Gaussian 16 GINC-HAMILTON38 ALCAMI Optimization Chlormephos CONF132 gas EM64L-G16RevC.01 17-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:-3.0002,.1547,-1.251;-1.0551,1.0307,.8659;1.5564,-.6636,1.8133;.6124,-.0862,.2522;.0654,-1.1597,-.7887;1.3679,.8356,-.8142;-.6262,-2.3303,-.3201;2.2116,1.907,-.3635;.311,-3.5118,-.2379;3.664,1.4941,-.3886;-1.8421,1.3985,-.7182;-1.0966,-2.1362,.6479;-1.4249,-2.5016,-1.0396;2.0255,2.7365,-1.0461;1.9191,2.2346,.6381;-.251,-4.4018,.0468;.7848,-3.7073,-1.1994;1.0883,-3.3499,.5071;4.2901,2.3441,-.1154;3.8548,.6907,.3209;3.9623,1.1614,-1.3822;-2.3927,2.3273,-.5883;-1.101,1.5349,-1.5017; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489009/Gau-2616040.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489009/" 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 CONF132 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 1.7811 2.0988 1.8067 1.9135 1.5921 1.5993 1.4381 1.4362 1.5103 1.0936 1.0886 1.5101 1.0903 1.0937 1.0904 1.0895 1.0889 1.0905 1.0887 1.0894 1.0875 1.087 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 23 101.4236 108.2998 106.0803 105.2798 119.9616 119.0034 96.6049 120.0674 119.885 110.8618 110.5332 105.4009 110.9576 111.6017 107.2966 110.8417 105.7138 110.7127 111.2091 110.7532 107.4505 109.445 111.2367 111.3361 107.9514 108.0993 108.6606 109.5661 111.0703 111.2222 108.1381 108.0184 108.7244 113.7896 107.6404 108.3813 106.8336 111.1292 108.9125 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 -177.1521 -47.1532 54.55 88.5696 -152.7851 -34.1019 -77.2913 45.6207 174.6812 79.4382 -42.1373 -171.8575 -97.1232 26.3452 141.9706 99.2695 -140.1174 -24.0496 -175.7866 -56.5865 64.7677 60.9893 -179.8106 -58.4564 -58.6204 60.5797 -178.0661 175.765 -64.8292 56.4128 58.4695 177.8752 -60.8827 -60.9392 58.4666 179.7086 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 1165.0217443868 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= 2.52D-05 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Berny optimization. local minimum Step number 17 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00271 0.00456 0.00631 0.00638 0.00821 0.01729 0.02858 0.05111 0.05427 0.05632 0.05676 0.05779 0.05856 0.05882 0.05930 0.09728 0.09890 0.11339 0.11540 0.12444 0.13604 0.13654 0.13793 0.14732 0.15561 0.15865 0.15998 0.16001 0.16033 0.16070 0.16222 0.16503 0.17940 0.20071 0.21414 0.22530 0.23231 0.23453 0.24655 0.25563 0.26373 0.28092 0.31339 0.32080 0.34341 0.34393 0.34724 0.34762 0.34794 0.34851 0.34874 0.34926 0.34955 0.35083 0.35144 0.35707 0.37465 0.39599 0.40209 0.44349 0.51269 0.52651 -3.82186160e-09 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 3.43839 4.04779 3.44600 3.66227 3.02730 3.04430 2.75975 2.75527 2.86250 2.06589 2.05910 2.86350 2.06198 2.06548 2.06729 2.06358 2.06240 2.06734 2.06199 2.06356 2.05450 2.05461 1.74721 1.92120 1.84889 1.82646 2.08025 2.07471 1.68010 2.11485 2.11789 1.91013 1.91375 1.83045 1.94919 1.96497 1.89135 1.91517 1.83285 1.91547 1.95399 1.94691 1.89589 1.91377 1.92769 1.93008 1.89460 1.89712 1.89993 1.91556 1.92723 1.92737 1.89659 1.89589 1.90059 2.01197 1.85892 1.87052 1.86672 1.92424 1.93063 3.11642 -0.89582 0.86806 1.54354 -2.67674 -0.57674 -1.28509 0.89026 3.12690 1.49603 -0.65629 -2.89682 -1.86792 0.27573 2.30327 1.80585 -2.37432 -0.33939 -3.07701 -0.98985 1.11441 1.08374 -3.11229 -1.00803 -1.04872 1.03844 -3.14048 3.07083 -1.12189 0.98115 1.04295 3.13342 -1.04673 -1.08580 1.00466 3.10770 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.00003 -0.00001 -0.00002 -0.00000 0.00002 -0.00001 -0.00002 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00005 0.00003 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00005 0.00005 0.00003 0.00001 -0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00006 0.00005 0.00005 0.00018 0.00020 0.00019 0.00041 0.00043 0.00046 -0.00001 -0.00002 -0.00001 -0.00004 -0.00005 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00000 -0.00002 -0.00001 -0.00004 -0.00000 0.00000 -0.00002 -0.00006 -0.00003 0.00006 0.00004 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00004 -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 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00004 -0.00002 0.00003 0.00005 0.00005 0.00005 -0.00000 -0.00000 -0.00001 0.00008 0.00010 0.00008 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00004 0.00004 0.00003 0.00005 0.00005 0.00004 0.00005 0.00005 0.00004 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00005 0.00004 0.00000 -0.00001 -0.00005 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00005 0.00005 0.00002 0.00001 -0.00003 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00005 0.00002 0.00003 0.00004 -0.00001 -0.00002 0.00000 0.00009 0.00011 0.00007 0.00003 0.00002 0.00005 0.00019 0.00020 0.00019 0.00042 0.00044 0.00048 0.00003 0.00002 0.00002 0.00000 -0.00000 -0.00001 0.00004 0.00004 0.00003 0.00002 0.00002 -0.00001 -0.00003 -0.00002 -0.00005 -0.00001 -0.00001 -0.00004 3.43837 4.04775 3.44604 3.66231 3.02730 3.04430 2.75970 2.75522 2.86252 2.06589 2.05910 2.86352 2.06198 2.06548 2.06729 2.06358 2.06239 2.06733 2.06199 2.06355 2.05449 2.05460 1.74722 1.92120 1.84891 1.82648 2.08024 2.07468 1.68009 2.11486 2.11790 1.91016 1.91376 1.83045 1.94918 1.96495 1.89133 1.91512 1.83290 1.91549 1.95401 1.94688 1.89589 1.91377 