 0 -1.419394 -0.563266 1.681594 7 15 0 1.240928 0.373506 0.055847 8 6 0 1.395367 -2.915400 0.046100 9 6 0 0.926202 -2.915126 -1.314318 10 6 0 -0.454183 -3.318819 -1.291362 11 6 0 -0.845569 -3.540321 0.055765 12 6 0 0.303892 -3.283482 0.891187 13 6 0 2.007239 0.551564 1.703697 14 6 0 1.918948 -0.462163 2.671651 15 6 0 2.559184 -0.318838 3.910371 16 6 0 3.294750 0.837097 4.189418 17 6 0 3.392003 1.854752 3.228184 18 6 0 2.750944 1.715605 1.995707 19 6 0 0.583165 2.047197 -0.254494 20 6 0 -0.099764 2.698758 0.793392 21 6 0 -0.689099 3.948912 0.585748 22 6 0 -0.612270 4.562688 -0.671207 23 6 0 0.064195 3.923314 -1.716662 24 6 0 0.658813 2.672270 -1.512296 25 6 0 2.648946 0.139697 -1.092782 26 6 0 3.985046 0.094890 -0.652237 27 6 0 5.023915 -0.130282 -1.566208 28 6 0 4.745061 -0.305922 -2.925036 29 6 0 3.416092 -0.274864 -3.371668 30 6 0 2.376157 -0.067540 -2.462392 31 1 0 2.400189 -2.646319 0.376320 32 1 0 1.516028 -2.689768 -2.199981 33 1 0 -1.109563 -3.370821 -2.159948 34 1 0 -1.841077 -3.811033 0.402329 35 1 0 0.322032 -3.348650 1.977655 36 1 0 1.334792 -1.360155 2.463790 37 1 0 2.475291 -1.112086 4.657115 38 1 0 3.791678 0.950194 5.156336 39 1 0 3.967573 2.758951 3.441151 40 1 0 2.831194 2.509069 1.245766 41 1 0 -0.167739 2.225175 1.776388 42 1 0 -1.210792 4.443093 1.409177 43 1 0 -1.074265 5.539854 -0.833732 44 1 0 0.135624 4.398858 -2.698102 45 1 0 1.185046 2.191507 -2.338478 46 1 0 4.224870 0.224849 0.404948 47 1 0 6.055408 -0.168338 -1.206948 48 1 0 5.558155 -0.477761 -3.634849 49 1 0 3.187120 -0.423959 -4.429872 50 1 0 1.337393 -0.079522 -2.808231 51 45 0 -0.196374 -1.402005 -0.155193 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1335894 0.0910798 0.0863257 Standard basis: def2TZVPP (5D, 7F) There are 1535 symmetry adapted cartesian basis functions of A symmetry. There are 1343 symmetry adapted basis functions of A symmetry. 1343 basis functions, 2095 primitive gaussians, 1535 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 5026.3566826292 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 51. 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= 118828 NPrTT= 347352 LenC2= 97890 LenP2D= 195952. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1343 RedAO= T EigKep= 5.68D-06 NBF= 1343 NBsUse= 1343 1.00D-06 EigRej= -1.00D+00 NBFU= 1343 Defaulting to unpruned grid for atomic number 45. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000742 -0.000017 -0.000063 Ang= 0.09 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. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Inv3: Mode=1 IEnd= 47258883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2000. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3387 2268. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2000. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2526 2266. Error on total polarization charges = 0.02295 SCF Done: E(RMN15L) = -3728.66377988 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0226 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 118828 NPrTT= 347352 LenC2= 97890 LenP2D= 195952. 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=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004406 -0.000018708 -0.000003750 2 16 0.000017190 -0.000011678 -0.000002920 3 16 -0.000024310 -0.000003666 0.000026981 4 16 0.000005883 0.000001018 -0.000017271 5 16 0.000010828 -0.000011086 0.000004395 6 16 -0.000003797 0.000000949 -0.000006072 7 15 -0.000016338 -0.000017706 -0.000007792 8 6 0.000007593 -0.000010129 -0.000039985 9 6 0.000015095 -0.000023440 0.000014804 10 6 0.000004882 -0.000010697 -0.000006443 11 6 0.000001553 -0.000019987 -0.000022376 12 6 -0.000001523 -0.000020295 -0.000000821 13 6 -0.000007757 0.000007236 0.000003695 14 6 -0.000002129 0.000003898 -0.000000548 15 6 0.000012660 0.000004925 -0.000006637 16 6 0.000004731 -0.000001756 -0.000014003 17 6 0.000007706 -0.000004950 -0.000004817 18 6 0.000007701 0.000013730 0.000004765 19 6 -0.000011033 0.000003853 -0.000017021 20 6 -0.000001106 -0.000000589 -0.000005948 21 6 -0.000006091 -0.000011611 0.000005064 22 6 -0.000004923 -0.000002473 0.000002992 23 6 -0.000001588 0.000002260 0.000009706 24 6 -0.000006535 0.000009081 0.000009026 25 6 -0.000004177 0.000006425 -0.000026054 26 6 0.000003309 0.000004751 0.000007103 27 6 0.000004794 0.000009167 -0.000022696 28 6 -0.000010321 0.000005311 0.000007588 29 6 0.000004767 -0.000010099 0.000000767 30 6 -0.000007004 -0.000002183 0.000010028 31 1 -0.000002700 -0.000005915 0.000001297 32 1 -0.000009773 0.000014755 -0.000002415 33 1 -0.000007502 -0.000005560 0.000009363 34 1 0.000000849 0.000003279 0.000005038 35 1 0.000001165 0.000002469 0.000005355 36 1 0.000005468 0.000004725 0.000005865 37 1 0.000006181 0.000003663 0.000000943 38 1 0.000000086 0.000003444 0.000001539 39 1 -0.000000159 0.000002708 -0.000001618 40 1 0.000002099 -0.000006961 0.000003204 41 1 -0.000003042 0.000002125 0.000002143 42 1 0.000001327 0.000003442 -0.000000369 43 1 -0.000005425 -0.000000162 0.000002124 44 1 -0.000009156 -0.000007148 -0.000005755 45 1 -0.000004162 0.000004880 0.000003789 46 1 -0.000004663 0.000000536 -0.000005766 47 1 -0.000001488 -0.000001388 0.000001372 48 1 -0.000005517 0.000002271 -0.000007169 49 1 -0.000003593 0.000007386 -0.000002200 50 1 0.000004959 -0.000001961 -0.000004868 51 45 0.000039393 0.000081861 0.000086363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086363 RMS 0.000013697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024042 RMS 0.000006012 Search for a local minimum. Step number 11 out of a maximum of 306 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 1 2 3 4 5 6 7 8 9 10 11 DE= -6.78D-07 DEPred=-2.58D-07 R= 2.63D+00 Trust test= 2.63D+00 RLast= 8.06D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 1 0 0 1 1 0 -1 0 Eigenvalues --- 0.00155 0.00441 0.00666 0.00732 0.01042 Eigenvalues --- 0.01523 0.01638 0.01767 0.01880 0.01920 Eigenvalues --- 0.02002 0.02007 0.02027 0.02037 0.02049 Eigenvalues --- 0.02062 0.02066 0.02069 0.02079 0.02080 Eigenvalues --- 0.02084 0.02087 0.02088 0.02090 0.02091 Eigenvalues --- 0.02094 0.02097 0.02102 0.02104 0.02142 Eigenvalues --- 0.02167 0.02215 0.02360 0.02554 0.02897 Eigenvalues --- 0.02974 0.03027 0.03277 0.03402 0.03446 Eigenvalues --- 0.03516 0.03608 0.03659 0.03697 0.03743 Eigenvalues --- 0.04251 0.04548 0.05017 0.05133 0.05551 Eigenvalues --- 0.06082 0.06766 0.08567 0.09238 0.10275 Eigenvalues --- 0.10763 0.11243 0.12411 0.13371 0.13848 Eigenvalues --- 0.14911 0.15912 0.15991 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16026 0.16079 Eigenvalues --- 0.16142 0.16469 0.16999 0.18353 0.18601 Eigenvalues --- 0.19122 0.20714 0.21997 0.22000 0.22001 Eigenvalues --- 0.22010 0.22041 0.22135 0.23419 0.23559 Eigenvalues --- 0.23579 0.23952 0.24217 0.24432 0.25441 Eigenvalues --- 0.25842 0.27411 0.28214 0.28740 0.29521 Eigenvalues --- 0.30180 0.30535 0.31024 0.31610 0.31803 Eigenvalues --- 0.32680 0.33466 0.34157 0.34311 0.34453 Eigenvalues --- 0.34467 0.34471 0.34477 0.34478 0.34479 Eigenvalues --- 0.34479 0.34491 0.34507 0.34527 0.34578 Eigenvalues --- 0.34653 0.34831 0.34886 0.34987 0.35013 Eigenvalues --- 0.35160 0.35657 0.35847 0.36937 0.40978 Eigenvalues --- 0.41049 0.41258 0.41505 0.41742 0.41833 Eigenvalues --- 0.44522 0.44538 0.44623 0.44962 0.45067 Eigenvalues --- 0.45243 0.45563 0.45593 0.45768 0.45894 Eigenvalues --- 0.45949 0.46224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.64711481D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.27519 0.03788 -0.50365 0.13982 -0.03764 RFO-DIIS coefs: 0.15853 -0.07013 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056242 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.82617 -0.00001 -0.00009 -0.00000 -0.00009 3.82608 R2 4.47772 -0.00000 0.00012 -0.00006 0.00007 4.47779 R3 3.90117 0.00001 0.00016 -0.00001 0.00015 3.90133 R4 3.85965 -0.00002 0.00002 -0.00007 -0.00005 3.85960 R5 3.89292 0.00001 0.00002 0.00001 0.00003 3.89294 R6 3.84640 -0.00000 -0.00001 -0.00001 -0.00002 3.84638 R7 4.46113 -0.00001 -0.00014 -0.00002 -0.00016 4.46098 R8 3.45068 0.00001 -0.00003 0.00004 0.00001 3.45069 R9 3.44853 0.00002 -0.00009 0.00007 -0.00001 3.44852 R10 3.46214 0.00001 -0.00000 0.00003 0.00003 3.46216 R11 4.33519 -0.00001 -0.00019 -0.00003 -0.00022 4.33497 R12 2.71940 -0.00002 -0.00000 -0.00004 -0.00004 2.71937 R13 2.69971 0.00001 0.00001 0.00002 0.00003 2.69974 R14 2.06241 -0.00001 0.00001 -0.00001 -0.00001 2.06241 R15 4.16792 0.00001 0.00005 0.00006 0.00012 4.16803 R16 2.71816 0.00000 0.00002 0.00001 0.00003 2.71819 R17 2.05544 -0.00000 0.00000 -0.00000 0.00000 2.05545 R18 4.18022 0.00001 0.00009 0.00003 0.00012 4.18034 R19 2.68381 -0.00001 -0.00003 -0.00002 -0.00006 2.68375 R20 2.05856 -0.00000 -0.00000 0.00000 -0.00000 2.05856 R21 4.23885 0.00001 0.00012 0.00009 0.00021 4.23906 R22 2.72878 -0.00000 -0.00005 0.00002 -0.00002 2.72876 R23 2.05661 0.00000 -0.00001 0.00001 0.00000 2.05662 R24 4.24173 0.00002 0.00013 0.00008 0.00021 4.24195 R25 2.05710 0.00000 -0.00001 0.00001 0.00000 2.05710 R26 4.17673 0.00001 0.00013 0.00005 0.00018 4.17692 R27 2.65395 -0.00000 -0.00000 -0.00000 -0.00001 2.65395 R28 2.66804 0.00001 -0.00003 0.00003 -0.00000 2.66803 R29 2.64890 -0.00000 0.00001 -0.00001 0.00000 2.64891 R30 2.06217 -0.00001 0.00001 -0.00000 0.00001 2.06218 R31 2.64231 -0.00001 0.00000 -0.00002 -0.00002 2.64230 R32 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 R33 2.65172 -0.00001 0.00002 -0.00001 0.00000 2.65172 R34 2.06548 0.00000 -0.00000 0.00001 0.00000 2.06548 R35 2.63840 -0.00000 0.00001 -0.00001 -0.00000 2.63839 R36 2.06509 -0.00000 0.00000 -0.00000 0.00000 2.06509 R37 2.06874 -0.00001 0.00001 -0.00002 -0.00001 2.06873 R38 2.66511 0.00000 0.00004 -0.00002 0.00002 2.66513 R39 2.65808 -0.00001 -0.00001 -0.00001 -0.00002 2.65805 R40 2.64110 -0.00000 0.00000 -0.00001 -0.00001 2.64110 R41 2.06593 -0.00000 0.00000 0.00000 0.00000 2.06594 R42 2.64734 -0.00000 -0.00001 0.00000 -0.00000 2.64734 R43 2.06527 -0.00000 -0.00000 -0.00000 -0.00000 2.06526 R44 2.64520 -0.00000 0.00000 -0.00001 -0.00000 2.64520 R45 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 R46 2.64592 -0.00000 0.00001 -0.00001 -0.00000 2.64592 R47 2.06531 0.00000 -0.00000 0.00001 0.00000 2.06532 R48 2.06199 -0.00001 -0.00001 0.00000 -0.00000 2.06199 R49 2.65992 0.00000 -0.00001 0.00002 0.00001 2.65993 R50 2.66792 -0.00001 0.00003 -0.00003 -0.00000 2.66792 R51 2.64919 0.00000 0.00001 0.00000 0.00001 2.64920 R52 2.06322 -0.00000 0.00002 -0.00002 -0.00000 2.06322 R53 2.64226 -0.00001 0.00000 -0.00002 -0.00001 2.64224 R54 2.06534 0.00000 -0.00000 0.00000 0.00000 2.06534 R55 2.65007 -0.00001 0.00003 -0.00002 0.00000 2.65007 R56 2.06533 0.00000 -0.00000 0.00000 -0.00000 2.06533 R57 2.63969 0.00000 -0.00002 0.00001 -0.00001 2.63968 R58 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R59 2.06904 -0.00001 0.00001 -0.00001 -0.00000 2.06904 A1 2.07221 0.00000 -0.00005 0.00007 0.00002 2.07223 A2 1.87460 0.00001 -0.00012 0.00010 -0.00002 1.87458 A3 1.83362 -0.00001 0.00000 -0.00005 -0.00005 1.83357 A4 1.85413 0.00001 -0.00003 0.00002 -0.00001 1.85412 A5 1.87275 -0.00000 -0.00001 -0.00002 -0.00003 1.87272 A6 1.90645 -0.00000 0.00004 -0.00006 -0.00002 1.90643 A7 1.78779 -0.00000 -0.00001 -0.00001 -0.00002 1.78778 A8 1.82937 -0.00001 -0.00007 0.00005 -0.00002 1.82934 A9 2.00580 0.00001 0.00005 -0.00002 0.00003 2.00583 A10 1.86235 0.00001 0.00011 -0.00001 0.00010 1.86245 A11 2.05823 -0.00001 0.00011 -0.00001 0.00010 2.05833 A12 1.90187 -0.00000 -0.00020 0.00001 -0.00018 1.90169 A13 1.88618 -0.00000 -0.00001 0.00001 -0.00000 1.88618 A14 2.19711 -0.00000 -0.00001 0.00004 0.00002 2.19713 A15 2.19932 0.00000 0.00002 -0.00005 -0.00002 2.19929 A16 2.12104 -0.00000 -0.00006 0.00002 -0.00004 2.12100 A17 1.87312 0.00000 -0.00000 0.00000 -0.00000 1.87312 A18 2.20559 0.00000 -0.00008 0.00007 -0.00001 2.20558 A19 2.20377 -0.00000 0.00009 -0.00007 0.00002 2.20379 A20 2.16535 -0.00001 -0.00017 -0.00007 -0.00024 2.16511 A21 1.90010 0.00000 -0.00001 0.00000 -0.00001 1.90009 A22 2.18712 0.00000 -0.00015 0.00012 -0.00003 2.18709 A23 2.19330 -0.00001 0.00016 -0.00012 0.00004 2.19334 A24 2.11042 -0.00000 -0.00000 -0.00001 -0.00002 2.11040 A25 1.87723 -0.00000 0.00002 0.00000 0.00003 1.87726 A26 2.20549 0.00000 -0.00005 0.00001 -0.00004 2.20545 A27 2.19957 0.00000 0.00002 -0.00002 0.00000 2.19957 A28 2.13111 -0.00000 -0.00011 -0.00003 -0.00013 2.13097 A29 1.88784 -0.00000 0.00000 -0.00002 -0.00002 1.88782 A30 2.20568 0.00001 -0.00007 0.00005 -0.00002 2.20566 A31 2.18958 -0.00000 0.00007 -0.00004 0.00004 2.18962 A32 2.12615 -0.00000 -0.00002 -0.00000 -0.00002 2.12613 A33 2.12375 -0.00000 -0.00006 -0.00000 -0.00007 2.12369 A34 2.08071 0.00001 0.00001 0.00003 0.00003 2.08074 A35 2.07794 -0.00001 0.00006 -0.00003 0.00003 2.07797 A36 2.10198 0.00000 -0.00002 0.00001 -0.00001 2.10197 A37 2.09019 0.00000 -0.00006 0.00004 -0.00002 2.09017 A38 2.09089 -0.00001 0.00008 -0.00005 0.00003 2.09092 A39 2.09574 0.00000 -0.00002 0.00001 -0.00001 2.09573 A40 2.08822 0.00000 0.00001 0.00000 0.00002 2.08824 A41 2.09921 -0.00000 0.00001 -0.00002 -0.00001 2.09921 A42 2.09358 0.00000 0.00002 -0.00001 0.00002 2.09360 A43 2.09585 -0.00000 0.00002 -0.00002 -0.00000 2.09585 A44 2.09375 0.00000 -0.00004 0.00003 -0.00001 2.09374 A45 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A46 2.09794 -0.00000 -0.00004 0.00001 -0.00003 2.09791 A47 2.09016 0.00000 0.00003 -0.00001 0.00003 2.09018 A48 2.10204 0.00000 -0.00004 0.00002 -0.00002 2.10202 A49 2.08806 -0.00000 0.00001 -0.00001 -0.00000 2.08806 A50 2.09304 -0.00000 0.00003 -0.00001 0.00002 2.09307 A51 2.06224 -0.00001 -0.00015 0.00003 -0.00012 2.06212 A52 2.14154 0.00002 0.00014 -0.00001 0.00014 2.14167 A53 2.07734 -0.00001 0.00001 -0.00002 -0.00001 2.07733 A54 2.10256 0.00001 0.00001 0.00000 0.00001 2.10257 A55 2.09216 0.00000 -0.00003 0.00003 0.00000 2.09216 A56 2.08846 -0.00001 0.00002 -0.00003 -0.00001 2.08845 A57 2.09680 0.00000 -0.00002 0.00001 -0.00001 2.09679 A58 2.08727 0.00000 -0.00002 0.00003 0.00001 2.08728 A59 2.09912 -0.00000 0.00004 -0.00004 0.00000 2.09912 A60 2.09036 -0.00000 0.00001 -0.00002 -0.00000 2.09036 A61 2.09661 0.00000 0.00001 -0.00000 0.00001 2.09662 A62 2.09620 0.00000 -0.00003 0.00002 -0.00001 2.09619 A63 2.09942 0.00000 0.00002 -0.00001 0.00001 2.09943 A64 2.09848 0.00000 -0.00006 0.00005 -0.00000 2.09847 A65 2.08529 -0.00001 0.00004 -0.00005 -0.00001 2.08528 A66 2.09988 0.00001 -0.00002 0.00002 -0.00000 2.09988 A67 2.10274 -0.00000 0.00002 -0.00002 0.00000 2.10274 A68 2.08056 -0.00000 0.00000 -0.00001 -0.00000 2.08055 A69 2.13809 -0.00002 -0.00010 -0.00000 -0.00010 2.13799 A70 2.06969 0.00002 0.00009 -0.00001 0.00008 2.06977 A71 2.07415 -0.00000 -0.00000 0.00000 -0.00000 2.07415 A72 2.09958 0.00000 -0.00001 0.00001 0.00000 2.09958 A73 2.10339 -0.00001 0.00000 -0.00002 -0.00001 2.10338 A74 2.08016 0.00000 0.00000 0.00001 0.00001 2.08017 A75 2.10131 -0.00000 0.00001 -0.00002 -0.00001 2.10130 A76 2.08366 -0.00000 0.00005 -0.00005 0.00001 2.08367 A77 2.09821 0.00001 -0.00006 0.00007 0.00000 2.09822 A78 2.08947 0.00000 -0.00000 0.00001 0.00001 2.08948 A79 2.09733 0.00000 -0.00003 0.00003 0.00000 2.09734 A80 2.09632 -0.00001 0.00003 -0.00004 -0.00001 2.09631 A81 2.09612 0.00000 -0.00001 0.00002 0.00001 2.09612 A82 2.09890 -0.00000 -0.00001 -0.00000 -0.00001 2.09889 A83 2.08811 -0.00000 0.00002 -0.00002 0.00000 2.08811 A84 2.10531 -0.00000 0.00001 -0.00002 -0.00001 2.10531 A85 2.08443 0.00001 -0.00005 0.00006 0.00001 2.08444 A86 2.09333 -0.00001 0.00004 -0.00004 -0.00001 2.09333 A87 1.72221 0.00000 -0.00014 0.00006 -0.00008 1.72214 A88 1.60288 0.00000 -0.00001 -0.00001 -0.00002 1.60286 A89 2.40574 -0.00001 -0.00030 -0.00011 -0.00041 2.40533 A90 1.75157 -0.00001 -0.00027 -0.00009 -0.00037 1.75120 A91 1.52759 -0.00001 -0.00011 -0.00008 -0.00018 1.52741 A92 1.93420 -0.00001 0.00005 -0.00005 -0.00000 1.93420 A93 2.58315 -0.00002 -0.00004 -0.00007 -0.00011 2.58304 A94 1.54883 -0.00001 0.00019 0.00001 0.00020 1.54902 A95 2.14917 0.00001 0.00041 0.00004 0.00045 2.14962 A96 2.72294 0.00000 0.00008 0.00002 0.00010 2.72304 A97 2.26291 0.00000 -0.00041 0.00002 -0.00039 2.26251 A98 1.68655 0.00001 -0.00021 0.00004 -0.00017 1.68638 A99 1.62217 0.00001 0.00020 0.00004 0.00023 1.62240 A100 1.64136 0.00001 0.00011 0.00004 0.00015 1.64151 A101 1.83347 0.00001 0.00024 0.00000 0.00024 1.83371 A102 2.46542 0.00001 0.00025 -0.00001 0.00024 2.46566 A103 2.71373 0.00001 -0.00001 0.00004 0.00003 2.71376 A104 2.06402 0.00001 -0.00002 0.00005 0.00003 2.06405 A105 1.09597 -0.00001 -0.00002 -0.00003 -0.00005 1.09592 A106 1.10009 -0.00000 -0.00003 -0.00002 -0.00006 1.10003 A107 1.09774 -0.00000 -0.00004 -0.00002 -0.00006 1.09768 A108 1.10507 -0.00000 -0.00003 -0.00001 -0.00005 1.10502 A109 1.09098 -0.00001 -0.00004 -0.00002 -0.00006 1.09092 D1 -1.59472 -0.00000 -0.00043 0.00012 -0.00031 -1.59503 D2 0.34928 0.00000 0.00047 -0.00002 0.00045 0.34973 D3 -1.20418 0.00001 0.00028 -0.00003 0.00025 -1.20393 D4 -2.91599 -0.00001 0.00018 -0.00006 0.00013 -2.91586 D5 -3.04833 -0.00000 0.00006 -0.00002 0.00005 -3.04829 D6 2.61399 0.00000 0.00003 -0.00002 0.00001 2.61401 D7 2.10414 0.00001 0.00020 0.00003 0.00023 2.10437 D8 2.26938 0.00001 0.00060 0.00011 0.00071 2.27010 D9 1.68282 -0.00001 -0.00009 -0.00014 -0.00023 1.68260 D10 -1.28574 0.00001 0.00017 -0.00006 0.00011 -1.28563 D11 1.51592 0.00002 0.00001 0.00022 0.00024 1.51616 D12 -1.88606 0.00000 -0.00017 0.00002 -0.00015 -1.88621 D13 1.05994 -0.00001 -0.00019 -0.00011 -0.00030 1.05964 D14 2.65984 -0.00001 -0.00017 -0.00012 -0.00029 2.65955 D15 -1.98261 0.00000 0.00010 -0.00006 0.00003 -1.98258 D16 -1.42212 0.00000 0.00119 -0.00006 0.00113 -1.42099 D17 -0.58064 0.00000 0.00015 -0.00006 0.00009 -0.58055 D18 -0.90037 0.00000 -0.00018 -0.00007 -0.00025 -0.90062 D19 -1.55976 0.00001 -0.00018 -0.00007 -0.00025 -1.56001 D20 2.45646 -0.00001 -0.00027 -0.00005 -0.00032 2.45614 D21 -0.72809 -0.00001 -0.00019 -0.00025 -0.00044 -0.72853 D22 -1.88469 -0.00000 -0.00018 -0.00005 -0.00023 -1.88491 D23 1.21395 -0.00001 -0.00010 -0.00025 -0.00034 1.21361 D24 0.20242 -0.00000 -0.00044 -0.00001 -0.00046 0.20196 D25 -2.98213 -0.00001 -0.00036 -0.00021 -0.00057 -2.98270 D26 -0.77690 -0.00000 -0.00030 0.00003 -0.00027 -0.77717 D27 2.43450 -0.00001 -0.00032 -0.00005 -0.00037 2.43413 D28 -2.69413 -0.00000 -0.00026 -0.00001 -0.00027 -2.69440 D29 0.51727 -0.00000 -0.00028 -0.00009 -0.00037 0.51690 D30 1.44402 -0.00000 -0.00017 -0.00001 -0.00018 1.44384 D31 -1.62777 -0.00000 -0.00019 -0.00009 -0.00028 -1.62804 D32 0.02377 0.00000 0.00070 0.00007 0.00076 0.02454 D33 3.11072 -0.00000 0.00044 -0.00007 0.00037 3.11108 D34 1.91175 0.00000 0.00070 0.00007 0.00077 1.91252 D35 -1.28449 -0.00000 0.00045 -0.00007 0.00038 -1.28412 D36 -2.13160 -0.00000 0.00079 0.00005 0.00084 -2.13076 D37 0.95534 -0.00001 0.00053 -0.00009 0.00045 0.95578 D38 2.69484 0.00001 -0.00005 0.00013 0.00009 2.69492 D39 0.97322 0.00000 0.00009 0.00007 0.00016 0.97338 D40 -1.17588 -0.00000 -0.00034 0.00003 -0.00031 -1.17619 D41 -1.82140 -0.00000 -0.00031 0.00003 -0.00028 -1.82168 D42 -2.04661 -0.00001 -0.00023 -0.00000 -0.00023 -2.04684 D43 -0.82990 -0.00000 0.00017 -0.00006 0.00011 -0.82978 D44 -0.64409 0.00000 -0.00024 0.00002 -0.00022 -0.64431 D45 0.58299 0.00001 -0.00018 0.00018 0.00000 0.58299 D46 -1.13862 0.00001 -0.00004 0.00011 0.00007 -1.13855 D47 2.99546 -0.00000 -0.00047 0.00007 -0.00040 2.99506 D48 2.34994 0.00000 -0.00044 0.00008 -0.00036 2.34958 D49 2.12473 -0.00000 -0.00036 0.00004 -0.00032 2.12442 D50 -2.94174 0.00000 0.00004 -0.00001 0.00003 -2.94171 D51 -2.75593 0.00000 -0.00037 0.00007 -0.00030 -2.75624 D52 -1.54195 0.00000 -0.00024 0.00019 -0.00005 -1.54200 D53 3.01963 -0.00000 -0.00011 0.00012 0.00002 3.01964 D54 0.87052 -0.00001 -0.00054 0.00008 -0.00045 0.87007 D55 0.22500 -0.00000 -0.00050 0.00009 -0.00042 0.22459 D56 -0.00020 -0.00001 -0.00042 0.00005 -0.00037 -0.00058 D57 1.21650 -0.00000 -0.00002 -0.00000 -0.00003 1.21648 D58 1.40231 -0.00000 -0.00043 0.00008 -0.00036 1.40196 D59 -0.02408 -0.00000 0.00004 -0.00004 -0.00001 -0.02408 D60 -3.12731 -0.00001 -0.00016 -0.00009 -0.00024 -3.12755 D61 -3.13070 -0.00000 0.00004 -0.00005 -0.00001 -3.13071 D62 0.04926 -0.00001 -0.00016 -0.00009 -0.00025 0.04901 D63 0.01954 0.00000 -0.00004 0.00004 0.00000 0.01955 D64 -3.10874 0.00000 -0.00001 0.00001 0.00000 -3.10874 D65 3.12610 0.00000 -0.00004 0.00005 0.00001 3.12611 D66 -0.00218 0.00000 -0.00001 0.00002 0.00001 -0.00217 D67 1.90279 0.00001 -0.00021 0.00010 -0.00012 1.90267 D68 -1.38496 -0.00000 -0.00060 0.00005 -0.00054 -1.38550 D69 0.20568 -0.00000 -0.00026 0.00009 -0.00017 0.20551 D70 2.77903 0.00000 -0.00001 0.00005 0.00005 2.77908 D71 -2.77737 -0.00000 -0.00003 0.00004 0.00001 -2.77735 D72 0.01968 0.00000 -0.00002 0.00003 0.00001 0.01968 D73 3.08641 0.00000 0.00001 -0.00000 0.00001 3.08642 D74 3.12296 0.00001 0.00017 0.00008 0.00024 3.12320 D75 -0.09349 0.00000 0.00020 0.00004 0.00024 -0.09325 D76 0.87722 0.00000 -0.00008 -0.00007 -0.00016 0.87707 D77 -2.92774 -0.00001 -0.00145 -0.00010 -0.00155 -2.92929 D78 -0.77658 0.00000 -0.00005 -0.00003 -0.00008 -0.77666 D79 2.76572 -0.00001 0.00010 -0.00009 0.00002 2.76573 D80 -2.77377 -0.00001 0.00008 -0.00009 -0.00001 -2.77378 D81 -0.00771 -0.00000 0.00000 -0.00001 -0.00000 -0.00772 D82 3.09048 -0.00000 -0.00011 -0.00004 -0.00015 3.09032 D83 -3.07412 0.00000 -0.00001 0.00001 -0.00000 -3.07412 D84 0.02407 -0.00000 -0.00013 -0.00002 -0.00015 0.02392 D85 -0.16434 -0.00000 -0.00014 -0.00018 -0.00032 -0.16467 D86 1.56741 -0.00001 -0.00045 -0.00016 -0.00061 1.56680 D87 -1.73257 0.00001 0.00002 -0.00007 -0.00005 -1.73262 D88 -2.76352 -0.00000 0.00017 -0.00013 0.00004 -2.76348 D89 2.77406 -0.00001 0.00017 -0.00014 0.00004 2.77410 D90 -0.00735 0.00000 0.00002 -0.00002 0.00000 -0.00735 D91 3.12108 -0.00000 -0.00001 0.00001 0.00000 3.12109 D92 -3.10573 0.00000 0.00014 0.00001 0.00015 -3.10558 D93 0.02271 0.00000 0.00011 0.00004 0.00015 0.02286 D94 -1.17942 -0.00001 -0.00032 -0.00011 -0.00043 -1.17985 D95 0.59956 -0.00000 -0.00055 -0.00003 -0.00058 0.59898 D96 2.37342 0.00000 -0.00055 0.00009 -0.00046 2.37296 D97 2.76274 0.00001 0.00004 -0.00001 0.00003 2.76277 D98 -2.77165 -0.00000 0.00004 -0.00002 0.00002 -2.77163 D99 -2.37016 -0.00001 -0.00073 -0.00010 -0.00082 -2.37098 D100 -0.42321 0.00000 -0.00069 0.00005 -0.00064 -0.42385 D101 1.15025 -0.00000 -0.00037 0.00008 -0.00029 1.14996 D102 2.78085 0.00000 -0.00008 0.00005 -0.00003 2.78082 D103 -2.76047 0.00000 -0.00008 0.00005 -0.00003 -2.76050 D104 3.09992 -0.00001 0.00013 -0.00025 -0.00012 3.09980 D105 -0.05883 -0.00001 0.00018 -0.00022 -0.00004 -0.05887 D106 0.00122 -0.00000 0.00005 -0.00005 -0.00000 0.00122 D107 3.12565 -0.00000 0.00010 -0.00003 0.00008 3.12573 D108 -3.09700 0.00001 -0.00012 0.00025 0.00013 -3.09686 D109 0.03524 0.00000 -0.00010 0.00014 0.00003 0.03528 D110 0.00278 0.00000 -0.00004 0.00006 0.00002 0.00280 D111 3.13502 -0.00000 -0.00003 -0.00005 -0.00008 3.13494 D112 -0.00261 0.00000 -0.00001 0.00003 0.00001 -0.00260 D113 3.13300 -0.00000 -0.00000 -0.00001 -0.00002 3.13299 D114 -3.12704 0.00000 -0.00006 -0.00000 -0.00006 -3.12710 D115 0.00858 -0.00000 -0.00006 -0.00004 -0.00010 0.00848 D116 0.00001 -0.00000 -0.00004 -0.00001 -0.00004 -0.00003 D117 3.13858 -0.00000 -0.00000 -0.00007 -0.00007 3.13851 D118 -3.13556 0.00000 -0.00004 0.00003 -0.00001 -3.13557 D119 0.00301 -0.00000 -0.00001 -0.00003 -0.00004 0.00296 D120 0.00397 0.00000 0.00004 0.00001 0.00006 0.00403 D121 -3.13932 -0.00000 0.00006 -0.00004 0.00003 -3.13929 D122 -3.13460 0.00000 0.00001 0.00008 0.00009 -3.13451 D123 0.00529 0.00000 0.00003 0.00003 0.00006 0.00535 D124 -0.00538 -0.00000 -0.00001 -0.00004 -0.00005 -0.00543 D125 -3.13759 0.00000 -0.00002 0.00007 0.00005 -3.13754 D126 3.13790 0.00000 -0.00003 0.00001 -0.00002 3.13789 D127 0.00569 0.00000 -0.00004 0.00012 0.00008 0.00577 D128 -3.07772 -0.00000 -0.00002 -0.00009 -0.00011 -3.07782 D129 0.06631 -0.00000 0.00000 -0.00006 -0.00005 0.06626 D130 -0.00330 0.00000 0.00001 -0.00002 -0.00000 -0.00330 D131 3.14073 0.00000 0.00003 0.00002 0.00005 3.14078 D132 3.07186 -0.00000 0.00002 0.00004 0.00006 3.07192 D133 -0.07510 -0.00000 -0.00002 0.00004 0.00002 -0.07508 D134 0.00065 -0.00000 0.00000 -0.00004 -0.00004 0.00061 D135 3.13688 -0.00000 -0.00004 -0.00004 -0.00007 3.13680 D136 0.00650 0.00000 -0.00001 0.00005 0.00004 0.00654 D137 -3.13659 0.00000 -0.00007 0.00013 0.00006 -3.13653 D138 -3.13753 0.00000 -0.00003 0.00002 -0.00001 -3.13754 D139 0.00258 0.00000 -0.00009 0.00009 0.00000 0.00258 D140 -0.00698 -0.00000 -0.00000 -0.00004 -0.00004 -0.00702 D141 3.14031 -0.00000 -0.00001 -0.00002 -0.00003 3.14028 D142 3.13611 -0.00000 0.00006 -0.00011 -0.00005 3.13605 D143 0.00022 -0.00000 0.00005 -0.00009 -0.00004 0.00018 D144 0.00435 -0.00000 0.00002 -0.00002 -0.00000 0.00434 D145 -3.13308 -0.00000 0.00009 -0.00011 -0.00001 -3.13309 D146 3.14024 -0.00000 0.00002 -0.00004 -0.00001 3.14022 D147 0.00281 -0.00000 0.00010 -0.00013 -0.00002 0.00279 D148 -0.00119 0.00000 -0.00002 0.00006 0.00004 -0.00115 D149 -3.13749 0.00000 0.00002 0.00005 0.00008 -3.13741 D150 3.13626 0.00000 -0.00009 0.00015 0.00005 3.13631 D151 -0.00004 0.00000 -0.00005 0.00014 0.00009 0.00005 D152 3.10477 -0.00000 -0.00028 -0.00007 -0.00035 3.10442 D153 -0.02618 -0.00000 -0.00037 0.00002 -0.00035 -0.02653 D154 0.01796 0.00000 -0.00003 0.00007 0.00004 0.01800 D155 -3.11299 0.00000 -0.00011 0.00016 0.00004 -3.11294 D156 -3.12108 0.00000 0.00025 0.00009 0.00034 -3.12074 D157 0.00496 0.00000 0.00011 0.00013 0.00024 0.00519 D158 -0.03211 -0.00000 0.00000 -0.00005 -0.00005 -0.03215 D159 3.09393 -0.00000 -0.00014 -0.00000 -0.00015 3.09379 D160 0.00565 -0.00000 0.00003 -0.00004 -0.00001 0.00564 D161 -3.13501 0.00000 -0.00003 0.00009 0.00006 -3.13495 D162 3.13674 -0.00000 0.00011 -0.00013 -0.00002 3.13672 D163 -0.00392 0.00000 0.00005 -0.00000 0.00005 -0.00386 D164 -0.01553 -0.00000 -0.00001 -0.00000 -0.00001 -0.01555 D165 3.13786 0.00000 -0.00002 0.00002 0.00001 3.13786 D166 3.12511 -0.00000 0.00005 -0.00014 -0.00008 3.12503 D167 -0.00468 -0.00000 0.00005 -0.00011 -0.00006 -0.00474 D168 0.00145 0.00000 -0.00001 0.00002 0.00001 0.00146 D169 -3.12783 -0.00000 0.00005 -0.00008 -0.00003 -3.12786 D170 3.13125 -0.00000 -0.00001 -0.00001 -0.00001 3.13124 D171 0.00197 -0.00000 0.00006 -0.00011 -0.00005 0.00192 D172 0.02259 0.00000 0.00001 0.00001 0.00002 0.02261 D173 -3.10337 0.00000 0.00016 -0.00004 0.00012 -3.10325 D174 -3.13124 0.00000 -0.00005 0.00011 0.00006 -3.13117 D175 0.02599 0.00000 0.00010 0.00006 0.00016 0.02615 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003670 0.001800 NO RMS Displacement 0.000562 0.001200 YES Predicted change in Energy=-8.074237D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H20PRhS6 Framework group C1[X(C23H20PRhS6)] Deg. of freedom 147 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 16 0 -1.388590 -0.329119 -1.898281 2 16 0 -2.503056 1.302084 -1.455056 3 16 0 -4.410328 0.645898 -1.014749 4 16 0 -4.467809 0.510712 1.022373 5 16 0 -3.360539 -1.153499 1.520557 6 16 0 -1.419404 -0.562855 1.682005 7 15 0 1.240773 0.373891 0.055629 8 6 0 1.396009 -2.915170 0.046743 9 6 0 0.926089 -2.915530 -1.313394 10 6 0 -0.454235 -3.319438 -1.289499 11 6 0 -0.844813 -3.540433 0.057916 12 6 0 0.305052 -3.283075 0.892602 13 6 0 2.007376 0.552977 1.703240 14 6 0 1.919030 -0.460112 2.671851 15 6 0 2.559577 -0.316158 3.910340 16 6 0 3.295478 0.839772 4.188476 17 6 0 3.392813 1.856778 3.226560 18 6 0 2.751435 1.717023 1.994320 19 6 0 0.582738 2.047322 -0.255496 20 6 0 -0.100336 2.699103 0.792172 21 6 0 -0.689830 3.949115 0.584149 22 6 0 -0.613063 4.562512 -0.672993 23 6 0 0.063538 3.922922 -1.718226 24 6 0 0.658358 2.672039 -1.513463 25 6 0 2.648634 0.139463 -1.093091 26 6 0 3.984702 0.094110 -0.652492 27 6 0 5.023482 -0.131935 -1.566355 28 6 0 4.744564 -0.307927 -2.925118 29 6 0 3.415619 -0.276359 -3.371791 30 6 0 2.375769 -0.068169 -2.462625 31 1 0 2.400966 -2.645809 0.376311 32 1 0 1.515340 -2.690239 -2.199458 33 1 0 -1.110069 -3.371898 -2.157713 34 1 0 -1.840126 -3.811027 0.405132 35 1 0 0.323832 -3.347786 1.979087 36 1 0 1.334651 -1.358112 2.464636 37 1 0 2.475643 -1.108888 4.657629 38 1 0 3.792594 0.953398 5.155237 39 1 0 3.968681 2.760947 3.438848 40 1 0 2.831773 2.509939 1.243815 41 1 0 -0.168259 2.225820 1.775318 42 1 0 -1.211584 4.443487 1.407422 43 1 0 -1.075198 5.539558 -0.835847 44 1 0 0.134909 4.398168 -2.699816 45 1 0 1.184753 2.191150 -2.339464 46 1 0 4.224553 0.224319 0.404655 47 1 0 6.054943 -0.170458 -1.207048 48 1 0 5.557580 -0.480456 -3.634853 49 1 0 3.186608 -0.425693 -4.429953 50 1 0 1.337006 -0.079868 -2.808475 51 45 0 -0.196055 -1.401987 -0.154275 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1335919 0.0910824 0.0863232 Standard basis: def2TZVPP (5D, 7F) There are 1535 symmetry adapted cartesian basis functions of A symmetry. There are 1343 symmetry adapted basis functions of A symmetry. 1343 basis functions, 2095 primitive gaussians, 1535 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 5026.3651068927 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 51. 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= 118828 NPrTT= 347352 LenC2= 97890 LenP2D= 195953. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1343 RedAO= T EigKep= 5.68D-06 NBF= 1343 NBsUse= 1343 1.00D-06 EigRej= -1.00D+00 NBFU= 1343 Defaulting to unpruned grid for atomic number 45. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000249 -0.000046 -0.000048 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Inv3: Mode=1 IEnd= 47211267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2908. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3430 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2908. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1857 1021. Error on total polarization charges = 0.02295 SCF Done: E(RMN15L) = -3728.66378024 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0226 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 118828 NPrTT= 347352 LenC2= 97890 LenP2D= 195953. 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=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007635 -0.000017577 -0.000000610 2 16 -0.000006026 -0.000010565 0.000001376 3 16 -0.000005287 0.000002073 0.000022199 4 16 0.000001823 -0.000002370 -0.000013796 5 16 0.000007278 -0.000007509 0.000005688 6 16 0.000004504 0.000005396 0.000003121 7 15 0.000000006 -0.000017151 -0.000010212 8 6 0.000001948 -0.000006145 -0.000028155 9 6 0.000015472 -0.000008468 0.000018186 10 6 0.000016384 -0.000004288 -0.000014484 11 6 -0.000004252 -0.000016026 -0.000016909 12 6 0.000009341 -0.000004883 0.000006852 13 6 -0.000008307 0.000000732 -0.000001421 14 6 0.000004159 0.000001076 -0.000004560 15 6 0.000006332 0.000004133 -0.000004101 16 6 0.000006875 0.000002074 -0.000008630 17 6 0.000003665 -0.000001281 -0.000002917 18 6 0.000005430 0.000007707 0.000004961 19 6 -0.000013951 0.000006879 0.000000318 20 6 0.000007359 -0.000000853 -0.000003822 21 6 -0.000006172 -0.000010331 0.000003561 22 6 -0.000005305 -0.000001358 0.000000372 23 6 -0.000003713 0.000004225 0.000006428 24 6 -0.000002874 0.000004613 0.000003220 25 6 0.000000019 0.000004914 -0.000014317 26 6 0.000005718 0.000007210 0.000000758 27 6 0.000003033 0.000006151 -0.000016907 28 6 -0.000010017 0.000004736 0.000002513 29 6 0.000009521 -0.000004651 -0.000002117 30 6 -0.000013718 -0.000001121 0.000014006 31 1 -0.000000575 -0.000003400 0.000003099 32 1 -0.000008994 0.000004974 -0.000003756 33 1 -0.000009968 -0.000005018 0.000011311 34 1 0.000002861 -0.000000550 0.000005985 35 1 0.000000284 -0.000001821 0.000003360 36 1 0.000006015 0.000002534 0.000005549 37 1 0.000005946 0.000002641 -0.000000061 38 1 0.000002593 0.000001683 -0.000000608 39 1 -0.000000668 0.000003815 -0.000003776 40 1 -0.000001059 -0.000001201 -0.000000185 41 1 -0.000002261 0.000001251 0.000001495 42 1 -0.000000354 0.000002612 0.000000023 43 1 -0.000005296 -0.000000831 0.000003336 44 1 -0.000007704 -0.000006703 -0.000004151 45 1 -0.000004188 0.000002736 0.000001841 46 1 -0.000002908 -0.000000559 -0.000006195 47 1 -0.000002286 0.000001580 0.000000820 48 1 -0.000005204 0.000002509 -0.000007231 49 1 -0.000004506 0.000004340 -0.000001929 50 1 0.000004854 -0.000000062 -0.000004738 51 45 -0.000003466 0.000042128 0.000045210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045210 RMS 0.000008763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016131 RMS 0.000003731 Search for a local minimum. Step number 12 out of a maximum of 306 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 1 2 3 4 5 6 7 8 9 10 11 12 DE= -3.60D-07 DEPred=-8.07D-08 R= 4.46D+00 Trust test= 4.46D+00 RLast= 3.96D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 1 0 0 1 1 0 -1 0 Eigenvalues --- 0.00151 0.00446 0.00682 0.00692 0.01083 Eigenvalues --- 0.01546 0.01640 0.01760 0.01889 0.01912 Eigenvalues --- 0.02003 0.02012 0.02027 0.02039 0.02052 Eigenvalues --- 0.02065 0.02067 0.02070 0.02080 0.02081 Eigenvalues --- 0.02085 0.02088 0.02089 0.02091 0.02091 Eigenvalues --- 0.02095 0.02097 0.02103 0.02104 0.02140 Eigenvalues --- 0.02162 0.02223 0.02306 0.02547 0.02888 Eigenvalues --- 0.02977 0.03060 0.03264 0.03366 0.03453 Eigenvalues --- 0.03513 0.03614 0.03683 0.03721 0.03750 Eigenvalues --- 0.04204 0.04518 0.05010 0.05111 0.05536 Eigenvalues --- 0.06128 0.06747 0.08569 0.09028 0.10175 Eigenvalues --- 0.10578 0.11233 0.12055 0.13383 0.13846 Eigenvalues --- 0.14858 0.15915 0.15991 0.15997 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16025 0.16087 Eigenvalues --- 0.16136 0.16502 0.16909 0.18316 0.18615 Eigenvalues --- 0.19094 0.20823 0.21998 0.22000 0.22004 Eigenvalues --- 0.22019 0.22037 0.22176 0.23430 0.23560 Eigenvalues --- 0.23589 0.23946 0.24409 0.24457 0.25396 Eigenvalues --- 0.25673 0.27390 0.28264 0.28754 0.29625 Eigenvalues --- 0.30240 0.30536 0.30953 0.31243 0.31670 Eigenvalues --- 0.32728 0.33385 0.34230 0.34332 0.34453 Eigenvalues --- 0.34467 0.34471 0.34477 0.34478 0.34479 Eigenvalues --- 0.34480 0.34491 0.34507 0.34550 0.34576 Eigenvalues --- 0.34652 0.34781 0.34886 0.34983 0.35014 Eigenvalues --- 0.35106 0.35518 0.35739 0.37074 0.40979 Eigenvalues --- 0.41053 0.41256 0.41450 0.41620 0.41753 Eigenvalues --- 0.44520 0.44591 0.44626 0.44976 0.45067 Eigenvalues --- 0.45150 0.45555 0.45598 0.45698 0.45886 Eigenvalues --- 0.45988 0.46112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.46481819D-08. 