Gaussian 16 GINC-C0087 RABBANI15 Checking optimization ES64L-G16RevC.02 18-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 35 35 145 146 1023 (5D, 7F) def2TZVP 99 99 C1[X(CH5Mo6O22Pt)] C1[X(CH5Mo6O22Pt)] UM06L def2TZVP FOpt #p opt freq m06l/Def2TZVP scf=(xqc,intrep,maxconventionalcycle=350) 1134.7155000000002 -2 2 AuxInfo=1/1/N:31,33;2;3;21;4;5;6;7;10;32;15;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.2,2.1;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:35nPtMoMoMoMoMoOO1O1OOOO1OO3O1O1O1HHMoOO1O1O1O1OO1O1HC3OO1HH/rB:;;;;s1;s6;s2;s3;s4;s3s5;s2s6;s5;s5;s1s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s5;s31;s32;s31;/rC:-.759,-1.68,-.611;4.234,.071,.57;2,2.285,-.707;-1.647,.491,2.575;-1.363,1.756,-1.33;1.844,-2.173,-.09;1.795,-.097,.273;5.927,.038,.37;1.504,2.763,.852;.291,.696,2.466;.542,1.621,-1.678;3.733,-1.689,.17;-1.311,1.322,.365;-3.411,1.242,-1.16;-1.093,-1.389,1.388;3.959,.489,2.193;1.453,-3.183,1.222;2.051,-3.095,-1.507;.572,1.599,2.251;-.546,-1.971,1.927;-3.936,-.132,-.089;-3.39,.124,1.642;-1.812,-.482,3.955;-5.638,-.294,-.147;-3.192,-1.57,-.753;-2.028,2.066,3.087;3.713,1.447,-.657;-1.615,3.421,-1.469;2.382,3.723,-1.528;1.179,.088,1.022;-.432,-1.982,-2.375;-1.674,.838,-3.007;-.238,-3.019,-2.737;-2.437,.249,-3.002;-.426,-1.165,-3.066;/R:/0/N:31,3,2,21,5,4,6,33,9,29,8,16,24,25,32,13,28,10,23,26,7,17,18,27,11,14,22,12,15,1/E:(9,10)(11,12)(13,14)(16,17)(19,20)(22,23)/CRV:1.3,8.1,9.1,10.1,11.1,12.1,13.1,14.1,16.1,17.1,19.1,20.1,22.1,23.1,29.3,30.3 g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.3243401/Gau-3211213.inp" -scrdir="/tmp/slurmtmp.3243401/" nprocshared=28 mem=110gb chk=01.chk #p opt freq m06l/Def2TZVP scf=(xqc,intrep,maxconventionalcycle=350) 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=101,11=2,25=1,30=1,71=1,74=-53/1,2,3 4//1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 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=101,11=2,25=1,30=1,71=1,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 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 Checking optimization 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 195 98 98 98 98 98 16 16 16 16 16 16 16 16 16 16 16 16 1 1 98 16 16 16 16 16 16 16 16 1 12 16 16 1 1 194.9648000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 6 6 6 6 7 10 14 15 21 21 21 31 31 32 6 15 31 8 12 16 27 9 11 27 29 10 22 23 26 11 13 14 28 32 7 12 17 18 30 19 21 20 22 24 25 33 35 34 2.7 2.0475 1.8193 1.7051 1.8731 1.6984 1.9158 1.7044 1.8734 1.9076 1.6994 1.9519 2.0108 1.6966 1.6994 1.9412 1.7505 2.1183 1.6897 1.9369 2.1081 1.9673 1.7013 1.7032 0.9873 0.9698 1.8195 0.9636 1.833 1.7107 1.7499 1.1154 1.07 0.9639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 6 8 8 8 12 12 16 9 9 9 11 11 27 10 10 10 22 22 23 11 11 11 11 13 13 13 14 14 28 1 1 1 1 7 7 7 12 12 17 6 4 3 2 5 1 14 14 14 22 22 24 4 2 1 1 33 5 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 10 11 12 14 15 21 21 21 21 21 21 22 27 31 31 31 32 15 31 12 16 27 16 27 27 11 27 29 27 29 29 22 23 26 23 26 26 13 14 28 32 14 28 32 28 32 32 7 12 17 18 12 17 18 17 18 18 30 19 5 6 21 20 22 24 25 24 25 25 21 3 33 35 35 34 89.7034 89.0549 102.8464 106.1185 102.0518 113.0799 117.7329 113.0311 110.305 111.1335 105.6648 123.8314 102.9716 100.5173 148.6419 101.667 98.1689 100.8618 96.5812 105.3467 97.3075 161.1313 101.545 88.2463 83.7338 109.1718 136.5212 95.8262 78.4194 111.8295 80.2706 154.9973 92.0424 93.1801 75.9528 116.5197 132.7806 105.3563 97.2638 110.3749 109.2493 113.4438 130.2548 121.0787 120.6259 111.5729 111.3737 109.7937 105.9334 109.9743 110.27 109.4096 136.2084 125.2043 120.0192 120.0267 119.9542 114.3437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 15 15 1 1 31 31 6 6 -1 -2 178.7583 estimate D2E/DX2|estimate D2E/DX2 178.8238 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 15 15 15 15 31 31 31 31 6 6 6 8 16 27 8 12 16 9 27 29 9 11 29 22 23 26 10 23 26 13 14 28 32 11 13 28 32 11 13 14 28 1 12 17 18 1 7 17 18 5 5 5 14 24 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 14 14 14 21 21 21 31 6 6 6 6 6 6 6 6 15 31 31 12 12 12 27 27 27 11 11 11 27 27 27 10 10 10 22 22 22 11 11 11 11 14 14 14 14 32 32 32 32 7 7 7 7 12 12 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 1180 A 1023 A 1696 1180 5191.4525277082 35 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 79 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00284 0.00363 0.00485 0.00706 0.00872 0.00995 0.01194 0.01365 0.01711 0.02196 0.02501 0.02882 0.03926 0.03965 0.04638 0.05334 0.05845 0.06795 0.07445 0.07897 0.08750 0.09022 0.09910 0.10237 0.10523 0.11376 0.11527 0.11805 0.12858 0.13099 0.13250 0.13745 0.13946 0.14446 0.14761 0.15220 0.15427 0.15733 0.16137 0.16677 0.17101 0.17418 0.17823 0.18071 0.18524 0.19047 0.19732 0.19834 0.19973 0.20366 0.20487 0.21207 0.21488 0.21639 0.22333 0.22724 0.23233 0.23949 0.24430 0.24735 0.25560 0.25803 0.26268 0.27497 0.28045 0.28488 0.29148 0.29943 0.31733 0.32888 0.36485 0.36712 0.38842 0.40576 0.42358 0.44193 0.45301 0.45330 0.45710 0.46006 0.46204 0.46392 0.46532 0.47702 0.47894 0.49961 0.53768 0.55049 0.55239 0.59732 0.72325 1.15011 1.32891 3.41798 5.42574 7.94345 13.66874 28.69542 -2.19164869e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 4.92516 4.10545 3.69365 3.21915 3.55196 3.20740 3.60207 3.23051 3.45479 3.60602 3.21647 3.68290 3.87035 3.20359 3.21806 3.83357 3.31665 3.89068 3.19331 3.57587 4.09870 3.68748 3.21750 3.22658 1.86995 1.83744 3.46114 1.82520 3.43839 3.22173 3.34666 2.29638 2.12985 1.85050 1.60070 1.53998 1.79164 1.85770 1.79492 1.94547 2.09594 1.94807 1.92915 1.94994 1.85961 2.03320 1.85859 1.81932 2.57665 1.79480 1.72287 1.78399 1.64046 1.84134 1.56811 2.83863 1.73776 1.49836 1.50042 1.96846 2.34923 1.70317 1.48609 1.96346 1.05654 2.27082 1.82059 1.69647 1.34590 1.85686 2.46121 1.96166 1.75205 1.92395 1.95252 1.98300 2.36344 2.13700 1.97300 1.90504 1.93794 1.90803 1.84560 1.89829 1.96053 1.91260 2.30693 2.28802 2.22944 2.01863 2.03463 2.09295 3.14068 3.13349 -1.48622 -2.11154 0.27609 2.24969 1.66347 1.03815 -2.85740 -0.88380 -0.14130 2.90234 -0.27405 -3.09780 