1.92768 1.93008 1.89461 1.89713 1.89993 1.91558 1.92720 1.92737 1.89660 1.89590 1.90058 2.01197 1.85893 1.87052 1.86667 1.92422 1.93067 3.11644 -0.89578 0.86809 1.54354 -2.67676 -0.57674 -1.28501 0.89038 3.12697 1.49605 -0.65627 -2.89677 -1.86773 0.27593 2.30347 1.80626 -2.37388 -0.33891 -3.07698 -0.98983 1.11443 1.08374 -3.11229 -1.00803 -1.04868 1.03847 -3.14045 3.07085 -1.12187 0.98114 1.04293 3.13340 -1.04679 -1.08582 1.00466 3.10766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001131 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.975609e-09 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 1.8195 2.142 1.8235 1.938 1.602 1.611 1.4604 1.458 1.5148 1.0932 1.0896 1.5153 1.0912 1.093 1.094 1.092 1.0914 1.094 1.0912 1.092 1.0872 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 100.1079 110.0764 105.9334 104.6485 119.1895 118.872 96.2628 121.1721 121.346 109.4424 109.6501 104.8768 111.6802 112.5843 108.3661 109.7312 105.0146 109.7483 111.9556 111.5497 108.6266 109.6508 110.4482 110.5854 108.5528 108.697 108.8577 109.7533 110.4223 110.4304 108.6669 108.6266 108.8959 115.2773 106.5082 107.1728 106.9551 110.2506 110.6168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 178.5575 -51.3265 49.736 88.4384 -153.3658 -33.0446 -73.6303 51.0084 179.158 85.716 -37.6025 -165.9756 -107.0238 15.7983 131.9679 103.4675 -136.0383 -19.4456 -176.2995 -56.7143 63.8512 62.0937 -178.3211 -57.7556 -60.087 59.4982 -179.9363 175.9457 -64.2794 56.2156 59.7568 179.5316 -59.9734 -62.2119 57.563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0262594091 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:-3.0002,.1547,-1.2511;-1.0551,1.0307,.8659;1.5564,-.6636,1.8133;.6124,-.0862,.2522;.0654,-1.1597,-.7887;1.3679,.8356,-.8142;-.6262,-2.3303,-.3201;2.2116,1.907,-.3635;.311,-3.5119,-.2379;3.664,1.4941,-.3886;-1.8421,1.3985,-.7182;-1.0966,-2.1362,.6479;-1.4249,-2.5016,-1.0396;2.0255,2.7365,-1.0461;1.9191,2.2346,.6381;-.251,-4.4018,.0468;.7848,-3.7073,-1.1994;1.0883,-3.3499,.5071;4.2901,2.3441,-.1155;3.8548,.6907,.3209;3.9622,1.1614,-1.3822;-2.3927,2.3273,-.5883;-1.101,1.5349,-1.5017; 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0.000000 3.077257 0.000000 5.698635 3.345735 0.000000 3.977908 2.142000 1.937990 0.000000 3.425915 3.006409 3.057839 1.601979 0.000000 4.386192 2.988094 3.060399 1.610976 2.392622 0.000000 3.634099 3.609911 3.559998 2.668522 1.460394 3.813986 0.000000 5.587648 3.732891 3.465060 2.676721 3.795644 1.458024 5.168458 0.000000 5.065942 4.965648 3.942509 3.587589 2.428982 4.597590 1.514770 5.857410 0.000000 6.804234 5.073555 3.874541 3.567108 4.461390 2.431821 5.789330 1.515301 6.119275 0.000000 1.819520 1.823543 4.780118 3.047050 3.249644 3.204522 3.997768 4.121231 5.438593 5.504146 0.000000 3.772741 3.217576 3.251079 2.698849 2.098007 4.140147 1.093222 5.368053 2.170987 6.109349 3.998941 0.000000 3.030361 3.919156 4.561901 3.394095 2.033997 4.340979 1.089628 5.767272 2.179350 6.490161 3.872025 1.770055 0.000000 5.590375 4.049130 4.471876 3.426509 4.399105 2.034882 5.816051 1.091150 6.626975 2.173277 4.044137 6.056912 6.260666 0.000000 5.816778 3.434682 3.088886 2.717754 4.147769 2.097004 5.376825 1.093004 6.130513 2.169675 4.225793 5.354781 6.051138 1.774012 0.000000 5.523840 5.636699 4.725268 4.512240 3.376470 5.632981 2.146116 6.900541 1.093965 7.192693 6.127238 2.518319 2.516936 7.667031 7.111739 0.000000 5.296269 5.535893 4.583856 4.007060 2.659414 4.669872 2.154709 5.947455 1.092001 6.066522 5.732877 3.073692 2.524306 6.645864 6.400830 1.774663 0.000000 5.747539 5.059582 3.290029 3.445542 2.717815 4.496923 2.155957 5.575132 1.091373 5.677197 5.817049 2.503843 3.078981 6.466883 5.757563 1.775757 1.775943 0.000000 7.688166 5.797019 4.619423 4.499981 5.516125 3.378483 6.838911 2.147900 7.177193 1.093990 6.260500 7.094864 7.547942 2.508488 2.519076 8.241240 7.143897 6.682564 0.000000 7.043241 5.159097 3.236214 3.406054 4.293709 2.723049 5.462678 2.154215 5.597765 1.091156 5.855042 5.730328 6.293528 3.073751 2.498508 6.636130 5.617817 5.000487 1.775266 0.000000 6.843421 5.582185 4.563186 3.978975 4.511431 2.659845 5.869649 2.154942 6.106609 1.091986 5.718435 6.370226 6.469334 2.519000 3.072550 7.197868 5.860587 5.773396 1.775492 1.776178 0.000000 2.369988 2.379833 5.580132 3.972621 4.329639 4.018469 5.033559 4.680890 6.497276 6.143795 1.087193 4.936930 4.860732 4.420515 4.677789 7.146595 6.813405 6.864157 6.774573 6.590170 6.408455 0.000000 2.379277 2.424855 4.784584 2.918200 3.073271 2.548814 4.130101 3.463420 5.428818 4.773560 1.087252 4.366498 4.062466 3.266408 3.816273 6.246233 5.543593 5.772700 5.538274 5.247053 4.853562 1.787888 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:3.2209,-.7927,-.5048;.7967,-1.01,1.3782;-1.82,1.0748,1.3862;-.573,.1595,.2188;.327,1.0186,-.7903;-1.1482,-.8627,-.8855;1.1093,2.1593,-.3216;-2.2874,-1.7264,-.5991;.4583,3.444,-.7907;-3.5299,-1.1726,-1.2666;1.7833,-1.7644,.043;1.1943,2.124,.7678;2.1011,2.0126,-.7483;-2.0097,-2.7026,-.9997;-2.4192,-1.8174,.4821;1.0765,4.2979,-.498;.3566,3.4453,-1.878;-.5307,3.5586,-.3437;-4.3689,-1.8575,-1.1125;-3.7894,-.2014,-.8422;-3.3665,-1.0571,-2.3401;2.1737,-2.7029,.4286;1.1617,-1.9389,-.8318; 0.7360793 0.4760194 0.3756205 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= 353 353 353 353 353 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= 3.03D-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= 353 353 353 353 353 MxSgAt= 23 MxSgA2= 23. 