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 DidBck=F Rises=F RFO-DIIS coefs: 1.17895 -0.02654 -0.26840 0.11598 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020788 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.82608 -0.00000 -0.00002 0.00000 -0.00002 3.82606 R2 4.47779 -0.00001 0.00002 -0.00004 -0.00003 4.47776 R3 3.90133 -0.00000 0.00005 -0.00001 0.00004 3.90137 R4 3.85960 -0.00002 -0.00002 -0.00004 -0.00006 3.85954 R5 3.89294 0.00001 0.00001 0.00001 0.00002 3.89297 R6 3.84638 -0.00000 -0.00001 -0.00000 -0.00001 3.84637 R7 4.46098 -0.00000 -0.00005 -0.00001 -0.00006 4.46091 R8 3.45069 0.00000 0.00001 -0.00000 0.00001 3.45070 R9 3.44852 0.00002 0.00001 0.00003 0.00003 3.44855 R10 3.46216 0.00001 0.00001 0.00001 0.00003 3.46219 R11 4.33497 0.00000 -0.00007 -0.00002 -0.00009 4.33488 R12 2.71937 -0.00001 -0.00001 -0.00002 -0.00003 2.71934 R13 2.69974 0.00001 0.00001 0.00001 0.00001 2.69976 R14 2.06241 -0.00000 -0.00000 -0.00000 -0.00001 2.06240 R15 4.16803 0.00000 0.00005 0.00005 0.00010 4.16813 R16 2.71819 -0.00000 -0.00000 0.00000 -0.00000 2.71819 R17 2.05545 -0.00000 0.00000 -0.00000 -0.00000 2.05545 R18 4.18034 0.00000 0.00006 0.00004 0.00009 4.18044 R19 2.68375 -0.00000 -0.00001 -0.00001 -0.00002 2.68374 R20 2.05856 -0.00000 0.00000 -0.00000 -0.00000 2.05856 R21 4.23906 0.00001 0.00006 0.00007 0.00013 4.23919 R22 2.72876 0.00000 -0.00001 0.00001 0.00000 2.72876 R23 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R24 4.24195 0.00001 0.00005 0.00008 0.00013 4.24208 R25 2.05710 0.00000 0.00000 0.00000 0.00001 2.05711 R26 4.17692 0.00001 0.00005 0.00004 0.00009 4.17700 R27 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65394 R28 2.66803 0.00001 0.00000 0.00001 0.00001 2.66804 R29 2.64891 -0.00000 -0.00000 0.00000 0.00000 2.64891 R30 2.06218 -0.00000 0.00000 -0.00001 -0.00000 2.06218 R31 2.64230 -0.00000 -0.00001 -0.00000 -0.00001 2.64229 R32 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R33 2.65172 -0.00000 0.00000 -0.00000 -0.00000 2.65172 R34 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R35 2.63839 -0.00000 -0.00000 -0.00000 -0.00001 2.63839 R36 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R37 2.06873 -0.00000 -0.00000 -0.00000 -0.00000 2.06873 R38 2.66513 -0.00000 0.00001 -0.00001 -0.00000 2.66513 R39 2.65805 -0.00000 -0.00001 -0.00000 -0.00001 2.65805 R40 2.64110 -0.00000 -0.00000 -0.00000 -0.00000 2.64109 R41 2.06594 -0.00000 0.00000 0.00000 0.00000 2.06594 R42 2.64734 -0.00000 -0.00000 0.00000 0.00000 2.64734 R43 2.06526 -0.00000 -0.00000 0.00000 -0.00000 2.06526 R44 2.64520 -0.00000 -0.00000 -0.00000 -0.00000 2.64519 R45 2.06552 0.00000 0.00000 -0.00000 0.00000 2.06552 R46 2.64592 -0.00000 -0.00000 0.00000 -0.00000 2.64592 R47 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R48 2.06199 -0.00000 -0.00000 -0.00000 -0.00001 2.06198 R49 2.65993 0.00000 0.00000 0.00001 0.00001 2.65994 R50 2.66792 -0.00001 0.00000 -0.00001 -0.00001 2.66791 R51 2.64920 0.00000 0.00000 0.00000 0.00001 2.64920 R52 2.06322 -0.00000 -0.00000 -0.00000 -0.00001 2.06321 R53 2.64224 -0.00001 -0.00001 -0.00000 -0.00001 2.64223 R54 2.06534 0.00000 0.00000 -0.00000 0.00000 2.06534 R55 2.65007 -0.00001 0.00000 -0.00001 -0.00001 2.65006 R56 2.06533 0.00000 -0.00000 0.00000 0.00000 2.06533 R57 2.63968 0.00001 -0.00001 0.00001 0.00001 2.63969 R58 2.06530 -0.00000 -0.00000 0.00000 -0.00000 2.06530 R59 2.06904 -0.00001 -0.00000 -0.00001 -0.00001 2.06903 A1 2.07223 0.00000 0.00001 0.00003 0.00003 2.07227 A2 1.87458 0.00001 0.00000 0.00004 0.00004 1.87463 A3 1.83357 -0.00000 -0.00002 0.00000 -0.00001 1.83356 A4 1.85412 0.00001 0.00000 0.00002 0.00002 1.85414 A5 1.87272 -0.00000 -0.00001 0.00000 -0.00001 1.87271 A6 1.90643 -0.00000 -0.00001 -0.00002 -0.00003 1.90640 A7 1.78778 -0.00000 -0.00001 -0.00005 -0.00006 1.78771 A8 1.82934 -0.00001 -0.00001 -0.00000 -0.00002 1.82933 A9 2.00583 0.00000 0.00000 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2.13097 -0.00000 -0.00004 -0.00001 -0.00005 2.13092 A29 1.88782 -0.00000 -0.00000 -0.00001 -0.00001 1.88781 A30 2.20566 0.00000 -0.00001 0.00003 0.00002 2.20568 A31 2.18962 -0.00000 0.00002 -0.00002 -0.00000 2.18961 A32 2.12613 -0.00000 -0.00004 0.00000 -0.00004 2.12609 A33 2.12369 0.00001 -0.00001 0.00001 0.00001 2.12369 A34 2.08074 -0.00000 -0.00000 -0.00001 -0.00001 2.08074 A35 2.07797 -0.00001 0.00001 -0.00001 -0.00000 2.07797 A36 2.10197 -0.00000 -0.00001 -0.00000 -0.00001 2.10196 A37 2.09017 0.00001 0.00000 0.00002 0.00002 2.09019 A38 2.09092 -0.00000 0.00001 -0.00002 -0.00002 2.09091 A39 2.09573 0.00000 -0.00000 0.00001 0.00001 2.09574 A40 2.08824 -0.00000 0.00001 -0.00000 0.00000 2.08824 A41 2.09921 -0.00000 -0.00000 -0.00001 -0.00001 2.09919 A42 2.09360 -0.00000 0.00001 -0.00001 0.00000 2.09360 A43 2.09585 -0.00000 -0.00000 -0.00001 -0.00001 2.09583 A44 2.09374 0.00000 -0.00000 0.00001 0.00001 2.09375 A45 2.09509 -0.00000 -0.00000 -0.00000 -0.00001 2.09508 A46 2.09791 0.00000 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2.09850 A65 2.08528 -0.00001 -0.00000 -0.00002 -0.00003 2.08525 A66 2.09988 0.00000 0.00000 0.00001 0.00001 2.09989 A67 2.10274 -0.00000 0.00000 0.00000 0.00000 2.10274 A68 2.08055 -0.00000 -0.00001 -0.00001 -0.00001 2.08054 A69 2.13799 -0.00001 -0.00003 -0.00002 -0.00005 2.13794 A70 2.06977 0.00001 0.00002 0.00002 0.00004 2.06981 A71 2.07415 -0.00000 -0.00000 -0.00000 -0.00000 2.07415 A72 2.09958 0.00000 0.00000 0.00001 0.00001 2.09959 A73 2.10338 -0.00000 -0.00000 -0.00001 -0.00002 2.10336 A74 2.08017 0.00000 0.00000 0.00001 0.00001 2.08018 A75 2.10130 -0.00000 -0.00000 -0.00001 -0.00001 2.10129 A76 2.08367 -0.00000 0.00000 -0.00003 -0.00002 2.08365 A77 2.09822 0.00001 0.00000 0.00003 0.00003 2.09825 A78 2.08948 0.00000 0.00000 -0.00000 0.00000 2.08948 A79 2.09734 0.00000 0.00000 0.00002 0.00002 2.09735 A80 2.09631 -0.00000 -0.00000 -0.00002 -0.00002 2.09629 A81 2.09612 0.00000 0.00000 0.00001 0.00001 2.09614 A82 2.09889 -0.00000 -0.00000 -0.00000 -0.00001 2.09888 A83 2.08811 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0.00002 1.83373 A102 2.46566 0.00000 -0.00001 -0.00001 -0.00002 2.46564 A103 2.71376 0.00001 0.00006 0.00003 0.00009 2.71385 A104 2.06405 0.00001 0.00008 0.00004 0.00012 2.06417 A105 1.09592 -0.00000 -0.00002 -0.00002 -0.00004 1.09588 A106 1.10003 -0.00000 -0.00002 -0.00002 -0.00003 1.10000 A107 1.09768 -0.00000 -0.00002 -0.00002 -0.00004 1.09764 A108 1.10502 -0.00000 -0.00002 -0.00001 -0.00003 1.10500 A109 1.09092 -0.00000 -0.00002 -0.00001 -0.00003 1.09088 D1 -1.59503 0.00000 -0.00017 0.00010 -0.00007 -1.59510 D2 0.34973 -0.00000 0.00022 -0.00007 0.00016 0.34988 D3 -1.20393 0.00000 0.00015 -0.00004 0.00010 -1.20382 D4 -2.91586 -0.00001 0.00005 -0.00009 -0.00003 -2.91589 D5 -3.04829 -0.00000 0.00013 -0.00005 0.00009 -3.04820 D6 2.61401 0.00000 0.00016 -0.00004 0.00012 2.61413 D7 2.10437 0.00000 0.00017 -0.00001 0.00016 2.10453 D8 2.27010 0.00001 0.00015 0.00004 0.00019 2.27029 D9 1.68260 -0.00001 -0.00012 -0.00004 -0.00016 1.68244 D10 -1.28563 0.00001 0.00009 -0.00003 0.00006 -1.28557 D11 1.51616 0.00001 0.00010 0.00004 0.00013 1.51630 D12 -1.88621 0.00000 -0.00008 0.00005 -0.00003 -1.88625 D13 1.05964 -0.00000 -0.00014 -0.00000 -0.00015 1.05949 D14 2.65955 -0.00000 -0.00012 -0.00001 -0.00013 2.65943 D15 -1.98258 0.00000 0.00000 0.00002 0.00002 -1.98256 D16 -1.42099 -0.00000 0.00015 -0.00001 0.00014 -1.42085 D17 -0.58055 0.00000 -0.00000 0.00003 0.00003 -0.58053 D18 -0.90062 0.00000 -0.00004 0.00003 -0.00002 -0.90063 D19 -1.56001 0.00000 -0.00004 0.00003 -0.00001 -1.56002 D20 2.45614 0.00000 -0.00011 0.00008 -0.00003 2.45611 D21 -0.72853 -0.00000 -0.00012 0.00003 -0.00009 -0.72861 D22 -1.88491 -0.00000 -0.00007 0.00007 0.00000 -1.88491 D23 1.21361 -0.00000 -0.00008 0.00002 -0.00006 1.21355 D24 0.20196 0.00000 -0.00015 0.00015 -0.00000 0.20196 D25 -2.98270 0.00000 -0.00016 0.00010 -0.00006 -2.98276 D26 -0.77717 -0.00000 -0.00014 0.00006 -0.00008 -0.77726 D27 2.43413 -0.00000 -0.00018 0.00001 -0.00017 2.43396 D28 -2.69440 0.00000 -0.00014 0.00008 -0.00006 -2.69445 D29 0.51690 0.00000 -0.00018 0.00004 -0.00014 0.51676 D30 1.44384 -0.00000 -0.00012 -0.00001 -0.00014 1.44371 D31 -1.62804 -0.00000 -0.00016 -0.00006 -0.00022 -1.62826 D32 0.02454 0.00000 0.00027 0.00005 0.00032 0.02486 D33 3.11108 0.00000 0.00009 0.00008 0.00016 3.11125 D34 1.91252 -0.00000 0.00027 -0.00001 0.00026 1.91279 D35 -1.28412 -0.00000 0.00009 0.00002 0.00010 -1.28401 D36 -2.13076 -0.00000 0.00031 0.00003 0.00034 -2.13042 D37 0.95578 -0.00000 0.00012 0.00006 0.00018 0.95596 D38 2.69492 0.00001 -0.00000 0.00004 0.00004 2.69497 D39 0.97338 0.00000 0.00004 -0.00001 0.00004 0.97342 D40 -1.17619 -0.00000 -0.00003 -0.00002 -0.00005 -1.17625 D41 -1.82168 -0.00000 -0.00004 -0.00002 -0.00006 -1.82173 D42 -2.04684 -0.00000 -0.00010 -0.00005 -0.00015 -2.04699 D43 -0.82978 -0.00000 -0.00012 -0.00008 -0.00020 -0.82999 D44 -0.64431 0.00000 -0.00004 -0.00003 -0.00007 -0.64438 D45 0.58299 0.00001 -0.00002 0.00015 0.00012 0.58312 D46 -1.13855 0.00001 0.00002 0.00010 0.00012 -1.13843 D47 2.99506 0.00000 -0.00005 0.00008 0.00003 2.99509 D48 2.34958 0.00000 -0.00006 0.00008 0.00002 2.34960 D49 2.12442 -0.00000 -0.00012 0.00005 -0.00007 2.12435 D50 -2.94171 0.00000 -0.00014 0.00002 -0.00012 -2.94183 D51 -2.75624 0.00000 -0.00006 0.00007 0.00001 -2.75623 D52 -1.54200 0.00000 -0.00006 0.00008 0.00002 -1.54198 D53 3.01964 0.00000 -0.00001 0.00003 0.00002 3.01966 D54 0.87007 -0.00000 -0.00009 0.00001 -0.00007 0.86999 D55 0.22459 -0.00000 -0.00009 0.00001 -0.00008 0.22451 D56 -0.00058 -0.00000 -0.00016 -0.00002 -0.00017 -0.00075 D57 1.21648 -0.00000 -0.00018 -0.00005 -0.00022 1.21626 D58 1.40196 -0.00000 -0.00010 0.00001 -0.00009 1.40186 D59 -0.02408 -0.00000 0.00000 -0.00002 -0.00002 -0.02411 D60 -3.12755 -0.00000 -0.00009 -0.00005 -0.00015 -3.12770 D61 -3.13071 -0.00000 -0.00001 -0.00004 -0.00005 -3.13076 D62 0.04901 -0.00000 -0.00011 -0.00006 -0.00017 0.04884 D63 0.01955 0.00000 -0.00000 0.00003 0.00003 0.01957 D64 -3.10874 0.00000 0.00003 -0.00000 0.00003 -3.10871 D65 3.12611 0.00000 0.00001 0.00004 0.00005 3.12617 D66 -0.00217 0.00000 0.00005 0.00001 0.00006 -0.00211 D67 1.90267 0.00001 0.00014 0.00008 0.00022 1.90289 D68 -1.38550 0.00000 -0.00007 0.00006 -0.00001 -1.38551 D69 0.20551 -0.00000 0.00006 0.00006 0.00012 0.20563 D70 2.77908 0.00000 0.00001 0.00003 0.00004 2.77912 D71 -2.77735 -0.00000 0.00000 0.00002 0.00003 -2.77733 D72 0.01968 0.00000 -0.00000 0.00001 0.00001 0.01970 D73 3.08642 -0.00000 -0.00000 -0.00001 -0.00001 3.08641 D74 3.12320 0.00000 0.00009 0.00004 0.00014 3.12334 D75 -0.09325 0.00000 0.00009 0.00002 0.00011 -0.09313 D76 0.87707 0.00000 0.00008 -0.00003 0.00005 0.87712 D77 -2.92929 0.00000 -0.00021 -0.00001 -0.00022 -2.92951 D78 -0.77666 -0.00000 0.00008 -0.00001 0.00007 -0.77659 D79 2.76573 -0.00001 0.00000 -0.00005 -0.00005 2.76568 D80 -2.77378 -0.00000 0.00000 -0.00006 -0.00006 -2.77383 D81 -0.00772 -0.00000 0.00000 0.00000 0.00000 -0.00771 D82 3.09032 -0.00000 -0.00003 -0.00002 -0.00005 3.09027 D83 -3.07412 0.00000 0.00000 0.00002 0.00002 -3.07410 D84 0.02392 -0.00000 -0.00003 -0.00001 -0.00004 0.02388 D85 -0.16467 -0.00000 0.00005 -0.00010 -0.00006 -0.16472 D86 1.56680 -0.00001 -0.00008 -0.00008 -0.00016 1.56664 D87 -1.73262 0.00000 0.00012 -0.00003 0.00009 -1.73253 D88 -2.76348 -0.00000 0.00001 -0.00008 -0.00007 -2.76355 D89 2.77410 -0.00000 0.00001 -0.00008 -0.00007 2.77403 D90 -0.00735 -0.00000 0.00000 -0.00002 -0.00002 -0.00737 D91 3.12109 0.00000 -0.00003 0.00001 -0.00002 3.12106 D92 -3.10558 0.00000 0.00003 0.00000 0.00004 -3.10554 D93 0.02286 0.00000 -0.00000 0.00003 0.00003 0.02290 D94 -1.17985 -0.00000 -0.00000 -0.00007 -0.00007 -1.17992 D95 0.59898 -0.00000 -0.00007 -0.00001 -0.00008 0.59890 D96 2.37296 0.00000 0.00011 0.00006 0.00017 2.37313 D97 2.76277 0.00000 0.00001 -0.00001 0.00001 2.76278 D98 -2.77163 -0.00000 0.00001 -0.00001 -0.00001 -2.77164 D99 -2.37098 -0.00000 -0.00001 -0.00006 -0.00007 -2.37105 D100 -0.42385 0.00000 -0.00010 0.00005 -0.00005 -0.42390 D101 1.14996 -0.00000 0.00001 0.00004 0.00006 1.15002 D102 2.78082 0.00000 -0.00001 0.00003 0.00001 2.78083 D103 -2.76050 0.00000 -0.00002 0.00002 0.00000 -2.76050 D104 3.09980 -0.00000 0.00000 -0.00008 -0.00008 3.09972 D105 -0.05887 -0.00000 0.00003 -0.00009 -0.00007 -0.05893 D106 0.00122 -0.00000 0.00002 -0.00004 -0.00002 0.00119 D107 3.12573 -0.00000 0.00004 -0.00005 -0.00001 3.12572 D108 -3.09686 0.00000 0.00001 0.00008 0.00008 -3.09678 D109 0.03528 0.00000 0.00000 0.00006 0.00006 0.03534 D110 0.00280 0.00000 -0.00001 0.00004 0.00003 0.00283 D111 3.13494 0.00000 -0.00001 0.00002 0.00001 3.13494 D112 -0.00260 -0.00000 -0.00001 0.00002 0.00000 -0.00259 D113 3.13299 -0.00000 -0.00002 0.00000 -0.00002 3.13297 D114 -3.12710 -0.00000 -0.00004 0.00002 -0.00001 -3.12712 D115 0.00848 -0.00000 -0.00004 0.00001 -0.00003 0.00845 D116 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 D117 3.13851 -0.00000 -0.00003 -0.00002 -0.00004 3.13846 D118 -3.13557 0.00000 0.00001 0.00003 0.00003 -3.13554 D119 0.00296 -0.00000 -0.00002 0.00000 -0.00002 0.00294 D120 0.00403 -0.00000 0.00001 -0.00002 -0.00001 0.00402 D121 -3.13929 -0.00000 -0.00002 -0.00002 -0.00004 -3.13933 D122 -3.13451 0.00000 0.00004 0.00001 0.00005 -3.13446 D123 0.00535 0.00000 0.00001 0.00000 0.00002 0.00537 D124 -0.00543 -0.00000 -0.00000 -0.00001 -0.00001 -0.00544 D125 -3.13754 0.00000 0.00000 0.00001 0.00001 -3.13753 D126 3.13789 0.00000 0.00002 0.00000 0.00002 3.13791 D127 0.00577 0.00000 0.00002 0.00002 0.00004 0.00582 D128 -3.07782 -0.00000 0.00001 -0.00001 -0.00001 -3.07783 D129 0.06626 -0.00000 -0.00001 -0.00003 -0.00005 0.06621 D130 -0.00330 0.00000 0.00004 0.00003 0.00008 -0.00323 D131 3.14078 0.00000 0.00003 0.00001 0.00004 3.14081 D132 3.07192 -0.00000 -0.00000 0.00001 0.00000 3.07192 D133 -0.07508 0.00000 0.00000 0.00000 0.00000 -0.07507 D134 0.00061 -0.00000 -0.00004 -0.00004 -0.00008 0.00053 D135 3.13680 -0.00000 -0.00003 -0.00004 -0.00008 3.13673 D136 0.00654 -0.00000 -0.00002 -0.00001 -0.00003 0.00651 D137 -3.13653 0.00000 0.00001 0.00002 0.00002 -3.13651 D138 -3.13754 0.00000 -0.00000 0.00001 0.00001 -3.13753 D139 0.00258 0.00000 0.00003 0.00004 0.00006 0.00264 D140 -0.00702 -0.00000 -0.00001 -0.00000 -0.00001 -0.00704 D141 3.14028 0.00000 0.00001 -0.00000 0.00001 3.14029 D142 3.13605 -0.00000 -0.00004 -0.00003 -0.00007 3.13599 D143 0.00018 -0.00000 -0.00002 -0.00003 -0.00005 0.00013 D144 0.00434 0.00000 0.00002 -0.00001 0.00001 0.00435 D145 -3.13309 -0.00000 -0.00002 -0.00003 -0.00005 -3.13314 D146 3.14022 -0.00000 -0.00000 -0.00001 -0.00001 3.14021 D147 0.00279 -0.00000 -0.00004 -0.00003 -0.00007 0.00272 D148 -0.00115 0.00000 0.00001 0.00003 0.00004 -0.00112 D149 -3.13741 0.00000 0.00000 0.00003 0.00004 -3.13738 D150 3.13631 0.00000 0.00004 0.00005 0.00009 3.13640 D151 0.00005 0.00000 0.00004 0.00005 0.00009 0.00014 D152 3.10442 -0.00000 -0.00014 0.00000 -0.00014 3.10428 D153 -0.02653 0.00000 -0.00012 0.00003 -0.00009 -0.02662 D154 0.01800 0.00000 0.00004 -0.00002 0.00002 0.01802 D155 -3.11294 0.00000 0.00007 -0.00000 0.00007 -3.11287 D156 -3.12074 0.00000 0.00014 -0.00001 0.00012 -3.12062 D157 0.00519 0.00000 0.00010 0.00001 0.00011 0.00530 D158 -0.03215 -0.00000 -0.00004 0.00002 -0.00003 -0.03218 D159 3.09379 0.00000 -0.00008 0.00004 -0.00005 3.09374 D160 0.00564 0.00000 -0.00001 0.00001 0.00000 0.00564 D161 -3.13495 0.00000 0.00004 0.00003 0.00006 -3.13489 D162 3.13672 -0.00000 -0.00004 -0.00001 -0.00005 3.13667 D163 -0.00386 0.00000 0.00001 0.00001 0.00001 -0.00385 D164 -0.01555 -0.00000 -0.00002 0.00001 -0.00001 -0.01556 D165 3.13786 0.00000 0.00001 0.00000 0.00001 3.13787 D166 3.12503 -0.00000 -0.00007 -0.00001 -0.00008 3.12495 D167 -0.00474 -0.00000 -0.00004 -0.00001 -0.00005 -0.00480 D168 0.00146 -0.00000 0.00002 -0.00002 0.00000 0.00146 D169 -3.12786 -0.00000 -0.00001 -0.00002 -0.00003 -3.12789 D170 3.13124 -0.00000 -0.00001 -0.00001 -0.00002 3.13122 D171 0.00192 -0.00000 -0.00004 -0.00002 -0.00005 0.00187 D172 0.02261 0.00000 0.00002 0.00000 0.00002 0.02263 D173 -3.10325 -0.00000 0.00005 -0.00002 0.00004 -3.10321 D174 -3.13117 0.00000 0.00004 0.00001 0.00005 -3.13112 D175 0.02615 0.00000 0.00008 -0.00001 0.00007 0.02622 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001353 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-2.215625D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0247 -DE/DX = 0.0 ! ! R2 R(1,51) 2.3695 -DE/DX = 0.0 ! ! R3 R(2,3) 2.0645 -DE/DX = 0.0 ! ! R4 R(3,4) 2.0424 -DE/DX = 0.0 ! ! R5 R(4,5) 2.0601 -DE/DX = 0.0 ! ! R6 R(5,6) 2.0354 -DE/DX = 0.0 ! ! R7 R(6,51) 2.3606 -DE/DX = 0.0 ! ! R8 R(7,13) 1.826 -DE/DX = 0.0 ! ! R9 R(7,19) 1.8249 -DE/DX = 0.0 ! ! R10 R(7,25) 1.8321 -DE/DX = 0.0 ! ! R11 R(7,51) 2.294 -DE/DX = 0.0 ! ! R12 R(8,9) 1.439 -DE/DX = 0.0 ! ! R13 R(8,12) 1.4286 -DE/DX = 0.0 ! ! R14 R(8,31) 1.0914 -DE/DX = 0.0 ! ! R15 R(8,51) 2.2056 -DE/DX = 0.0 ! ! R16 R(9,10) 1.4384 -DE/DX = 0.0 ! ! R17 R(9,32) 1.0877 -DE/DX = 0.0 ! ! R18 R(9,51) 2.2121 -DE/DX = 0.0 ! ! R19 R(10,11) 1.4202 -DE/DX = 0.0 ! ! R20 R(10,33) 1.0893 -DE/DX = 0.0 ! ! R21 R(10,51) 2.2432 -DE/DX = 0.0 ! ! R22 R(11,12) 1.444 -DE/DX = 0.0 ! ! R23 R(11,34) 1.0883 -DE/DX = 0.0 ! ! R24 R(11,51) 2.2447 -DE/DX = 0.0 ! ! R25 R(12,35) 1.0886 -DE/DX = 0.0 ! ! R26 R(12,51) 2.2103 -DE/DX = 0.0 ! ! R27 R(13,14) 1.4044 -DE/DX = 0.0 ! ! R28 R(13,18) 1.4119 -DE/DX = 0.0 ! ! R29 R(14,15) 1.4017 -DE/DX = 0.0 ! ! R30 R(14,36) 1.0913 -DE/DX = 0.0 ! ! R31 R(15,16) 1.3982 -DE/DX = 0.0 ! ! R32 R(15,37) 1.0927 -DE/DX = 0.0 ! ! R33 R(16,17) 1.4032 -DE/DX = 0.0 ! ! R34 R(16,38) 1.093 -DE/DX = 0.0 ! ! R35 R(17,18) 1.3962 -DE/DX = 0.0 ! ! R36 R(17,39) 1.0928 -DE/DX = 0.0 ! ! R37 R(18,40) 1.0947 -DE/DX = 0.0 ! ! R38 R(19,20) 1.4103 -DE/DX = 0.0 ! ! R39 R(19,24) 1.4066 -DE/DX = 0.0 ! ! R40 R(20,21) 1.3976 -DE/DX = 0.0 ! ! R41 R(20,41) 1.0932 -DE/DX = 0.0 ! ! R42 R(21,22) 1.4009 -DE/DX = 0.0 ! ! R43 R(21,42) 1.0929 -DE/DX = 0.0 ! ! R44 R(22,23) 1.3998 -DE/DX = 0.0 ! ! R45 R(22,43) 1.093 -DE/DX = 0.0 ! ! R46 R(23,24) 1.4002 -DE/DX = 0.0 ! ! R47 R(23,44) 1.0929 -DE/DX = 0.0 ! ! R48 R(24,45) 1.0912 -DE/DX = 0.0 ! ! R49 R(25,26) 1.4076 -DE/DX = 0.0 ! ! R50 R(25,30) 1.4118 -DE/DX = 0.0 ! ! R51 R(26,27) 1.4019 -DE/DX = 0.0 ! ! R52 R(26,46) 1.0918 -DE/DX = 0.0 ! ! R53 R(27,28) 1.3982 -DE/DX = 0.0 ! ! R54 R(27,47) 1.0929 -DE/DX = 0.0 ! ! R55 R(28,29) 1.4024 -DE/DX = 0.0 ! ! R56 R(28,48) 1.0929 -DE/DX = 0.0 ! ! R57 R(29,30) 1.3969 -DE/DX = 0.0 ! ! R58 R(29,49) 1.0929 -DE/DX = 0.0 ! ! R59 R(30,50) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,51) 118.7302 -DE/DX = 0.0 ! ! A2 A(1,2,3) 107.4058 -DE/DX = 0.0 ! ! A3 A(2,3,4) 105.0559 -DE/DX = 0.0 ! ! A4 A(3,4,5) 106.2332 -DE/DX = 0.0 ! ! A5 A(4,5,6) 107.2988 -DE/DX = 0.0 ! ! A6 A(5,6,51) 109.2305 -DE/DX = 0.0 ! ! A7 A(13,7,19) 102.432 -DE/DX = 0.0 ! ! A8 A(13,7,25) 104.8137 -DE/DX = 0.0 ! ! A9 A(13,7,51) 114.9256 -DE/DX = 0.0 ! ! A10 A(19,7,25) 106.7103 -DE/DX = 0.0 ! ! A11 A(19,7,51) 117.9336 -DE/DX = 0.0 ! ! A12 A(25,7,51) 108.9586 -DE/DX = 0.0 ! ! A13 A(9,8,12) 108.0702 -DE/DX = 0.0 ! ! A14 A(9,8,31) 125.8861 -DE/DX = 0.0 ! ! A15 A(12,8,31) 126.0103 -DE/DX = 0.0 ! ! A16 A(31,8,51) 121.5242 -DE/DX = 0.0 ! ! A17 A(8,9,10) 107.3218 -DE/DX = 0.0 ! ! A18 A(8,9,32) 126.3706 -DE/DX = 0.0 ! ! A19 A(10,9,32) 126.268 -DE/DX = 0.0 ! ! A20 A(32,9,51) 124.0515 -DE/DX = 0.0 ! ! A21 A(9,10,11) 108.8669 -DE/DX = 0.0 ! ! A22 A(9,10,33) 125.3113 -DE/DX = 0.0 ! ! A23 A(11,10,33) 125.6691 -DE/DX = 0.0 ! ! A24 A(33,10,51) 120.9171 -DE/DX = 0.0 ! ! A25 A(10,11,12) 107.559 -DE/DX = 0.0 ! ! A26 A(10,11,34) 126.3632 -DE/DX = 0.0 ! ! A27 A(12,11,34) 126.0262 -DE/DX = 0.0 ! ! A28 A(34,11,51) 122.0958 -DE/DX = 0.0 ! ! A29 A(8,12,11) 108.1643 -DE/DX = 0.0 ! ! A30 A(8,12,35) 126.3752 -DE/DX = 0.0 ! ! A31 A(11,12,35) 125.4558 -DE/DX = 0.0 ! ! A32 A(35,12,51) 121.8181 -DE/DX = 0.0 ! ! A33 A(7,13,14) 121.6783 -DE/DX = 0.0 ! ! A34 A(7,13,18) 119.2178 -DE/DX = 0.0 ! ! A35 A(14,13,18) 119.0588 -DE/DX = 0.0 ! ! A36 A(13,14,15) 120.4337 -DE/DX = 0.0 ! ! A37 A(13,14,36) 119.7579 -DE/DX = 0.0 ! ! A38 A(15,14,36) 119.8011 -DE/DX = 0.0 ! ! A39 A(14,15,16) 120.0763 -DE/DX = 0.0 ! ! A40 A(14,15,37) 119.6471 -DE/DX = 0.0 ! ! A41 A(16,15,37) 120.2756 -DE/DX = 0.0 ! ! A42 A(15,16,17) 119.9543 -DE/DX = 0.0 ! ! A43 A(15,16,38) 120.0831 -DE/DX = 0.0 ! ! A44 A(17,16,38) 119.9624 -DE/DX = 0.0 ! ! A45 A(16,17,18) 120.0396 -DE/DX = 0.0 ! ! A46 A(16,17,39) 120.2016 -DE/DX = 0.0 ! ! A47 A(18,17,39) 119.7587 -DE/DX = 0.0 ! ! A48 A(13,18,17) 120.4366 -DE/DX = 0.0 ! ! A49 A(13,18,40) 119.6372 -DE/DX = 0.0 ! ! A50 A(17,18,40) 119.924 -DE/DX = 0.0 ! ! A51 A(7,19,20) 118.1508 -DE/DX = 0.0 ! ! A52 A(7,19,24) 122.7089 -DE/DX = 0.0 ! ! A53 A(20,19,24) 119.0222 -DE/DX = 0.0 ! ! A54 A(19,20,21) 120.4685 -DE/DX = 0.0 ! ! A55 A(19,20,41) 119.872 -DE/DX = 0.0 ! ! A56 A(21,20,41) 119.6594 -DE/DX = 0.0 ! ! A57 A(20,21,22) 120.137 -DE/DX = 0.0 ! ! A58 A(20,21,42) 119.5922 -DE/DX = 0.0 ! ! A59 A(22,21,42) 120.2707 -DE/DX = 0.0 ! ! A60 A(21,22,23) 119.7688 -DE/DX = 0.0 ! ! A61 A(21,22,43) 120.1277 -DE/DX = 0.0 ! ! A62 A(23,22,43) 120.1027 -DE/DX = 0.0 ! ! A63 A(22,23,24) 120.2883 -DE/DX = 0.0 ! ! A64 A(22,23,44) 120.2336 -DE/DX = 0.0 ! ! A65 A(24,23,44) 119.4777 -DE/DX = 0.0 ! ! A66 A(19,24,23) 120.3141 -DE/DX = 0.0 ! ! A67 A(19,24,45) 120.4782 -DE/DX = 0.0 ! ! A68 A(23,24,45) 119.207 -DE/DX = 0.0 ! ! A69 A(7,25,26) 122.4976 -DE/DX = 0.0 ! ! A70 A(7,25,30) 118.589 -DE/DX = 0.0 ! ! A71 A(26,25,30) 118.84 -DE/DX = 0.0 ! ! A72 A(25,26,27) 120.2972 -DE/DX = 0.0 ! ! A73 A(25,26,46) 120.515 -DE/DX = 0.0 ! ! A74 A(27,26,46) 119.185 -DE/DX = 0.0 ! ! A75 A(26,27,28) 120.3956 -DE/DX = 0.0 ! ! A76 A(26,27,47) 119.3855 -DE/DX = 0.0 ! ! A77 A(28,27,47) 120.2189 -DE/DX = 0.0 ! ! A78 A(27,28,29) 119.7181 -DE/DX = 0.0 ! ! A79 A(27,28,48) 120.1685 -DE/DX = 0.0 ! ! A80 A(29,28,48) 120.1099 -DE/DX = 0.0 ! ! A81 A(28,29,30) 120.0989 -DE/DX = 0.0 ! ! A82 A(28,29,49) 120.2574 -DE/DX = 0.0 ! ! A83 A(30,29,49) 119.64 -DE/DX = 0.0 ! ! A84 A(25,30,29) 120.6252 -DE/DX = 0.0 ! ! A85 A(25,30,50) 119.4298 -DE/DX = 0.0 ! ! A86 A(29,30,50) 119.9389 -DE/DX = 0.0 ! ! A87 A(1,51,6) 98.6712 -DE/DX = 0.0 ! ! A88 A(1,51,7) 91.8371 -DE/DX = 0.0 ! ! A89 A(1,51,8) 137.815 -DE/DX = 0.0 ! ! A90 A(1,51,9) 100.3364 -DE/DX = 0.0 ! ! A91 A(1,51,10) 87.514 -DE/DX = 0.0 ! ! A92 A(1,51,11) 110.8213 -DE/DX = 0.0 ! ! A93 A(1,51,12) 147.9975 -DE/DX = 0.0 ! ! A94 A(6,51,7) 88.7525 -DE/DX = 0.0 ! ! A95 A(6,51,8) 123.1643 -DE/DX = 0.0 ! ! A96 A(6,51,9) 156.0186 -DE/DX = 0.0 ! ! A97 A(6,51,10) 129.6323 -DE/DX = 0.0 ! ! A98 A(6,51,11) 96.6227 -DE/DX = 0.0 ! ! A99 A(6,51,12) 92.9568 -DE/DX = 0.0 ! ! A100 A(7,51,8) 94.0519 -DE/DX = 0.0 ! ! A101 A(7,51,9) 105.0637 -DE/DX = 0.0 ! ! A102 A(7,51,10) 141.272 -DE/DX = 0.0 ! ! A103 A(7,51,11) 155.487 -DE/DX = 0.0 ! ! A104 A(7,51,12) 118.2616 -DE/DX = 0.0 ! ! A105 A(8,51,10) 62.7918 -DE/DX = 0.0 ! ! A106 A(8,51,11) 63.0271 -DE/DX = 0.0 ! ! A107 A(9,51,11) 62.8925 -DE/DX = 0.0 ! ! A108 A(9,51,12) 63.3132 -DE/DX = 0.0 ! ! A109 A(10,51,12) 62.505 -DE/DX = 0.0 ! ! D1 D(51,1,2,3) -91.3884 -DE/DX = 0.0 ! ! D2 D(2,1,51,6) 20.0379 -DE/DX = 0.0 ! ! D3 D(2,1,51,7) -68.9799 -DE/DX = 0.0 ! ! D4 D(2,1,51,8) -167.0664 -DE/DX = 0.0 ! ! D5 D(2,1,51,9) -174.654 -DE/DX = 0.0 ! ! D6 D(2,1,51,10) 149.7716 -DE/DX = 0.0 ! ! D7 D(2,1,51,11) 120.5714 -DE/DX = 0.0 ! ! D8 D(2,1,51,12) 130.067 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 96.4058 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) -73.661 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 86.8697 -DE/DX = 0.0 ! ! D12 D(4,5,6,51) -108.0721 -DE/DX = 0.0 ! ! D13 D(5,6,51,1) 60.7127 -DE/DX = 0.0 ! ! D14 D(5,6,51,7) 152.3812 -DE/DX = 0.0 ! ! D15 D(5,6,51,8) -113.5934 -DE/DX = 0.0 ! ! D16 D(5,6,51,9) -81.4168 -DE/DX = 0.0 ! ! D17 D(5,6,51,10) -33.2633 -DE/DX = 0.0 ! ! D18 D(5,6,51,11) -51.6015 -DE/DX = 0.0 ! ! D19 D(5,6,51,12) -89.382 -DE/DX = 0.0 ! ! D20 D(19,7,13,14) 140.7263 -DE/DX = 0.0 ! ! D21 D(19,7,13,18) -41.7414 -DE/DX = 0.0 ! ! D22 D(25,7,13,14) -107.9976 -DE/DX = 0.0 ! ! D23 D(25,7,13,18) 69.5346 -DE/DX = 0.0 ! ! D24 D(51,7,13,14) 11.5717 -DE/DX = 0.0 ! ! D25 D(51,7,13,18) -170.896 -DE/DX = 0.0 ! ! D26 D(13,7,19,20) -44.5287 -DE/DX = 0.0 ! ! D27 D(13,7,19,24) 139.4653 -DE/DX = 0.0 ! ! D28 D(25,7,19,20) -154.3776 -DE/DX = 0.0 ! ! D29 D(25,7,19,24) 29.6163 -DE/DX = 0.0 ! ! D30 D(51,7,19,20) 82.726 -DE/DX = 0.0 ! ! D31 D(51,7,19,24) -93.28 -DE/DX = 0.0 ! ! D32 D(13,7,25,26) 1.406 -DE/DX = 0.0 ! ! D33 D(13,7,25,30) 178.252 -DE/DX = 0.0 ! ! D34 D(19,7,25,26) 109.5795 -DE/DX = 0.0 ! ! D35 D(19,7,25,30) -73.5745 -DE/DX = 0.0 ! ! D36 D(51,7,25,26) -122.0835 -DE/DX = 0.0 ! ! D37 D(51,7,25,30) 54.7624 -DE/DX = 0.0 ! ! D38 D(13,7,51,1) 154.4078 -DE/DX = 0.0 ! ! D39 D(13,7,51,6) 55.7705 -DE/DX = 0.0 ! ! D40 D(13,7,51,8) -67.3909 -DE/DX = 0.0 ! ! D41 D(13,7,51,9) -104.3743 -DE/DX = 0.0 ! ! D42 D(13,7,51,10) -117.2752 -DE/DX = 0.0 ! ! D43 D(13,7,51,11) -47.5431 -DE/DX = 0.0 ! ! D44 D(13,7,51,12) -36.916 -DE/DX = 0.0 ! ! D45 D(19,7,51,1) 33.4031 -DE/DX = 0.0 ! ! D46 D(19,7,51,6) -65.2342 -DE/DX = 0.0 ! ! D47 D(19,7,51,8) 171.6044 -DE/DX = 0.0 ! ! D48 D(19,7,51,9) 134.621 -DE/DX = 0.0 ! ! D49 D(19,7,51,10) 121.7201 -DE/DX = 0.0 ! ! D50 D(19,7,51,11) -168.5478 -DE/DX = 0.0 ! ! D51 D(19,7,51,12) -157.9207 -DE/DX = 0.0 ! ! D52 D(25,7,51,1) -88.3501 -DE/DX = 0.0 ! ! D53 D(25,7,51,6) 173.0127 -DE/DX = 0.0 ! ! D54 D(25,7,51,8) 49.8513 -DE/DX = 0.0 ! ! D55 D(25,7,51,9) 12.8678 -DE/DX = 0.0 ! ! D56 D(25,7,51,10) -0.0331 -DE/DX = 0.0 ! ! D57 D(25,7,51,11) 69.699 -DE/DX = 0.0 ! ! D58 D(25,7,51,12) 80.3262 -DE/DX = 0.0 ! ! D59 D(12,8,9,10) -1.3799 -DE/DX = 0.0 ! ! D60 D(12,8,9,32) -179.1956 -DE/DX = 0.0 ! ! D61 D(31,8,9,10) -179.3763 -DE/DX = 0.0 ! ! D62 D(31,8,9,32) 2.808 -DE/DX = 0.0 ! ! D63 D(9,8,12,11) 1.1199 -DE/DX = 0.0 ! ! D64 D(9,8,12,35) -178.1177 -DE/DX = 0.0 ! ! D65 D(31,8,12,11) 179.1132 -DE/DX = 0.0 ! ! D66 D(31,8,12,35) -0.1245 -DE/DX = 0.0 ! ! D67 D(31,8,51,1) 109.0149 -DE/DX = 0.0 ! ! D68 D(31,8,51,6) -79.3834 -DE/DX = 0.0 ! ! D69 D(31,8,51,7) 11.7751 -DE/DX = 0.0 ! ! D70 D(31,8,51,10) 159.2296 -DE/DX = 0.0 ! ! D71 D(31,8,51,11) -159.1306 -DE/DX = 0.0 ! ! D72 D(8,9,10,11) 1.1278 -DE/DX = 0.0 ! ! D73 D(8,9,10,33) 176.8389 -DE/DX = 0.0 ! ! D74 D(32,9,10,11) 178.9463 -DE/DX = 0.0 ! ! D75 D(32,9,10,33) -5.3426 -DE/DX = 0.0 ! ! D76 D(32,9,51,1) 50.2522 -DE/DX = 0.0 ! ! D77 D(32,9,51,6) -167.8359 -DE/DX = 0.0 ! ! D78 D(32,9,51,7) -44.4993 -DE/DX = 0.0 ! ! D79 D(32,9,51,11) 158.4647 -DE/DX = 0.0 ! ! D80 D(32,9,51,12) -158.9257 -DE/DX = 0.0 ! ! D81 D(9,10,11,12) -0.4421 -DE/DX = 0.0 ! ! D82 D(9,10,11,34) 177.0624 -DE/DX = 0.0 ! ! D83 D(33,10,11,12) -176.134 -DE/DX = 0.0 ! ! D84 D(33,10,11,34) 1.3705 -DE/DX = 0.0 ! ! D85 D(33,10,51,1) -9.4347 -DE/DX = 0.0 ! ! D86 D(33,10,51,6) 89.7713 -DE/DX = 0.0 ! ! D87 D(33,10,51,7) -99.2716 -DE/DX = 0.0 ! ! D88 D(33,10,51,8) -158.3357 -DE/DX = 0.0 ! ! D89 D(33,10,51,12) 158.9442 -DE/DX = 0.0 ! ! D90 D(10,11,12,8) -0.4213 -DE/DX = 0.0 ! ! D91 D(10,11,12,35) 178.8251 -DE/DX = 0.0 ! ! D92 D(34,11,12,8) -177.9365 -DE/DX = 0.0 ! ! D93 D(34,11,12,35) 1.31 -DE/DX = 0.0 ! ! D94 D(34,11,51,1) -67.6003 -DE/DX = 0.0 ! ! D95 D(34,11,51,6) 34.319 -DE/DX = 0.0 ! ! D96 D(34,11,51,7) 135.9607 -DE/DX = 0.0 ! ! D97 D(34,11,51,8) 158.295 -DE/DX = 0.0 ! ! D98 D(34,11,51,9) -158.8028 -DE/DX = 0.0 ! ! D99 D(35,12,51,1) -135.8473 -DE/DX = 0.0 ! ! D100 D(35,12,51,6) -24.2849 -DE/DX = 0.0 ! ! D101 D(35,12,51,7) 65.8879 -DE/DX = 0.0 ! ! D102 D(35,12,51,9) 159.3291 -DE/DX = 0.0 ! ! D103 D(35,12,51,10) -158.1652 -DE/DX = 0.0 ! ! D104 D(7,13,14,15) 177.6057 -DE/DX = 0.0 ! ! D105 D(7,13,14,36) -3.3728 -DE/DX = 0.0 ! ! D106 D(18,13,14,15) 0.0696 -DE/DX = 0.0 ! ! D107 D(18,13,14,36) 179.0911 -DE/DX = 0.0 ! ! D108 D(7,13,18,17) -177.4372 -DE/DX = 0.0 ! ! D109 D(7,13,18,40) 2.0212 -DE/DX = 0.0 ! ! D110 D(14,13,18,17) 0.1603 -DE/DX = 0.0 ! ! D111 D(14,13,18,40) 179.6188 -DE/DX = 0.0 ! ! D112 D(13,14,15,16) -0.1487 -DE/DX = 0.0 ! ! D113 D(13,14,15,37) 179.5069 -DE/DX = 0.0 ! ! D114 D(36,14,15,16) -179.1698 -DE/DX = 0.0 ! ! D115 D(36,14,15,37) 0.4859 -DE/DX = 0.0 ! ! D116 D(14,15,16,17) -0.0016 -DE/DX = 0.0 ! ! D117 D(14,15,16,38) 179.8233 -DE/DX = 0.0 ! ! D118 D(37,15,16,17) -179.6551 -DE/DX = 0.0 ! ! D119 D(37,15,16,38) 0.1699 -DE/DX = 0.0 ! ! D120 D(15,16,17,18) 0.2308 -DE/DX = 0.0 ! ! D121 D(15,16,17,39) -179.8682 -DE/DX = 0.0 ! ! D122 D(38,16,17,18) -179.5943 -DE/DX = 0.0 ! ! D123 D(38,16,17,39) 0.3067 -DE/DX = 0.0 ! ! D124 D(16,17,18,13) -0.311 -DE/DX = 0.0 ! ! D125 D(16,17,18,40) -179.7678 -DE/DX = 0.0 ! ! D126 D(39,17,18,13) 179.7876 -DE/DX = 0.0 ! ! D127 D(39,17,18,40) 0.3307 -DE/DX = 0.0 ! ! D128 D(7,19,20,21) -176.3464 -DE/DX = 0.0 ! ! D129 D(7,19,20,41) 3.7962 -DE/DX = 0.0 ! ! D130 D(24,19,20,21) -0.1893 -DE/DX = 0.0 ! ! D131 D(24,19,20,41) 179.9532 -DE/DX = 0.0 ! ! D132 D(7,19,24,23) 176.0078 -DE/DX = 0.0 ! ! D133 D(7,19,24,45) -4.3016 -DE/DX = 0.0 ! ! D134 D(20,19,24,23) 0.035 -DE/DX = 0.0 ! ! D135 D(20,19,24,45) 179.7256 -DE/DX = 0.0 ! ! D136 D(19,20,21,22) 0.3746 -DE/DX = 0.0 ! ! D137 D(19,20,21,42) -179.7099 -DE/DX = 0.0 ! ! D138 D(41,20,21,22) -179.7676 -DE/DX = 0.0 ! ! D139 D(41,20,21,42) 0.1478 -DE/DX = 0.0 ! ! D140 D(20,21,22,23) -0.4025 -DE/DX = 0.0 ! ! D141 D(20,21,22,43) 179.925 -DE/DX = 0.0 ! ! D142 D(42,21,22,23) 179.6826 -DE/DX = 0.0 ! ! D143 D(42,21,22,43) 0.0101 -DE/DX = 0.0 ! ! D144 D(21,22,23,24) 0.2489 -DE/DX = 0.0 ! ! D145 D(21,22,23,44) -179.5128 -DE/DX = 0.0 ! ! D146 D(43,22,23,24) 179.9215 -DE/DX = 0.0 ! ! D147 D(43,22,23,44) 0.1598 -DE/DX = 0.0 ! ! D148 D(22,23,24,19) -0.066 -DE/DX = 0.0 ! ! D149 D(22,23,24,45) -179.7605 -DE/DX = 0.0 ! ! D150 D(44,23,24,19) 179.6974 -DE/DX = 0.0 ! ! D151 D(44,23,24,45) 0.0029 -DE/DX = 0.0 ! ! D152 D(7,25,26,27) 177.87 -DE/DX = 0.0 ! ! D153 D(7,25,26,46) -1.52 -DE/DX = 0.0 ! ! D154 D(30,25,26,27) 1.0316 -DE/DX = 0.0 ! ! D155 D(30,25,26,46) -178.3584 -DE/DX = 0.0 ! ! D156 D(7,25,30,29) -178.8055 -DE/DX = 0.0 ! ! D157 D(7,25,30,50) 0.2977 -DE/DX = 0.0 ! ! D158 D(26,25,30,29) -1.8421 -DE/DX = 0.0 ! ! D159 D(26,25,30,50) 177.261 -DE/DX = 0.0 ! ! D160 D(25,26,27,28) 0.3229 -DE/DX = 0.0 ! ! D161 D(25,26,27,47) -179.6195 -DE/DX = 0.0 ! ! D162 D(46,26,27,28) 179.7209 -DE/DX = 0.0 ! ! D163 D(46,26,27,47) -0.2214 -DE/DX = 0.0 ! ! D164 D(26,27,28,29) -0.8908 -DE/DX = 0.0 ! ! D165 D(26,27,28,48) 179.7864 -DE/DX = 0.0 ! ! D166 D(47,27,28,29) 179.051 -DE/DX = 0.0 ! ! D167 D(47,27,28,48) -0.2718 -DE/DX = 0.0 ! ! D168 D(27,28,29,30) 0.0837 -DE/DX = 0.0 ! ! D169 D(27,28,29,49) -179.2133 -DE/DX = 0.0 ! ! D170 D(48,28,29,30) 179.4069 -DE/DX = 0.0 ! ! D171 D(48,28,29,49) 0.1099 -DE/DX = 0.0 ! ! D172 D(28,29,30,25) 1.2956 -DE/DX = 0.0 ! ! D173 D(28,29,30,50) -177.8029 -DE/DX = 0.0 ! ! D174 D(49,29,30,25) -179.403 -DE/DX = 0.0 ! ! D175 D(49,29,30,50) 1.4984 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C23H20PRhS6 Framework group C1[X(C23H20PRhS6)] Deg. of freedom 147 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 16 0 -1.388590 -0.329119 -1.898281 2 16 0 -2.503056 1.302084 -1.455056 3 16 0 -4.410328 0.645898 -1.014749 4 16 0 -4.467809 0.510712 1.022373 5 16 0 -3.360539 -1.153499 1.520557 6 16 0 -1.419404 -0.562855 1.682005 7 15 0 1.240773 0.373891 0.055629 8 6 0 1.396009 -2.915170 0.046743 9 6 0 0.926089 -2.915530 -1.313394 10 6 0 -0.454235 -3.319438 -1.289499 11 6 0 -0.844813 -3.540433 0.057916 12 6 0 0.305052 -3.283075 0.892602 13 6 0 2.007376 0.552977 1.703240 14 6 0 1.919030 -0.460112 2.671851 15 6 0 2.559577 -0.316158 3.910340 16 6 0 3.295478 0.839772 4.188476 17 6 0 3.392813 1.856778 3.226560 18 6 0 2.751435 1.717023 1.994320 19 6 0 0.582738 2.047322 -0.255496 20 6 0 -0.100336 2.699103 0.792172 21 6 0 -0.689830 3.949115 0.584149 22 6 0 -0.613063 4.562512 -0.672993 23 6 0 0.063538 3.922922 -1.718226 24 6 0 0.658358 2.672039 -1.513463 25 6 0 2.648634 0.139463 -1.093091 26 6 0 3.984702 0.094110 -0.652492 27 6 0 5.023482 -0.131935 -1.566355 28 6 0 4.744564 -0.307927 -2.925118 29 6 0 3.415619 -0.276359 -3.371791 30 6 0 2.375769 -0.068169 -2.462625 31 1 0 2.400966 -2.645809 0.376311 32 1 0 1.515340 -2.690239 -2.199458 33 1 0 -1.110069 -3.371898 -2.157713 34 1 0 -1.840126 -3.811027 0.405132 35 1 0 0.323832 -3.347786 1.979087 36 1 0 1.334651 -1.358112 2.464636 37 1 0 2.475643 -1.108888 4.657629 38 1 0 3.792594 0.953398 5.155237 39 1 0 3.968681 2.760947 3.438848 40 1 0 2.831773 2.509939 1.243815 41 1 0 -0.168259 2.225820 1.775318 42 1 0 -1.211584 4.443487 1.407422 43 1 0 -1.075198 5.539558 -0.835847 44 1 0 0.134909 4.398168 -2.699816 45 1 0 1.184753 2.191150 -2.339464 46 1 0 4.224553 0.224319 0.404655 47 1 0 6.054943 -0.170458 -1.207048 48 1 0 5.557580 -0.480456 -3.634853 49 1 0 3.186608 -0.425693 -4.429953 50 1 0 1.337006 -0.079868 -2.808475 51 45 0 -0.196055 -1.401987 -0.154275 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1335919 0.0910824 0.0863232 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.62576 -88.62441 -88.62341 -88.62202 -88.58679 Alpha occ. eigenvalues -- -88.58533 -76.87286 -10.18688 -10.18458 -10.18198 Alpha occ. eigenvalues -- -10.17720 -10.17715 -10.16885 -10.16683 -10.16314 Alpha occ. eigenvalues -- -10.16072 -10.16063 -10.15959 -10.15845 -10.15690 Alpha occ. eigenvalues -- -10.15513 -10.15499 -10.15495 -10.15429 -10.15417 Alpha occ. eigenvalues -- -10.15412 -10.15364 -10.15069 -10.14929 -10.14865 Alpha occ. eigenvalues -- -7.95918 -7.95793 -7.95601 -7.95439 -7.92104 Alpha occ. eigenvalues -- -7.91962 -6.61134 -5.90035 -5.89898 -5.89724 Alpha occ. eigenvalues -- -5.89576 -5.89542 -5.89417 -5.89214 -5.89043 Alpha occ. eigenvalues -- -5.88768 -5.88649 -5.88457 -5.88294 -5.86248 Alpha occ. eigenvalues -- -5.86100 -5.85556 -5.85403 -5.85065 -5.84940 Alpha occ. eigenvalues -- -4.73421 -4.73380 -4.73101 -3.27451 -2.03051 Alpha occ. eigenvalues -- -2.01438 -2.01362 -0.91468 -0.87691 -0.86865 Alpha occ. eigenvalues -- -0.86461 -0.82225 -0.78605 -0.77695 -0.75975 Alpha occ. eigenvalues -- -0.75866 -0.75615 -0.75175 -0.75054 -0.74049 Alpha occ. eigenvalues -- -0.73497 -0.72698 -0.65798 -0.65283 -0.61281 Alpha occ. eigenvalues -- -0.60801 -0.60342 -0.59766 -0.59715 -0.58647 Alpha occ. eigenvalues -- -0.55856 -0.55626 -0.55532 -0.53793 -0.53034 Alpha occ. eigenvalues -- -0.51065 -0.50748 -0.49056 -0.45308 -0.44994 Alpha occ. eigenvalues -- -0.44609 -0.44091 -0.43843 -0.43419 -0.42331 Alpha occ. eigenvalues -- -0.41558 -0.41312 -0.41210 -0.41115 -0.40690 Alpha occ. eigenvalues -- -0.40637 -0.40043 -0.39680 -0.38955 -0.38437 Alpha occ. eigenvalues -- -0.38332 -0.37590 -0.37276 -0.36745 -0.36358 Alpha occ. eigenvalues -- -0.36070 -0.35262 -0.33706 -0.33503 -0.33268 Alpha occ. eigenvalues -- -0.32938 -0.32620 -0.32254 -0.32084 -0.31823 Alpha occ. eigenvalues -- -0.31036 -0.30383 -0.28929 -0.28526 -0.27092 Alpha occ. eigenvalues -- -0.26186 -0.25734 -0.25470 -0.25214 -0.24988 Alpha occ. eigenvalues -- -0.24814 -0.24410 -0.23570 -0.22336 -0.21377 Alpha occ. eigenvalues -- -0.20347 -0.19991 -0.19012 Alpha virt. eigenvalues -- -0.09541 -0.09076 -0.06801 -0.05492 -0.05242 Alpha virt. eigenvalues -- -0.05096 -0.04667 -0.03997 -0.03798 -0.03086 Alpha virt. eigenvalues -- -0.02049 -0.01551 -0.01122 0.01096 0.01515 Alpha virt. eigenvalues -- 0.01759 0.02531 0.03111 0.03655 0.04023 Alpha virt. eigenvalues -- 0.05181 0.05768 0.06012 0.06594 0.06833 Alpha virt. eigenvalues -- 0.07208 0.07646 0.08264 0.08468 0.08834 Alpha virt. eigenvalues -- 0.09461 0.09761 0.09914 0.10350 0.10679 Alpha virt. eigenvalues -- 0.11160 0.11510 0.12069 0.12408 0.12577 Alpha virt. eigenvalues -- 0.13014 0.13839 0.14024 0.14446 0.14755 Alpha virt. eigenvalues -- 0.14885 0.15037 0.15451 0.16016 0.16374 Alpha virt. eigenvalues -- 0.16587 0.17057 0.17556 0.17837 0.18004 Alpha virt. eigenvalues -- 0.18183 0.18459 0.18648 0.19056 0.19619 Alpha virt. eigenvalues -- 0.19707 0.20015 0.20229 0.20662 0.21192 Alpha virt. eigenvalues -- 0.21251 0.21830 0.21972 0.22216 0.22495 Alpha virt. eigenvalues -- 0.22801 0.23117 0.23331 0.23543 0.23737 Alpha virt. eigenvalues -- 0.24205 0.24383 0.24564 0.24673 0.25046 Alpha virt. eigenvalues -- 0.25232 0.25449 0.26039 0.26194 0.26223 Alpha virt. eigenvalues -- 0.26563 0.26930 0.27419 0.27945 0.28570 Alpha virt. eigenvalues -- 0.28617 0.28884 0.29349 0.29484 0.30185 Alpha virt. eigenvalues -- 0.30508 0.30842 0.31038 0.31268 0.31512 Alpha virt. eigenvalues -- 0.31956 0.32165 0.32426 0.32957 0.33071 Alpha virt. eigenvalues -- 0.33326 0.33598 0.33971 0.34131 0.34635 Alpha virt. eigenvalues -- 0.34888 0.35024 0.35581 0.35819 0.35993 Alpha virt. eigenvalues -- 0.36419 0.36464 0.36954 0.37519 0.37845 Alpha virt. eigenvalues -- 0.37862 0.37917 0.38355 0.38568 0.39205 Alpha virt. eigenvalues -- 0.39507 0.39637 0.39860 0.40393 0.40827 Alpha virt. eigenvalues -- 0.40852 0.41195 0.41603 0.41901 0.42203 Alpha virt. eigenvalues -- 0.42407 0.42758 0.42885 0.43264 0.43630 Alpha virt. eigenvalues -- 0.43839 0.44152 0.44258 0.44587 0.44745 Alpha virt. eigenvalues -- 0.45195 0.45517 0.45720 0.45972 0.46392 Alpha virt. eigenvalues -- 0.46811 0.47381 0.47434 0.47656 0.48066 Alpha virt. eigenvalues -- 0.48339 0.48623 0.48846 0.49171 0.49580 Alpha virt. eigenvalues -- 0.49672 0.50091 0.50342 0.50597 0.50752 Alpha virt. eigenvalues -- 0.51103 0.51683 0.51884 0.52305 0.52787 Alpha virt. eigenvalues -- 0.52896 0.53217 0.53429 0.53759 0.53974 Alpha virt. eigenvalues -- 0.54554 0.54750 0.55082 0.55657 0.55957 Alpha virt. eigenvalues -- 0.56368 0.56896 0.57488 0.57786 0.58069 Alpha virt. eigenvalues -- 0.58516 0.58871 0.59009 0.59625 0.59774 Alpha virt. eigenvalues -- 0.60285 0.61062 0.61152 0.61866 0.61902 Alpha virt. eigenvalues -- 0.62096 0.62881 0.63357 0.63672 0.63985 Alpha virt. eigenvalues -- 0.64375 0.64934 0.65262 0.66084 0.66152 Alpha virt. eigenvalues -- 0.66298 0.66915 0.67425 0.67926 0.68327 Alpha virt. eigenvalues -- 0.68499 0.69150 0.69225 0.69609 0.69944 Alpha virt. eigenvalues -- 0.70150 0.70790 0.70920 0.71204 0.71349 Alpha virt. eigenvalues -- 0.71555 0.72173 0.72497 0.72667 0.72969 Alpha virt. eigenvalues -- 0.73157 0.73619 0.74386 0.74883 0.75431 Alpha virt. eigenvalues -- 0.75663 0.76100 0.76713 0.76816 0.76963 Alpha virt. eigenvalues -- 0.77666 0.78036 0.78658 0.78866 0.79218 Alpha virt. eigenvalues -- 0.79852 0.80894 0.81205 0.81638 0.81675 Alpha virt. eigenvalues -- 0.82266 0.82849 0.83492 0.83652 0.84149 Alpha virt. eigenvalues -- 0.84985 0.85567 0.85714 0.86053 0.86868 Alpha virt. eigenvalues -- 0.87412 0.87829 0.88473 0.88709 0.89264 Alpha virt. eigenvalues -- 0.89968 0.90149 0.90990 0.91975 0.92184 Alpha virt. eigenvalues -- 0.92556 0.93056 0.93100 0.93811 0.94010 Alpha virt. eigenvalues -- 0.94674 0.94994 0.95214 0.96017 0.96714 Alpha virt. eigenvalues -- 0.97116 0.97909 0.98416 0.98778 0.99433 Alpha virt. eigenvalues -- 1.00707 1.01157 1.01494 1.01528 1.01922 Alpha virt. eigenvalues -- 1.02868 1.03292 1.03648 1.04245 1.04568 Alpha virt. eigenvalues -- 1.04994 1.05128 1.05442 1.06392 1.06877 Alpha virt. eigenvalues -- 1.07016 1.07263 1.07754 1.08201 1.08631 Alpha virt. eigenvalues -- 1.08803 1.09198 1.09624 1.10312 1.11246 Alpha virt. eigenvalues -- 1.11947 1.12253 1.12776 1.13095 1.13626 Alpha virt. eigenvalues -- 1.14455 1.14742 1.15169 1.15303 1.15831 Alpha virt. eigenvalues -- 1.16298 1.16938 1.17590 1.18012 1.18133 Alpha virt. eigenvalues -- 1.18315 1.18961 1.19105 1.19445 1.20353 Alpha virt. eigenvalues -- 1.20675 1.21315 1.22209 1.23031 1.23503 Alpha virt. eigenvalues -- 1.24025 1.25088 1.25867 1.26095 1.26899 Alpha virt. eigenvalues -- 1.27237 1.28131 1.28476 1.28922 1.29119 Alpha virt. eigenvalues -- 1.29563 1.29764 1.30543 1.30708 1.31035 Alpha virt. eigenvalues -- 1.31703 1.32783 1.33210 1.33298 1.33956 Alpha virt. eigenvalues -- 1.34196 1.34564 1.35020 1.35631 1.35929 Alpha virt. eigenvalues -- 1.36261 1.36392 1.36657 1.37177 1.38326 Alpha virt. eigenvalues -- 1.38587 1.38768 1.39259 1.39392 1.40571 Alpha virt. eigenvalues -- 1.40735 1.40970 1.41515 1.41789 1.42036 Alpha virt. eigenvalues -- 1.42639 1.42954 1.43181 1.43597 1.43956 Alpha virt. eigenvalues -- 1.44339 1.44478 1.44735 1.45348 1.45508 Alpha virt. eigenvalues -- 1.46608 1.46815 1.47219 1.47476 1.47948 Alpha virt. eigenvalues -- 1.48284 1.48930 1.49207 1.49763 1.50120 Alpha virt. eigenvalues -- 1.50540 1.50932 1.51040 1.51938 1.52300 Alpha virt. eigenvalues -- 1.52685 1.53035 1.53325 1.53959 1.54934 Alpha virt. eigenvalues -- 1.55245 1.55489 1.56044 1.56603 1.56733 Alpha virt. eigenvalues -- 1.57492 1.58062 1.58134 1.58493 1.58741 Alpha virt. eigenvalues -- 1.59408 1.59863 1.60196 1.60708 1.60864 Alpha virt. eigenvalues -- 1.60980 1.61434 1.61955 1.62269 1.62700 Alpha virt. eigenvalues -- 1.62818 1.63167 1.63360 1.63838 1.63994 Alpha virt. eigenvalues -- 1.65145 1.65480 1.66046 1.66638 1.67003 Alpha virt. eigenvalues -- 1.67196 1.67245 1.67840 1.68237 1.68369 Alpha virt. eigenvalues -- 1.69145 1.69237 1.69666 1.70054 1.70359 Alpha virt. eigenvalues -- 1.70654 1.70861 1.71078 1.71561 1.72294 Alpha virt. eigenvalues -- 1.72532 1.72961 1.73399 1.73597 1.73877 Alpha virt. eigenvalues -- 1.74482 1.74835 1.75278 1.75481 1.76031 Alpha virt. eigenvalues -- 1.76323 1.76614 1.77100 1.77339 1.77658 Alpha virt. eigenvalues -- 1.77771 1.78707 1.78729 1.79079 1.79239 Alpha virt. eigenvalues -- 1.79705 1.80624 1.80867 1.81266 1.81963 Alpha virt. eigenvalues -- 1.82055 1.82276 1.82671 1.83024 1.83283 Alpha virt. eigenvalues -- 1.84103 1.84457 1.84574 1.85240 1.85660 Alpha virt. eigenvalues -- 1.85953 1.86735 1.87037 1.87419 1.87820 Alpha virt. eigenvalues -- 1.88539 1.89037 1.89410 1.90132 1.90755 Alpha virt. eigenvalues -- 1.90844 1.91363 1.91534 1.91652 1.92135 Alpha virt. eigenvalues -- 1.93204 1.93377 1.93953 1.94658 1.94849 Alpha virt. eigenvalues -- 1.95434 1.96145 1.96288 1.96447 1.96836 Alpha virt. eigenvalues -- 1.97076 1.97239 1.98033 1.98624 1.99082 Alpha virt. eigenvalues -- 1.99820 1.99921 2.00228 2.01212 2.01652 Alpha virt. eigenvalues -- 2.01936 2.02888 2.03221 2.03890 2.04424 Alpha virt. eigenvalues -- 2.05078 2.05684 2.06495 2.07010 2.07793 Alpha virt. eigenvalues -- 2.08276 2.08772 2.09641 2.09824 2.10431 Alpha virt. eigenvalues -- 2.10671 2.11623 2.11818 2.11909 2.12641 Alpha virt. eigenvalues -- 2.13472 2.14006 2.14693 2.14810 2.15225 Alpha virt. eigenvalues -- 2.15648 2.16421 2.16612 2.17613 2.18280 Alpha virt. eigenvalues -- 2.18981 2.19243 2.19799 2.20618 2.20977 Alpha virt. eigenvalues -- 2.21652 2.21793 2.22573 2.23032 2.23652 Alpha virt. eigenvalues -- 2.23790 2.24640 2.25073 2.25558 2.25701 Alpha virt. eigenvalues -- 2.26446 2.26798 2.28623 2.29321 2.29688 Alpha virt. eigenvalues -- 2.31121 2.31718 2.32246 2.33030 2.33621 Alpha virt. eigenvalues -- 2.34666 2.34766 2.35604 2.36740 2.37758 Alpha virt. eigenvalues -- 2.38248 2.38391 2.39459 2.40550 2.40852 Alpha virt. eigenvalues -- 2.41164 2.42220 2.42885 2.44069 2.44525 Alpha virt. eigenvalues -- 2.44623 2.45676 2.46657 2.47020 2.48068 Alpha virt. eigenvalues -- 2.48726 2.49283 2.49491 2.49798 2.50854 Alpha virt. eigenvalues -- 2.51453 2.51639 2.52136 2.53274 2.54770 Alpha virt. eigenvalues -- 2.55834 2.56834 2.57075 2.57851 2.59023 Alpha virt. eigenvalues -- 2.59168 2.59613 2.60537 2.60582 2.61097 Alpha virt. eigenvalues -- 2.61509 2.61844 2.62390 2.62519 2.63191 Alpha virt. eigenvalues -- 2.63615 2.64074 2.64913 2.65662 2.66738 Alpha virt. eigenvalues -- 2.67091 2.67726 2.68486 2.70077 2.70397 Alpha virt. eigenvalues -- 2.70818 2.72129 2.72779 2.73381 2.74985 Alpha virt. eigenvalues -- 2.75898 2.76757 2.77884 2.78778 2.79433 Alpha virt. eigenvalues -- 2.80420 2.81275 2.81848 2.82448 2.82843 Alpha virt. eigenvalues -- 2.84149 2.84956 2.85645 2.85827 2.86165 Alpha virt. eigenvalues -- 2.86442 2.86623 2.87386 2.87623 2.88069 Alpha virt. eigenvalues -- 2.88503 2.88849 2.89868 2.89975 2.90329 Alpha virt. eigenvalues -- 2.91302 2.91680 2.92766 2.93330 2.93609 Alpha virt. eigenvalues -- 2.94326 2.94999 2.95260 2.96783 2.96987 Alpha virt. eigenvalues -- 2.98525 2.98842 2.99735 3.00170 3.01460 Alpha virt. eigenvalues -- 3.01928 3.02197 3.02398 3.03157 3.04574 Alpha virt. eigenvalues -- 3.05369 3.05637 3.06874 3.07081 3.07711 Alpha virt. eigenvalues -- 3.07918 3.08806 3.09228 3.09972 3.10485 Alpha virt. eigenvalues -- 3.10742 3.11660 3.12204 3.12957 3.13722 Alpha virt. eigenvalues -- 3.14168 3.15698 3.16268 3.16864 3.17323 Alpha virt. eigenvalues -- 3.17826 3.17913 3.18665 3.19119 3.19772 Alpha virt. eigenvalues -- 3.20274 3.20440 3.20960 