1.20314 -1.12274 -2.69521 1.61466 -0.71014 0.26330 2.51345 -1.74983 0.50286 -1.73723 2.50426 1.46653 -2.37518 -0.48685 -0.16595 -2.60945 1.80953 -0.82163 -2.14563 1.15226 3.10944 0.69917 -0.63486 -2.59790 1.72889 1.27271 -0.22267 -1.60958 2.99439 1.47035 -2.14840 -0.23059 2.55271 0.70970 0.15956 -1.63184 2.60726 1.27705 -2.91167 -0.85396 -1.16748 3.01545 0.89518 3.10652 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00005 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00004 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00004 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00000 -0.00007 0.00001 -0.00004 -0.00001 0.00002 0.00004 -0.00001 0.00004 -0.00001 -0.00000 0.00000 -0.00008 -0.00001 0.00004 -0.00000 0.00003 -0.00007 0.00004 0.00000 -0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00006 0.00008 0.00001 0.00007 -0.00005 -0.00005 -0.00003 0.00001 0.00009 -0.00003 -0.00001 -0.00002 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00004 -0.00001 0.00002 -0.00017 0.00011 -0.00002 -0.00002 -0.00006 0.00010 0.00006 -0.00006 -0.00005 0.00002 0.00011 -0.00003 0.00003 0.00005 0.00003 -0.00002 -0.00006 -0.00005 0.00001 -0.00010 -0.00003 -0.00002 0.00009 0.00004 -0.00002 0.00004 -0.00000 -0.00001 -0.00000 -0.00003 0.00000 0.00000 -0.00008 0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00000 -0.00003 0.00004 0.00001 0.00002 -0.00003 0.00004 0.00002 0.00002 0.00003 -0.00008 -0.00011 0.00018 0.00014 0.00030 0.00005 -0.00008 0.00009 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3.21806 3.83342 3.31665 3.89080 3.19331 3.57587 4.09867 3.68754 3.21749 3.22658 1.86995 1.83743 3.46110 1.82520 3.43841 3.22174 3.34667 2.29637 2.12987 1.85048 1.60072 1.53997 1.79169 1.85771 1.79495 1.94544 2.09596 1.94802 1.92917 1.95001 1.85960 2.03312 1.85859 1.81932 2.57666 1.79479 1.72284 1.78399 1.64049 1.84134 1.56818 2.83856 1.73785 1.49837 1.50038 1.96842 2.34928 1.70315 1.48602 1.96345 1.05656 2.27094 1.82054 1.69652 1.34593 1.85688 2.46121 1.96157 1.75203 1.92395 1.95248 1.98294 2.36336 2.13705 1.97302 1.90505 1.93794 1.90804 1.84559 1.89831 1.96052 1.91261 2.30692 2.28797 2.22948 2.01859 2.03463 2.09305 3.14069 3.13347 -1.48624 -2.11142 0.27612 2.24974 1.66348 1.03829 -2.85735 -0.88373 -0.14131 2.90223 -0.27416 -3.09757 1.20335 -1.12243 -2.69515 1.61462 -0.71008 0.26346 2.51366 -1.74966 0.50279 -1.73732 2.50421 1.46658 -2.37513 -0.48682 -0.16585 -2.60933 1.80964 -0.82172 -2.14587 1.15216 3.10932 0.69926 -0.63495 -2.59795 1.72887 1.27266 -0.22282 -1.60959 2.99443 1.47036 -2.14825 -0.23052 2.55287 0.70939 0.15935 -1.63208 2.60706 1.27704 -2.91167 -0.85395 -1.16753 3.01540 0.89511 3.10652 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.000414 0.000113 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.046293e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 6 6 6 6 7 10 14 15 21 21 21 31 31 32 6 15 31 8 12 16 27 9 11 27 29 10 22 23 26 11 13 14 28 32 7 12 17 18 30 19 21 20 22 24 25 33 35 34 2.6063 2.1725 1.9546 1.7035 1.8796 1.6973 1.9061 1.7095 1.8282 1.9082 1.7021 1.9489 2.0481 1.6953 1.7029 2.0286 1.7551 2.0589 1.6898 1.8923 2.1689 1.9513 1.7026 1.7074 0.9895 0.9723 1.8316 0.9659 1.8195 1.7049 1.771 1.2152 1.1271 0.9792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 6 8 8 8 12 12 16 9 9 9 11 11 27 10 10 10 22 22 23 11 11 11 11 13 13 13 14 14 28 1 1 1 1 7 7 7 12 12 17 6 4 3 2 5 1 14 14 14 22 22 24 4 2 1 1 33 5 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 10 11 12 14 15 21 21 21 21 21 21 22 27 31 31 31 32 15 31 12 16 27 16 27 27 11 27 29 27 29 29 22 23 26 23 26 26 13 14 28 32 14 28 32 28 32 32 7 12 17 18 12 17 18 17 18 18 30 19 5 6 21 20 22 24 25 24 25 25 21 3 33 35 35 34 91.7131 88.2343 102.6536 106.4384 102.8412 111.4675 120.0886 111.616 110.5319 111.7232 106.548 116.494 106.4895 104.2392 147.6311 102.8345 98.713 102.2152 93.9916 105.5013 89.846 162.6416 99.5666 85.85 85.9675 112.7842 134.6012 97.5845 85.1469 112.4982 60.5353 130.1086 104.312 97.2005 77.1144 106.3903 141.0167 112.3947 100.3849 110.2341 111.871 113.6174 135.4151 122.4409 113.0445 109.1507 111.036 109.3221 105.7452 108.7643 112.3302 109.5838 132.1771 131.0939 127.7377 115.6588 116.5759 119.9175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 15 1 31 6 -1 179.9475 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 15 15 15 15 31 31 31 31 6 6 6 8 16 27 8 12 16 9 27 29 9 11 29 22 23 26 10 23 26 13 14 28 32 11 13 28 32 11 13 14 28 1 12 17 18 1 7 17 18 5 5 5 14 24 25 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 14 14 14 21 21 21 6 6 6 6 6 6 6 6 15 31 31 12 12 12 27 27 27 11 11 11 27 27 27 10 10 10 22 22 22 11 11 11 11 14 14 14 14 32 32 32 32 7 7 7 7 12 12 12 12 21 21 21 22 22 22 7 12 17 18 7 12 17 18 20 33 35 6 6 6 3 3 3 5 5 5 2 2 2 19 19 19 21 21 21 3 3 3 3 21 21 21 21 34 34 34 34 30 30 30 30 2 2 2 2 22 24 25 4 4 4 -85.1543 -120.9825 15.8188 128.898 95.3099 59.4817 -163.717 -50.6379 -8.096 166.2919 -15.7018 -177.4909 68.9348 -64.3284 -154.4239 92.5131 -40.6877 15.086 144.0098 -100.2577 28.8118 -99.5361 143.4833 84.0262 -136.0876 -27.8942 -9.5083 -149.5102 103.6784 -47.0762 -122.9357 66.0198 178.158 40.0596 -36.3749 -148.8489 99.0579 72.9211 -12.7582 -92.2222 171.5657 84.245 -123.0944 -13.2118 146.2597 40.6631 9.142 -93.4975 149.3853 73.1696 -166.8263 -48.9285 -66.8918 172.7728 51.2901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1134.7155000000002 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AuxInfo=1/1/N:31,33;2;3;21;4;5;6;7;10;32;15;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.2,2.1;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:35nPtMoMoMoMoMoOO1O1OOOO1OO3O1O1O1HHMoOO1O1OO1OO1O1HC3OO1HH/rB:;;;;s1;s6;s2;s3;s4;s3s5;s2s6;s5;s5;s1s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s1s21;s4;s2s3;s5;s3;s7;s1;s5;s31;s32;s31;/rC:-.3074,-1.2542,-.8991;4.105,.1915,.3857;1.6521,2.6264,.0534;-1.7818,-.4564,2.5402;-1.7603,2.0528,-.8222;2.0284,-2.3151,-.4391;1.609,-.3093,.2717;5.7626,.444,.0846;1.2018,2.3961,1.6864;.1225,-.0528,2.634;.2426,2.2738,-1.0562;3.7965,-1.4908,-.3937;-1.4784,.9896,.5454;-3.6679,1.2784,-.8453;-1.0505,-1.89,1.0409;3.9262,.1367,2.0727;1.7646,-3.3576,.8809;2.1445,-3.213,-1.8868;.3211,.8985,2.6023;-.3983,-2.4691,1.4558;-3.7245,-.501,-.4151;-3.4314,-.7527,1.3629;-1.9739,-1.646,3.7326;-5.2591,-1.1287,-.8122;-2.488,-1.2773,-1.4174;-2.3842,.9798,3.2289;3.2974,1.7508,-.3557;-2.1639,3.6261,-.3558;2.0038,4.2824,-.1235;1.1417,-.3176,1.144;.3579,-.6967,-2.6503;-1.8149,1.8175,-2.699;-.2879,-.2927,-3.5972;-1.4821,.9869,-3.097;1.4772,-.7269,-2.7795;/R:/0/N:31,3,2,21,5,4,6,33,9,29,8,16,24,32,13,28,10,23,26,7,17,18,27,11,12,14,22,25,15,1/E:(9,10)(11,12)(15,16)(18,19)(21,22)/CRV:1.3,8.1,9.1,10.1,11.1,12.1,13.1,15.1,16.1,18.1,19.1,21.1,22.1,29.3 0.0915589 0.0549917 0.0486115 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1135 1129 1135 1135 1135 MxSgAt= 35 MxSgA2= 35. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1135 1123 1123 1135 1135 MxSgAt= 35 MxSgA2= 35. 1 0.7545 -0.0245 -2.852 -1.018 -0.951 0.3263 -0.2539 0.9105 0.0253 2.945 1.051 0.982 0.8935 -0.2316 -0.3848 -0.5964 0.7996 0.0711 -0.187 -0.2245 0.9564 0.7806 0.557 0.2834 -0.0015 -8.0E-4 0.0023 0.052 0.027 -0.08 0.019 0.01 -0.028 0.017 0.009 -0.027 2 Mo 95 -0.6108 0.2714 0.7438 0.648 -0.3684 0.6666 0.4549 0.8892 0.0492 -0.0013 -8.0E-4 0.002 0.044 0.027 -0.071 0.016 0.01 -0.025 0.015 0.009 -0.024 3 Mo 95 0.9585 0.2263 0.1737 -0.0567 0.7479 -0.6614 -0.2795 0.6241 0.7296 -0.0019 -0.001 0.0029 0.067 0.033 -0.101 0.024 0.012 -0.036 0.022 0.011 -0.034 4 Mo 95 0.9066 0.3223 -0.2724 0.2349 0.1507 0.9603 -0.3505 0.9346 -0.061 -0.0029 -0.0012 0.0041 0.102 0.042 -0.143 0.036 0.015 -0.051 0.034 0.014 -0.048 5 Mo 95 -0.3108 0.1025 0.9449 0.0122 0.9945 -0.1039 0.9504 0.0208 0.3104 -0.0207 0.0038 0.0169 0.722 -0.132 -0.59 0.258 -0.047 -0.211 0.241 -0.044 -0.197 6 Mo 95 -0.5163 -0.0551 0.8546 -0.113 0.9936 -0.0042 0.8489 0.0987 0.5192 -0.053 -0.0517 0.1047 3.838 3.74 -7.578 1.37 1.334 -2.704 1.28 1.247 -2.528 7 O 17 0.062 0.9822 -0.1771 0.3133 0.1493 0.9378 0.9476 -0.1136 -0.2985 -0.0018 1.0E-4 0.0016 0.128 -0.009 -0.118 0.046 -0.003 -0.042 0.043 -0.003 -0.039 8 O 17 -0.5926 -0.1057 0.7985 0.7513 -0.4299 0.5007 0.2904 0.8967 0.3341 -0.0016 5.0E-4 0.0011 0.113 -0.037 -0.076 0.04 -0.013 -0.027 0.038 -0.012 -0.025 9 O 17 -0.4025 0.7721 -0.4918 0.8682 0.1516 -0.4726 0.2903 0.6171 0.7313 -0.001 -8.0E-4 0.0019 0.074 0.061 -0.135 0.026 0.022 -0.048 0.025 0.02 -0.045 10 O 17 0.948 -0.3021 0.1001 -0.0941 0.0345 0.995 0.3041 0.9526 -0.0043 -0.0062 -0.0055 0.0116 0.448 0.395 -0.842 0.16 0.141 -0.301 0.149 0.132 -0.281 11 O 17 0.6996 -0.6969 0.1577 0.08 0.2957 0.9519 0.7101 0.6533 -0.2626 -0.0191 -0.015 0.0341 1.381 1.086 -2.467 0.493 0.387 -0.88 0.461 0.362 -0.823 12 O 17 -0.0074 -0.2219 0.975 0.9998 0.0179 0.0117 -0.0201 0.9749 0.2217 -0.0277 -0.0263 0.054 2.002 1.904 -3.906 0.714 0.68 -1.394 0.668 0.635 -1.303 13 O 17 0.5777 0.7774 -0.2488 0.8162 -0.5507 0.1747 0.0012 0.3041 0.9527 -0.0036 -9.0E-4 0.0045 0.259 0.069 -0.327 0.092 0.024 -0.117 0.086 0.023 -0.109 14 O 17 -0.1722 0.975 -0.1407 0.7527 0.2223 0.6197 -0.6354 -8.0E-4 0.7721 -0.1174 -0.1151 0.2325 8.495 8.33 -16.825 3.031 2.972 -6.004 2.834 2.779 -5.612 15 O 17 0.7805 -0.0406 -0.6238 0.5725 0.4474 0.6871 -0.2512 0.8934 -0.3724 -0.0053 -0.0028 0.0081 0.381 0.205 -0.587 0.136 0.073 -0.209 0.127 0.068 -0.196 16 O 17 0.9957 0.0782 -0.0489 -0.0415 0.8538 0.519 0.0824 -0.5147 0.8534 -0.0312 -0.0013 0.0325 2.258 0.091 -2.349 0.806 0.032 -0.838 0.753 0.03 -0.783 17 O 17 0.9823 -0.0997 0.1587 0.0731 0.9834 0.1659 -0.1726 -0.1514 0.9733 -0.0276 0.0011 0.0265 1.995 -0.078 -1.917 0.712 -0.028 -0.684 0.665 -0.026 -0.639 18 O 17 -0.1728 -0.6626 0.7288 0.9696 -0.2447 0.0074 0.1735 0.7079 0.6847 -0.0012 -9.0E-4 0.0021 -0.628 -0.466 1.094 -0.224 -0.166 0.39 -0.209 -0.156 0.365 19 H 1 0.5702 0.7852 0.2415 0.7476 -0.3741 -0.5488 0.3406 -0.4934 0.8003 -0.01 -0.0018 0.0118 -5.344 -0.95 6.294 -1.907 -0.339 2.246 -1.783 -0.317 2.099 20 H 1 0.4718 0.8698 0.1446 0.1643 -0.2479 0.9548 0.8663 -0.4267 -0.2598 -0.0014 -0.0012 0.0026 0.05 0.04 -0.09 0.018 0.014 -0.032 0.017 0.013 -0.03 21 Mo 95 0.0438 0.9306 -0.3634 0.5998 0.2664 0.7545 0.7989 -0.251 -0.5465 -0.0034 -0.0 0.0034 0.245 0.002 -0.247 0.087 0.001 -0.088 0.082 0.001 -0.082 22 O 17 0.7679 -0.3912 0.5072 0.64 0.4351 -0.6333 0.027 0.8109 0.5845 -0.0051 -0.004 0.0091 0.367 0.289 -0.657 0.131 0.103 -0.234 0.123 0.097 -0.219 23 O 17 0.343 0.8338 0.4327 -0.0132 -0.4563 0.8897 0.9392 -0.3109 -0.1454 -0.0026 6.0E-4 0.002 0.189 -0.044 -0.145 0.067 -0.016 -0.052 0.063 -0.015 -0.048 24 O 17 0.5669 -0.3315 0.7542 0.0539 0.9284 0.3676 0.8221 0.1677 -0.5442 -0.0103 -0.008 0.0184 0.747 0.581 -1.328 0.266 0.207 -0.474 0.249 0.194 -0.443 25 O 17 0.5942 0.6167 -0.5163 0.4828 0.24 0.8422 -0.6433 0.7497 0.1551 -0.0046 -0.0022 0.0068 0.333 0.162 -0.495 0.119 0.058 -0.177 0.111 0.054 -0.165 26 O 17 -0.5012 0.6188 -0.6049 0.6551 0.7281 0.2019 -0.5653 0.2951 0.7703 -0.0024 -4.0E-4 0.0029 0.177 0.03 -0.207 0.063 0.011 -0.074 0.059 0.01 -0.069 27 O 17 -0.2002 0.5859 0.7853 0.9758 0.1907 0.1065 -0.0874 0.7876 -0.6099 -0.0079 -0.0062 0.0141 0.573 0.446 -1.019 0.204 0.159 -0.364 0.191 0.149 -0.34 28 O 17 0.8151 -0.255 -0.5202 0.449 0.8454 0.2892 0.3661 -0.4693 0.8036 -0.0011 4.0E-4 7.0E-4 0.082 -0.032 -0.049 0.029 -0.012 -0.018 0.027 -0.011 -0.016 29 O 17 -0.2483 0.8489 -0.4665 0.9686 0.2112 -0.1313 0.013 0.4845 0.8747 -0.0056 -2.0E-4 0.0058 -2.992 -0.091 3.083 -1.068 -0.032 1.1 -0.998 -0.03 1.028 30 H 1 0.9788 0.1132 0.1709 -0.0973 0.9903 -0.0989 -0.1804 0.0802 0.9803 -0.0954 -0.0386 0.134 -12.806 -5.18 17.986 -4.569 -1.848 6.418 -4.272 -1.728 6.0 31 C 13 0.8183 0.5521 0.1598 -0.4794 0.8091 -0.34 -0.317 0.2016 0.9267 -0.0114 -0.0031 0.0144 0.823 0.222 -1.045 0.294 0.079 -0.373 0.274 0.074 -0.348 32 O 17 -0.2063 0.9549 0.2135 0.9671 0.1657 0.193 -0.1489 -0.2463 0.9577 -0.7466 -0.6826 1.4292 54.023 49.392 -103.414 19.277 17.624 -36.901 18.02 16.475 -34.495 33 O 17 -0.5215 -0.1251 0.844 0.4863 0.7692 0.4145 0.7011 -0.6266 0.3403 -0.0023 -0.0022 0.0044 -1.201 -1.153 2.355 -0.429 -0.412 0.84 -0.401 -0.385 0.785 34 H 1 -3.26767151e-01 -8.75539520e-01 -1.73512027e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 