1 -5.98103826e-02 -6.51345633e-01 -5.15051526e-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 -0.009313270 -0.007923658 -0.006218054 -0.004686948 0.006230936 0.010379719 0.008330667 -0.005059421 0.011319178 -0.001854624 0.001492624 -0.001091656 0.002566608 0.001610450 -0.006676038 -0.001494392 -0.002386465 -0.007294445 -0.007323365 -0.009507996 0.002096221 0.005745858 0.010263465 0.002007089 0.002344621 -0.003510633 0.000337998 0.004114122 -0.000774813 0.000014917 0.003610595 0.009307191 -0.001865543 0.000532364 0.001774963 0.000390146 -0.000441435 0.000954838 -0.001418099 -0.000862411 0.000132197 -0.001472977 -0.001427060 -0.001283347 0.000516588 -0.001711602 -0.001930359 0.000709376 0.000498880 0.000796078 -0.002099215 0.000848336 0.000869693 0.000697425 0.001200701 0.002211360 0.000729753 -0.000442466 -0.001308514 0.000790662 -0.000651974 -0.000737260 -0.002069845 -0.001044663 0.000093304 0.000518063 0.001461458 -0.001314632 -0.000301263 0.011319178 0.004133580 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1946.43527540058 -1946.43527613764 -0.000000737056 -1946.43527614335 -0.000000005707 -1946.43527614438 -0.000000001030 -1946.43527614463 -0.000000000253 -1946.43527614468 -0.000000000051 -1946.43527614473 -0.000000000048 -1946.43527614 7 1.942267912324e+03 -6.911734152680e+03 1.873839108022e+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) PT18399.600S 2024-09-17T10:38:57.000 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 0.170436 0.397344 -0.106871 -0.407117 -0.000364 -0.047106 -0.300628 -0.267199 -0.476855 -0.428877 -0.713933 0.200763 0.187040 0.166827 0.201878 0.143534 0.152470 0.167935 0.142589 0.168812 0.152041 0.232213 0.265067 0.00000 -101.55277 -88.87695 -88.81959 -77.20084 -19.17129 -19.16798 -10.27481 -10.24965 -10.24314 -10.17541 -10.17148 -9.46717 -7.96352 -7.90749 -7.23195 -7.22193 -7.22160 -6.68324 -5.92718 -5.92348 -5.91755 -5.87187 -5.86429 -5.86384 -4.84523 -4.84499 -4.84338 -1.09474 -1.05241 -0.87451 -0.80830 -0.77606 -0.77021 -0.74071 -0.66837 -0.65441 -0.63797 -0.57618 -0.53872 -0.50970 -0.50093 -0.48474 -0.47081 -0.45665 -0.44622 -0.43442 -0.42212 -0.41531 -0.40391 -0.38986 -0.38556 -0.38410 -0.35632 -0.35004 -0.33152 -0.31907 -0.31603 -0.30753 -0.28495 -0.25648 -0.25475 -0.03167 -0.02403 -0.00098 0.00069 0.01067 0.01557 0.01745 0.02432 0.03022 0.03337 0.03569 0.04070 0.05115 0.05563 0.06223 0.06444 0.07064 0.07412 0.07802 0.07894 0.08098 0.08828 0.09301 0.09481 0.10204 0.10415 0.10783 0.11123 0.11612 0.12049 0.12524 0.12694 0.13644 0.14640 0.14687 0.15108 0.15722 0.15743 0.16697 0.17064 0.17425 0.18247 0.18459 0.19413 0.19798 0.19991 0.20558 0.21353 0.21572 0.22010 0.22894 0.23090 0.23646 0.24855 0.25484 0.26648 0.26897 0.27728 0.27957 0.30122 0.30863 0.31210 0.31910 0.32709 0.32804 0.33593 0.34202 0.34798 0.35792 0.36101 0.36389 0.37999 0.38223 0.39082 0.41969 0.42535 0.42757 0.43104 0.44650 0.46468 0.47121 0.47517 0.48566 0.49007 0.51014 0.52162 0.52682 0.53661 0.56002 0.56276 0.57038 0.59732 0.61108 0.61763 0.62652 0.64371 0.64560 0.66049 0.66667 0.67105 0.67601 0.68451 0.69900 0.70761 0.70964 0.71635 0.73471 0.74820 0.75418 0.76405 0.76896 0.80084 0.81841 0.82963 0.83644 0.84920 0.86061 0.87158 0.88256 0.88364 0.89330 0.90111 0.92119 0.93392 0.94284 0.95723 0.96168 0.98108 0.99729 1.00481 1.01980 1.03276 1.05655 1.09727 1.10265 1.11940 1.16758 1.17606 1.18763 1.21243 1.22094 1.23925 1.24860 1.26695 1.29831 1.31566 1.33512 1.36518 1.43223 1.44575 1.45105 1.45492 1.52103 1.52548 1.53050 1.53964 1.54342 1.55325 1.56582 1.57364 1.59426 1.62164 1.62524 1.63324 1.64932 1.65336 1.65818 1.66942 1.70714 1.71817 1.72111 1.72706 1.74129 1.75785 1.76815 1.78492 1.79524 1.81240 1.82475 1.82821 1.85678 1.86856 1.88685 1.91472 1.91923 1.94992 1.95837 1.99041 2.03204 2.04189 2.07679 2.08958 2.10028 2.14091 2.16085 2.17567 2.27169 2.27403 2.30163 2.30426 2.31252 2.35179 2.42210 2.44460 2.45112 2.46496 2.47077 2.47689 2.48498 2.48745 2.50609 2.56357 2.56769 2.57174 2.57413 2.59422 2.60799 2.63054 2.63632 2.64785 2.68783 2.70111 2.75994 2.77049 2.79782 2.83938 2.84864 2.85239 2.88496 2.88927 2.91810 2.98245 2.99128 3.06417 3.07572 3.10512 3.21064 3.25377 3.26822 3.28864 3.40770 3.68714 3.79301 3.80019 3.80525 3.80870 3.81347 3.81912 3.96315 3.98934 4.20739 4.21722 5.07574 5.08133 5.09308 5.10533 5.41927 5.50328 7.13276 7.90890 7.96302 9.74028 13.91508 13.97408 13.98203 17.32486 17.35139 17.37512 17.41673 17.43270 17.49916 23.73364 23.82632 23.84190 23.95608 23.96605 25.89145 26.01694 26.39811 49.87555 49.90175 163.25315 189.09519 189.15782 215.72997 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 0.149727 0.378219 -0.111039 -0.386860 -0.009043 -0.071546 -0.283633 -0.272770 -0.461135 -0.411011 -0.727899 0.197967 0.192307 0.168020 0.205229 0.145188 0.152992 0.169481 0.144972 0.169733 0.153337 0.233461 0.274303 -0.00000 -1.18249875e-01 -6.38875432e-01 -5.02696178e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3006 -1.6239 -1.2777 2.0880 -98.2417 -85.4529 -102.8901 6.9125 4.3104 -0.9504 -2.7135 10.0753 -7.3618 6.9125 4.3104 -0.9504 -20.5270 -7.9416 -15.8872 13.8373 -10.4959 -9.4187 3.9764 -2.1215 -8.8126 -5.1831 -2316.4258 -1392.0515 -649.8884 69.1990 