3.21383 3.21532 Alpha virt. eigenvalues -- 3.21944 3.22261 3.23225 3.23488 3.23667 Alpha virt. eigenvalues -- 3.24259 3.24519 3.25037 3.25554 3.25863 Alpha virt. eigenvalues -- 3.26197 3.26520 3.27342 3.27758 3.28244 Alpha virt. eigenvalues -- 3.29063 3.29288 3.30134 3.31338 3.31502 Alpha virt. eigenvalues -- 3.32027 3.32667 3.33461 3.33691 3.33986 Alpha virt. eigenvalues -- 3.34902 3.35127 3.35603 3.35964 3.36445 Alpha virt. eigenvalues -- 3.36889 3.37207 3.37572 3.38049 3.38694 Alpha virt. eigenvalues -- 3.39036 3.39142 3.39970 3.40375 3.40600 Alpha virt. eigenvalues -- 3.41698 3.42091 3.42373 3.42964 3.43105 Alpha virt. eigenvalues -- 3.43284 3.43985 3.44142 3.44532 3.45286 Alpha virt. eigenvalues -- 3.45532 3.45695 3.46078 3.46601 3.47177 Alpha virt. eigenvalues -- 3.48141 3.48438 3.49243 3.49548 3.49803 Alpha virt. eigenvalues -- 3.50228 3.50247 3.51575 3.51884 3.52808 Alpha virt. eigenvalues -- 3.52975 3.53236 3.54283 3.54686 3.54994 Alpha virt. eigenvalues -- 3.55551 3.56415 3.56689 3.56937 3.57256 Alpha virt. eigenvalues -- 3.57725 3.58844 3.59316 3.59640 3.59938 Alpha virt. eigenvalues -- 3.60306 3.60431 3.61266 3.61821 3.62454 Alpha virt. eigenvalues -- 3.62739 3.63746 3.64242 3.65065 3.65365 Alpha virt. eigenvalues -- 3.65566 3.66207 3.66875 3.67133 3.67877 Alpha virt. eigenvalues -- 3.68245 3.68372 3.69400 3.70019 3.70152 Alpha virt. eigenvalues -- 3.70662 3.71916 3.71969 3.72295 3.72955 Alpha virt. eigenvalues -- 3.73390 3.73943 3.74749 3.75171 3.75380 Alpha virt. eigenvalues -- 3.76341 3.76955 3.77784 3.78069 3.78593 Alpha virt. eigenvalues -- 3.79574 3.80108 3.80532 3.81080 3.81178 Alpha virt. eigenvalues -- 3.81960 3.83132 3.84484 3.84744 3.85069 Alpha virt. eigenvalues -- 3.86868 3.88007 3.88590 3.89908 3.90470 Alpha virt. eigenvalues -- 3.91460 3.91832 3.92641 3.93063 3.94201 Alpha virt. eigenvalues -- 3.94525 3.96696 3.97525 3.98052 3.98857 Alpha virt. eigenvalues -- 3.99483 4.00689 4.01272 4.03141 4.03303 Alpha virt. eigenvalues -- 4.04689 4.04744 4.05072 4.05327 4.05857 Alpha virt. eigenvalues -- 4.06249 4.06671 4.06985 4.07477 4.07970 Alpha virt. eigenvalues -- 4.08391 4.08900 4.09279 4.09683 4.11629 Alpha virt. eigenvalues -- 4.12382 4.12765 4.13899 4.14429 4.14712 Alpha virt. eigenvalues -- 4.15211 4.15631 4.16068 4.16396 4.16968 Alpha virt. eigenvalues -- 4.17041 4.17601 4.18251 4.18616 4.19252 Alpha virt. eigenvalues -- 4.19996 4.20087 4.20865 4.20949 4.21166 Alpha virt. eigenvalues -- 4.21556 4.22532 4.23305 4.23431 4.24258 Alpha virt. eigenvalues -- 4.24631 4.25732 4.29375 4.29760 4.30780 Alpha virt. eigenvalues -- 4.31950 4.32498 4.33553 4.34400 4.34956 Alpha virt. eigenvalues -- 4.37905 4.39916 4.40961 4.41164 4.41846 Alpha virt. eigenvalues -- 4.42343 4.43036 4.43414 4.43584 4.43982 Alpha virt. eigenvalues -- 4.44479 4.44646 4.45319 4.45539 4.46104 Alpha virt. eigenvalues -- 4.46571 4.46738 4.47672 4.48311 4.48454 Alpha virt. eigenvalues -- 4.49329 4.49596 4.50458 4.50894 4.51153 Alpha virt. eigenvalues -- 4.52169 4.52481 4.53690 4.54519 4.55122 Alpha virt. eigenvalues -- 4.55537 4.55936 4.56229 4.56433 4.56780 Alpha virt. eigenvalues -- 4.57216 4.57778 4.57975 4.58650 4.59128 Alpha virt. eigenvalues -- 4.59499 4.60334 4.60442 4.60679 4.60784 Alpha virt. eigenvalues -- 4.61955 4.62168 4.62833 4.63764 4.64197 Alpha virt. eigenvalues -- 4.65194 4.65811 4.66481 4.67595 4.67774 Alpha virt. eigenvalues -- 4.68745 4.69237 4.69741 4.70139 4.70357 Alpha virt. eigenvalues -- 4.70669 4.70963 4.71483 4.72246 4.73194 Alpha virt. eigenvalues -- 4.73810 4.74135 4.74420 4.74863 4.76018 Alpha virt. eigenvalues -- 4.76928 4.77319 4.77912 4.79704 4.80675 Alpha virt. eigenvalues -- 4.80891 4.81837 4.82438 4.84202 4.85139 Alpha virt. eigenvalues -- 4.85739 4.86035 4.86455 4.87049 4.87993 Alpha virt. eigenvalues -- 4.88933 4.89285 4.92260 4.95219 4.95574 Alpha virt. eigenvalues -- 4.96611 4.97225 4.97817 4.98916 4.99750 Alpha virt. eigenvalues -- 5.00324 5.01089 5.02269 5.02462 5.02699 Alpha virt. eigenvalues -- 5.02787 5.03775 5.04350 5.05405 5.06116 Alpha virt. eigenvalues -- 5.06273 5.07238 5.07972 5.08243 5.08966 Alpha virt. eigenvalues -- 5.09204 5.09591 5.10308 5.11051 5.11761 Alpha virt. eigenvalues -- 5.12332 5.12497 5.12995 5.13365 5.14776 Alpha virt. eigenvalues -- 5.15856 5.20550 5.22391 5.22465 5.22790 Alpha virt. eigenvalues -- 5.23176 5.23821 5.24339 5.25126 5.25559 Alpha virt. eigenvalues -- 5.27179 5.28016 5.30187 5.31773 5.34198 Alpha virt. eigenvalues -- 5.35146 5.35603 5.36045 5.36426 5.36666 Alpha virt. eigenvalues -- 5.37216 5.37386 5.37937 5.40223 5.49269 Alpha virt. eigenvalues -- 5.50898 5.51878 5.55055 5.55331 5.56532 Alpha virt. eigenvalues -- 5.57240 5.57623 5.58440 5.58729 5.59091 Alpha virt. eigenvalues -- 5.59752 5.60930 5.64080 5.64326 5.64935 Alpha virt. eigenvalues -- 5.65797 5.66990 5.67214 5.68735 5.69874 Alpha virt. eigenvalues -- 5.70104 5.70536 5.70982 5.72206 5.73268 Alpha virt. eigenvalues -- 5.73832 5.76194 5.76662 5.77758 5.78380 Alpha virt. eigenvalues -- 5.78915 5.80382 5.80618 5.82140 5.83124 Alpha virt. eigenvalues -- 5.86183 5.87415 5.91819 5.96368 5.98989 Alpha virt. eigenvalues -- 6.00139 6.02984 6.03365 6.04280 6.05430 Alpha virt. eigenvalues -- 6.06819 6.07366 6.10546 6.11013 6.11543 Alpha virt. eigenvalues -- 6.19859 6.21570 6.24225 6.25275 6.26952 Alpha virt. eigenvalues -- 6.27711 6.29940 6.32094 6.36927 6.40346 Alpha virt. eigenvalues -- 6.40778 6.41565 6.45060 6.53759 6.54746 Alpha virt. eigenvalues -- 6.56077 6.75760 6.79708 6.89766 6.91221 Alpha virt. eigenvalues -- 6.92487 6.95235 6.95685 6.95992 6.97233 Alpha virt. eigenvalues -- 6.97436 6.98944 6.99101 7.00170 7.01159 Alpha virt. eigenvalues -- 7.01681 7.02346 7.03074 7.03824 7.04855 Alpha virt. eigenvalues -- 7.05199 7.05621 7.05855 7.08494 7.08779 Alpha virt. eigenvalues -- 7.09498 7.10111 7.10447 7.11686 7.13310 Alpha virt. eigenvalues -- 7.16300 7.17230 7.19593 7.20010 7.21642 Alpha virt. eigenvalues -- 7.23385 7.28204 8.28035 8.31307 8.32157 Alpha virt. eigenvalues -- 9.14464 9.16908 9.18603 9.23267 9.28128 Alpha virt. eigenvalues -- 9.30989 9.33121 9.36063 9.40353 9.42457 Alpha virt. eigenvalues -- 9.46049 9.52788 9.55433 9.63164 9.70028 Alpha virt. eigenvalues -- 9.73803 9.74575 9.78950 16.84034 18.98080 Alpha virt. eigenvalues -- 19.01213 19.23175 19.34429 19.56924 19.62465 Alpha virt. eigenvalues -- 22.96399 22.98351 23.07858 23.15035 23.29088 Alpha virt. eigenvalues -- 23.30665 23.33692 23.39103 23.39248 23.39976 Alpha virt. eigenvalues -- 23.40796 23.42231 23.42463 23.43241 23.45223 Alpha virt. eigenvalues -- 23.48753 23.50670 23.50896 23.84154 23.85038 Alpha virt. eigenvalues -- 24.16852 24.20561 24.20723 31.44375 102.33014 Condensed to atoms (all electrons): Mulliken charges: 1 1 S -0.293396 2 S -0.034151 3 S -0.100492 4 S -0.082113 5 S -0.079241 6 S -0.277843 7 P 0.432152 8 C -0.146477 9 C -0.099075 10 C -0.050062 11 C -0.152266 12 C -0.027453 13 C 0.218844 14 C 0.065404 15 C -0.194045 16 C -0.085029 17 C -0.203837 18 C -0.331284 19 C 0.401840 20 C -0.208039 21 C -0.221019 22 C -0.071664 23 C -0.229843 24 C -0.184911 25 C 0.303550 26 C -0.184866 27 C -0.211349 28 C -0.088743 29 C -0.232687 30 C -0.131190 31 H 0.108456 32 H 0.122639 33 H 0.133437 34 H 0.128315 35 H 0.136462 36 H -0.045282 37 H 0.144759 38 H 0.135702 39 H 0.138938 40 H 0.140211 41 H 0.087147 42 H 0.136353 43 H 0.133244 44 H 0.138131 45 H 0.077459 46 H 0.092692 47 H 0.142029 48 H 0.136628 49 H 0.141261 50 H 0.044414 51 Rh 0.226291 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.293396 2 S -0.034151 3 S -0.100492 4 S -0.082113 5 S -0.079241 6 S -0.277843 7 P 0.432152 8 C -0.038021 9 C 0.023565 10 C 0.083376 11 C -0.023951 12 C 0.109008 13 C 0.218844 14 C 0.020122 15 C -0.049287 16 C 0.050673 17 C -0.064899 18 C -0.191073 19 C 0.401840 20 C -0.120892 21 C -0.084666 22 C 0.061579 23 C -0.091712 24 C -0.107452 25 C 0.303550 26 C -0.092173 27 C -0.069320 28 C 0.047884 29 C -0.091427 30 C -0.086775 51 Rh 0.226291 Electronic spatial extent (au): = 14643.0027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 12.7401 Y= -2.1207 Z= 0.2334 Tot= 12.9175 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.8569 YY= -225.4942 ZZ= -233.9640 XY= -0.0339 XZ= 1.9129 YZ= 3.1067 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.0852 YY= 11.2775 ZZ= 2.8077 XY= -0.0339 XZ= 1.9129 YZ= 3.1067 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 165.1419 YYY= -51.8973 ZZZ= 4.4957 XYY= -30.7193 XXY= -30.3392 XXZ= -3.9222 XZZ= 95.3079 YZZ= -30.4883 YYZ= 0.2805 XYZ= 9.3027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10070.5043 YYYY= -5226.4083 ZZZZ= -4608.9993 XXXY= 43.1350 XXXZ= -84.7056 YYYX= -22.1422 YYYZ= -47.0530 ZZZX= 96.3002 ZZZY= 36.4546 XXYY= -2647.8743 XXZZ= -2311.4848 YYZZ= -1654.5727 XXYZ= 128.1709 YYXZ= 60.5261 ZZXY= 9.3603 N-N= 5.026365106893D+03 E-N=-1.883100187509D+04 KE= 3.646128882949D+03 Unable to Open any file for archive entry. 1\1\GINC-CX3-3-15\FOpt\RMN15L\def2TZVPP\C23H20P1Rh1S6\RZEPA\05-Mar-202 6\0\\# opt freq scrf=(cpcm,solvent=dichloromethane) def2tzvpp mn15l\\V AYFAC\\0,1\S,-1.3855023963,-0.3335340211,-1.9005705016\S,-2.5012089351 ,1.2982210662,-1.4625278262\S,-4.4088660773,0.642288633,-1.0235164253\ S,-4.4692198536,0.5115550623,1.0138131829\S,-3.3620478795,-1.151142625 8,1.5172385796\S,-1.4213665528,-0.5594180353,1.6801730006\P,1.24079372 82,0.3747501462,0.0555590873\C,1.3972637877,-2.9142642655,0.0541203599 \C,0.9292956457,-2.9177872166,-1.3066847814\C,-0.4509110767,-3.3221588 666,-1.283882157\C,-0.8433393014,-3.5403401318,0.0634533921\C,0.305230 8976,-3.280719443,0.8992201421\C,2.0049647289,0.5577414816,1.703870343 \C,1.9156059909,-0.4532517488,2.6745769255\C,2.5543210645,-0.306338219 5,3.9136637421\C,3.2893931004,0.8504756055,4.1903151579\C,3.3877301364 ,1.8654037436,3.2263079378\C,2.748173202,1.7227027215,1.99345949\C,0.5 825843358,2.0472472088,-0.2601834342\C,-0.1022347821,2.7010711673,0.78 5069012\C,-0.6918940886,3.9504024749,0.5734559795\C,-0.613550725,4.561 0667398,-0.684918829\C,0.0647866066,3.91943571,-1.7277728422\C,0.65977 68188,2.6692291674,-1.5194100741\C,2.6503878551,0.138327573,-1.0906226 979\C,3.9858389737,0.094443291,-0.6480099374\C,5.0260132501,-0.1332191 242,-1.559883591\C,4.7491111841,-0.3122989258,-2.9186554679\C,3.420796 1635,-0.2822100619,-3.3673019942\C,2.3795657587,-0.0724134769,-2.46008 77685\H,2.4016469034,-2.6438034947,0.3845367122\H,1.5197338945,-2.6942 214099,-2.1923957615\H,-1.1054783452,-3.3767704463,-2.1529183392\H,-1. 8390487563,-3.8105443573,0.409835815\H,0.3224766333,-3.343037137,1.985 870803\H,1.3318580891,-1.3519235213,2.4684971924\H,2.4696100921,-1.097 4568349,4.6625712223\H,3.7850792343,0.9664110182,5.1575361313\H,3.9629 569876,2.7702520986,3.4374350664\H,2.8292932499,2.5139982693,1.2413309 329\H,-0.1713924079,2.2299235176,1.7691542651\H,-1.2150119772,4.446385 9114,1.3948917273\H,-1.0758147514,5.5375792029,-0.8505809134\H,0.13738 94901,4.3925516821,-2.7103011101\H,1.1875348104,2.1867242819,-2.343597 2718\H,4.2241245288,0.2270628882,0.4091916609\H,6.056971776,-0.1705665 142,-1.1990138323\H,5.563208519,-0.4860816335,-3.6268425336\H,3.193359 3206,-0.4339527753,-4.4254606751\H,1.3413043072,-0.0852606545,-2.80740 01318\Rh,-0.1950721586,-1.4021227205,-0.152503964\\Version=ES64L-G16Re vC.01\State=1-A\HF=-3728.6637802\RMSD=4.277e-09\RMSF=8.763e-06\Dipole= 5.0125021,-0.8322727,0.1008627\Quadrupole=-10.4759958,8.3946302,2.0813 656,-0.0324505,1.4034113,2.2964193\PG=C01 [X(C23H20P1Rh1S6)]\\@ The archive entry for this job was punched. ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 4 days 0 hours 57 minutes 18.1 seconds. Elapsed time: 0 days 3 hours 4 minutes 49.6 seconds. File lengths (MBytes): RWF= 1304 Int= 0 D2E= 0 Chk= 144 Scr= 16 Normal termination of Gaussian 16 at Thu Mar 5 12:05:42 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" ------ VAYFAC ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-1.3855023963,-0.3335340211,-1.9005705016 S,0,-2.5012089351,1.2982210662,-1.4625278262 S,0,-4.4088660773,0.642288633,-1.0235164253 S,0,-4.4692198536,0.5115550623,1.0138131829 S,0,-3.3620478795,-1.1511426258,1.5172385796 S,0,-1.4213665528,-0.5594180353,1.6801730006 P,0,1.2407937282,0.3747501462,0.0555590873 C,0,1.3972637877,-2.9142642655,0.0541203599 C,0,0.9292956457,-2.9177872166,-1.3066847814 C,0,-0.4509110767,-3.3221588666,-1.283882157 C,0,-0.8433393014,-3.5403401318,0.0634533921 C,0,0.3052308976,-3.280719443,0.8992201421 C,0,2.0049647289,0.5577414816,1.703870343 C,0,1.9156059909,-0.4532517488,2.6745769255 C,0,2.5543210645,-0.3063382195,3.9136637421 C,0,3.2893931004,0.8504756055,4.1903151579 C,0,3.3877301364,1.8654037436,3.2263079378 C,0,2.748173202,1.7227027215,1.99345949 C,0,0.5825843358,2.0472472088,-0.2601834342 C,0,-0.1022347821,2.7010711673,0.785069012 C,0,-0.6918940886,3.9504024749,0.5734559795 C,0,-0.613550725,4.5610667398,-0.684918829 C,0,0.0647866066,3.91943571,-1.7277728422 C,0,0.6597768188,2.6692291674,-1.5194100741 C,0,2.6503878551,0.138327573,-1.0906226979 C,0,3.9858389737,0.094443291,-0.6480099374 C,0,5.0260132501,-0.1332191242,-1.559883591 C,0,4.7491111841,-0.3122989258,-2.9186554679 C,0,3.4207961635,-0.2822100619,-3.3673019942 C,0,2.3795657587,-0.0724134769,-2.4600877685 H,0,2.4016469034,-2.6438034947,0.3845367122 H,0,1.5197338945,-2.6942214099,-2.1923957615 H,0,-1.1054783452,-3.3767704463,-2.1529183392 H,0,-1.8390487563,-3.8105443573,0.409835815 H,0,0.3224766333,-3.343037137,1.985870803 H,0,1.3318580891,-1.3519235213,2.4684971924 H,0,2.4696100921,-1.0974568349,4.6625712223 H,0,3.7850792343,0.9664110182,5.1575361313 H,0,3.9629569876,2.7702520986,3.4374350664 H,0,2.8292932499,2.5139982693,1.2413309329 H,0,-0.1713924079,2.2299235176,1.7691542651 H,0,-1.2150119772,4.4463859114,1.3948917273 H,0,-1.0758147514,5.5375792029,-0.8505809134 H,0,0.1373894901,4.3925516821,-2.7103011101 H,0,1.1875348104,2.1867242819,-2.3435972718 H,0,4.2241245288,0.2270628882,0.4091916609 H,0,6.056971776,-0.1705665142,-1.1990138323 H,0,5.563208519,-0.4860816335,-3.6268425336 H,0,3.1933593206,-0.4339527753,-4.4254606751 H,0,1.3413043072,-0.0852606545,-2.8074001318 Rh,0,-0.1950721586,-1.4021227205,-0.152503964 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0247 calculate D2E/DX2 analytically ! ! R2 R(1,51) 2.3695 calculate D2E/DX2 analytically ! ! R3 R(2,3) 2.0645 calculate D2E/DX2 analytically ! ! R4 R(3,4) 2.0424 calculate D2E/DX2 analytically ! ! R5 R(4,5) 2.0601 calculate D2E/DX2 analytically ! ! R6 R(5,6) 2.0354 calculate D2E/DX2 analytically ! ! R7 R(6,51) 2.3606 calculate D2E/DX2 analytically ! ! R8 R(7,13) 1.826 calculate D2E/DX2 analytically ! ! R9 R(7,19) 1.8249 calculate D2E/DX2 analytically ! ! R10 R(7,25) 1.8321 calculate D2E/DX2 analytically ! ! R11 R(7,51) 2.294 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.439 calculate D2E/DX2 analytically ! ! R13 R(8,12) 1.4286 calculate D2E/DX2 analytically ! ! R14 R(8,31) 1.0914 calculate D2E/DX2 analytically ! ! R15 R(8,51) 2.2056 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.4384 calculate D2E/DX2 analytically ! ! R17 R(9,32) 1.0877 calculate D2E/DX2 analytically ! ! R18 R(9,51) 2.2121 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.4202 calculate D2E/DX2 analytically ! ! R20 R(10,33) 1.0893 calculate D2E/DX2 analytically ! ! R21 R(10,51) 2.2432 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.444 calculate D2E/DX2 analytically ! ! R23 R(11,34) 1.0883 calculate D2E/DX2 analytically ! ! R24 R(11,51) 2.2447 calculate D2E/DX2 analytically ! ! R25 R(12,35) 1.0886 calculate D2E/DX2 analytically ! ! R26 R(12,51) 2.2103 calculate D2E/DX2 analytically ! ! R27 R(13,14) 1.4044 calculate D2E/DX2 analytically ! ! R28 R(13,18) 1.4119 calculate D2E/DX2 analytically ! ! R29 R(14,15) 1.4017 calculate D2E/DX2 analytically ! ! R30 R(14,36) 1.0913 calculate D2E/DX2 analytically ! ! R31 R(15,16) 1.3982 calculate D2E/DX2 analytically ! ! R32 R(15,37) 1.0927 calculate D2E/DX2 analytically ! ! R33 R(16,17) 1.4032 calculate D2E/DX2 analytically ! ! R34 R(16,38) 1.093 calculate D2E/DX2 analytically ! ! R35 R(17,18) 1.3962 calculate D2E/DX2 analytically ! ! R36 R(17,39) 1.0928 calculate D2E/DX2 analytically ! ! R37 R(18,40) 1.0947 calculate D2E/DX2 analytically ! ! R38 R(19,20) 1.4103 calculate D2E/DX2 analytically ! ! R39 R(19,24) 1.4066 calculate D2E/DX2 analytically ! ! R40 R(20,21) 1.3976 calculate D2E/DX2 analytically ! ! R41 R(20,41) 1.0932 calculate D2E/DX2 analytically ! ! R42 R(21,22) 1.4009 calculate D2E/DX2 analytically ! ! R43 R(21,42) 1.0929 calculate D2E/DX2 analytically ! ! R44 R(22,23) 1.3998 calculate D2E/DX2 analytically ! ! R45 R(22,43) 1.093 calculate D2E/DX2 analytically ! ! R46 R(23,24) 1.4002 calculate D2E/DX2 analytically ! ! R47 R(23,44) 1.0929 calculate D2E/DX2 analytically ! ! R48 R(24,45) 1.0912 calculate D2E/DX2 analytically ! ! R49 R(25,26) 1.4076 calculate D2E/DX2 analytically ! ! R50 R(25,30) 1.4118 calculate D2E/DX2 analytically ! ! R51 R(26,27) 1.4019 calculate D2E/DX2 analytically ! ! R52 R(26,46) 1.0918 calculate D2E/DX2 analytically ! ! R53 R(27,28) 1.3982 calculate D2E/DX2 analytically ! ! R54 R(27,47) 1.0929 calculate D2E/DX2 analytically ! ! R55 R(28,29) 1.4024 calculate D2E/DX2 analytically ! ! R56 R(28,48) 1.0929 calculate D2E/DX2 analytically ! ! R57 R(29,30) 1.3969 calculate D2E/DX2 analytically ! ! R58 R(29,49) 1.0929 calculate D2E/DX2 analytically ! ! R59 R(30,50) 1.0949 calculate D2E/DX2 analytically ! ! A1 A(2,1,51) 118.7302 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 107.4058 calculate D2E/DX2 analytically ! ! A3 A(2,3,4) 105.0559 calculate D2E/DX2 analytically ! ! A4 A(3,4,5) 106.2332 calculate D2E/DX2 analytically ! ! A5 A(4,5,6) 107.2988 calculate D2E/DX2 analytically ! ! A6 A(5,6,51) 109.2305 calculate D2E/DX2 analytically ! ! A7 A(13,7,19) 102.432 calculate D2E/DX2 analytically ! ! A8 A(13,7,25) 104.8137 calculate D2E/DX2 analytically ! ! A9 A(13,7,51) 114.9256 calculate D2E/DX2 analytically ! ! A10 A(19,7,25) 106.7103 calculate D2E/DX2 analytically ! ! A11 A(19,7,51) 117.9336 calculate D2E/DX2 analytically ! ! A12 A(25,7,51) 108.9586 calculate D2E/DX2 analytically ! ! A13 A(9,8,12) 108.0702 calculate D2E/DX2 analytically ! ! A14 A(9,8,31) 125.8861 calculate D2E/DX2 analytically ! ! A15 A(12,8,31) 126.0103 calculate D2E/DX2 analytically ! ! A16 A(31,8,51) 121.5242 calculate D2E/DX2 analytically ! ! A17 A(8,9,10) 107.3218 calculate D2E/DX2 analytically ! ! A18 A(8,9,32) 126.3706 calculate D2E/DX2 analytically ! ! A19 A(10,9,32) 126.268 calculate D2E/DX2 analytically ! ! A20 A(32,9,51) 124.0515 calculate D2E/DX2 analytically ! ! A21 A(9,10,11) 108.8669 calculate D2E/DX2 analytically ! ! A22 A(9,10,33) 125.3113 calculate D2E/DX2 analytically ! ! A23 A(11,10,33) 125.6691 calculate D2E/DX2 analytically ! ! A24 A(33,10,51) 120.9171 calculate D2E/DX2 analytically ! ! A25 A(10,11,12) 107.559 calculate D2E/DX2 analytically ! ! A26 A(10,11,34) 126.3632 calculate D2E/DX2 analytically ! ! A27 A(12,11,34) 126.0262 calculate D2E/DX2 analytically ! ! A28 A(34,11,51) 122.0958 calculate D2E/DX2 analytically ! ! A29 A(8,12,11) 108.1643 calculate D2E/DX2 analytically ! ! A30 A(8,12,35) 126.3752 calculate D2E/DX2 analytically ! ! A31 A(11,12,35) 125.4558 calculate D2E/DX2 analytically ! ! A32 A(35,12,51) 121.8181 calculate D2E/DX2 analytically ! ! A33 A(7,13,14) 121.6783 calculate D2E/DX2 analytically ! ! A34 A(7,13,18) 119.2178 calculate D2E/DX2 analytically ! ! A35 A(14,13,18) 119.0588 calculate D2E/DX2 analytically ! ! A36 A(13,14,15) 120.4337 calculate D2E/DX2 analytically ! ! A37 A(13,14,36) 119.7579 calculate D2E/DX2 analytically ! ! A38 A(15,14,36) 119.8011 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 120.0763 calculate D2E/DX2 analytically ! ! A40 A(14,15,37) 119.6471 calculate D2E/DX2 analytically ! ! A41 A(16,15,37) 120.2756 calculate D2E/DX2 analytically ! ! A42 A(15,16,17) 119.9543 calculate D2E/DX2 analytically ! ! A43 A(15,16,38) 120.0831 calculate D2E/DX2 analytically ! ! A44 A(17,16,38) 119.9624 calculate D2E/DX2 analytically ! ! A45 A(16,17,18) 120.0396 calculate D2E/DX2 analytically ! ! A46 A(16,17,39) 120.2016 calculate D2E/DX2 analytically ! ! A47 A(18,17,39) 119.7587 calculate D2E/DX2 analytically ! ! A48 A(13,18,17) 120.4366 calculate D2E/DX2 analytically ! ! A49 A(13,18,40) 119.6372 calculate D2E/DX2 analytically ! ! A50 A(17,18,40) 119.924 calculate D2E/DX2 analytically ! ! A51 A(7,19,20) 118.1508 calculate D2E/DX2 analytically ! ! A52 A(7,19,24) 122.7089 calculate D2E/DX2 analytically ! ! A53 A(20,19,24) 119.0222 calculate D2E/DX2 analytically ! ! A54 A(19,20,21) 120.4685 calculate D2E/DX2 analytically ! ! A55 A(19,20,41) 119.872 calculate D2E/DX2 analytically ! ! A56 A(21,20,41) 119.6594 calculate D2E/DX2 analytically ! ! A57 A(20,21,22) 120.137 calculate D2E/DX2 analytically ! ! A58 A(20,21,42) 119.5922 calculate D2E/DX2 analytically ! ! A59 A(22,21,42) 120.2707 calculate D2E/DX2 analytically ! ! A60 A(21,22,23) 119.7688 calculate D2E/DX2 analytically ! ! A61 A(21,22,43) 120.1277 calculate D2E/DX2 analytically ! ! A62 A(23,22,43) 120.1027 calculate D2E/DX2 analytically ! ! A63 A(22,23,24) 120.2883 calculate D2E/DX2 analytically ! ! A64 A(22,23,44) 120.2336 calculate D2E/DX2 analytically ! ! A65 A(24,23,44) 119.4777 calculate D2E/DX2 analytically ! ! A66 A(19,24,23) 120.3141 calculate D2E/DX2 analytically ! ! A67 A(19,24,45) 120.4782 calculate D2E/DX2 analytically ! ! A68 A(23,24,45) 119.207 calculate D2E/DX2 analytically ! ! A69 A(7,25,26) 122.4976 calculate D2E/DX2 analytically ! ! A70 A(7,25,30) 118.589 calculate D2E/DX2 analytically ! ! A71 A(26,25,30) 118.84 calculate D2E/DX2 analytically ! ! A72 A(25,26,27) 120.2972 calculate D2E/DX2 analytically ! ! A73 A(25,26,46) 120.515 calculate D2E/DX2 analytically ! ! A74 A(27,26,46) 119.185 calculate D2E/DX2 analytically ! ! A75 A(26,27,28) 120.3956 calculate D2E/DX2 analytically ! ! A76 A(26,27,47) 119.3855 calculate D2E/DX2 analytically ! ! A77 A(28,27,47) 120.2189 calculate D2E/DX2 analytically ! ! A78 A(27,28,29) 119.7181 calculate D2E/DX2 analytically ! ! A79 A(27,28,48) 120.1685 calculate D2E/DX2 analytically ! ! A80 A(29,28,48) 120.1099 calculate D2E/DX2 analytically ! ! A81 A(28,29,30) 120.0989 calculate D2E/DX2 analytically ! ! A82 A(28,29,49) 120.2574 calculate D2E/DX2 analytically ! ! A83 A(30,29,49) 119.64 calculate D2E/DX2 analytically ! ! A84 A(25,30,29) 120.6252 calculate D2E/DX2 analytically ! ! A85 A(25,30,50) 119.4298 calculate D2E/DX2 analytically ! ! A86 A(29,30,50) 119.9389 calculate D2E/DX2 analytically ! ! A87 A(1,51,6) 98.6712 calculate D2E/DX2 analytically ! ! A88 A(1,51,7) 91.8371 calculate D2E/DX2 analytically ! ! A89 A(1,51,8) 137.815 calculate D2E/DX2 analytically ! ! A90 A(1,51,9) 100.3364 calculate D2E/DX2 analytically ! ! A91 A(1,51,10) 87.514 calculate D2E/DX2 analytically ! ! A92 A(1,51,11) 110.8213 calculate D2E/DX2 analytically ! ! A93 A(1,51,12) 147.9975 calculate D2E/DX2 analytically ! ! A94 A(6,51,7) 88.7525 calculate D2E/DX2 analytically ! ! A95 A(6,51,8) 123.1643 calculate D2E/DX2 analytically ! ! A96 A(6,51,9) 156.0186 calculate D2E/DX2 analytically ! ! A97 A(6,51,10) 129.6323 calculate D2E/DX2 analytically ! ! A98 A(6,51,11) 96.6227 calculate D2E/DX2 analytically ! ! A99 A(6,51,12) 92.9568 calculate D2E/DX2 analytically ! ! A100 A(7,51,8) 94.0519 calculate D2E/DX2 analytically ! ! A101 A(7,51,9) 105.0637 calculate D2E/DX2 analytically ! ! A102 A(7,51,10) 141.272 calculate D2E/DX2 analytically ! ! A103 A(7,51,11) 155.487 calculate D2E/DX2 analytically ! ! A104 A(7,51,12) 118.2616 calculate D2E/DX2 analytically ! ! A105 A(8,51,10) 62.7918 calculate D2E/DX2 analytically ! ! A106 A(8,51,11) 63.0271 calculate D2E/DX2 analytically ! ! A107 A(9,51,11) 62.8925 calculate D2E/DX2 analytically ! ! A108 A(9,51,12) 63.3132 calculate D2E/DX2 analytically ! ! A109 A(10,51,12) 62.505 calculate D2E/DX2 analytically ! ! D1 D(51,1,2,3) -91.3884 calculate D2E/DX2 analytically ! ! D2 D(2,1,51,6) 20.0379 calculate D2E/DX2 analytically ! ! D3 D(2,1,51,7) -68.9799 calculate D2E/DX2 analytically ! ! D4 D(2,1,51,8) -167.0664 calculate D2E/DX2 analytically ! ! D5 D(2,1,51,9) -174.654 calculate D2E/DX2 analytically ! ! D6 D(2,1,51,10) 149.7716 calculate D2E/DX2 analytically ! ! D7 D(2,1,51,11) 120.5714 calculate D2E/DX2 analytically ! ! D8 D(2,1,51,12) 130.067 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 96.4058 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,5) -73.661 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,6) 86.8697 calculate D2E/DX2 analytically ! ! D12 D(4,5,6,51) -108.0721 calculate D2E/DX2 analytically ! ! D13 D(5,6,51,1) 60.7127 calculate D2E/DX2 analytically ! ! D14 D(5,6,51,7) 152.3812 calculate D2E/DX2 analytically ! ! D15 D(5,6,51,8) -113.5934 calculate D2E/DX2 analytically ! ! D16 D(5,6,51,9) -81.4168 calculate D2E/DX2 analytically ! ! D17 D(5,6,51,10) -33.2633 calculate D2E/DX2 analytically ! ! D18 D(5,6,51,11) -51.6015 calculate D2E/DX2 analytically ! ! D19 D(5,6,51,12) -89.382 calculate D2E/DX2 analytically ! ! D20 D(19,7,13,14) 140.7263 calculate D2E/DX2 analytically ! ! D21 D(19,7,13,18) -41.7414 calculate D2E/DX2 analytically ! ! D22 D(25,7,13,14) -107.9976 calculate D2E/DX2 analytically ! ! D23 D(25,7,13,18) 69.5346 calculate D2E/DX2 analytically ! ! D24 D(51,7,13,14) 11.5717 calculate D2E/DX2 analytically ! ! D25 D(51,7,13,18) -170.896 calculate D2E/DX2 analytically ! ! D26 D(13,7,19,20) -44.5287 calculate D2E/DX2 analytically ! ! D27 D(13,7,19,24) 139.4653 calculate D2E/DX2 analytically ! ! D28 D(25,7,19,20) -154.3776 calculate D2E/DX2 analytically ! ! D29 D(25,7,19,24) 29.6163 calculate D2E/DX2 analytically ! ! D30 D(51,7,19,20) 82.726 calculate D2E/DX2 analytically ! ! D31 D(51,7,19,24) -93.28 calculate D2E/DX2 analytically ! ! D32 D(13,7,25,26) 1.406 calculate D2E/DX2 analytically ! ! D33 D(13,7,25,30) 178.252 calculate D2E/DX2 analytically ! ! D34 D(19,7,25,26) 109.5795 calculate D2E/DX2 analytically ! ! D35 D(19,7,25,30) -73.5745 calculate D2E/DX2 analytically ! ! D36 D(51,7,25,26) -122.0835 calculate D2E/DX2 analytically ! ! D37 D(51,7,25,30) 54.7624 calculate D2E/DX2 analytically ! ! D38 D(13,7,51,1) 154.4078 calculate D2E/DX2 analytically ! ! D39 D(13,7,51,6) 55.7705 calculate D2E/DX2 analytically ! ! D40 D(13,7,51,8) -67.3909 calculate D2E/DX2 analytically ! ! D41 D(13,7,51,9) -104.3743 calculate D2E/DX2 analytically ! ! D42 D(13,7,51,10) -117.2752 calculate D2E/DX2 analytically ! ! D43 D(13,7,51,11) -47.5431 calculate D2E/DX2 analytically ! ! D44 D(13,7,51,12) -36.916 calculate D2E/DX2 analytically ! ! D45 D(19,7,51,1) 33.4031 calculate D2E/DX2 analytically ! ! D46 D(19,7,51,6) -65.2342 calculate D2E/DX2 analytically ! ! D47 D(19,7,51,8) 171.6044 calculate D2E/DX2 analytically ! ! D48 D(19,7,51,9) 134.621 calculate D2E/DX2 analytically ! ! D49 D(19,7,51,10) 121.7201 calculate D2E/DX2 analytically ! ! D50 D(19,7,51,11) -168.5478 calculate D2E/DX2 analytically ! ! D51 D(19,7,51,12) -157.9207 calculate D2E/DX2 analytically ! ! D52 D(25,7,51,1) -88.3501 calculate D2E/DX2 analytically ! ! D53 D(25,7,51,6) 173.0127 calculate D2E/DX2 analytically ! ! D54 D(25,7,51,8) 49.8513 calculate D2E/DX2 analytically ! ! D55 D(25,7,51,9) 12.8678 calculate D2E/DX2 analytically ! ! D56 D(25,7,51,10) -0.0331 calculate D2E/DX2 analytically ! ! D57 D(25,7,51,11) 69.699 calculate D2E/DX2 analytically ! ! D58 D(25,7,51,12) 80.3262 calculate D2E/DX2 analytically ! ! D59 D(12,8,9,10) -1.3799 calculate D2E/DX2 analytically ! ! D60 D(12,8,9,32) -179.1956 calculate D2E/DX2 analytically ! ! D61 D(31,8,9,10) -179.3763 calculate D2E/DX2 analytically ! ! D62 D(31,8,9,32) 2.808 calculate D2E/DX2 analytically ! ! D63 D(9,8,12,11) 1.1199 calculate D2E/DX2 analytically ! ! D64 D(9,8,12,35) -178.1177 calculate D2E/DX2 analytically ! ! D65 D(31,8,12,11) 179.1132 calculate D2E/DX2 analytically ! ! D66 D(31,8,12,35) -0.1245 calculate D2E/DX2 analytically ! ! D67 D(31,8,51,1) 109.0149 calculate D2E/DX2 analytically ! ! D68 D(31,8,51,6) -79.3834 calculate D2E/DX2 analytically ! ! D69 D(31,8,51,7) 11.7751 calculate D2E/DX2 analytically ! ! D70 D(31,8,51,10) 159.2296 calculate D2E/DX2 analytically ! ! D71 D(31,8,51,11) -159.1306 calculate D2E/DX2 analytically ! ! D72 D(8,9,10,11) 1.1278 calculate D2E/DX2 analytically ! ! D73 D(8,9,10,33) 176.8389 calculate D2E/DX2 analytically ! ! D74 D(32,9,10,11) 178.9463 calculate D2E/DX2 analytically ! ! D75 D(32,9,10,33) -5.3426 calculate D2E/DX2 analytically ! ! D76 D(32,9,51,1) 50.2522 calculate D2E/DX2 analytically ! ! D77 D(32,9,51,6) -167.8359 calculate D2E/DX2 analytically ! ! D78 D(32,9,51,7) -44.4993 calculate D2E/DX2 analytically ! ! D79 D(32,9,51,11) 158.4647 calculate D2E/DX2 analytically ! ! D80 D(32,9,51,12) -158.9257 calculate D2E/DX2 analytically ! ! D81 D(9,10,11,12) -0.4421 calculate D2E/DX2 analytically ! ! D82 D(9,10,11,34) 177.0624 calculate D2E/DX2 analytically ! ! D83 D(33,10,11,12) -176.134 calculate D2E/DX2 analytically ! ! D84 D(33,10,11,34) 1.3705 calculate D2E/DX2 analytically ! ! D85 D(33,10,51,1) -9.4347 calculate D2E/DX2 analytically ! ! D86 D(33,10,51,6) 89.7713 calculate D2E/DX2 analytically ! ! D87 D(33,10,51,7) -99.2716 calculate D2E/DX2 analytically ! ! D88 D(33,10,51,8) -158.3357 calculate D2E/DX2 analytically ! ! D89 D(33,10,51,12) 158.9442 calculate D2E/DX2 analytically ! ! D90 D(10,11,12,8) -0.4213 calculate D2E/DX2 analytically ! ! D91 D(10,11,12,35) 178.8251 calculate D2E/DX2 analytically ! ! D92 D(34,11,12,8) -177.9365 calculate D2E/DX2 analytically ! ! D93 D(34,11,12,35) 1.31 calculate D2E/DX2 analytically ! ! D94 D(34,11,51,1) -67.6003 calculate D2E/DX2 analytically ! ! D95 D(34,11,51,6) 34.319 calculate D2E/DX2 analytically ! ! D96 D(34,11,51,7) 135.9607 calculate D2E/DX2 analytically ! ! D97 D(34,11,51,8) 158.295 calculate D2E/DX2 analytically ! ! D98 D(34,11,51,9) -158.8028 calculate D2E/DX2 analytically ! ! D99 D(35,12,51,1) -135.8473 calculate D2E/DX2 analytically ! ! D100 D(35,12,51,6) -24.2849 calculate D2E/DX2 analytically ! ! D101 D(35,12,51,7) 65.8879 calculate D2E/DX2 analytically ! ! D102 D(35,12,51,9) 159.3291 calculate D2E/DX2 analytically ! ! D103 D(35,12,51,10) -158.1652 calculate D2E/DX2 analytically ! ! D104 D(7,13,14,15) 177.6057 calculate D2E/DX2 analytically ! ! D105 D(7,13,14,36) -3.3728 calculate D2E/DX2 analytically ! ! D106 D(18,13,14,15) 0.0696 calculate D2E/DX2 analytically ! ! D107 D(18,13,14,36) 179.0911 calculate D2E/DX2 analytically ! ! D108 D(7,13,18,17) -177.4372 calculate D2E/DX2 analytically ! ! D109 D(7,13,18,40) 2.0212 calculate D2E/DX2 analytically ! ! D110 D(14,13,18,17) 0.1603 calculate D2E/DX2 analytically ! ! D111 D(14,13,18,40) 179.6188 calculate D2E/DX2 analytically ! ! D112 D(13,14,15,16) -0.1487 calculate D2E/DX2 analytically ! ! D113 D(13,14,15,37) 179.5069 calculate D2E/DX2 analytically ! ! D114 D(36,14,15,16) -179.1698 calculate D2E/DX2 analytically ! ! D115 D(36,14,15,37) 0.4859 calculate D2E/DX2 analytically ! ! D116 D(14,15,16,17) -0.0016 calculate D2E/DX2 analytically ! ! D117 D(14,15,16,38) 179.8233 calculate D2E/DX2 analytically ! ! D118 D(37,15,16,17) -179.6551 calculate D2E/DX2 analytically ! ! D119 D(37,15,16,38) 0.1699 calculate D2E/DX2 analytically ! ! D120 D(15,16,17,18) 0.2308 calculate D2E/DX2 analytically ! ! D121 D(15,16,17,39) -179.8682 calculate D2E/DX2 analytically ! ! D122 D(38,16,17,18) -179.5943 calculate D2E/DX2 analytically ! ! D123 D(38,16,17,39) 0.3067 calculate D2E/DX2 analytically ! ! D124 D(16,17,18,13) -0.311 calculate D2E/DX2 analytically ! ! D125 D(16,17,18,40) -179.7678 calculate D2E/DX2 analytically ! ! D126 D(39,17,18,13) 179.7876 calculate D2E/DX2 analytically ! ! D127 D(39,17,18,40) 0.3307 calculate D2E/DX2 analytically ! ! D128 D(7,19,20,21) -176.3464 calculate D2E/DX2 analytically ! ! D129 D(7,19,20,41) 3.7962 calculate D2E/DX2 analytically ! ! D130 D(24,19,20,21) -0.1893 calculate D2E/DX2 analytically ! ! D131 D(24,19,20,41) 179.9532 calculate D2E/DX2 analytically ! ! D132 D(7,19,24,23) 176.0078 calculate D2E/DX2 analytically ! ! D133 D(7,19,24,45) -4.3016 calculate D2E/DX2 analytically ! ! D134 D(20,19,24,23) 0.035 calculate D2E/DX2 analytically ! ! D135 D(20,19,24,45) 179.7256 calculate D2E/DX2 analytically ! ! D136 D(19,20,21,22) 0.3746 calculate D2E/DX2 analytically ! ! D137 D(19,20,21,42) -179.7099 calculate D2E/DX2 analytically ! ! D138 D(41,20,21,22) -179.7676 calculate D2E/DX2 analytically ! ! D139 D(41,20,21,42) 0.1478 calculate D2E/DX2 analytically ! ! D140 D(20,21,22,23) -0.4025 calculate D2E/DX2 analytically ! ! D141 D(20,21,22,43) 179.925 calculate D2E/DX2 analytically ! ! D142 D(42,21,22,23) 179.6826 calculate D2E/DX2 analytically ! ! D143 D(42,21,22,43) 0.0101 calculate D2E/DX2 analytically ! ! D144 D(21,22,23,24) 0.2489 calculate D2E/DX2 analytically ! ! D145 D(21,22,23,44) -179.5128 calculate D2E/DX2 analytically ! ! D146 D(43,22,23,24) 179.9215 calculate D2E/DX2 analytically ! ! D147 D(43,22,23,44) 0.1598 calculate D2E/DX2 analytically ! ! D148 D(22,23,24,19) -0.066 calculate D2E/DX2 analytically ! ! D149 D(22,23,24,45) -179.7605 calculate D2E/DX2 analytically ! ! D150 D(44,23,24,19) 179.6974 calculate D2E/DX2 analytically ! ! D151 D(44,23,24,45) 0.0029 calculate D2E/DX2 analytically ! ! D152 D(7,25,26,27) 177.87 calculate D2E/DX2 analytically ! ! D153 D(7,25,26,46) -1.52 calculate D2E/DX2 analytically ! ! D154 D(30,25,26,27) 1.0316 calculate D2E/DX2 analytically ! ! D155 D(30,25,26,46) -178.3584 calculate D2E/DX2 analytically ! ! D156 D(7,25,30,29) -178.8055 calculate D2E/DX2 analytically ! ! D157 D(7,25,30,50) 0.2977 calculate D2E/DX2 analytically ! ! D158 D(26,25,30,29) -1.8421 calculate D2E/DX2 analytically ! ! D159 D(26,25,30,50) 177.261 calculate D2E/DX2 analytically ! ! D160 D(25,26,27,28) 0.3229 calculate D2E/DX2 analytically ! ! D161 D(25,26,27,47) -179.6195 calculate D2E/DX2 analytically ! ! D162 D(46,26,27,28) 179.7209 calculate D2E/DX2 analytically ! ! D163 D(46,26,27,47) -0.2214 calculate D2E/DX2 analytically ! ! D164 D(26,27,28,29) -0.8908 calculate D2E/DX2 analytically ! ! D165 D(26,27,28,48) 179.7864 calculate D2E/DX2 analytically ! ! D166 D(47,27,28,29) 179.051 calculate D2E/DX2 analytically ! ! D167 D(47,27,28,48) -0.2718 calculate D2E/DX2 analytically ! ! D168 D(27,28,29,30) 0.0837 calculate D2E/DX2 analytically ! ! D169 D(27,28,29,49) -179.2133 calculate D2E/DX2 analytically ! ! D170 D(48,28,29,30) 179.4069 calculate D2E/DX2 analytically ! ! D171 D(48,28,29,49) 0.1099 calculate D2E/DX2 analytically ! ! D172 D(28,29,30,25) 1.2956 calculate D2E/DX2 analytically ! ! D173 D(28,29,30,50) -177.8029 calculate D2E/DX2 analytically ! ! D174 D(49,29,30,25) -179.403 calculate D2E/DX2 analytically ! ! D175 D(49,29,30,50) 1.4984 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 C23H20PRhS6 Framework group C1[X(C23H20PRhS6)] Deg. of freedom 147 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 16 0 -1.388590 -0.329119 -1.898281 2 16 0 -2.503056 1.302084 -1.455056 3 16 0 -4.410328 0.645898 -1.014749 4 16 0 -4.467809 0.510712 1.022373 5 16 0 -3.360539 -1.153499 1.520557 6 16 0 -1.419404 -0.562855 1.682005 7 15 0 1.240773 0.373891 0.055629 8 6 0 1.396009 -2.915170 0.046743 9 6 0 0.926089 -2.915530 -1.313394 10 6 0 -0.454235 -3.319438 -1.289499 11 6 0 -0.844813 -3.540433 0.057916 12 6 0 0.305052 -3.283075 0.892602 13 6 0 2.007376 0.552977 1.703240 14 6 0 1.919030 -0.460112 2.671851 15 6 0 2.559577 -0.316158 3.910340 16 6 0 3.295478 0.839772 4.188476 17 6 0 3.392813 1.856778 3.226560 18 6 0 2.751435 1.717023 1.994320 19 6 0 0.582738 2.047322 -0.255496 20 6 0 -0.100336 2.699103 0.792172 21 6 0 -0.689830 3.949115 0.584149 22 6 0 -0.613063 4.562512 -0.672993 23 6 0 0.063538 3.922922 -1.718226 24 6 0 0.658358 2.672039 -1.513463 25 6 0 2.648634 0.139463 -1.093091 26 6 0 3.984702 0.094110 -0.652492 27 6 0 5.023482 -0.131935 -1.566355 28 6 0 4.744564 -0.307927 -2.925118 29 6 0 3.415619 -0.276359 -3.371791 30 6 0 2.375769 -0.068169 -2.462625 31 1 0 2.400966 -2.645809 0.376311 32 1 0 1.515340 -2.690239 -2.199458 33 1 0 -1.110069 -3.371898 -2.157713 34 1 0 -1.840126 -3.811027 0.405132 35 1 0 0.323832 -3.347786 1.979087 36 1 0 1.334651 -1.358112 2.464636 37 1 0 2.475643 -1.108888 4.657629 38 1 0 3.792594 0.953398 5.155237 39 1 0 3.968681 2.760947 3.438848 40 1 0 2.831773 2.509939 1.243815 41 1 0 -0.168259 2.225820 1.775318 42 1 0 -1.211584 4.443487 1.407422 43 1 0 -1.075198 5.539558 -0.835847 44 1 0 0.134909 4.398168 -2.699816 45 1 0 1.184753 2.191150 -2.339464 46 1 0 4.224553 0.224319 0.404655 47 1 0 6.054943 -0.170458 -1.207048 48 1 0 5.557580 -0.480456 -3.634853 49 1 0 3.186608 -0.425693 -4.429953 50 1 0 1.337006 -0.079868 -2.808475 51 45 0 -0.196055 -1.401987 -0.154275 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1335919 0.0910824 0.0863232 Standard basis: def2TZVPP (5D, 7F) There are 1535 symmetry adapted cartesian basis functions of A symmetry. There are 1343 symmetry adapted basis functions of A symmetry. 1343 basis functions, 2095 primitive gaussians, 1535 cartesian basis functions 143 alpha electrons 143 beta electrons nuclear repulsion energy 5026.3651068927 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 51. 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= 118828 NPrTT= 347352 LenC2= 97890 LenP2D= 195953. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1343 RedAO= T EigKep= 5.68D-06 NBF= 1343 NBsUse= 1343 1.00D-06 EigRej= -1.00D+00 NBFU= 1343 Defaulting to unpruned grid for atomic number 45. 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. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Inv3: Mode=1 IEnd= 47211267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2908. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3895 3281. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2908. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1857 1021. Error on total polarization charges = 0.02295 SCF Done: E(RMN15L) = -3728.66378024 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0226 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1343 NBasis= 1343 NAE= 143 NBE= 143 NFC= 0 NFV= 0 NROrb= 1343 NOA= 143 NOB= 143 NVA= 1200 NVB= 1200 **** Warning!!: The largest alpha MO coefficient is 0.44144997D+02 **** Warning!!: The smallest alpha delta epsilon is 0.94711873D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 118828 NPrTT= 347352 LenC2= 97890 LenP2D= 195953. LDataN: DoStor=T MaxTD1= 9 Len= 602 Number of processors reduced to 6 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 52 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. 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=1 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. Defaulting to unpruned grid for atomic number 45. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.72D-13 1.00D-09 XBig12= 9.98D+02 1.03D+01. AX will form 64 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.72D-13 1.00D-09 XBig12= 3.01D+02 2.73D+00. 153 vectors produced by pass 2 Test12= 1.72D-13 1.00D-09 XBig12= 7.63D+00 2.12D-01. 153 vectors produced by pass 3 Test12= 1.72D-13 1.00D-09 XBig12= 1.03D-01 2.79D-02. 153 vectors produced by pass 4 Test12= 1.72D-13 1.00D-09 XBig12= 5.44D-04 1.40D-03. 153 vectors produced by pass 5 Test12= 1.72D-13 1.00D-09 XBig12= 2.36D-06 8.84D-05. 84 vectors produced by pass 6 Test12= 1.72D-13 1.00D-09 XBig12= 8.84D-09 3.96D-06. 6 vectors produced by pass 7 Test12= 1.72D-13 1.00D-09 XBig12= 2.81D-11 3.45D-07. 