Gaussian 16 GINC-DEPAZ04 ALCAMI Optimization Chlormephos CONF113 gas EM64L-G16RevC.01 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 61 61 346 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(C5H12ClO2PS2)] C1[X(C5H12ClO2PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 222.60906099999994 0 1 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7648,-.0639,-1.4269;-.9681,1.066,.7112;1.6169,-.4165,2.0629;.7309,-.1266,.3937;.2165,-1.3829,-.4424;1.538,.5822,-.7924;-.6037,-2.3746,.1926;2.6738,1.4173,-.5294;-.9942,-3.3969,-.8452;2.2912,2.7698,.0271;-1.6273,1.2272,-.9623;-.0421,-2.8319,1.0107;-1.4921,-1.8993,.6171;3.355,.9006,.1499;3.1704,1.5178,-1.4937;-1.6168,-4.1625,-.3823;-1.5651,-2.939,-1.6515;-.1195,-3.8871,-1.2711;3.1843,3.3902,.1065;1.5819,3.2856,-.6198;1.8569,2.687,1.0227;-2.1715,2.1683,-.9925;-.8258,1.2592,-1.6955; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476249/Gau-680740.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476249/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 Optimization Chlormephos CONF113 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 32 31 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (Enter /usr/local/gaussian/gaussian16/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 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 11 4 5 6 7 8 9 12 13 10 14 15 16 17 18 19 20 21 22 23 1.7823 2.0999 1.8058 1.9119 1.5944 1.6002 1.435 1.4341 1.5082 1.0927 1.0933 1.5117 1.092 1.0893 1.09 1.0888 1.0894 1.0903 1.0897 1.0894 1.0875 1.0868 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 4 2 2 2 3 3 5 4 4 5 5 5 9 9 12 6 6 6 10 10 14 7 7 7 16 16 17 8 8 8 19 19 20 1 1 1 2 2 22 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 3 5 6 5 6 6 7 8 9 12 13 12 13 13 10 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 2 22 23 22 23 23 101.8829 109.2123 105.4112 105.583 119.1989 118.7238 97.0665 119.7909 121.4287 108.1737 109.074 109.6262 111.3805 110.5775 107.9897 112.8322 109.4229 104.6184 110.6257 111.0246 108.0582 109.3776 111.1111 111.4772 108.0847 107.9755 108.7035 109.1768 111.6952 111.67 107.886 107.651 108.6094 114.1967 107.4734 108.4241 106.5999 111.022 108.9534 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 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 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 5 5 5 12 12 12 13 13 13 6 6 6 14 14 14 15 15 15 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 11 11 11 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 5 6 1 22 23 7 7 7 8 8 8 9 12 13 10 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 179.3709 -51.4354 50.6492 88.7914 -152.6893 -34.1568 -71.2458 51.7845 -179.604 99.9699 -22.8772 -151.816 177.173 -61.5282 56.5221 -74.7714 48.8519 164.4244 179.848 -60.9078 60.5117 59.9876 179.2319 -59.3487 -60.0955 59.1487 -179.4319 -174.1494 -54.919 66.9275 62.895 -177.8746 -56.0281 -57.0721 62.1583 -175.9953 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 357 A 346 A 551 357 1169.0017324311 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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 NBasis= 346 RedAO= T EigKep= 1.54D-05 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Berny optimization. local minimum Step number 10 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00475 0.00600 0.00657 0.00802 0.01211 0.01783 0.02482 0.03396 0.05207 0.05615 0.05625 0.05678 0.05750 0.05872 0.05908 0.05960 0.09624 0.09754 0.11272 0.11834 0.12808 0.13552 0.13625 0.13934 0.14928 0.15693 0.15957 0.15987 0.16006 0.16015 0.16051 0.16146 0.16293 0.18676 0.20991 0.21899 0.22318 0.23057 0.24078 0.24691 0.26299 0.26909 0.28535 0.31190 0.31564 0.34018 0.34480 0.34528 0.34604 0.34801 0.34838 0.34883 0.34883 0.34957 0.34988 0.35134 0.35287 0.36934 0.40086 0.42721 0.45339 0.51651 0.52726 -8.53854074e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.44202 4.05131 3.44401 3.65946 3.03452 3.04639 2.75338 2.75119 2.85825 2.06588 2.06606 2.86808 2.06431 2.05993 2.06639 2.06218 2.06329 2.06689 2.06446 2.06241 2.05441 2.05412 1.75033 1.93205 1.83783 1.82761 2.07797 2.07017 1.68434 2.11744 2.14533 1.86750 1.89150 1.89513 1.95778 1.94487 1.90506 1.95748 1.89792 1.80835 1.94416 1.94995 1.90033 1.91199 1.92506 1.93164 1.89790 1.89577 1.90090 1.90748 1.93530 1.94172 1.89195 1.88872 1.89742 2.01235 1.85696 1.87052 1.86681 1.92532 1.93093 3.09069 -0.92502 0.84028 1.55214 -2.67031 -0.56926 -1.21497 0.96381 -3.08651 1.73757 -0.42702 -2.66537 3.11209 -1.05649 1.01086 -1.35150 0.80651 2.82597 3.13603 -1.05868 1.04609 1.06394 -3.13077 -1.02599 -1.07797 1.01050 3.11528 -3.04293 -0.95832 1.15567 1.10836 -3.09021 -0.97623 -1.02127 1.06334 -3.10586 -0.00002 -0.00002 0.00005 0.00007 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -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 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00011 0.00009 -0.00004 0.00009 0.00002 0.00005 -0.00002 -0.00004 0.00005 0.00000 0.00002 0.00006 0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00000 -0.00002 -0.00002 0.00008 -0.00007 0.00016 -0.00007 -0.00010 0.00004 0.00006 0.00008 -0.00002 0.00001 -0.00006 0.00008 -0.00004 0.00005 -0.00003 -0.00004 -0.00000 0.00005 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00009 0.00007 0.00002 -0.00000 0.00000 -0.00004 -0.00004 0.00002 0.00005 0.00000 -0.00003 -0.00002 -0.00005 -0.00007 -0.00000 0.00019 -0.00051 -0.00056 -0.00047 0.00016 0.00007 0.00026 0.00075 0.00073 0.00077 0.00014 0.00026 0.00032 -0.00113 -0.00121 -0.00124 0.00001 -0.00006 -0.00001 -0.00013 -0.00004 -0.00011 -0.00004 0.00005 -0.00002 -0.00000 0.00009 0.00002 -0.00017 -0.00017 -0.00022 -0.00012 -0.00011 -0.00016 -0.00013 -0.00013 -0.00017 -0.00009 -0.00014 0.00016 0.00007 -0.00001 -0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00003 -0.00002 0.00006 0.00005 -0.00001 -0.00001 -0.00007 -0.00011 -0.00006 -0.00003 0.00002 -0.00002 -0.00000 0.00001 0.00001 0.00005 0.00005 -0.00008 0.00003 -0.00005 -0.00001 -0.00005 0.00004 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00002 -0.00004 0.00003 0.00006 0.00003 -0.00001 -0.00007 -0.00007 -0.00005 -0.00008 -0.00017 -0.00015 -0.00021 0.00021 0.00023 0.00016 0.00021 0.00020 0.00027 0.00014 0.00013 0.00015 -0.00025 -0.00015 -0.00017 -0.00005 -0.00006 -0.00002 -0.00006 -0.00008 -0.00003 -0.00008 -0.00010 -0.00005 -0.00002 -0.00000 0.00004 -0.00014 -0.00012 -0.00009 -0.00012 -0.00010 -0.00006 0.00001 -0.00005 0.00012 0.00016 0.00001 0.00003 -0.00005 -0.00001 0.00003 0.00001 -0.00000 0.00004 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 0.00011 -0.00008 0.00023 -0.00002 -0.00011 0.00004 -0.00000 -0.00003 -0.00007 -0.00002 -0.00003 0.00006 -0.00005 0.00006 -0.00002 0.00000 0.00005 -0.00003 -0.00001 -0.00003 0.00001 -0.00003 0.00004 -0.00007 0.00006 0.00001 -0.00001 -0.00000 -0.00000 -0.00005 0.00002 0.00002 0.00002 -0.00007 0.00001 0.00001 -0.00004 -0.00001 0.00013 -0.00058 -0.00061 -0.00055 -0.00001 -0.00007 0.00005 0.00095 0.00096 0.00093 0.00035 0.00046 0.00059 -0.00099 -0.00108 -0.00109 -0.00024 -0.00021 -0.00019 -0.00018 -0.00010 -0.00013 -0.00011 -0.00003 -0.00005 -0.00009 -0.00001 -0.00003 -0.00019 -0.00017 -0.00018 -0.00026 -0.00024 -0.00025 -0.00025 -0.00023 -0.00024 3.44203 4.05126 3.44413 3.65962 3.03453 3.04642 2.75333 2.75117 2.85828 2.06588 2.06606 2.86812 2.06430 2.05992 2.06636 2.06216 2.06330 2.06688 2.06446 2.06240 2.05439 2.05410 1.75045 1.93197 1.83806 1.82758 2.07786 2.07020 1.68433 2.11740 2.14526 1.86748 1.89147 1.89519 1.95773 1.94493 1.90504 1.95748 1.89798 1.80831 1.94415 1.94992 1.90035 1.91196 1.92510 1.93157 1.89796 1.89578 1.90089 1.90748 1.93530 1.94167 1.89197 1.88874 1.89745 2.01228 1.85697 1.87053 1.86676 1.92531 1.93106 3.09012 -0.92563 0.83973 1.55213 -2.67038 -0.56922 -1.21402 0.96477 -3.08558 1.73792 -0.42656 -2.66478 3.11110 -1.05756 1.00977 -1.35174 0.80630 2.82578 3.13585 -1.05879 1.04596 1.06384 -3.13080 -1.02605 -1.07806 1.01049 3.11524 -3.04312 -0.95849 1.15549 1.10810 -3.09045 -0.97647 -1.02152 1.06312 -3.10610 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000011 0.001316 0.000376 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.167258e-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 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 11 4 5 6 7 8 9 12 13 10 14 15 16 17 18 19 20 21 22 23 1.8214 2.1439 1.8225 1.9365 1.6058 1.6121 1.457 1.4559 1.5125 1.0932 1.0933 1.5177 1.0924 1.0901 1.0935 1.0913 1.0918 1.0938 1.0925 1.0914 1.0871 1.087 -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|-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 4 2 2 2 3 3 5 4 4 5 5 5 9 9 12 6 6 6 10 10 14 7 7 7 