21.5474 13.6080 -2.1603 7.1900 -1.4445 -585.4784 -493.9464 -352.3892 -6.7710 11.4966 3.3292 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1946.4352761 6.548E-9 6.479E-6 -1.4800423,8.6687089,-7.1886666,3.2377734,-2.5353372,-0.9121696 C01 [X(C5H12Cl1O2P1S2)] 0.1863192 0.5726597 -0.5587435 0.000007348 0.000007427 0.000003781 0.000008529 -0.000004355 0.000010245 0.000009054 -0.000007951 0.000014897 -0.000021011 0.000006219 -0.000017816 -0.000000002 -0.000004624 0.000005645 0.000007913 0.000001462 -0.000000069 0.000003466 0.000012273 -0.000005272 -0.000010392 -0.000001854 0.000002533 0.000001407 -0.000005718 -0.000001102 0.000004860 0.000000798 0.000001701 -0.000010516 0.000000613 -0.000024723 -0.000001218 -0.000000614 -0.000002947 0.000000547 0.000000048 -0.000002910 0.000000355 0.000000991 0.000004585 0.000001584 -0.000001942 0.000002477 0.000000171 0.000001424 -0.000005132 -0.000000076 0.000001656 -0.000002287 -0.000001478 -0.000000063 -0.000003049 -0.000000917 -0.000002083 0.000003349 -0.000001534 -0.000000651 0.000002419 0.000000006 0.000000515 0.000003793 0.000000978 -0.000001722 0.000005738 0.000000925 -0.000001848 0.000004145 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:-2.912,.1492,-1.5224;-1.1946,1.0219,.8773;1.5269,-.5852,1.975;.5827,-.059,.3664;.1272,-1.1867,-.6763;1.3355,.8782,-.706;-.6204,-2.3626,-.2393;2.2307,1.9481,-.282;.2849,-3.5767,-.2726;3.6705,1.5167,-.4743;-1.8235,1.4098,-.7898;-1.0269,-2.1892,.7606;-1.452,-2.4414,-.9391;1.9722,2.7998,-.9132;2.0258,2.2102,.7591;-.2885,-4.4704,-.0093;.7026,-3.7138,-1.2722;1.104,-3.4641,.4397;4.341,2.3443,-.2246;3.9042,.6703,.1735;3.8461,1.2266,-1.5123;-2.4167,2.3167,-.7018;-.9959,1.5591,-1.479; Gaussian 16 GINC-HAMILTON38 ALCAMI Optimization Chlormephos CONF132 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:-2.912,.1492,-1.5224;-1.1946,1.0219,.8773;1.5269,-.5852,1.975;.5827,-.059,.3664;.1272,-1.1867,-.6763;1.3355,.8782,-.706;-.6204,-2.3626,-.2394;2.2307,1.9481,-.282;.2849,-3.5767,-.2726;3.6705,1.5167,-.4743;-1.8235,1.4098,-.7898;-1.0269,-2.1892,.7606;-1.452,-2.4414,-.9391;1.9722,2.7998,-.9132;2.0258,2.2102,.7591;-.2885,-4.4704,-.0093;.7026,-3.7138,-1.2722;1.104,-3.4641,.4397;4.341,2.3443,-.2246;3.9042,.6703,.1735;3.8461,1.2266,-1.5123;-2.4167,2.3167,-.7018;-.9959,1.5591,-1.479; Optimization Chlormephos CONF132 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 1.8195 2.142 1.8235 1.938 1.602 1.611 1.4604 1.458 1.5148 1.0932 1.0896 1.5153 1.0912 1.093 1.094 1.092 1.0914 1.094 1.0912 1.092 1.0872 1.0873 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 23 100.1079 110.0764 105.9334 104.6485 119.1895 118.872 96.2628 121.1721 121.346 109.4424 109.6501 104.8768 111.6802 112.5843 108.3661 109.7312 105.0146 109.7483 111.9556 111.5497 108.6266 109.6508 110.4482 110.5854 108.5528 108.697 108.8577 109.7533 110.4223 110.4304 108.6669 108.6266 108.8959 115.2773 106.5082 107.1728 106.9551 110.2506 110.6168 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 21 178.5575 -51.3265 49.736 88.4384 -153.3658 -33.0446 -73.6303 51.0084 179.158 85.716 -37.6025 -165.9756 -107.0238 15.7983 131.9679 103.4675 -136.0383 -19.4456 -176.2995 -56.7143 63.8512 62.0937 -178.3211 -57.7556 -60.087 59.4982 -179.9363 175.9457 -64.2794 56.2156 59.7568 179.5316 -59.9734 -62.2119 57.563 178.058 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. 0.00172 0.00206 0.00279 0.00283 0.00410 0.00727 0.00794 0.02227 0.04370 0.04383 0.04466 0.04468 0.04584 0.04593 0.06180 0.06259 0.06992 0.09288 0.09490 0.09583 0.09819 0.10979 0.11392 0.11645 0.12421 0.12465 0.12529 0.12547 0.13364 0.13377 0.13415 0.14024 0.14253 0.15957 0.16662 0.16715 0.17572 0.19285 0.20421 0.21506 0.22692 0.23899 0.24148 0.27834 0.27992 0.29222 0.30894 0.31603 0.33087 0.33147 0.33484 0.33518 0.33674 0.33744 0.33752 0.34320 0.34407 0.34591 0.34669 0.34940 0.35199 0.37041 0.39673 Angle between quadratic step and forces= 73.81 degrees. 1 2 0.00062265 0.00000025 0.00000018 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 3.43839 4.04779 3.44600 3.66227 3.02730 3.04430 2.75975 2.75527 2.86250 2.06589 2.05910 2.86350 2.06198 2.06548 2.06729 2.06358 2.06240 2.06734 2.06199 2.06356 2.05450 2.05461 1.74721 1.92120 1.84889 1.82646 2.08025 2.07471 1.68010 2.11485 2.11789 1.91013 1.91375 1.83045 1.94919 1.96497 1.89135 1.91517 1.83285 1.91547 1.95399 1.94691 1.89589 1.91377 1.92769 1.93008 1.89460 1.89712 1.89993 1.91556 1.92723 1.92737 1.89659 1.89589 1.90059 2.01197 1.85892 1.87052 1.86672 1.92424 1.93063 3.11642 -0.89582 0.86806 1.54354 -2.67674 -0.57674 -1.28509 0.89026 3.12690 1.49603 -0.65629 -2.89682 -1.86792 0.27573 2.30327 1.80585 -2.37432 -0.33939 -3.07701 -0.98985 1.11441 1.08374 -3.11229 -1.00803 -1.04872 1.03844 -3.14048 3.07083 -1.12189 0.98115 1.04295 3.13342 -1.04673 -1.08580 1.00466 3.10770 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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 -0.00010 -0.00007 0.00011 0.00008 -0.00001 0.00000 -0.00004 -0.00003 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00002 -0.00001 -0.00004 -0.00000 0.00001 -0.00003 0.00006 -0.00000 -0.00002 0.00001 -0.00003 -0.00003 -0.00007 0.00005 0.00002 0.00003 -0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00003 -0.00004 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00005 0.00004 -0.00007 -0.00005 