3 vectors produced by pass 8 Test12= 1.72D-13 1.00D-09 XBig12= 9.11D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 1011 with 156 vectors. Isotropic polarizability for W= 0.000000 677.88 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.62576 -88.62441 -88.62341 -88.62202 -88.58680 Alpha occ. eigenvalues -- -88.58533 -76.87286 -10.18687 -10.18458 -10.18198 Alpha occ. eigenvalues -- -10.17720 -10.17715 -10.16885 -10.16683 -10.16314 Alpha occ. eigenvalues -- -10.16073 -10.16063 -10.15959 -10.15845 -10.15690 Alpha occ. eigenvalues -- -10.15513 -10.15499 -10.15495 -10.15429 -10.15417 Alpha occ. eigenvalues -- -10.15412 -10.15364 -10.15069 -10.14929 -10.14865 Alpha occ. eigenvalues -- -7.95918 -7.95793 -7.95601 -7.95439 -7.92104 Alpha occ. eigenvalues -- -7.91962 -6.61134 -5.90035 -5.89898 -5.89724 Alpha occ. eigenvalues -- -5.89576 -5.89541 -5.89417 -5.89214 -5.89043 Alpha occ. eigenvalues -- -5.88768 -5.88649 -5.88457 -5.88294 -5.86248 Alpha occ. eigenvalues -- -5.86100 -5.85556 -5.85403 -5.85065 -5.84940 Alpha occ. eigenvalues -- -4.73421 -4.73380 -4.73101 -3.27451 -2.03051 Alpha occ. eigenvalues -- -2.01438 -2.01362 -0.91468 -0.87691 -0.86865 Alpha occ. eigenvalues -- -0.86461 -0.82225 -0.78605 -0.77695 -0.75975 Alpha occ. eigenvalues -- -0.75866 -0.75615 -0.75175 -0.75054 -0.74049 Alpha occ. eigenvalues -- -0.73497 -0.72698 -0.65798 -0.65283 -0.61281 Alpha occ. eigenvalues -- -0.60801 -0.60342 -0.59766 -0.59715 -0.58647 Alpha occ. eigenvalues -- -0.55856 -0.55626 -0.55532 -0.53793 -0.53034 Alpha occ. eigenvalues -- -0.51065 -0.50748 -0.49056 -0.45308 -0.44994 Alpha occ. eigenvalues -- -0.44609 -0.44091 -0.43843 -0.43419 -0.42331 Alpha occ. eigenvalues -- -0.41558 -0.41312 -0.41210 -0.41115 -0.40690 Alpha occ. eigenvalues -- -0.40637 -0.40043 -0.39680 -0.38955 -0.38437 Alpha occ. eigenvalues -- -0.38332 -0.37590 -0.37276 -0.36745 -0.36358 Alpha occ. eigenvalues -- -0.36070 -0.35262 -0.33706 -0.33503 -0.33268 Alpha occ. eigenvalues -- -0.32938 -0.32620 -0.32254 -0.32084 -0.31823 Alpha occ. eigenvalues -- -0.31036 -0.30383 -0.28929 -0.28526 -0.27092 Alpha occ. eigenvalues -- -0.26186 -0.25734 -0.25470 -0.25214 -0.24988 Alpha occ. eigenvalues -- -0.24814 -0.24410 -0.23570 -0.22336 -0.21377 Alpha occ. eigenvalues -- -0.20347 -0.19991 -0.19012 Alpha virt. eigenvalues -- -0.09541 -0.09076 -0.06801 -0.05492 -0.05242 Alpha virt. eigenvalues -- -0.05096 -0.04667 -0.03997 -0.03798 -0.03086 Alpha virt. eigenvalues -- -0.02049 -0.01551 -0.01122 0.01096 0.01515 Alpha virt. eigenvalues -- 0.01759 0.02531 0.03111 0.03655 0.04023 Alpha virt. eigenvalues -- 0.05181 0.05768 0.06012 0.06594 0.06833 Alpha virt. eigenvalues -- 0.07208 0.07646 0.08264 0.08468 0.08834 Alpha virt. eigenvalues -- 0.09461 0.09761 0.09914 0.10350 0.10679 Alpha virt. eigenvalues -- 0.11160 0.11510 0.12069 0.12408 0.12577 Alpha virt. eigenvalues -- 0.13014 0.13839 0.14024 0.14446 0.14755 Alpha virt. eigenvalues -- 0.14885 0.15037 0.15451 0.16016 0.16374 Alpha virt. eigenvalues -- 0.16587 0.17057 0.17556 0.17837 0.18004 Alpha virt. eigenvalues -- 0.18183 0.18459 0.18648 0.19056 0.19619 Alpha virt. eigenvalues -- 0.19707 0.20015 0.20229 0.20662 0.21192 Alpha virt. eigenvalues -- 0.21251 0.21830 0.21972 0.22216 0.22495 Alpha virt. eigenvalues -- 0.22801 0.23117 0.23331 0.23543 0.23737 Alpha virt. eigenvalues -- 0.24205 0.24383 0.24564 0.24673 0.25046 Alpha virt. eigenvalues -- 0.25232 0.25449 0.26039 0.26194 0.26223 Alpha virt. eigenvalues -- 0.26563 0.26930 0.27419 0.27945 0.28570 Alpha virt. eigenvalues -- 0.28617 0.28884 0.29349 0.29484 0.30185 Alpha virt. eigenvalues -- 0.30508 0.30842 0.31038 0.31268 0.31512 Alpha virt. eigenvalues -- 0.31956 0.32165 0.32426 0.32957 0.33071 Alpha virt. eigenvalues -- 0.33326 0.33598 0.33971 0.34131 0.34635 Alpha virt. eigenvalues -- 0.34888 0.35024 0.35581 0.35819 0.35993 Alpha virt. eigenvalues -- 0.36419 0.36464 0.36954 0.37519 0.37845 Alpha virt. eigenvalues -- 0.37862 0.37917 0.38355 0.38568 0.39205 Alpha virt. eigenvalues -- 0.39507 0.39637 0.39860 0.40393 0.40827 Alpha virt. eigenvalues -- 0.40852 0.41195 0.41603 0.41901 0.42203 Alpha virt. eigenvalues -- 0.42407 0.42758 0.42885 0.43264 0.43630 Alpha virt. eigenvalues -- 0.43839 0.44152 0.44258 0.44587 0.44745 Alpha virt. eigenvalues -- 0.45195 0.45517 0.45720 0.45972 0.46392 Alpha virt. eigenvalues -- 0.46811 0.47381 0.47434 0.47656 0.48066 Alpha virt. eigenvalues -- 0.48339 0.48623 0.48846 0.49171 0.49580 Alpha virt. eigenvalues -- 0.49672 0.50091 0.50342 0.50597 0.50752 Alpha virt. eigenvalues -- 0.51103 0.51683 0.51884 0.52305 0.52787 Alpha virt. eigenvalues -- 0.52896 0.53217 0.53429 0.53759 0.53974 Alpha virt. eigenvalues -- 0.54554 0.54750 0.55082 0.55657 0.55957 Alpha virt. eigenvalues -- 0.56368 0.56896 0.57488 0.57786 0.58069 Alpha virt. eigenvalues -- 0.58516 0.58871 0.59009 0.59625 0.59774 Alpha virt. eigenvalues -- 0.60285 0.61062 0.61152 0.61866 0.61902 Alpha virt. eigenvalues -- 0.62096 0.62881 0.63357 0.63672 0.63985 Alpha virt. eigenvalues -- 0.64375 0.64934 0.65262 0.66084 0.66152 Alpha virt. eigenvalues -- 0.66298 0.66915 0.67425 0.67926 0.68327 Alpha virt. eigenvalues -- 0.68499 0.69150 0.69225 0.69609 0.69944 Alpha virt. eigenvalues -- 0.70150 0.70790 0.70920 0.71204 0.71349 Alpha virt. eigenvalues -- 0.71555 0.72173 0.72497 0.72667 0.72969 Alpha virt. eigenvalues -- 0.73157 0.73619 0.74386 0.74883 0.75431 Alpha virt. eigenvalues -- 0.75663 0.76100 0.76713 0.76816 0.76963 Alpha virt. eigenvalues -- 0.77666 0.78036 0.78658 0.78866 0.79218 Alpha virt. eigenvalues -- 0.79852 0.80894 0.81205 0.81638 0.81675 Alpha virt. eigenvalues -- 0.82267 0.82849 0.83492 0.83652 0.84149 Alpha virt. eigenvalues -- 0.84985 0.85567 0.85714 0.86053 0.86868 Alpha virt. eigenvalues -- 0.87412 0.87829 0.88473 0.88709 0.89264 Alpha virt. eigenvalues -- 0.89968 0.90149 0.90990 0.91975 0.92184 Alpha virt. eigenvalues -- 0.92556 0.93056 0.93100 0.93811 0.94010 Alpha virt. eigenvalues -- 0.94674 0.94994 0.95214 0.96017 0.96714 Alpha virt. eigenvalues -- 0.97116 0.97909 0.98416 0.98778 0.99433 Alpha virt. eigenvalues -- 1.00707 1.01157 1.01494 1.01528 1.01922 Alpha virt. eigenvalues -- 1.02868 1.03292 1.03648 1.04245 1.04568 Alpha virt. eigenvalues -- 1.04994 1.05128 1.05442 1.06392 1.06877 Alpha virt. eigenvalues -- 1.07016 1.07263 1.07754 1.08201 1.08631 Alpha virt. eigenvalues -- 1.08803 1.09198 1.09624 1.10312 1.11246 Alpha virt. eigenvalues -- 1.11947 1.12253 1.12776 1.13095 1.13626 Alpha virt. eigenvalues -- 1.14455 1.14742 1.15169 1.15303 1.15831 Alpha virt. eigenvalues -- 1.16298 1.16938 1.17590 1.18012 1.18133 Alpha virt. eigenvalues -- 1.18315 1.18961 1.19105 1.19445 1.20353 Alpha virt. eigenvalues -- 1.20675 1.21315 1.22209 1.23031 1.23503 Alpha virt. eigenvalues -- 1.24025 1.25088 1.25867 1.26095 1.26899 Alpha virt. eigenvalues -- 1.27237 1.28131 1.28476 1.28922 1.29119 Alpha virt. eigenvalues -- 1.29563 1.29764 1.30543 1.30708 1.31035 Alpha virt. eigenvalues -- 1.31703 1.32783 1.33210 1.33298 1.33956 Alpha virt. eigenvalues -- 1.34196 1.34564 1.35020 1.35631 1.35929 Alpha virt. eigenvalues -- 1.36261 1.36392 1.36657 1.37177 1.38326 Alpha virt. eigenvalues -- 1.38587 1.38768 1.39259 1.39392 1.40571 Alpha virt. eigenvalues -- 1.40735 1.40970 1.41515 1.41789 1.42036 Alpha virt. eigenvalues -- 1.42639 1.42954 1.43181 1.43597 1.43956 Alpha virt. eigenvalues -- 1.44339 1.44478 1.44735 1.45348 1.45508 Alpha virt. eigenvalues -- 1.46608 1.46815 1.47219 1.47476 1.47948 Alpha virt. eigenvalues -- 1.48284 1.48930 1.49207 1.49763 1.50120 Alpha virt. eigenvalues -- 1.50540 1.50932 1.51040 1.51938 1.52300 Alpha virt. eigenvalues -- 1.52685 1.53035 1.53325 1.53959 1.54934 Alpha virt. eigenvalues -- 1.55245 1.55489 1.56044 1.56603 1.56733 Alpha virt. eigenvalues -- 1.57492 1.58062 1.58134 1.58493 1.58741 Alpha virt. eigenvalues -- 1.59408 1.59863 1.60196 1.60708 1.60864 Alpha virt. eigenvalues -- 1.60980 1.61434 1.61955 1.62269 1.62700 Alpha virt. eigenvalues -- 1.62818 1.63167 1.63360 1.63838 1.63994 Alpha virt. eigenvalues -- 1.65145 1.65480 1.66046 1.66638 1.67003 Alpha virt. eigenvalues -- 1.67196 1.67245 1.67840 1.68237 1.68369 Alpha virt. eigenvalues -- 1.69145 1.69237 1.69666 1.70054 1.70359 Alpha virt. eigenvalues -- 1.70654 1.70861 1.71078 1.71561 1.72294 Alpha virt. eigenvalues -- 1.72532 1.72961 1.73399 1.73597 1.73877 Alpha virt. eigenvalues -- 1.74482 1.74835 1.75278 1.75481 1.76031 Alpha virt. eigenvalues -- 1.76323 1.76614 1.77100 1.77339 1.77658 Alpha virt. eigenvalues -- 1.77771 1.78707 1.78729 1.79079 1.79239 Alpha virt. eigenvalues -- 1.79705 1.80624 1.80867 1.81266 1.81963 Alpha virt. eigenvalues -- 1.82055 1.82276 1.82671 1.83024 1.83283 Alpha virt. eigenvalues -- 1.84103 1.84457 1.84574 1.85240 1.85660 Alpha virt. eigenvalues -- 1.85953 1.86735 1.87037 1.87419 1.87820 Alpha virt. eigenvalues -- 1.88539 1.89037 1.89410 1.90132 1.90755 Alpha virt. eigenvalues -- 1.90844 1.91363 1.91534 1.91652 1.92135 Alpha virt. eigenvalues -- 1.93204 1.93377 1.93953 1.94658 1.94849 Alpha virt. eigenvalues -- 1.95434 1.96145 1.96288 1.96447 1.96836 Alpha virt. eigenvalues -- 1.97076 1.97239 1.98033 1.98624 1.99082 Alpha virt. eigenvalues -- 1.99820 1.99921 2.00228 2.01212 2.01652 Alpha virt. eigenvalues -- 2.01936 2.02888 2.03221 2.03890 2.04424 Alpha virt. eigenvalues -- 2.05078 2.05684 2.06495 2.07010 2.07793 Alpha virt. eigenvalues -- 2.08276 2.08772 2.09641 2.09824 2.10431 Alpha virt. eigenvalues -- 2.10671 2.11623 2.11818 2.11909 2.12641 Alpha virt. eigenvalues -- 2.13472 2.14006 2.14693 2.14810 2.15225 Alpha virt. eigenvalues -- 2.15648 2.16421 2.16612 2.17613 2.18280 Alpha virt. eigenvalues -- 2.18981 2.19243 2.19799 2.20618 2.20977 Alpha virt. eigenvalues -- 2.21652 2.21793 2.22573 2.23032 2.23652 Alpha virt. eigenvalues -- 2.23790 2.24640 2.25073 2.25558 2.25701 Alpha virt. eigenvalues -- 2.26446 2.26798 2.28623 2.29321 2.29688 Alpha virt. eigenvalues -- 2.31121 2.31718 2.32246 2.33030 2.33621 Alpha virt. eigenvalues -- 2.34666 2.34766 2.35604 2.36740 2.37758 Alpha virt. eigenvalues -- 2.38248 2.38391 2.39459 2.40550 2.40852 Alpha virt. eigenvalues -- 2.41164 2.42220 2.42885 2.44069 2.44525 Alpha virt. eigenvalues -- 2.44623 2.45676 2.46657 2.47020 2.48068 Alpha virt. eigenvalues -- 2.48726 2.49283 2.49491 2.49798 2.50854 Alpha virt. eigenvalues -- 2.51453 2.51639 2.52136 2.53274 2.54770 Alpha virt. eigenvalues -- 2.55834 2.56834 2.57075 2.57851 2.59023 Alpha virt. eigenvalues -- 2.59168 2.59613 2.60537 2.60582 2.61097 Alpha virt. eigenvalues -- 2.61509 2.61844 2.62390 2.62519 2.63191 Alpha virt. eigenvalues -- 2.63615 2.64074 2.64913 2.65662 2.66738 Alpha virt. eigenvalues -- 2.67091 2.67726 2.68486 2.70077 2.70397 Alpha virt. eigenvalues -- 2.70818 2.72129 2.72779 2.73381 2.74985 Alpha virt. eigenvalues -- 2.75898 2.76757 2.77884 2.78778 2.79433 Alpha virt. eigenvalues -- 2.80420 2.81275 2.81848 2.82448 2.82843 Alpha virt. eigenvalues -- 2.84149 2.84956 2.85645 2.85827 2.86165 Alpha virt. eigenvalues -- 2.86442 2.86623 2.87386 2.87623 2.88069 Alpha virt. eigenvalues -- 2.88503 2.88849 2.89868 2.89975 2.90329 Alpha virt. eigenvalues -- 2.91302 2.91680 2.92766 2.93330 2.93609 Alpha virt. eigenvalues -- 2.94326 2.94999 2.95260 2.96783 2.96987 Alpha virt. eigenvalues -- 2.98525 2.98842 2.99735 3.00170 3.01460 Alpha virt. eigenvalues -- 3.01928 3.02197 3.02398 3.03157 3.04574 Alpha virt. eigenvalues -- 3.05369 3.05637 3.06874 3.07081 3.07711 Alpha virt. eigenvalues -- 3.07918 3.08806 3.09228 3.09972 3.10485 Alpha virt. eigenvalues -- 3.10742 3.11660 3.12204 3.12957 3.13722 Alpha virt. eigenvalues -- 3.14168 3.15698 3.16268 3.16864 3.17323 Alpha virt. eigenvalues -- 3.17826 3.17913 3.18665 3.19119 3.19772 Alpha virt. eigenvalues -- 3.20274 3.20440 3.20960 3.21383 3.21532 Alpha virt. eigenvalues -- 3.21944 3.22261 3.23225 3.23488 3.23667 Alpha virt. eigenvalues -- 3.24259 3.24519 3.25037 3.25554 3.25863 Alpha virt. eigenvalues -- 3.26197 3.26520 3.27342 3.27758 3.28244 Alpha virt. eigenvalues -- 3.29063 3.29288 3.30134 3.31338 3.31502 Alpha virt. eigenvalues -- 3.32027 3.32667 3.33461 3.33691 3.33986 Alpha virt. eigenvalues -- 3.34902 3.35127 3.35603 3.35964 3.36445 Alpha virt. eigenvalues -- 3.36889 3.37207 3.37572 3.38049 3.38694 Alpha virt. eigenvalues -- 3.39036 3.39142 3.39970 3.40375 3.40600 Alpha virt. eigenvalues -- 3.41698 3.42091 3.42373 3.42964 3.43105 Alpha virt. eigenvalues -- 3.43284 3.43985 3.44142 3.44532 3.45286 Alpha virt. eigenvalues -- 3.45532 3.45695 3.46078 3.46601 3.47177 Alpha virt. eigenvalues -- 3.48141 3.48438 3.49243 3.49548 3.49803 Alpha virt. eigenvalues -- 3.50228 3.50247 3.51575 3.51884 3.52808 Alpha virt. eigenvalues -- 3.52975 3.53236 3.54283 3.54686 3.54994 Alpha virt. eigenvalues -- 3.55551 3.56415 3.56689 3.56937 3.57256 Alpha virt. eigenvalues -- 3.57725 3.58844 3.59316 3.59640 3.59938 Alpha virt. eigenvalues -- 3.60306 3.60431 3.61266 3.61821 3.62454 Alpha virt. eigenvalues -- 3.62739 3.63746 3.64242 3.65065 3.65365 Alpha virt. eigenvalues -- 3.65566 3.66207 3.66875 3.67133 3.67877 Alpha virt. eigenvalues -- 3.68245 3.68372 3.69400 3.70019 3.70152 Alpha virt. eigenvalues -- 3.70662 3.71916 3.71969 3.72295 3.72955 Alpha virt. eigenvalues -- 3.73390 3.73943 3.74749 3.75171 3.75380 Alpha virt. eigenvalues -- 3.76341 3.76955 3.77784 3.78069 3.78593 Alpha virt. eigenvalues -- 3.79574 3.80108 3.80532 3.81080 3.81178 Alpha virt. eigenvalues -- 3.81960 3.83132 3.84484 3.84744 3.85069 Alpha virt. eigenvalues -- 3.86868 3.88007 3.88590 3.89908 3.90470 Alpha virt. eigenvalues -- 3.91460 3.91832 3.92641 3.93063 3.94201 Alpha virt. eigenvalues -- 3.94525 3.96696 3.97525 3.98052 3.98857 Alpha virt. eigenvalues -- 3.99483 4.00689 4.01272 4.03141 4.03303 Alpha virt. eigenvalues -- 4.04689 4.04744 4.05072 4.05327 4.05857 Alpha virt. eigenvalues -- 4.06249 4.06671 4.06985 4.07477 4.07970 Alpha virt. eigenvalues -- 4.08391 4.08900 4.09279 4.09683 4.11629 Alpha virt. eigenvalues -- 4.12382 4.12765 4.13899 4.14429 4.14712 Alpha virt. eigenvalues -- 4.15211 4.15631 4.16068 4.16396 4.16968 Alpha virt. eigenvalues -- 4.17041 4.17601 4.18251 4.18616 4.19252 Alpha virt. eigenvalues -- 4.19996 4.20087 4.20865 4.20949 4.21166 Alpha virt. eigenvalues -- 4.21556 4.22532 4.23305 4.23431 4.24258 Alpha virt. eigenvalues -- 4.24631 4.25732 4.29375 4.29760 4.30780 Alpha virt. eigenvalues -- 4.31950 4.32498 4.33553 4.34400 4.34956 Alpha virt. eigenvalues -- 4.37905 4.39916 4.40961 4.41164 4.41846 Alpha virt. eigenvalues -- 4.42343 4.43036 4.43414 4.43584 4.43982 Alpha virt. eigenvalues -- 4.44479 4.44646 4.45319 4.45539 4.46104 Alpha virt. eigenvalues -- 4.46571 4.46738 4.47672 4.48311 4.48454 Alpha virt. eigenvalues -- 4.49329 4.49596 4.50458 4.50894 4.51153 Alpha virt. eigenvalues -- 4.52169 4.52481 4.53690 4.54519 4.55122 Alpha virt. eigenvalues -- 4.55537 4.55936 4.56229 4.56433 4.56780 Alpha virt. eigenvalues -- 4.57216 4.57778 4.57975 4.58650 4.59128 Alpha virt. eigenvalues -- 4.59499 4.60334 4.60442 4.60679 4.60784 Alpha virt. eigenvalues -- 4.61955 4.62168 4.62833 4.63764 4.64197 Alpha virt. eigenvalues -- 4.65194 4.65811 4.66481 4.67595 4.67774 Alpha virt. eigenvalues -- 4.68745 4.69237 4.69741 4.70139 4.70357 Alpha virt. eigenvalues -- 4.70669 4.70963 4.71483 4.72246 4.73194 Alpha virt. eigenvalues -- 4.73810 4.74135 4.74420 4.74863 4.76018 Alpha virt. eigenvalues -- 4.76928 4.77319 4.77912 4.79704 4.80675 Alpha virt. eigenvalues -- 4.80891 4.81837 4.82438 4.84202 4.85139 Alpha virt. eigenvalues -- 4.85739 4.86035 4.86455 4.87049 4.87993 Alpha virt. eigenvalues -- 4.88933 4.89285 4.92260 4.95219 4.95574 Alpha virt. eigenvalues -- 4.96611 4.97225 4.97817 4.98916 4.99750 Alpha virt. eigenvalues -- 5.00324 5.01089 5.02269 5.02462 5.02699 Alpha virt. eigenvalues -- 5.02787 5.03775 5.04350 5.05405 5.06116 Alpha virt. eigenvalues -- 5.06273 5.07238 5.07972 5.08243 5.08966 Alpha virt. eigenvalues -- 5.09204 5.09591 5.10308 5.11051 5.11761 Alpha virt. eigenvalues -- 5.12332 5.12497 5.12995 5.13365 5.14776 Alpha virt. eigenvalues -- 5.15856 5.20550 5.22391 5.22465 5.22790 Alpha virt. eigenvalues -- 5.23176 5.23821 5.24339 5.25126 5.25559 Alpha virt. eigenvalues -- 5.27179 5.28016 5.30187 5.31773 5.34198 Alpha virt. eigenvalues -- 5.35146 5.35603 5.36045 5.36426 5.36666 Alpha virt. eigenvalues -- 5.37216 5.37386 5.37937 5.40223 5.49269 Alpha virt. eigenvalues -- 5.50898 5.51878 5.55055 5.55331 5.56532 Alpha virt. eigenvalues -- 5.57240 5.57623 5.58440 5.58729 5.59091 Alpha virt. eigenvalues -- 5.59752 5.60930 5.64080 5.64326 5.64935 Alpha virt. eigenvalues -- 5.65797 5.66990 5.67214 5.68735 5.69874 Alpha virt. eigenvalues -- 5.70104 5.70536 5.70982 5.72206 5.73268 Alpha virt. eigenvalues -- 5.73832 5.76194 5.76662 5.77758 5.78380 Alpha virt. eigenvalues -- 5.78915 5.80382 5.80618 5.82140 5.83124 Alpha virt. eigenvalues -- 5.86183 5.87415 5.91819 5.96368 5.98989 Alpha virt. eigenvalues -- 6.00139 6.02984 6.03365 6.04280 6.05430 Alpha virt. eigenvalues -- 6.06819 6.07366 6.10546 6.11013 6.11543 Alpha virt. eigenvalues -- 6.19859 6.21570 6.24225 6.25275 6.26952 Alpha virt. eigenvalues -- 6.27711 6.29940 6.32094 6.36927 6.40346 Alpha virt. eigenvalues -- 6.40778 6.41565 6.45060 6.53759 6.54746 Alpha virt. eigenvalues -- 6.56077 6.75760 6.79708 6.89766 6.91221 Alpha virt. eigenvalues -- 6.92487 6.95235 6.95685 6.95992 6.97233 Alpha virt. eigenvalues -- 6.97436 6.98944 6.99101 7.00170 7.01159 Alpha virt. eigenvalues -- 7.01681 7.02346 7.03074 7.03824 7.04855 Alpha virt. eigenvalues -- 7.05199 7.05621 7.05855 7.08494 7.08779 Alpha virt. eigenvalues -- 7.09498 7.10111 7.10447 7.11686 7.13310 Alpha virt. eigenvalues -- 7.16300 7.17230 7.19593 7.20010 7.21642 Alpha virt. eigenvalues -- 7.23385 7.28204 8.28035 8.31307 8.32157 Alpha virt. eigenvalues -- 9.14464 9.16908 9.18603 9.23267 9.28128 Alpha virt. eigenvalues -- 9.30989 9.33121 9.36063 9.40353 9.42457 Alpha virt. eigenvalues -- 9.46049 9.52788 9.55433 9.63164 9.70028 Alpha virt. eigenvalues -- 9.73803 9.74575 9.78950 16.84034 18.98080 Alpha virt. eigenvalues -- 19.01213 19.23175 19.34429 19.56924 19.62465 Alpha virt. eigenvalues -- 22.96399 22.98351 23.07858 23.15035 23.29088 Alpha virt. eigenvalues -- 23.30665 23.33692 23.39103 23.39248 23.39976 Alpha virt. eigenvalues -- 23.40796 23.42231 23.42463 23.43241 23.45223 Alpha virt. eigenvalues -- 23.48753 23.50670 23.50896 23.84154 23.85038 Alpha virt. eigenvalues -- 24.16852 24.20561 24.20723 31.44375 102.33014 Condensed to atoms (all electrons): Mulliken charges: 1 1 S -0.293396 2 S -0.034152 3 S -0.100493 4 S -0.082112 5 S -0.079240 6 S -0.277843 7 P 0.432154 8 C -0.146476 9 C -0.099075 10 C -0.050062 11 C -0.152267 12 C -0.027453 13 C 0.218842 14 C 0.065403 15 C -0.194046 16 C -0.085028 17 C -0.203836 18 C -0.331284 19 C 0.401841 20 C -0.208040 21 C -0.221020 22 C -0.071665 23 C -0.229843 24 C -0.184909 25 C 0.303551 26 C -0.184866 27 C -0.211350 28 C -0.088744 29 C -0.232688 30 C -0.131189 31 H 0.108456 32 H 0.122639 33 H 0.133438 34 H 0.128315 35 H 0.136462 36 H -0.045282 37 H 0.144759 38 H 0.135702 39 H 0.138937 40 H 0.140211 41 H 0.087147 42 H 0.136353 43 H 0.133244 44 H 0.138131 45 H 0.077459 46 H 0.092692 47 H 0.142029 48 H 0.136628 49 H 0.141261 50 H 0.044414 51 Rh 0.226292 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.293396 2 S -0.034152 3 S -0.100493 4 S -0.082112 5 S -0.079240 6 S -0.277843 7 P 0.432154 8 C -0.038020 9 C 0.023565 10 C 0.083375 11 C -0.023952 12 C 0.109009 13 C 0.218842 14 C 0.020121 15 C -0.049287 16 C 0.050674 17 C -0.064898 18 C -0.191074 19 C 0.401841 20 C -0.120893 21 C -0.084667 22 C 0.061579 23 C -0.091712 24 C -0.107451 25 C 0.303551 26 C -0.092173 27 C -0.069321 28 C 0.047884 29 C -0.091427 30 C -0.086775 51 Rh 0.226292 APT charges: 1 1 S -0.095792 2 S 0.058829 3 S -0.172810 4 S -0.136387 5 S -0.014842 6 S -0.110907 7 P 2.292580 8 C -0.031243 9 C -0.060614 10 C -0.052109 11 C -0.108448 12 C -0.024797 13 C -0.505204 14 C -0.033854 15 C -0.049928 16 C 0.019214 17 C -0.076609 18 C -0.015201 19 C -0.501336 20 C -0.056909 21 C -0.036636 22 C 0.002332 23 C -0.041080 24 C -0.040594 25 C -0.455252 26 C -0.062651 27 C -0.039038 28 C -0.009588 29 C -0.048680 30 C -0.059763 31 H 0.085242 32 H 0.086012 33 H 0.084867 34 H 0.087906 35 H 0.085634 36 H 0.080964 37 H 0.024676 38 H 0.027267 39 H 0.019743 40 H 0.053329 41 H 0.061277 42 H 0.021319 43 H 0.023789 44 H 0.020944 45 H 0.067752 46 H 0.068796 47 H 0.018500 48 H 0.024745 49 H 0.023414 50 H 0.088012 51 Rh -0.586871 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.095792 2 S 0.058829 3 S -0.172810 4 S -0.136387 5 S -0.014842 6 S -0.110907 7 P 2.292580 8 C 0.053999 9 C 0.025398 10 C 0.032758 11 C -0.020542 12 C 0.060837 13 C -0.505204 14 C 0.047110 15 C -0.025252 16 C 0.046481 17 C -0.056866 18 C 0.038128 19 C -0.501336 20 C 0.004368 21 C -0.015316 22 C 0.026121 23 C -0.020136 24 C 0.027158 25 C -0.455252 26 C 0.006145 27 C -0.020538 28 C 0.015156 29 C -0.025266 30 C 0.028248 51 Rh -0.586871 Electronic spatial extent (au): = 14643.0028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 12.7401 Y= -2.1207 Z= 0.2334 Tot= 12.9175 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.8570 YY= -225.4943 ZZ= -233.9640 XY= -0.0339 XZ= 1.9129 YZ= 3.1067 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.0852 YY= 11.2774 ZZ= 2.8077 XY= -0.0339 XZ= 1.9129 YZ= 3.1067 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 165.1414 YYY= -51.8974 ZZZ= 4.4961 XYY= -30.7191 XXY= -30.3392 XXZ= -3.9214 XZZ= 95.3079 YZZ= -30.4882 YYZ= 0.2805 XYZ= 9.3027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10070.5071 YYYY= -5226.4108 ZZZZ= -4608.9989 XXXY= 43.1358 XXXZ= -84.7047 YYYX= -22.1421 YYYZ= -47.0532 ZZZX= 96.3014 ZZZY= 36.4550 XXYY= -2647.8744 XXZZ= -2311.4849 YYZZ= -1654.5727 XXYZ= 128.1712 YYXZ= 60.5262 ZZXY= 9.3608 N-N= 5.026365106893D+03 E-N=-1.883100184484D+04 KE= 3.646128882340D+03 Exact polarizability: 726.499 -70.757 660.247 -11.063 -17.857 646.884 Approx polarizability: 976.348 -128.875 966.927 -18.249 -38.567 929.268 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 118828 NPrTT= 347352 LenC2= 97890 LenP2D= 195953. 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. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Full mass-weighted force constant matrix: Low frequencies --- -7.1126 0.0017 0.0022 0.0024 1.3211 4.7970 Low frequencies --- 26.8548 35.9784 45.3204 Diagonal vibrational polarizability: 85.7586145 53.4665212 55.6511667 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 -- 26.6592 35.9592 45.3182 Red. masses -- 6.0603 7.1952 8.8859 Frc consts -- 0.0025 0.0055 0.0108 IR Inten -- 0.3364 0.1552 0.1001 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.00 -0.00 0.00 -0.09 0.00 -0.05 -0.09 -0.01 2 16 -0.01 0.01 0.03 0.07 -0.03 -0.08 0.06 -0.00 -0.06 3 16 -0.00 0.03 0.10 0.04 0.08 -0.06 0.03 0.16 0.06 4 16 0.06 0.05 0.10 0.05 0.13 -0.05 0.14 0.19 0.07 5 16 0.04 0.03 0.07 -0.03 0.09 -0.03 -0.00 0.07 -0.01 6 16 0.06 -0.02 0.01 -0.01 -0.00 0.00 0.04 -0.10 0.01 7 15 -0.01 -0.01 -0.01 0.01 -0.05 0.01 -0.04 0.01 -0.01 8 6 -0.02 -0.04 -0.09 -0.01 -0.05 0.09 0.08 0.02 -0.03 9 6 -0.07 -0.03 -0.08 0.02 -0.07 0.08 0.10 0.02 -0.04 10 6 -0.07 -0.00 -0.04 0.01 -0.07 0.06 0.11 -0.03 -0.06 11 6 -0.03 -0.01 -0.03 -0.01 -0.04 0.06 0.10 -0.06 -0.06 12 6 -0.00 -0.03 -0.06 -0.02 -0.03 0.08 0.08 -0.03 -0.05 13 6 -0.05 -0.01 0.01 0.02 -0.05 0.01 -0.04 0.03 -0.01 14 6 0.02 -0.07 -0.04 -0.01 -0.03 0.02 -0.02 0.03 -0.00 15 6 0.00 -0.09 -0.03 -0.03 -0.02 0.03 -0.03 0.06 -0.00 16 6 -0.09 -0.04 0.04 -0.03 -0.02 0.03 -0.06 0.09 -0.01 17 6 -0.16 0.01 0.09 -0.00 -0.04 0.02 -0.08 0.08 -0.02 18 6 -0.14 0.03 0.08 0.02 -0.05 0.01 -0.07 0.05 -0.02 19 6 -0.00 -0.02 -0.05 -0.00 -0.05 0.03 -0.08 -0.00 0.01 20 6 -0.01 0.02 -0.09 0.01 -0.05 0.04 -0.12 -0.06 0.02 21 6 0.01 0.02 -0.14 0.00 -0.05 0.06 -0.17 -0.08 0.04 22 6 0.03 -0.02 -0.16 -0.01 -0.04 0.06 -0.17 -0.04 0.06 23 6 0.03 -0.07 -0.13 -0.02 -0.04 0.05 -0.12 0.02 0.06 24 6 0.01 -0.07 -0.08 -0.01 -0.04 0.04 -0.07 0.04 0.03 25 6 0.03 0.00 0.03 -0.02 0.01 -0.03 -0.03 0.01 0.01 26 6 0.02 0.14 0.05 0.01 0.17 -0.10 -0.05 -0.14 0.05 27 6 0.06 0.19 0.08 -0.01 0.29 -0.16 -0.04 -0.21 0.07 28 6 0.09 0.10 0.08 -0.06 0.25 -0.14 -0.01 -0.13 0.06 29 6 0.10 -0.04 0.06 -0.09 0.08 -0.07 0.00 0.02 0.02 30 6 0.06 -0.08 0.03 -0.06 -0.03 -0.02 -0.01 0.09 -0.01 31 1 -0.01 -0.06 -0.12 -0.01 -0.04 0.10 0.07 0.05 -0.02 32 1 -0.09 -0.03 -0.09 0.03 -0.09 0.08 0.10 0.05 -0.03 33 1 -0.10 0.02 -0.02 0.03 -0.08 0.05 0.12 -0.04 -0.07 34 1 -0.03 0.01 -0.00 -0.01 -0.03 0.05 0.11 -0.10 -0.08 35 1 0.03 -0.04 -0.06 -0.04 -0.01 0.08 0.07 -0.04 -0.05 36 1 0.09 -0.10 -0.09 -0.02 -0.03 0.03 0.01 0.01 0.00 37 1 0.06 -0.13 -0.08 -0.06 -0.00 0.05 -0.01 0.07 0.01 38 1 -0.10 -0.06 0.04 -0.05 -0.01 0.04 -0.07 0.11 -0.01 39 1 -0.23 0.04 0.14 0.00 -0.04 0.01 -0.10 0.09 -0.03 40 1 -0.18 0.07 0.12 0.04 -0.06 -0.00 -0.09 0.04 -0.03 41 1 -0.03 0.06 -0.07 0.02 -0.06 0.04 -0.11 -0.09 0.00 42 1 0.00 0.06 -0.16 0.01 -0.06 0.06 -0.20 -0.12 0.04 43 1 0.04 -0.02 -0.20 -0.01 -0.04 0.07 -0.21 -0.06 0.07 44 1 0.04 -0.11 -0.15 -0.02 -0.03 0.05 -0.11 0.05 0.07 45 1 0.02 -0.10 -0.05 -0.02 -0.04 0.03 -0.03 0.09 0.03 46 1 -0.00 0.21 0.05 0.05 0.21 -0.12 -0.07 -0.20 0.06 47 1 0.06 0.29 0.09 0.01 0.42 -0.21 -0.06 -0.33 0.10 48 1 0.12 0.13 0.10 -0.07 0.34 -0.18 -0.01 -0.19 0.08 49 1 0.12 -0.10 0.06 -0.12 0.05 -0.06 0.02 0.08 0.00 50 1 0.07 -0.17 0.02 -0.08 -0.14 0.04 0.00 0.18 -0.04 51 45 -0.01 -0.02 -0.03 0.00 -0.05 0.03 0.03 -0.04 -0.03 4 5 6 A A A Frequencies -- 46.6377 54.5321 61.6434 Red. masses -- 5.5117 4.6411 7.6618 Frc consts -- 0.0071 0.0081 0.0172 IR Inten -- 0.0663 0.3070 1.5338 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.01 -0.03 0.01 0.01 0.02 -0.08 -0.04 0.06 2 16 -0.01 -0.02 -0.09 0.04 0.03 0.04 0.03 0.03 0.09 3 16 0.01 -0.04 -0.07 0.02 0.07 -0.02 -0.03 0.17 0.03 4 16 0.00 0.05 -0.07 -0.01 -0.03 -0.02 -0.05 -0.03 0.02 5 16 -0.01 0.06 0.01 -0.03 -0.06 -0.08 -0.08 -0.09 -0.14 6 16 -0.00 0.03 0.01 -0.03 -0.07 0.02 -0.08 -0.10 0.00 7 15 -0.03 0.02 0.03 -0.01 -0.00 0.01 -0.04 -0.00 0.01 8 6 -0.00 0.01 -0.07 0.06 0.02 -0.19 0.01 0.01 0.13 9 6 -0.09 -0.01 -0.04 -0.14 -0.01 -0.12 0.13 0.02 0.08 10 6 -0.09 -0.01 0.06 -0.13 -0.05 0.09 0.14 -0.01 -0.04 11 6 0.00 0.01 0.09 0.08 -0.04 0.15 0.02 -0.04 -0.07 12 6 0.05 0.02 0.01 0.19 0.01 -0.02 -0.05 -0.03 0.03 13 6 -0.01 0.01 0.02 -0.00 0.02 0.00 -0.03 0.03 0.00 14 6 0.13 -0.06 -0.04 0.02 0.03 0.00 0.03 0.02 0.00 15 6 0.26 -0.13 -0.10 0.01 0.05 0.01 0.15 -0.01 -0.06 16 6 0.24 -0.12 -0.09 -0.04 0.08 0.01 0.20 -0.02 -0.11 17 6 0.08 -0.03 -0.02 -0.06 0.08 0.01 0.12 -0.00 -0.10 18 6 -0.04 0.03 0.04 -0.04 0.05 -0.00 -0.00 0.02 -0.04 19 6 -0.05 0.01 0.03 -0.00 0.00 0.00 -0.01 0.00 -0.04 20 6 -0.07 -0.00 0.02 -0.02 -0.00 -0.01 -0.03 0.03 -0.07 21 6 -0.10 -0.02 0.01 0.02 0.02 0.00 0.02 0.05 -0.11 22 6 -0.11 -0.02 0.01 0.09 0.04 0.02 0.08 0.03 -0.11 23 6 -0.09 -0.01 0.02 0.10 0.04 0.03 0.09 -0.00 -0.08 24 6 -0.05 0.01 0.03 0.06 0.02 0.02 0.05 -0.02 -0.05 25 6 -0.01 0.02 0.05 -0.02 -0.01 -0.00 -0.02 -0.00 0.04 26 6 -0.02 0.03 0.07 -0.02 0.03 -0.02 -0.02 0.01 0.06 27 6 -0.00 0.01 0.09 -0.03 0.01 -0.03 -0.00 0.07 0.07 28 6 0.02 -0.00 0.09 -0.04 -0.03 -0.02 0.02 0.10 0.06 29 6 0.03 -0.01 0.07 -0.05 -0.05 -0.00 0.03 0.07 0.04 30 6 0.01 0.00 0.05 -0.04 -0.04 0.00 0.01 0.02 0.03 31 1 0.02 0.01 -0.14 0.10 0.06 -0.34 -0.02 0.03 0.21 32 1 -0.15 -0.01 -0.08 -0.28 -0.01 -0.21 0.20 0.04 0.14 33 1 -0.15 -0.02 0.10 -0.26 -0.08 0.19 0.21 -0.01 -0.10 34 1 0.02 0.02 0.15 0.14 -0.05 0.30 0.00 -0.07 -0.16 35 1 0.12 0.02 0.01 0.36 0.00 -0.02 -0.14 -0.03 0.03 36 1 0.15 -0.07 -0.05 0.05 0.01 -0.00 0.01 0.03 0.04 37 1 0.38 -0.19 -0.15 0.02 0.05 0.01 0.22 -0.02 -0.06 38 1 0.35 -0.17 -0.14 -0.05 0.10 0.02 0.31 -0.05 -0.16 39 1 0.06 -0.02 -0.01 -0.09 0.09 0.01 0.15 -0.01 -0.14 40 1 -0.14 0.09 0.08 -0.05 0.05 -0.00 -0.06 0.03 -0.04 41 1 -0.05 0.00 0.03 -0.07 -0.02 -0.02 -0.08 0.04 -0.07 42 1 -0.11 -0.03 0.01 0.01 0.02 -0.01 0.00 0.07 -0.13 43 1 -0.14 -0.04 0.00 0.13 0.06 0.02 0.12 0.05 -0.13 44 1 -0.09 -0.01 0.02 0.15 0.06 0.04 0.14 -0.01 -0.08 45 1 -0.04 0.01 0.03 0.07 0.02 0.03 0.06 -0.03 -0.02 46 1 -0.03 0.04 0.07 -0.01 0.06 -0.03 -0.04 -0.01 0.07 47 1 -0.01 0.02 0.11 -0.02 0.04 -0.04 -0.01 0.08 0.09 48 1 0.03 -0.01 0.11 -0.05 -0.04 -0.02 0.04 0.15 0.07 49 1 0.05 -0.02 0.06 -0.06 -0.08 0.00 0.05 0.10 0.04 50 1 0.02 0.00 0.03 -0.04 -0.04 0.02 0.01 -0.00 0.02 51 45 -0.01 0.01 0.01 0.00 -0.02 0.02 -0.01 -0.03 0.02 7 8 9 A A A Frequencies -- 73.2515 74.3276 79.6413 Red. masses -- 5.8064 5.0263 5.0420 Frc consts -- 0.0184 0.0164 0.0188 IR Inten -- 0.3446 0.6008 0.7839 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.04 -0.04 -0.01 0.01 -0.02 -0.05 -0.07 0.01 2 16 -0.01 -0.06 -0.07 -0.02 -0.01 -0.01 -0.03 -0.05 -0.03 3 16 0.02 -0.11 -0.00 -0.01 -0.02 0.01 -0.04 -0.02 0.01 4 16 0.04 0.02 0.00 -0.01 0.02 0.02 -0.01 0.03 0.01 5 16 0.00 0.02 0.10 -0.03 0.02 0.05 -0.01 0.03 0.03 6 16 0.02 -0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.00 7 15 -0.06 0.00 -0.01 0.01 -0.06 -0.02 -0.02 0.02 -0.00 8 6 -0.02 -0.03 0.05 -0.05 -0.03 -0.07 0.10 0.10 -0.05 9 6 0.04 -0.02 0.03 -0.10 -0.02 -0.05 0.02 0.06 -0.03 10 6 0.04 -0.02 -0.03 -0.11 -0.02 0.01 0.04 -0.03 0.07 11 6 -0.02 -0.03 -0.04 -0.05 -0.01 0.03 0.14 -0.04 0.09 12 6 -0.05 -0.03 0.00 -0.01 -0.02 -0.02 0.18 0.05 0.02 13 6 -0.06 0.02 -0.01 0.02 -0.01 -0.03 -0.04 -0.02 0.01 14 6 0.03 -0.01 -0.04 -0.03 0.07 0.04 -0.13 -0.02 0.00 15 6 0.07 -0.01 -0.05 -0.03 0.14 0.04 -0.13 -0.09 0.01 16 6 0.01 0.03 -0.04 0.02 0.13 -0.06 -0.02 -0.16 0.02 17 6 -0.09 0.06 -0.02 0.08 0.04 -0.14 0.07 -0.16 0.03 18 6 -0.11 0.06 -0.00 0.07 -0.02 -0.13 0.06 -0.09 0.02 19 6 -0.03 0.02 -0.01 0.01 -0.05 -0.01 0.01 0.03 -0.03 20 6 -0.06 0.01 -0.02 0.03 -0.07 0.01 0.03 0.07 -0.04 21 6 0.06 0.07 0.01 0.03 -0.07 0.05 0.05 0.08 -0.07 22 6 0.22 0.15 0.06 0.02 -0.04 0.06 0.04 0.04 -0.09 23 6 0.25 0.16 0.07 0.00 -0.02 0.04 0.02 0.00 -0.08 24 6 0.13 0.10 0.04 -0.00 -0.03 0.00 0.00 -0.00 -0.05 25 6 -0.06 0.01 -0.00 0.05 -0.04 0.01 -0.02 0.01 0.01 26 6 -0.07 -0.03 0.01 0.03 -0.08 0.07 -0.03 -0.08 0.02 27 6 -0.06 -0.02 0.02 0.07 0.02 0.10 -0.02 -0.05 0.02 28 6 -0.05 0.04 0.01 0.14 0.17 0.06 -0.01 0.08 0.00 29 6 -0.05 0.08 -0.01 0.16 0.18 0.01 0.00 0.15 -0.01 30 6 -0.05 0.06 -0.01 0.11 0.06 -0.01 -0.01 0.11 -0.01 31 1 -0.03 -0.03 0.09 -0.03 -0.03 -0.11 0.10 0.18 -0.12 32 1 0.07 -0.00 0.06 -0.14 -0.02 -0.08 -0.05 0.08 -0.07 33 1 0.07 -0.01 -0.05 -0.15 -0.02 0.04 -0.01 -0.09 0.11 34 1 -0.03 -0.04 -0.08 -0.04 -0.00 0.07 0.18 -0.10 0.16 35 1 -0.09 -0.03 0.00 0.04 -0.02 -0.02 0.25 0.04 0.02 36 1 0.08 -0.04 -0.04 -0.06 0.07 0.10 -0.21 0.03 -0.01 37 1 0.14 -0.04 -0.07 -0.07 0.21 0.10 -0.21 -0.09 0.00 38 1 0.03 0.03 -0.06 0.03 0.18 -0.06 -0.01 -0.22 0.02 39 1 -0.14 0.09 -0.01 0.13 0.03 -0.21 0.16 -0.22 0.04 40 1 -0.18 0.08 0.01 0.11 -0.09 -0.19 0.13 -0.09 0.03 41 1 -0.17 -0.04 -0.06 0.04 -0.09 0.00 0.03 0.10 -0.03 42 1 0.03 0.06 -0.00 0.05 -0.08 0.07 0.07 0.11 -0.08 43 1 0.33 0.21 0.09 0.03 -0.03 0.09 0.05 0.04 -0.11 44 1 0.38 0.22 0.11 -0.01 0.00 0.05 0.01 -0.03 -0.09 45 1 0.17 0.11 0.05 -0.02 -0.01 -0.02 -0.01 -0.02 -0.04 46 1 -0.08 -0.07 0.02 -0.02 -0.19 0.09 -0.04 -0.17 0.04 47 1 -0.07 -0.05 0.03 0.06 -0.00 0.14 -0.03 -0.12 0.03 48 1 -0.05 0.06 0.01 0.17 0.27 0.08 -0.00 0.11 -0.00 49 1 -0.04 0.13 -0.02 0.21 0.27 -0.01 0.01 0.23 -0.03 50 1 -0.05 0.09 -0.02 0.12 0.07 -0.06 -0.00 0.15 -0.02 51 45 -0.02 -0.03 -0.00 -0.03 -0.02 -0.01 0.01 0.01 0.01 10 11 12 A A A Frequencies -- 90.4055 101.0546 102.7401 Red. masses -- 5.1937 6.2368 5.7734 Frc consts -- 0.0250 0.0375 0.0359 IR Inten -- 1.3127 2.5969 0.2804 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 0.06 0.02 -0.11 -0.04 -0.00 0.07 0.06 -0.04 2 16 0.05 0.04 0.03 -0.13 -0.04 -0.08 0.03 0.02 -0.04 3 16 0.06 -0.01 -0.02 -0.13 0.00 0.03 0.06 -0.06 0.01 4 16 0.01 -0.02 -0.02 -0.03 0.03 0.03 0.07 0.03 0.01 5 16 -0.01 -0.02 0.02 -0.03 0.01 -0.02 -0.04 -0.02 0.08 6 16 -0.01 -0.03 0.07 -0.02 -0.00 -0.01 -0.01 -0.11 0.05 7 15 0.03 -0.01 0.01 0.07 -0.01 0.01 -0.04 0.02 0.06 8 6 -0.04 -0.03 0.00 0.02 0.07 -0.01 -0.00 0.01 -0.06 9 6 -0.04 0.02 0.01 0.02 0.04 -0.01 0.00 0.04 -0.06 10 6 -0.05 0.05 -0.00 0.03 0.03 -0.00 0.00 0.03 -0.08 11 6 -0.05 0.03 -0.01 0.03 0.04 0.00 0.00 -0.00 -0.09 12 6 -0.04 -0.02 -0.00 0.03 0.05 -0.00 -0.00 -0.02 -0.08 13 6 0.02 -0.01 0.01 0.06 -0.02 0.02 -0.03 0.02 0.06 14 6 0.04 -0.03 -0.00 0.04 -0.00 0.03 -0.13 0.09 0.12 15 6 0.02 -0.04 0.01 0.02 0.01 0.04 -0.08 0.09 0.09 16 6 -0.02 -0.02 0.04 0.02 0.00 0.04 0.10 -0.00 -0.01 17 6 -0.04 0.00 0.06 0.04 -0.01 0.03 0.20 -0.07 -0.08 18 6 -0.01 0.00 0.04 0.06 -0.01 0.02 0.11 -0.05 -0.03 19 6 0.04 -0.01 -0.03 0.07 -0.02 0.01 -0.02 0.02 0.03 20 6 -0.09 -0.06 -0.09 -0.10 -0.13 -0.03 -0.06 0.04 -0.01 21 6 -0.17 -0.10 -0.14 -0.16 -0.16 -0.04 -0.07 0.03 -0.07 22 6 -0.10 -0.09 -0.14 -0.01 -0.07 0.01 -0.02 -0.00 -0.08 23 6 0.05 -0.04 -0.07 0.19 0.05 0.07 0.03 -0.02 -0.03 24 6 0.12 0.01 -0.02 0.22 0.07 0.06 0.03 -0.01 0.02 25 6 0.00 -0.03 -0.01 0.08 -0.01 0.01 -0.04 0.02 0.06 26 6 0.00 -0.14 -0.03 0.09 0.05 -0.03 -0.02 0.11 0.02 27 6 -0.02 -0.08 -0.07 0.07 0.04 -0.05 -0.04 0.09 0.00 28 6 -0.04 0.10 -0.08 0.03 -0.05 -0.03 -0.08 -0.03 0.02 29 6 -0.05 0.19 -0.06 0.02 -0.09 0.00 -0.09 -0.11 0.06 30 6 -0.03 0.11 -0.02 0.04 -0.06 0.02 -0.07 -0.07 0.08 31 1 -0.03 -0.06 0.01 0.02 0.08 -0.02 -0.01 0.01 -0.05 32 1 -0.04 0.04 0.01 0.01 0.03 -0.02 0.01 0.06 -0.06 33 1 -0.06 0.09 0.00 0.02 0.01 0.00 0.01 0.06 -0.08 34 1 -0.06 0.04 -0.01 0.04 0.02 0.01 -0.00 -0.01 -0.10 35 1 -0.04 -0.05 -0.00 0.03 0.06 -0.00 -0.00 -0.05 -0.08 36 1 0.06 -0.04 -0.03 0.03 0.00 0.03 -0.23 0.13 0.17 37 1 0.03 -0.05 -0.01 -0.01 0.02 0.05 -0.17 0.15 0.15 38 1 -0.05 -0.02 0.05 0.00 0.01 0.05 0.16 -0.02 -0.04 39 1 -0.07 0.02 0.08 0.04 -0.01 0.03 0.34 -0.14 -0.15 40 1 -0.02 0.02 0.06 0.07 -0.02 0.02 0.18 -0.10 -0.08 41 1 -0.14 -0.06 -0.10 -0.18 -0.19 -0.07 -0.10 0.06 0.00 42 1 -0.28 -0.14 -0.19 -0.31 -0.24 -0.08 -0.11 0.05 -0.10 43 1 -0.17 -0.13 -0.18 -0.05 -0.09 0.01 -0.03 -0.01 -0.12 44 1 0.12 -0.03 -0.06 0.31 0.13 0.12 0.07 -0.04 -0.04 45 1 0.24 0.06 0.03 0.38 0.15 0.11 0.07 -0.03 0.06 46 1 0.01 -0.26 -0.01 0.11 0.11 -0.04 0.01 0.18 0.00 47 1 -0.01 -0.17 -0.08 0.08 0.09 -0.08 -0.03 0.16 -0.03 48 1 -0.05 0.17 -0.12 0.02 -0.07 -0.04 -0.09 -0.06 0.01 49 1 -0.06 0.32 -0.08 -0.00 -0.14 0.02 -0.12 -0.20 0.08 50 1 -0.03 0.17 -0.01 0.03 -0.07 0.05 -0.07 -0.11 0.11 51 45 -0.00 0.02 0.04 0.01 0.04 -0.01 -0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 110.0735 122.5337 127.3571 Red. masses -- 5.8098 10.8135 13.8616 Frc consts -- 0.0415 0.0957 0.1325 IR Inten -- 0.2327 5.8227 0.4232 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.02 0.02 -0.08 -0.08 -0.04 0.05 0.05 -0.02 2 16 -0.08 -0.01 -0.07 -0.00 -0.02 -0.08 0.09 0.00 0.25 3 16 -0.07 -0.02 -0.04 -0.00 0.08 0.05 0.03 -0.00 0.02 4 16 -0.01 0.03 -0.03 0.14 -0.12 0.04 -0.19 0.01 0.01 5 16 0.01 0.03 -0.03 0.24 -0.09 -0.17 -0.00 0.15 0.10 6 16 0.02 -0.00 -0.00 0.15 0.14 -0.09 -0.00 0.27 -0.25 7 15 0.03 -0.03 0.10 -0.03 0.02 0.05 -0.04 -0.05 0.06 8 6 0.01 -0.01 -0.09 -0.10 -0.12 0.01 0.08 0.01 -0.04 9 6 0.01 0.06 -0.09 -0.11 -0.15 0.02 0.07 -0.07 -0.04 10 6 0.01 0.06 -0.11 -0.15 -0.03 0.07 0.09 -0.13 -0.02 11 6 0.01 -0.02 -0.12 -0.15 0.06 0.09 0.12 -0.11 -0.01 12 6 0.01 -0.06 -0.10 -0.12 0.01 0.05 0.10 -0.02 -0.02 13 6 0.05 -0.00 0.09 -0.05 0.02 0.06 -0.05 -0.03 0.06 14 6 0.12 0.00 0.10 -0.09 0.05 0.09 -0.01 -0.00 0.09 15 6 0.12 0.06 0.10 -0.05 0.04 0.07 0.05 0.04 0.06 16 6 0.04 0.11 0.09 0.06 -0.01 0.01 0.06 0.05 -0.01 17 6 -0.02 0.10 0.07 0.10 -0.04 -0.02 0.01 0.03 -0.04 18 6 -0.00 0.04 0.07 0.03 -0.02 0.01 -0.05 -0.01 -0.00 19 6 0.03 -0.04 0.06 -0.03 0.03 0.04 -0.01 -0.04 0.05 20 6 0.10 0.05 0.05 -0.07 0.04 0.00 -0.10 -0.05 0.00 21 6 0.14 0.06 -0.01 -0.08 0.03 -0.03 -0.12 -0.07 -0.05 22 6 0.07 -0.03 -0.06 -0.03 0.03 -0.03 -0.04 -0.07 -0.04 23 6 -0.02 -0.14 -0.05 0.05 0.04 0.01 0.09 -0.03 0.03 24 6 -0.04 -0.13 0.01 0.04 0.04 0.05 0.10 -0.02 0.07 25 6 -0.00 -0.04 0.07 -0.03 0.02 0.08 -0.04 -0.03 0.07 26 6 0.01 -0.08 0.02 -0.03 -0.03 0.06 -0.03 -0.02 0.04 27 6 -0.03 -0.05 -0.04 -0.05 -0.02 0.03 -0.05 0.01 0.00 28 6 -0.09 0.04 -0.04 -0.08 0.05 0.03 -0.09 0.03 0.01 29 6 -0.11 0.08 0.01 -0.09 0.08 0.05 -0.10 0.01 0.04 30 6 -0.07 0.03 0.07 -0.07 0.05 0.08 -0.08 -0.02 0.07 31 1 0.01 -0.03 -0.08 -0.07 -0.18 -0.01 0.07 0.07 -0.06 32 1 0.01 0.11 -0.08 -0.11 -0.24 0.00 0.06 -0.07 -0.05 33 1 0.01 0.11 -0.11 -0.18 -0.01 0.09 0.09 -0.21 -0.02 34 1 0.01 -0.04 -0.13 -0.17 0.17 0.11 0.13 -0.15 0.01 35 1 0.02 -0.12 -0.11 -0.10 0.07 0.06 0.12 0.00 -0.02 36 1 0.17 -0.04 0.12 -0.13 0.07 0.12 -0.02 -0.01 0.14 37 1 0.18 0.06 0.11 -0.08 0.07 0.10 0.09 0.07 0.09 38 1 0.03 0.16 0.09 0.10 -0.02 -0.01 0.12 0.08 -0.04 39 1 -0.07 0.14 0.06 0.18 -0.08 -0.07 0.01 0.04 -0.10 40 1 -0.04 0.03 0.06 0.05 -0.04 -0.01 -0.09 -0.04 -0.03 41 1 0.14 0.12 0.09 -0.10 0.05 0.01 -0.15 -0.05 0.00 42 1 0.21 0.14 -0.01 -0.13 0.02 -0.06 -0.21 -0.09 -0.09 43 1 0.10 -0.03 -0.10 -0.03 0.02 -0.06 -0.06 -0.09 -0.08 44 1 -0.08 -0.22 -0.10 0.11 0.04 0.02 0.19 -0.02 0.04 45 1 -0.10 -0.20 0.01 0.10 0.05 0.07 0.19 0.00 0.11 46 1 0.05 -0.14 0.02 -0.02 -0.07 0.06 -0.01 -0.03 0.03 47 1 -0.02 -0.09 -0.09 -0.05 -0.06 0.01 -0.04 0.02 -0.03 48 1 -0.12 0.09 -0.08 -0.10 0.08 0.01 -0.10 0.06 -0.02 49 1 -0.16 0.15 0.02 -0.11 0.13 0.05 -0.13 0.02 0.05 50 1 -0.08 0.04 0.12 -0.08 0.07 0.10 -0.08 -0.03 0.10 51 45 0.01 -0.01 0.00 0.01 0.00 -0.03 0.01 -0.06 -0.09 16 17 18 A A A Frequencies -- 143.3835 150.7988 161.7034 Red. masses -- 8.7888 10.0583 14.7462 Frc consts -- 0.1065 0.1348 0.2272 IR Inten -- 5.6698 0.9839 4.9838 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.07 0.18 0.03 0.20 0.06 0.19 0.27 0.04 2 16 -0.01 -0.03 0.09 -0.11 0.16 -0.07 -0.23 0.02 0.03 3 16 -0.05 -0.02 -0.10 -0.05 0.01 -0.05 -0.21 -0.07 0.03 4 16 -0.07 0.01 -0.09 0.08 -0.03 -0.05 0.00 0.16 0.05 5 16 0.07 0.12 -0.02 0.16 0.02 -0.06 -0.05 0.07 -0.14 6 16 0.08 0.06 0.07 0.12 0.07 0.07 0.02 -0.15 -0.07 7 15 -0.00 0.04 -0.03 -0.07 -0.10 -0.02 0.01 0.03 0.01 8 6 -0.01 -0.18 -0.11 0.06 0.14 0.03 0.01 -0.21 0.06 9 6 -0.04 0.04 -0.10 0.08 0.11 0.03 0.01 -0.29 0.07 10 6 -0.06 0.12 -0.13 0.13 -0.05 -0.00 -0.03 -0.16 0.09 11 6 -0.05 -0.03 -0.15 0.13 -0.13 -0.02 -0.05 -0.00 0.11 12 6 -0.01 -0.23 -0.14 0.08 0.00 0.00 -0.03 -0.04 0.09 13 6 -0.01 0.04 -0.04 -0.08 -0.10 -0.03 -0.00 0.06 0.01 14 6 -0.08 0.05 -0.04 -0.05 -0.07 0.00 -0.03 0.04 -0.01 15 6 -0.09 0.02 -0.03 -0.02 -0.01 -0.02 -0.02 -0.01 -0.00 16 6 -0.02 -0.03 -0.04 -0.03 0.01 -0.09 0.02 -0.04 0.01 17 6 0.06 -0.04 -0.04 -0.06 -0.03 -0.13 0.04 -0.02 0.04 18 6 0.05 0.00 -0.04 -0.09 -0.08 -0.10 0.02 0.04 0.04 19 6 -0.04 0.04 -0.03 -0.07 -0.11 -0.01 -0.05 0.03 -0.01 20 6 -0.07 0.02 -0.03 -0.07 -0.12 -0.01 -0.04 0.05 -0.03 21 6 -0.07 0.02 -0.02 -0.01 -0.09 0.01 -0.01 0.07 -0.03 22 6 -0.02 0.06 0.01 0.06 -0.06 0.03 0.01 0.07 -0.03 23 6 0.02 0.09 0.01 0.05 -0.07 0.02 -0.02 0.04 -0.03 24 6 0.00 0.08 -0.01 -0.02 -0.10 0.01 -0.05 0.02 -0.02 25 6 0.00 0.07 -0.03 -0.08 -0.10 -0.01 0.01 0.05 0.00 26 6 -0.00 0.08 -0.01 -0.09 -0.03 0.02 0.01 -0.01 -0.00 27 6 0.01 0.02 0.02 -0.05 0.05 0.05 -0.00 -0.04 -0.01 28 6 0.03 -0.05 0.03 -0.00 0.05 0.04 -0.01 0.00 -0.02 29 6 0.04 -0.04 0.00 0.00 -0.05 0.01 -0.01 0.06 -0.01 30 6 0.03 0.03 -0.03 -0.03 -0.11 -0.02 -0.00 0.07 0.00 31 1 0.01 -0.28 -0.10 0.03 0.23 0.06 0.03 -0.26 0.05 32 1 -0.05 0.13 -0.09 0.07 0.17 0.04 0.04 -0.41 0.05 33 