16 16 17 8 8 8 19 19 20 1 1 1 2 2 22 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 3 5 6 5 6 6 7 8 9 12 13 12 13 13 10 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 2 22 23 22 23 23 100.2866 110.6984 105.3 104.7141 119.0591 118.6118 96.5054 121.3202 122.9183 106.9997 108.3752 108.5829 112.1724 111.433 109.1519 112.1554 108.743 103.6105 111.3919 111.7238 108.8812 109.5489 110.298 110.6747 108.7414 108.6198 108.9134 109.2906 110.8845 111.2524 108.4007 108.2157 108.7144 115.2993 106.396 107.173 106.9601 110.3129 110.6344 -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 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 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 5 5 5 12 12 12 13 13 13 6 6 6 14 14 14 15 15 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 4 4 11 11 11 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 5 6 1 22 23 7 7 7 8 8 8 9 12 13 10 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 177.0837 -52.9999 48.1447 88.9313 -152.9975 -32.6164 -69.6128 55.2223 -176.8441 99.5555 -24.4666 -152.7144 178.3099 -60.5323 57.9179 -77.4352 46.2096 161.9159 179.6813 -60.6581 59.9368 60.9595 -179.38 -58.7851 -61.7631 57.8974 178.4923 -174.3469 -54.9075 66.2149 63.5044 -177.0561 -55.9338 -58.5145 60.925 -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 Grimme-D3 -0.0264920993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7648,-.0639,-1.4269;-.9681,1.066,.7112;1.6169,-.4165,2.0629;.7309,-.1266,.3937;.2165,-1.383,-.4424;1.538,.5822,-.7924;-.6037,-2.3746,.1926;2.6738,1.4173,-.5294;-.9942,-3.3969,-.8452;2.2912,2.7698,.027;-1.6273,1.2272,-.9622;-.0421,-2.8319,1.0107;-1.4921,-1.8993,.6171;3.355,.9006,.1499;3.1704,1.5178,-1.4937;-1.6168,-4.1625,-.3823;-1.5651,-2.939,-1.6515;-.1195,-3.8871,-1.2711;3.1843,3.3902,.1065;1.5819,3.2856,-.6198;1.8569,2.687,1.0227;-2.1715,2.1683,-.9925;-.8258,1.2592,-1.6955; 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0.7708658 0.4928600 0.3806645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 354 352 352 354 354 MxSgAt= 23 MxSgA2= 23. 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 NBasis= 346 RedAO= T EigKep= 1.92D-05 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 351 351 351 351 351 MxSgAt= 23 MxSgA2= 23. 1 1.34027378e-01 -6.56906518e-01 5.76615050e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 16 16 15 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.008791654 -0.008670810 -0.005652226 -0.005005837 0.007928739 0.009392059 0.007977783 -0.003473403 0.012594826 -0.001883471 0.000913728 -0.001831477 0.002621324 -0.001168307 -0.007635018 -0.002757813 -0.002615679 -0.006467331 -0.006820250 -0.008909929 0.005206962 0.010409494 0.005525155 -0.001020692 -0.000805937 -0.002109297 -0.002251347 -0.000417912 0.003696410 0.001996345 0.004192777 0.009133211 -0.002729007 0.001402090 0.000043847 0.000247326 -0.000164370 0.001653742 -0.000391369 -0.000046169 -0.000952726 0.000386989 -0.000433003 -0.000565507 -0.001492405 -0.001388837 -0.001609227 0.001467911 -0.000416606 0.001826359 -0.001071482 0.002189372 0.000156233 -0.000443849 0.002257352 0.001163653 0.000088362 -0.001600960 -0.000124950 -0.001630169 -0.000919203 -0.000617661 0.001007416 -0.000995870 0.000134981 0.000320143 0.001397699 -0.001358562 -0.000091967 0.012594826 0.004168117 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1946.43673347118 -1946.43673748081 -0.000004009622 -1946.43673742709 0.000000053714 -1946.43673755159 -0.000000124498 -1946.43673755495 -0.000000003364 -1946.43673755556 -0.000000000604 -1946.43673755566 -0.000000000100 -1946.43673755567 -0.000000000014 -1946.43673756 8 1.942263196313e+03 -6.924619468096e+03 1.880272864612e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415315808 LenY= 1415187918 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13124.900S Wed Sep 4 18:11:12 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S S P O O C C C C C H H H H H H H H H H H H 0.159425 0.468218 -0.087062 -0.455833 0.053334 -0.051738 -0.260662 -0.241555 -0.540416 -0.452546 -0.780223 0.194690 0.185563 0.191760 0.163757 0.146677 0.161879 0.153520 0.145144 0.146803 0.197523 0.233363 0.268380 -0.00000 -101.55341 -88.87664 -88.82014 -77.20030 -19.17111 -19.16784 -10.27517 -10.24851 -10.24160 -10.17945 -10.17218 -9.46786 -7.96327 -7.90797 -7.23260 -7.22264 -7.22229 -6.68274 -5.92696 -5.92326 -5.91722 -5.87233 -5.86468 -5.86444 -4.84467 -4.84444 -4.84297 -1.09351 -1.05177 -0.87485 -0.80907 -0.77743 -0.77105 -0.73990 -0.67248 -0.65261 -0.63719 -0.57425 -0.53256 -0.51427 -0.49852 -0.49094 -0.47498 -0.45448 -0.44546 -0.43427 -0.43023 -0.40481 -0.40297 -0.39810 -0.39062 -0.37125 -0.36224 -0.34949 -0.33086 -0.32168 -0.31632 -0.30667 -0.28173 -0.25825 -0.25602 -0.03181 -0.02375 -0.00293 -0.00175 0.01149 0.01296 0.02120 0.02519 0.02959 0.03232 0.03863 0.04325 0.04745 0.05576 0.06205 0.06760 0.06881 0.07238 0.07731 0.08125 0.08402 0.08723 0.09302 0.09522 0.10176 0.10275 0.11010 0.11221 0.11583 0.12008 0.12383 0.12623 0.13687 0.14014 0.14445 0.15011 0.15393 0.16178 0.16573 0.17439 0.17679 0.18209 0.18759 0.18992 0.19459 0.20221 0.20885 0.21331 0.22403 0.22807 0.23366 0.24219 0.24703 0.25655 0.26780 0.27294 0.27652 0.28011 0.29292 0.29539 0.30730 0.31454 0.32088 0.32208 0.32738 0.33450 0.34223 0.34845 0.35452 0.36654 0.36816 0.38059 0.38978 0.39830 0.40018 0.41485 0.42128 0.42839 0.45157 0.46483 0.47469 0.47509 0.48491 0.50235 0.51142 0.52173 0.53606 0.53821 0.55110 0.55674 0.58515 0.59159 0.60972 0.62361 0.63461 0.64435 0.65099 0.66145 0.66424 0.67519 0.67970 0.68354 0.70256 0.70401 0.70781 0.72005 0.73069 0.74736 0.75102 0.76354 0.76816 0.80229 0.81799 0.83181 0.83633 0.85635 0.86122 0.88566 0.88981 0.89313 0.89965 0.91113 0.92408 0.93056 0.94350 0.95728 0.96303 0.97369 0.99164 1.00233 1.01712 1.04462 1.06029 1.08298 1.09386 1.12027 1.16304 1.17333 1.18619 1.21812 1.23912 1.25472 1.26331 1.27181 1.28573 1.31004 1.33069 1.39176 1.41484 1.45215 1.45420 1.51102 1.51591 1.53042 1.53838 1.54529 1.54895 1.55668 1.56984 1.58543 1.60653 1.60777 1.62235 1.62551 1.62976 1.64529 1.65423 1.67965 1.69169 1.69948 1.71242 1.72650 1.73751 1.75250 1.76383 1.77074 1.79274 1.81690 1.82548 1.84858 1.85094 1.86151 1.87943 1.91981 1.93633 1.94884 1.96424 2.01632 2.04096 2.05704 2.06626 2.08969 2.09179 2.15808 2.16196 2.17332 2.24819 2.26830 2.30456 2.30759 2.32911 2.36858 2.42184 2.44771 2.45954 2.46499 2.47166 2.48156 2.48488 2.50435 2.50928 2.55520 2.56466 2.57313 2.58065 2.60325 2.61956 2.62373 2.62615 2.64760 2.66452 2.69080 2.76855 2.79166 2.79936 2.82689 2.85012 2.85768 2.88500 2.90031 2.92870 2.97922 2.99760 3.07588 3.08901 3.10640 3.21408 3.24824 3.25316 3.30655 3.42648 3.68666 3.79389 3.80104 3.80151 3.81054 3.81595 3.81985 3.96205 3.99853 4.21099 4.21502 5.05533 5.06754 5.08956 5.11587 5.42936 5.51174 7.14145 7.90818 7.96642 9.75516 13.90493 13.97770 13.99692 17.33898 17.34331 17.36987 17.41596 17.43907 17.49792 23.73481 23.82653 23.84814 23.95552 23.96922 25.89697 26.04421 26.41286 49.88552 49.89496 163.26841 189.09494 189.16183 215.74660 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S S P O O C C C C C H H H H H H H H H H H H 0.138029 0.428063 -0.043932 -0.480321 0.042449 -0.071459 -0.244598 -0.213411 -0.537767 -0.469058 -0.744632 0.193802 0.187029 0.189908 0.167124 0.147600 0.164581 0.154759 0.147515 0.147289 0.193518 0.232608 0.270905 -0.00000 1.74330376e-01 -6.71343019e-01 5.72597640e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4431 -1.7064 1.4554 2.2861 -93.5371 -92.7652 -100.6318 -9.8971 5.7079 0.4205 2.1076 2.8795 -4.9871 -9.8971 5.7079 0.4205 15.2233 -17.8704 15.9022 -14.0951 6.2021 18.6107 1.2487 -4.5723 4.0160 -1.3615 -2240.8031 -1350.0053 -578.5662 -72.4195 47.1157 -18.0859 14.1589 20.6120 2.4625 -626.8933 -473.1270 -328.0321 -5.3834 11.7334 -3.1941 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -1946.4367376 6.134E-9 2.107E-5 -0.7300336,7.3174298,-6.5873963,4.1461778,-3.4196146,-2.2412048 C01 [X(C5H12Cl1O2P1S2)] 0.1425395 0.5547895 -0.6934347 0.000010818 0.000009321 0.000014097 0.000032139 -0.000031172 0.000044476 0.000035303 -0.000012351 0.000061633 -0.000071480 0.000035662 -0.000046222 0.000033791 -0.000029763 -0.000007628 -0.000024042 0.000008908 -0.000022192 -0.000009093 0.000027258 0.000002580 0.000016289 -0.000022357 0.000015693 -0.000015088 -0.000009474 -0.000008192 -0.000001851 0.000018550 -0.000000024 -0.000023310 0.000016281 -0.000072229 -0.000002091 -0.000004922 -0.000003061 0.000005097 -0.000003713 0.000002739 0.000001163 0.000007318 -0.000002685 -0.000003238 0.000002154 0.000002431 0.000008719 0.000005599 -0.000003964 0.000004212 -0.000003255 -0.000000222 0.000003553 0.000002477 -0.000000865 -0.000004537 -0.000004353 0.000004834 0.000002167 -0.000000175 0.000002527 0.000001544 -0.000002724 -0.000001315 0.000003388 -0.000008220 0.000006723 -0.000003454 -0.000001050 0.000010867 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7421,-.0257,-1.4781;-.9857,1.0679,.8012;1.6833,-.4801,2.1282;.741,-.1582,.4673;.2119,-1.4121,-.3849;1.5287,.5638,-.7398;-.6589,-2.4182,.2088;2.6786,1.4309,-.5273;-.9892,-3.4151,-.8797;2.2734,2.8098,-.0396;-1.5841,1.2601,-.9095;-.1297,-2.8814,1.0457;-1.5587,-1.9229,.5834;3.3602,.9445,.1742;3.1528,1.473,-1.508;-1.6397,-4.1957,-.4757;-1.5062,-2.9192,-1.703;-.0801,-3.8826,-1.263;3.1583,3.4509,.0076;1.5521,3.2674,-.7207;1.8324,2.763,.9576;-2.1259,2.2016,-.9521;-.7474,1.2679,-1.6033; Gaussian 16 GINC-DEPAZ04 ALCAMI Optimization Chlormephos CONF113 gas EM64L-G16RevC.01 63 C1[X(C5H12ClO2PS2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7421,-.0257,-1.4781;-.9857,1.0679,.8012;1.6833,-.4801,2.1282;.741,-.1582,.4673;.2119,-1.4121,-.3849;1.5287,.5638,-.7398;-.6589,-2.4182,.2088;2.6786,1.4309,-.5273;-.9892,-3.4151,-.8797;2.2734,2.8098,-.0396;-1.5841,1.2601,-.9095;-.1297,-2.8814,1.0457;-1.5587,-1.9229,.5834;3.3602,.9445,.1742;3.1528,1.473,-1.508;-1.6397,-4.1957,-.4757;-1.5062,-2.9192,-1.703;-.0801,-3.8826,-1.263;3.1583,3.4509,.0076;1.5521,3.2674,-.7207;1.8324,2.763,.9576;-2.1259,2.2016,-.9521;-.7474,1.2679,-1.6033; Optimization Chlormephos CONF113 gas 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 35 32 32 31 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.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 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 11 4 5 6 7 8 9 12 13 10 14 15 16 17 18 19 20 21 22 23 1.8214 2.1439 1.8225 1.9365 1.6058 1.6121 1.457 1.4559 1.5125 1.0932 1.0933 1.5177 1.0924 1.0901 1.0935 1.0913 1.0918 1.0938 1.0925 1.0914 1.0871 1.087 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 4 2 2 2 3 3 5 4 4 5 5 5 9 9 12 6 6 6 10 10 14 7 7 7 16 16 17 8 8 8 19 19 20 1 1 1 2 2 22 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 3 5 6 5 6 6 7 8 9 12 13 12 13 13 10 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 2 22 23 22 23 23 100.2866 110.6984 105.3 104.7141 119.0591 118.6118 96.5054 121.3202 122.9183 106.9997 108.3752 108.5829 112.1724 111.433 109.1519 112.1554 108.743 103.6105 111.3919 111.7238 108.8812 109.5489 110.298 110.6747 108.7414 108.6198 108.9134 109.2906 110.8845 111.2524 108.4007 108.2157 108.7144 115.2993 106.396 107.173 106.9601 110.3129 110.6344 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 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 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 5 5 5 12 12 12 13 13 13 6 6 6 14 14 14 15 15 15 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 11 11 11 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 5 6 1 22 23 7 7 7 8 8 8 9 12 13 10 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 177.0837 -52.9999 48.1447 88.9313 -152.9975 -32.6164 -69.6128 55.2223 -176.8441 99.5555 -24.4666 -152.7144 178.3099 -60.5323 57.9179 -77.4352 46.2096 161.9159 179.6813 -60.6581 59.9368 60.9595 -179.38 -58.7851 -61.7631 57.8974 178.4923 -174.3469 -54.9075 66.2149 63.5044 -177.0561 -55.9338 -58.5145 60.925 -177.9527 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. 0.00269 0.00273 0.00393 0.00417 0.00597 0.00870 0.01030 0.02647 0.04362 0.04386 0.04450 0.04489 0.04595 0.04637 0.05991 0.06326 0.06966 0.09313 0.09529 0.09635 0.09859 0.11014 0.11252 0.11664 0.12339 0.12388 0.12506 0.12542 0.13388 0.13473 0.13611 0.14306 0.15012 0.16587 0.16718 0.17147 0.18575 0.19530 0.20472 0.22363 0.23189 0.24048 0.25237 0.27704 0.28034 0.29251 0.30920 0.31541 0.32901 0.33348 0.33555 0.33565 0.33648 0.33684 0.34255 0.34290 0.34380 0.34637 0.34855 0.34904 0.35682 0.37860 0.40606 Angle between quadratic step and forces= 70.89 degrees. 1 2 3 0.00088532 0.00000139 0.00000000 0.00000041 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.44202 4.05131 3.44401 3.65946 3.03452 3.04639 2.75338 2.75119 2.85825 2.06588 2.06606 2.86808 2.06431 2.05993 2.06639 2.06218 2.06329 2.06689 2.06446 2.06241 2.05441 2.05412 1.75033 1.93205 1.83783 1.82761 2.07797 2.07017 1.68434 2.11744 2.14533 1.86750 1.89150 1.89513 1.95778 1.94487 1.90506 1.95748 1.89792 1.80835 1.94416 1.94995 1.90033 1.91199 1.92506 1.93164 1.89790 1.89577 1.90090 1.90748 1.93530 1.94172 1.89195 1.88872 1.89742 2.01235 1.85696 1.87052 1.86681 1.92532 1.93093 3.09069 -0.92502 0.84028 1.55214 -2.67031 -0.56926 -1.21497 0.96381 -3.08651 1.73757 -0.42702 -2.66537 3.11209 -1.05649 1.01086 -1.35150 0.80651 2.82597 3.13603 -1.05868 1.04609 1.06394 -3.13077 -1.02599 -1.07797 1.01050 3.11528 -3.04293 -0.95832 1.15567 1.10836 -3.09021 -0.97623 -1.02127 1.06334 -3.10586 -0.00002 -0.00002 0.00005 0.00007 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -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 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00002 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 -0.00021 -0.00032 0.00037 0.00030 0.00006 0.00004 -0.00002 0.00005 0.00004 0.00001 -0.00002 0.00003 -0.00003 -0.00000 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00003 -0.00003 0.00012 -0.00013 0.00038 -0.00008 -0.00022 0.00006 0.00006 -0.00009 -0.00008 0.00001 -0.00001 0.00008 -0.00009 0.00004 -0.00003 -0.00013 0.00010 0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00005 -0.00008 0.00005 -0.00001 -0.00001 0.00003 0.00001 -0.00010 0.00002 -0.00002 0.00006 -0.00012 0.00014 0.00013 -0.00013 -0.00012 0.00012 -0.00103 -0.00112 -0.00096 -0.00030 -0.00029 -0.00029 0.00171 0.00170 0.00170 0.00165 0.00186 0.00205 -0.00092 -0.00102 -0.00102 -0.00105 -0.00108 -0.00101 -0.00032 -0.00023 -0.00026 -0.00027 -0.00018 -0.00021 -0.00019 -0.00010 -0.00013 -0.00060 -0.00054 -0.00053 -0.00062 -0.00057 -0.00056 -0.00065 -0.00059 -0.00058 -0.00021 -0.00032 0.00037 0.00030 0.00006 0.00004 -0.00002 0.00005 0.00004 0.00001 -0.00002 0.00003 -0.00003 -0.00000 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00003 -0.00003 0.00012 -0.00013 0.00038 -0.00008 -0.00022 0.00006 0.00006 -0.00009 -0.00008 0.00001 -0.00001 0.00008 -0.00009 0.00004 -0.00003 -0.00013 0.00010 0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00005 -0.00008 0.00005 -0.00001 -0.00001 0.00003 0.00001 -0.00010 0.00002 -0.00002 0.00006 -0.00012 0.00014 0.00013 -0.00013 -0.00012 0.00012 -0.00103 -0.00112 -0.00096 -0.00030 -0.00029 -0.00029 0.00171 0.00170 0.00170 0.00165 0.00186 0.00205 -0.00092 -0.00102 -0.00102 -0.00105 -0.00108 -0.00101 -0.00032 -0.00023 -0.00026 -0.00027 -0.00018 -0.00021 -0.00019 -0.00010 -0.00013 -0.00060 -0.00054 -0.00053 -0.00062 -0.00057 -0.00056 -0.00065 -0.00059 -0.00058 3.44181 4.05099 3.44438 3.65975 3.03458 3.04644 2.75336 2.75124 2.85829 2.06588 2.06605 2.86810 2.06428 2.05993 2.06636 2.06217 2.06329 2.06688 2.06445 2.06241 2.05438 2.05409 1.75045 1.93192 1.83821 1.82752 2.07776 2.07022 1.68440 2.11735 2.14525 1.86751 1.89150 1.89521 1.95769 1.94491 1.90503 1.95735 1.89802 1.80837 1.94415 1.94996 1.90035 1.91199 1.92512 1.93156 1.89794 1.89577 1.90088 1.90751 1.93531 1.94162 1.89197 1.88870 1.89748 2.01223 1.85710 1.87065 1.86668 1.92520 1.93105 3.08966 -0.92614 0.83932 1.55184 -2.67059 -0.56955 -1.21327 0.96551 -3.08481 1.73922 -0.42517 -2.66332 3.11117 -1.05751 1.00984 -1.35255 0.80543 2.82496 3.13571 -1.05891 1.04583 1.06367 -3.13095 -1.02621 -1.07816 1.01040 3.11514 -3.04352 -0.95886 1.15514 1.10774 -3.09078 -0.97679 -1.02192 1.06275 -3.10644 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000011 0.002799 0.000885 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.059666e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 357 A 346 A 346 551 357 61 61 1155.6730812459 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0264116307 0.000000 3.078365 0.000000 5.726814 3.358709 0.000000 3.991781 2.143862 1.936501 0.000000 3.441413 2.998595 3.057680 1.605801 0.000000 4.374051 2.991757 3.055932 1.612081 2.400830 0.000000 3.592972 3.551135 3.595270 2.670947 1.457026 3.818016 0.000000 5.693037 3.914592 3.419708 2.696153 3.766708 1.455865 5.147488 0.000000 3.862454 4.787748 4.980320 3.926228 2.387316 4.710691 1.512523 6.087786 0.000000 5.938445 3.789830 3.983879 3.378538 4.711042 2.467709 5.999341 1.517720 7.078125 0.000000 1.821440 1.822494 4.788708 3.051730 3.262091 3.194180 3.954255 4.283238 4.712933 4.247188 0.000000 4.620577 4.048418 3.197613 2.916920 2.079013 4.219883 1.093214 5.381204 2.175062 6.272391 4.805221 0.000000 3.041304 3.052972 3.870226 2.901056 2.081720 4.179252 1.093314 5.516969 2.166010 6.121418 