0.00005 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00022 0.00025 0.00019 -0.00001 -0.00000 0.00004 0.00062 0.00068 0.00064 0.00053 0.00055 0.00060 0.00009 0.00008 0.00007 0.00004 0.00002 0.00002 0.00008 0.00007 0.00007 0.00000 0.00001 -0.00003 -0.00003 -0.00003 -0.00006 -0.00004 -0.00003 -0.00007 -0.00010 -0.00007 0.00011 0.00008 -0.00001 0.00000 -0.00004 -0.00003 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00002 -0.00001 -0.00004 -0.00000 0.00001 -0.00003 0.00006 -0.00000 -0.00002 0.00001 -0.00003 -0.00003 -0.00007 0.00005 0.00002 0.00003 -0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00003 -0.00004 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00005 0.00004 -0.00007 -0.00005 0.00005 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00022 0.00025 0.00019 -0.00001 -0.00000 0.00004 0.00062 0.00068 0.00064 0.00053 0.00055 0.00060 0.00009 0.00008 0.00007 0.00004 0.00002 0.00002 0.00008 0.00007 0.00007 0.00000 0.00001 -0.00003 -0.00003 -0.00003 -0.00006 -0.00004 -0.00003 -0.00007 3.43829 4.04772 3.44611 3.66235 3.02729 3.04431 2.75970 2.75524 2.86252 2.06589 2.05910 2.86351 2.06198 2.06547 2.06729 2.06358 2.06239 2.06733 2.06199 2.06355 2.05449 2.05460 1.74721 1.92120 1.84892 1.82648 2.08024 2.07467 1.68010 2.11486 2.11786 1.91019 1.91375 1.83042 1.94920 1.96494 1.89132 1.91510 1.83291 1.91549 1.95402 1.94688 1.89590 1.91376 1.92767 1.93009 1.89461 1.89714 1.89993 1.91558 1.92720 1.92737 1.89660 1.89590 1.90058 2.01195 1.85897 1.87056 1.86665 1.92419 1.93068 3.11641 -0.89581 0.86808 1.54354 -2.67673 -0.57674 -1.28487 0.89051 3.12709 1.49602 -0.65629 -2.89678 -1.86730 0.27641 2.30391 1.80638 -2.37376 -0.33879 -3.07692 -0.98978 1.11449 1.08378 -3.11227 -1.00800 -1.04863 1.03851 -3.14041 3.07084 -1.12188 0.98112 1.04292 3.13339 -1.04680 -1.08584 1.00463 3.10763 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.002111 0.000623 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.296653e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 357 A 346 A 346 551 357 61 61 1149.2175181533 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 -0.0256619638 0.000000 3.077257 0.000000 5.698635 3.345735 0.000000 3.977908 2.142000 1.937990 0.000000 3.425915 3.006409 3.057839 1.601979 0.000000 4.386192 2.988094 3.060399 1.610976 2.392622 0.000000 3.634099 3.609911 3.559998 2.668522 1.460394 3.813986 0.000000 5.587648 3.732891 3.465060 2.676721 3.795644 1.458024 5.168458 0.000000 5.065942 4.965648 3.942509 3.587589 2.428982 4.597590 1.514770 5.857410 0.000000 6.804234 5.073555 3.874541 3.567108 4.461390 2.431821 5.789330 1.515301 6.119275 0.000000 1.819520 1.823543 4.780118 3.047050 3.249644 3.204522 3.997768 4.121231 5.438593 5.504146 0.000000 3.772741 3.217576 3.251079 2.698849 2.098007 4.140147 1.093222 5.368053 2.170987 6.109349 3.998941 0.000000 3.030361 3.919156 4.561901 3.394095 2.033997 4.340979 1.089628 5.767272 2.179350 6.490161 3.872025 1.770055 0.000000 5.590375 4.049130 4.471876 3.426509 4.399105 2.034882 5.816051 1.091150 6.626975 2.173277 4.044137 6.056912 6.260666 0.000000 5.816778 3.434682 3.088886 2.717754 4.147769 2.097004 5.376825 1.093004 6.130513 2.169675 4.225793 5.354781 6.051138 1.774012 0.000000 5.523840 5.636699 4.725268 4.512240 3.376470 5.632981 2.146116 6.900541 1.093965 7.192693 6.127238 2.518319 2.516936 7.667031 7.111739 0.000000 5.296269 5.535893 4.583856 4.007060 2.659414 4.669872 2.154709 5.947455 1.092001 6.066522 5.732877 3.073692 2.524306 6.645864 6.400830 1.774663 0.000000 5.747539 5.059582 3.290029 3.445542 2.717815 4.496923 2.155957 5.575132 1.091373 5.677197 5.817049 2.503843 3.078981 6.466883 5.757563 1.775757 1.775943 0.000000 7.688166 5.797019 4.619423 4.499981 5.516125 3.378483 6.838911 2.147900 7.177193 1.093990 6.260500 7.094864 7.547942 2.508488 2.519076 8.241240 7.143897 6.682564 0.000000 7.043241 5.159097 3.236214 3.406054 4.293709 2.723049 5.462678 2.154215 5.597765 1.091156 5.855042 5.730328 6.293528 3.073751 2.498508 6.636130 5.617817 5.000487 1.775266 0.000000 6.843421 5.582185 4.563186 3.978975 4.511431 2.659845 5.869649 2.154942 6.106609 1.091986 5.718435 6.370226 6.469334 2.519000 3.072550 7.197868 5.860587 5.773396 1.775492 1.776178 0.000000 2.369988 2.379833 5.580132 3.972621 4.329639 4.018469 5.033559 4.680890 6.497276 6.143795 1.087193 4.936930 4.860732 4.420515 4.677789 7.146595 6.813405 6.864157 6.774573 6.590170 6.408455 0.000000 2.379277 2.424855 4.784584 2.918200 3.073271 2.548814 4.130101 3.463420 5.428818 4.773560 1.087252 4.366498 4.062466 3.266408 3.816273 6.246233 5.543593 5.772700 5.538274 5.247053 4.853562 1.787888 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:3.2209,-.7927,-.5048;.7967,-1.01,1.3782;-1.82,1.0748,1.3862;-.573,.1595,.2188;.327,1.0186,-.7903;-1.1482,-.8627,-.8855;1.1093,2.1593,-.3216;-2.2874,-1.7264,-.5991;.4583,3.444,-.7907;-3.5299,-1.1726,-1.2666;1.7833,-1.7644,.043;1.1943,2.124,.7678;2.1011,2.0126,-.7483;-2.0097,-2.7026,-.9997;-2.4192,-1.8174,.4821;1.0765,4.2979,-.498;.3566,3.4453,-1.878;-.5307,3.5586,-.3437;-4.3689,-1.8575,-1.1125;-3.7894,-.2014,-.8422;-3.3665,-1.0571,-2.3401;2.1737,-2.7029,.4286;1.1617,-1.9389,-.8318; 0.7360793 0.4760194 0.3756205 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= 3.03D-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= 353 353 353 353 353 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1946.43527614472 -1946.43527614 1 1.942267912901e+03 -6.911734149191e+03 1.873839103956e+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 82.65% of shell-pairs survive, threshold= 0.20 IRatSp=83. 