78 42 42 42 42 42 8 8 8 8 8 8 8 8 8 8 8 8 1 1 42 8 8 8 8 8 8 8 8 1 6 8 8 1 1 -0.006385618 0.009938586 0.040446620 -0.000324258 -0.002792500 -0.000479654 0.002526948 -0.000008860 0.001882882 0.002108191 -0.006994672 0.000251925 -0.001356637 0.003334375 0.005427057 -0.001714874 -0.001950576 0.002394712 -0.001856018 0.001294640 -0.001558136 0.000674882 0.000181593 -0.000032043 0.000154463 -0.000025679 -0.000726214 0.000668481 0.000348925 -0.000344147 -0.001685273 -0.001442616 -0.001504833 0.002968059 0.002412045 0.000198803 0.000703370 0.000359475 -0.002785231 0.001255205 0.001349934 -0.001525692 -0.003214583 0.008224312 0.023983667 -0.000165803 0.000282792 0.000666942 -0.000364059 -0.000676611 0.000032464 0.002428081 0.002065845 0.002683064 0.000052314 0.000519113 0.000392050 -0.000940848 -0.000456948 0.001298414 0.001172871 -0.001639397 0.002337452 -0.001531483 0.000325641 -0.001654632 -0.000269304 0.000673128 0.000509501 -0.000425934 0.000079564 -0.000080272 0.000833541 -0.001066162 -0.001930228 -0.000336665 0.001951867 -0.000267607 -0.001301000 0.001139765 -0.000686119 0.000190128 -0.000418372 -0.000035083 -0.000205354 -0.000095592 -0.000150459 -0.000508936 -0.000182800 0.000900276 -0.018709692 0.145776938 0.028669974 -0.000151099 -0.002584468 -0.002847013 0.027452666 -0.193289390 -0.075307021 -0.000747905 0.000992126 0.000505988 -0.000993858 0.032373979 -0.020667405 0.193289390 0.025884991 (Enter /apps/gaussian/g16c02/g16/l716.exe) 1.1822 0.7625 0.7694 0.7545 0.7549 0.7550 0.7550 0.7547 0.7545 0.7549 0.7546 0.7547 0.7547 0.7542 0.7543 0.7545 0.7544 0.7542 0.7541 0.7542 0.7543 0.7544 0.7545 0.7545 0.7545 0.7544 0.7544 0.7545 0.7544 0.7545 0.7544 0.7544 0.7543 0.7543 0.7543 0.7542 0.7542 0.7542 0.7543 0.7545 0.7546 0.7546 0.7549 0.7548 0.7549 0.7549 0.7551 0.7550 0.7550 0.7550 0.7550 0.7550 0.7549 0.7549 0.7549 0.7550 0.7549 0.7550 0.7550 0.7549 0.7549 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7549 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 open 1 1 1 -2226.82006553248 -2226.82006609670 -0.000000564221 -2226.82006572244 0.000000374256 -2226.82006611233 -0.000000389887 -2226.82006612142 -0.000000009094 -2226.82006612647 -0.000000005051 -2226.82006612740 -0.000000000930 -2226.82006612753 -0.000000000124 -2226.82006612754 -0.000000000010 -2226.82006613 9 0.7550 1.871557628793e+03 -1.559103912448e+04 6.275905194315e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761121640 LenY= 14759728060 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7550 (Enter /apps/gaussian/g16c02/g16/l716.exe) -0.0486 -5.661 -2.020 -1.888 -0.0392 -0.5605 0.8273 0.0847 9.862 3.519 3.290 0.7283 0.5508 0.4076 -0.4881 0.6327 0.6013 0.0883 -0.6496 0.7552 0.8683 0.4217 0.2611 -0.0051 -0.0027 0.0078 0.178 0.093 -0.271 0.064 0.033 -0.097 0.059 0.031 -0.091 2 Mo 95 -0.4345 0.0016 0.9007 0.8899 -0.1532 0.4296 0.1386 0.9882 0.0651 -0.002 -0.0016 0.0036 0.069 0.055 -0.124 0.025 0.02 -0.044 0.023 0.018 -0.041 3 Mo 95 -0.0469 0.9533 -0.2985 0.878 0.1818 0.4427 -0.4763 0.2413 0.8455 -0.0019 -0.0011 0.003 0.067 0.038 -0.105 0.024 0.014 -0.037 0.022 0.013 -0.035 4 Mo 95 -0.2483 -0.1142 0.9619 0.8526 0.4455 0.273 -0.4597 0.888 -0.0132 -0.0021 -0.0013 0.0034 0.074 0.045 -0.119 0.026 0.016 -0.043 0.025 0.015 -0.04 5 Mo 95 -0.1816 -0.0085 0.9833 0.7854 0.6004 0.1503 -0.5917 0.7996 -0.1023 -0.0504 0.024 0.0263 1.76 -0.839 -0.92 0.628 -0.3 -0.328 0.587 -0.28 -0.307 6 Mo 95 -0.4727 -0.1961 0.8591 -0.3174 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44.30903 44.39945 52.70045 85.18537 85.19805 85.20125 85.22322 85.23616 85.26893 284.92596 2-A. 3.28876575e-01 -4.58897377e-01 -1.16219422e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8359 -1.1664 -2.9540 3.2841 -406.5925 -356.4762 -344.9406 -1.5406 -0.3390 -0.2279 -37.2561 12.8602 24.3958 -1.5406 -0.3390 -0.2279 -85.9078 -156.6213 -98.3130 -37.7575 -16.8051 -25.2821 44.3100 2.0491 -1.0530 -20.0204 -14901.5367 -6727.6320 -4859.6606 -255.1297 -175.3555 57.4703 58.7009 139.4331 124.1925 -3311.8680 -2969.3344 -1845.4355 -14.7535 63.2758 34.4456 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -2226.8200661 0.754962 0. 0.750016 4.081E-9 6.258E-6 -27.6088942,10.2146672,17.394227,1.6592954,1.6601724,2.2658768 C01 [X(C1H5Mo6O22Pt1)] 0.2409066 -0.8100899 -0.9773231 0.000010017 -0.000007368 0.000012718 -0.000002544 0.000000609 -0.000005576 0.000008660 0.000012477 0.000005361 -0.000000382 -0.000004203 -0.000002363 0.000016630 0.000006660 0.000005427 0.000003128 0.000004303 -0.000025855 -0.000002472 0.000003549 0.000009133 0.000000398 0.000009099 0.000001096 -0.000003729 0.000002684 0.000000950 -0.000001150 -0.000005051 0.000003564 -0.000013136 -0.000012377 -0.000005173 0.000012168 0.000003831 0.000011239 -0.000006728 0.000006283 0.000001034 -0.000003074 -0.000009477 -0.000003201 -0.000001177 -0.000004354 -0.000006343 -0.000001284 0.000007161 -0.000000302 0.000004186 0.000005463 -0.000001758 0.000006552 0.000000310 -0.000000567 -0.000002781 0.000002113 0.000000810 0.000000524 -0.000001397 0.000000706 -0.000006281 -0.000004551 0.000003569 0.000001766 -0.000001808 -0.000004093 0.000002510 -0.000005956 0.000000479 0.000000986 -0.000008942 -0.000002182 0.000003734 -0.000006770 -0.000003156 -0.000006188 -0.000004152 0.000000448 -0.000015188 0.000009260 0.000005425 -0.000007187 -0.000002055 0.000002400 -0.000007013 0.000003293 0.000003243 0.000001534 0.000001965 -0.000003641 -0.000004399 0.000003255 0.000002105 -0.000000200 -0.000007114 0.000005256 0.000003618 0.000000929 -0.000007926 0.000000189 0.000001662 -0.000003372 0.000008314 0.000000671 0.000000546 1134.7155000000002 