1 -0.09 0.29 -0.12 0.16 -0.10 -0.02 -0.03 -0.17 0.10 34 1 -0.06 -0.02 -0.16 0.17 -0.27 -0.04 -0.07 0.13 0.13 35 1 0.02 -0.36 -0.15 0.07 -0.02 0.00 -0.04 0.06 0.10 36 1 -0.10 0.06 -0.06 -0.04 -0.08 0.05 -0.04 0.06 -0.03 37 1 -0.15 0.03 -0.03 0.00 0.02 0.02 -0.05 -0.02 -0.02 38 1 -0.02 -0.06 -0.03 -0.01 0.05 -0.10 0.03 -0.07 0.01 39 1 0.13 -0.08 -0.04 -0.06 -0.01 -0.18 0.06 -0.04 0.06 40 1 0.10 -0.00 -0.04 -0.11 -0.12 -0.14 0.04 0.05 0.05 41 1 -0.09 -0.01 -0.05 -0.09 -0.13 -0.02 -0.06 0.05 -0.02 42 1 -0.10 -0.01 -0.02 -0.01 -0.09 0.01 0.00 0.08 -0.03 43 1 -0.01 0.07 0.02 0.12 -0.03 0.04 0.04 0.08 -0.03 44 1 0.07 0.13 0.03 0.09 -0.05 0.04 -0.01 0.02 -0.03 45 1 0.03 0.10 -0.01 -0.03 -0.12 0.01 -0.06 0.01 -0.02 46 1 -0.02 0.11 -0.01 -0.12 -0.03 0.03 0.02 -0.03 -0.00 47 1 0.00 0.03 0.04 -0.06 0.12 0.07 -0.00 -0.10 -0.02 48 1 0.04 -0.12 0.05 0.03 0.12 0.06 -0.02 -0.01 -0.02 49 1 0.06 -0.09 0.01 0.04 -0.07 0.00 -0.02 0.10 -0.01 50 1 0.03 0.04 -0.05 -0.02 -0.16 -0.05 -0.00 0.09 0.00 51 45 0.05 -0.05 0.09 -0.03 0.02 0.05 0.11 -0.07 -0.02 19 20 21 A A A Frequencies -- 189.9533 202.7786 207.5721 Red. masses -- 16.1038 11.4815 5.9521 Frc consts -- 0.3424 0.2782 0.1511 IR Inten -- 0.6351 2.2932 0.6359 Atom AN X Y Z X Y Z X Y Z 1 16 0.28 -0.00 -0.01 0.04 -0.09 -0.02 -0.03 0.02 0.03 2 16 0.01 -0.17 -0.15 0.05 -0.17 0.21 -0.01 0.09 -0.10 3 16 0.00 -0.01 0.20 -0.01 -0.12 -0.00 0.02 0.05 0.00 4 16 0.05 0.06 0.20 0.00 0.11 0.00 -0.02 -0.05 -0.00 5 16 -0.10 -0.10 -0.17 0.02 0.08 -0.16 -0.03 -0.04 0.11 6 16 -0.19 0.24 -0.16 0.05 -0.09 0.08 -0.03 0.03 -0.04 7 15 -0.02 -0.02 0.00 -0.03 -0.04 -0.01 0.03 0.00 -0.01 8 6 0.00 -0.05 -0.07 -0.00 0.05 -0.01 0.02 -0.05 -0.02 9 6 -0.03 0.17 -0.05 -0.01 0.06 -0.00 0.01 -0.03 -0.02 10 6 -0.03 0.15 -0.08 -0.04 0.13 0.01 0.00 0.01 -0.01 11 6 0.02 -0.07 -0.11 -0.05 0.17 0.01 0.00 0.01 -0.01 12 6 0.03 -0.18 -0.10 -0.03 0.13 -0.00 0.02 -0.03 -0.01 13 6 0.00 0.00 -0.02 -0.14 0.00 0.01 -0.10 0.15 0.03 14 6 -0.01 -0.01 -0.03 -0.12 0.01 0.01 -0.13 0.11 -0.01 15 6 -0.01 -0.01 -0.04 -0.03 -0.01 -0.03 -0.04 -0.00 -0.04 16 6 -0.01 -0.01 -0.03 0.03 -0.03 -0.09 0.07 -0.08 -0.03 17 6 -0.02 0.01 -0.02 -0.05 -0.01 -0.08 0.01 0.01 0.05 18 6 -0.01 0.01 -0.03 -0.14 0.01 -0.03 -0.08 0.13 0.08 19 6 -0.05 -0.04 -0.01 -0.01 -0.09 -0.08 0.01 -0.04 -0.17 20 6 -0.03 -0.04 -0.01 0.00 -0.14 -0.04 0.03 -0.13 -0.11 21 6 0.01 -0.02 0.01 0.06 -0.11 0.04 0.05 -0.10 0.04 22 6 0.04 -0.01 0.01 0.09 -0.04 0.08 0.03 0.01 0.10 23 6 0.01 -0.02 0.01 0.00 -0.03 0.02 -0.06 0.06 0.00 24 6 -0.03 -0.04 -0.01 -0.04 -0.07 -0.07 -0.07 0.03 -0.14 25 6 -0.04 -0.02 -0.04 -0.01 -0.12 0.08 0.07 -0.10 0.10 26 6 -0.05 0.01 -0.02 -0.01 -0.10 0.06 0.09 -0.08 0.04 27 6 -0.02 0.03 0.01 -0.03 0.01 0.01 0.04 -0.01 -0.05 28 6 0.01 -0.01 0.00 -0.07 0.09 0.00 -0.05 0.06 -0.04 29 6 0.02 -0.04 -0.02 -0.09 -0.01 0.05 -0.07 -0.00 0.04 30 6 -0.00 -0.03 -0.05 -0.06 -0.12 0.09 -0.01 -0.08 0.12 31 1 0.01 -0.09 -0.05 0.01 -0.01 -0.01 0.03 -0.08 -0.02 32 1 -0.06 0.31 -0.03 -0.01 -0.01 -0.01 0.01 -0.04 -0.02 33 1 -0.05 0.29 -0.07 -0.04 0.15 0.01 -0.00 0.04 -0.01 34 1 0.03 -0.14 -0.14 -0.06 0.25 0.02 -0.00 0.04 -0.01 35 1 0.07 -0.36 -0.11 -0.03 0.14 -0.00 0.02 -0.04 -0.01 36 1 -0.02 0.00 -0.04 -0.13 0.01 0.04 -0.17 0.15 -0.04 37 1 -0.00 -0.01 -0.03 0.01 -0.01 -0.03 -0.03 -0.05 -0.09 38 1 -0.01 -0.01 -0.03 0.13 -0.06 -0.14 0.19 -0.19 -0.08 39 1 -0.03 0.01 -0.01 -0.03 -0.02 -0.11 0.06 -0.03 0.08 40 1 -0.02 0.01 -0.03 -0.19 0.01 -0.03 -0.11 0.18 0.13 41 1 -0.04 -0.04 -0.01 -0.00 -0.20 -0.07 0.05 -0.21 -0.15 42 1 0.02 -0.01 0.01 0.09 -0.13 0.08 0.09 -0.17 0.11 43 1 0.09 0.02 0.03 0.16 -0.00 0.15 0.08 0.05 0.20 44 1 0.03 -0.01 0.01 -0.01 0.02 0.04 -0.11 0.14 0.04 45 1 -0.05 -0.06 -0.01 -0.08 -0.06 -0.10 -0.12 0.08 -0.21 46 1 -0.07 0.02 -0.02 0.00 -0.12 0.06 0.13 -0.10 0.03 47 1 -0.03 0.06 0.03 -0.01 0.06 -0.04 0.07 0.02 -0.13 48 1 0.03 -0.01 0.03 -0.08 0.21 -0.04 -0.08 0.15 -0.10 49 1 0.04 -0.06 -0.02 -0.11 0.01 0.05 -0.14 0.03 0.05 50 1 0.01 -0.03 -0.09 -0.07 -0.16 0.14 -0.04 -0.10 0.19 51 45 0.01 0.02 0.11 0.06 0.12 -0.03 0.04 -0.01 0.01 22 23 24 A A A Frequencies -- 216.7761 226.1962 234.7086 Red. masses -- 6.3506 6.5479 24.4232 Frc consts -- 0.1758 0.1974 0.7927 IR Inten -- 4.3716 2.4287 14.5793 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.30 -0.01 0.35 2 16 0.01 0.03 -0.05 -0.00 0.01 -0.09 -0.02 0.23 0.06 3 16 0.01 0.08 -0.00 -0.02 0.08 0.00 0.22 -0.34 0.01 4 16 -0.08 -0.05 0.00 -0.08 -0.04 0.01 0.31 0.14 -0.07 5 16 -0.03 -0.01 0.09 -0.04 -0.01 0.09 -0.14 -0.11 -0.03 6 16 -0.02 -0.00 0.01 -0.01 -0.02 -0.00 -0.16 0.03 -0.32 7 15 -0.00 -0.04 0.01 -0.04 0.01 -0.00 -0.01 -0.01 0.00 8 6 0.01 -0.04 -0.00 0.04 -0.11 -0.02 0.01 -0.05 -0.01 9 6 -0.01 -0.02 0.00 0.03 -0.08 -0.01 0.01 -0.09 -0.01 10 6 -0.04 0.06 0.02 -0.00 0.05 -0.00 -0.01 0.02 0.01 11 6 -0.04 0.11 0.03 -0.01 0.10 0.00 -0.02 0.11 0.03 12 6 -0.01 0.05 0.01 0.02 -0.00 -0.01 0.01 0.03 0.02 13 6 -0.02 -0.06 0.01 0.03 -0.06 -0.06 0.04 -0.04 -0.04 14 6 -0.02 -0.04 0.03 0.05 -0.06 -0.06 0.04 -0.04 -0.04 15 6 -0.01 -0.01 0.02 -0.01 -0.01 -0.04 0.00 -0.01 -0.03 16 6 0.00 -0.00 -0.03 -0.08 0.03 -0.04 -0.05 0.02 -0.02 17 6 -0.01 -0.02 -0.05 -0.03 -0.01 -0.07 -0.02 -0.00 -0.03 18 6 -0.03 -0.05 -0.03 0.03 -0.06 -0.09 0.03 -0.04 -0.05 19 6 -0.18 -0.13 0.05 0.07 0.07 0.07 -0.03 -0.02 0.06 20 6 -0.20 -0.09 0.01 0.08 0.09 0.06 -0.05 -0.01 0.04 21 6 -0.02 -0.01 -0.02 -0.01 0.04 0.01 -0.02 0.00 -0.01 22 6 0.17 0.00 -0.01 -0.09 -0.02 -0.03 0.04 -0.02 -0.02 23 6 0.06 -0.12 -0.00 0.00 0.01 0.01 0.03 -0.06 0.00 24 6 -0.13 -0.20 0.03 0.09 0.05 0.06 -0.00 -0.06 0.05 25 6 0.01 0.16 -0.04 -0.13 -0.15 -0.02 -0.04 0.01 -0.03 26 6 0.00 0.11 -0.03 -0.16 -0.13 0.05 -0.06 0.00 0.01 27 6 -0.00 -0.03 -0.01 -0.09 0.04 0.10 -0.03 -0.00 0.05 28 6 0.01 -0.10 0.00 -0.02 0.14 0.07 0.00 0.02 0.04 29 6 0.02 0.05 -0.02 -0.01 -0.05 0.02 0.02 0.01 -0.00 30 6 0.02 0.16 -0.05 -0.08 -0.18 -0.03 -0.02 -0.00 -0.03 31 1 0.03 -0.10 -0.01 0.07 -0.19 -0.03 0.03 -0.10 -0.03 32 1 -0.00 -0.06 -0.00 0.05 -0.14 -0.02 0.02 -0.15 -0.02 33 1 -0.05 0.10 0.03 -0.01 0.11 0.00 -0.03 0.04 0.02 34 1 -0.06 0.19 0.04 -0.04 0.22 0.01 -0.04 0.21 0.05 35 1 -0.01 0.05 0.01 0.02 -0.00 -0.01 0.01 0.07 0.02 36 1 -0.02 -0.05 0.05 0.07 -0.08 -0.07 0.04 -0.04 -0.05 37 1 -0.00 0.02 0.05 -0.01 0.01 -0.02 0.00 -0.00 -0.02 38 1 0.02 0.02 -0.04 -0.16 0.09 -0.00 -0.10 0.05 0.00 39 1 -0.01 -0.02 -0.08 -0.05 0.01 -0.07 -0.04 0.01 -0.03 40 1 -0.05 -0.07 -0.05 0.06 -0.09 -0.12 0.04 -0.05 -0.07 41 1 -0.27 -0.08 0.02 0.10 0.12 0.08 -0.08 0.01 0.04 42 1 0.01 0.07 -0.05 -0.04 0.04 -0.01 -0.04 0.03 -0.04 43 1 0.38 0.10 -0.00 -0.20 -0.08 -0.09 0.07 -0.01 -0.05 44 1 0.15 -0.15 -0.01 -0.02 -0.02 -0.00 0.07 -0.08 -0.01 45 1 -0.17 -0.27 0.06 0.12 0.04 0.09 0.01 -0.10 0.07 46 1 0.01 0.14 -0.04 -0.22 -0.17 0.07 -0.09 -0.01 0.02 47 1 -0.01 -0.12 0.02 -0.11 0.12 0.14 -0.05 -0.02 0.08 48 1 -0.00 -0.25 0.03 0.03 0.33 0.09 0.02 0.02 0.06 49 1 0.02 0.04 -0.02 0.06 -0.04 0.00 0.06 0.01 -0.01 50 1 0.03 0.19 -0.06 -0.06 -0.24 -0.06 -0.02 -0.02 -0.05 51 45 0.08 0.03 -0.00 0.10 0.03 -0.00 0.05 0.05 0.00 25 26 27 A A A Frequencies -- 240.0349 258.0894 262.8202 Red. masses -- 4.9394 5.3711 4.8139 Frc consts -- 0.1677 0.2108 0.1959 IR Inten -- 1.5901 2.0190 0.8246 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.03 0.01 0.01 -0.02 0.01 -0.00 0.00 2 16 0.01 -0.01 0.03 -0.00 -0.00 0.01 0.01 0.00 -0.00 3 16 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.02 -0.00 0.01 4 16 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 5 16 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 6 16 0.02 -0.01 -0.02 0.00 0.00 -0.01 -0.00 0.01 0.01 7 15 -0.01 0.02 0.01 0.01 0.00 -0.00 0.01 -0.00 0.01 8 6 -0.00 0.03 -0.00 -0.00 0.01 0.01 -0.00 0.02 0.00 9 6 0.01 0.00 -0.01 0.00 0.00 0.01 -0.00 0.01 0.00 10 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.00 11 6 0.00 0.00 -0.01 -0.00 0.00 0.01 0.01 -0.02 -0.00 12 6 -0.01 0.03 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 13 6 0.14 0.12 -0.00 0.13 0.03 -0.09 0.07 -0.10 -0.03 14 6 0.09 0.09 -0.04 0.11 -0.01 -0.15 0.12 -0.11 -0.04 15 6 -0.00 0.01 0.02 -0.02 -0.02 -0.09 0.03 -0.03 -0.01 16 6 0.01 -0.03 0.14 -0.13 0.02 0.01 -0.11 0.06 0.02 17 6 0.11 -0.00 0.17 0.04 -0.01 -0.00 -0.00 -0.02 -0.05 18 6 0.18 0.09 0.11 0.17 -0.00 -0.07 0.11 -0.12 -0.09 19 6 -0.11 -0.05 -0.03 0.06 -0.05 -0.11 -0.11 0.02 -0.02 20 6 -0.14 -0.07 -0.04 0.08 -0.12 -0.06 -0.15 0.04 -0.05 21 6 -0.05 -0.02 -0.01 0.07 -0.12 0.01 -0.09 0.09 -0.04 22 6 0.09 0.05 0.03 0.02 -0.09 0.03 0.02 0.16 0.00 23 6 0.01 0.00 0.00 0.01 -0.02 -0.02 -0.05 0.10 -0.01 24 6 -0.11 -0.06 -0.03 0.05 -0.02 -0.09 -0.15 0.04 -0.03 25 6 -0.11 -0.09 -0.09 -0.04 0.11 0.08 0.11 -0.06 0.13 26 6 -0.14 -0.09 -0.02 -0.05 0.13 0.11 0.15 -0.09 0.05 27 6 -0.06 0.01 0.05 -0.09 0.04 0.11 0.08 -0.01 -0.05 28 6 0.04 0.08 0.03 -0.14 -0.06 0.14 -0.01 0.06 -0.05 29 6 0.06 -0.04 -0.04 -0.13 0.05 0.11 -0.05 -0.02 0.07 30 6 -0.02 -0.12 -0.11 -0.10 0.14 0.10 0.03 -0.07 0.16 31 1 -0.01 0.04 0.00 -0.00 0.01 0.01 -0.01 0.03 0.00 32 1 0.01 -0.01 -0.00 0.00 0.01 0.01 -0.00 0.01 0.00 33 1 0.02 -0.01 -0.02 0.00 -0.00 0.00 0.01 -0.03 -0.00 34 1 0.00 -0.00 -0.02 -0.00 0.00 0.00 0.01 -0.04 -0.01 35 1 -0.01 0.04 -0.00 -0.01 0.02 0.01 -0.00 -0.01 -0.00 36 1 0.08 0.11 -0.10 0.13 -0.01 -0.22 0.16 -0.14 -0.04 37 1 -0.09 -0.02 -0.03 -0.08 -0.03 -0.11 0.03 -0.00 0.02 38 1 -0.06 -0.07 0.18 -0.29 0.05 0.09 -0.27 0.16 0.09 39 1 0.13 -0.03 0.24 0.03 -0.02 0.06 -0.03 -0.00 -0.06 40 1 0.24 0.14 0.16 0.25 -0.01 -0.08 0.15 -0.17 -0.15 41 1 -0.18 -0.10 -0.05 0.12 -0.17 -0.09 -0.20 0.04 -0.05 42 1 -0.05 -0.02 -0.01 0.08 -0.16 0.04 -0.08 0.08 -0.03 43 1 0.23 0.12 0.07 -0.00 -0.09 0.08 0.14 0.23 0.04 44 1 0.07 0.03 0.02 -0.03 0.03 0.00 0.00 0.10 -0.00 45 1 -0.16 -0.10 -0.04 0.05 0.04 -0.12 -0.20 0.02 -0.05 46 1 -0.21 -0.12 -0.00 -0.05 0.16 0.10 0.23 -0.13 0.04 47 1 -0.08 0.07 0.12 -0.08 0.00 0.08 0.11 0.00 -0.14 48 1 0.10 0.20 0.06 -0.16 -0.19 0.15 -0.06 0.15 -0.12 49 1 0.14 -0.04 -0.06 -0.12 0.03 0.12 -0.14 -0.02 0.09 50 1 0.00 -0.17 -0.18 -0.11 0.18 0.15 0.00 -0.10 0.25 51 45 -0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 28 29 30 A A A Frequencies -- 276.3178 281.3098 284.9347 Red. masses -- 26.3841 5.7827 10.8511 Frc consts -- 1.1869 0.2696 0.5191 IR Inten -- 3.2923 2.5422 4.8617 Atom AN X Y Z X Y Z X Y Z 1 16 0.14 0.01 0.00 0.05 -0.02 0.11 0.15 -0.07 0.31 2 16 -0.05 -0.22 0.25 0.01 -0.03 -0.02 0.04 -0.07 -0.10 3 16 -0.36 0.26 -0.22 -0.02 0.03 -0.01 -0.01 0.05 0.00 4 16 0.43 -0.04 -0.21 -0.00 -0.01 -0.01 -0.07 -0.02 0.01 5 16 -0.02 -0.18 0.31 0.00 -0.01 0.03 0.04 0.01 0.04 6 16 -0.06 0.02 -0.21 0.01 -0.02 -0.03 0.05 -0.07 -0.05 7 15 0.00 0.01 0.01 -0.02 -0.02 -0.03 0.02 0.03 0.01 8 6 0.01 0.04 0.01 -0.01 -0.02 -0.01 -0.07 0.04 -0.02 9 6 -0.00 0.09 0.01 -0.01 -0.04 -0.01 -0.04 -0.12 -0.04 10 6 -0.02 0.14 0.01 -0.00 -0.06 -0.01 0.03 -0.28 -0.05 11 6 -0.01 0.12 0.02 -0.00 -0.03 -0.01 0.00 -0.17 -0.05 12 6 0.02 0.03 0.01 -0.01 -0.01 -0.01 -0.06 0.01 -0.03 13 6 -0.00 0.00 -0.03 -0.02 -0.16 0.09 0.02 0.11 -0.05 14 6 -0.01 -0.01 -0.05 0.06 -0.10 0.19 -0.02 0.07 -0.11 15 6 -0.02 -0.02 -0.05 0.10 0.02 0.18 -0.06 -0.00 -0.10 16 6 -0.04 -0.01 -0.05 0.07 0.06 0.11 -0.03 -0.03 -0.05 17 6 -0.02 0.00 -0.04 0.01 -0.02 0.02 0.02 0.02 0.01 18 6 -0.00 0.01 -0.04 -0.02 -0.15 0.05 0.03 0.10 -0.01 19 6 -0.02 -0.00 0.05 0.04 0.01 -0.18 -0.02 -0.01 0.10 20 6 -0.03 0.01 0.04 0.04 -0.06 -0.15 -0.03 0.01 0.09 21 6 -0.01 0.02 -0.00 0.02 -0.04 -0.02 -0.01 0.01 0.01 22 6 0.02 -0.00 -0.01 -0.02 0.07 0.04 0.04 -0.05 -0.02 23 6 0.02 -0.03 0.01 -0.07 0.13 -0.04 0.04 -0.09 0.01 24 6 -0.01 -0.03 0.04 -0.03 0.11 -0.16 0.01 -0.08 0.08 25 6 0.03 -0.02 0.03 -0.06 0.02 -0.06 0.04 0.01 0.03 26 6 0.04 -0.03 0.01 -0.08 0.06 -0.02 0.05 -0.01 0.01 27 6 0.02 -0.01 -0.02 -0.05 0.03 0.04 0.03 -0.03 -0.02 28 6 0.00 0.02 -0.02 -0.00 -0.04 0.04 -0.01 0.01 -0.02 29 6 -0.01 -0.01 0.01 0.02 -0.00 -0.02 -0.01 0.02 0.01 30 6 0.01 -0.02 0.04 -0.02 0.05 -0.08 0.01 0.00 0.04 31 1 0.01 0.02 0.01 -0.01 -0.02 -0.01 -0.09 0.11 -0.03 32 1 -0.00 0.11 0.01 -0.01 -0.06 -0.01 -0.02 -0.17 -0.04 33 1 -0.03 0.19 0.02 0.00 -0.08 -0.01 0.06 -0.44 -0.07 34 1 -0.02 0.15 0.02 -0.00 -0.02 -0.00 0.02 -0.25 -0.07 35 1 0.03 -0.00 0.01 -0.01 -0.00 -0.01 -0.10 0.09 -0.03 36 1 -0.03 0.01 -0.06 0.09 -0.15 0.30 -0.03 0.10 -0.19 37 1 -0.01 -0.02 -0.05 0.14 0.06 0.23 -0.09 -0.03 -0.13 38 1 -0.05 -0.01 -0.04 0.08 0.15 0.10 -0.04 -0.09 -0.04 39 1 -0.03 0.00 -0.02 -0.02 0.02 -0.09 0.04 -0.02 0.07 40 1 -0.00 -0.00 -0.05 -0.04 -0.19 0.01 0.05 0.13 0.02 41 1 -0.04 0.03 0.04 0.05 -0.13 -0.19 -0.04 0.04 0.10 42 1 -0.02 0.04 -0.02 0.05 -0.13 0.05 -0.02 0.06 -0.03 43 1 0.05 0.01 -0.03 -0.01 0.08 0.14 0.05 -0.05 -0.06 44 1 0.04 -0.05 -0.00 -0.12 0.19 -0.01 0.06 -0.13 -0.00 45 1 -0.01 -0.06 0.06 -0.07 0.19 -0.24 0.03 -0.13 0.13 46 1 0.06 -0.04 0.00 -0.13 0.08 -0.01 0.08 -0.01 0.01 47 1 0.03 0.00 -0.05 -0.06 0.05 0.08 0.03 -0.05 -0.04 48 1 -0.01 0.05 -0.04 0.02 -0.11 0.08 -0.02 0.02 -0.04 49 1 -0.04 -0.01 0.02 0.07 -0.02 -0.03 -0.04 0.04 0.02 50 1 0.01 -0.03 0.05 -0.01 0.07 -0.12 0.01 -0.01 0.07 51 45 -0.02 0.01 0.02 -0.00 0.05 -0.02 -0.06 0.11 -0.05 31 32 33 A A A Frequencies -- 312.6679 318.3756 340.6119 Red. masses -- 12.5037 12.4884 6.8876 Frc consts -- 0.7202 0.7458 0.4708 IR Inten -- 10.9850 7.7795 2.4898 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 0.00 -0.09 -0.11 0.01 -0.24 -0.02 -0.01 -0.06 2 16 -0.02 -0.01 0.08 0.01 0.03 0.06 -0.01 -0.00 0.02 3 16 -0.03 -0.00 -0.03 0.01 -0.01 0.00 0.01 0.00 -0.01 4 16 0.14 0.01 -0.04 -0.04 0.02 -0.02 -0.01 0.01 0.00 5 16 -0.09 -0.07 -0.01 0.04 0.02 0.04 -0.01 0.00 0.01 6 16 -0.17 0.22 0.32 0.08 -0.16 -0.21 0.02 -0.03 -0.08 7 15 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.01 -0.02 0.01 8 6 -0.01 -0.13 -0.05 0.02 -0.23 0.02 -0.17 0.30 -0.06 9 6 -0.00 -0.21 -0.04 0.00 -0.09 0.05 -0.12 0.02 -0.09 10 6 0.04 -0.34 -0.06 0.01 -0.09 0.03 -0.04 -0.23 -0.10 11 6 0.03 -0.26 -0.07 0.06 -0.27 0.01 -0.08 -0.10 -0.11 12 6 -0.03 -0.10 -0.06 0.05 -0.34 -0.00 -0.19 0.24 -0.05 13 6 0.01 0.02 0.00 -0.01 0.01 0.00 -0.00 -0.01 0.00 14 6 0.01 0.02 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 15 6 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.00 -0.01 -0.00 16 6 0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 -0.00 -0.01 17 6 0.02 0.00 0.02 0.01 -0.00 -0.01 -0.01 0.00 -0.01 18 6 0.02 0.02 0.02 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 19 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 20 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.01 21 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 0.02 -0.00 22 6 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.03 0.02 -0.01 23 6 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.03 0.00 24 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 0.03 -0.00 25 6 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.01 -0.00 -0.01 26 6 -0.01 0.01 0.00 0.02 0.02 -0.01 -0.01 0.00 0.00 27 6 -0.01 -0.01 0.01 0.02 -0.00 -0.02 -0.01 0.00 0.01 28 6 -0.01 -0.00 0.01 0.01 -0.02 -0.01 -0.00 -0.00 0.01 29 6 -0.00 0.02 0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 30 6 -0.01 0.00 -0.00 0.02 0.02 0.00 -0.01 0.00 -0.01 31 1 -0.01 -0.16 -0.05 0.04 -0.33 0.03 -0.20 0.41 -0.07 32 1 0.01 -0.28 -0.05 0.01 -0.06 0.06 -0.14 0.03 -0.11 33 1 0.07 -0.48 -0.08 0.01 -0.08 0.04 -0.01 -0.38 -0.11 34 1 0.04 -0.32 -0.08 0.08 -0.37 -0.00 -0.08 -0.17 -0.15 35 1 -0.04 -0.09 -0.06 0.10 -0.50 -0.01 -0.25 0.32 -0.05 36 1 0.01 0.02 -0.02 0.01 -0.02 -0.02 -0.02 0.00 0.01 37 1 -0.01 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 38 1 0.00 -0.01 0.02 -0.01 -0.00 -0.01 0.01 -0.00 -0.02 39 1 0.02 -0.00 0.03 0.02 -0.01 -0.02 -0.02 0.01 -0.01 40 1 0.02 0.03 0.03 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 41 1 0.00 0.01 0.01 -0.01 -0.01 -0.00 0.02 0.03 -0.01 42 1 -0.01 -0.00 -0.00 0.01 0.01 0.00 0.02 0.01 0.01 43 1 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.06 -0.00 -0.01 44 1 0.02 0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.03 0.00 45 1 0.00 -0.00 0.01 0.01 -0.00 0.00 0.02 0.05 -0.01 46 1 -0.02 0.02 0.00 0.03 0.03 -0.01 -0.02 0.00 0.00 47 1 -0.01 -0.03 0.02 0.02 -0.01 -0.02 -0.01 0.01 0.01 48 1 -0.01 -0.01 0.01 0.00 -0.05 -0.01 -0.00 -0.00 0.01 49 1 0.00 0.03 -0.00 0.00 0.02 -0.00 0.01 -0.00 -0.00 50 1 -0.01 -0.00 0.00 0.02 0.03 0.00 -0.01 0.01 -0.01 51 45 0.06 0.08 -0.05 -0.02 0.15 0.11 0.09 -0.02 0.09 34 35 36 A A A Frequencies -- 381.5227 400.3045 407.2191 Red. masses -- 6.3676 2.9293 2.9746 Frc consts -- 0.5461 0.2766 0.2906 IR Inten -- 2.1464 0.2032 0.3858 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 16 -0.01 0.02 -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 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 5 16 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.01 0.00 -0.00 6 16 0.00 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 7 15 0.03 -0.00 -0.03 0.00 0.00 0.00 0.00 0.01 0.01 8 6 -0.12 0.11 0.15 -0.00 0.00 0.00 0.00 -0.01 -0.01 9 6 -0.17 0.32 0.13 -0.00 0.00 0.00 0.01 -0.02 -0.01 10 6 -0.12 0.07 0.11 -0.00 0.00 0.00 0.00 -0.01 -0.00 11 6 -0.02 -0.26 0.07 -0.00 -0.01 0.00 -0.00 0.01 -0.00 12 6 -0.05 -0.22 0.08 -0.00 -0.01 -0.00 0.00 0.01 -0.00 13 6 0.02 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.01 0.00 -0.06 0.02 0.03 -0.12 0.06 0.05 15 6 0.00 0.01 0.00 0.04 -0.02 -0.02 0.09 -0.05 -0.04 16 6 0.02 -0.00 0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.01 17 6 -0.00 0.01 0.01 -0.05 0.03 0.02 -0.10 0.06 0.05 18 6 0.00 0.01 0.01 0.04 -0.03 -0.02 0.10 -0.05 -0.05 19 6 -0.01 -0.00 0.01 0.03 0.01 0.00 -0.01 -0.01 0.00 20 6 -0.00 0.01 0.01 0.18 0.09 0.05 -0.00 -0.01 0.00 21 6 0.00 0.01 -0.00 -0.16 -0.09 -0.05 0.01 -0.00 -0.00 22 6 -0.01 0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 -0.00 23 6 -0.00 0.00 0.00 0.16 0.08 0.05 0.00 -0.01 -0.00 24 6 0.00 0.00 0.01 -0.17 -0.09 -0.06 0.00 -0.01 0.00 25 6 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.05 -0.00 26 6 -0.02 -0.03 0.02 -0.00 0.04 -0.01 -0.01 -0.17 0.02 27 6 -0.02 0.02 0.02 -0.01 -0.03 0.01 0.01 0.14 -0.03 28 6 -0.02 0.03 0.02 -0.00 -0.01 0.01 0.00 0.02 -0.01 29 6 -0.02 -0.03 0.01 0.00 0.04 -0.00 -0.01 -0.17 0.02 30 6 -0.02 -0.00 -0.00 -0.00 -0.03 0.00 0.01 0.17 -0.03 31 1 -0.15 0.14 0.19 -0.00 0.01 0.00 0.00 -0.02 -0.01 32 1 -0.19 0.42 0.14 -0.00 0.00 0.00 0.00 -0.01 -0.01 33 1 -0.16 0.13 0.14 -0.00 0.00 0.00 0.00 -0.02 -0.00 34 1 0.01 -0.37 0.07 0.00 -0.01 -0.00 -0.00 0.01 -0.00 35 1 -0.06 -0.27 0.08 0.00 -0.01 -0.00 0.01 0.01 -0.00 36 1 -0.02 0.01 0.01 -0.11 0.06 0.05 -0.24 0.13 0.10 37 1 -0.00 0.00 -0.00 0.10 -0.05 -0.04 0.21 -0.11 -0.10 38 1 0.03 -0.02 -0.00 0.02 -0.01 -0.01 0.03 -0.02 -0.02 39 1 -0.02 0.01 0.02 -0.10 0.06 0.04 -0.21 0.11 0.10 40 1 0.00 0.01 0.01 0.10 -0.06 -0.05 0.23 -0.12 -0.11 41 1 -0.01 0.02 0.01 0.36 0.18 0.11 -0.00 -0.01 0.00 42 1 0.01 0.02 -0.00 -0.37 -0.20 -0.12 0.02 0.01 -0.00 43 1 -0.02 0.00 -0.01 0.01 0.00 0.01 0.01 -0.01 -0.00 44 1 0.01 -0.01 -0.00 0.32 0.17 0.10 0.01 -0.01 -0.00 45 1 0.01 0.01 0.02 -0.41 -0.21 -0.14 0.02 0.01 0.01 46 1 -0.04 -0.06 0.03 0.00 0.09 -0.01 -0.03 -0.41 0.06 47 1 -0.01 0.03 0.01 -0.01 -0.08 0.02 0.03 0.30 -0.05 48 1 -0.02 0.06 0.02 -0.00 -0.03 0.01 0.01 0.03 -0.01 49 1 -0.01 -0.07 0.01 0.01 0.08 -0.01 -0.03 -0.38 0.06 50 1 -0.03 0.01 0.01 -0.01 -0.09 0.01 0.02 0.32 -0.05 51 45 0.07 -0.00 -0.08 0.00 0.00 0.00 -0.00 0.00 0.00 37 38 39 A A A Frequencies -- 415.2502 434.7203 439.0967 Red. masses -- 2.9834 6.1513 28.9693 Frc consts -- 0.3031 0.6849 3.2909 IR Inten -- 0.3530 40.3933 1.4493 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.04 0.04 -0.01 2 16 0.00 -0.00 -0.00 0.03 0.01 -0.00 0.44 0.11 -0.09 3 16 -0.00 0.00 0.00 -0.03 -0.01 0.02 -0.40 -0.16 0.32 4 16 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 -0.17 0.31 -0.31 5 16 0.01 0.00 0.00 0.01 -0.01 -0.00 0.24 -0.29 0.06 6 16 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.05 0.02 0.04 7 15 -0.01 -0.01 0.00 0.23 0.13 -0.04 -0.04 -0.10 0.01 8 6 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.04 -0.00 9 6 -0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.01 -0.01 10 6 -0.00 0.01 0.00 0.01 -0.03 -0.02 0.00 0.00 -0.01 11 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.03 0.00 12 6 0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.02 0.00 13 6 0.02 -0.00 -0.01 0.11 -0.12 -0.02 0.01 0.03 -0.01 14 6 -0.14 0.08 0.06 -0.06 -0.05 0.04 0.02 0.03 -0.02 15 6 0.12 -0.06 -0.06 -0.06 0.02 0.03 -0.00 0.00 -0.01 16 6 0.01 -0.01 -0.00 0.08 -0.03 -0.10 -0.00 -0.01 0.01 17 6 -0.12 0.07 0.06 -0.08 0.04 -0.03 0.01 -0.00 0.01 18 6 0.14 -0.07 -0.06 -0.07 -0.02 -0.01 0.01 0.03 0.00 19 6 -0.01 -0.00 -0.00 0.17 0.11 0.07 -0.04 -0.05 -0.01 20 6 -0.07 -0.03 -0.02 -0.08 -0.04 0.00 0.01 0.02 -0.01 21 6 0.05 0.04 0.02 -0.08 -0.04 -0.02 0.01 0.03 -0.01 22 6 -0.01 0.01 0.00 0.15 0.06 0.04 -0.05 0.03 -0.02 23 6 -0.06 -0.02 -0.02 -0.09 -0.06 -0.04 0.01 0.03 0.02 24 6 0.06 0.04 0.02 -0.03 -0.03 -0.00 -0.02 0.01 0.02 25 6 -0.01 -0.03 0.00 0.02 0.10 -0.08 -0.01 -0.07 0.02 26 6 0.01 0.12 -0.02 -0.04 -0.01 0.05 0.01 -0.00 -0.00 27 6 -0.01 -0.10 0.02 -0.04 -0.05 0.09 0.01 0.05 -0.02 28 6 0.00 -0.01 0.00 -0.08 0.11 0.08 0.00 -0.06 -0.00 29 6 0.01 0.12 -0.02 -0.06 -0.04 0.01 0.01 0.02 -0.00 30 6 -0.01 -0.13 0.02 -0.08 -0.06 -0.02 0.01 0.04 0.00 31 1 -0.01 0.01 0.01 -0.00 0.01 -0.01 -0.01 0.05 -0.01 32 1 -0.00 -0.01 -0.00 0.01 -0.04 -0.02 0.00 0.00 -0.01 33 1 -0.00 0.01 0.00 0.02 -0.05 -0.02 0.00 -0.00 -0.01 34 1 0.00 -0.00 -0.00 0.01 -0.03 -0.01 -0.01 0.06 -0.00 35 1 0.01 -0.01 -0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 36 1 -0.30 0.17 0.13 -0.12 -0.02 0.07 0.02 0.03 -0.03 37 1 0.25 -0.14 -0.12 -0.11 0.10 0.11 -0.02 -0.01 -0.02 38 1 0.02 -0.02 -0.01 0.20 -0.07 -0.15 -0.01 -0.01 0.02 39 1 -0.26 0.14 0.13 -0.16 0.09 -0.01 0.02 -0.01 0.03 40 1 0.30 -0.15 -0.14 -0.18 -0.02 -0.01 0.02 0.04 0.02 41 1 -0.14 -0.07 -0.04 -0.20 -0.11 -0.04 0.03 0.07 0.01 42 1 0.12 0.07 0.04 -0.19 -0.08 -0.07 0.03 0.02 0.01 43 1 -0.00 0.01 0.00 0.30 0.14 0.08 -0.09 0.01 -0.03 44 1 -0.12 -0.05 -0.03 -0.22 -0.14 -0.08 0.05 0.03 0.02 45 1 0.14 0.07 0.05 -0.13 -0.10 -0.02 -0.01 0.04 -0.00 46 1 0.03 0.28 -0.05 -0.13 -0.05 0.07 0.02 0.02 -0.01 47 1 -0.02 -0.21 0.04 -0.05 -0.16 0.08 0.01 0.11 -0.02 48 1 0.00 -0.02 0.01 -0.06 0.21 0.07 -0.00 -0.12 0.00 49 1 0.03 0.26 -0.04 0.01 -0.11 0.01 -0.00 0.05 -0.00 50 1 -0.01 -0.23 0.03 -0.10 -0.15 0.04 0.02 0.10 -0.02 51 45 0.00 0.00 -0.00 -0.02 -0.02 0.01 0.01 -0.01 -0.00 40 41 42 A A A Frequencies -- 442.9972 454.8647 467.3189 Red. masses -- 6.6446 30.9331 5.6420 Frc consts -- 0.7683 3.7708 0.7260 IR Inten -- 26.7805 1.1348 36.7496 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.07 0.04 0.01 -0.00 -0.01 0.00 2 16 0.02 0.02 -0.00 0.45 0.13 -0.10 -0.02 -0.00 0.00 3 16 -0.03 -0.01 0.02 -0.39 -0.14 0.04 0.01 0.00 -0.00 4 16 -0.00 0.01 -0.02 0.25 -0.42 0.15 -0.00 0.01 -0.00 5 16 0.00 -0.01 0.00 -0.31 0.42 -0.10 0.02 0.00 0.00 6 16 0.00 0.01 0.00 0.07 -0.03 -0.02 -0.02 0.00 0.01 7 15 -0.14 0.25 0.01 0.00 -0.03 0.04 0.02 0.01 0.23 8 6 -0.02 0.02 0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 9 6 -0.02 0.01 0.00 -0.02 0.02 0.01 -0.01 0.01 0.01 10 6 -0.01 -0.02 -0.00 0.00 -0.03 -0.00 -0.01 0.00 0.01 11 6 -0.01 -0.03 -0.01 -0.00 -0.01 -0.00 0.00 -0.03 0.01 12 6 -0.02 -0.02 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.01 13 6 -0.20 0.05 0.08 0.01 0.01 0.01 -0.04 0.06 0.10 14 6 0.03 -0.05 0.02 -0.00 -0.00 -0.01 -0.02 -0.05 -0.03 15 6 0.10 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 -0.07 -0.06 16 6 -0.11 0.09 0.07 -0.01 -0.01 -0.02 -0.12 0.01 -0.10 17 6 0.07 -0.04 -0.04 -0.00 0.00 -0.01 0.03 0.02 -0.08 18 6 0.02 -0.07 -0.01 0.00 0.01 -0.01 0.01 0.05 -0.05 19 6 0.03 0.10 -0.02 0.02 -0.01 0.00 0.21 0.08 0.03 20 6 0.00 -0.07 0.04 -0.01 -0.00 -0.02 -0.02 -0.01 -0.06 21 6 0.01 -0.10 0.06 -0.01 0.00 -0.01 -0.07 -0.04 -0.03 22 6 0.10 -0.14 0.05 0.00 0.03 0.00 0.10 0.09 0.05 23 6 0.03 -0.09 -0.05 -0.02 0.00 0.00 -0.10 -0.03 -0.02 24 6 0.05 -0.05 -0.08 -0.01 0.00 0.00 -0.01 0.00 -0.03 25 6 -0.01 0.18 0.01 -0.01 -0.04 0.00 -0.08 -0.20 0.02 26 6 0.01 -0.02 -0.04 -0.01 0.00 -0.01 -0.05 0.00 -0.07 27 6 0.01 -0.11 -0.05 0.00 0.02 -0.01 0.01 0.10 -0.04 28 6 0.08 0.11 -0.09 0.01 -0.03 0.00 0.06 -0.15 -0.02 29 6 0.05 -0.06 -0.01 0.01 0.01 -0.00 0.07 0.07 -0.03 30 6 0.05 -0.07 0.02 0.00 0.02 -0.01 0.01 0.05 -0.05 31 1 -0.03 0.04 0.00 -0.01 -0.00 0.01 -0.01 0.01 0.01 32 1 -0.03 0.01 0.00 -0.01 0.01 0.01 -0.00 0.01 0.01 33 1 -0.02 -0.02 -0.00 0.01 -0.06 -0.00 -0.01 0.00 0.02 34 1 -0.01 -0.03 -0.01 -0.00 -0.02 0.00 -0.00 -0.02 0.01 35 1 -0.03 -0.03 -0.00 -0.01 -0.01 0.00 -0.02 0.00 0.01 36 1 0.13 -0.12 0.02 -0.01 0.01 -0.02 0.00 -0.04 -0.13 37 1 0.23 -0.08 -0.05 -0.01 -0.00 -0.01 0.08 -0.06 -0.04 38 1 -0.24 0.17 0.13 -0.01 -0.01 -0.02 -0.17 0.04 -0.07 39 1 0.18 -0.10 -0.14 0.00 -0.00 0.01 0.11 -0.05 -0.04 40 1 0.13 -0.14 -0.07 -0.00 0.01 -0.01 0.02 -0.02 -0.13 41 1 0.01 -0.19 -0.02 -0.05 -0.01 -0.02 -0.16 -0.09 -0.10 42 1 -0.05 -0.07 0.01 -0.02 -0.02 -0.00 -0.21 -0.14 -0.05 43 1 0.13 -0.13 0.07 0.02 0.03 0.01 0.21 0.15 0.09 44 1 -0.08 -0.03 -0.02 -0.04 -0.01 -0.01 -0.26 -0.10 -0.06 45 1 0.03 -0.14 -0.04 -0.03 0.01 -0.02 -0.13 -0.02 -0.09 46 1 0.06 -0.09 -0.04 -0.00 0.02 -0.01 -0.02 0.11 -0.09 47 1 -0.02 -0.24 0.01 0.00 0.06 -0.00 -0.00 0.29 0.01 48 1 0.09 0.24 -0.11 0.01 -0.06 0.01 0.06 -0.27 0.01 49 1 -0.02 -0.15 0.02 0.01 0.04 -0.01 0.07 0.20 -0.05 50 1 0.06 -0.20 -0.00 0.01 0.04 -0.03 0.05 0.19 -0.16 51 45 0.01 -0.02 0.00 0.01 0.01 0.01 0.01 -0.00 -0.02 43 44 45 A A A Frequencies -- 498.4212 499.2982 509.7437 Red. masses -- 31.2312 5.7807 23.5101 Frc consts -- 4.5712 0.8491 3.5992 IR Inten -- 8.8886 97.5391 14.6287 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 -0.02 -0.01 -0.00 -0.01 0.00 -0.06 0.10 0.01 2 16 -0.22 -0.08 0.02 0.01 0.01 0.00 0.01 -0.11 -0.02 3 16 0.16 0.10 0.61 -0.01 -0.00 -0.01 0.04 0.01 0.06 4 16 0.11 -0.23 -0.59 -0.00 0.00 0.01 -0.05 0.09 -0.10 5 16 -0.06 0.28 -0.03 0.02 0.00 0.00 -0.47 -0.25 -0.02 6 16 -0.05 -0.05 -0.00 -0.02 -0.00 0.00 0.57 0.15 0.03 7 15 0.00 0.01 0.03 0.10 -0.02 0.22 0.11 -0.01 0.02 8 6 -0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 9 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.01 0.00 0.01 10 6 0.00 -0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 11 6 -0.00 0.01 0.00 0.01 -0.00 0.01 0.00 0.00 0.01 12 6 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 13 6 0.04 -0.02 -0.01 0.06 -0.00 0.09 -0.14 0.08 0.09 14 6 0.00 -0.01 -0.00 -0.02 -0.07 0.00 -0.04 0.00 0.02 15 6 -0.02 0.00 0.01 -0.05 -0.06 -0.01 0.06 -0.05 -0.03 16 6 0.01 -0.01 -0.02 -0.06 -0.02 -0.12 -0.10 0.04 0.01 17 6 -0.01 0.01 -0.00 -0.01 0.04 -0.06 0.04 -0.01 -0.03 18 6 -0.00 0.01 -0.00 -0.00 0.06 -0.04 0.02 0.01 -0.02 19 6 -0.02 -0.01 -0.01 -0.15 -0.14 -0.10 -0.04 -0.05 -0.01 20 6 0.01 0.00 -0.01 0.04 0.00 -0.08 -0.01 -0.00 -0.02 21 6 0.01 0.00 0.00 0.08 0.03 0.00 0.02 0.02 -0.01 22 6 -0.01 -0.01 -0.00 -0.14 -0.01 -0.02 -0.03 0.02 -0.01 23 6 0.01 0.01 0.00 0.06 0.08 0.04 0.00 0.01 0.02 24 6 0.00 0.00 -0.01 -0.00 0.02 -0.04 -0.01 0.00 0.02 25 6 -0.01 0.02 0.00 -0.03 0.23 -0.05 0.01 -0.03 -0.04 26 6 -0.00 0.00 -0.01 -0.05 0.02 -0.06 -0.01 0.00 -0.00 27 6 -0.00 -0.01 -0.00 -0.02 -0.12 0.01 -0.00 0.01 0.03 28 6 0.01 0.01 -0.01 0.06 0.14 -0.03 -0.02 -0.00 0.03 29 6 0.00 -0.01 0.00 0.03 -0.09 0.01 -0.01 0.01 -0.02 30 6 0.00 -0.01 0.00 -0.01 -0.05 -0.03 -0.03 -0.01 -0.04 31 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.02 0.01 32 1 -0.00 0.01 0.00 0.02 -0.03 0.00 0.02 -0.02 0.01 33 1 -0.00 0.01 0.00 0.01 -0.00 0.00 0.02 -0.03 -0.00 34 1 -0.01 0.03 0.01 0.01 -0.02 0.01 0.02 -0.03 0.01 35 1 0.01 -0.02 -0.00 0.00 -0.01 0.00 -0.00 0.05 0.00 36 1 -0.02 0.00 -0.00 -0.05 -0.03 -0.09 0.05 -0.04 -0.05 37 1 -0.05 0.03 0.03 -0.02 -0.00 0.05 0.23 -0.13 -0.09 38 1 0.02 -0.02 -0.03 -0.05 -0.01 -0.13 -0.13 0.06 0.02 39 1 -0.04 0.02 0.02 0.00 0.01 0.02 0.17 -0.09 -0.07 40 1 -0.04 0.02 0.00 -0.09 0.01 -0.10 0.14 -0.08 -0.10 41 1 0.02 0.00 -0.01 0.18 0.08 -0.03 0.01 0.05 0.01 42 1 0.02 0.00 0.01 0.25 0.05 0.10 0.08 0.03 0.03 43 1 -0.02 -0.01 -0.00 -0.22 -0.05 -0.03 -0.03 0.02 -0.01 44 1 0.03 0.03 0.01 0.22 0.18 0.10 0.06 0.01 0.03 45 1 0.02 0.01 -0.01 0.11 0.14 -0.05 0.04 0.05 0.03 46 1 0.00 -0.01 -0.01 -0.06 -0.11 -0.04 -0.07 0.02 0.01 47 1 -0.01 -0.04 0.01 -0.06 -0.33 0.10 0.00 0.03 0.02 48 1 0.01 0.03 -0.01 0.07 0.25 -0.05 -0.02 -0.01 0.04 49 1 -0.00 -0.02 0.01 0.03 -0.26 0.04 0.04 0.02 -0.03 50 1 0.00 -0.02 -0.00 -0.00 -0.22 -0.04 -0.04 0.01 -0.03 51 45 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 46 47 48 A A A Frequencies -- 518.3680 522.8225 537.3215 Red. masses -- 5.2094 25.1957 5.4269 Frc consts -- 0.8247 4.0578 0.9232 IR Inten -- 112.0299 13.0420 199.6577 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 0.00 0.34 -0.51 -0.10 -0.04 0.05 0.01 2 16 0.00 -0.01 -0.00 -0.17 0.52 0.12 0.02 -0.05 -0.01 3 16 0.00 -0.00 -0.00 -0.13 -0.07 0.02 0.01 0.00 -0.00 4 16 -0.01 0.01 -0.00 0.01 0.03 -0.01 0.00 -0.00 0.00 5 16 -0.05 -0.03 -0.00 -0.09 -0.05 -0.01 0.03 0.01 -0.00 6 16 0.07 0.02 0.00 0.11 0.03 0.01 -0.03 -0.01 0.00 7 15 -0.16 0.07 0.08 0.06 0.09 -0.00 0.11 0.20 -0.01 8 6 -0.01 0.01 0.00 0.00 -0.01 -0.02 -0.01 0.02 0.00 9 6 -0.00 -0.00 0.00 0.01 -0.02 -0.02 0.00 -0.02 -0.00 10 6 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 11 6 -0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.01 0.00 12 6 -0.01 -0.01 0.00 -0.01 0.02 -0.02 0.00 -0.02 -0.00 13 6 0.29 -0.15 -0.12 0.00 -0.02 0.02 0.01 -0.04 0.03 14 6 0.02 -0.02 -0.01 -0.02 -0.03 0.01 -0.03 -0.07 0.02 15 6 -0.13 0.06 0.05 -0.00 -0.00 0.00 -0.00 -0.01 0.00 16 6 0.16 -0.09 -0.09 -0.00 0.01 -0.02 -0.00 0.02 -0.04 17 6 -0.11 0.06 0.04 -0.00 0.01 -0.01 0.00 0.02 -0.02 18 6 0.00 0.00 -0.01 -0.00 -0.02 -0.00 -0.01 -0.04 0.01 19 6 -0.01 0.06 -0.03 -0.12 -0.02 -0.03 -0.24 -0.03 -0.07 20 6 0.00 -0.01 -0.00 -0.02 -0.01 0.02 -0.03 -0.02 0.06 21 6 -0.00 -0.03 0.03 0.04 0.01 0.03 0.08 0.02 0.06 22 6 0.03 -0.06 0.02 -0.04 -0.06 -0.02 -0.08 -0.13 -0.03 23 6 0.01 -0.01 -0.03 0.05 0.01 -0.00 0.11 0.03 -0.01 24 6 0.02 -0.00 -0.07 -0.00 -0.01 -0.01 -0.03 -0.03 -0.04 25 6 -0.06 -0.01 0.08 -0.00 -0.13 0.00 -0.00 -0.24 0.00 26 6 -0.00 -0.01 -0.03 0.00 -0.01 0.01 0.00 -0.04 0.01 27 6 0.01 -0.00 -0.06 0.01 0.06 0.00 0.02 0.11 0.01 28 6 0.07 -0.03 -0.07 -0.02 -0.07 0.02 -0.03 -0.13 0.05 29 6 0.05 0.01 0.03 -0.01 0.05 -0.01 -0.01 0.09 -0.02 30 6 0.06 0.01 0.06 -0.02 -0.00 -0.01 -0.03 -0.01 -0.03 31 1 -0.02 0.03 0.01 0.01 -0.02 -0.03 -0.01 0.03 0.00 32 1 -0.01 -0.00 0.00 -0.01 0.00 -0.02 0.00 -0.04 -0.00 33 1 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.00 -0.01 -0.00 34 1 -0.01 0.01 0.00 -0.01 0.01 -0.02 0.00 -0.01 0.00 35 1 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 -0.03 -0.00 36 1 -0.17 0.09 0.06 -0.02 -0.03 0.02 -0.04 -0.07 0.04 37 1 -0.39 0.21 0.18 0.02 0.01 0.02 0.02 0.04 0.05 38 1 0.24 -0.13 -0.13 0.00 0.01 -0.02 -0.01 0.02 -0.03 39 1 -0.37 0.19 0.17 -0.01 0.01 -0.01 -0.01 0.03 -0.03 40 1 -0.23 0.12 0.09 -0.02 -0.03 -0.02 -0.06 -0.07 -0.03 41 1 0.04 -0.08 -0.03 0.05 0.01 0.04 0.17 0.03 0.09 42 1 -0.02 -0.02 0.02 0.13 0.09 0.04 0.27 0.19 0.08 43 1 0.03 -0.05 0.03 -0.06 -0.07 -0.02 -0.10 -0.15 -0.04 44 1 -0.04 0.04 -0.01 0.13 0.07 0.04 0.30 0.18 0.08 45 1 0.02 -0.03 -0.06 0.11 0.02 0.04 0.16 0.01 0.06 46 1 0.11 0.00 -0.06 -0.01 0.09 -0.01 -0.02 0.14 -0.01 47 1 -0.01 0.03 -0.01 0.02 0.18 -0.02 0.05 0.36 -0.04 48 1 0.06 -0.03 -0.08 -0.02 -0.10 0.03 -0.04 -0.17 0.05 49 1 -0.04 0.04 0.05 0.02 0.17 -0.03 0.05 0.31 -0.06 50 1 0.08 0.02 -0.01 -0.01 0.10 -0.02 -0.03 0.19 -0.05 51 45 0.01 -0.00 -0.01 -0.02 0.01 -0.00 -0.00 -0.01 -0.00 49 50 51 A A A Frequencies -- 582.9117 587.3903 615.5223 Red. masses -- 4.1552 4.6421 6.3356 Frc consts -- 0.8319 0.9437 1.4143 IR Inten -- 6.9209 14.4159 1.0436 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.01 -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 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 6 16 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 7 15 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.01 0.01 -0.01 8 6 -0.00 -0.01 0.02 -0.11 0.35 0.03 -0.00 0.00 -0.00 9 6 -0.07 0.21 0.01 0.06 -0.27 -0.04 0.00 -0.00 -0.00 10 6 0.09 -0.30 -0.03 -0.01 0.08 -0.00 -0.00 0.00 0.00 11 6 -0.08 0.30 0.02 -0.03 0.10 0.03 0.00 -0.00 0.00 12 6 0.07 -0.18 -0.01 0.06 -0.30 -0.02 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 14 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 -0.01 15 6 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.02 -0.02 16 6 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.01 0.01 -0.00 17 6 0.00 0.01 0.00 0.01 0.00 0.00 0.02 0.02 0.01 18 6 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.02 0.02 19 6 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.03 -0.01 -0.11 20 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.18 -0.21 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.15 0.20 0.16 22 6 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.05 0.01 0.11 23 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 -0.19 0.24 24 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.13 -0.19 -0.14 25 6 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.06 -0.00 0.04 26 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.16 27 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.17 0.02 -0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 -0.01 -0.04 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.18 30 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.15 -0.01 -0.01 31 1 -0.00 -0.03 0.03 -0.16 0.52 0.04 -0.00 -0.00 -0.00 32 1 -0.09 0.27 0.02 0.08 -0.35 -0.05 0.00 -0.00 -0.00 33 1 0.14 -0.53 -0.06 -0.02 0.17 -0.00 -0.00 0.00 0.00 34 1 -0.12 0.46 0.02 -0.04 0.18 0.04 0.00 -0.01 0.00 35 1 0.12 -0.29 -0.01 0.10 -0.41 -0.02 -0.00 -0.00 -0.00 36 1 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.02 0.01 37 1 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.02 38 1 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.02 0.01 39 1 0.00 0.01 0.01 0.01 0.00 -0.00 0.01 0.03 -0.00 40 1 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.03 0.01 41 1 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.05 0.08 -0.25 42 1 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.11 0.08 0.26 43 1 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.08 0.00 -0.25 44 1 0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.02 -0.06 0.29 45 1 0.00 0.00 -0.00 -0.01 0.00 0.00 0.11 -0.05 -0.23 46 1 -0.00 0.01 -0.01 -0.00 -0.02 0.00 0.06 0.01 0.15 47 1 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.13 0.02 -0.10 48 1 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.08 -0.02 0.13 49 1 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.07 -0.01 -0.16 50 1 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.12 -0.01 0.08 51 45 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 52 53 54 A A A Frequencies -- 617.6253 618.4190 691.6604 Red. masses -- 6.3477 6.3522 6.3679 Frc consts -- 1.4267 1.4313 1.7949 IR Inten -- 0.3842 2.7097 22.3766 Atom AN X Y Z X Y Z X Y Z 1 16 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 16 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 15 -0.01 0.01 -0.03 0.02 0.03 -0.00 0.08 0.09 -0.01 8 6 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 9 6 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 10 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 12 6 0.00 -0.01 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 13 6 -0.00 0.04 -0.04 0.06 0.11 -0.02 -0.07 -0.01 -0.12 14 6 0.06 0.08 0.04 0.16 0.19 0.15 0.03 0.10 -0.06 15 6 0.02 -0.04 0.09 0.03 -0.19 0.28 0.03 0.10 -0.05 16 6 -0.00 -0.04 0.04 -0.05 -0.12 0.02 0.07 0.01 0.13 17 6 -0.07 -0.09 -0.04 -0.19 -0.22 -0.15 -0.08 -0.13 -0.01 18 6 -0.02 0.04 -0.08 -0.03 0.16 -0.25 -0.06 -0.11 -0.02 19 6 0.02 0.01 -0.06 -0.02 0.02 0.01 0.08 -0.14 0.03 20 6 -0.02 0.11 -0.11 -0.00 -0.02 0.04 0.03 -0.06 -0.13 21 6 -0.09 0.11 0.10 0.02 -0.02 -0.00 0.09 -0.03 -0.13 22 6 -0.01 -0.01 0.07 0.01 -0.02 -0.01 -0.11 0.14 -0.04 23 6 0.02 -0.12 0.13 0.00 0.02 -0.04 -0.00 -0.02 0.16 24 6 0.08 -0.11 -0.08 -0.01 0.02 -0.00 -0.05 -0.06 0.14 25 6 -0.06 -0.01 -0.09 0.03 -0.01 0.03 -0.14 0.02 0.12 26 6 0.04 -0.04 -0.24 -0.01 0.01 0.10 -0.15 -0.02 -0.07 27 6 0.29 -0.02 0.02 -0.11 0.02 0.00 -0.15 0.01 -0.09 28 6 0.06 0.01 0.09 -0.04 -0.01 -0.02 0.14 -0.05 -0.12 29 6 -0.03 0.04 0.27 0.01 -0.01 -0.11 0.07 0.03 0.14 30 6 -0.26 0.02 -0.01 0.09 -0.01 -0.00 0.06 -0.00 0.15 31 1 -0.00 0.00 0.00 -0.01 0.02 0.01 0.00 -0.02 0.00 32 1 -0.00 -0.01 -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 -0.00 34 1 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.02 -0.01 35 1 0.00 0.01 -0.00 0.01 0.01 0.00 0.00 0.01 0.00 36 1 0.06 0.09 0.01 0.13 0.24 -0.02 0.08 0.05 0.05 37 1 -0.02 -0.09 0.03 -0.04 -0.27 0.18 -0.06 -0.01 -0.17 38 1 0.05 0.09 -0.00 0.11 0.25 -0.10 0.10 0.03 0.11 39 1 -0.06 -0.10 -0.02 -0.14 -0.28 0.02 -0.10 -0.07 -0.19 40 1 0.02 0.08 -0.03 0.06 0.23 -0.17 0.04 -0.04 0.07 41 1 0.03 0.04 -0.13 0.01 -0.02 0.04 -0.04 0.08 -0.07 42 1 -0.08 0.05 0.14 0.02 0.02 -0.02 0.19 -0.17 0.02 43 1 0.06 -0.01 -0.15 -0.00 -0.02 0.03 -0.10 0.14 -0.04 44 1 -0.02 -0.04 0.16 0.01 0.03 -0.03 0.16 -0.18 0.09 45 1 0.07 -0.03 -0.13 0.00 -0.01 0.02 -0.08 0.07 0.05 46 1 -0.12 -0.03 -0.21 0.04 0.01 0.09 0.02 0.03 -0.12 47 1 0.25 0.01 0.14 -0.08 0.02 -0.06 -0.22 0.13 0.13 48 1 -0.18 -0.01 -0.18 0.06 -0.01 0.08 0.15 0.00 -0.12 49 1 0.12 0.03 0.24 -0.04 0.01 -0.11 -0.16 0.12 0.18 50 1 -0.22 0.02 -0.12 0.07 -0.00 0.05 0.12 0.02 -0.02 51 45 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 55 56 57 A A A Frequencies -- 707.8028 712.4481 715.4246 Red. masses -- 2.1097 4.8675 3.3660 Frc consts -- 0.6227 1.4557 1.0151 IR Inten -- 70.5286 51.6168 50.3409 Atom AN X Y Z X Y Z X Y Z 1 16 -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 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 15 0.02 -0.01 -0.00 0.10 -0.10 -0.04 -0.02 0.02 -0.10 8 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 13 6 -0.00 -0.00 -0.01 0.02 -0.01 -0.00 0.14 -0.04 0.06 14 6 -0.01 0.01 -0.00 -0.04 0.01 0.01 -0.09 -0.05 0.10 15 6 0.01 0.01 -0.01 0.02 -0.01 -0.01 0.09 -0.16 0.02 16 6 -0.00 0.01 0.02 -0.04 0.02 0.01 -0.12 0.02 -0.08 17 6 0.00 -0.02 -0.00 0.03 -0.00 -0.00 0.17 0.05 -0.05 18 6 -0.01 -0.01 0.00 -0.03 0.02 0.02 -0.02 0.13 0.04 19 6 -0.11 -0.03 -0.04 -0.03 0.15 -0.01 0.02 -0.04 0.01 20 6 0.08 0.05 0.05 -0.10 0.04 0.11 0.02 -0.01 -0.04 21 6 -0.14 -0.06 -0.02 -0.03 0.09 0.15 0.02 -0.01 -0.04 22 6 0.08 0.01 0.03 0.05 -0.16 0.02 -0.02 0.05 -0.01 23 6 -0.13 -0.06 -0.07 0.07 0.06 -0.12 -0.01 -0.02 0.06 24 6 0.07 0.04 -0.00 0.01 0.03 -0.14 -0.00 -0.02 0.05 25 6 -0.02 -0.01 0.02 -0.10 0.06 0.08 -0.03 -0.01 0.03 26 6 -0.03 0.01 -0.01 -0.13 -0.03 -0.06 -0.03 -0.00 -0.02 27 6 -0.03 -0.02 -0.01 -0.12 0.05 -0.08 -0.03 -0.02 -0.02 28 6 0.03 0.00 -0.02 0.11 -0.04 -0.09 0.03 -0.01 -0.03 29 6 0.01 -0.02 0.03 0.06 0.07 0.13 0.01 -0.01 0.06 30 6 0.01 0.01 0.02 0.04 -0.01 0.13 0.01 0.01 0.05 31 1 -0.00 -0.00 0.00 0.01 -0.02 -0.00 -0.00 0.01 0.01 32 1 -0.00 0.00 -0.00 0.01 -0.02 -0.00 -0.01 0.02 -0.00 33 1 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.00 34 1 0.00 -0.01 -0.00 0.01 -0.02 -0.00 0.00 -0.00 0.00 35 1 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 36 1 -0.01 0.01 0.01 0.03 -0.02 -0.02 -0.39 0.13 0.12 37 1 0.00 -0.01 -0.02 0.12 -0.06 -0.05 -0.03 0.05 0.23 38 1 -0.02 0.01 0.02 0.02 -0.02 -0.01 -0.46 0.21 0.07 39 1 -0.00 -0.01 -0.02 0.12 -0.05 -0.04 -0.01 0.10 0.21 