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= 1.49D+02 3.30D+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= 2.92D+01 6.57D-01. 69 vectors produced by pass 2 Test12= 2.41D-14 1.39D-09 XBig12= 3.70D-01 6.69D-02. 69 vectors produced by pass 3 Test12= 2.41D-14 1.39D-09 XBig12= 2.52D-03 5.93D-03. 69 vectors produced by pass 4 Test12= 2.41D-14 1.39D-09 XBig12= 1.29D-05 3.84D-04. 58 vectors produced by pass 5 Test12= 2.41D-14 1.39D-09 XBig12= 3.12D-08 1.43D-05. 17 vectors produced by pass 6 Test12= 2.41D-14 1.39D-09 XBig12= 3.18D-11 5.81D-07. 3 vectors produced by pass 7 Test12= 2.41D-14 1.39D-09 XBig12= 3.36D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 423 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.392 -6.821 145.300 -8.663 2.116 123.479 236.147 -20.935 206.196 -24.897 8.888 201.531 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10286.700S 2024-09-17T11:00:39.000 -101.55277 -88.87695 -88.81959 -77.20084 -19.17129 -19.16798 -10.27481 -10.24965 -10.24314 -10.17541 -10.17148 -9.46717 -7.96352 -7.90749 -7.23195 -7.22193 -7.22160 -6.68324 -5.92718 -5.92348 -5.91755 -5.87187 -5.86429 -5.86384 -4.84523 -4.84499 -4.84338 -1.09474 -1.05241 -0.87451 -0.80830 -0.77606 -0.77021 -0.74071 -0.66837 -0.65441 -0.63797 -0.57618 -0.53872 -0.50970 -0.50093 -0.48474 -0.47081 -0.45665 -0.44622 -0.43442 -0.42212 -0.41531 -0.40391 -0.38986 -0.38556 -0.38410 -0.35632 -0.35004 -0.33152 -0.31907 -0.31603 -0.30753 -0.28495 -0.25648 -0.25475 -0.03167 -0.02403 -0.00098 0.00069 0.01067 0.01557 0.01745 0.02432 0.03022 0.03337 0.03569 0.04070 0.05115 0.05563 0.06223 0.06444 0.07064 0.07412 0.07802 0.07894 0.08098 0.08828 0.09301 0.09481 0.10204 0.10415 0.10783 0.11123 0.11612 0.12049 0.12524 0.12694 0.13644 0.14640 0.14687 0.15108 0.15722 0.15743 0.16697 0.17064 0.17425 0.18247 0.18459 0.19413 0.19798 0.19991 0.20558 0.21353 0.21572 0.22010 0.22894 0.23090 0.23646 0.24855 0.25484 0.26648 0.26897 0.27728 0.27957 0.30122 0.30863 0.31210 0.31910 0.32709 0.32804 0.33593 0.34202 0.34798 0.35792 0.36101 0.36389 0.37999 0.38223 0.39082 0.41969 0.42535 0.42757 0.43104 0.44650 0.46468 0.47121 0.47517 0.48566 0.49007 0.51014 0.52162 0.52682 0.53661 0.56002 0.56276 0.57038 0.59732 0.61108 0.61763 0.62652 0.64371 0.64560 0.66049 0.66667 0.67105 0.67601 0.68451 0.69900 0.70761 0.70964 0.71635 0.73471 0.74820 0.75418 0.76405 0.76896 0.80084 0.81841 0.82963 0.83644 0.84920 0.86061 0.87158 0.88256 0.88364 0.89330 0.90111 0.92119 0.93392 0.94284 0.95723 0.96168 0.98108 0.99729 1.00481 1.01980 1.03276 1.05655 1.09727 1.10265 1.11940 1.16758 1.17606 1.18763 1.21243 1.22094 1.23925 1.24860 1.26695 1.29831 1.31566 1.33512 1.36518 1.43223 1.44575 1.45105 1.45492 1.52103 1.52548 1.53050 1.53964 1.54342 1.55325 1.56582 1.57364 1.59426 1.62164 1.62524 1.63324 1.64932 1.65336 1.65818 1.66942 1.70714 1.71817 1.72111 1.72706 1.74129 1.75785 1.76815 1.78492 1.79524 1.81240 1.82475 1.82821 1.85678 1.86856 1.88685 1.91472 1.91923 1.94992 1.95837 1.99041 2.03204 2.04189 2.07679 2.08958 2.10028 2.14091 2.16085 2.17567 2.27169 2.27403 2.30163 2.30426 2.31252 2.35179 2.42210 2.44460 2.45112 2.46496 2.47077 2.47689 2.48498 2.48745 2.50609 2.56357 2.56769 2.57174 2.57413 2.59422 2.60799 2.63054 2.63632 2.64785 2.68783 2.70111 2.75994 2.77049 2.79782 2.83938 2.84864 2.85239 2.88496 2.88927 2.91810 2.98245 2.99128 3.06417 3.07572 3.10512 3.21064 3.25377 3.26822 3.28864 3.40770 3.68714 3.79301 3.80019 3.80525 3.80870 3.81347 3.81912 3.96315 3.98934 4.20739 4.21722 5.07574 5.08133 5.09308 5.10533 5.41927 5.50328 7.13276 7.90890 7.96302 9.74028 13.91508 13.97408 13.98203 17.32486 17.35139 17.37512 17.41673 17.43270 17.49916 23.73364 23.82632 23.84190 23.95608 23.96605 25.89145 26.01694 26.39811 49.87555 49.90175 163.25315 189.09519 189.15782 215.72997 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 0.149727 0.378219 -0.111039 -0.386860 -0.009043 -0.071546 -0.283633 -0.272770 -0.461135 -0.411011 -0.727899 0.197967 0.192307 0.168020 0.205229 0.145188 0.152992 0.169481 0.144972 0.169733 0.153337 0.233461 0.274303 -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 0.149727 0.378219 -0.111039 -0.386860 -0.009043 -0.071546 0.106641 0.100479 0.006526 0.057031 -0.220135 -0.00000 -1.18250696e-01 -6.38873973e-01 -5.02693944e-01 1.68391631e+02 -6.82115623e+00 1.45299788e+02 -8.66307819e+00 2.11581394e+00 1.23478893e+02 -6.4276 -5.7778 -3.6927 -0.0018 0.0016 0.0021 31.3311 37.7645 41.4007 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 -1946.4352761 6.075E-9 6.466E-6 0.1760196 0.1912453 -1946.2440308 -1946.2430866 -1946.304494 -1.4800393,8.668705,-7.1886656,3.2377755,-2.535331,-0.91217 C01 [X(C5H12Cl1O2P1S2)] 0.1863195 0.5726587 -0.5587409 -0.4615727 -0.0963371 -0.2846749 -0.3201933 -0.2639863 -0.2691625 -0.2883268 -0.0638806 -0.3725595 -0.6460484 0.1331526 -0.1473207 0.214008 -0.3235514 0.0667598 -0.2832383 0.0147419 -0.2754327 -0.6990276 0.1025505 -0.3378142 0.1304737 -0.4918001 0.1986116 -0.3113737 0.1646484 -0.7404857 2.3265719 -0.0115163 0.4608724 -0.0760511 2.0229224 -0.2948982 0.0306748 -0.0379165 1.884575 -0.7633957 -0.4737145 -0.1973011 -0.245824 -1.6918578 -0.2528317 -0.0668037 -0.40658 -0.750739 -1.3553034 -0.5625409 0.1525426 -0.7384407 -1.1549456 0.3465942 0.3602143 0.2806147 -0.7928509 0.3641083 0.3389084 0.0751566 0.1865624 1.0568328 0.1043863 -0.0590417 -0.1865802 0.1839735 0.8314797 0.419073 -0.0983266 0.5145375 0.693022 -0.1537423 0.1318076 0.1017079 0.1990775 0.005195 0.0872425 -0.0504199 0.0598546 -0.0901023 -0.0223292 -0.0223536 0.0138172 0.0942822 -0.1307881 0.0073505 0.0239601 0.0324369 0.0235099 0.0541479 0.0031071 0.0192105 0.0894337 0.4796318 0.2240584 0.4621475 0.4820408 0.260821 0.3187473 0.6635522 0.1181221 0.5714026 0.0312748 -0.0038692 0.0282241 0.0262175 -0.0276477 -0.0616077 0.0787305 0.0020808 -0.0383281 -0.0428656 -0.0496546 -0.065776 -0.0129496 -0.0065301 -0.0007265 -0.0872946 -0.0037566 0.0144694 -0.0255434 0.0235398 -0.0252897 -0.0184316 -0.093696 0.0722744 -0.0266607 0.1042974 0.0149879 -0.0273496 -0.0043894 0.0618684 -0.0223315 0.0386329 0.0019228 0.0130653 -0.0781979 -0.0493504 0.0065243 -0.0958542 0.0365739 -0.0638603 -0.1028188 0.0180105 0.0309402 0.0430004 0.0745585 0.0403835 0.0467257 0.0545135 0.0107165 0.0544731 0.0166219 0.0716777 -0.048026 -0.08416 -0.0220295 0.0206683 -0.0567556 -0.0246857 0.0816802 -0.0307125 -0.0738173 -0.0064076 -0.0030948 -0.0441078 -0.090309 0.0022099 -0.1146098 -0.0542958 -0.0366622 -0.0258203 -0.0453532 0.0733063 0.079976 0.0219601 0.002139 0.0551385 -0.0165509 0.0552061 -0.0241286 0.065246 0.0077843 0.0429978 0.0040779 -0.0093613 0.0343245 0.0692065 -0.0525828 0.0605002 -0.0412177 -0.0935273 -0.0090224 0.0115269 -0.0763377 -0.0112911 -0.0298469 -0.040232 -0.1265817 -0.0036724 0.0072692 0.0189112 -0.0526493 -0.0108303 -0.0976423 0.0465289 -0.0377951 -0.0488288 -0.0058986 -0.0145921 160.6673468|-0.3236724|143.1270221|20.6245373|-3.7066651|133.3759423 0.000007355 0.000007432 0.000003777 0.000008528 -0.000004344 0.000010238 0.000009066 -0.000007960 0.000014851 -0.000020982 0.000006210 -0.000017659 -0.000000032 -0.000004638 0.000005581 0.000007918 0.000001490 -0.000000133 0.000003449 0.000012227 -0.000005233 -0.000010374 -0.000001848 0.000002572 0.000001409 -0.000005710 -0.000001099 0.000004871 0.000000795 0.000001712 -0.000010554 0.000000571 -0.000024697 -0.000001214 -0.000000607 -0.000002955 0.000000548 0.000000058 -0.000002919 0.000000344 0.000001005 0.000004569 0.000001579 -0.000001944 0.000002479 0.000000174 0.000001432 -0.000005134 -0.000000074 0.000001655 -0.000002292 -0.000001482 -0.000000065 -0.000003054 -0.000000923 -0.000002087 0.000003347 -0.000001536 -0.000000649 0.000002417 0.000000006 0.000000511 0.000003777 0.000000965 -0.000001694 0.000005737 0.000000963 -0.000001842 0.000004119 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:-2.912,.1492,-1.5224;-1.1946,1.0219,.8773;1.5269,-.5852,1.975;.5827,-.059,.3664;.1272,-1.1867,-.6763;1.3355,.8782,-.706;-.6204,-2.3626,-.2393;2.2307,1.9481,-.282;.2849,-3.5767,-.2726;3.6705,1.5167,-.4743;-1.8235,1.4098,-.7898;-1.0269,-2.1892,.7606;-1.452,-2.4414,-.9391;1.9722,2.7998,-.9132;2.0258,2.2102,.7591;-.2885,-4.4704,-.0093;.7026,-3.7138,-1.2722;1.104,-3.4641,.4397;4.341,2.3443,-.2246;3.9042,.6703,.1735;3.8461,1.2266,-1.5123;-2.4167,2.3167,-.7018;-.9959,1.5591,-1.479; Gaussian 16 17-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:-2.912,.1492,-1.5224;-1.1946,1.0219,.8773;1.5269,-.5852,1.975;.5827,-.059,.3664;.1272,-1.1867,-.6763;1.3355,.8782,-.706;-.6204,-2.3626,-.2394;2.2307,1.9481,-.282;.2849,-3.5767,-.2726;3.6705,1.5167,-.4743;-1.8235,1.4098,-.7898;-1.0269,-2.1892,.7606;-1.452,-2.4414,-.9391;1.9722,2.7998,-.9132;2.0258,2.2102,.7591;-.2885,-4.4704,-.0093;.7026,-3.7138,-1.2722;1.104,-3.4641,.4397;4.341,2.3443,-.2246;3.9042,.6703,.1735;3.8461,1.2266,-1.5123;-2.4167,2.3167,-.7018;-.9959,1.5591,-1.479; 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 CONF132 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 1149.2175181533 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 -0.0256619638 0.000000 3.077257 0.000000 5.698635 3.345735 0.000000 3.977908 2.142000 1.937990 0.000000 3.425915 3.006409 3.057839 1.601979 0.000000 4.386192 2.988094 3.060399 1.610976 2.392622 0.000000 3.634099 3.609911 3.559998 2.668522 1.460394 3.813986 0.000000 5.587648 3.732891 3.465060 2.676721 3.795644 1.458024 5.168458 0.000000 5.065942 4.965648 3.942509 3.587589 2.428982 4.597590 1.514770 5.857410 0.000000 6.804234 5.073555 3.874541 3.567108 4.461390 2.431821 5.789330 1.515301 6.119275 0.000000 1.819520 1.823543 4.780118 3.047050 3.249644 3.204522 3.997768 4.121231 5.438593 5.504146 0.000000 3.772741 3.217576 3.251079 2.698849 2.098007 4.140147 1.093222 5.368053 2.170987 6.109349 3.998941 0.000000 3.030361 3.919156 4.561901 3.394095 2.033997 4.340979 1.089628 5.767272 2.179350 6.490161 3.872025 1.770055 0.000000 5.590375 4.049130 4.471876 3.426509 4.399105 2.034882 5.816051 1.091150 6.626975 2.173277 4.044137 6.056912 6.260666 0.000000 5.816778 3.434682 3.088886 2.717754 4.147769 2.097004 5.376825 1.093004 6.130513 2.169675 4.225793 5.354781 6.051138 1.774012 0.000000 5.523840 5.636699 4.725268 4.512240 3.376470 5.632981 2.146116 6.900541 1.093965 7.192693 6.127238 2.518319 2.516936 7.667031 7.111739 0.000000 5.296269 5.535893 4.583856 4.007060 2.659414 4.669872 2.154709 5.947455 1.092001 6.066522 5.732877 3.073692 2.524306 6.645864 