AuxInfo=1/1/N:31,33;2;3;21;4;5;6;7;10;32;15;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.2,2.1;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:35nPtMoMoMoMoMoOO1O1OOOO1OO3O1O1O1HHMoOO1O1OO1OO1O1HC3OO1HH/rB:;;;;s1;s6;s2;s3;s4;s3s5;s2s6;s5;s5;s1s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s1s21;s4;s2s3;s5;s3;s7;s1;s5;s31;s32;s31;/rC:-.4696,-1.4485,-.4593;4.0814,-.007,.1895;1.7647,2.3861,-.7915;-1.7157,.4525,2.6184;-1.7163,1.8245,-1.3464;1.819,-2.4881,.2294;1.5572,-.3365,.3097;5.7335,.0222,-.2247;1.3856,2.6914,.8472;.2117,.7264,2.5267;.2817,1.8189,-1.6978;3.6333,-1.819,-.0321;-1.4289,1.2049,.2703;-3.6654,1.2196,-1.0746;-1.1492,-1.415,1.6039;3.9862,.4617,1.818;1.5612,-3.0629,1.8112;1.8069,-3.7861,-.8799;.4649,1.607,2.2014;-.5124,-1.8881,2.155;-3.8063,-.3387,-.1226;-3.4381,-.064,1.638;-1.9173,-.3057,4.1213;-5.394,-.9439,-.2629;-2.6714,-1.4684,-.879;-2.195,2.0691,2.8563;3.3316,1.311,-.9655;-2.0006,3.4901,-1.368;2.2054,3.8818,-1.474;1.1356,-.0479,1.1571;.1373,-1.4938,-2.3167;-1.8808,1.0396,-3.0604;-.5308,-1.348,-3.3213;-1.6191,.106,-3.1972;1.2447,-1.6427,-2.4648;/R:/0/N:31,3,2,21,5,4,6,33,9,29,8,16,24,32,13,28,10,23,26,7,17,18,27,11,12,14,22,25,15,1/E:(9,10)(11,12)(15,16)(18,19)(21,22)/CRV:1.3,8.1,9.1,10.1,11.1,12.1,13.1,15.1,16.1,18.1,19.1,21.1,22.1,29.3 Gaussian 16 GINC-C0087 RABBANI15 Checking optimization ES64L-G16RevC.02 99 C1[X(CH5Mo6O22Pt)] UM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM06L/def2TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1134.7155000000002 AuxInfo=1/1/N:31,33;2;3;21;4;5;6;7;10;32;15;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.2,2.1;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:35nPtMoMoMoMoMoOO1O1OOOO1OO3O1O1O1HHMoOO1O1OO1OO1O1HC3OO1HH/rB:;;;;s1;s6;s2;s3;s4;s3s5;s2s6;s5;s5;s1s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s1s21;s4;s2s3;s5;s3;s7;s1;s5;s31;s32;s31;/rC:-.4696,-1.4485,-.4593;4.0814,-.007,.1895;1.7647,2.3861,-.7915;-1.7157,.4525,2.6184;-1.7163,1.8245,-1.3464;1.819,-2.4881,.2294;1.5572,-.3365,.3097;5.7335,.0222,-.2247;1.3856,2.6914,.8472;.2117,.7264,2.5267;.2817,1.8189,-1.6978;3.6333,-1.819,-.0321;-1.4289,1.2049,.2703;-3.6654,1.2196,-1.0746;-1.1492,-1.415,1.6039;3.9862,.4617,1.818;1.5612,-3.0629,1.8112;1.8069,-3.7861,-.8799;.4649,1.607,2.2014;-.5124,-1.8881,2.155;-3.8063,-.3387,-.1226;-3.4381,-.064,1.638;-1.9173,-.3057,4.1213;-5.394,-.9439,-.2629;-2.6714,-1.4684,-.879;-2.195,2.0691,2.8563;3.3316,1.311,-.9655;-2.0006,3.4901,-1.368;2.2054,3.8818,-1.474;1.1356,-.0479,1.1571;.1373,-1.4938,-2.3167;-1.8808,1.0396,-3.0604;-.5308,-1.348,-3.3213;-1.6191,.106,-3.1972;1.2447,-1.6427,-2.4648;/R:/0/N:31,3,2,21,5,4,6,33,9,29,8,16,24,32,13,28,10,23,26,7,17,18,27,11,12,14,22,25,15,1/E:(9,10)(11,12)(15,16)(18,19)(21,22)/CRV:1.3,8.1,9.1,10.1,11.1,12.1,13.1,15.1,16.1,18.1,19.1,21.1,22.1,29.3 Checking optimization Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 195 98 98 98 98 98 16 16 16 16 16 16 16 16 16 16 16 16 1 1 98 16 16 16 16 16 16 16 16 1 12 16 16 1 1 194.9648000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1176.2400000 206.6400000 206.6400000 206.6400000 206.6400000 206.6400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 1.0000000 206.6400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 3.6000000 5.6000000 5.6000000 1.0000000 1.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "01.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 6 6 6 6 7 10 14 15 21 21 21 31 31 32 6 15 31 8 12 16 27 9 11 27 29 10 22 23 26 11 13 14 28 32 7 12 17 18 30 19 21 20 22 24 25 33 35 34 2.6063 2.1725 1.9546 1.7035 1.8796 1.6973 1.9061 1.7095 1.8282 1.9082 1.7021 1.9489 2.0481 1.6953 1.7029 2.0286 1.7551 2.0589 1.6898 1.8923 2.1689 1.9513 1.7026 1.7074 0.9895 0.9723 1.8316 0.9659 1.8195 1.7049 1.771 1.2152 1.1271 0.9792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 6 8 8 8 12 12 16 9 9 9 11 11 27 10 10 10 22 22 23 11 11 11 11 13 13 13 14 14 28 1 1 1 1 7 7 7 12 12 17 6 4 3 2 5 1 14 14 14 22 22 24 4 2 1 1 33 5 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 10 11 12 14 15 21 21 21 21 21 21 22 27 31 31 31 32 15 31 12 16 27 16 27 27 11 27 29 27 29 29 22 23 26 23 26 26 13 14 28 32 14 28 32 28 32 32 7 12 17 18 12 17 18 17 18 18 30 19 5 6 21 20 22 24 25 24 25 25 21 3 33 35 35 34 91.7131 88.2343 102.6536 106.4384 102.8412 111.4675 120.0886 111.616 110.5319 111.7232 106.548 116.494 106.4895 104.2392 147.6311 102.8345 98.713 102.2152 93.9916 105.5013 89.846 162.6416 99.5666 85.85 85.9675 112.7842 134.6012 97.5845 85.1469 112.4982 60.5353 130.1086 104.312 97.2005 77.1144 106.3903 141.0167 112.3947 100.3849 110.2341 111.871 113.6174 135.4151 122.4409 113.0445 109.1507 111.036 109.3221 105.7452 108.7643 112.3302 109.5838 132.1771 131.0939 127.7377 115.6588 116.5759 119.9175 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A59 A60 15 15 1 1 31 31 6 6 -1 -2 179.9475 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.5359 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 15 15 15 15 31 31 31 31 6 6 6 8 16 27 8 12 16 9 27 29 9 11 29 22 23 26 10 23 26 13 14 28 32 11 13 28 32 11 13 14 28 1 12 17 18 1 7 17 18 5 5 5 14 24 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 14 14 14 21 21 21 31 6 6 6 6 6 6 6 6 15 31 31 12 12 12 27 27 27 11 11 11 27 27 27 10 10 10 22 22 22 11 11 11 11 14 14 14 14 32 32 32 32 7 7 7 7 12 12 12 12 21 21 21 22 22 22 33 7 12 17 18 7 12 17 18 20 33 35 6 6 6 3 3 3 5 5 5 2 2 2 19 19 19 21 21 21 3 3 3 3 21 21 21 21 34 34 34 34 30 30 30 30 2 2 2 2 22 24 25 4 4 4 35 -85.1543 -120.9825 15.8188 128.898 95.3099 59.4817 -163.717 -50.6379 -8.096 166.2919 -15.7018 -177.4909 68.9348 -64.3284 -154.4239 92.5131 -40.6877 15.086 144.0098 -100.2577 28.8118 -99.5361 143.4833 84.0262 -136.0876 -27.8942 -9.5083 -149.5102 103.6784 -47.0762 -122.9357 66.0198 178.158 40.0596 -36.3749 -148.8489 99.0579 72.9211 -12.7582 -92.2222 171.5657 84.245 -123.0944 -13.2118 146.2597 40.6631 9.142 -93.4975 149.3853 73.1696 -166.8263 -48.9285 -66.8918 172.7728 51.2901 177.9905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. 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. 0.00225 0.00287 0.00325 0.00404 0.00493 0.00664 0.00760 0.00839 0.01100 0.01423 0.01810 0.01962 0.02370 0.02669 0.02905 0.03418 0.03728 0.03778 0.04091 0.04681 0.04891 0.05085 0.05648 0.05762 0.06388 0.06849 0.07252 0.07424 0.07743 0.08236 0.08422 0.08544 0.08966 0.09398 0.09917 0.10062 0.10810 0.11016 0.11087 0.11197 0.11605 0.11860 0.12086 0.12679 0.13809 0.13854 0.14477 0.14902 0.15252 0.15566 0.16090 0.16352 0.16790 0.16962 0.17238 0.17383 0.17750 0.17981 0.18220 0.19837 0.20288 0.20687 0.22557 0.23546 0.24071 0.25814 0.25925 0.26145 0.28338 0.29276 0.30358 0.32137 0.33558 0.36439 0.38771 0.39596 0.41005 0.42614 0.43752 0.44257 0.44563 0.45379 0.46258 0.48553 0.50303 0.50815 0.51846 0.52266 0.52377 0.52789 0.54380 0.63833 0.78265 1.27808 2.42336 3.99649 6.08371 10.78571 25.83088 Angle between quadratic step and forces= 77.93 degrees. 