40 1 -0.03 0.01 0.02 0.01 -0.01 -0.01 -0.36 0.23 0.10 41 1 0.40 0.21 0.14 -0.16 -0.15 0.02 0.01 0.02 -0.02 42 1 0.12 0.11 0.04 -0.21 0.19 -0.02 0.02 -0.07 -0.00 43 1 0.49 0.23 0.16 -0.13 -0.25 -0.06 -0.03 0.04 -0.03 44 1 0.15 0.13 0.04 -0.19 0.16 -0.10 0.02 -0.10 0.02 45 1 0.45 0.22 0.13 -0.13 -0.17 -0.12 -0.03 0.01 0.02 46 1 0.01 0.06 -0.03 -0.03 -0.22 -0.06 0.02 0.08 -0.04 47 1 -0.04 0.03 0.02 -0.21 -0.07 0.14 -0.04 0.08 0.03 48 1 0.04 0.07 -0.03 0.09 -0.25 -0.06 0.03 0.08 -0.06 49 1 -0.03 0.04 0.03 -0.15 -0.06 0.19 -0.05 0.07 0.06 50 1 0.02 0.07 -0.01 0.08 -0.19 0.02 0.03 0.06 -0.00 51 45 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 58 59 60 A A A Frequencies -- 717.1849 722.2683 759.5735 Red. masses -- 2.9377 2.1893 1.6796 Frc consts -- 0.8903 0.6729 0.5709 IR Inten -- 42.5353 34.4593 14.3538 Atom AN X Y Z X Y Z X Y Z 1 16 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 16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 15 -0.02 0.01 -0.08 0.01 -0.01 -0.03 -0.02 -0.01 -0.01 8 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 -0.05 0.05 0.12 -0.02 0.02 0.03 0.02 -0.01 -0.01 14 6 0.05 -0.11 0.02 0.02 -0.03 0.00 -0.01 0.00 0.01 15 6 -0.12 -0.03 0.11 -0.04 -0.00 0.03 -0.00 -0.01 0.00 16 6 0.00 -0.04 -0.12 0.00 -0.01 -0.03 -0.02 0.01 -0.00 17 6 -0.05 0.15 0.05 -0.02 0.04 0.02 0.01 0.01 0.00 18 6 0.10 0.05 -0.02 0.03 0.01 -0.01 -0.01 0.02 0.01 19 6 -0.01 -0.05 -0.00 0.01 0.02 0.00 0.13 0.07 0.04 20 6 0.03 0.00 -0.02 -0.02 0.00 0.01 -0.08 -0.04 -0.02 21 6 -0.01 -0.02 -0.04 0.01 0.02 0.02 0.01 0.01 0.00 22 6 -0.00 0.05 -0.00 -0.00 -0.02 -0.00 -0.09 -0.05 -0.03 23 6 -0.03 -0.03 0.04 0.02 0.01 -0.00 0.01 0.00 0.00 24 6 0.02 -0.00 0.05 -0.02 -0.01 -0.02 -0.08 -0.04 -0.03 25 6 -0.02 0.05 0.01 -0.03 -0.12 0.04 -0.00 -0.05 0.01 26 6 -0.03 -0.04 -0.01 -0.01 0.09 -0.02 0.01 0.04 -0.00 27 6 -0.02 0.06 -0.03 -0.04 -0.15 0.01 0.00 0.00 0.00 28 6 0.03 -0.05 -0.02 0.03 0.07 -0.03 0.00 0.04 -0.01 29 6 0.02 0.07 0.03 -0.00 -0.14 0.05 -0.00 0.00 -0.00 30 6 0.01 -0.05 0.05 0.02 0.12 0.01 0.00 0.03 -0.00 31 1 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 -0.01 0.00 -0.01 0.04 0.00 -0.00 0.00 0.00 33 1 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 34 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 35 1 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 36 1 0.30 -0.22 -0.18 0.13 -0.08 -0.07 0.03 -0.02 -0.02 37 1 0.19 -0.07 0.09 0.10 -0.05 -0.00 0.09 -0.04 -0.03 38 1 0.35 -0.22 -0.27 0.16 -0.09 -0.10 0.06 -0.04 -0.04 39 1 0.21 -0.03 0.08 0.10 -0.03 -0.00 0.09 -0.04 -0.02 40 1 0.33 -0.15 -0.21 0.15 -0.07 -0.08 0.03 -0.01 -0.01 41 1 0.05 0.05 0.00 -0.06 -0.03 -0.01 0.13 0.07 0.05 42 1 0.03 -0.05 0.00 -0.03 0.02 -0.00 0.42 0.23 0.13 43 1 0.04 0.07 0.00 -0.05 -0.05 -0.03 0.35 0.19 0.11 44 1 0.02 -0.07 0.02 -0.01 0.01 -0.01 0.44 0.23 0.14 45 1 0.04 0.03 0.04 -0.04 -0.02 -0.02 0.17 0.09 0.06 46 1 -0.02 -0.19 0.00 0.05 0.48 -0.09 -0.01 -0.11 0.02 47 1 -0.04 -0.03 0.03 -0.02 0.18 -0.00 -0.02 -0.24 0.03 48 1 0.00 -0.21 -0.01 0.06 0.53 -0.09 -0.02 -0.19 0.03 49 1 -0.04 0.00 0.06 -0.02 0.12 0.02 -0.01 -0.21 0.03 50 1 0.01 -0.15 0.03 0.04 0.40 -0.07 -0.00 -0.06 0.01 51 45 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 61 62 63 A A A Frequencies -- 766.8931 769.5858 812.9219 Red. masses -- 1.7524 1.7856 2.4193 Frc consts -- 0.6072 0.6231 0.9420 IR Inten -- 11.1020 32.1676 39.0867 Atom AN X Y Z X Y Z X Y Z 1 16 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 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 15 -0.02 -0.00 0.01 0.01 -0.03 -0.00 0.01 -0.00 0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.15 0.03 0.09 9 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.10 -0.07 0.16 10 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.13 -0.05 -0.11 11 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.04 -0.05 -0.10 12 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.08 -0.01 -0.07 13 6 0.11 -0.06 -0.05 -0.09 0.05 0.04 -0.00 0.00 0.00 14 6 -0.06 0.04 0.02 0.05 -0.03 -0.02 0.00 0.00 -0.00 15 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 -0.07 0.04 0.04 0.06 -0.03 -0.03 0.00 0.00 0.00 17 6 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 18 6 -0.07 0.03 0.03 0.05 -0.02 -0.02 -0.00 -0.00 0.00 19 6 0.02 0.01 0.01 0.07 0.04 0.02 -0.00 -0.00 -0.00 20 6 -0.00 -0.01 -0.01 -0.04 -0.01 -0.00 0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 0.00 0.00 22 6 -0.01 -0.00 -0.00 -0.03 -0.04 -0.01 0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 24 6 -0.01 -0.00 -0.01 -0.04 -0.01 -0.02 0.00 0.00 -0.00 25 6 0.01 0.10 -0.02 0.01 0.12 -0.02 -0.00 0.00 0.00 26 6 0.01 -0.07 0.02 -0.01 -0.07 0.01 -0.00 0.00 -0.00 27 6 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.02 -0.07 0.02 -0.00 -0.08 0.01 0.00 0.00 -0.00 29 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 30 6 -0.00 -0.06 0.00 -0.00 -0.06 0.01 -0.00 -0.00 -0.00 31 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.16 0.18 -0.05 32 1 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.19 0.27 0.19 33 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.08 0.27 -0.17 34 1 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.02 0.58 0.21 35 1 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.29 0.31 -0.04 36 1 0.12 -0.06 -0.06 -0.08 0.05 0.04 -0.00 0.00 0.01 37 1 0.36 -0.19 -0.18 -0.28 0.15 0.13 -0.00 0.00 -0.00 38 1 0.30 -0.16 -0.13 -0.23 0.12 0.10 0.00 -0.00 0.00 39 1 0.36 -0.19 -0.17 -0.27 0.15 0.14 0.00 -0.00 -0.00 40 1 0.11 -0.06 -0.05 -0.08 0.05 0.04 0.00 -0.00 -0.00 41 1 0.02 0.00 -0.00 0.03 0.02 0.02 -0.00 -0.00 -0.00 42 1 0.04 0.01 0.01 0.16 0.12 0.05 -0.01 -0.00 -0.00 43 1 0.03 0.02 0.02 0.15 0.06 0.05 -0.01 -0.00 -0.00 44 1 0.04 0.03 0.01 0.17 0.12 0.05 -0.00 0.00 -0.00 45 1 0.01 0.01 -0.00 0.06 0.03 0.01 0.00 0.00 0.00 46 1 0.02 0.13 -0.01 0.00 0.14 -0.03 0.00 0.00 -0.00 47 1 0.05 0.36 -0.07 0.03 0.41 -0.05 -0.00 -0.00 0.00 48 1 0.01 0.29 -0.04 0.03 0.34 -0.05 0.00 -0.01 0.00 49 1 0.03 0.33 -0.07 0.02 0.39 -0.06 0.00 -0.00 0.00 50 1 -0.00 0.07 -0.01 0.00 0.09 -0.02 -0.00 0.01 -0.00 51 45 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 64 65 66 A A A Frequencies -- 821.3276 832.1450 847.5809 Red. masses -- 4.4094 1.5142 1.2066 Frc consts -- 1.7525 0.6178 0.5107 IR Inten -- 7.1674 57.0757 48.8797 Atom AN X Y Z X Y Z X Y Z 1 16 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 16 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 15 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 8 6 -0.22 -0.08 0.03 -0.03 0.00 -0.05 -0.02 -0.04 -0.02 9 6 -0.09 -0.00 -0.10 0.06 0.05 -0.07 0.04 -0.08 -0.04 10 6 -0.01 0.01 -0.20 0.08 -0.04 0.07 0.04 -0.03 0.02 11 6 0.31 0.03 -0.05 -0.02 -0.12 0.04 -0.02 0.02 0.03 12 6 0.03 -0.01 0.31 -0.03 -0.03 -0.01 -0.02 0.01 0.02 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 6 -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 6 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 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 22 6 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 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 26 6 -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 0.01 -0.00 28 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 31 1 -0.17 0.09 -0.27 -0.06 -0.03 0.06 -0.13 0.31 0.04 32 1 0.28 0.03 0.15 0.05 -0.07 -0.11 -0.23 0.85 0.03 33 1 -0.33 -0.01 0.05 -0.04 0.34 0.14 -0.05 0.24 0.07 34 1 0.15 0.45 -0.18 -0.28 0.79 0.02 -0.01 -0.12 -0.05 35 1 -0.10 0.01 0.32 0.01 0.28 0.00 0.05 -0.03 0.02 36 1 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 37 1 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 -0.00 0.00 0.00 0.00 -0.00 -0.00 39 1 -0.01 0.01 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.01 40 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 41 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 42 1 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 43 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 45 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 46 1 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.00 47 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 0.01 48 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.02 0.00 49 1 0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 0.02 -0.00 50 1 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.03 -0.01 51 45 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 67 68 69 A A A Frequencies -- 862.8361 864.4701 873.7339 Red. masses -- 1.2558 1.2161 1.2447 Frc consts -- 0.5509 0.5354 0.5598 IR Inten -- 1.5904 25.2063 0.1976 Atom AN X Y Z X Y Z X Y Z 1 16 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 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 15 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.00 0.00 0.00 0.01 -0.07 -0.02 -0.00 -0.00 0.00 9 6 -0.00 0.00 0.00 0.00 0.02 -0.03 -0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.00 0.05 0.02 -0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 -0.01 0.03 0.01 0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 0.02 -0.09 -0.00 0.00 0.01 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 0.06 -0.03 -0.03 15 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.06 -0.03 -0.03 16 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 0.03 0.03 18 6 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.07 0.04 0.03 19 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 20 6 0.06 0.03 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 0.06 0.03 0.02 0.00 0.00 0.00 -0.01 -0.00 -0.00 22 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.05 -0.03 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 6 -0.08 -0.04 -0.02 -0.00 -0.00 -0.00 0.01 0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 1 0.01 -0.04 -0.00 -0.15 0.51 0.02 -0.00 -0.00 0.01 32 1 0.01 -0.02 -0.00 0.01 -0.12 -0.05 0.01 -0.02 -0.00 33 1 -0.00 0.01 -0.00 0.07 -0.27 -0.01 -0.01 0.01 -0.00 34 1 -0.00 0.01 0.00 0.03 -0.17 -0.03 -0.00 0.02 -0.00 35 1 0.02 -0.04 -0.00 -0.26 0.71 0.05 0.03 -0.04 -0.00 36 1 -0.03 0.01 0.01 -0.02 0.01 0.00 -0.39 0.21 0.18 37 1 -0.03 0.02 0.02 -0.01 0.01 0.01 -0.41 0.22 0.18 38 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 39 1 0.03 -0.01 -0.01 0.02 -0.01 -0.01 0.40 -0.21 -0.18 40 1 0.04 -0.02 -0.01 0.01 -0.02 -0.01 0.41 -0.22 -0.19 41 1 -0.39 -0.21 -0.13 -0.02 -0.01 -0.01 0.02 0.01 0.01 42 1 -0.43 -0.23 -0.14 -0.02 -0.01 -0.01 0.04 0.02 0.01 43 1 -0.06 -0.03 -0.02 -0.00 -0.00 -0.00 0.01 0.00 0.00 44 1 0.35 0.18 0.11 0.02 0.01 0.01 -0.02 -0.01 -0.01 45 1 0.46 0.24 0.16 0.02 0.01 0.01 -0.03 -0.02 -0.01 46 1 -0.01 -0.08 0.01 0.00 0.01 -0.00 -0.00 0.02 -0.00 47 1 -0.01 -0.08 0.01 -0.00 0.00 0.00 0.00 0.03 -0.00 48 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 49 1 0.00 0.08 -0.01 -0.00 -0.01 0.00 -0.00 -0.03 0.01 50 1 0.00 0.09 -0.01 0.00 -0.00 0.00 -0.00 -0.02 0.00 51 45 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 70 71 72 A A A Frequencies -- 880.7487 929.2228 936.1541 Red. masses -- 1.2420 1.1906 1.2083 Frc consts -- 0.5676 0.6057 0.6239 IR Inten -- 1.0489 1.0478 2.3479 Atom AN X Y Z X Y Z X Y Z 1 16 -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 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 15 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 6 0.00 0.00 0.00 0.03 -0.08 -0.01 0.02 -0.04 0.01 9 6 -0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.05 0.01 10 6 -0.00 0.00 -0.00 -0.02 0.04 0.01 0.01 -0.10 -0.02 11 6 0.00 -0.00 -0.00 -0.01 -0.04 -0.01 -0.02 0.04 -0.01 12 6 0.00 -0.00 0.00 -0.01 0.06 -0.00 0.01 0.02 -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 -0.01 -0.00 0.01 -0.00 -0.00 15 6 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 0.01 -0.00 0.00 0.00 17 6 -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 0.01 0.00 -0.01 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 6 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 26 6 0.01 0.08 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 27 6 0.00 0.06 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.01 -0.08 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 -0.00 -0.05 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 31 1 0.01 -0.02 -0.00 -0.18 0.66 0.05 -0.09 0.34 0.04 32 1 0.01 -0.04 -0.00 0.03 -0.14 0.01 0.13 -0.38 -0.01 33 1 0.01 -0.03 -0.01 0.10 -0.29 -0.06 -0.21 0.74 0.09 34 1 0.00 0.01 0.00 -0.10 0.29 0.01 0.08 -0.29 -0.01 35 1 -0.01 0.02 0.00 0.20 -0.50 -0.04 0.03 -0.07 -0.01 36 1 -0.02 0.01 0.01 -0.03 0.01 0.02 -0.03 0.01 0.02 37 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 0.02 -0.01 -0.01 38 1 0.00 -0.00 0.00 0.03 -0.01 -0.01 0.03 -0.01 -0.01 39 1 0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 40 1 0.01 -0.01 -0.00 -0.03 0.02 0.02 -0.03 0.02 0.01 41 1 0.08 0.04 0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 42 1 0.07 0.04 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 43 1 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 44 1 -0.09 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.06 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 46 1 -0.05 -0.52 0.08 0.00 -0.01 0.00 -0.00 -0.03 0.00 47 1 -0.04 -0.42 0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 0.01 0.11 -0.02 0.00 0.01 -0.00 0.00 0.02 -0.00 49 1 0.03 0.56 -0.09 -0.00 0.01 -0.00 0.00 0.02 -0.00 50 1 0.02 0.38 -0.07 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 51 45 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 73 74 75 A A A Frequencies -- 941.1788 955.5607 960.5346 Red. masses -- 1.3211 1.3120 1.3235 Frc consts -- 0.6895 0.7058 0.7194 IR Inten -- 0.0096 0.1814 0.1843 Atom AN X Y Z X Y Z X Y Z 1 16 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 16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 15 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 6 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 9 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.00 0.00 0.00 0.03 -0.02 -0.01 0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 -0.07 0.05 0.03 -0.00 0.00 0.00 15 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 16 6 -0.00 0.00 0.00 0.08 -0.04 -0.04 0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 -0.07 0.03 0.04 0.00 -0.00 -0.00 19 6 0.03 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 20 6 -0.06 -0.03 -0.02 -0.00 -0.00 -0.00 0.01 0.01 -0.00 21 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 6 0.08 0.04 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.00 23 6 0.04 0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 24 6 -0.08 -0.05 -0.03 -0.00 -0.00 -0.00 0.01 0.01 0.01 25 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.04 -0.01 26 6 -0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.10 0.02 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.01 28 6 0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.09 -0.01 29 6 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.01 30 6 -0.00 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.06 0.01 31 1 -0.00 0.01 0.00 -0.01 0.09 -0.02 -0.00 0.01 0.00 32 1 0.00 -0.02 -0.00 0.01 -0.03 0.00 0.00 -0.04 -0.01 33 1 -0.00 0.01 -0.00 -0.00 0.03 0.00 -0.00 0.02 0.00 34 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 35 1 0.00 -0.01 -0.00 -0.01 -0.05 -0.00 0.00 -0.01 0.00 36 1 -0.02 0.01 0.01 0.49 -0.26 -0.23 0.01 -0.00 -0.00 37 1 -0.01 0.00 0.00 -0.09 0.04 0.03 -0.00 0.00 0.00 38 1 0.01 -0.01 -0.01 -0.44 0.23 0.20 -0.01 0.00 0.00 39 1 0.02 -0.01 -0.00 -0.09 0.05 0.04 0.00 -0.00 -0.00 40 1 -0.01 0.01 0.00 0.43 -0.25 -0.21 0.01 -0.01 -0.01 41 1 0.42 0.24 0.14 0.01 0.01 0.00 -0.08 -0.05 -0.03 42 1 0.03 0.01 0.01 0.02 0.00 0.00 0.02 0.02 0.01 43 1 -0.42 -0.22 -0.13 -0.02 -0.01 -0.00 0.09 0.04 0.03 44 1 -0.26 -0.13 -0.09 -0.02 -0.01 -0.00 -0.01 -0.01 -0.00 45 1 0.51 0.26 0.16 0.02 0.01 0.00 -0.09 -0.03 -0.03 46 1 0.01 0.10 -0.02 -0.00 -0.01 0.00 0.07 0.59 -0.09 47 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.03 -0.26 0.03 48 1 -0.00 -0.09 0.02 -0.00 0.01 -0.01 -0.04 -0.52 0.08 49 1 -0.00 -0.05 0.01 -0.00 -0.00 -0.00 0.02 0.19 -0.03 50 1 -0.00 0.09 -0.01 0.00 -0.00 0.00 0.03 0.42 -0.09 51 45 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 76 77 78 A A A Frequencies -- 986.8142 998.3303 1007.2723 Red. masses -- 1.3563 1.3767 1.3533 Frc consts -- 0.7782 0.8084 0.8090 IR Inten -- 0.7073 0.2253 0.6249 Atom AN X Y Z X Y Z X Y Z 1 16 -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 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 15 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 6 -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 0.06 -0.05 -0.04 -0.00 -0.01 -0.00 15 6 0.00 -0.00 -0.00 -0.07 0.04 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 0.01 17 6 -0.00 0.00 0.00 0.07 -0.04 -0.03 0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.07 0.05 0.02 -0.00 0.01 -0.00 19 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 20 6 -0.08 -0.04 -0.03 -0.00 0.00 -0.00 -0.01 0.00 -0.03 21 6 0.06 0.03 0.02 -0.00 -0.00 -0.00 0.02 0.01 0.01 22 6 0.04 0.01 0.01 0.01 -0.00 0.00 -0.01 -0.03 -0.00 23 6 -0.09 -0.04 -0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.00 24 6 0.05 0.03 0.02 0.00 0.00 0.00 -0.01 0.02 0.02 25 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 26 6 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.01 0.07 -0.00 27 6 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.11 0.01 28 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 0.07 -0.01 29 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.00 30 6 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.08 0.01 31 1 0.00 0.00 -0.00 -0.01 -0.03 0.04 0.00 0.01 -0.01 32 1 0.00 0.00 0.00 0.00 0.01 -0.00 -0.02 -0.02 -0.02 33 1 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 34 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 35 1 -0.00 -0.00 -0.00 0.02 0.02 -0.00 -0.01 -0.01 0.00 36 1 0.03 -0.01 -0.01 -0.40 0.19 0.18 -0.01 -0.00 0.00 37 1 -0.02 0.01 0.01 0.41 -0.21 -0.19 0.01 -0.00 -0.00 38 1 -0.01 0.00 0.01 -0.02 0.02 0.03 -0.00 0.00 0.01 39 1 0.03 -0.02 -0.01 -0.40 0.21 0.19 -0.01 0.00 0.00 40 1 -0.01 0.00 0.00 0.40 -0.20 -0.20 0.01 0.00 -0.01 41 1 0.45 0.26 0.14 0.02 0.02 0.00 0.09 0.06 0.00 42 1 -0.32 -0.17 -0.10 0.01 0.00 0.00 -0.13 -0.07 -0.04 43 1 -0.22 -0.13 -0.07 -0.04 -0.03 -0.01 0.13 0.04 0.04 44 1 0.48 0.26 0.16 0.04 0.02 0.01 -0.03 -0.02 -0.01 45 1 -0.30 -0.15 -0.09 -0.02 -0.01 -0.00 -0.05 0.00 0.00 46 1 0.01 0.06 -0.01 -0.00 0.01 0.01 -0.04 -0.39 0.07 47 1 -0.00 -0.06 0.01 -0.00 -0.02 0.00 0.06 0.60 -0.10 48 1 -0.01 -0.02 0.01 0.00 0.00 -0.01 -0.04 -0.43 0.06 49 1 0.00 0.07 -0.01 -0.00 0.01 0.00 -0.01 -0.10 0.02 50 1 0.01 -0.04 0.00 -0.01 -0.01 -0.00 0.03 0.40 -0.10 51 45 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 79 80 81 A A A Frequencies -- 1010.2308 1011.8908 1013.8904 Red. masses -- 1.2722 5.5154 5.2650 Frc consts -- 0.7650 3.3273 3.1888 IR Inten -- 0.3315 4.2169 2.7764 Atom AN X Y Z X Y Z X Y Z 1 16 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 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 15 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 9 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 10 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 13 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.02 14 6 0.00 -0.00 -0.00 0.01 0.03 0.01 0.10 0.15 0.03 15 6 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.03 0.01 16 6 0.00 -0.00 -0.00 -0.02 0.00 -0.03 -0.10 -0.00 -0.14 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.04 0.02 -0.01 18 6 -0.00 0.00 -0.00 0.00 -0.03 0.02 -0.03 -0.13 0.12 19 6 -0.01 -0.01 -0.00 0.01 -0.02 0.01 -0.01 0.03 -0.01 20 6 -0.03 -0.01 -0.02 0.03 0.09 -0.18 -0.03 -0.11 0.25 21 6 0.07 0.04 0.02 -0.04 -0.00 0.02 0.03 -0.02 -0.05 22 6 -0.07 -0.05 -0.02 0.10 -0.15 0.04 -0.10 0.22 -0.04 23 6 0.05 0.02 0.01 -0.01 0.00 -0.04 -0.02 -0.02 0.06 24 6 -0.01 0.00 0.00 -0.09 0.08 0.15 0.14 -0.11 -0.21 25 6 0.00 -0.00 -0.00 0.03 -0.00 -0.02 0.01 0.01 -0.01 26 6 0.00 -0.01 0.03 0.07 0.03 0.30 0.04 0.03 0.15 27 6 -0.00 0.02 -0.01 -0.06 0.01 -0.03 -0.03 -0.03 -0.01 28 6 0.02 -0.03 -0.01 0.22 -0.06 -0.18 0.11 0.01 -0.10 29 6 0.00 0.00 0.00 0.02 0.02 0.06 0.01 -0.01 0.03 30 6 -0.02 0.01 -0.01 -0.29 0.00 -0.11 -0.15 -0.00 -0.06 31 1 -0.00 -0.00 0.00 0.01 -0.00 -0.03 -0.00 -0.00 -0.02 32 1 0.00 0.01 0.00 0.00 0.01 0.01 0.01 0.01 0.03 33 1 -0.00 -0.00 0.00 0.02 0.00 -0.01 0.04 0.01 -0.03 34 1 0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.02 -0.00 -0.03 35 1 0.00 0.00 -0.00 0.02 0.00 0.00 0.10 0.01 0.00 36 1 -0.02 0.01 0.01 0.06 0.01 -0.02 0.06 0.18 0.01 37 1 0.02 -0.01 -0.01 -0.06 0.02 0.03 -0.08 0.00 0.03 38 1 -0.02 0.01 0.01 0.03 -0.03 -0.05 0.07 -0.09 -0.22 39 1 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.13 0.10 0.05 40 1 0.01 -0.01 -0.01 -0.01 -0.03 0.03 0.05 -0.19 0.07 41 1 0.28 0.16 0.09 -0.07 0.00 -0.23 -0.01 -0.06 0.28 42 1 -0.47 -0.26 -0.14 0.16 0.09 0.09 -0.02 -0.00 -0.08 43 1 0.50 0.25 0.16 -0.08 -0.26 -0.02 -0.11 0.22 -0.05 44 1 -0.32 -0.17 -0.11 0.12 0.05 -0.00 0.02 0.03 0.07 45 1 0.10 0.05 0.04 -0.12 0.04 0.16 0.05 -0.08 -0.29 46 1 0.02 0.09 0.01 0.16 0.08 0.28 0.06 -0.06 0.16 47 1 -0.02 -0.15 0.02 -0.05 -0.08 -0.04 -0.00 0.18 -0.05 48 1 0.03 0.13 -0.03 0.23 0.06 -0.20 0.10 -0.22 -0.06 49 1 0.00 -0.03 0.01 0.05 -0.07 0.05 0.03 0.11 0.00 50 1 -0.03 -0.06 0.01 -0.29 -0.02 -0.14 -0.15 0.00 -0.08 51 45 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 82 83 84 A A A Frequencies -- 1015.2966 1018.4248 1025.7224 Red. masses -- 4.7679 1.3363 1.3007 Frc consts -- 2.8957 0.8166 0.8063 IR Inten -- 2.4555 0.3911 4.1622 Atom AN X Y Z X Y Z X Y Z 1 16 -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 16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 15 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 9 6 -0.01 -0.00 0.02 -0.00 0.00 0.00 -0.04 -0.01 0.03 10 6 -0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.01 0.01 11 6 -0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.03 -0.01 -0.02 12 6 0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.05 13 6 -0.02 0.01 -0.03 -0.01 0.00 0.01 0.00 -0.00 0.00 14 6 0.16 0.23 0.05 -0.05 -0.03 -0.00 -0.00 -0.00 -0.00 15 6 0.01 -0.05 0.02 0.06 -0.03 -0.03 -0.00 0.00 0.00 16 6 -0.16 0.00 -0.22 -0.06 0.05 0.08 0.00 -0.00 0.00 17 6 0.07 0.02 -0.01 0.06 -0.04 -0.03 -0.00 -0.00 -0.00 18 6 -0.05 -0.20 0.20 -0.02 0.05 -0.03 0.00 0.00 -0.00 19 6 -0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 0.01 0.05 -0.13 -0.00 -0.00 0.00 -0.00 -0.01 0.02 21 6 -0.01 0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.01 22 6 0.04 -0.11 0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.00 23 6 0.01 0.01 -0.03 0.00 -0.00 0.00 -0.01 -0.01 0.01 24 6 -0.06 0.05 0.10 0.00 -0.00 -0.00 0.02 -0.00 -0.01 25 6 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 -0.03 -0.02 -0.12 -0.00 -0.00 0.00 0.00 0.01 0.00 27 6 0.02 0.01 0.01 0.00 0.00 0.00 -0.00 0.02 -0.01 28 6 -0.08 0.00 0.07 0.00 -0.00 -0.00 -0.01 -0.05 0.01 29 6 -0.01 0.01 -0.03 -0.00 -0.00 -0.00 0.01 0.09 -0.00 30 6 0.11 -0.00 0.05 0.00 0.00 0.00 0.00 -0.08 0.01 31 1 -0.01 0.01 -0.00 0.01 0.01 -0.04 0.07 0.02 -0.21 32 1 0.01 -0.01 0.03 -0.01 -0.00 -0.01 -0.11 -0.06 -0.03 33 1 0.05 0.02 -0.05 0.01 0.00 0.00 0.15 0.07 -0.08 34 1 -0.03 -0.00 -0.03 -0.00 0.00 -0.01 -0.09 -0.01 -0.21 35 1 0.15 0.00 0.00 -0.04 -0.01 0.00 0.07 0.02 0.05 36 1 0.12 0.26 0.02 0.17 -0.15 -0.09 -0.02 0.01 -0.00 37 1 -0.15 0.02 0.07 -0.40 0.22 0.18 0.01 -0.01 -0.01 38 1 0.14 -0.15 -0.36 0.52 -0.26 -0.18 -0.01 0.01 0.01 39 1 -0.24 0.17 0.09 -0.40 0.20 0.19 0.01 -0.00 -0.01 40 1 0.11 -0.31 0.11 0.20 -0.07 -0.13 -0.00 0.00 -0.00 41 1 0.02 0.05 -0.13 0.01 0.01 0.01 -0.01 -0.01 0.02 42 1 -0.03 -0.03 0.03 -0.02 -0.01 -0.01 0.01 0.02 -0.01 43 1 0.09 -0.09 0.04 0.01 0.01 0.00 -0.02 -0.00 -0.02 44 1 -0.03 -0.02 -0.04 -0.01 -0.00 -0.00 0.05 0.03 0.03 45 1 -0.03 0.04 0.14 0.00 0.00 -0.00 -0.07 -0.01 -0.06 46 1 -0.06 -0.01 -0.11 -0.00 0.01 0.00 0.02 0.05 -0.01 47 1 0.01 -0.05 0.03 0.00 -0.01 0.00 -0.02 -0.21 0.00 48 1 -0.08 0.10 0.06 -0.00 0.00 -0.00 0.02 0.36 -0.05 49 1 -0.03 -0.06 -0.01 -0.00 0.00 0.00 -0.03 -0.54 0.10 50 1 0.12 0.04 0.05 -0.00 -0.00 0.00 0.05 0.54 -0.14 51 45 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 85 86 87 A A A Frequencies -- 1026.8044 1039.4071 1051.5449 Red. masses -- 1.4508 1.4357 2.9255 Frc consts -- 0.9013 0.9139 1.9059 IR Inten -- 8.6172 12.8826 0.8971 Atom AN X Y Z X Y Z X Y Z 1 16 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 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 7 15 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.02 8 6 -0.00 -0.01 0.05 -0.10 -0.01 -0.05 0.01 0.00 0.01 9 6 0.06 0.02 -0.07 0.05 0.01 0.07 -0.00 -0.00 -0.01 10 6 -0.06 -0.02 -0.01 -0.04 -0.01 -0.07 0.00 -0.00 0.00 11 6 0.08 0.02 0.03 -0.06 -0.02 0.05 0.01 0.00 -0.00 12 6 -0.04 0.01 -0.09 0.05 0.01 -0.05 -0.01 0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.02 -0.10 14 6 0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.04 -0.07 15 6 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.05 -0.20 0.12 16 6 -0.01 -0.00 -0.01 0.01 0.00 0.02 0.07 0.01 0.13 17 6 0.00 -0.00 0.00 0.00 0.01 -0.00 0.10 0.22 -0.02 18 6 -0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.04 -0.05 -0.04 19 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 20 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 22 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.02 24 6 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 25 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 0.02 26 6 0.00 0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 27 6 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.04 0.00 0.02 28 6 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.01 29 6 0.00 0.05 0.00 0.00 0.01 -0.00 -0.02 -0.00 -0.04 30 6 -0.00 -0.04 0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 31 1 -0.14 -0.05 0.51 -0.09 -0.01 -0.12 0.00 0.00 0.03 32 1 0.12 0.04 -0.04 0.57 0.15 0.45 -0.05 -0.02 -0.04 33 1 -0.32 -0.14 0.19 0.08 0.01 -0.17 -0.02 -0.00 0.02 34 1 0.21 0.04 0.41 0.04 -0.04 0.33 0.00 0.01 -0.01 35 1 -0.23 -0.10 -0.10 0.42 0.22 -0.04 -0.03 -0.03 -0.00 36 1 0.04 -0.01 0.01 0.00 -0.01 -0.03 -0.09 0.14 -0.32 37 1 -0.02 0.02 0.01 -0.02 -0.01 0.00 -0.25 -0.41 -0.10 38 1 0.01 -0.01 -0.02 0.01 -0.00 0.02 0.07 0.01 0.16 39 1 -0.01 0.00 0.01 -0.00 0.01 -0.02 0.04 0.36 -0.37 40 1 0.01 -0.01 0.01 -0.01 0.00 -0.02 -0.21 -0.17 -0.20 41 1 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.03 0.03 0.01 42 1 0.00 0.01 -0.01 0.00 0.00 -0.00 0.01 0.02 -0.05 43 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.02 0.01 44 1 0.02 0.01 0.01 0.00 0.00 0.00 -0.02 0.03 0.04 45 1 -0.04 -0.01 -0.03 -0.01 0.00 -0.01 -0.01 0.02 -0.02 46 1 0.01 0.02 0.00 0.00 -0.00 -0.00 -0.05 0.01 0.01 47 1 -0.01 -0.09 -0.00 0.00 -0.01 -0.00 0.02 0.01 0.09 48 1 0.01 0.16 -0.03 0.00 0.02 -0.00 0.03 -0.00 -0.01 49 1 -0.02 -0.27 0.05 -0.00 -0.05 0.01 -0.08 -0.01 -0.03 50 1 0.02 0.29 -0.08 0.01 0.08 -0.02 -0.02 0.02 0.06 51 45 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 88 89 90 A A A Frequencies -- 1052.3468 1052.7981 1077.3388 Red. masses -- 3.0128 3.0962 1.1832 Frc consts -- 1.9658 2.0219 0.8091 IR Inten -- 0.5586 0.1690 1.4555 Atom AN X Y Z X Y Z X Y Z 1 16 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 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 15 0.01 -0.02 -0.01 -0.01 -0.01 0.02 -0.00 0.00 0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.02 0.01 9 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.00 -0.01 10 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.06 0.02 -0.05 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 0.05 12 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 13 6 0.01 0.00 0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 14 6 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 15 6 0.01 0.04 -0.02 -0.01 -0.02 0.01 0.00 0.00 -0.00 16 6 -0.01 -0.00 -0.03 0.01 0.00 0.01 0.00 -0.00 0.00 17 6 -0.02 -0.04 0.01 0.01 0.02 -0.00 0.00 0.00 0.00 18 6 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 19 6 -0.04 0.10 -0.01 -0.03 0.06 -0.01 -0.00 0.00 0.00 20 6 -0.03 0.05 0.02 -0.02 0.03 0.01 0.00 0.00 -0.00 21 6 0.08 -0.04 -0.19 0.05 -0.03 -0.12 0.00 -0.00 -0.00 22 6 0.06 -0.12 0.02 0.04 -0.08 0.02 -0.00 0.00 0.00 23 6 -0.04 -0.05 0.21 -0.02 -0.02 0.12 -0.00 0.00 -0.00 24 6 -0.02 0.05 -0.04 -0.01 0.03 -0.03 0.00 -0.00 -0.00 25 6 -0.04 0.01 0.04 0.08 -0.02 -0.08 -0.00 -0.00 0.00 26 6 -0.04 0.00 -0.00 0.07 -0.01 -0.01 0.00 -0.00 0.00 27 6 0.10 0.00 0.07 -0.18 -0.00 -0.12 -0.00 0.00 -0.00 28 6 0.06 -0.01 -0.04 -0.11 0.02 0.09 0.00 -0.00 0.00 29 6 -0.06 -0.01 -0.11 0.11 0.01 0.19 0.00 -0.00 -0.00 30 6 -0.01 0.00 0.04 0.02 0.00 -0.06 -0.00 0.00 -0.00 31 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.11 -0.03 0.17 32 1 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.35 -0.09 -0.23 33 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.53 0.21 -0.41 34 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.18 0.01 0.49 35 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.01 -0.02 0.07 -0.01 0.01 -0.03 0.01 -0.01 0.00 37 1 0.05 0.08 0.02 -0.03 -0.04 -0.02 -0.00 0.00 0.00 38 1 -0.02 -0.00 -0.03 0.01 -0.01 0.02 -0.00 -0.00 0.00 39 1 0.00 -0.07 0.07 0.00 0.04 -0.03 0.00 -0.00 0.00 40 1 0.02 0.04 0.04 -0.02 -0.03 -0.03 -0.00 0.00 -0.00 41 1 -0.14 0.21 0.09 -0.09 0.14 0.05 -0.00 0.00 -0.00 42 1 0.02 0.21 -0.40 0.02 0.11 -0.24 0.00 -0.00 0.00 43 1 0.07 -0.14 0.02 0.04 -0.09 0.03 -0.00 0.00 0.00 44 1 -0.21 0.20 0.33 -0.15 0.12 0.20 -0.00 0.00 0.00 45 1 -0.07 0.24 -0.17 -0.01 0.13 -0.08 0.00 -0.00 0.00 46 1 -0.16 0.04 0.02 0.28 -0.06 -0.06 0.00 -0.00 -0.00 47 1 0.04 0.02 0.26 -0.09 -0.03 -0.42 -0.00 0.00 -0.00 48 1 0.08 -0.01 -0.04 -0.13 0.00 0.10 0.00 -0.00 0.00 49 1 -0.24 0.00 -0.09 0.43 0.06 0.13 0.01 0.01 -0.00 50 1 -0.06 0.03 0.17 0.09 -0.16 -0.23 -0.00 -0.02 0.00 51 45 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 91 92 93 A A A Frequencies -- 1079.0954 1108.5108 1109.1337 Red. masses -- 1.1924 1.6576 1.6718 Frc consts -- 0.8181 1.2001 1.2117 IR Inten -- 1.5747 14.2830 2.6150 Atom AN X Y Z X Y Z X Y Z 1 16 -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 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 15 -0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 8 6 -0.01 -0.00 0.07 0.00 -0.00 -0.01 -0.00 0.00 -0.00 9 6 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 10 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 -0.01 -0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 12 6 0.08 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 -0.01 0.00 -0.05 -0.07 -0.03 -0.00 -0.01 -0.00 14 6 -0.01 -0.00 0.01 0.06 0.05 0.08 0.00 0.00 0.01 15 6 0.00 0.00 -0.01 -0.00 0.04 -0.05 -0.00 0.00 -0.00 16 6 0.00 -0.00 0.01 -0.03 -0.08 0.01 -0.00 -0.01 0.00 17 6 0.00 0.00 0.00 0.05 0.07 0.04 0.00 0.00 0.00 18 6 0.00 0.01 -0.01 -0.02 0.04 -0.10 -0.01 0.00 -0.01 19 6 -0.00 0.00 0.00 -0.02 0.03 0.01 0.03 -0.03 -0.04 20 6 0.00 0.00 -0.00 -0.00 0.02 -0.02 0.01 -0.05 0.04 21 6 0.00 -0.00 -0.00 0.02 -0.02 -0.01 -0.03 0.04 0.03 22 6 -0.00 0.00 0.00 -0.01 0.01 0.02 0.02 -0.01 -0.05 23 6 0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 -0.02 0.03 24 6 0.00 -0.00 -0.00 0.02 -0.03 -0.00 -0.03 0.06 0.02 25 6 0.00 0.00 0.00 0.01 -0.00 0.00 0.06 0.00 0.03 26 6 0.00 0.00 0.00 0.00 -0.00 -0.01 0.04 -0.02 -0.10 27 6 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.08 0.00 -0.01 28 6 0.00 -0.00 0.00 0.01 0.00 0.01 0.05 0.00 0.06 29 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.06 30 6 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.09 0.01 0.03 31 1 -0.16 -0.10 0.58 0.02 0.01 -0.06 0.00 -0.00 -0.00 32 1 -0.18 -0.04 -0.13 0.03 0.01 0.02 0.00 -0.00 0.00 33 1 -0.07 -0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.12 -0.01 -0.32 0.00 0.00 0.02 0.00 0.00 -0.00 35 1 0.61 0.25 0.01 -0.05 -0.02 -0.00 -0.00 -0.00 -0.00 36 1 0.06 -0.04 0.00 0.15 -0.11 0.50 0.02 -0.01 0.04 37 1 -0.03 0.01 -0.01 -0.13 -0.08 -0.21 -0.01 -0.01 -0.01 38 1 -0.01 -0.04 0.02 -0.18 -0.46 0.13 -0.01 -0.04 0.01 39 1 0.01 -0.00 0.02 0.13 -0.04 0.32 0.01 0.00 0.03 40 1 -0.02 -0.00 -0.03 -0.19 -0.09 -0.28 -0.00 -0.01 -0.03 41 1 -0.00 0.00 -0.00 -0.04 0.06 -0.01 0.11 -0.18 -0.01 42 1 0.00 -0.00 0.00 0.05 -0.11 0.06 -0.07 0.16 -0.06 43 1 -0.00 0.00 0.00 -0.05 0.01 0.14 0.10 -0.01 -0.31 44 1 -0.00 0.00 -0.00 -0.01 0.03 -0.01 0.08 -0.13 -0.01 45 1 0.00 -0.00 0.00 0.03 -0.13 0.07 -0.10 0.25 -0.13 46 1 0.00 -0.00 0.00 0.03 -0.01 -0.02 0.30 -0.07 -0.16 47 1 -0.00 0.00 -0.00 -0.02 0.01 0.04 -0.16 0.05 0.20 48 1 0.00 0.00 0.00 0.04 0.00 0.04 0.32 0.03 0.36 49 1 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.21 -0.04 -0.11 50 1 -0.00 -0.00 -0.00 -0.02 0.03 0.04 -0.20 0.08 0.34 51 45 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 1115.2298 1121.5009 1124.8360 Red. masses -- 1.6990 2.8121 2.6370 Frc consts -- 1.2450 2.0839 1.9658 IR Inten -- 3.4961 60.1133 23.0176 Atom AN X Y Z X Y Z X Y Z 1 16 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 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 15 0.00 -0.01 -0.00 -0.03 0.03 0.02 -0.01 -0.03 0.02 8 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 9 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 0.02 -0.02 -0.02 -0.01 -0.05 0.01 0.01 0.01 14 6 -0.02 -0.02 -0.03 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 15 6 0.01 -0.01 0.03 0.00 -0.01 0.02 -0.00 -0.00 -0.00 16 6 0.01 0.02 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 17 6 -0.01 -0.02 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.00 18 6 0.01 -0.00 0.03 0.01 0.01 0.00 0.00 -0.01 0.01 19 6 -0.05 0.07 0.04 0.07 -0.17 0.04 -0.10 0.24 -0.05 20 6 -0.02 0.07 -0.06 -0.02 0.02 0.02 0.02 -0.04 -0.03 21 6 0.04 -0.06 -0.04 -0.02 0.03 0.00 0.03 -0.05 0.01 22 6 -0.03 0.02 0.06 0.01 -0.04 0.02 -0.02 0.05 -0.04 23 6 0.00 0.02 -0.04 -0.02 0.05 -0.04 0.03 -0.08 0.05 24 6 0.05 -0.08 -0.01 0.02 -0.02 -0.03 -0.03 0.03 0.05 25 6 0.04 -0.00 0.02 0.21 -0.05 -0.20 0.13 -0.03 -0.13 26 6 0.03 -0.01 -0.07 -0.04 0.00 -0.03 -0.03 0.00 -0.01 27 6 -0.05 0.00 -0.00 -0.07 0.01 0.04 -0.04 0.01 0.03 28 6 0.04 0.00 0.03 0.04 -0.01 -0.05 0.02 -0.01 -0.04 29 6 -0.00 -0.00 -0.04 -0.04 0.02 0.07 -0.03 0.01 0.05 30 6 -0.06 0.00 0.02 0.04 0.00 0.05 0.04 -0.00 0.02 31 1 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 33 1 -0.01 -0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 34 1 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 35 1 0.01 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 36 1 -0.05 0.01 -0.13 0.02 -0.04 0.05 -0.01 0.01 -0.04 37 1 0.07 0.05 0.11 0.04 0.02 0.05 -0.01 -0.00 -0.01 38 1 0.06 0.16 -0.05 0.00 0.02 -0.01 0.01 0.02 -0.00 39 1 -0.02 -0.00 -0.05 0.02 -0.01 0.05 -0.01 0.01 -0.04 40 1 0.10 0.07 0.12 0.05 0.05 0.05 -0.00 -0.01 0.00 41 1 -0.12 0.22 -0.00 -0.18 0.22 0.11 0.28 -0.34 -0.17 42 1 0.11 -0.27 0.12 -0.05 0.15 -0.09 0.07 -0.23 0.15 43 1 -0.15 0.02 0.42 -0.02 -0.03 0.13 0.04 0.05 -0.21 44 1 -0.05 0.12 -0.01 -0.14 0.23 0.03 0.23 -0.37 -0.07 45 1 0.10 -0.36 0.18 -0.02 0.10 -0.14 0.00 -0.11 0.18 46 1 0.20 -0.05 -0.10 -0.39 0.03 0.04 -0.29 0.04 0.04 47 1 -0.11 0.03 0.15 -0.16 0.06 0.30 -0.09 0.03 0.18 48 1 0.22 0.02 0.24 0.03 -0.01 -0.07 -0.02 -0.01 -0.09 49 1 0.11 -0.04 -0.07 -0.38 0.04 0.15 -0.27 0.02 0.11 50 1 -0.13 0.11 0.20 -0.05 0.08 0.35 -0.00 0.06 0.17 51 45 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 97 98 99 A A A Frequencies -- 1126.0812 1141.0221 1177.2783 Red. masses -- 2.7554 5.0661 1.0720 Frc consts -- 2.0586 3.8861 0.8754 IR Inten -- 59.8768 1.7519 0.2829 Atom AN X Y Z X Y Z X Y Z 1 16 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 16 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 15 -0.02 0.00 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 0.00 0.00 0.00 0.23 0.05 0.08 -0.00 0.00 0.00 9 6 0.00 0.00 -0.00 0.16 0.06 -0.24 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 -0.15 -0.03 -0.21 0.00 0.00 0.00 11 6 -0.00 0.00 0.00 -0.25 -0.09 0.09 0.00 0.00 -0.00 12 6 -0.01 -0.00 0.00 0.01 -0.02 0.28 -0.00 -0.00 0.00 13 6 0.15 0.04 0.30 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 14 6 0.04 0.06 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 -0.03 0.03 -0.11 0.00 -0.00 0.00 0.01 0.01 0.01 16 6 0.02 -0.01 0.06 -0.00 0.00 -0.00 -0.01 -0.01 0.00 17 6 -0.04 -0.03 -0.06 0.00 0.00 0.00 -0.00 0.00 -0.01 18 6 -0.03 -0.06 -0.01 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 -0.01 20 6 -0.01 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 21 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.03 -0.02 22 6 -0.00 -0.00 0.02 -0.00 0.00 0.00 -0.02 0.00 0.05 23 6 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.02 -0.03 -0.01 24 6 0.01 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 0.03 -0.01 -0.02 -0.01 0.00 0.01 -0.00 -0.00 0.00 26 6 0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.02 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 6 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 29 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 30 6 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 31 1 0.01 0.01 -0.01 0.31 0.01 -0.01 -0.00 0.00 0.00 32 1 0.00 -0.00 -0.01 0.19 0.07 -0.26 -0.00 -0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.01 -0.04 -0.36 0.00 0.00 0.00 34 1 0.01 0.00 0.02 -0.20 -0.12 0.34 0.00 0.00 0.00 35 1 -0.02 -0.02 0.00 -0.10 -0.11 0.32 -0.00 -0.00 0.00 36 1 -0.04 0.20 -0.29 -0.00 -0.00 -0.00 -0.01 0.01 -0.03 37 1 -0.25 -0.16 -0.35 0.01 0.00 0.01 0.06 0.06 0.07 38 1 -0.02 -0.14 0.10 0.00 0.00 -0.00 -0.05 -0.14 0.04 39 1 -0.11 0.08 -0.33 0.00 -0.00 0.01 -0.02 0.04 -0.10 40 1 -0.33 -0.31 -0.30 0.01 0.01 0.01 0.02 0.02 0.02 41 1 -0.06 0.08 0.02 -0.00 0.00 -0.00 0.09 -0.12 -0.06 42 1 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.10 0.35 -0.28 43 1 -0.03 -0.00 0.11 -0.00 0.00 0.00 -0.20 0.01 0.61 44 1 -0.04 0.07 0.01 0.00 -0.00 -0.00 0.26 -0.39 -0.17 45 1 0.02 -0.04 0.01 0.00 -0.00 0.00 -0.03 0.13 -0.10 46 1 -0.01 -0.01 -0.02 0.02 -0.00 -0.00 0.02 -0.00 -0.00 47 1 -0.05 0.02 0.08 0.01 -0.00 -0.02 -0.02 0.01 0.06 48 1 0.04 0.00 0.03 0.01 0.00 0.01 -0.07 -0.01 -0.08 49 1 -0.04 0.00 0.01 0.02 -0.01 -0.01 0.08 -0.01 -0.02 50 1 -0.03 0.03 0.08 -0.00 0.00 -0.01 -0.01 -0.00 0.03 51 45 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 100 101 102 A A A Frequencies -- 1177.7899 1178.1171 1209.3613 Red. masses -- 1.0745 1.0718 1.1395 Frc consts -- 0.8782 0.8765 0.9819 IR Inten -- 0.2427 0.3872 10.9060 Atom AN X Y Z X Y Z X Y Z 1 16 -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 16 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 7 15 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.01 0.01 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 -0.01 0.02 -0.05 15 6 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.03 0.03 0.03 16 6 0.02 0.05 -0.01 -0.00 -0.01 0.00 0.01 0.00 0.01 17 6 0.01 -0.01 0.03 -0.00 0.00 -0.00 0.01 -0.01 0.05 18 6 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.04 -0.03 -0.04 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 23 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 26 6 -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 0.01 -0.01 -0.03 -0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.03 0.00 0.04 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.03 0.00 0.01 -0.00 0.00 0.00 30 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 31 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 33 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 35 