3.515765 1.781769 0.000000 6.396086 4.392578 2.942643 2.856941 3.972179 2.082040 5.240403 1.092385 6.247733 2.169384 5.071474 5.251303 5.708315 0.000000 6.082550 4.756400 4.381279 3.518470 4.270163 2.013628 5.711199 1.090068 6.437755 2.171735 4.779286 6.021390 6.172877 1.775454 0.000000 4.428210 5.455658 5.623926 4.781071 3.344414 5.723735 2.142493 7.092955 1.093484 8.036192 5.473296 2.514471 2.508823 7.200240 7.494558 0.000000 3.154473 4.736982 5.549724 4.169290 2.638215 4.719013 2.150287 6.149664 1.091259 7.062134 4.254673 3.074324 2.494590 6.491036 6.405909 1.775767 0.000000 4.691358 5.439599 5.117314 4.188059 2.638156 4.757381 2.155452 6.032080 1.091845 7.198957 5.369796 2.517005 3.071869 6.099410 6.260587 1.774891 1.776340 0.000000 7.007839 4.845724 4.703720 4.368112 5.699517 3.398512 7.004109 2.143962 8.070380 1.093754 5.303901 7.210162 7.173515 2.519995 2.491809 9.040216 8.078485 8.116826 0.000000 5.464318 3.687030 4.709258 3.715376 4.879214 2.703780 6.170753 2.163124 7.151155 1.092466 3.728361 6.614860 6.190056 3.076656 2.530169 8.120702 6.970798 7.354007 1.773172 0.000000 5.885209 3.292294 3.451083 3.156685 4.675424 2.794572 5.797523 2.166887 7.035986 1.091378 4.173378 5.976301 5.796260 2.500872 3.079986 7.907786 7.107147 7.263109 1.770223 1.774735 0.000000 2.370113 2.378928 5.584791 3.975228 4.341190 4.010419 4.984199 4.884484 5.731009 4.533920 1.087147 5.814919 4.437432 5.739871 5.357676 6.433443 5.212583 6.426547 5.514076 3.836310 4.430598 0.000000 2.380830 2.424554 4.784129 2.921737 3.096323 2.534120 4.108406 3.594692 4.744751 3.734643 1.086993 4.961453 3.952381 4.487340 3.906707 5.649710 4.256523 5.204770 4.755521 3.172446 3.930460 1.787828 0.000000 C5H12ClO2PS2 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 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7305,-1.5845,.0803;-.0589,-1.0281,-1.3441;1.7652,1.777,-1.0531;.6427,.5448,-.0674;-.6671,1.105,.6736;1.266,-.2132,1.2115;-1.687,1.851,-.0517;2.6942,-.4429,1.3766;-2.7816,2.181,.9385;3.1916,-1.5934,.5208;-.9803,-2.0386,-.1394;-1.2248,2.749,-.4703;-2.0612,1.2267,-.8675;3.2272,.4829,1.1485;2.7983,-.657,2.4404;-3.57,2.7488,.4367;-3.2135,1.2649,1.3446;-2.3889,2.7821,1.7611;4.2418,-1.79,.7547;2.6183,-2.5021,.7185;3.1173,-1.3568,-.542;-.9726,-3.0603,-.5108;-.5091,-1.9829,.8386; 0.7708658 0.4928600 0.3806645 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 NBasis= 346 RedAO= T EigKep= 1.92D-05 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 354 351 351 351 354 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1946.43673755560 -1946.43673756 1 1.942263197029e+03 -6.924619466188e+03 1.880272861988e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415315808 LenY= 1415187918 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7086 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 69 IRICut= 172 DoRegI=T DoRafI=T 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= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 69 NMatS0= 69 NMatT0= 0 NMatD0= 69 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.84% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.41D-14 1.39D-09 XBig12= 1.36D+02 2.61D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.41D-14 1.39D-09 XBig12= 2.31D+01 6.61D-01. 69 vectors produced by pass 2 Test12= 2.41D-14 1.39D-09 XBig12= 3.61D-01 6.41D-02. 69 vectors produced by pass 3 Test12= 2.41D-14 1.39D-09 XBig12= 1.90D-03 5.12D-03. 69 vectors produced by pass 4 Test12= 2.41D-14 1.39D-09 XBig12= 9.35D-06 2.96D-04. 58 vectors produced by pass 5 Test12= 2.41D-14 1.39D-09 XBig12= 1.71D-08 1.07D-05. 18 vectors produced by pass 6 Test12= 2.41D-14 1.39D-09 XBig12= 1.81D-11 4.47D-07. 3 vectors produced by pass 7 Test12= 2.41D-14 1.39D-09 XBig12= 1.96D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 424 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.095 8.994 148.320 -5.890 -4.380 119.947 227.877 28.330 219.327 -16.713 -12.262 194.999 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11716.300S Wed Sep 4 18:35:55 2024 -101.55341 -88.87664 -88.82014 -77.20030 -19.17111 -19.16784 -10.27517 -10.24851 -10.24160 -10.17945 -10.17218 -9.46786 -7.96327 -7.90797 -7.23260 -7.22264 -7.22229 -6.68274 -5.92696 -5.92326 -5.91722 -5.87233 -5.86468 -5.86444 -4.84467 -4.84444 -4.84297 -1.09351 -1.05177 -0.87485 -0.80907 -0.77743 -0.77105 -0.73990 -0.67248 -0.65261 -0.63719 -0.57425 -0.53256 -0.51427 -0.49852 -0.49094 -0.47498 -0.45448 -0.44546 -0.43427 -0.43023 -0.40481 -0.40297 -0.39810 -0.39062 -0.37125 -0.36224 -0.34949 -0.33086 -0.32168 -0.31632 -0.30667 -0.28173 -0.25825 -0.25602 -0.03181 -0.02375 -0.00293 -0.00175 0.01149 0.01296 0.02120 0.02519 0.02959 0.03232 0.03863 0.04325 0.04745 0.05576 0.06205 0.06760 0.06881 0.07238 0.07731 0.08125 0.08402 0.08723 0.09302 0.09522 0.10176 0.10275 0.11010 0.11221 0.11583 0.12008 0.12383 0.12623 0.13687 0.14014 0.14445 0.15011 0.15393 0.16178 0.16573 0.17439 0.17679 0.18209 0.18759 0.18992 0.19459 0.20221 0.20885 0.21331 0.22403 0.22807 0.23366 0.24219 0.24703 0.25655 0.26780 0.27294 0.27652 0.28011 0.29292 0.29539 0.30730 0.31454 0.32088 0.32208 0.32738 0.33450 0.34223 0.34845 0.35452 0.36654 0.36816 0.38059 0.38978 0.39830 0.40018 0.41485 0.42128 0.42839 0.45157 0.46483 0.47469 0.47509 0.48491 0.50235 0.51142 0.52173 0.53606 0.53821 0.55110 0.55674 0.58515 0.59159 0.60972 0.62361 0.63461 0.64435 0.65099 0.66145 0.66424 0.67519 0.67970 0.68354 0.70256 0.70401 0.70781 0.72005 0.73069 0.74736 0.75102 0.76354 0.76816 0.80229 0.81799 0.83181 0.83633 0.85635 0.86122 0.88566 0.88981 0.89313 0.89965 0.91113 0.92408 0.93056 0.94350 0.95728 0.96303 0.97369 0.99164 1.00233 1.01712 1.04462 1.06029 1.08298 1.09386 1.12027 1.16304 1.17333 1.18619 1.21812 1.23912 1.25472 1.26331 1.27181 1.28573 1.31004 1.33069 1.39176 1.41483 1.45215 1.45420 1.51102 1.51591 1.53042 1.53838 1.54529 1.54895 1.55668 1.56984 1.58543 1.60653 1.60777 1.62235 1.62551 1.62976 1.64529 1.65423 1.67965 1.69169 1.69948 1.71242 1.72650 1.73751 1.75250 1.76383 1.77074 1.79274 1.81690 1.82548 1.84858 1.85094 1.86151 1.87943 1.91981 1.93633 1.94884 1.96424 2.01632 2.04096 2.05704 2.06626 2.08969 2.09179 2.15808 2.16196 2.17332 2.24819 2.26830 2.30456 2.30759 2.32911 2.36858 2.42184 2.44771 2.45954 2.46499 2.47166 2.48156 2.48488 2.50435 2.50928 2.55520 2.56466 2.57313 2.58065 2.60325 2.61956 2.62373 2.62615 2.64760 2.66452 2.69080 2.76855 2.79166 2.79936 2.82689 2.85012 2.85768 2.88500 2.90031 2.92870 2.97922 2.99760 3.07588 3.08901 3.10640 3.21408 3.24824 3.25316 3.30655 3.42648 3.68666 3.79389 3.80104 3.80151 3.81054 3.81595 3.81985 3.96205 3.99853 4.21099 4.21502 5.05533 5.06754 5.08956 5.11587 5.42936 5.51174 7.14145 7.90818 7.96641 9.75516 13.90493 13.97770 13.99692 17.33898 17.34331 17.36987 17.41596 17.43907 17.49792 23.73481 23.82653 23.84814 23.95552 23.96922 25.89697 26.04421 26.41286 49.88552 49.89496 163.26841 189.09494 189.16183 215.74660 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S S P O O C C C C C H H H H H H H H H H H H 0.138029 0.428063 -0.043933 -0.480321 0.042449 -0.071459 -0.244598 -0.213411 -0.537767 -0.469058 -0.744632 0.193802 0.187029 0.189908 0.167124 0.147600 0.164581 0.154759 0.147515 0.147289 0.193518 0.232608 0.270905 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl S S P O O C C C C C 0.138029 0.428063 -0.043933 -0.480321 0.042449 -0.071459 0.136232 0.143621 -0.070827 0.019264 -0.241119 0.00000 1.74329709e-01 -6.71342835e-01 5.72598379e-01 1.67095181e+02 8.99429736e+00 1.48320228e+02 -5.89040851e+00 -4.37964408e+00 1.19946912e+02 -7.0440 0.0009 0.0026 0.0038 5.2864 7.4249 38.1004 48.3714 58.9939 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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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) 0 1-A -1946.4367376 3.297E-9 2.107E-5 0.1762097 0.1912639 -1946.2454737 -1946.2445295 -1946.3045951 -0.7300309,7.3174287,-6.5873978,4.1461796,-3.4196119,-2.2412052 C01[X(C5H12Cl1O2P1S2)] 0.1425393 0.5547889 -0.6934355 -0.4798481 -0.1378565 -0.2842814 -0.3468171 -0.3000079 -0.2657419 -0.247156 -0.0664305 -0.3293996 -0.5927448 0.1035809 -0.1558564 0.1511288 -0.3174623 0.0665579 -0.334006 0.0312265 -0.2998693 -0.6918091 0.0602693 -0.3626023 0.0943039 -0.4485381 0.1705332 -0.3378723 0.1313374 -0.7896768 2.2816121 0.0659645 0.5521619 -0.0307066 1.9785876 -0.2679273 0.2234998 -0.1345559 1.9329264 -0.8937743 -0.5948068 -0.2009797 -0.4018839 -1.6335878 -0.2139461 -0.1023624 -0.277708 -0.6831711 -1.3457006 -0.5975574 0.1857323 -0.5555979 -1.0444191 0.2903392 0.4089546 0.3488528 -0.8875927 0.4844569 0.4588032 0.0657207 0.3058735 0.8692863 0.0816441 -0.0959182 -0.2340646 0.220271 0.7675332 0.4552351 -0.1929893 0.468874 0.7338315 -0.0972843 0.0814248 0.0850717 0.252927 0.0753487 -0.0515694 -0.0502654 -0.0373057 -0.0128732 -0.0639405 -0.0442857 -0.0626478 0.025704 0.0310473 0.0104623 0.0675311 -0.0403114 -0.1300174 -0.0387754 0.0052453 -0.081345 0.0316712 0.5042022 0.2992514 0.4442107 0.5496501 0.293081 0.3377393 0.5938627 0.1407838 0.5115325 -0.0050113 0.0117833 -0.0889311 -0.0194088 -0.0208435 0.0137527 -0.0229864 0.0825155 -0.0369943 -0.0499412 -0.0137419 0.0324592 0.0505713 -0.032679 -0.0727499 0.0478461 -0.0094459 0.0321613 -0.0210978 -0.0043705 -0.0135992 0.032473 -0.0380323 0.0364849 -0.1214606 -0.0052399 0.0330559 -0.0139298 -0.0360784 0.0614863 -0.0616003 0.0049787 -0.001176 0.1050281 -0.0020843 -0.0757606 0.0084117 -0.1098303 0.0348907 -0.0888855 -0.0533552 0.0157945 0.0512996 0.0451822 0.0239974 0.0308764 0.0259147 -0.0548736 0.0490569 0.0396529 0.0755414 -0.0582553 0.0171895 -0.0313831 -0.0599027 0.0954967 0.0666621 0.0365421 0.0312985 -0.0338538 0.0185716 -0.0541263 0.0351132 -0.0783329 -0.1240026 -0.0023506 -0.0915358 -0.0197296 0.0037635 -0.0006294 -0.0038671 0.0959761 -0.0067129 0.0946494 -0.0795498 0.0439161 0.0290517 0.0064278 -0.0860781 0.0362876 -0.0148623 0.0452421 0.0415661 0.0586051 0.012829 0.0604368 0.031168 0.0711386 0.0190143 -0.0511878 -0.0040682 -0.0057937 -0.0776663 -0.0279561 -0.0354904 -0.0295204 -0.1214945 0.0055812 0.01017 0.0141429 -0.0473692 -0.0055151 -0.0932095 0.0468309 -0.0448308 -0.0343666 -0.0115276 -0.0056084 155.0614795|6.7094621|144.0953905|23.6028501|-2.5308813|136.2054512 0.000010836 0.000009338 0.000014113 0.000032152 -0.000031154 0.000044496 0.000035298 -0.000012332 0.000061641 -0.000071500 0.000035584 -0.000046250 0.000033796 -0.000029738 -0.000007608 -0.000024058 0.000008903 -0.000022201 -0.000009077 0.000027281 0.000002580 0.000016322 -0.000022328 0.000015706 -0.000015097 -0.000009475 -0.000008202 -0.000001842 0.000018545 -0.000000030 -0.000023344 0.000016248 -0.000072276 -0.000002092 -0.000004926 -0.000003058 0.000005097 -0.000003718 0.000002739 0.000001160 0.000007315 -0.000002685 -0.000003241 0.000002151 0.000002426 0.000008719 0.000005598 -0.000003964 0.000004215 -0.000003257 -0.000000217 0.000003553 0.000002477 -0.000000865 -0.000004540 -0.000004356 0.000004834 0.000002162 -0.000000173 0.000002523 0.000001540 -0.000002725 -0.000001309 0.000003394 -0.000008215 0.000006730 -0.000003450 -0.000001042 0.000010876 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7421,-.0257,-1.4781;-.9857,1.0679,.8012;1.6833,-.4801,2.1282;.741,-.1582,.4673;.2119,-1.4121,-.3849;1.5287,.5638,-.7398;-.6589,-2.4182,.2088;2.6786,1.4309,-.5273;-.9892,-3.4151,-.8797;2.2734,2.8098,-.0396;-1.5841,1.2601,-.9095;-.1297,-2.8814,1.0457;-1.5587,-1.9229,.5834;3.3602,.9445,.1742;3.1528,1.473,-1.508;-1.6397,-4.1957,-.4757;-1.5062,-2.9192,-1.703;-.0801,-3.8826,-1.263;3.1583,3.4509,.0076;1.5521,3.2674,-.7207;1.8324,2.763,.9576;-2.1259,2.2016,-.9521;-.7474,1.2679,-1.6033; Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C5H12ClO2PS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7421,-.0257,-1.4781;-.9857,1.0679,.8012;1.6833,-.4801,2.1282;.741,-.1582,.4673;.2119,-1.4121,-.3849;1.5287,.5638,-.7398;-.6589,-2.4182,.2088;2.6786,1.4309,-.5273;-.9892,-3.4151,-.8797;2.2734,2.8098,-.0396;-1.5841,1.2601,-.9095;-.1297,-2.8814,1.0457;-1.5587,-1.9229,.5834;3.3602,.9445,.1742;3.1528,1.473,-1.508;-1.6397,-4.1957,-.4757;-1.5062,-2.9192,-1.703;-.0801,-3.8826,-1.263;3.1583,3.4509,.0076;1.5521,3.2674,-.7207;1.8324,2.763,.9576;-2.1259,2.2016,-.9521;-.7474,1.2679,-1.6033; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Chlormephos CONF113 gas 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 35 32 32 31 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 357 A 346 A 346 551 357 61 61 1155.6730812459 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0264116307 0.000000 3.078365 0.000000 5.726814 3.358709 0.000000 3.991781 2.143862 1.936501 0.000000 3.441413 2.998595 3.057680 1.605801 0.000000 4.374051 2.991757 3.055932 1.612081 2.400830 0.000000 3.592972 3.551135 3.595270 2.670947 1.457026 3.818016 0.000000 5.693037 3.914592 3.419708 2.696153 3.766708 1.455865 5.147488 0.000000 3.862454 4.787748 4.980320 3.926228 2.387316 4.710691 1.512523 6.087786 0.000000 5.938445 3.789830 3.983879 3.378538 4.711042 2.467709 5.999341 1.517720 7.078125 0.000000 1.821440 1.822494 4.788708 3.051730 3.262091 3.194180 3.954255 4.283238 4.712933 4.247188 0.000000 4.620577 4.048418 3.197613 2.916920 2.079013 4.219883 1.093214 5.381204 2.175062 6.272391 4.805221 0.000000 3.041304 3.052972 3.870226 2.901056 2.081720 4.179252 1.093314 5.516969 2.166010 6.121418 3.515765 1.781769 0.000000 6.396086 4.392578 2.942643 2.856941 3.972179 2.082040 5.240403 1.092385 6.247733 2.169384 5.071474 5.251303 5.708315 0.000000 6.082550 4.756400 4.381279 3.518470 4.270163 2.013628 5.711199 1.090068 6.437755 2.171735 4.779286 6.021390 6.172877 1.775454 0.000000 4.428210 5.455658 5.623926 4.781071 3.344414 5.723735 2.142493 7.092955 1.093484 8.036192 5.473296 2.514471 2.508823 7.200240 7.494558 0.000000 3.154473 4.736982 5.549724 4.169290 2.638215 4.719013 2.150287 6.149664 1.091259 7.062134 4.254673 3.074324 2.494590 6.491036 6.405909 1.775767 0.000000 4.691358 5.439599 5.117314 4.188059 2.638156 4.757381 2.155452 6.032080 1.091845 7.198957 5.369796 2.517005 3.071869 6.099410 6.260587 1.774891 1.776340 0.000000 7.007839 4.845724 4.703720 4.368112 5.699517 3.398512 7.004109 2.143962 8.070380 1.093754 5.303901 7.210162 7.173515 2.519995 2.491809 9.040216 8.078485 8.116826 0.000000 5.464318 3.687030 4.709258 3.715376 4.879214 2.703780 6.170753 2.163124 7.151155 1.092466 3.728361 6.614860 6.190056 3.076656 2.530169 8.120702 6.970798 7.354007 1.773172 0.000000 5.885209 3.292294 3.451083 3.156685 4.675424 2.794572 5.797523 2.166887 7.035986 1.091378 4.173378 5.976301 5.796260 2.500872 3.079986 7.907786 7.107147 7.263109 1.770223 1.774735 0.000000 2.370113 2.378928 5.584791 3.975228 4.341190 4.010419 4.984199 4.884484 5.731009 4.533920 1.087147 5.814919 4.437432 5.739871 5.357676 6.433443 5.212583 6.426547 5.514076 3.836310 4.430598 0.000000 2.380830 2.424554 4.784129 2.921737 3.096323 2.534120 4.108406 3.594692 4.744751 3.734643 1.086993 4.961453 3.952381 4.487340 3.906707 5.649710 4.256523 5.204770 4.755521 3.172446 3.930460 1.787828 0.000000 C5H12ClO2PS2 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 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7305,-1.5845,.0803;-.0589,-1.0281,-1.3441;1.7652,1.777,-1.0531;.6427,.5448,-.0674;-.6671,1.105,.6736;1.266,-.2132,1.2115;-1.687,1.851,-.0517;2.6942,-.4429,1.3766;-2.7816,2.181,.9385;3.1916,-1.5934,.5208;-.9803,-2.0386,-.1394;-1.2248,2.749,-.4703;-2.0612,1.2267,-.8675;3.2272,.4829,1.1485;2.7983,-.657,2.4404;-3.57,2.7488,.4367;-3.2135,1.2649,1.3446;-2.3889,2.7821,1.7611;4.2418,-1.79,.7547;2.6183,-2.5021,.7185;3.1173,-1.3568,-.542;-.9726,-3.0603,-.5108;-.5091,-1.9829,.8386; 0.7708658 0.4928600 0.3806645 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 NBasis= 346 RedAO= T EigKep= 1.92D-05 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 354 351 351 351 354 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1946.43673755565 -1946.43673756 1 1.942263196262e+03 -6.924619466266e+03 1.880272862833e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415315808 LenY= 1415187918 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. Fock matrices will be formed incrementally for 20 cycles. PT122.800S Wed Sep 4 18:36:11 2024 -101.55341 -88.87664 -88.82014 -77.20030 -19.17111 -19.16784 -10.27517 -10.24851 -10.24160 -10.17945 -10.17218 -9.46786 -7.96327 -7.90797 -7.23260 -7.22264 -7.22229 -6.68274 -5.92696 -5.92326 -5.91722 -5.87233 -5.86468 -5.86444 -4.84467 -4.84444 -4.84297 -1.09351 -1.05177 -0.87485 -0.80907 -0.77743 -0.77105 -0.73990 -0.67248 -0.65261 -0.63719 -0.57425 -0.53256 -0.51427 -0.49852 -0.49094 -0.47498 -0.45448 -0.44546 -0.43427 -0.43023 -0.40481 -0.40297 -0.39810 -0.39062 -0.37125 -0.36224 -0.34949 -0.33086 -0.32168 -0.31632 -0.30667 -0.28173 -0.25825 -0.25602 -0.03181 -0.02375 -0.00293 -0.00175 0.01149 0.01296 0.02120 0.02519 0.02959 0.03232 0.03863 0.04325 0.04745 0.05576 0.06205 0.06760 0.06881 0.07238 0.07731 0.08125 0.08402 0.08723 0.09302 0.09522 0.10176 0.10275 0.11010 0.11221 0.11583 0.12008 0.12383 0.12623 0.13687 0.14014 0.14445 0.15011 0.15393 0.16178 0.16573 0.17439 0.17679 0.18209 0.18759 0.18992 0.19459 0.20221 0.20885 0.21331 0.22403 0.22807 0.23366 0.24219 0.24703 0.25655 0.26780 0.27294 0.27652 0.28011 0.29292 0.29539 0.30730 0.31454 0.32088 0.32208 