1 2 0.00022369 0.00000012 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 4.92516 4.10545 3.69365 3.21915 3.55196 3.20740 3.60207 3.23051 3.45479 3.60602 3.21647 3.68290 3.87035 3.20359 3.21806 3.83357 3.31665 3.89068 3.19331 3.57587 4.09870 3.68748 3.21750 3.22658 1.86995 1.83744 3.46114 1.82520 3.43839 3.22173 3.34666 2.29638 2.12985 1.85050 1.60070 1.53998 1.79164 1.85770 1.79492 1.94547 2.09594 1.94807 1.92915 1.94994 1.85961 2.03320 1.85859 1.81932 2.57665 1.79480 1.72287 1.78399 1.64046 1.84134 1.56811 2.83863 1.73776 1.49836 1.50042 1.96846 2.34923 1.70317 1.48609 1.96346 1.05654 2.27082 1.82059 1.69647 1.34590 1.85686 2.46121 1.96166 1.75205 1.92395 1.95252 1.98300 2.36344 2.13700 1.97300 1.90504 1.93794 1.90803 1.84560 1.89829 1.96053 1.91260 2.30693 2.28802 2.22944 2.01863 2.03463 2.09295 3.14068 3.13349 -1.48622 -2.11154 0.27609 2.24969 1.66347 1.03815 -2.85740 -0.88380 -0.14130 2.90234 -0.27405 -3.09780 1.20314 -1.12274 -2.69521 1.61466 -0.71014 0.26330 2.51345 -1.74983 0.50286 -1.73723 2.50426 1.46653 -2.37518 -0.48685 -0.16595 -2.60945 1.80953 -0.82163 -2.14563 1.15226 3.10944 0.69917 -0.63486 -2.59790 1.72889 1.27271 -0.22267 -1.60958 2.99439 1.47035 -2.14840 -0.23059 2.55271 0.70970 0.15956 -1.63184 2.60726 1.27705 -2.91167 -0.85396 -1.16748 3.01545 0.89518 3.10652 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00000 0.00001 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-0.00013 -0.00002 0.00004 0.00007 -0.00006 0.00003 -0.00004 0.00005 -0.00000 0.00003 0.00007 0.00008 0.00008 -0.00006 -0.00002 0.00020 0.00003 0.00004 0.00007 0.00038 0.00013 0.00013 0.00003 0.00034 0.00009 0.00009 -0.00013 -0.00026 -0.00026 0.00050 0.00055 0.00049 0.00002 0.00002 -0.00005 0.00033 0.00020 0.00027 -0.00003 0.00008 0.00004 -0.00010 -0.00012 -0.00014 0.00034 0.00038 0.00039 -0.00003 -0.00041 -0.00010 -0.00016 0.00015 -0.00025 -0.00015 -0.00008 -0.00014 -0.00027 -0.00005 0.00002 -0.00008 0.00023 0.00005 0.00009 -0.00072 -0.00046 -0.00048 -0.00046 -0.00008 -0.00004 -0.00001 -0.00016 -0.00019 -0.00026 0.00000 4.92513 4.10531 3.69368 3.21915 3.55195 3.20740 3.60213 3.23051 3.45486 3.60589 3.21647 3.68292 3.87028 3.20359 3.21806 3.83336 3.31661 3.89091 3.19331 3.57588 4.09871 3.68750 3.21749 3.22658 1.86994 1.83744 3.46105 1.82520 3.43841 3.22174 3.34669 2.29637 2.12989 1.85047 1.60087 1.53984 1.79160 1.85769 1.79487 1.94545 2.09612 1.94799 1.92918 1.94993 1.85963 2.03304 1.85864 1.81942 2.57659 1.79476 1.72290 1.78406 1.64048 1.84132 1.56822 2.83848 1.73791 1.49837 1.50039 1.96836 2.34937 1.70316 1.48595 1.96341 1.05657 2.27101 1.82047 1.69654 1.34591 1.85686 2.46122 1.96149 1.75213 1.92395 1.95263 1.98297 2.36331 2.13697 1.97304 1.90511 1.93788 1.90806 1.84556 1.89834 1.96053 1.91263 2.30700 2.28810 2.22952 2.01856 2.03461 2.09315 3.14071 3.13353 -1.48615 -2.11116 0.27622 2.24982 1.66350 1.03849 -2.85731 -0.88371 -0.14143 2.90208 -0.27431 -3.09730 1.20369 -1.12225 -2.69519 1.61468 -0.71019 0.26363 2.51365 -1.74956 0.50283 -1.73716 2.50429 1.46643 -2.37530 -0.48699 -0.16561 -2.60906 1.80992 -0.82167 -2.14604 1.15216 3.10929 0.69932 -0.63512 -2.59806 1.72880 1.27258 -0.22294 -1.60963 2.99441 1.47027 -2.14818 -0.23054 2.55281 0.70899 0.15910 -1.63232 2.60681 1.27697 -2.91171 -0.85398 -1.16764 3.01527 0.89492 3.10652 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.001005 0.000224 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.625315e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 6 6 6 6 7 10 14 15 21 21 21 31 31 32 6 15 31 8 12 16 27 9 11 27 29 10 22 23 26 11 13 14 28 32 7 12 17 18 30 19 21 20 22 24 25 33 35 34 2.6063 2.1725 1.9546 1.7035 1.8796 1.6973 1.9061 1.7095 1.8282 1.9082 1.7021 1.9489 2.0481 1.6953 1.7029 2.0286 1.7551 2.0589 1.6898 1.8923 2.1689 1.9513 1.7026 1.7074 0.9895 0.9723 1.8316 0.9659 1.8195 1.7049 1.771 1.2152 1.1271 0.9792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 6 8 8 8 12 12 16 9 9 9 11 11 27 10 10 10 22 22 23 11 11 11 11 13 13 13 14 14 28 1 1 1 1 7 7 7 12 12 17 6 4 3 2 5 1 14 14 14 22 22 24 4 2 1 1 33 5 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 10 11 12 14 15 21 21 21 21 21 21 22 27 31 31 31 32 15 31 12 16 27 16 27 27 11 27 29 27 29 29 22 23 26 23 26 26 13 14 28 32 14 28 32 28 32 32 7 12 17 18 12 17 18 17 18 18 30 19 5 6 21 20 22 24 25 24 25 25 21 3 33 35 35 34 91.7131 88.2343 102.6536 106.4384 102.8412 111.4675 120.0886 111.616 110.5319 111.7232 106.548 116.494 106.4895 104.2392 147.6311 102.8345 98.713 102.2152 93.9916 105.5013 89.846 162.6416 99.5666 85.85 85.9675 112.7842 134.6012 97.5845 85.1469 112.4982 60.5353 130.1086 104.312 97.2005 77.1144 106.3903 141.0167 112.3947 100.3849 110.2341 111.871 113.6174 135.4151 122.4409 113.0445 109.1507 111.036 109.3221 105.7452 108.7643 112.3302 109.5838 132.1771 131.0939 127.7377 115.6588 116.5759 119.9175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 15 1 31 6 -1 179.9475 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 15 15 15 15 31 31 31 31 6 6 6 8 16 27 8 12 16 9 27 29 9 11 29 22 23 26 10 23 26 13 14 28 32 11 13 28 32 11 13 14 28 1 12 17 18 1 7 17 18 5 5 5 14 24 25 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 14 14 14 21 21 21 6 6 6 6 6 6 6 6 15 31 31 12 12 12 27 27 27 11 11 11 27 27 27 10 10 10 22 22 22 11 11 11 11 14 14 14 14 32 32 32 32 7 7 7 7 12 12 12 12 21 21 21 22 22 22 7 12 17 18 7 12 17 18 20 33 35 6 6 6 3 3 3 5 5 5 2 2 2 19 19 19 21 21 21 3 3 3 3 21 21 21 21 34 34 34 34 30 30 30 30 2 2 2 2 22 24 25 4 4 4 -85.1543 -120.9825 15.8188 128.898 95.3099 59.4817 -163.717 -50.6379 -8.096 166.2919 -15.7018 -177.4909 68.9348 -64.3284 -154.4239 92.5131 -40.6877 15.086 144.0098 -100.2577 28.8118 -99.5361 143.4833 84.0262 -136.0876 -27.8942 -9.5083 -149.5102 103.6784 -47.0762 -122.9357 