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 36 1 0.03 -0.06 0.14 -0.00 0.01 -0.02 -0.11 0.18 -0.44 37 1 -0.28 -0.26 -0.31 0.03 0.03 0.03 0.26 0.24 0.29 38 1 0.23 0.60 -0.18 -0.03 -0.07 0.02 0.00 -0.01 0.01 39 1 0.10 -0.16 0.40 -0.01 0.02 -0.05 0.13 -0.18 0.48 40 1 -0.09 -0.09 -0.09 0.01 0.01 0.01 -0.30 -0.27 -0.32 41 1 0.02 -0.03 -0.01 0.02 -0.02 -0.01 -0.02 0.02 0.01 42 1 -0.03 0.09 -0.07 -0.02 0.06 -0.04 0.01 -0.02 0.02 43 1 -0.05 0.00 0.15 -0.03 0.00 0.08 0.00 -0.00 0.00 44 1 0.07 -0.10 -0.04 0.03 -0.05 -0.02 0.02 -0.03 -0.01 45 1 -0.01 0.03 -0.03 0.00 0.02 -0.01 -0.01 0.03 -0.02 46 1 -0.01 0.00 0.00 -0.15 0.02 0.03 0.03 -0.00 -0.01 47 1 0.01 -0.01 -0.04 0.15 -0.08 -0.45 -0.01 0.01 0.03 48 1 0.03 0.00 0.04 0.43 0.04 0.49 -0.00 -0.00 -0.00 49 1 -0.03 0.00 0.01 -0.48 0.06 0.10 -0.03 0.00 0.01 50 1 0.00 -0.01 -0.01 0.05 -0.05 -0.17 0.01 -0.01 -0.03 51 45 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 103 104 105 A A A Frequencies -- 1213.6141 1217.8376 1279.5488 Red. masses -- 1.1441 1.1433 1.2753 Frc consts -- 0.9928 0.9990 1.2302 IR Inten -- 11.3793 7.1039 0.1514 Atom AN X Y Z X Y Z X Y Z 1 16 -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 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 15 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.07 9 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.06 0.01 0.04 10 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.02 -0.04 11 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.06 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.07 -0.02 -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 6 -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 6 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 6 0.02 -0.04 -0.02 -0.02 0.04 0.02 0.00 -0.00 -0.00 21 6 -0.01 0.03 -0.02 0.01 -0.03 0.02 -0.00 0.00 -0.00 22 6 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 23 6 -0.02 0.02 0.01 0.02 -0.03 -0.01 0.00 -0.00 -0.00 24 6 0.01 -0.03 0.03 -0.01 0.03 -0.03 -0.00 0.00 -0.00 25 6 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 26 6 0.05 -0.00 -0.01 0.04 -0.00 -0.01 0.00 -0.00 0.00 27 6 -0.01 0.01 0.03 -0.01 0.01 0.03 -0.00 0.00 0.00 28 6 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.00 29 6 -0.03 0.00 0.01 -0.03 0.00 0.01 0.00 -0.00 -0.00 30 6 0.01 -0.01 -0.04 0.01 -0.01 -0.04 0.00 0.00 0.00 31 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.12 0.07 -0.43 32 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.34 -0.07 -0.25 33 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.35 -0.12 0.27 34 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.14 0.01 0.40 35 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.43 0.14 -0.00 36 1 0.00 -0.00 0.01 0.01 -0.02 0.04 -0.00 0.00 -0.00 37 1 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 -0.01 -0.01 -0.01 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 -0.01 0.02 -0.04 0.00 -0.00 0.00 40 1 0.01 -0.00 0.00 0.03 0.03 0.03 0.01 0.01 0.01 41 1 0.19 -0.27 -0.11 -0.20 0.28 0.12 0.00 -0.00 -0.00 42 1 -0.08 0.28 -0.21 0.08 -0.27 0.21 0.00 -0.00 0.00 43 1 -0.00 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 44 1 -0.17 0.25 0.11 0.18 -0.27 -0.11 -0.00 0.00 -0.00 45 1 0.08 -0.27 0.21 -0.07 0.29 -0.22 -0.00 0.00 -0.00 46 1 0.36 -0.05 -0.07 0.35 -0.05 -0.07 0.00 -0.00 -0.00 47 1 -0.12 0.06 0.35 -0.11 0.06 0.31 -0.00 0.00 0.00 48 1 -0.01 0.00 -0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 49 1 -0.33 0.04 0.07 -0.32 0.04 0.07 0.00 0.00 -0.00 50 1 0.11 -0.06 -0.33 0.11 -0.09 -0.32 -0.00 -0.00 0.00 51 45 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 -- 1330.2015 1332.1275 1342.1601 Red. masses -- 1.8074 2.0384 1.8061 Frc consts -- 1.8842 2.1312 1.9169 IR Inten -- 11.5385 4.5416 6.7702 Atom AN X Y Z X Y Z X Y Z 1 16 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 16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 15 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 0.07 0.17 -0.06 -0.00 -0.03 0.00 0.03 0.09 -0.03 14 6 -0.02 -0.03 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 15 6 -0.04 -0.05 -0.02 0.01 0.01 0.00 -0.02 -0.03 -0.01 16 6 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 17 6 0.01 -0.04 0.06 -0.00 0.00 -0.01 0.00 -0.02 0.03 18 6 -0.02 -0.04 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 19 6 0.04 0.00 -0.11 0.03 -0.00 -0.08 -0.05 -0.00 0.17 20 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 21 6 0.01 -0.03 0.03 0.00 -0.02 0.02 -0.01 0.05 -0.05 22 6 0.01 -0.00 -0.02 0.00 -0.00 -0.01 -0.01 0.00 0.02 23 6 -0.03 0.03 0.03 -0.02 0.02 0.02 0.04 -0.05 -0.04 24 6 -0.00 -0.01 0.03 -0.01 0.00 0.02 0.01 0.01 -0.04 25 6 -0.01 0.00 -0.02 0.16 0.02 0.17 0.06 0.00 0.06 26 6 0.00 0.00 0.00 -0.05 0.00 -0.02 -0.02 0.00 -0.01 27 6 -0.00 0.00 0.01 0.01 -0.01 -0.09 0.01 -0.01 -0.04 28 6 -0.00 -0.00 -0.00 0.03 0.00 0.03 0.01 0.00 0.02 29 6 0.01 -0.00 -0.00 -0.09 0.01 0.01 -0.04 0.00 0.00 30 6 0.00 0.00 0.01 -0.01 -0.01 -0.07 0.00 -0.00 -0.03 31 1 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.01 32 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 33 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.01 34 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 35 1 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 36 1 0.10 -0.22 0.47 -0.01 0.03 -0.07 0.07 -0.14 0.30 37 1 0.18 0.15 0.22 -0.03 -0.02 -0.03 0.12 0.10 0.15 38 1 0.03 0.09 -0.02 -0.00 -0.01 0.00 0.04 0.09 -0.03 39 1 -0.07 0.08 -0.25 0.01 -0.01 0.03 -0.05 0.06 -0.17 40 1 -0.29 -0.29 -0.29 0.05 0.04 0.04 -0.18 -0.18 -0.19 41 1 -0.15 0.20 0.11 -0.13 0.17 0.09 0.23 -0.32 -0.17 42 1 -0.04 0.12 -0.08 -0.03 0.09 -0.06 0.06 -0.19 0.14 43 1 0.01 -0.00 -0.03 0.01 -0.00 -0.04 -0.03 0.00 0.08 44 1 0.08 -0.13 -0.04 0.07 -0.12 -0.04 -0.14 0.22 0.07 45 1 0.05 -0.21 0.18 0.04 -0.16 0.15 -0.08 0.34 -0.29 46 1 0.04 -0.00 -0.01 -0.54 0.06 0.07 -0.18 0.02 0.03 47 1 0.01 -0.01 -0.03 -0.13 0.05 0.28 -0.05 0.02 0.11 48 1 -0.00 -0.00 -0.01 0.04 0.01 0.05 0.02 0.00 0.02 49 1 -0.02 -0.00 0.01 0.27 -0.02 -0.07 0.10 -0.01 -0.03 50 1 -0.01 0.02 0.05 0.13 -0.10 -0.49 0.05 -0.06 -0.17 51 45 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 109 110 111 A A A Frequencies -- 1365.8919 1366.6755 1368.8783 Red. masses -- 3.0453 2.8632 2.9525 Frc consts -- 3.3475 3.1508 3.2596 IR Inten -- 0.1164 1.0977 0.7594 Atom AN X Y Z X Y Z X Y Z 1 16 -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 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 15 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 9 6 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.00 12 6 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.03 -0.08 0.03 0.03 0.08 -0.03 0.01 0.04 -0.01 14 6 -0.03 0.05 -0.14 0.03 -0.05 0.13 0.01 -0.02 0.05 15 6 0.06 0.05 0.06 -0.06 -0.05 -0.06 -0.02 -0.02 -0.02 16 6 -0.05 -0.13 0.04 0.05 0.12 -0.04 0.02 0.05 -0.01 17 6 -0.03 0.03 -0.09 0.03 -0.03 0.09 0.01 -0.01 0.04 18 6 0.09 0.07 0.10 -0.08 -0.07 -0.10 -0.03 -0.03 -0.04 19 6 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.02 -0.01 0.09 20 6 0.03 -0.04 -0.01 -0.01 0.01 0.00 0.10 -0.16 -0.06 21 6 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.03 0.10 -0.07 22 6 -0.02 0.00 0.05 0.00 0.00 -0.01 -0.06 0.00 0.19 23 6 0.01 -0.02 -0.01 -0.00 0.00 -0.00 0.06 -0.10 -0.04 24 6 -0.01 0.04 -0.03 0.00 -0.01 0.01 -0.04 0.16 -0.12 25 6 -0.04 -0.00 -0.04 -0.03 -0.00 -0.03 0.00 -0.00 0.00 26 6 0.14 -0.02 -0.03 0.14 -0.02 -0.03 -0.02 0.00 0.01 27 6 -0.03 0.01 0.08 -0.03 0.01 0.07 0.00 -0.00 -0.01 28 6 -0.09 -0.01 -0.11 -0.09 -0.01 -0.11 0.02 0.00 0.02 29 6 0.08 -0.01 -0.02 0.07 -0.01 -0.03 -0.01 0.00 0.00 30 6 -0.06 0.02 0.13 -0.06 0.03 0.13 0.01 -0.00 -0.02 31 1 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.00 0.00 32 1 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 33 1 -0.01 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 34 1 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 35 1 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 36 1 0.06 -0.11 0.27 -0.06 0.09 -0.24 -0.02 0.03 -0.07 37 1 0.06 0.06 0.07 -0.05 -0.05 -0.05 -0.01 -0.01 -0.01 38 1 0.08 0.22 -0.07 -0.07 -0.20 0.07 -0.03 -0.07 0.02 39 1 -0.03 0.03 -0.11 0.03 -0.03 0.08 0.01 -0.01 0.03 40 1 -0.21 -0.20 -0.21 0.18 0.17 0.18 0.05 0.05 0.06 41 1 -0.10 0.14 0.07 0.05 -0.07 -0.03 -0.30 0.43 0.20 42 1 -0.02 0.05 -0.04 0.01 -0.03 0.02 -0.05 0.16 -0.11 43 1 0.03 -0.00 -0.10 -0.01 0.00 0.04 0.11 -0.00 -0.33 44 1 0.04 -0.06 -0.02 -0.03 0.04 0.01 0.10 -0.15 -0.06 45 1 0.04 -0.13 0.11 -0.01 0.08 -0.06 0.10 -0.41 0.31 46 1 -0.39 0.05 0.07 -0.46 0.06 0.09 0.08 -0.01 -0.01 47 1 -0.05 0.03 0.14 -0.06 0.03 0.17 0.01 -0.01 -0.04 48 1 0.17 0.01 0.19 0.19 0.02 0.21 -0.03 -0.00 -0.03 49 1 0.15 -0.02 -0.04 0.18 -0.03 -0.05 -0.03 0.00 0.01 50 1 0.11 -0.07 -0.37 0.13 -0.09 -0.43 -0.03 0.03 0.09 51 45 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 112 113 114 A A A Frequencies -- 1388.5242 1394.4424 1452.8870 Red. masses -- 4.9936 5.1093 2.4902 Frc consts -- 5.6724 5.8535 3.0970 IR Inten -- 4.4499 3.7286 14.1168 Atom AN X Y Z X Y Z X Y Z 1 16 -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 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 15 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 8 6 -0.07 0.02 -0.28 -0.19 -0.05 0.13 -0.08 -0.04 0.20 9 6 0.31 0.07 0.23 0.04 -0.00 -0.10 0.12 0.03 -0.08 10 6 -0.25 -0.09 0.06 -0.00 -0.00 0.21 -0.16 -0.05 0.05 11 6 0.07 0.05 -0.13 -0.17 -0.03 -0.30 0.10 0.02 0.09 12 6 -0.02 -0.04 0.14 0.36 0.09 0.03 -0.01 0.01 -0.12 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 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 17 6 -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 -0.01 -0.01 -0.01 -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 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 6 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 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 26 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 27 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.01 28 6 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 29 6 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 30 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 31 1 -0.22 -0.11 0.24 -0.12 -0.06 -0.16 0.13 0.08 -0.56 32 1 -0.51 -0.10 -0.36 0.05 0.08 -0.08 -0.06 0.02 -0.24 33 1 0.10 0.06 -0.23 0.12 -0.00 0.14 0.32 0.12 -0.35 34 1 0.14 0.00 -0.00 0.08 -0.01 0.46 -0.07 0.01 -0.44 35 1 -0.09 0.01 0.16 -0.53 -0.17 0.04 0.10 0.04 -0.15 36 1 0.01 -0.01 0.03 -0.01 0.02 -0.03 -0.00 0.00 -0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 39 1 -0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 40 1 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 41 1 0.01 -0.01 -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 0.01 -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 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 46 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 0.01 47 1 -0.00 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.03 48 1 0.01 0.00 0.01 0.01 0.00 0.01 0.03 0.00 0.03 49 1 0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.03 -0.00 -0.00 50 1 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.01 0.00 0.01 51 45 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 115 116 117 A A A Frequencies -- 1463.0528 1464.0495 1467.7092 Red. masses -- 2.1029 2.1111 2.5307 Frc consts -- 2.6520 2.6661 3.2119 IR Inten -- 26.1394 34.3677 41.0639 Atom AN X Y Z X Y Z X Y Z 1 16 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 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 15 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 6 -0.01 -0.00 0.01 0.01 0.00 0.00 0.09 0.02 0.01 9 6 0.01 0.00 0.01 -0.00 -0.00 -0.02 -0.06 -0.01 -0.10 10 6 -0.00 -0.00 -0.01 -0.01 -0.01 0.03 -0.06 -0.03 0.16 11 6 -0.00 -0.00 0.01 0.01 0.01 -0.02 0.06 0.04 -0.16 12 6 0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.14 -0.05 0.05 13 6 0.01 0.02 -0.01 -0.03 -0.09 0.02 -0.02 -0.03 0.01 14 6 -0.01 -0.01 -0.01 0.04 0.04 0.04 0.02 0.01 0.02 15 6 0.01 0.00 0.03 -0.05 -0.02 -0.09 -0.02 -0.00 -0.03 16 6 0.01 0.02 -0.01 -0.02 -0.06 0.02 -0.01 -0.03 0.01 17 6 -0.01 0.00 -0.03 0.04 -0.00 0.10 0.02 -0.00 0.04 18 6 -0.00 -0.01 0.01 -0.00 0.04 -0.05 0.00 0.02 -0.02 19 6 0.03 -0.01 -0.09 -0.02 0.00 0.05 0.02 -0.00 -0.06 20 6 0.01 -0.04 0.05 -0.00 0.03 -0.03 0.00 -0.03 0.03 21 6 -0.04 0.10 -0.03 0.02 -0.06 0.02 -0.03 0.06 -0.02 22 6 0.02 -0.00 -0.06 -0.01 0.00 0.04 0.01 -0.00 -0.04 23 6 0.05 -0.09 0.01 -0.03 0.06 -0.01 0.03 -0.06 0.01 24 6 -0.04 0.05 0.03 0.02 -0.03 -0.02 -0.02 0.03 0.02 25 6 0.06 0.01 0.07 0.05 0.01 0.06 -0.02 -0.00 -0.03 26 6 0.02 -0.01 -0.07 0.02 -0.01 -0.06 -0.01 0.00 0.02 27 6 -0.08 0.02 0.08 -0.07 0.02 0.06 0.03 -0.01 -0.03 28 6 0.04 0.00 0.05 0.04 0.00 0.04 -0.02 -0.00 -0.02 29 6 0.09 -0.02 -0.06 0.08 -0.01 -0.05 -0.03 0.01 0.02 30 6 -0.07 0.00 -0.00 -0.06 0.00 -0.00 0.02 -0.00 0.00 31 1 -0.00 0.00 -0.02 0.02 0.01 -0.01 0.10 0.02 0.04 32 1 -0.03 -0.01 -0.03 0.05 0.01 0.02 0.34 0.09 0.18 33 1 -0.01 -0.00 -0.01 0.06 0.02 -0.02 0.32 0.10 -0.10 34 1 -0.02 -0.00 -0.03 0.03 0.01 0.02 0.22 0.03 0.23 35 1 -0.03 -0.01 -0.01 0.06 0.02 0.01 0.42 0.13 0.06 36 1 -0.00 -0.03 0.02 0.01 0.10 -0.09 0.01 0.04 -0.04 37 1 -0.05 -0.06 -0.04 0.18 0.20 0.15 0.06 0.07 0.05 38 1 -0.04 -0.11 0.04 0.15 0.39 -0.13 0.06 0.15 -0.05 39 1 0.01 -0.05 0.08 -0.05 0.16 -0.29 -0.02 0.06 -0.11 40 1 -0.00 -0.02 0.01 0.03 0.08 -0.02 0.01 0.03 -0.01 41 1 -0.04 0.01 0.09 0.02 -0.01 -0.06 -0.03 0.01 0.06 42 1 0.05 -0.23 0.24 -0.03 0.14 -0.14 0.03 -0.14 0.14 43 1 -0.13 0.00 0.41 0.08 -0.00 -0.24 -0.08 0.00 0.26 44 1 -0.16 0.20 0.15 0.09 -0.12 -0.09 -0.09 0.12 0.09 45 1 -0.01 -0.05 0.12 0.00 0.03 -0.08 -0.00 -0.04 0.08 46 1 -0.13 0.01 -0.05 -0.12 0.00 -0.04 0.06 -0.00 0.01 47 1 0.04 -0.05 -0.31 0.03 -0.04 -0.25 -0.01 0.02 0.10 48 1 -0.30 -0.03 -0.33 -0.25 -0.02 -0.28 0.10 0.01 0.11 49 1 -0.34 0.03 0.02 -0.29 0.02 0.01 0.11 -0.01 -0.01 50 1 -0.05 -0.01 -0.09 -0.05 -0.01 -0.07 0.02 0.01 0.03 51 45 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 118 119 120 A A A Frequencies -- 1469.8113 1516.2356 1517.1833 Red. masses -- 2.2559 2.0319 1.9832 Frc consts -- 2.8714 2.7522 2.6896 IR Inten -- 15.5400 5.5823 13.5372 Atom AN X Y Z X Y Z X Y Z 1 16 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 16 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 15 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.04 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 0.03 0.00 0.05 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 6 0.04 0.02 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.03 -0.02 0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.07 0.02 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 -0.04 -0.09 0.02 0.05 0.00 0.10 0.01 0.00 0.02 14 6 0.04 0.04 0.05 -0.00 0.08 -0.09 -0.00 0.02 -0.02 15 6 -0.05 -0.01 -0.09 -0.07 -0.09 -0.06 -0.02 -0.02 -0.01 16 6 -0.03 -0.07 0.02 0.03 -0.01 0.09 0.01 -0.00 0.02 17 6 0.04 0.00 0.10 0.00 0.09 -0.10 -0.00 0.02 -0.03 18 6 -0.00 0.04 -0.05 -0.07 -0.09 -0.05 -0.02 -0.02 -0.01 19 6 0.02 -0.00 -0.07 0.00 -0.01 -0.00 -0.02 0.04 -0.01 20 6 0.00 -0.03 0.04 -0.00 0.01 0.00 0.03 -0.04 -0.03 21 6 -0.03 0.07 -0.02 -0.00 0.00 -0.01 -0.00 -0.03 0.05 22 6 0.02 -0.00 -0.05 0.00 -0.01 -0.00 -0.01 0.03 -0.01 23 6 0.03 -0.07 0.01 -0.00 0.01 0.01 0.03 -0.04 -0.03 24 6 -0.03 0.04 0.02 -0.00 0.00 -0.01 0.00 -0.03 0.04 25 6 -0.03 -0.00 -0.04 0.02 -0.00 -0.02 -0.08 0.02 0.06 26 6 -0.01 0.01 0.03 -0.03 0.00 -0.00 0.11 -0.01 0.02 27 6 0.04 -0.01 -0.03 0.00 0.00 0.03 0.00 -0.02 -0.11 28 6 -0.02 -0.00 -0.03 0.02 -0.00 -0.01 -0.07 0.01 0.04 29 6 -0.04 0.01 0.03 -0.03 0.00 -0.01 0.11 -0.00 0.02 30 6 0.03 -0.00 0.00 -0.00 0.01 0.03 0.01 -0.02 -0.12 31 1 -0.06 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 32 1 -0.17 -0.04 -0.08 0.00 0.00 0.00 0.00 -0.00 0.00 33 1 -0.17 -0.05 0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 -0.12 -0.02 -0.11 0.00 0.00 0.00 0.00 -0.00 0.00 35 1 -0.22 -0.07 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.11 -0.12 0.13 -0.10 0.40 0.03 -0.03 0.10 37 1 0.17 0.19 0.13 0.25 0.21 0.31 0.06 0.05 0.08 38 1 0.15 0.39 -0.13 0.07 0.07 0.08 0.02 0.02 0.02 39 1 -0.04 0.16 -0.28 0.13 -0.09 0.39 0.03 -0.02 0.10 40 1 0.04 0.09 -0.01 0.29 0.24 0.35 0.07 0.06 0.09 41 1 -0.03 0.02 0.07 0.02 -0.03 -0.01 -0.12 0.19 0.06 42 1 0.03 -0.16 0.17 0.01 -0.02 0.01 -0.05 0.14 -0.08 43 1 -0.10 0.00 0.30 0.00 -0.01 0.00 -0.03 0.04 0.02 44 1 -0.11 0.13 0.11 0.01 -0.02 -0.01 -0.10 0.16 0.05 45 1 -0.00 -0.06 0.10 0.01 -0.03 0.02 -0.06 0.16 -0.10 46 1 0.08 -0.00 0.02 0.11 -0.02 -0.04 -0.39 0.06 0.13 47 1 -0.02 0.02 0.14 0.05 -0.02 -0.10 -0.17 0.07 0.36 48 1 0.14 0.01 0.16 0.02 -0.00 -0.02 -0.04 0.02 0.10 49 1 0.15 -0.01 -0.00 0.10 -0.01 -0.03 -0.35 0.04 0.13 50 1 0.02 0.01 0.05 0.05 -0.02 -0.11 -0.18 0.08 0.42 51 45 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 121 122 123 A A A Frequencies -- 1519.1704 1615.7753 1617.4767 Red. masses -- 1.9817 5.2705 5.2770 Frc consts -- 2.6947 8.1070 8.1342 IR Inten -- 4.6422 3.4177 1.4103 Atom AN X Y Z X Y Z X Y Z 1 16 -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 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 15 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 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 -0.01 0.00 0.04 0.12 -0.05 14 6 0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.08 0.09 15 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.05 0.11 -0.01 16 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.07 -0.19 0.06 17 6 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.02 0.09 -0.06 18 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.05 -0.08 -0.02 19 6 -0.04 0.09 -0.02 -0.03 -0.00 0.11 0.05 0.01 -0.17 20 6 0.06 -0.07 -0.07 0.04 -0.04 -0.07 -0.07 0.07 0.10 21 6 0.00 -0.06 0.10 -0.02 -0.03 0.10 0.03 0.04 -0.15 22 6 -0.03 0.07 -0.02 0.06 -0.00 -0.18 -0.09 0.00 0.27 23 6 0.06 -0.08 -0.07 -0.04 0.02 0.09 0.07 -0.04 -0.14 24 6 0.00 -0.06 0.10 0.00 0.05 -0.09 -0.01 -0.07 0.14 25 6 0.04 -0.01 -0.03 -0.16 -0.01 -0.14 -0.08 -0.00 -0.07 26 6 -0.05 0.00 -0.01 0.20 -0.01 0.04 0.10 -0.01 0.02 27 6 -0.00 0.01 0.05 -0.10 -0.01 -0.15 -0.05 -0.01 -0.08 28 6 0.03 -0.01 -0.02 0.23 0.02 0.24 0.11 0.01 0.12 29 6 -0.05 0.00 -0.01 -0.18 0.00 -0.08 -0.08 -0.00 -0.04 30 6 -0.00 0.01 0.05 0.05 0.02 0.14 0.02 0.01 0.07 31 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -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 1 -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 1 -0.01 0.01 -0.02 0.00 0.00 0.01 -0.07 0.02 -0.18 37 1 -0.01 -0.01 -0.02 0.01 0.01 0.02 -0.04 0.03 -0.12 38 1 0.00 0.01 -0.01 -0.01 -0.02 0.01 0.10 0.26 -0.09 39 1 -0.01 0.01 -0.02 -0.00 -0.01 0.01 0.06 0.05 0.08 40 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.08 0.04 0.13 41 1 -0.25 0.39 0.12 -0.07 0.13 0.01 0.11 -0.20 -0.01 42 1 -0.11 0.32 -0.18 -0.05 0.09 0.02 0.08 -0.13 -0.04 43 1 -0.05 0.09 0.02 -0.08 0.00 0.25 0.12 -0.00 -0.37 44 1 -0.21 0.34 0.10 0.03 -0.09 0.05 -0.05 0.14 -0.08 45 1 -0.11 0.36 -0.21 0.06 -0.15 0.07 -0.08 0.23 -0.09 46 1 0.18 -0.03 -0.06 -0.31 0.05 0.15 -0.15 0.03 0.07 47 1 0.08 -0.03 -0.17 -0.19 0.02 0.04 -0.09 0.01 0.03 48 1 0.02 -0.01 -0.05 -0.30 -0.03 -0.36 -0.15 -0.01 -0.17 49 1 0.17 -0.02 -0.06 0.12 -0.03 -0.16 0.05 -0.01 -0.08 50 1 0.09 -0.05 -0.20 0.15 -0.03 -0.16 0.08 -0.02 -0.08 51 45 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 124 125 126 A A A Frequencies -- 1620.9484 1632.0628 1633.9899 Red. masses -- 5.4835 5.5563 5.5667 Frc consts -- 8.4887 8.7198 8.7568 IR Inten -- 4.9766 0.7193 0.8361 Atom AN X Y Z X Y Z X Y Z 1 16 -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 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 15 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 -0.07 -0.20 0.07 0.00 -0.00 0.01 0.03 0.00 0.06 14 6 0.01 0.13 -0.12 -0.01 0.01 -0.03 -0.04 0.02 -0.11 15 6 -0.10 -0.18 -0.01 0.01 0.01 0.02 0.07 0.05 0.10 16 6 0.12 0.29 -0.08 -0.00 0.00 -0.01 -0.03 -0.01 -0.06 17 6 -0.04 -0.14 0.07 0.01 -0.01 0.03 0.05 -0.02 0.12 18 6 0.09 0.14 0.05 -0.01 -0.01 -0.02 -0.07 -0.04 -0.10 19 6 0.04 0.00 -0.13 -0.05 0.11 -0.03 0.04 -0.08 0.01 20 6 -0.05 0.05 0.07 0.12 -0.21 -0.02 -0.08 0.15 0.01 21 6 0.02 0.02 -0.10 -0.08 0.22 -0.10 0.06 -0.15 0.06 22 6 -0.06 0.01 0.18 0.05 -0.11 0.02 -0.04 0.08 -0.00 23 6 0.05 -0.04 -0.10 -0.12 0.21 0.03 0.08 -0.15 -0.02 24 6 -0.01 -0.04 0.09 0.08 -0.21 0.09 -0.05 0.14 -0.06 25 6 -0.05 -0.00 -0.04 -0.06 0.01 0.06 -0.07 0.02 0.08 26 6 0.05 -0.00 0.01 0.13 -0.02 -0.07 0.17 -0.03 -0.10 27 6 -0.03 -0.00 -0.04 -0.09 0.03 0.16 -0.11 0.04 0.20 28 6 0.06 0.00 0.06 0.05 -0.02 -0.08 0.06 -0.02 -0.10 29 6 -0.05 0.00 -0.02 -0.15 0.02 0.09 -0.19 0.03 0.11 30 6 0.01 0.00 0.04 0.10 -0.03 -0.15 0.12 -0.04 -0.19 31 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 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 1 -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 1 0.11 -0.01 0.26 0.00 -0.02 0.03 0.01 -0.08 0.12 37 1 0.09 -0.01 0.21 -0.02 -0.02 -0.01 -0.08 -0.10 -0.07 38 1 -0.14 -0.40 0.14 -0.01 -0.01 -0.01 -0.03 0.01 -0.07 39 1 -0.09 -0.09 -0.10 -0.00 0.02 -0.03 -0.01 0.09 -0.13 40 1 -0.13 -0.07 -0.20 0.01 0.02 0.01 0.09 0.11 0.07 41 1 0.07 -0.13 -0.01 -0.16 0.20 0.17 0.12 -0.15 -0.12 42 1 0.05 -0.08 -0.03 0.03 -0.20 0.23 -0.02 0.13 -0.16 43 1 0.08 0.00 -0.24 0.06 -0.13 0.03 -0.04 0.08 -0.03 44 1 -0.05 0.11 -0.04 0.16 -0.20 -0.16 -0.11 0.14 0.10 45 1 -0.06 0.15 -0.05 -0.03 0.19 -0.22 0.02 -0.12 0.14 46 1 -0.07 0.01 0.04 -0.18 0.02 -0.01 -0.22 0.02 -0.02 47 1 -0.05 0.01 0.01 0.04 -0.03 -0.21 0.05 -0.04 -0.26 48 1 -0.08 -0.01 -0.09 0.10 -0.01 -0.04 0.13 -0.02 -0.04 49 1 0.04 -0.01 -0.04 0.22 -0.01 0.02 0.27 -0.01 0.02 50 1 0.04 -0.01 -0.04 -0.02 0.04 0.23 -0.03 0.05 0.29 51 45 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 1634.7389 3156.6567 3157.1794 Red. masses -- 5.6585 1.0855 1.0853 Frc consts -- 8.9094 6.3729 6.3739 IR Inten -- 2.4786 3.5520 0.4057 Atom AN X Y Z X Y Z X Y Z 1 16 -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 16 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 15 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.06 -0.01 0.14 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.09 0.04 -0.25 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.14 0.09 0.21 -0.00 -0.01 0.01 0.00 0.00 -0.00 16 6 -0.06 -0.01 -0.13 -0.01 -0.00 -0.02 0.00 0.00 0.00 17 6 0.10 -0.04 0.27 0.02 0.03 0.01 -0.00 -0.00 -0.00 18 6 -0.14 -0.08 -0.22 -0.01 -0.05 0.05 0.00 0.00 -0.00 19 6 -0.01 0.03 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 20 6 0.03 -0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 -0.02 0.05 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 0.01 -0.03 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 23 6 -0.03 0.05 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 0.02 -0.05 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.03 -0.01 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.08 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.01 27 6 0.05 -0.02 -0.12 -0.00 0.00 -0.00 -0.02 0.00 -0.01 28 6 -0.02 0.01 0.07 0.00 -0.00 -0.00 0.02 -0.00 -0.02 29 6 0.09 -0.02 -0.06 0.00 0.00 0.00 0.01 0.01 0.04 30 6 -0.06 0.02 0.11 -0.00 -0.00 -0.00 -0.06 -0.00 -0.02 31 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 -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 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 36 1 0.04 -0.17 0.27 -0.02 -0.03 -0.01 0.00 0.00 0.00 37 1 -0.18 -0.22 -0.14 0.01 0.11 -0.10 -0.00 -0.00 0.00 38 1 -0.07 -0.01 -0.14 0.13 0.03 0.25 -0.00 -0.00 -0.01 39 1 -0.04 0.19 -0.29 -0.24 -0.38 -0.09 0.01 0.01 0.00 40 1 0.19 0.24 0.14 0.06 0.60 -0.56 -0.00 -0.01 0.01 41 1 -0.03 0.04 0.04 -0.00 -0.00 0.00 -0.00 -0.01 0.01 42 1 0.01 -0.05 0.05 -0.00 0.00 0.00 0.01 -0.01 -0.02 43 1 0.02 -0.03 0.00 0.00 -0.00 0.00 -0.01 0.03 -0.00 44 1 0.03 -0.04 -0.04 0.00 0.00 -0.00 -0.00 -0.02 0.04 45 1 -0.01 0.04 -0.05 0.00 -0.00 -0.00 0.02 -0.02 -0.03 46 1 0.10 -0.01 0.02 -0.00 -0.00 -0.01 -0.02 -0.01 -0.08 47 1 -0.04 0.02 0.15 0.01 -0.00 0.00 0.23 -0.01 0.08 48 1 -0.09 0.01 0.01 -0.01 0.00 0.01 -0.26 0.05 0.23 49 1 -0.14 0.01 -0.02 -0.00 -0.00 -0.01 -0.10 -0.07 -0.47 50 1 0.03 -0.03 -0.17 0.02 0.00 0.01 0.71 0.01 0.24 51 45 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3160.0910 3165.7851 3167.5548 Red. masses -- 1.0835 1.0869 1.0870 Frc consts -- 6.3747 6.4179 6.4260 IR Inten -- 0.2074 1.9671 2.2535 Atom AN X Y Z X Y Z X Y Z 1 16 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 16 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 15 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 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 0.01 0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.03 16 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.05 17 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 18 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.03 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 20 6 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.02 0.02 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 6 0.02 -0.05 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 0.00 0.02 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 -0.05 0.00 -0.02 0.00 -0.00 0.00 28 6 -0.00 0.00 0.00 0.03 -0.01 -0.03 0.00 -0.00 -0.00 29 6 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.04 0.00 0.01 0.00 0.00 0.00 31 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 1 -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 1 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 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.08 -0.02 37 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.38 -0.36 38 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.31 0.07 0.60 39 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.18 -0.04 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.33 0.31 41 1 -0.02 -0.14 0.28 -0.00 -0.01 0.02 0.00 0.01 -0.01 42 1 0.26 -0.25 -0.41 0.02 -0.02 -0.03 -0.00 0.00 0.00 43 1 -0.26 0.54 -0.09 -0.01 0.01 -0.00 -0.00 0.01 -0.00 44 1 -0.03 -0.20 0.41 0.00 0.01 -0.02 -0.00 -0.00 0.01 45 1 0.05 -0.05 -0.08 -0.02 0.02 0.03 0.00 -0.00 -0.00 46 1 0.00 0.00 0.01 -0.04 -0.02 -0.18 0.00 0.00 0.01 47 1 -0.03 0.00 -0.01 0.59 -0.02 0.20 -0.00 0.00 -0.00 48 1 0.03 -0.01 -0.02 -0.40 0.08 0.35 -0.00 0.00 0.00 49 1 0.01 0.01 0.04 -0.02 -0.01 -0.08 -0.00 -0.00 -0.00 50 1 -0.03 0.00 -0.01 -0.49 -0.01 -0.17 -0.00 -0.00 -0.00 51 45 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3170.5996 3176.7131 3180.0684 Red. masses -- 1.0875 1.0918 1.0925 Frc consts -- 6.4412 6.4918 6.5095 IR Inten -- 8.2161 17.6240 10.6184 Atom AN X Y Z X Y Z X Y Z 1 16 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 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 15 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 12 6 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 0.01 -0.00 15 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.04 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 17 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.04 -0.01 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.02 19 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 -0.00 -0.02 0.04 0.00 0.00 -0.00 0.00 0.01 -0.02 21 6 0.02 -0.02 -0.03 0.00 -0.00 -0.00 0.01 -0.01 -0.01 22 6 0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.01 0.02 -0.00 23 6 0.00 0.02 -0.05 0.00 0.00 -0.00 0.00 0.01 -0.02 24 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 25 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 26 6 0.00 0.00 0.00 0.01 0.00 0.02 -0.00 0.00 0.00 27 6 -0.00 0.00 -0.00 -0.05 0.00 -0.02 0.00 -0.00 0.00 28 6 0.00 -0.00 -0.00 -0.02 0.00 0.02 0.00 -0.00 -0.00 29 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.05 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 32 1 -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 1 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 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.10 -0.02 37 1 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.05 0.43 -0.41 38 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.06 -0.02 -0.11 39 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.31 0.48 0.11 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.18 -0.17 41 1 0.04 0.23 -0.49 -0.00 -0.02 0.03 -0.02 -0.13 0.27 42 1 -0.23 0.22 0.37 -0.00 0.00 0.01 -0.07 0.06 0.10 43 1 -0.10 0.21 -0.04 0.02 -0.03 0.01 0.09 -0.19 0.03 44 1 -0.04 -0.27 0.56 -0.00 -0.01 0.01 -0.02 -0.10 0.20 45 1 0.07 -0.06 -0.11 0.01 -0.01 -0.02 0.04 -0.03 -0.06 46 1 -0.00 -0.00 -0.00 -0.06 -0.03 -0.25 0.00 -0.00 -0.00 47 1 0.03 -0.00 0.01 0.53 -0.02 0.19 -0.02 0.00 -0.01 48 1 -0.01 0.00 0.01 0.23 -0.05 -0.21 -0.01 0.00 0.01 49 1 0.00 0.00 0.02 0.13 0.09 0.61 -0.00 -0.00 -0.02 50 1 -0.03 0.00 -0.01 0.32 0.00 0.11 -0.02 0.00 -0.01 51 45 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 136 137 138 A A A Frequencies -- 3180.3114 3188.5699 3189.8489 Red. masses -- 1.0928 1.0961 1.0979 Frc consts -- 6.5122 6.5661 6.5821 IR Inten -- 49.6452 29.2841 39.0105 Atom AN X Y Z X Y Z X Y Z 1 16 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 16 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 15 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 -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 6 0.00 0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 0.02 -0.05 -0.00 -0.00 0.00 0.00 0.02 -0.03 21 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.03 -0.02 -0.04 22 6 -0.02 0.03 -0.00 -0.00 0.00 -0.00 0.02 -0.05 0.01 23 6 0.00 0.02 -0.03 0.00 0.00 -0.00 -0.00 -0.01 0.02 24 6 -0.01 0.00 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 25 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.03 -0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 0.02 -0.00 0.01 0.00 -0.00 0.00 28 6 0.00 -0.00 -0.00 0.04 -0.01 -0.04 0.00 -0.00 -0.00 29 6 0.00 0.00 0.00 -0.01 -0.01 -0.05 -0.00 -0.00 -0.00 30 6 0.00 0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 31 1 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 32 1 -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 1 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 1 0.03 0.05 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 1 -0.02 -0.23 0.21 0.00 0.00 -0.00 0.00 0.00 -0.00 38 1 0.03 0.01 0.06 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 39 1 -0.16 -0.25 -0.06 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 40 1 -0.01 -0.10 0.09 0.00 0.00 -0.00 -0.00 -0.01 0.00 41 1 -0.04 -0.25 0.52 0.00 0.01 -0.03 -0.02 -0.18 0.38 42 1 -0.12 0.11 0.18 0.02 -0.02 -0.03 -0.29 0.27 0.46 43 1 0.18 -0.38 0.06 0.02 -0.03 0.01 -0.24 0.51 -0.09 44 1 -0.03 -0.19 0.39 -0.00 -0.00 0.01 0.02 0.12 -0.25 45 1 0.07 -0.07 -0.11 0.02 -0.02 -0.03 -0.08 0.08 0.13 46 1 0.00 0.00 0.01 0.09 0.05 0.39 0.00 0.00 0.01 47 1 -0.02 0.00 -0.01 -0.19 0.01 -0.07 -0.02 0.00 -0.01 48 1 -0.02 0.00 0.02 -0.48 0.10 0.42 -0.03 0.01 0.03 49 1 -0.00 -0.00 -0.02 0.12 0.08 0.56 0.01 0.01 0.04 50 1 -0.03 0.00 -0.01 0.17 0.00 0.06 0.03 -0.00 0.01 51 45 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 139 140 141 A A A Frequencies -- 3191.0927 3197.2983 3206.0738 Red. masses -- 1.0980 1.0946 1.0921 Frc consts -- 6.5876 6.5929 6.6142 IR Inten -- 37.0678 27.7496 2.3786 Atom AN X Y Z X Y Z X Y Z 1 16 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 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 15 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.08 -0.02 -0.03 9 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 10 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 0.03 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 -0.03 -0.01 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 -0.03 -0.04 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 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 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 0.00 0.00 0.00 -0.02 -0.01 -0.07 0.00 0.00 0.01 27 6 0.00 -0.00 0.00 -0.04 0.00 -0.01 0.00 -0.00 0.00 28 6 0.00 -0.00 -0.00 -0.02 0.00 0.02 0.00 -0.00 -0.00 29 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 30 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 1 0.00 0.00 0.00 0.06 0.02 0.02 0.87 0.23 0.29 32 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.10 -0.04 0.14 33 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.03 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.01 35 1 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.25 36 1 0.08 0.12 0.03 0.00 0.01 0.00 0.00 0.00 0.00 37 1 -0.04 -0.33 0.30 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 0.30 0.07 0.58 0.01 0.00 0.02 -0.00 -0.00 -0.00 39 1 0.29 0.46 0.11 0.01 0.02 0.00 -0.00 -0.00 -0.00 40 1 0.01 0.13 -0.12 0.00 0.01 -0.01 -0.00 -0.00 0.00 41 1 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 0.00 -0.00 42 1 -0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 43 1 -0.00 0.01 -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 1 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 0.02 46 1 -0.01 -0.00 -0.02 0.18 0.10 0.82 -0.01 -0.01 -0.06 47 1 -0.02 0.00 -0.01 0.40 -0.02 0.14 -0.02 0.00 -0.01 48 1 -0.01 0.00 0.01 0.19 -0.04 -0.16 -0.00 0.00 0.00 49 1 0.00 0.00 0.01 -0.03 -0.02 -0.15 0.00 0.00 0.00 50 1 0.00 -0.00 0.00 -0.03 -0.00 -0.01 0.00 -0.00 0.00 51 45 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 142 143 144 A A A Frequencies -- 3206.4432 3218.1139 3225.0955 Red. masses -- 1.0918 1.0900 1.0895 Frc consts -- 6.6139 6.6507 6.6766 IR Inten -- 14.3609 8.9341 0.2246 Atom AN X Y Z X Y Z X Y Z 1 16 -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 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 15 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 9 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 10 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.00 -0.05 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.01 -0.01 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.02 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 0.00 0.00 0.00 -0.04 -0.07 -0.02 -0.00 -0.00 -0.00 15 6 -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 6 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 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 23 6 0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.04 -0.04 -0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 26 6 -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 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 1 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.02 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.15 0.06 -0.22 33 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.46 0.04 0.61 34 1 0.00 0.00 -0.00 0.02 0.01 -0.01 -0.46 -0.13 0.16 35 1 0.00 -0.00 0.01 -0.00 -0.01 0.07 -0.00 0.02 -0.29 36 1 -0.00 -0.01 -0.00 0.52 0.80 0.19 0.02 0.03 0.01 37 1 0.00 0.00 -0.00 0.02 0.15 -0.14 0.00 0.00 -0.00 38 1 -0.00 -0.00 -0.00 -0.02 -0.01 -0.04 -0.00 -0.00 -0.00 39 1 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 -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 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.03 -0.02 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.04 -0.08 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.02 -0.12 0.25 -0.00 -0.00 0.00 -0.00 -0.00 0.00 45 1 -0.46 0.43 0.71 -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 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 48 1 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 49 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.05 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 51 45 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 145 146 147 A A A Frequencies -- 3236.0262 3245.7954 3252.7687 Red. masses -- 1.0966 1.0972 1.1065 Frc consts -- 6.7661 6.8105 6.8977 IR Inten -- 1.2130 0.3893 1.2974 Atom AN X Y Z X Y Z X Y Z 1 16 -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 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 15 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.02 0.00 0.01 9 6 -0.00 -0.00 0.01 0.03 0.01 -0.05 0.03 0.01 -0.05 10 6 -0.02 -0.00 -0.03 -0.00 -0.00 0.00 -0.03 -0.00 -0.03 11 6 -0.02 -0.01 0.01 0.05 0.01 -0.02 -0.05 -0.01 0.02 12 6 0.00 0.01 -0.07 -0.00 0.00 -0.04 0.00 -0.00 0.03 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 6 -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 6 -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 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 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 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 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 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 1 0.24 0.06 0.08 -0.05 -0.01 -0.02 -0.15 -0.04 -0.05 32 1 0.08 0.03 -0.12 -0.37 -0.15 0.56 -0.34 -0.13 0.51 33 1 0.27 0.02 0.36 0.00 0.00 -0.00 0.27 0.02 0.36 34 1 0.29 0.08 -0.10 -0.55 -0.15 0.19 0.49 0.13 -0.17 35 1 0.01 -0.05 0.77 0.01 -0.02 0.39 -0.01 0.02 -0.31 36 1 -0.03 -0.05 -0.01 -0.01 -0.02 -0.00 0.01 0.01 0.00 37 1 -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 1 -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 1 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 1 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 45 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 16 and mass 31.97207 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 16 and mass 31.97207 Atom 7 has atomic number 15 and mass 30.97376 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 45 and mass 102.90480 Molecular mass: 621.86749 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 1.00000 0.00046 0.00152 Y -0.00047 0.99995 0.00953 Z -0.00151 -0.00953 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00641 0.00437 0.00414 Rotational constants (GHZ): 0.13359 0.09108 0.08632 Zero-point vibrational energy 972843.4 (Joules/Mol) 232.51515 (Kcal/Mol) Warning -- explicit consideration of 53 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 38.36 51.74 65.20 67.10 78.46 (Kelvin) 88.69 105.39 106.94 114.59 130.07 145.40 147.82 158.37 176.30 183.24 206.30 216.97 232.66 273.30 291.75 298.65 311.89 325.45 337.69 345.36 371.33 378.14 397.56 404.74 409.96 449.86 458.07 490.06 548.93 575.95 585.90 597.45 625.47 631.76 637.37 654.45 672.37 717.12 718.38 733.41 745.82 752.22 773.09 838.68 845.12 885.60 888.63 889.77 995.15 1018.37 1025.05 1029.34 1031.87 1039.18 1092.86 1103.39 1107.26 1169.61 1181.71 1197.27 1219.48 1241.43 1243.78 1257.11 1267.20 1336.94 1346.92 1354.15 1374.84 1382.00 1419.81 1436.37 1449.24 1453.50 1455.89 1458.76 1460.79 1465.29 1475.79 1477.34 1495.47 1512.94 1514.09 1514.74 1550.05 1552.58 1594.90 1595.80 1604.57 1613.59 1618.39 1620.18 1641.68 1693.84 1694.58 1695.05 1740.00 1746.12 1752.20 1840.99 1913.86 1916.63 1931.07 1965.21 1966.34 1969.51 1997.78 2006.29 2090.38 2105.01 2106.44 2111.71 2114.73 2181.52 2182.89 2185.75 2324.74 2327.19 2332.18 2348.17 2350.95 2352.02 4541.72 4542.48 4546.67 4554.86 4557.40 4561.79 4570.58 4575.41 4575.76 4587.64 4589.48 4591.27 4600.20 4612.83 4613.36 4630.15 4640.19 4655.92 4669.98 4680.01 Zero-point correction= 0.370536 (Hartree/Particle) Thermal correction to Energy= 0.401452 Thermal correction to Enthalpy= 0.402396 Thermal correction to Gibbs Free Energy= 0.307972 Sum of electronic and zero-point Energies= -3728.293244 Sum of electronic and thermal Energies= -3728.262328 Sum of electronic and thermal Enthalpies= -3728.261384 Sum of electronic and thermal Free Energies= -3728.355808 