0.32738 0.33450 0.34223 0.34845 0.35452 0.36654 0.36816 0.38059 0.38978 0.39830 0.40018 0.41485 0.42128 0.42839 0.45157 0.46483 0.47469 0.47509 0.48491 0.50235 0.51142 0.52173 0.53606 0.53821 0.55110 0.55674 0.58515 0.59159 0.60972 0.62361 0.63461 0.64435 0.65099 0.66145 0.66424 0.67519 0.67970 0.68354 0.70256 0.70401 0.70781 0.72005 0.73069 0.74736 0.75102 0.76354 0.76816 0.80229 0.81799 0.83181 0.83633 0.85635 0.86122 0.88566 0.88981 0.89313 0.89965 0.91113 0.92408 0.93056 0.94350 0.95728 0.96303 0.97369 0.99164 1.00233 1.01712 1.04462 1.06029 1.08298 1.09386 1.12027 1.16304 1.17333 1.18619 1.21812 1.23912 1.25472 1.26331 1.27181 1.28573 1.31004 1.33069 1.39176 1.41484 1.45215 1.45420 1.51102 1.51591 1.53042 1.53838 1.54529 1.54895 1.55668 1.56984 1.58543 1.60653 1.60777 1.62235 1.62551 1.62976 1.64529 1.65423 1.67965 1.69169 1.69948 1.71242 1.72650 1.73751 1.75250 1.76383 1.77074 1.79274 1.81690 1.82548 1.84858 1.85094 1.86151 1.87943 1.91981 1.93633 1.94884 1.96424 2.01632 2.04096 2.05704 2.06626 2.08969 2.09179 2.15808 2.16196 2.17332 2.24819 2.26830 2.30456 2.30759 2.32911 2.36858 2.42184 2.44771 2.45954 2.46499 2.47166 2.48156 2.48488 2.50435 2.50928 2.55520 2.56466 2.57313 2.58065 2.60325 2.61956 2.62373 2.62615 2.64760 2.66452 2.69080 2.76855 2.79166 2.79936 2.82689 2.85012 2.85768 2.88500 2.90031 2.92870 2.97922 2.99760 3.07588 3.08901 3.10640 3.21408 3.24824 3.25316 3.30655 3.42648 3.68666 3.79389 3.80104 3.80151 3.81054 3.81595 3.81985 3.96205 3.99853 4.21099 4.21502 5.05533 5.06754 5.08956 5.11587 5.42936 5.51174 7.14145 7.90818 7.96642 9.75516 13.90493 13.97770 13.99692 17.33898 17.34331 17.36987 17.41596 17.43907 17.49792 23.73481 23.82653 23.84814 23.95552 23.96922 25.89697 26.04421 26.41286 49.88552 49.89496 163.26841 189.09494 189.16183 215.74660 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S S P O O C C C C C H H H H H H H H H H H H 0.138029 0.428063 -0.043932 -0.480321 0.042448 -0.071459 -0.244598 -0.213411 -0.537767 -0.469058 -0.744632 0.193802 0.187029 0.189908 0.167124 0.147600 0.164581 0.154759 0.147515 0.147289 0.193518 0.232608 0.270905 -0.00000 0.4431 -1.7064 1.4554 2.2861 -93.5371 -92.7652 -100.6318 -9.8971 5.7079 0.4205 2.1076 2.8795 -4.9871 -9.8971 5.7079 0.4205 15.2233 -17.8704 15.9022 -14.0951 6.2021 18.6107 1.2487 -4.5723 4.0160 -1.3615 -2240.8031 -1350.0053 -578.5662 -72.4195 47.1157 -18.0859 14.1589 20.6120 2.4625 -626.8933 -473.1270 -328.0321 -5.3834 11.7333 -3.1941 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ04 ALCAMI 2024-09-04T00:00:00.000 0 Wavefunction Chlormephos CONF113 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1946.4367376 RMSD=4.134e-09 Dipole=0.1425394,0.5547899,-0.6934345 Quadrupole=-0.7300346,7.3174305,-6.5873959,4.1461776,-3.4196156,-2.2412047 PG=C01 [X(C5H12Cl1O2P1S2)] 0 -2.7421490123 -0.0256916587 -1.4780874522 0 -0.9856751931 1.0679370371 0.8011903601 0 1.68333923 -0.4801151372 2.1281500379 0 0.7409713374 -0.1581836868 0.4673253378 0 0.2118672209 -1.4120981515 -0.3849327831 0 1.528651785 0.5637921598 -0.739784931 0 -0.6589004218 -2.4181588693 0.2088094531 0 2.6786462909 1.4309295968 -0.5273486238 0 -0.9892469878 -3.4150548652 -0.8796731356 0 2.2734030922 2.809839406 -0.0396396535 0 -1.5840874564 1.2600939065 -0.9095003862 0 -0.1296757251 -2.8813855782 1.045743952 0 -1.5587211342 -1.9228538474 0.5834179707 0 3.3601787237 0.9445238469 0.1742408417 0 3.1527930789 1.4730341127 -1.5079912265 0 -1.6397281533 -4.1957024244 -0.4757277242 0 -1.5061584026 -2.9192126257 -1.7029520971 0 -0.0801046299 -3.8826459651 -1.2630073853 0 3.1583394654 3.4508922703 0.0076466248 0 1.552111498 3.2674029973 -0.720709547 0 1.832418479 2.7629555688 0.9575768623 0 -2.125916321 2.201635008 -0.9520572516 0 -0.747362639 1.2679451204 -1.6033188827 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C5H12ClO2PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7421,-.0257,-1.4781;-.9857,1.0679,.8012;1.6833,-.4801,2.1282;.741,-.1582,.4673;.2119,-1.4121,-.3849;1.5287,.5638,-.7398;-.6589,-2.4182,.2088;2.6786,1.4309,-.5273;-.9892,-3.4151,-.8797;2.2734,2.8098,-.0396;-1.5841,1.2601,-.9095;-.1297,-2.8814,1.0457;-1.5587,-1.9229,.5834;3.3602,.9445,.1742;3.1528,1.473,-1.508;-1.6397,-4.1957,-.4757;-1.5062,-2.9192,-1.703;-.0801,-3.8826,-1.263;3.1583,3.4509,.0076;1.5521,3.2674,-.7207;1.8324,2.763,.9576;-2.1259,2.2016,-.9521;-.7474,1.2679,-1.6033; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Chlormephos CONF113 gas 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 35 32 32 31 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 357 A 346 A 346 551 357 61 61 1155.6730812459 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0264116307 0.000000 3.078365 0.000000 5.726814 3.358709 0.000000 3.991781 2.143862 1.936501 0.000000 3.441413 2.998595 3.057680 1.605801 0.000000 4.374051 2.991757 3.055932 1.612081 2.400830 0.000000 3.592972 3.551135 3.595270 2.670947 1.457026 3.818016 0.000000 5.693037 3.914592 3.419708 2.696153 3.766708 1.455865 5.147488 0.000000 3.862454 4.787748 4.980320 3.926228 2.387316 4.710691 1.512523 6.087786 0.000000 5.938445 3.789830 3.983879 3.378538 4.711042 2.467709 5.999341 1.517720 7.078125 0.000000 1.821440 1.822494 4.788708 3.051730 3.262091 3.194180 3.954255 4.283238 4.712933 4.247188 0.000000 4.620577 4.048418 3.197613 2.916920 2.079013 4.219883 1.093214 5.381204 2.175062 6.272391 4.805221 0.000000 3.041304 3.052972 3.870226 2.901056 2.081720 4.179252 1.093314 5.516969 2.166010 6.121418 3.515765 1.781769 0.000000 6.396086 4.392578 2.942643 2.856941 3.972179 2.082040 5.240403 1.092385 6.247733 2.169384 5.071474 5.251303 5.708315 0.000000 6.082550 4.756400 4.381279 3.518470 4.270163 2.013628 5.711199 1.090068 6.437755 2.171735 4.779286 6.021390 6.172877 1.775454 0.000000 4.428210 5.455658 5.623926 4.781071 3.344414 5.723735 2.142493 7.092955 1.093484 8.036192 5.473296 2.514471 2.508823 7.200240 7.494558 0.000000 3.154473 4.736982 5.549724 4.169290 2.638215 4.719013 2.150287 6.149664 1.091259 7.062134 4.254673 3.074324 2.494590 6.491036 6.405909 1.775767 0.000000 4.691358 5.439599 5.117314 4.188059 2.638156 4.757381 2.155452 6.032080 1.091845 7.198957 5.369796 2.517005 3.071869 6.099410 6.260587 1.774891 1.776340 0.000000 7.007839 4.845724 4.703720 4.368112 5.699517 3.398512 7.004109 2.143962 8.070380 1.093754 5.303901 7.210162 7.173515 2.519995 2.491809 9.040216 8.078485 8.116826 0.000000 5.464318 3.687030 4.709258 3.715376 4.879214 2.703780 6.170753 2.163124 7.151155 1.092466 3.728361 6.614860 6.190056 3.076656 2.530169 8.120702 6.970798 7.354007 1.773172 0.000000 5.885209 3.292294 3.451083 3.156685 4.675424 2.794572 5.797523 2.166887 7.035986 1.091378 4.173378 5.976301 5.796260 2.500872 3.079986 7.907786 7.107147 7.263109 1.770223 1.774735 0.000000 2.370113 2.378928 5.584791 3.975228 4.341190 4.010419 4.984199 4.884484 5.731009 4.533920 1.087147 5.814919 4.437432 5.739871 5.357676 6.433443 5.212583 6.426547 5.514076 3.836310 4.430598 0.000000 2.380830 2.424554 4.784129 2.921737 3.096323 2.534120 4.108406 3.594692 4.744751 3.734643 1.086993 4.961453 3.952381 4.487340 3.906707 5.649710 4.256523 5.204770 4.755521 3.172446 3.930460 1.787828 0.000000 C5H12ClO2PS2 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 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7305,-1.5845,.0803;-.0589,-1.0281,-1.3441;1.7652,1.777,-1.0531;.6427,.5448,-.0674;-.6671,1.105,.6736;1.266,-.2132,1.2115;-1.687,1.851,-.0517;2.6942,-.4429,1.3766;-2.7816,2.181,.9385;3.1916,-1.5934,.5208;-.9803,-2.0386,-.1394;-1.2248,2.749,-.4703;-2.0612,1.2267,-.8675;3.2272,.4829,1.1485;2.7983,-.657,2.4404;-3.57,2.7488,.4367;-3.2135,1.2649,1.3446;-2.3889,2.7821,1.7611;4.2418,-1.79,.7547;2.6183,-2.5021,.7185;3.1173,-1.3568,-.542;-.9726,-3.0603,-.5108;-.5091,-1.9829,.8386; 0.7708658 0.4928600 0.3806645 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 NBasis= 346 RedAO= T EigKep= 1.92D-05 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 354 351 351 351 354 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1946.43673755565 -1946.43673756 1 1.942263196262e+03 -6.924619466266e+03 1.880272862833e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415315808 LenY= 1415187918 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. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.1291 241.73 0.0009 0.000 59 62 -0.14746 60 62 -0.28918 60 63 -0.14705 61 62 0.52329 61 63 0.29683 -1946.24824840 2 Singlet-A 5.2744 235.07 0.0062 0.000 60 62 0.53348 60 63 0.29433 61 62 0.29210 61 63 0.17576 3 Singlet-A 5.4727 226.55 0.0168 0.000 59 62 0.19731 60 62 0.15181 60 63 -0.36532 61 62 -0.23092 61 63 0.46962 4 Singlet-A 5.5747 222.40 0.0318 0.000 60 62 -0.28349 60 63 0.48493 61 62 -0.19555 61 63 0.32726 5 Singlet-A 5.7465 215.76 0.0086 0.000 59 62 0.59812 59 63 0.23928 60 62 -0.13418 61 62 0.19112 61 63 -0.12597 6 Singlet-A 5.9480 208.45 0.0077 0.000 59 63 -0.11212 60 64 -0.10781 60 65 0.15948 61 64 -0.35205 61 65 0.46167 61 66 -0.14790 61 67 -0.14899 61 68 0.15363 7 Singlet-A 6.0922 203.51 0.0707 0.000 59 62 -0.21793 59 63 0.53307 60 64 -0.28293 60 65 0.19935 8 Singlet-A 6.1644 201.13 0.0242 0.000 59 63 0.35384 60 64 0.43788 60 65 -0.17256 60 66 0.11562 60 69 -0.10274 61 63 0.10514 61 64 -0.26016 9 Singlet-A 6.2082 199.71 0.0280 0.000 60 64 0.16465 61 64 0.51531 61 65 0.37014 61 67 -0.10799 61 68 0.14283 61 69 -0.13930 10 Singlet-A 6.3070 196.58 0.0240 0.000 58 62 -0.10351 60 64 0.38565 60 65 0.46726 60 67 -0.10247 60 68 0.16673 61 65 -0.14343 61 66 -0.11041 61 69 0.12146 PT5537.100S Wed Sep 4 18:47:51 2024 -101.55341 -88.87664 -88.82014 -77.20030 -19.17111 -19.16784 -10.27517 -10.24851 -10.24160 -10.17945 -10.17218 -9.46786 -7.96327 -7.90797 -7.23260 -7.22264 -7.22229 -6.68274 -5.92696 -5.92326 -5.91722 -5.87233 -5.86468 -5.86444 -4.84467 -4.84444 -4.84297 -1.09351 -1.05177 -0.87485 -0.80907 -0.77743 -0.77105 -0.73990 -0.67248 -0.65261 -0.63719 -0.57425 -0.53256 -0.51427 -0.49852 -0.49094 -0.47498 -0.45448 -0.44546 -0.43427 -0.43023 -0.40481 -0.40297 -0.39810 -0.39062 -0.37125 -0.36224 -0.34949 -0.33086 -0.32168 -0.31632 -0.30667 -0.28173 -0.25825 -0.25602 -0.03181 -0.02375 -0.00293 -0.00175 0.01149 0.01296 0.02120 0.02519 0.02959 0.03232 0.03863 0.04325 0.04745 0.05576 0.06205 0.06760 0.06881 0.07238 0.07731 0.08125 0.08402 0.08723 0.09302 0.09522 0.10176 0.10275 0.11010 0.11221 0.11583 0.12008 0.12383 0.12623 0.13687 0.14014 0.14445 0.15011 0.15393 0.16178 0.16573 0.17439 0.17679 0.18209 0.18759 0.18992 0.19459 0.20221 0.20885 0.21331 0.22403 0.22807 0.23366 0.24219 0.24703 0.25655 0.26780 0.27294 0.27652 0.28011 0.29292 0.29539 0.30730 0.31454 0.32088 0.32208 0.32738 0.33450 0.34223 0.34845 0.35452 0.36654 0.36816 0.38059 0.38978 0.39830 0.40018 0.41485 0.42128 0.42839 0.45157 0.46483 0.47469 0.47509 0.48491 0.50235 0.51142 0.52173 0.53606 0.53821 0.55110 0.55674 0.58515 0.59159 0.60972 0.62361 0.63461 0.64435 0.65099 0.66145 0.66424 0.67519 0.67970 0.68354 0.70256 0.70401 0.70781 0.72005 0.73069 0.74736 0.75102 0.76354 0.76816 0.80229 0.81799 0.83181 0.83633 0.85635 0.86122 0.88566 0.88981 0.89313 0.89965 0.91113 0.92408 0.93056 0.94350 0.95728 0.96303 0.97369 0.99164 1.00233 1.01712 1.04462 1.06029 1.08298 1.09386 1.12027 1.16304 1.17333 1.18619 1.21812 1.23912 1.25472 1.26331 1.27181 1.28573 1.31004 1.33069 1.39176 1.41484 1.45215 1.45420 1.51102 1.51591 1.53042 1.53838 1.54529 1.54895 1.55668 1.56984 1.58543 1.60653 1.60777 1.62235 1.62551 1.62976 1.64529 1.65423 1.67965 1.69169 1.69948 1.71242 1.72650 1.73751 1.75250 1.76383 1.77074 1.79274 1.81690 1.82548 1.84858 1.85094 1.86151 1.87943 1.91981 1.93633 1.94884 1.96424 2.01632 2.04096 2.05704 2.06626 2.08969 2.09179 2.15808 2.16196 2.17332 2.24819 2.26830 2.30456 2.30759 2.32911 2.36858 2.42184 2.44771 2.45954 2.46499 2.47166 2.48156 2.48488 2.50435 2.50928 2.55520 2.56466 2.57313 2.58065 2.60325 2.61956 2.62373 2.62615 2.64760 2.66452 2.69080 2.76855 2.79166 2.79936 2.82689 2.85012 2.85768 2.88500 2.90031 2.92870 2.97922 2.99760 3.07588 3.08901 3.10640 3.21408 3.24824 3.25316 3.30655 3.42648 3.68666 3.79389 3.80104 3.80151 3.81054 3.81595 3.81985 3.96205 3.99853 4.21099 4.21502 5.05533 5.06754 5.08956 5.11587 5.42936 5.51174 7.14145 7.90818 7.96642 9.75516 13.90493 13.97770 13.99692 17.33898 17.34331 17.36987 17.41596 17.43907 17.49792 23.73481 23.82653 23.84814 23.95552 23.96922 25.89697 26.04421 26.41286 49.88552 49.89496 163.26841 189.09494 189.16183 215.74660 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S S P O O C C C C C H H H H H H H H H H H H 0.138029 0.428063 -0.043932 -0.480321 0.042448 -0.071459 -0.244598 -0.213411 -0.537767 -0.469058 -0.744632 0.193802 0.187029 0.189908 0.167124 0.147600 0.164581 0.154759 0.147515 0.147289 0.193518 0.232608 0.270905 -0.00000 0.4431 -1.7064 1.4554 2.2861 -93.5371 -92.7652 -100.6318 -9.8971 5.7079 0.4205 2.1076 2.8795 -4.9871 -9.8971 5.7079 0.4205 15.2233 -17.8704 15.9022 -14.0951 6.2021 18.6107 1.2487 -4.5723 4.0160 -1.3615 -2240.8031 -1350.0053 -578.5662 -72.4195 47.1157 -18.0859 14.1589 20.6120 2.4625 -626.8933 -473.1270 -328.0321 -5.3834 11.7333 -3.1941 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ04 ALCAMI 2024-09-04T00:00:00.000 0 Electronic spectrum Chlormephos CONF113 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1946.4367376 RMSD=4.114e-09 PG=C01 [X(C5H12Cl1O2P1S2)] 0 -2.7421490123 -0.0256916587 -1.4780874522 0 -0.9856751931 1.0679370371 0.8011903601 0 1.68333923 -0.4801151372 2.1281500379 0 0.7409713374 -0.1581836868 0.4673253378 0 0.2118672209 -1.4120981515 -0.3849327831 0 1.528651785 0.5637921598 -0.739784931 0 -0.6589004218 -2.4181588693 0.2088094531 0 2.6786462909 1.4309295968 -0.5273486238 0 -0.9892469878 -3.4150548652 -0.8796731356 0 2.2734030922 2.809839406 -0.0396396535 0 -1.5840874564 1.2600939065 -0.9095003862 0 -0.1296757251 -2.8813855782 1.045743952 0 -1.5587211342 -1.9228538474 0.5834179707 0 3.3601787237 0.9445238469 0.1742408417 0 3.1527930789 1.4730341127 -1.5079912265 0 -1.6397281533 -4.1957024244 -0.4757277242 0 -1.5061584026 -2.9192126257 -1.7029520971 0 -0.0801046299 -3.8826459651 -1.2630073853 0 3.1583394654 3.4508922703 0.0076466248 0 1.552111498 3.2674029973 -0.720709547 0 1.832418479 2.7629555688 0.9575768623 0 -2.125916321 2.201635008 -0.9520572516 0 -0.747362639 1.2679451204 -1.6033188827 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C5H12ClO2PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7421,-.0257,-1.4781;-.9857,1.0679,.8012;1.6833,-.4801,2.1282;.741,-.1582,.4673;.2119,-1.4121,-.3849;1.5287,.5638,-.7398;-.6589,-2.4182,.2088;2.6786,1.4309,-.5273;-.9892,-3.4151,-.8797;2.2734,2.8098,-.0396;-1.5841,1.2601,-.9095;-.1297,-2.8814,1.0457;-1.5587,-1.9229,.5834;3.3602,.9445,.1742;3.1528,1.473,-1.508;-1.6397,-4.1957,-.4757;-1.5062,-2.9192,-1.703;-.0801,-3.8826,-1.263;3.1583,3.4509,.0076;1.5521,3.2674,-.7207;1.8324,2.763,.9576;-2.1259,2.2016,-.9521;-.7474,1.2679,-1.6033; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Chlormephos CONF113 gas 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 35 32 32 31 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 635 A 569 A 569 829 635 61 61 1155.6730812459 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0264116307 0.000000 3.078365 0.000000 5.726814 3.358709 0.000000 3.991781 2.143862 1.936501 0.000000 3.441413 2.998595 3.057680 1.605801 0.000000 4.374051 2.991757 3.055932 1.612081 2.400830 0.000000 3.592972 3.551135 3.595270 2.670947 1.457026 3.818016 0.000000 5.693037 3.914592 3.419708 2.696153 3.766708 1.455865 5.147488 0.000000 3.862454 4.787748 4.980320 3.926228 2.387316 4.710691 1.512523 6.087786 0.000000 5.938445 3.789830 3.983879 3.378538 4.711042 2.467709 5.999341 1.517720 7.078125 0.000000 1.821440 1.822494 4.788708 3.051730 3.262091 3.194180 3.954255 4.283238 4.712933 4.247188 0.000000 4.620577 4.048418 3.197613 2.916920 2.079013 4.219883 1.093214 5.381204 2.175062 6.272391 4.805221 0.000000 3.041304 3.052972 3.870226 2.901056 2.081720 4.179252 1.093314 5.516969 2.166010 6.121418 3.515765 1.781769 0.000000 6.396086 4.392578 2.942643 2.856941 3.972179 2.082040 5.240403 1.092385 6.247733 2.169384 5.071474 5.251303 5.708315 0.000000 6.082550 4.756400 4.381279 3.518470 4.270163 2.013628 5.711199 1.090068 6.437755 2.171735 4.779286 6.021390 6.172877 1.775454 0.000000 4.428210 5.455658 5.623926 4.781071 3.344414 5.723735 2.142493 7.092955 1.093484 8.036192 5.473296 2.514471 2.508823 7.200240 7.494558 0.000000 3.154473 4.736982 5.549724 4.169290 2.638215 4.719013 2.150287 6.149664 1.091259 7.062134 4.254673 3.074324 2.494590 6.491036 6.405909 1.775767 0.000000 4.691358 5.439599 5.117314 4.188059 2.638156 4.757381 2.155452 6.032080 1.091845 7.198957 5.369796 2.517005 3.071869 6.099410 6.260587 1.774891 1.776340 0.000000 7.007839 4.845724 4.703720 4.368112 5.699517 3.398512 7.004109 2.143962 8.070380 1.093754 5.303901 7.210162 7.173515 2.519995 2.491809 9.040216 8.078485 8.116826 0.000000 5.464318 3.687030 4.709258 3.715376 4.879214 2.703780 6.170753 2.163124 7.151155 1.092466 3.728361 6.614860 6.190056 3.076656 2.530169 8.120702 6.970798 7.354007 1.773172 0.000000 5.885209 3.292294 3.451083 3.156685 4.675424 2.794572 5.797523 2.166887 7.035986 1.091378 4.173378 5.976301 5.796260 2.500872 3.079986 7.907786 7.107147 7.263109 1.770223 