66.0198 178.158 40.0596 -36.3749 -148.8489 99.0579 72.9211 -12.7582 -92.2222 171.5657 84.245 -123.0944 -13.2118 146.2597 40.6631 9.142 -93.4975 149.3853 73.1696 -166.8263 -48.9285 -66.8918 172.7728 51.2901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1180 A 1023 A 1023 1696 1180 146 145 5216.7562352424 35 35 35 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 4.817671 0.000000 4.450447 3.472216 0.000000 3.826088 6.302123 5.242125 0.000000 3.612981 6.271044 3.569379 4.195541 0.000000 2.606282 3.357920 4.980253 5.181594 5.794801 0.000000 2.436361 2.548381 2.944208 4.082261 4.257762 2.168938 0.000000 6.379322 1.703503 4.654059 7.984925 7.746278 4.672341 4.225546 0.000000 4.720969 3.870544 1.709515 4.215220 3.896839 5.234203 3.080049 5.213221 0.000000 3.756400 4.579833 4.022100 1.948907 4.463650 4.265478 2.802756 6.209404 2.839037 0.000000 3.574156 4.618827 1.828194 4.948417 2.028637 4.962666 3.209856 5.926204 2.908095 4.364094 0.000000 4.141646 1.879614 4.663752 6.387186 6.604518 1.951332 2.573779 2.799585 5.115502 4.973273 5.219386 0.000000 2.914266 5.642496 3.566733 2.482354 1.755096 4.918179 3.360689 7.276176 3.234786 2.830505 2.678917 5.904249 0.000000 4.208370 7.944476 5.561190 4.245962 2.058862 6.747286 5.622593 9.512855 5.601102 5.314551 4.040694 7.974333 2.609801 0.000000 2.172511 5.598356 5.355119 2.199495 4.418206 3.442536 3.187917 7.265016 4.884719 2.699840 4.838121 5.070652 2.953071 4.521819 0.000000 5.356212 1.697285 3.930369 5.757806 6.662489 3.990236 2.968501 2.723804 3.560455 3.849575 5.284529 2.957839 5.680704 8.215119 5.471751 0.000000 3.447546 4.280058 6.042060 4.873165 6.678235 1.702628 3.112452 5.574040 5.837084 4.085545 6.146738 3.039441 5.434032 7.347438 3.178805 4.278204 0.000000 3.289921 4.538537 6.172967 6.527809 6.641455 1.707432 3.657460 5.509110 6.717022 5.874693 5.866162 2.814994 6.058287 7.418929 4.530946 5.483791 2.797348 0.000000 4.157989 4.441990 3.354726 2.502404 4.170423 4.742610 2.923860 6.012926 1.964040 0.972331 3.909305 5.173379 2.734500 5.286044 3.477789 3.722598 4.812653 6.354575 0.000000 2.651303 5.338914 5.668792 2.672213 5.243270 3.082788 3.177359 6.951480 5.126783 2.738187 5.405209 4.687716 3.736034 5.479837 0.965855 5.086485 2.408009 4.265208 3.629404 0.000000 3.532524 7.900811 6.237663 3.536889 3.247421 6.032237 5.380935 9.547149 6.089192 4.929231 4.883541 7.585953 2.861705 1.831558 3.346547 8.070286 6.322258 6.630675 5.237405 4.293849 0.000000 3.889450 7.657956 6.243031 2.048103 3.929180 5.958022 5.176138 9.359256 5.611272 3.838705 5.339546 7.474878 2.741904 3.009605 2.658124 7.445090 5.832392 6.906792 4.282970 3.486260 1.819518 0.000000 4.937951 7.178519 6.703569 1.695269 5.871436 5.819756 5.157610 8.805045 5.532687 2.853069 6.573514 7.095669 4.165358 5.690296 2.856165 6.383132 5.003852 7.140998 3.608165 2.888557 4.645385 2.921975 0.000000 4.954056 9.532272 7.912960 4.876620 4.729020 7.392820 7.001136 11.169352 7.772420 6.480352 6.473461 9.072485 4.541327 2.885750 4.661007 9.710465 7.560868 7.766007 6.848856 5.528728 1.704867 2.865818 5.631666 0.000000 2.241564 6.991233 5.877393 4.103077 3.460312 4.736270 4.536037 8.561065 6.061616 4.972753 4.494208 6.370976 3.164051 2.872516 2.912898 7.437939 5.262609 5.042517 5.365063 3.747327 1.770976 2.982549 5.188790 2.840240 0.000000 5.132673 7.128456 5.393184 1.702922 4.237023 6.616778 5.133392 8.748912 4.152630 2.775553 5.190072 7.578179 2.832223 4.282080 3.847309 6.470606 6.445093 8.016120 2.778078 4.356869 4.155486 2.753222 2.704994 5.389028 5.166630 0.000000 4.724405 1.906136 1.908225 6.249567 5.088197 4.260129 2.736578 2.824644 2.996423 4.719269 3.177448 3.280046 4.919406 6.998443 5.840421 2.982913 5.474911 5.320931 4.281938 5.894710 7.374417 7.382315 7.485948 9.039567 6.615780 6.761998 0.000000 5.249686 7.186486 3.965921 5.019918 1.689825 7.271829 5.487767 8.552704 4.124486 5.263159 2.847861 7.855619 2.869314 2.830693 5.798019 7.427172 8.107698 8.226658 4.729233 6.599233 4.412658 4.871797 6.674313 5.691796 5.027465 4.461125 5.774318 0.000000 6.049546 4.627058 1.702085 6.624401 4.430329 6.605034 4.625572 5.376326 2.734416 5.471475 2.829463 6.051172 4.838995 6.458519 6.984460 5.070067 7.709447 7.701213 4.659663 7.338020 7.468556 7.556664 8.114028 9.083160 7.263695 6.434293 2.852405 4.225460 0.000000 2.674137 3.100892 3.180737 3.242787 4.231593 2.698609 0.989532 4.801564 2.768063 1.824540 3.516337 3.284707 2.988666 5.443912 2.699789 2.970268 3.114347 4.309778 2.068566 2.664171 5.113152 4.598956 4.262921 6.741964 4.544971 4.296726 3.342832 5.359908 4.848646 0.000000 1.954594 4.903812 4.475320 5.619401 3.922819 3.209239 3.202141 6.163723 5.393062 5.328596 3.373205 4.188920 4.053241 4.833850 4.127070 5.977800 4.639944 3.179070 5.489655 4.535813 4.658430 5.519816 6.861544 5.925860 3.155415 6.700388 4.460515 5.505473 5.821047 3.892912 0.000000 3.866245 6.870572 4.500055 5.711462 1.892267 6.079133 5.007131 8.188593 5.354187 5.974303 2.672160 6.909930 3.365263 2.675889 5.321285 7.652077 7.239489 6.453005 5.788886 6.135423 3.773359 5.071327 7.306648 4.909439 3.416635 6.013830 5.624175 2.980493 5.224117 5.297949 3.323291 0.000000 2.864367 5.949414 5.060842 6.318665 3.920440 4.407743 4.308910 7.120839 6.112730 6.249243 3.650373 5.327272 4.496994 4.633098 4.964282 7.077433 5.801659 4.167662 6.342197 5.502809 4.688223 5.890309 7.641974 5.759120 3.249814 7.253209 5.247623 5.420566 6.184628 4.952028 1.215190 2.755233 0.000000 3.351661 6.631589 4.736716 5.826700 2.527439 5.503724 4.752177 7.931131 5.663049 6.041490 2.965739 6.427346 3.642407 3.151595 5.058107 7.529814 6.726047 5.679394 5.978407 5.817732 3.799307 5.168823 7.336050 4.895051 2.993253 6.389880 5.562562 3.865712 5.643855 5.154762 2.533696 0.979241 1.820402 0.000000 2.645474 4.215189 4.393319 6.244439 4.694568 2.881559 3.082502 5.285739 5.456535 5.620953 3.674014 3.413930 4.768355 5.850960 4.726207 5.503384 4.516812 2.724444 5.739540 4.948751 5.718295 6.422943 7.427113 7.029096 4.228574 7.343272 3.915002 6.170879 5.694254 3.958995 1.127069 4.161470 1.993099 3.434420 0.000000 CH5Mo6O22Pt(2-,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1134.7155000000002 