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 251.915 116.875 198.732 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.166 Rotational 0.889 2.981 36.968 Vibrational 250.138 110.913 116.598 Vibration 1 0.593 1.984 6.064 Vibration 2 0.594 1.982 5.470 Vibration 3 0.595 1.979 5.012 Vibration 4 0.595 1.979 4.955 Vibration 5 0.596 1.976 4.646 Vibration 6 0.597 1.973 4.404 Vibration 7 0.599 1.967 4.064 Vibration 8 0.599 1.966 4.035 Vibration 9 0.600 1.963 3.900 Vibration 10 0.602 1.956 3.651 Vibration 11 0.604 1.948 3.434 Vibration 12 0.605 1.947 3.402 Vibration 13 0.606 1.941 3.268 Vibration 14 0.610 1.930 3.060 Vibration 15 0.611 1.926 2.986 Vibration 16 0.616 1.910 2.758 Vibration 17 0.618 1.902 2.662 Vibration 18 0.622 1.889 2.530 Vibration 19 0.633 1.854 2.228 Vibration 20 0.639 1.836 2.108 Vibration 21 0.641 1.829 2.065 Vibration 22 0.646 1.815 1.986 Vibration 23 0.650 1.801 1.909 Vibration 24 0.655 1.788 1.843 Vibration 25 0.657 1.779 1.803 Vibration 26 0.667 1.749 1.675 Vibration 27 0.670 1.741 1.643 Vibration 28 0.678 1.717 1.556 Vibration 29 0.681 1.708 1.526 Vibration 30 0.683 1.702 1.504 Vibration 31 0.701 1.650 1.348 Vibration 32 0.705 1.638 1.318 Vibration 33 0.720 1.594 1.209 Vibration 34 0.751 1.510 1.033 Vibration 35 0.766 1.469 0.962 Vibration 36 0.772 1.455 0.936 Vibration 37 0.779 1.437 0.908 Vibration 38 0.795 1.395 0.843 Vibration 39 0.799 1.385 0.829 Vibration 40 0.803 1.376 0.817 Vibration 41 0.813 1.350 0.781 Vibration 42 0.825 1.323 0.745 Vibration 43 0.854 1.254 0.662 Vibration 44 0.855 1.252 0.660 Vibration 45 0.865 1.228 0.634 Vibration 46 0.873 1.209 0.614 Vibration 47 0.878 1.199 0.603 Vibration 48 0.892 1.167 0.571 Vibration 49 0.940 1.068 0.480 Vibration 50 0.945 1.059 0.472 Vibration 51 0.975 0.999 0.424 Vibration 52 0.977 0.995 0.420 Vibration 53 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.220102-141 -141.657375 -326.178161 Total V=0 0.598989D+29 28.777419 66.262455 Vib (Bot) 0.134843-157 -157.870173 -363.509507 Vib (Bot) 1 0.776775D+01 0.890295 2.049980 Vib (Bot) 2 0.575555D+01 0.760087 1.750164 Vib (Bot) 3 0.456355D+01 0.659303 1.518102 Vib (Bot) 4 0.443392D+01 0.646788 1.489284 Vib (Bot) 5 0.378911D+01 0.578537 1.332130 Vib (Bot) 6 0.334931D+01 0.524955 1.208753 Vib (Bot) 7 0.281427D+01 0.449366 1.034703 Vib (Bot) 8 0.277310D+01 0.442966 1.019967 Vib (Bot) 9 0.258603D+01 0.412634 0.950124 Vib (Bot) 10 0.227409D+01 0.356808 0.821581 Vib (Bot) 11 0.203044D+01 0.307590 0.708253 Vib (Bot) 12 0.199647D+01 0.300262 0.691379 Vib (Bot) 13 0.186065D+01 0.269665 0.620926 Vib (Bot) 14 0.166678D+01 0.221877 0.510891 Vib (Bot) 15 0.160179D+01 0.204605 0.471119 Vib (Bot) 16 0.141681D+01 0.151313 0.348411 Vib (Bot) 17 0.134432D+01 0.128503 0.295888 Vib (Bot) 18 0.124957D+01 0.096759 0.222796 Vib (Bot) 19 0.105365D+01 0.022695 0.052256 Vib (Bot) 20 0.982264D+00 -0.007772 -0.017896 Vib (Bot) 21 0.957779D+00 -0.018735 -0.043138 Vib (Bot) 22 0.913703D+00 -0.039195 -0.090249 Vib (Bot) 23 0.872179D+00 -0.059394 -0.136761 Vib (Bot) 24 0.837417D+00 -0.077058 -0.177433 Vib (Bot) 25 0.816871D+00 -0.087847 -0.202274 Vib (Bot) 26 0.753279D+00 -0.123044 -0.283319 Vib (Bot) 27 0.737998D+00 -0.131945 -0.303814 Vib (Bot) 28 0.697143D+00 -0.156678 -0.360764 Vib (Bot) 29 0.682978D+00 -0.165593 -0.381292 Vib (Bot) 30 0.672988D+00 -0.171993 -0.396028 Vib (Bot) 31 0.603832D+00 -0.219084 -0.504459 Vib (Bot) 32 0.591014D+00 -0.228402 -0.525916 Vib (Bot) 33 0.544940D+00 -0.263652 -0.607080 Vib (Bot) 34 0.473399D+00 -0.324772 -0.747816 Vib (Bot) 35 0.445152D+00 -0.351492 -0.809339 Vib (Bot) 36 0.435366D+00 -0.361146 -0.831569 Vib (Bot) 37 0.424381D+00 -0.372244 -0.857123 Vib (Bot) 38 0.399326D+00 -0.398673 -0.917978 Vib (Bot) 39 0.393979D+00 -0.404526 -0.931457 Vib (Bot) 40 0.389298D+00 -0.409718 -0.943411 Vib (Bot) 41 0.375514D+00 -0.425373 -0.979459 Vib (Bot) 42 0.361754D+00 -0.441587 -1.016791 Vib (Bot) 43 0.330209D+00 -0.481212 -1.108030 Vib (Bot) 44 0.329373D+00 -0.482312 -1.110565 Vib (Bot) 45 0.319624D+00 -0.495361 -1.140611 Vib (Bot) 46 0.311854D+00 -0.506049 -1.165221 Vib (Bot) 47 0.307935D+00 -0.511541 -1.177866 Vib (Bot) 48 0.295606D+00 -0.529286 -1.218726 Vib (Bot) 49 0.260652D+00 -0.583939 -1.344568 Vib (Bot) 50 0.257499D+00 -0.589224 -1.356739 Vib (Bot) 51 0.238709D+00 -0.622130 -1.432508 Vib (Bot) 52 0.237372D+00 -0.624571 -1.438128 Vib (Bot) 53 0.236869D+00 -0.625492 -1.440247 Vib (V=0) 0.366962D+13 12.564621 28.931109 Vib (V=0) 1 0.828382D+01 0.918231 2.114305 Vib (V=0) 2 0.627722D+01 0.797768 1.836928 Vib (V=0) 3 0.509086D+01 0.706791 1.627448 Vib (V=0) 4 0.496202D+01 0.695659 1.601813 Vib (V=0) 5 0.432195D+01 0.635680 1.463707 Vib (V=0) 6 0.388642D+01 0.589550 1.357489 Vib (V=0) 7 0.335834D+01 0.526125 1.211448 Vib (V=0) 8 0.331782D+01 0.520853 1.199307 Vib (V=0) 9 0.313392D+01 0.496088 1.142286 Vib (V=0) 10 0.282841D+01 0.451542 1.039715 Vib (V=0) 11 0.259110D+01 0.413484 0.952082 Vib (V=0) 12 0.255813D+01 0.407922 0.939275 Vib (V=0) 13 0.242666D+01 0.385009 0.886516 Vib (V=0) 14 0.224016D+01 0.350278 0.806545 Vib (V=0) 15 0.217801D+01 0.338060 0.778412 Vib (V=0) 16 0.200245D+01 0.301562 0.694373 Vib (V=0) 17 0.193429D+01 0.286522 0.659742 Vib (V=0) 18 0.184589D+01 0.266205 0.612960 Vib (V=0) 19 0.166626D+01 0.221744 0.510583 Vib (V=0) 20 0.160220D+01 0.204716 0.471377 Vib (V=0) 21 0.158044D+01 0.198777 0.457700 Vib (V=0) 22 0.154156D+01 0.187961 0.432797 Vib (V=0) 23 0.150533D+01 0.177633 0.409015 Vib (V=0) 24 0.147533D+01 0.168889 0.388881 Vib (V=0) 25 0.145775D+01 0.163682 0.376892 Vib (V=0) 26 0.140412D+01 0.147404 0.339409 Vib (V=0) 27 0.139143D+01 0.143460 0.330330 Vib (V=0) 28 0.135791D+01 0.132871 0.305946 Vib (V=0) 29 0.134644D+01 0.129187 0.297463 Vib (V=0) 30 0.133840D+01 0.126586 0.291474 Vib (V=0) 31 0.128397D+01 0.108556 0.249959 Vib (V=0) 32 0.127414D+01 0.105218 0.242274 Vib (V=0) 33 0.123957D+01 0.093270 0.214762 Vib (V=0) 34 0.118855D+01 0.075019 0.172738 Vib (V=0) 35 0.116945D+01 0.067981 0.156532 Vib (V=0) 36 0.116298D+01 0.065573 0.150986 Vib (V=0) 37 0.115582D+01 0.062890 0.144810 Vib (V=0) 38 0.113989D+01 0.056863 0.130933 Vib (V=0) 39 0.113657D+01 0.055596 0.128014 Vib (V=0) 40 0.113368D+01 0.054491 0.125471 Vib (V=0) 41 0.112531D+01 0.051272 0.118057 Vib (V=0) 42 0.111714D+01 0.048109 0.110775 Vib (V=0) 43 0.109920D+01 0.041076 0.094580 Vib (V=0) 44 0.109874D+01 0.040894 0.094162 Vib (V=0) 45 0.109343D+01 0.038791 0.089320 Vib (V=0) 46 0.108928D+01 0.037140 0.085518 Vib (V=0) 47 0.108722D+01 0.036316 0.083621 Vib (V=0) 48 0.108085D+01 0.033764 0.077745 Vib (V=0) 49 0.106386D+01 0.026885 0.061905 Vib (V=0) 50 0.106241D+01 0.026292 0.060541 Vib (V=0) 51 0.105406D+01 0.022865 0.052649 Vib (V=0) 52 0.105348D+01 0.022628 0.052103 Vib (V=0) 53 0.105327D+01 0.022539 0.051899 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.609538D+09 8.785001 20.228212 Rotational 0.267792D+08 7.427797 17.103134 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007726 -0.000017640 -0.000000576 2 16 -0.000005907 -0.000010475 0.000001331 3 16 -0.000005400 0.000002034 0.000022172 4 16 0.000001892 -0.000002462 -0.000013662 5 16 0.000007161 -0.000007422 0.000005619 6 16 0.000004573 0.000005413 0.000003119 7 15 -0.000000015 -0.000017147 -0.000010315 8 6 0.000002021 -0.000006058 -0.000028169 9 6 0.000015585 -0.000008410 0.000018147 10 6 0.000016418 -0.000004268 -0.000014541 11 6 -0.000004239 -0.000016017 -0.000016886 12 6 0.000009421 -0.000004864 0.000006874 13 6 -0.000008443 0.000000752 -0.000001752 14 6 0.000004205 0.000001060 -0.000004407 15 6 0.000006404 0.000004205 -0.000003998 16 6 0.000006890 0.000002131 -0.000008658 17 6 0.000003673 -0.000001323 -0.000002872 18 6 0.000005490 0.000007742 0.000005010 19 6 -0.000013848 0.000006902 0.000000273 20 6 0.000007419 -0.000000916 -0.000003909 21 6 -0.000006175 -0.000010318 0.000003591 22 6 -0.000005306 -0.000001334 0.000000297 23 6 -0.000003616 0.000004054 0.000006433 24 6 -0.000002868 0.000004476 0.000003159 25 6 0.000000195 0.000004958 -0.000014402 26 6 0.000005614 0.000007175 0.000000734 27 6 0.000002985 0.000006157 -0.000016818 28 6 -0.000010000 0.000004735 0.000002486 29 6 0.000009347 -0.000004626 -0.000002038 30 6 -0.000013903 -0.000001041 0.000014117 31 1 -0.000000690 -0.000003385 0.000003064 32 1 -0.000009071 0.000004992 -0.000003665 33 1 -0.000009976 -0.000005023 0.000011303 34 1 0.000002806 -0.000000598 0.000006002 35 1 0.000000279 -0.000001815 0.000003342 36 1 0.000005982 0.000002482 0.000005542 37 1 0.000005935 0.000002624 -0.000000062 38 1 0.000002564 0.000001669 -0.000000657 39 1 -0.000000701 0.000003766 -0.000003795 40 1 -0.000001065 -0.000001218 -0.000000175 41 1 -0.000002280 0.000001244 0.000001554 42 1 -0.000000382 0.000002641 0.000000066 43 1 -0.000005315 -0.000000799 0.000003341 44 1 -0.000007713 -0.000006696 -0.000004133 45 1 -0.000004273 0.000002809 0.000001989 46 1 -0.000002897 -0.000000568 -0.000006239 47 1 -0.000002249 0.000001575 0.000000820 48 1 -0.000005165 0.000002500 -0.000007261 49 1 -0.000004495 0.000004337 -0.000001946 50 1 0.000004999 -0.000000050 -0.000004687 51 45 -0.000003591 0.000042038 0.000045237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045237 RMS 0.000008763 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016058 RMS 0.000003719 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 --- 0.00161 0.00339 0.00456 0.00529 0.00884 Eigenvalues --- 0.01162 0.01169 0.01212 0.01360 0.01391 Eigenvalues --- 0.01419 0.01523 0.01591 0.01618 0.01678 Eigenvalues --- 0.01729 0.01753 0.01771 0.01802 0.01817 Eigenvalues --- 0.01886 0.01935 0.02064 0.02076 0.02151 Eigenvalues --- 0.02267 0.02346 0.02398 0.02439 0.02450 Eigenvalues --- 0.02521 0.02537 0.02553 0.02570 0.02613 Eigenvalues --- 0.02650 0.02688 0.02701 0.02753 0.02789 Eigenvalues --- 0.02801 0.02850 0.02870 0.02892 0.02950 Eigenvalues --- 0.03128 0.03382 0.03601 0.03779 0.03898 Eigenvalues --- 0.04010 0.04690 0.05171 0.05600 0.06522 Eigenvalues --- 0.07143 0.07287 0.07669 0.07953 0.09242 Eigenvalues --- 0.09530 0.10322 0.10679 0.10688 0.10698 Eigenvalues --- 0.10734 0.11075 0.11295 0.11381 0.11489 Eigenvalues --- 0.11963 0.12038 0.12085 0.12419 0.12424 Eigenvalues --- 0.12456 0.12992 0.13106 0.13204 0.13527 Eigenvalues --- 0.15094 0.15516 0.16431 0.16673 0.16728 Eigenvalues --- 0.16828 0.16924 0.17407 0.18388 0.18445 Eigenvalues --- 0.18463 0.18601 0.19126 0.19152 0.19168 Eigenvalues --- 0.19736 0.21045 0.21870 0.22911 0.23770 Eigenvalues --- 0.24557 0.25302 0.25887 0.26290 0.27158 Eigenvalues --- 0.28024 0.28648 0.29406 0.29737 0.30181 Eigenvalues --- 0.31046 0.33942 0.35432 0.35456 0.35519 Eigenvalues --- 0.35551 0.35573 0.35595 0.35617 0.35676 Eigenvalues --- 0.35775 0.35847 0.35878 0.35926 0.36240 Eigenvalues --- 0.36754 0.36800 0.36827 0.36953 0.37076 Eigenvalues --- 0.37157 0.38639 0.41063 0.41411 0.41487 Eigenvalues --- 0.41756 0.41974 0.42109 0.46810 0.46961 Eigenvalues --- 0.47057 0.47121 0.47299 0.47400 0.50687 Eigenvalues --- 0.50820 0.50837 Angle between quadratic step and forces= 56.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030724 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.82608 -0.00000 0.00000 -0.00000 -0.00000 3.82608 R2 4.47779 -0.00001 0.00000 -0.00009 -0.00009 4.47770 R3 3.90133 -0.00000 0.00000 0.00001 0.00001 3.90133 R4 3.85960 -0.00002 0.00000 -0.00012 -0.00012 3.85948 R5 3.89294 0.00001 0.00000 0.00006 0.00006 3.89300 R6 3.84638 -0.00000 0.00000 -0.00002 -0.00002 3.84637 R7 4.46098 -0.00000 0.00000 -0.00014 -0.00014 4.46084 R8 3.45069 0.00000 0.00000 0.00001 0.00001 3.45070 R9 3.44852 0.00002 0.00000 0.00007 0.00007 3.44859 R10 3.46216 0.00001 0.00000 0.00002 0.00002 3.46219 R11 4.33497 0.00000 0.00000 -0.00014 -0.00014 4.33483 R12 2.71937 -0.00001 0.00000 -0.00006 -0.00006 2.71930 R13 2.69974 0.00001 0.00000 0.00002 0.00002 2.69977 R14 2.06241 -0.00000 0.00000 -0.00001 -0.00001 2.06240 R15 4.16803 0.00000 0.00000 0.00021 0.00021 4.16825 R16 2.71819 -0.00000 0.00000 -0.00000 -0.00000 2.71819 R17 2.05545 -0.00000 0.00000 -0.00000 -0.00000 2.05544 R18 4.18034 0.00000 0.00000 0.00018 0.00018 4.18052 R19 2.68375 -0.00000 0.00000 -0.00003 -0.00003 2.68373 R20 2.05856 -0.00000 0.00000 -0.00000 -0.00000 2.05856 R21 4.23906 0.00001 0.00000 0.00026 0.00026 4.23932 R22 2.72876 0.00000 0.00000 0.00001 0.00001 2.72877 R23 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R24 4.24195 0.00001 0.00000 0.00031 0.00031 4.24225 R25 2.05710 0.00000 0.00000 0.00001 0.00001 2.05711 R26 4.17692 0.00001 0.00000 0.00022 0.00022 4.17714 R27 2.65395 -0.00000 0.00000 0.00000 0.00000 2.65395 R28 2.66803 0.00001 0.00000 0.00001 0.00001 2.66805 R29 2.64891 -0.00000 0.00000 -0.00000 -0.00000 2.64890 R30 2.06218 -0.00000 0.00000 0.00000 0.00000 2.06218 R31 2.64230 -0.00000 0.00000 -0.00001 -0.00001 2.64229 R32 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R33 2.65172 -0.00000 0.00000 -0.00001 -0.00001 2.65171 R34 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R35 2.63839 -0.00000 0.00000 -0.00000 -0.00000 2.63839 R36 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R37 2.06873 -0.00000 0.00000 -0.00001 -0.00001 2.06872 R38 2.66513 -0.00000 0.00000 -0.00001 -0.00001 2.66512 R39 2.65805 -0.00000 0.00000 -0.00001 -0.00001 2.65805 R40 2.64110 -0.00000 0.00000 -0.00000 -0.00000 2.64109 R41 2.06594 -0.00000 0.00000 -0.00001 -0.00001 2.06593 R42 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64735 R43 2.06526 -0.00000 0.00000 -0.00000 -0.00000 2.06526 R44 2.64520 -0.00000 0.00000 -0.00001 -0.00001 2.64519 R45 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R46 2.64592 -0.00000 0.00000 0.00000 0.00000 2.64592 R47 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R48 2.06199 -0.00000 0.00000 -0.00000 -0.00000 2.06198 R49 2.65993 0.00000 0.00000 0.00002 0.00002 2.65995 R50 2.66792 -0.00001 0.00000 -0.00003 -0.00003 2.66789 R51 2.64920 0.00000 0.00000 -0.00000 -0.00000 2.64919 R52 2.06322 -0.00000 0.00000 -0.00001 -0.00001 2.06320 R53 2.64224 -0.00001 0.00000 -0.00001 -0.00001 2.64223 R54 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R55 2.65007 -0.00001 0.00000 -0.00002 -0.00002 2.65005 R56 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R57 2.63968 0.00001 0.00000 0.00002 0.00002 2.63970 R58 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R59 2.06904 -0.00001 0.00000 -0.00002 -0.00002 2.06902 A1 2.07223 0.00000 0.00000 0.00006 0.00006 2.07229 A2 1.87458 0.00001 0.00000 0.00008 0.00008 1.87467 A3 1.83357 -0.00000 0.00000 -0.00000 -0.00000 1.83357 A4 1.85412 0.00001 0.00000 0.00004 0.00004 1.85416 A5 1.87272 -0.00000 0.00000 0.00000 0.00000 1.87272 A6 1.90643 -0.00000 0.00000 -0.00005 -0.00005 1.90638 A7 1.78778 -0.00000 0.00000 -0.00000 -0.00000 1.78777 A8 1.82934 -0.00001 0.00000 -0.00004 -0.00004 1.82930 A9 2.00583 0.00000 0.00000 -0.00005 -0.00005 2.00578 A10 1.86245 0.00000 0.00000 0.00000 0.00000 1.86245 A11 2.05833 -0.00000 0.00000 -0.00002 -0.00002 2.05831 A12 1.90169 0.00001 0.00000 0.00010 0.00010 1.90179 A13 1.88618 0.00000 0.00000 0.00001 0.00001 1.88619 A14 2.19713 -0.00000 0.00000 0.00005 0.00005 2.19718 A15 2.19929 -0.00000 0.00000 -0.00006 -0.00006 2.19924 A16 2.12100 -0.00000 0.00000 0.00001 0.00001 2.12100 A17 1.87312 0.00000 0.00000 0.00001 0.00001 1.87312 A18 2.20558 0.00000 0.00000 0.00009 0.00009 2.20567 A19 2.20379 -0.00000 0.00000 -0.00009 -0.00009 2.20370 A20 2.16511 -0.00000 0.00000 -0.00019 -0.00019 2.16492 A21 1.90009 0.00000 0.00000 0.00000 0.00000 1.90009 A22 2.18709 0.00000 0.00000 0.00013 0.00013 2.18722 A23 2.19334 -0.00001 0.00000 -0.00014 -0.00014 2.19320 A24 2.11040 -0.00000 0.00000 -0.00007 -0.00007 2.11033 A25 1.87726 -0.00000 0.00000 0.00000 0.00000 1.87726 A26 2.20545 0.00000 0.00000 0.00002 0.00002 2.20547 A27 2.19957 -0.00000 0.00000 -0.00002 -0.00002 2.19955 A28 2.13097 -0.00000 0.00000 -0.00007 -0.00007 2.13090 A29 1.88782 -0.00000 0.00000 -0.00002 -0.00002 1.88780 A30 2.20566 0.00000 0.00000 0.00004 0.00004 2.20570 A31 2.18962 -0.00000 0.00000 -0.00002 -0.00002 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0.00012 0.00012 1.72226 A88 1.60286 0.00000 0.00000 0.00003 0.00003 1.60289 A89 2.40533 -0.00001 0.00000 -0.00034 -0.00034 2.40498 A90 1.75120 -0.00001 0.00000 -0.00032 -0.00032 1.75089 A91 1.52741 -0.00001 0.00000 -0.00030 -0.00030 1.52711 A92 1.93420 -0.00001 0.00000 -0.00024 -0.00024 1.93396 A93 2.58304 -0.00001 0.00000 -0.00032 -0.00032 2.58273 A94 1.54902 -0.00001 0.00000 -0.00008 -0.00008 1.54894 A95 2.14962 0.00001 0.00000 0.00020 0.00020 2.14982 A96 2.72304 0.00000 0.00000 0.00016 0.00016 2.72319 A97 2.26251 0.00000 0.00000 0.00009 0.00009 2.26260 A98 1.68638 0.00001 0.00000 0.00018 0.00018 1.68657 A99 1.62240 0.00000 0.00000 0.00022 0.00022 1.62263 A100 1.64151 0.00001 0.00000 0.00019 0.00019 1.64171 A101 1.83371 0.00001 0.00000 0.00009 0.00009 1.83380 A102 2.46566 0.00000 0.00000 0.00002 0.00002 2.46569 A103 2.71376 0.00001 0.00000 0.00014 0.00014 2.71390 A104 2.06405 0.00001 0.00000 0.00019 0.00019 2.06425 A105 1.09592 -0.00000 0.00000 -0.00008 -0.00008 1.09584 A106 1.10003 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0.00122 D107 3.12573 -0.00000 0.00000 -0.00001 -0.00001 3.12572 D108 -3.09686 0.00000 0.00000 0.00027 0.00027 -3.09659 D109 0.03528 0.00000 0.00000 0.00024 0.00024 0.03552 D110 0.00280 0.00000 0.00000 -0.00001 -0.00001 0.00279 D111 3.13494 0.00000 0.00000 -0.00004 -0.00004 3.13490 D112 -0.00260 -0.00000 0.00000 -0.00001 -0.00001 -0.00260 D113 3.13299 -0.00000 0.00000 -0.00003 -0.00003 3.13296 D114 -3.12710 -0.00000 0.00000 -0.00000 -0.00000 -3.12710 D115 0.00848 -0.00000 0.00000 -0.00002 -0.00002 0.00846 D116 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00000 D117 3.13851 -0.00000 0.00000 -0.00004 -0.00004 3.13847 D118 -3.13557 0.00000 0.00000 0.00004 0.00004 -3.13553 D119 0.00296 -0.00000 0.00000 -0.00003 -0.00003 0.00294 D120 0.00403 -0.00000 0.00000 -0.00003 -0.00003 0.00400 D121 -3.13929 -0.00000 0.00000 -0.00006 -0.00006 -3.13935 D122 -3.13451 0.00000 0.00000 0.00004 0.00004 -3.13448 D123 0.00535 0.00000 0.00000 0.00001 0.00001 0.00536 D124 -0.00543 -0.00000 0.00000 0.00002 0.00002 -0.00541 D125 -3.13754 0.00000 0.00000 0.00005 0.00005 -3.13749 D126 3.13789 0.00000 0.00000 0.00005 0.00005 3.13793 D127 0.00577 0.00000 0.00000 0.00008 0.00008 0.00585 D128 -3.07782 -0.00000 0.00000 -0.00001 -0.00001 -3.07784 D129 0.06626 -0.00000 0.00000 -0.00004 -0.00004 0.06622 D130 -0.00330 0.00000 0.00000 0.00009 0.00009 -0.00322 D131 3.14078 0.00000 0.00000 0.00006 0.00006 3.14084 D132 3.07192 -0.00000 0.00000 0.00001 0.00001 3.07192 D133 -0.07508 0.00000 0.00000 0.00003 0.00003 -0.07505 D134 0.00061 -0.00000 0.00000 -0.00010 -0.00010 0.00051 D135 3.13680 -0.00000 0.00000 -0.00007 -0.00007 3.13673 D136 0.00654 -0.00000 0.00000 -0.00003 -0.00003 0.00651 D137 -3.13653 0.00000 0.00000 0.00005 0.00005 -3.13648 D138 -3.13754 0.00000 0.00000 -0.00000 -0.00000 -3.13754 D139 0.00258 0.00000 0.00000 0.00008 0.00008 0.00266 D140 -0.00702 -0.00000 0.00000 -0.00002 -0.00002 -0.00705 D141 3.14028 0.00000 0.00000 0.00001 0.00001 3.14029 D142 3.13605 -0.00000 0.00000 -0.00010 -0.00010 3.13595 D143 0.00018 -0.00000 0.00000 -0.00007 -0.00007 0.00011 D144 0.00434 0.00000 0.00000 0.00001 0.00001 0.00435 D145 -3.13309 -0.00000 0.00000 -0.00007 -0.00007 -3.13316 D146 3.14022 -0.00000 0.00000 -0.00002 -0.00002 3.14020 D147 0.00279 -0.00000 0.00000 -0.00010 -0.00010 0.00269 D148 -0.00115 0.00000 0.00000 0.00005 0.00005 -0.00110 D149 -3.13741 0.00000 0.00000 0.00003 0.00003 -3.13739 D150 3.13631 0.00000 0.00000 0.00013 0.00013 3.13644 D151 0.00005 0.00000 0.00000 0.00011 0.00011 0.00016 D152 3.10442 -0.00000 0.00000 -0.00003 -0.00003 3.10438 D153 -0.02653 0.00000 0.00000 0.00004 0.00004 -0.02649 D154 0.01800 0.00000 0.00000 0.00001 0.00001 0.01801 D155 -3.11294 0.00000 0.00000 0.00008 0.00008 -3.11286 D156 -3.12074 0.00000 0.00000 0.00003 0.00003 -3.12071 D157 0.00519 0.00000 0.00000 0.00010 0.00010 0.00529 D158 -0.03215 -0.00000 0.00000 -0.00001 -0.00001 -0.03216 D159 3.09379 0.00000 0.00000 0.00005 0.00005 3.09384 D160 0.00564 0.00000 0.00000 -0.00000 -0.00000 0.00563 D161 -3.13495 0.00000 0.00000 0.00008 0.00008 -3.13487 D162 3.13672 -0.00000 0.00000 -0.00008 -0.00008 3.13664 D163 -0.00386 0.00000 0.00000 0.00001 0.00001 -0.00386 D164 -0.01555 -0.00000 0.00000 0.00000 0.00000 -0.01555 D165 3.13786 0.00000 0.00000 0.00002 0.00002 3.13788 D166 3.12503 -0.00000 0.00000 -0.00008 -0.00008 3.12495 D167 -0.00474 -0.00000 0.00000 -0.00007 -0.00007 -0.00481 D168 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D169 -3.12786 -0.00000 0.00000 -0.00007 -0.00007 -3.12793 D170 3.13124 -0.00000 0.00000 -0.00002 -0.00002 3.13122 D171 0.00192 -0.00000 0.00000 -0.00008 -0.00008 0.00183 D172 0.02261 0.00000 0.00000 0.00001 0.00001 0.02262 D173 -3.10325 -0.00000 0.00000 -0.00005 -0.00005 -3.10330 D174 -3.13117 0.00000 0.00000 0.00007 0.00007 -3.13110 D175 0.02615 0.00000 0.00000 0.00001 0.00001 0.02616 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001811 0.001800 NO RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-4.428795D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0247 -DE/DX = 0.0 ! ! R2 R(1,51) 2.3695 -DE/DX = 0.0 ! ! R3 R(2,3) 2.0645 -DE/DX = 0.0 ! ! R4 R(3,4) 2.0423 -DE/DX = 0.0 ! ! R5 R(4,5) 2.0601 -DE/DX = 0.0 ! ! R6 R(5,6) 2.0354 -DE/DX = 0.0 ! ! R7 R(6,51) 2.3606 -DE/DX = 0.0 ! ! R8 R(7,13) 1.826 -DE/DX = 0.0 ! ! R9 R(7,19) 1.8249 -DE/DX = 0.0 ! ! R10 R(7,25) 1.8321 -DE/DX = 0.0 ! ! R11 R(7,51) 2.2939 -DE/DX = 0.0 ! ! R12 R(8,9) 1.439 -DE/DX = 0.0 ! ! R13 R(8,12) 1.4287 -DE/DX = 0.0 ! ! R14 R(8,31) 1.0914 -DE/DX = 0.0 ! ! R15 R(8,51) 2.2057 -DE/DX = 0.0 ! ! R16 R(9,10) 1.4384 -DE/DX = 0.0 ! ! R17 R(9,32) 1.0877 -DE/DX = 0.0 ! ! R18 R(9,51) 2.2122 -DE/DX = 0.0 ! ! R19 R(10,11) 1.4202 -DE/DX = 0.0 ! ! R20 R(10,33) 1.0893 -DE/DX = 0.0 ! ! R21 R(10,51) 2.2434 -DE/DX = 0.0 ! ! R22 R(11,12) 1.444 -DE/DX = 0.0 ! ! R23 R(11,34) 1.0883 -DE/DX = 0.0 ! ! R24 R(11,51) 2.2449 -DE/DX = 0.0 ! ! R25 R(12,35) 1.0886 -DE/DX = 0.0 ! ! R26 R(12,51) 2.2104 -DE/DX = 0.0 ! ! R27 R(13,14) 1.4044 -DE/DX = 0.0 ! ! R28 R(13,18) 1.4119 -DE/DX = 0.0 ! ! R29 R(14,15) 1.4017 -DE/DX = 0.0 ! ! R30 R(14,36) 1.0913 -DE/DX = 0.0 ! ! R31 R(15,16) 1.3982 -DE/DX = 0.0 ! ! R32 R(15,37) 1.0927 -DE/DX = 0.0 ! ! R33 R(16,17) 1.4032 -DE/DX = 0.0 ! ! R34 R(16,38) 1.093 -DE/DX = 0.0 ! ! R35 R(17,18) 1.3962 -DE/DX = 0.0 ! ! R36 R(17,39) 1.0928 -DE/DX = 0.0 ! ! R37 R(18,40) 1.0947 -DE/DX = 0.0 ! ! R38 R(19,20) 1.4103 -DE/DX = 0.0 ! ! R39 R(19,24) 1.4066 -DE/DX = 0.0 ! ! R40 R(20,21) 1.3976 -DE/DX = 0.0 ! ! R41 R(20,41) 1.0932 -DE/DX = 0.0 ! ! R42 R(21,22) 1.4009 -DE/DX = 0.0 ! ! R43 R(21,42) 1.0929 -DE/DX = 0.0 ! ! R44 R(22,23) 1.3998 -DE/DX = 0.0 ! ! R45 R(22,43) 1.093 -DE/DX = 0.0 ! ! R46 R(23,24) 1.4002 -DE/DX = 0.0 ! ! R47 R(23,44) 1.0929 -DE/DX = 0.0 ! ! R48 R(24,45) 1.0912 -DE/DX = 0.0 ! ! R49 R(25,26) 1.4076 -DE/DX = 0.0 ! ! R50 R(25,30) 1.4118 -DE/DX = 0.0 ! ! R51 R(26,27) 1.4019 -DE/DX = 0.0 ! ! R52 R(26,46) 1.0918 -DE/DX = 0.0 ! ! R53 R(27,28) 1.3982 -DE/DX = 0.0 ! ! R54 R(27,47) 1.0929 -DE/DX = 0.0 ! ! R55 R(28,29) 1.4023 -DE/DX = 0.0 ! ! R56 R(28,48) 1.0929 -DE/DX = 0.0 ! ! R57 R(29,30) 1.3969 -DE/DX = 0.0 ! ! R58 R(29,49) 1.0929 -DE/DX = 0.0 ! ! R59 R(30,50) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,51) 118.7335 -DE/DX = 0.0 ! ! A2 A(1,2,3) 107.4106 -DE/DX = 0.0 ! ! A3 A(2,3,4) 105.0557 -DE/DX = 0.0 ! ! A4 A(3,4,5) 106.2357 -DE/DX = 0.0 ! ! A5 A(4,5,6) 107.2989 -DE/DX = 0.0 ! ! A6 A(5,6,51) 109.2275 -DE/DX = 0.0 ! ! A7 A(13,7,19) 102.4318 -DE/DX = 0.0 ! ! A8 A(13,7,25) 104.8113 -DE/DX = 0.0 ! ! A9 A(13,7,51) 114.923 -DE/DX = 0.0 ! ! A10 A(19,7,25) 106.7105 -DE/DX = 0.0 ! ! A11 A(19,7,51) 117.9326 -DE/DX = 0.0 ! ! A12 A(25,7,51) 108.9643 -DE/DX = 0.0 ! ! A13 A(9,8,12) 108.0707 -DE/DX = 0.0 ! ! A14 A(9,8,31) 125.889 -DE/DX = 0.0 ! ! A15 A(12,8,31) 126.007 -DE/DX = 0.0 ! ! A16 A(31,8,51) 121.5245 -DE/DX = 0.0 ! ! A17 A(8,9,10) 107.3221 -DE/DX = 0.0 ! ! A18 A(8,9,32) 126.3758 -DE/DX = 0.0 ! ! A19 A(10,9,32) 126.2627 -DE/DX = 0.0 ! ! A20 A(32,9,51) 124.0407 -DE/DX = 0.0 ! ! A21 A(9,10,11) 108.8672 -DE/DX = 0.0 ! ! A22 A(9,10,33) 125.3186 -DE/DX = 0.0 ! ! A23 A(11,10,33) 125.6614 -DE/DX = 0.0 ! ! A24 A(33,10,51) 120.913 -DE/DX = 0.0 ! ! A25 A(10,11,12) 107.559 -DE/DX = 0.0 ! ! A26 A(10,11,34) 126.3641 -DE/DX = 0.0 ! ! A27 A(12,11,34) 126.0251 -DE/DX = 0.0 ! ! A28 A(34,11,51) 122.0917 -DE/DX = 0.0 ! ! A29 A(8,12,11) 108.1631 -DE/DX = 0.0 ! ! A30 A(8,12,35) 126.3774 -DE/DX = 0.0 ! ! A31 A(11,12,35) 125.4548 -DE/DX = 0.0 ! ! A32 A(35,12,51) 121.8177 -DE/DX = 0.0 ! ! A33 A(7,13,14) 121.6766 -DE/DX = 0.0 ! ! A34 A(7,13,18) 119.2202 -DE/DX = 0.0 ! ! A35 A(14,13,18) 119.0574 -DE/DX = 0.0 ! ! A36 A(13,14,15) 120.4337 -DE/DX = 0.0 ! ! A37 A(13,14,36) 119.76 -DE/DX = 0.0 ! ! A38 A(15,14,36) 119.799 -DE/DX = 0.0 ! ! A39 A(14,15,16) 120.0773 -DE/DX = 0.0 ! ! A40 A(14,15,37) 119.6471 -DE/DX = 0.0 ! ! A41 A(16,15,37) 120.2747 -DE/DX = 0.0 ! ! A42 A(15,16,17) 119.9538 -DE/DX = 0.0 ! ! A43 A(15,16,38) 120.0819 -DE/DX = 0.0 ! ! A44 A(17,16,38) 119.964 -DE/DX = 0.0 ! ! A45 A(16,17,18) 120.0393 -DE/DX = 0.0 ! ! A46 A(16,17,39) 120.2027 -DE/DX = 0.0 ! ! A47 A(18,17,39) 119.758 -DE/DX = 0.0 ! ! A48 A(13,18,17) 120.4377 -DE/DX = 0.0 ! ! A49 A(13,18,40) 119.6365 -DE/DX = 0.0 ! ! A50 A(17,18,40) 119.9235 -DE/DX = 0.0 ! ! A51 A(7,19,20) 118.153 -DE/DX = 0.0 ! ! A52 A(7,19,24) 122.7081 -DE/DX = 0.0 ! ! A53 A(20,19,24) 119.0211 -DE/DX = 0.0 ! ! A54 A(19,20,21) 120.4685 -DE/DX = 0.0 ! ! A55 A(19,20,41) 119.8736 -DE/DX = 0.0 ! ! A56 A(21,20,41) 119.6577 -DE/DX = 0.0 ! ! A57 A(20,21,22) 120.1379 -DE/DX = 0.0 ! ! A58 A(20,21,42) 119.5938 -DE/DX = 0.0 ! ! A59 A(22,21,42) 120.2683 -DE/DX = 0.0 ! ! A60 A(21,22,23) 119.768 -DE/DX = 0.0 ! ! A61 A(21,22,43) 120.1271 -DE/DX = 0.0 ! ! A62 A(23,22,43) 120.1042 -DE/DX = 0.0 ! ! A63 A(22,23,24) 120.2879 -DE/DX = 0.0 ! ! A64 A(22,23,44) 120.2367 -DE/DX = 0.0 ! ! A65 A(24,23,44) 119.475 -DE/DX = 0.0 ! ! A66 A(19,24,23) 120.3155 -DE/DX = 0.0 ! ! A67 A(19,24,45) 120.4779 -DE/DX = 0.0 ! ! A68 A(23,24,45) 119.2059 -DE/DX = 0.0 ! ! A69 A(7,25,26) 122.4952 -DE/DX = 0.0 ! ! A70 A(7,25,30) 118.5914 -DE/DX = 0.0 ! ! A71 A(26,25,30) 118.8399 -DE/DX = 0.0 ! ! A72 A(25,26,27) 120.2981 -DE/DX = 0.0 ! ! A73 A(25,26,46) 120.5135 -DE/DX = 0.0 ! ! A74 A(27,26,46) 119.1855 -DE/DX = 0.0 ! ! A75 A(26,27,28) 120.3946 -DE/DX = 0.0 ! ! A76 A(26,27,47) 119.383 -DE/DX = 0.0 ! ! A77 A(28,27,47) 120.2223 -DE/DX = 0.0 ! ! A78 A(27,28,29) 119.7182 -DE/DX = 0.0 ! ! A79 A(27,28,48) 120.1703 -DE/DX = 0.0 ! ! A80 A(29,28,48) 120.1081 -DE/DX = 0.0 ! ! A81 A(28,29,30) 120.1001 -DE/DX = 0.0 ! ! A82 A(28,29,49) 120.2573 -DE/DX = 0.0 ! ! A83 A(30,29,49) 119.6389 -DE/DX = 0.0 ! ! A84 A(25,30,29) 120.6241 -DE/DX = 0.0 ! ! A85 A(25,30,50) 119.4337 -DE/DX = 0.0 ! ! A86 A(29,30,50) 119.9361 -DE/DX = 0.0 ! ! A87 A(1,51,6) 98.6781 -DE/DX = 0.0 ! ! A88 A(1,51,7) 91.8388 -DE/DX = 0.0 ! ! A89 A(1,51,8) 137.7955 -DE/DX = 0.0 ! ! A90 A(1,51,9) 100.3183 -DE/DX = 0.0 ! ! A91 A(1,51,10) 87.4968 -DE/DX = 0.0 ! ! A92 A(1,51,11) 110.8078 -DE/DX = 0.0 ! ! A93 A(1,51,12) 147.9794 -DE/DX = 0.0 ! ! A94 A(6,51,7) 88.7477 -DE/DX = 0.0 ! ! A95 A(6,51,8) 123.1757 -DE/DX = 0.0 ! ! A96 A(6,51,9) 156.0275 -DE/DX = 0.0 ! ! A97 A(6,51,10) 129.6375 -DE/DX = 0.0 ! ! A98 A(6,51,11) 96.6331 -DE/DX = 0.0 ! ! A99 A(6,51,12) 92.9696 -DE/DX = 0.0 ! ! A100 A(7,51,8) 94.0628 -DE/DX = 0.0 ! ! A101 A(7,51,9) 105.0689 -DE/DX = 0.0 ! ! A102 A(7,51,10) 141.2734 -DE/DX = 0.0 ! ! A103 A(7,51,11) 155.4952 -DE/DX = 0.0 ! ! A104 A(7,51,12) 118.2727 -DE/DX = 0.0 ! ! A105 A(8,51,10) 62.7871 -DE/DX = 0.0 ! ! A106 A(8,51,11) 63.0226 -DE/DX = 0.0 ! ! A107 A(9,51,11) 62.8881 -DE/DX = 0.0 ! ! A108 A(9,51,12) 63.3096 -DE/DX = 0.0 ! ! A109 A(10,51,12) 62.5007 -DE/DX = 0.0 ! ! D1 D(51,1,2,3) -91.3806 -DE/DX = 0.0 ! ! D2 D(2,1,51,6) 20.0382 -DE/DX = 0.0 ! ! D3 D(2,1,51,7) -68.9752 -DE/DX = 0.0 ! ! D4 D(2,1,51,8) -167.0764 -DE/DX = 0.0 ! ! D5 D(2,1,51,9) -174.6534 -DE/DX = 0.0 ! ! D6 D(2,1,51,10) 149.7749 -DE/DX = 0.0 ! ! D7 D(2,1,51,11) 120.583 -DE/DX = 0.0 ! ! D8 D(2,1,51,12) 130.092 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 96.3961 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) -73.6628 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 86.8797 -DE/DX = 0.0 ! ! D12 D(4,5,6,51) -108.067 -DE/DX = 0.0 ! ! D13 D(5,6,51,1) 60.7053 -DE/DX = 0.0 ! ! D14 D(5,6,51,7) 152.3746 -DE/DX = 0.0 ! ! D15 D(5,6,51,8) -113.5897 -DE/DX = 0.0 ! ! D16 D(5,6,51,9) -81.4068 -DE/DX = 0.0 ! ! D17 D(5,6,51,10) -33.255 -DE/DX = 0.0 ! ! D18 D(5,6,51,11) -51.5986 -DE/DX = 0.0 ! ! D19 D(5,6,51,12) -89.3776 -DE/DX = 0.0 ! ! D20 D(19,7,13,14) 140.7523 -DE/DX = 0.0 ! ! D21 D(19,7,13,18) -41.732 -DE/DX = 0.0 ! ! D22 D(25,7,13,14) -107.9724 -DE/DX = 0.0 ! ! D23 D(25,7,13,18) 69.5433 -DE/DX = 0.0 ! ! D24 D(51,7,13,14) 11.6008 -DE/DX = 0.0 ! ! D25 D(51,7,13,18) -170.8835 -DE/DX = 0.0 ! ! D26 D(13,7,19,20) -44.5268 -DE/DX = 0.0 ! ! D27 D(13,7,19,24) 139.4613 -DE/DX = 0.0 ! ! D28 D(25,7,19,20) -154.373 -DE/DX = 0.0 ! ! D29 D(25,7,19,24) 29.6151 -DE/DX = 0.0 ! ! D30 D(51,7,19,20) 82.7236 -DE/DX = 0.0 ! ! D31 D(51,7,19,24) -93.2884 -DE/DX = 0.0 ! ! D32 D(13,7,25,26) 1.4055 -DE/DX = 0.0 ! ! D33 D(13,7,25,30) 178.249 -DE/DX = 0.0 ! ! D34 D(19,7,25,26) 109.5779 -DE/DX = 0.0 ! ! D35 D(19,7,25,30) -73.5786 -DE/DX = 0.0 ! ! D36 D(51,7,25,26) -122.0825 -DE/DX = 0.0 ! ! D37 D(51,7,25,30) 54.761 -DE/DX = 0.0 ! ! D38 D(13,7,51,1) 154.4121 -DE/DX = 0.0 ! ! D39 D(13,7,51,6) 55.7681 -DE/DX = 0.0 ! ! D40 D(13,7,51,8) -67.4047 -DE/DX = 0.0 ! ! D41 D(13,7,51,9) -104.3879 -DE/DX = 0.0 ! ! D42 D(13,7,51,10) -117.2963 -DE/DX = 0.0 ! ! D43 D(13,7,51,11) -47.5646 -DE/DX = 0.0 ! ! D44 D(13,7,51,12) -36.9305 -DE/DX = 0.0 ! ! D45 D(19,7,51,1) 33.4109 -DE/DX = 0.0 ! ! D46 D(19,7,51,6) -65.2331 -DE/DX = 0.0 ! ! D47 D(19,7,51,8) 171.5941 -DE/DX = 0.0 ! ! D48 D(19,7,51,9) 134.611 -DE/DX = 0.0 ! ! D49 D(19,7,51,10) 121.7026 -DE/DX = 0.0 ! ! D50 D(19,7,51,11) -168.5658 -DE/DX = 0.0 ! ! D51 D(19,7,51,12) -157.9316 -DE/DX = 0.0 ! ! D52 D(25,7,51,1) -88.3465 -DE/DX = 0.0 ! ! D53 D(25,7,51,6) 173.0095 -DE/DX = 0.0 ! ! D54 D(25,7,51,8) 49.8367 -DE/DX = 0.0 ! ! D55 D(25,7,51,9) 12.8535 -DE/DX = 0.0 ! ! D56 D(25,7,51,10) -0.0549 -DE/DX = 0.0 ! ! D57 D(25,7,51,11) 69.6768 -DE/DX = 0.0 ! ! D58 D(25,7,51,12) 80.3109 -DE/DX = 0.0 ! ! D59 D(12,8,9,10) -1.3828 -DE/DX = 0.0 ! ! D60 D(12,8,9,32) -179.2063 -DE/DX = 0.0 ! ! D61 D(31,8,9,10) -179.3813 -DE/DX = 0.0 ! ! D62 D(31,8,9,32) 2.7953 -DE/DX = 0.0 ! ! D63 D(9,8,12,11) 1.1232 -DE/DX = 0.0 ! ! D64 D(9,8,12,35) -178.1187 -DE/DX = 0.0 ! ! D65 D(31,8,12,11) 179.1187 -DE/DX = 0.0 ! ! D66 D(31,8,12,35) -0.1232 -DE/DX = 0.0 ! ! D67 D(31,8,51,1) 109.0342 -DE/DX = 0.0 ! ! D68 D(31,8,51,6) -79.3773 -DE/DX = 0.0 ! ! D69 D(31,8,51,7) 11.7836 -DE/DX = 0.0 ! ! D70 D(31,8,51,10) 159.2338 -DE/DX = 0.0 ! ! D71 D(31,8,51,11) -159.1279 -DE/DX = 0.0 ! ! D72 D(8,9,10,11) 1.1291 -DE/DX = 0.0 ! ! D73 D(8,9,10,33) 176.8366 -DE/DX = 0.0 ! ! D74 D(32,9,10,11) 178.9558 -DE/DX = 0.0 ! ! D75 D(32,9,10,33) -5.3368 -DE/DX = 0.0 ! ! D76 D(32,9,51,1) 50.2526 -DE/DX = 0.0 ! ! D77 D(32,9,51,6) -167.8497 -DE/DX = 0.0 ! ! D78 D(32,9,51,7) -44.4967 -DE/DX = 0.0 ! ! D79 D(32,9,51,11) 158.4585 -DE/DX = 0.0 ! ! D80 D(32,9,51,12) -158.9331 -DE/DX = 0.0 ! ! D81 D(9,10,11,12) -0.4413 -DE/DX = 0.0 ! ! D82 D(9,10,11,34) 177.0582 -DE/DX = 0.0 ! ! D83 D(33,10,11,12) -176.1304 -DE/DX = 0.0 ! ! D84 D(33,10,11,34) 1.3691 -DE/DX = 0.0 ! ! D85 D(33,10,51,1) -9.4491 -DE/DX = 0.0 ! ! D86 D(33,10,51,6) 89.752 -DE/DX = 0.0 ! ! D87 D(33,10,51,7) -99.2673 -DE/DX = 0.0 ! ! D88 D(33,10,51,8) -158.3442 -DE/DX = 0.0 ! ! D89 D(33,10,51,12) 158.9359 -DE/DX = 0.0 ! ! D90 D(10,11,12,8) -0.4238 -DE/DX = 0.0 ! ! D91 D(10,11,12,35) 178.8269 -DE/DX = 0.0 ! ! D92 D(34,11,12,8) -177.9342 -DE/DX = 0.0 ! ! D93 D(34,11,12,35) 1.3166 -DE/DX = 0.0 ! ! D94 D(34,11,51,1) -67.6178 -DE/DX = 0.0 ! ! D95 D(34,11,51,6) 34.3107 -DE/DX = 0.0 ! ! D96 D(34,11,51,7) 135.9688 -DE/DX = 0.0 ! ! D97 D(34,11,51,8) 158.2951 -DE/DX = 0.0 ! ! D98 D(34,11,51,9) -158.804 -DE/DX = 0.0 ! ! D99 D(35,12,51,1) -135.8707 -DE/DX = 0.0 ! ! D100 D(35,12,51,6) -24.2846 -DE/DX = 0.0 ! ! D101 D(35,12,51,7) 65.8903 -DE/DX = 0.0 ! ! D102 D(35,12,51,9) 159.3309 -DE/DX = 0.0 ! ! D103 D(35,12,51,10) -158.1643 -DE/DX = 0.0 ! ! D104 D(7,13,14,15) 177.5893 -DE/DX = 0.0 ! ! D105 D(7,13,14,36) -3.3896 -DE/DX = 0.0 ! ! D106 D(18,13,14,15) 0.0697 -DE/DX = 0.0 ! ! D107 D(18,13,14,36) 179.0907 -DE/DX = 0.0 ! ! D108 D(7,13,18,17) -177.4215 -DE/DX = 0.0 ! ! D109 D(7,13,18,40) 2.0351 -DE/DX = 0.0 ! ! D110 D(14,13,18,17) 0.16 -DE/DX = 0.0 ! ! D111 D(14,13,18,40) 179.6166 -DE/DX = 0.0 ! ! D112 D(13,14,15,16) -0.1493 -DE/DX = 0.0 ! ! D113 D(13,14,15,37) 179.5054 -DE/DX = 0.0 ! ! D114 D(36,14,15,16) -179.1699 -DE/DX = 0.0 ! ! D115 D(36,14,15,37) 0.4848 -DE/DX = 0.0 ! ! D116 D(14,15,16,17) -0.0002 -DE/DX = 0.0 ! ! D117 D(14,15,16,38) 179.8209 -DE/DX = 0.0 ! ! D118 D(37,15,16,17) -179.6528 -DE/DX = 0.0 ! ! D119 D(37,15,16,38) 0.1684 -DE/DX = 0.0 ! ! D120 D(15,16,17,18) 0.2291 -DE/DX = 0.0 ! ! D121 D(15,16,17,39) -179.8715 -DE/DX = 0.0 ! ! D122 D(38,16,17,18) -179.5923 -DE/DX = 0.0 ! ! D123 D(38,16,17,39) 0.3071 -DE/DX = 0.0 ! ! D124 D(16,17,18,13) -0.3097 -DE/DX = 0.0 ! ! D125 D(16,17,18,40) -179.7648 -DE/DX = 0.0 ! ! D126 D(39,17,18,13) 179.7904 -DE/DX = 0.0 ! ! D127 D(39,17,18,40) 0.3353 -DE/DX = 0.0 ! ! D128 D(7,19,20,21) -176.3471 -DE/DX = 0.0 ! ! D129 D(7,19,20,41) 3.794 -DE/DX = 0.0 ! ! D130 D(24,19,20,21) -0.1843 -DE/DX = 0.0 ! ! D131 D(24,19,20,41) 179.9567 -DE/DX = 0.0 ! ! D132 D(7,19,24,23) 176.0082 -DE/DX = 0.0 ! ! D133 D(7,19,24,45) -4.2998 -DE/DX = 0.0 ! ! D134 D(20,19,24,23) 0.0294 -DE/DX = 0.0 ! ! D135 D(20,19,24,45) 179.7214 -DE/DX = 0.0 ! ! D136 D(19,20,21,22) 0.373 -DE/DX = 0.0 ! ! D137 D(19,20,21,42) -179.707 -DE/DX = 0.0 ! ! D138 D(41,20,21,22) -179.7677 -DE/DX = 0.0 ! ! D139 D(41,20,21,42) 0.1523 -DE/DX = 0.0 ! ! D140 D(20,21,22,23) -0.4037 -DE/DX = 0.0 ! ! D141 D(20,21,22,43) 179.9256 -DE/DX = 0.0 ! ! D142 D(42,21,22,23) 179.6769 -DE/DX = 0.0 ! ! D143 D(42,21,22,43) 0.0061 -DE/DX = 0.0 ! ! D144 D(21,22,23,24) 0.2494 -DE/DX = 0.0 ! ! D145 D(21,22,23,44) -179.5169 -DE/DX = 0.0 ! ! D146 D(43,22,23,24) 179.9202 -DE/DX = 0.0 ! ! D147 D(43,22,23,44) 0.1539 -DE/DX = 0.0 ! ! D148 D(22,23,24,19) -0.0631 -DE/DX = 0.0 ! ! D149 D(22,23,24,45) -179.759 -DE/DX = 0.0 ! ! D150 D(44,23,24,19) 179.705 -DE/DX = 0.0 ! ! D151 D(44,23,24,45) 0.0091 -DE/DX = 0.0 ! ! D152 D(7,25,26,27) 177.868 -DE/DX = 0.0 ! ! D153 D(7,25,26,46) -1.5176 -DE/DX = 0.0 ! ! D154 D(30,25,26,27) 1.0321 -DE/DX = 0.0 ! ! D155 D(30,25,26,46) -178.3535 -DE/DX = 0.0 ! ! D156 D(7,25,30,29) -178.8035 -DE/DX = 0.0 ! ! D157 D(7,25,30,50) 0.3031 -DE/DX = 0.0 ! ! D158 D(26,25,30,29) -1.8427 -DE/DX = 0.0 ! ! D159 D(26,25,30,50) 177.2639 -DE/DX = 0.0 ! ! D160 D(25,26,27,28) 0.3226 -DE/DX = 0.0 ! ! D161 D(25,26,27,47) -179.6148 -DE/DX = 0.0 ! ! D162 D(46,26,27,28) 179.7163 -DE/DX = 0.0 ! ! D163 D(46,26,27,47) -0.2211 -DE/DX = 0.0 ! ! D164 D(26,27,28,29) -0.8907 -DE/DX = 0.0 ! ! D165 D(26,27,28,48) 179.7873 -DE/DX = 0.0 ! ! D166 D(47,27,28,29) 179.0462 -DE/DX = 0.0 ! ! D167 D(47,27,28,48) -0.2758 -DE/DX = 0.0 ! ! D168 D(27,28,29,30) 0.0835 -DE/DX = 0.0 ! ! D169 D(27,28,29,49) -179.2173 -DE/DX = 0.0 ! ! D170 D(48,28,29,30) 179.4059 -DE/DX = 0.0 ! ! D171 D(48,28,29,49) 0.1051 -DE/DX = 0.0 ! ! D172 D(28,29,30,25) 1.2961 -DE/DX = 0.0 ! ! D173 D(28,29,30,50) -177.8061 -DE/DX = 0.0 ! ! D174 D(49,29,30,25) -179.3988 -DE/DX = 0.0 ! ! D175 D(49,29,30,50) 1.4991 -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 0.508214D+01 0.129175D+02 0.430882D+02 x 0.501251D+01 0.127405D+02 0.424978D+02 y -0.832272D+00 -0.211542D+01 -0.705629D+01 z 0.100866D+00 0.256376D+00 0.855178D+00 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 0.677877D+03 0.100451D+03 0.111767D+03 aniso 0.147637D+03 0.218775D+02 0.243420D+02 xx 0.726583D+03 0.107668D+03 0.119797D+03 yx -0.707305D+02 -0.104812D+02 -0.116619D+02 yy 0.660116D+03 0.978191D+02 0.108838D+03 zx -0.107868D+02 -0.159843D+01 -0.177850D+01 zy -0.179921D+02 -0.266615D+01 -0.296649D+01 zz 0.646931D+03 0.958653D+02 0.106665D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.32171466 -1.61654790 -2.55041384 16 2.89635285 1.18757594 -5.11845751 16 1.71544708 -0.45444216 -8.45456234 16 -2.12619243 -0.08256847 -8.45018235 16 -3.46557827 -2.65482655 -5.85315948 16 -3.42293820 -0.93478542 -2.41305619 15 0.11680219 1.07810275 2.19874690 6 -0.85123953 -4.92740588 3.50817652 6 1.64321798 -5.49507356 2.58601262 6 1.35934023 -6.64515514 0.13952864 6 -1.25139196 -6.74710640 -0.47384024 6 -2.63126824 -5.66699681 1.61790835 6 -2.83397803 2.15362279 3.62822770 6 -4.95358814 0.56702220 3.81095604 6 -7.16337826 1.41196787 5.00242421 6 -7.26869126 3.84615728 6.02485604 6 -5.15960708 5.44475859 5.85789531 6 -2.96025691 4.60924269 4.66378839 6 1.14845995 3.86084386 0.44252350 6 -0.66375303 5.18241554 -0.99700292 6 0.05315284 7.23925913 -2.49059790 6 2.58815476 7.99692017 -2.58075678 6 4.39898145 6.69658618 -1.15699473 6 3.68833644 4.63872176 0.34668514 6 2.30525476 0.71024616 4.85617717 6 1.58361334 1.16615916 7.37542121 6 3.30576246 0.77636925 9.35039014 6 5.76054883 -0.05651544 8.83874790 6 6.48992964 -0.53754397 6.33684734 6 4.77102579 -0.18238580 4.36526413 1 -1.29855394 -4.02689428 5.30887574 1 3.41243529 -5.18109362 3.58408705 1 2.90565913 -7.21048732 -1.09617103 1 -2.06468675 -7.43510157 -2.23306874 1 -4.67375473 -5.44021691 1.71009263 1 -4.88935466 -1.32504797 2.99332747 1 -8.80337966 0.16269472 5.11745204 1 -8.99351133 4.50716103 6.94913188 1 -5.23214252 7.34720562 6.65791988 1 -1.31451213 5.85676985 4.54189210 1 -2.64496718 4.59933460 -0.94318687 1 -1.37504213 8.24953021 -3.58828727 1 3.14887256 9.60411670 -3.75075529 1 6.37818316 7.28480187 -1.20494012 1 5.12609827 3.65378890 1.44874851 1 -0.32636769 1.80867131 7.81815598 1 2.71188149 1.12788197 11.29702094 1 7.09947129 -0.35179265 10.38331165 1 8.39691718 -1.21229256 5.92021492 1 5.32397847 -0.62424825 2.42106403 45 -0.15240827 -2.68552963 0.06461152 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.508214D+01 0.129175D+02 0.430882D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.508214D+01 0.129175D+02 0.430882D+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 0.677877D+03 0.100451D+03 0.111767D+03 aniso 0.147637D+03 0.218775D+02 0.243420D+02 xx 0.653001D+03 0.967647D+02 0.107665D+03 yx 0.160790D+02 0.238266D+01 0.265106D+01 yy 0.633317D+03 0.938479D+02 0.104420D+03 zx 0.289682D+00 0.429265D-01 0.477621D-01 zy -0.573941D+02 -0.850492D+01 -0.946300D+01 zz 0.747313D+03 0.110740D+03 0.123215D+03 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX3-3-15\Freq\RMN15L\def2TZVPP\C23H20P1Rh1S6\RZEPA\05-Mar-202 6\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15L/def2TZVPP Freq\\VAYFAC\\0,1\S,-1.3855023963,-0.3335340211,-1.9005705016\S,-2.501 2089351,1.2982210662,-1.4625278262\S,-4.4088660773,0.642288633,-1.0235 164253\S,-4.4692198536,0.5115550623,1.0138131829\S,-3.3620478795,-1.15 11426258,1.5172385796\S,-1.4213665528,-0.5594180353,1.6801730006\P,1.2 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NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 6 days 8 hours 47 minutes 22.6 seconds. Elapsed time: 0 days 4 hours 49 minutes 30.1 seconds. File lengths (MBytes): RWF= 7768 Int= 0 D2E= 0 Chk= 168 Scr= 16 Normal termination of Gaussian 16 at Thu Mar 5 16:55:27 2026.