1.774735 0.000000 2.370113 2.378928 5.584791 3.975228 4.341190 4.010419 4.984199 4.884484 5.731009 4.533920 1.087147 5.814919 4.437432 5.739871 5.357676 6.433443 5.212583 6.426547 5.514076 3.836310 4.430598 0.000000 2.380830 2.424554 4.784129 2.921737 3.096323 2.534120 4.108406 3.594692 4.744751 3.734643 1.086993 4.961453 3.952381 4.487340 3.906707 5.649710 4.256523 5.204770 4.755521 3.172446 3.930460 1.787828 0.000000 C5H12ClO2PS2 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 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7305,-1.5845,.0803;-.0589,-1.0281,-1.3441;1.7652,1.777,-1.0531;.6427,.5448,-.0674;-.6671,1.105,.6736;1.266,-.2132,1.2115;-1.687,1.851,-.0517;2.6942,-.4429,1.3766;-2.7816,2.181,.9385;3.1916,-1.5934,.5208;-.9803,-2.0386,-.1394;-1.2248,2.749,-.4703;-2.0612,1.2267,-.8675;3.2272,.4829,1.1485;2.7983,-.657,2.4404;-3.57,2.7488,.4367;-3.2135,1.2649,1.3446;-2.3889,2.7821,1.7611;4.2418,-1.79,.7547;2.6183,-2.5021,.7185;3.1173,-1.3568,-.542;-.9726,-3.0603,-.5108;-.5091,-1.9829,.8386; 0.7708658 0.4928600 0.3806645 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 NBasis= 569 RedAO= T EigKep= 1.13D-05 NBF= 569 NBsUse= 569 1.00D-06 EigRej= -1.00D+00 NBFU= 569 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 627 627 627 627 627 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1946.43984012925 -1946.50417871412 -0.064338584873 -1946.49867685891 0.005501855211 -1946.50698467980 -0.008307820892 -1946.50716385809 -0.000179178288 -1946.50718161382 -0.000017755724 -1946.50718259495 -0.000000981130 -1946.50718269349 -0.000000098548 -1946.50718270463 -0.000000011139 -1946.50718270515 -0.000000000518 -1946.50718270523 -0.000000000078 -1946.50718271 11 1.942024740549e+03 -6.925044666402e+03 1.880866073532e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414760096 LenY= 1414356236 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. Fock matrices will be formed incrementally for 20 cycles. PT5182.300S Wed Sep 4 18:58:46 2024 -101.55211 -88.87307 -88.81624 -77.18642 -19.16934 -19.16596 -10.27100 -10.24509 -10.23825 -10.17667 -10.17046 -9.46647 -7.95871 -7.90350 -7.23047 -7.22163 -7.22133 -6.66500 -5.92203 -5.91859 -5.91360 -5.86686 -5.86081 -5.86068 -4.82732 -4.82718 -4.82547 -1.08562 -1.04546 -0.87075 -0.80261 -0.77315 -0.76831 -0.73171 -0.66782 -0.64851 -0.63441 -0.57036 -0.52825 -0.50983 -0.49548 -0.48858 -0.47121 -0.45189 -0.44299 -0.43226 -0.42676 -0.40353 -0.40091 -0.39642 -0.38864 -0.36855 -0.36004 -0.34775 -0.32951 -0.32020 -0.31535 -0.30521 -0.27946 -0.25649 -0.25437 -0.03220 -0.02138 -0.00397 -0.00227 0.01085 0.01167 0.02035 0.02508 0.02839 0.03018 0.03730 0.04161 0.04596 0.05419 0.05953 0.06569 0.06668 0.07113 0.07614 0.07892 0.08129 0.08452 0.09028 0.09198 0.09927 0.10085 0.10816 0.10926 0.11274 0.11616 0.12013 0.12165 0.13225 0.13515 0.13981 0.14507 0.14895 0.15784 0.16061 0.16659 0.17206 0.17305 0.17913 0.18442 0.18520 0.19166 0.19846 0.20460 0.21358 0.21716 0.21849 0.22388 0.23165 0.23584 0.24507 0.24973 0.25118 0.25724 0.26265 0.26470 0.26713 0.27594 0.27746 0.28548 0.28903 0.29147 0.30044 0.30519 0.30658 0.31132 0.31664 0.32019 0.32132 0.32840 0.33767 0.34014 0.34219 0.34334 0.35166 0.35324 0.36110 0.36597 0.37737 0.38228 0.39640 0.39970 0.41216 0.41563 0.41659 0.42893 0.42984 0.44229 0.44946 0.45706 0.46285 0.46688 0.47244 0.47789 0.48336 0.49455 0.50612 0.51346 0.52061 0.52338 0.53054 0.53694 0.54805 0.54879 0.56389 0.57125 0.57315 0.57976 0.58184 0.58849 0.59698 0.60060 0.61149 0.62068 0.62409 0.63050 0.63798 0.64383 0.64987 0.65609 0.66371 0.66980 0.67785 0.68488 0.69192 0.70903 0.71789 0.72911 0.73565 0.74005 0.75402 0.76305 0.77402 0.77983 0.79636 0.80588 0.82510 0.82741 0.84270 0.85047 0.85681 0.85981 0.87198 0.88133 0.88718 0.89894 0.91457 0.91996 0.92600 0.94381 0.95086 0.95866 0.98062 0.98552 0.99083 0.99781 1.01068 1.02448 1.02898 1.04203 1.04916 1.05313 1.05625 1.07008 1.07094 1.08250 1.09495 1.09555 1.10213 1.11203 1.11633 1.11917 1.12839 1.13080 1.13939 1.14511 1.15209 1.15892 1.16436 1.17343 1.17925 1.18511 1.19405 1.20012 1.21032 1.21715 1.22233 1.22644 1.23410 1.24175 1.24303 1.25866 1.26629 1.26841 1.27070 1.27561 1.28618 1.28959 1.30720 1.30827 1.32344 1.32475 1.34189 1.34352 1.35131 1.36293 1.37494 1.38351 1.39306 1.39862 1.41337 1.42344 1.43563 1.44314 1.44934 1.45787 1.48403 1.49311 1.50700 1.50902 1.52522 1.52815 1.55393 1.56957 1.58015 1.59652 1.63800 1.65812 1.66322 1.67799 1.68500 1.69661 1.70170 1.71885 1.74013 1.74551 1.75946 1.77031 1.77959 1.79162 1.80208 1.81661 1.85309 1.85926 1.87391 1.88681 1.89834 1.91150 1.91546 1.91686 1.94867 1.95959 1.97871 1.99174 1.99772 2.01956 2.02408 2.03494 2.04559 2.05956 2.06985 2.08517 2.10239 2.11340 2.12779 2.14357 2.15297 2.16324 2.17636 2.18837 2.20889 2.21695 2.22282 2.22930 2.24694 2.25819 2.26848 2.27869 2.28975 2.30086 2.31115 2.33072 2.34120 2.36805 2.40602 2.43214 2.44134 2.44978 2.45640 2.48634 2.49399 2.51310 2.52914 2.64017 2.65942 2.68787 2.69514 2.72482 2.75889 2.77859 2.80562 2.81536 2.87043 2.88772 2.89623 2.90783 2.92152 2.93448 2.94988 2.98886 2.99885 3.03554 3.04284 3.06515 3.07864 3.09287 3.10109 3.11273 3.14506 3.16989 3.18206 3.19334 3.20351 3.20924 3.22670 3.23448 3.26174 3.27025 3.29089 3.31918 3.32966 3.33958 3.35817 3.36945 3.38330 3.38673 3.43274 3.51570 3.53742 3.56459 3.58162 3.59316 3.60282 3.62681 3.63142 3.65784 3.67521 3.68627 3.71605 3.79193 3.82245 3.82778 3.84230 3.84971 3.86134 3.88027 3.93093 3.93440 4.06184 4.08296 4.12125 4.14672 4.20130 4.21916 4.23860 4.26579 4.27820 4.28318 4.28740 4.30177 4.30673 4.31678 4.32537 4.36040 4.36498 4.37698 4.37965 4.41225 4.43127 4.43974 4.45094 4.48883 4.50198 4.50230 4.53480 4.54689 4.56737 4.59731 4.60636 4.60937 4.63935 4.65740 4.68360 4.68856 4.71143 4.72815 4.77225 4.78684 4.80791 4.83055 4.83875 4.87061 4.96157 5.10143 5.13244 5.14175 5.17739 5.18049 5.19160 5.21993 5.23553 5.24921 5.26269 5.28431 5.30941 5.31242 5.33756 5.38421 5.43907 5.46385 5.49053 5.50341 5.53156 5.56296 5.57574 5.61043 5.62771 5.64743 5.68367 5.69413 5.74296 5.74645 5.75521 5.80815 5.81740 5.83947 5.84971 5.88904 5.98669 6.27781 6.34869 6.43506 7.10928 7.14251 7.18453 7.19833 7.20053 7.20968 7.38005 7.41847 7.42226 7.42960 7.46140 7.66380 7.68890 7.73383 7.73848 7.87571 7.87964 7.94284 7.96129 8.05782 8.15631 8.20596 8.21978 8.23731 8.24562 8.26194 8.35656 8.41499 9.99811 14.19195 14.27821 14.30638 14.38737 14.40203 14.41412 14.43090 14.47871 14.53246 14.70891 14.78342 14.87579 14.95288 17.43982 17.47280 17.51925 17.73811 17.77078 17.85826 23.95594 24.21960 24.23174 24.46844 24.49679 26.05150 26.22953 27.65426 50.15273 50.16494 164.12044 189.29268 189.35021 216.03937 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S S P O O C C C C C H H H H H H H H H H H H -0.298890 -0.261041 -0.588493 1.107423 -0.426678 -0.562703 0.058067 0.055511 -0.564725 -0.423305 -0.218042 0.184349 0.196659 0.186809 0.156706 0.150498 0.164944 0.147664 0.153113 0.146733 0.180139 0.192073 0.263190 -0.00000 0.3359 -1.7044 1.5079 2.3004 -93.1953 -92.4574 -99.3758 -9.5444 5.4158 0.5245 1.8142 2.5521 -4.3663 -9.5444 5.4158 0.5245 13.7033 -17.3560 15.5183 -13.6065 5.8831 17.6346 1.2358 -4.4283 3.9192 -1.4191 -2240.1647 -1348.5276 -573.7536 -66.1279 44.4998 -15.3003 14.2696 20.3542 3.1546 -625.2658 -472.6768 -326.8105 -4.7641 11.2103 -2.4511 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ04 ALCAMI 2024-09-04T00:00:00.000 0 Single Point Chlormephos CONF113 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1946.5071827 RMSD=6.370e-09 Dipole=0.1175914,0.5297114,-0.724356 Quadrupole=-0.7891194,6.945573,-6.1564536,3.9169578,-3.466089,-1.9894986 PG=C01 [X(C5H12Cl1O2P1S2)] 0 -2.7421490123 -0.0256916587 -1.4780874522 0 -0.9856751931 1.0679370371 0.8011903601 0 1.68333923 -0.4801151372 2.1281500379 0 0.7409713374 -0.1581836868 0.4673253378 0 0.2118672209 -1.4120981515 -0.3849327831 0 1.528651785 0.5637921598 -0.739784931 0 -0.6589004218 -2.4181588693 0.2088094531 0 2.6786462909 1.4309295968 -0.5273486238 0 -0.9892469878 -3.4150548652 -0.8796731356 0 2.2734030922 2.809839406 -0.0396396535 0 -1.5840874564 1.2600939065 -0.9095003862 0 -0.1296757251 -2.8813855782 1.045743952 0 -1.5587211342 -1.9228538474 0.5834179707 0 3.3601787237 0.9445238469 0.1742408417 0 3.1527930789 1.4730341127 -1.5079912265 0 -1.6397281533 -4.1957024244 -0.4757277242 0 -1.5061584026 -2.9192126257 -1.7029520971 0 -0.0801046299 -3.8826459651 -1.2630073853 0 3.1583394654 3.4508922703 0.0076466248 0 1.552111498 3.2674029973 -0.720709547 0 1.832418479 2.7629555688 0.9575768623 0 -2.125916321 2.201635008 -0.9520572516 0 -0.747362639 1.2679451204 -1.6033188827