AuxInfo=1/1/N:31,33;2;3;21;4;5;6;7;10;32;15;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.2,2.1;;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:35nPtMoMoMoMoMoOO1O1OOOO1OO3O1O1O1HHMoOO1O1OO1OO1O1HC3OO1HH/rB:;;;;s1;s6;s2;s3;s4;s3s5;s2s6;s5;s5;s1s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s1s21;s4;s2s3;s5;s3;s7;s1;s5;s31;s32;s31;/rC:-.3074,-1.2542,-.8991;4.105,.1915,.3857;1.6521,2.6264,.0534;-1.7818,-.4564,2.5402;-1.7603,2.0528,-.8222;2.0284,-2.3151,-.4391;1.609,-.3093,.2717;5.7626,.444,.0846;1.2018,2.3961,1.6864;.1225,-.0528,2.634;.2426,2.2738,-1.0562;3.7965,-1.4908,-.3937;-1.4784,.9896,.5454;-3.6679,1.2784,-.8453;-1.0505,-1.89,1.0409;3.9262,.1367,2.0727;1.7646,-3.3576,.8809;2.1445,-3.213,-1.8868;.3211,.8985,2.6023;-.3983,-2.4691,1.4558;-3.7245,-.501,-.4151;-3.4314,-.7527,1.3629;-1.9739,-1.646,3.7326;-5.2591,-1.1287,-.8122;-2.488,-1.2773,-1.4174;-2.3842,.9798,3.2289;3.2974,1.7508,-.3557;-2.1639,3.6261,-.3558;2.0038,4.2824,-.1235;1.1417,-.3176,1.144;.3579,-.6967,-2.6503;-1.8149,1.8175,-2.699;-.2879,-.2927,-3.5972;-1.4821,.9869,-3.097;1.4772,-.7269,-2.7795;/R:/0/N:31,3,2,21,5,4,6,33,9,29,8,16,24,32,13,28,10,23,26,7,17,18,27,11,12,14,22,25,15,1/E:(9,10)(11,12)(15,16)(18,19)(21,22)/CRV:1.3,8.1,9.1,10.1,11.1,12.1,13.1,15.1,16.1,18.1,19.1,21.1,22.1,29.3 0.0915589 0.0549917 0.0486115 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1135 1123 1123 1135 1135 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -2226.82006612753 -2226.82006613 1 0.7550 1.871557648587e+03 -1.559103925976e+04 6.275905309803e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761121640 LenY= 14759728060 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7550 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 10718 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.55D-13 1.00D-09 XBig12= 2.51D+03 1.73D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.55D-13 1.00D-09 XBig12= 2.23D+03 6.17D+00. 105 vectors produced by pass 2 Test12= 2.55D-13 1.00D-09 XBig12= 5.14D+01 5.33D-01. 105 vectors produced by pass 3 Test12= 2.55D-13 1.00D-09 XBig12= 1.67D+00 9.81D-02. 105 vectors produced by pass 4 Test12= 2.55D-13 1.00D-09 XBig12= 3.09D-02 1.31D-02. 105 vectors produced by pass 5 Test12= 2.55D-13 1.00D-09 XBig12= 5.07D-04 9.87D-04. 105 vectors produced by pass 6 Test12= 2.55D-13 1.00D-09 XBig12= 6.05D-06 1.01D-04. 100 vectors produced by pass 7 Test12= 2.55D-13 1.00D-09 XBig12= 5.26D-08 1.13D-05. 36 vectors produced by pass 8 Test12= 2.55D-13 1.00D-09 XBig12= 4.77D-10 7.72D-07. 11 vectors produced by pass 9 Test12= 2.55D-13 1.00D-09 XBig12= 4.34D-12 6.64D-08. 3 vectors produced by pass 10 Test12= 2.55D-13 1.00D-09 XBig12= 4.77D-14 8.58D-09. 1 vectors produced by pass 11 Test12= 2.55D-13 1.00D-09 XBig12= 5.64D-16 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 886 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 379.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 456.070 -2.047 349.026 8.939 -8.819 332.577 986.788 -30.453 884.838 3.391 -63.006 983.600 -0.0486 -5.661 -2.020 -1.888 -0.0392 -0.5605 0.8273 0.0847 9.862 3.519 3.290 0.7283 0.5508 0.4076 -0.4881 0.6327 0.6013 0.0883 -0.6496 0.7552 0.8683 0.4217 0.2611 -0.0051 -0.0027 0.0078 0.178 0.093 -0.271 0.064 0.033 -0.097 0.059 0.031 -0.091 2 Mo 95 -0.4345 0.0016 0.9007 0.8899 -0.1532 0.4296 0.1386 0.9882 0.0651 -0.002 -0.0016 0.0036 0.069 0.055 -0.124 0.025 0.02 -0.044 0.023 0.018 -0.041 3 Mo 95 -0.0469 0.9533 -0.2985 0.878 0.1818 0.4427 -0.4763 0.2413 0.8455 -0.0019 -0.0011 0.003 0.067 0.038 -0.105 0.024 0.014 -0.037 0.022 0.013 -0.035 4 Mo 95 -0.2483 -0.1142 0.9619 0.8526 0.4455 0.273 -0.4597 0.888 -0.0132 -0.0021 -0.0013 0.0034 0.074 0.045 -0.119 0.026 0.016 -0.043 0.025 0.015 -0.04 5 Mo 95 -0.1816 -0.0085 0.9833 0.7854 0.6005 0.1503 -0.5917 0.7996 -0.1023 -0.0504 0.024 0.0263 1.76 -0.839 -0.92 0.628 -0.3 -0.328 0.587 -0.28 -0.307 6 Mo 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0.178149 0.410204 36 0.146458e+01 0.165713 0.381569 37 0.145813e+01 0.163795 0.377152 38 0.140073e+01 0.146356 0.336997 39 0.138327e+01 0.140908 0.324454 40 0.135740e+01 0.132709 0.305575 41 0.133627e+01 0.125894 0.289883 42 0.131488e+01 0.118887 0.273748 43 0.130794e+01 0.116587 0.268452 44 0.129040e+01 0.110725 0.254953 45 0.128362e+01 0.108436 0.249683 46 0.127305e+01 0.104846 0.241417 47 0.126504e+01 0.102103 0.235101 48 0.125152e+01 0.097439 0.224362 49 0.124256e+01 0.094317 0.217174 50 0.123400e+01 0.091314 0.210259 51 0.121729e+01 0.085395 0.196630 52 0.121345e+01 0.084022 0.193469 53 0.120874e+01 0.082332 0.189577 54 0.120409e+01 0.080658 0.185723 55 0.120179e+01 0.079829 0.183814 56 0.119040e+01 0.075693 0.174290 57 0.115904e+01 0.064097 0.147589 58 0.114834e+01 0.060072 0.138321 59 0.113852e+01 0.056340 0.129728 60 0.112789e+01 0.052268 0.120352 61 0.110849e+01 0.044732 0.103000 62 0.109814e+01 0.040656 0.093614 63 0.109524e+01 0.039507 0.090969 64 0.107547e+01 0.031599 0.072759 65 0.107001e+01 0.029386 0.067664 66 0.105775e+01 0.024382 0.056142 67 0.105311e+01 0.022473 0.051746 0.200000e+01 0.301030 0.693147 0.153550e+10 9.186251 21.152124 0.554753e+08 7.744100 17.831448 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8360 -1.1664 -2.9540 3.2841 -406.5926 -356.4766 -344.9411 -1.5404 -0.3390 -0.2278 -37.2558 12.8602 24.3957 -1.5404 -0.3390 -0.2278 -85.9070 -156.6209 -98.3133 -37.7578 -16.8046 -25.2827 44.3100 2.0494 -1.0529 -20.0207 -14901.5474 -6727.6378 -4859.6674 -255.1310 -175.3563 57.4718 58.7012 139.4345 124.1928 -3311.8692 -2969.3373 -1845.4377 -14.7537 63.2765 34.4461 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -2226.8200661 0.754962 0. 0.750016 7.11E-9 6.269E-6 0.1338077 0.1732315 -2226.6468346 -2226.6458904 -2226.7601811 -27.6087031,10.2146324,17.3940708,1.65938,1.6601203,2.2659297 C01 [X(C1H5Mo6O22Pt1)] 0.2409218 -0.810103 -0.9773121 0.6724987 0.1499076 -0.1158402 0.0799915 0.195593 0.1366708 -0.3827345 0.2581049 0.5719491 3.2239177 0.0197114 -0.0228958 0.3891256 2.6003567 -0.0629625 0.3014395 -0.3750468 1.8048507 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