6.400830 1.774663 0.000000 5.747539 5.059582 3.290029 3.445542 2.717815 4.496923 2.155957 5.575132 1.091373 5.677197 5.817049 2.503843 3.078981 6.466883 5.757563 1.775757 1.775943 0.000000 7.688166 5.797019 4.619423 4.499981 5.516125 3.378483 6.838911 2.147900 7.177193 1.093990 6.260500 7.094864 7.547942 2.508488 2.519076 8.241240 7.143897 6.682564 0.000000 7.043241 5.159097 3.236214 3.406054 4.293709 2.723049 5.462678 2.154215 5.597765 1.091156 5.855042 5.730328 6.293528 3.073751 2.498508 6.636130 5.617817 5.000487 1.775266 0.000000 6.843421 5.582185 4.563186 3.978975 4.511431 2.659845 5.869649 2.154942 6.106609 1.091986 5.718435 6.370226 6.469334 2.519000 3.072550 7.197868 5.860587 5.773396 1.775492 1.776178 0.000000 2.369988 2.379833 5.580132 3.972621 4.329639 4.018469 5.033559 4.680890 6.497276 6.143795 1.087193 4.936930 4.860732 4.420515 4.677789 7.146595 6.813405 6.864157 6.774573 6.590170 6.408455 0.000000 2.379277 2.424855 4.784584 2.918200 3.073271 2.548814 4.130101 3.463420 5.428818 4.773560 1.087252 4.366498 4.062466 3.266408 3.816273 6.246233 5.543593 5.772700 5.538274 5.247053 4.853562 1.787888 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:3.2209,-.7927,-.5048;.7967,-1.01,1.3782;-1.82,1.0748,1.3862;-.573,.1595,.2188;.327,1.0186,-.7903;-1.1482,-.8627,-.8855;1.1093,2.1593,-.3216;-2.2874,-1.7264,-.5991;.4583,3.444,-.7907;-3.5299,-1.1726,-1.2666;1.7833,-1.7644,.043;1.1943,2.124,.7678;2.1011,2.0126,-.7483;-2.0097,-2.7026,-.9997;-2.4192,-1.8174,.4821;1.0765,4.2979,-.498;.3566,3.4453,-1.878;-.5307,3.5586,-.3437;-4.3689,-1.8575,-1.1125;-3.7894,-.2014,-.8422;-3.3665,-1.0571,-2.3401;2.1737,-2.7029,.4286;1.1617,-1.9389,-.8318; 0.7360793 0.4760194 0.3756205 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= 3.03D-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= 353 353 353 353 353 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1946.43527614464 -1946.43527614470 -0.000000000057 -1946.43527614 2 1.942267912588e+03 -6.911734143226e+03 1.873839098305e+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. PT182.100S 2024-09-17T11:01:02.000 -101.55277 -88.87695 -88.81959 -77.20084 -19.17129 -19.16798 -10.27481 -10.24965 -10.24314 -10.17541 -10.17148 -9.46717 -7.96352 -7.90749 -7.23195 -7.22193 -7.22160 -6.68324 -5.92718 -5.92348 -5.91755 -5.87187 -5.86429 -5.86384 -4.84523 -4.84499 -4.84338 -1.09474 -1.05241 -0.87451 -0.80830 -0.77606 -0.77021 -0.74071 -0.66837 -0.65441 -0.63797 -0.57618 -0.53872 -0.50970 -0.50093 -0.48474 -0.47081 -0.45665 -0.44622 -0.43442 -0.42212 -0.41531 -0.40391 -0.38986 -0.38556 -0.38410 -0.35632 -0.35004 -0.33152 -0.31907 -0.31603 -0.30753 -0.28495 -0.25648 -0.25475 -0.03167 -0.02403 -0.00098 0.00069 0.01067 0.01557 0.01745 0.02432 0.03022 0.03337 0.03569 0.04070 0.05115 0.05563 0.06223 0.06444 0.07064 0.07412 0.07802 0.07894 0.08098 0.08828 0.09301 0.09481 0.10204 0.10415 0.10783 0.11123 0.11612 0.12049 0.12524 0.12694 0.13644 0.14640 0.14687 0.15108 0.15722 0.15743 0.16697 0.17064 0.17425 0.18247 0.18459 0.19413 0.19798 0.19991 0.20558 0.21353 0.21572 0.22010 0.22894 0.23090 0.23646 0.24855 0.25484 0.26648 0.26897 0.27728 0.27957 0.30122 0.30863 0.31210 0.31910 0.32709 0.32804 0.33593 0.34202 0.34798 0.35792 0.36101 0.36389 0.37999 0.38223 0.39082 0.41969 0.42535 0.42757 0.43104 0.44650 0.46468 0.47121 0.47517 0.48566 0.49007 0.51014 0.52162 0.52682 0.53661 0.56002 0.56276 0.57038 0.59732 0.61108 0.61763 0.62652 0.64371 0.64560 0.66049 0.66667 0.67105 0.67601 0.68451 0.69900 0.70761 0.70964 0.71635 0.73471 0.74820 0.75418 0.76405 0.76896 0.80084 0.81841 0.82963 0.83644 0.84920 0.86061 0.87158 0.88256 0.88364 0.89330 0.90111 0.92119 0.93392 0.94284 0.95723 0.96168 0.98108 0.99729 1.00481 1.01980 1.03276 1.05655 1.09727 1.10265 1.11940 1.16758 1.17606 1.18763 1.21243 1.22094 1.23925 1.24860 1.26695 1.29831 1.31566 1.33512 1.36518 1.43223 1.44575 1.45105 1.45492 1.52103 1.52548 1.53050 1.53964 1.54342 1.55325 1.56582 1.57364 1.59426 1.62164 1.62524 1.63324 1.64932 1.65336 1.65818 1.66942 1.70714 1.71817 1.72111 1.72706 1.74129 1.75785 1.76815 1.78492 1.79524 1.81240 1.82475 1.82821 1.85678 1.86856 1.88685 1.91472 1.91923 1.94992 1.95837 1.99041 2.03204 2.04189 2.07679 2.08958 2.10028 2.14091 2.16085 2.17567 2.27169 2.27403 2.30163 2.30426 2.31252 2.35179 2.42210 2.44460 2.45112 2.46496 2.47077 2.47689 2.48498 2.48745 2.50609 2.56357 2.56769 2.57174 2.57413 2.59422 2.60799 2.63054 2.63632 2.64785 2.68783 2.70111 2.75994 2.77049 2.79782 2.83938 2.84864 2.85239 2.88496 2.88927 2.91810 2.98245 2.99128 3.06417 3.07572 3.10512 3.21064 3.25377 3.26822 3.28864 3.40770 3.68714 3.79301 3.80019 3.80525 3.80870 3.81347 3.81912 3.96315 3.98934 4.20739 4.21722 5.07574 5.08133 5.09308 5.10533 5.41927 5.50328 7.13276 7.90890 7.96302 9.74028 13.91508 13.97408 13.98203 17.32486 17.35139 17.37512 17.41673 17.43270 17.49916 23.73364 23.82632 23.84190 23.95608 23.96605 25.89145 26.01694 26.39811 49.87555 49.90175 163.25315 189.09519 189.15782 215.72997 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 0.149727 0.378219 -0.111039 -0.386860 -0.009043 -0.071546 -0.283633 -0.272770 -0.461135 -0.411011 -0.727899 0.197967 0.192307 0.168020 0.205229 0.145188 0.152992 0.169481 0.144972 0.169733 0.153337 0.233461 0.274303 -0.00000 -0.3006 -1.6239 -1.2777 2.0880 -98.2417 -85.4529 -102.8901 6.9125 4.3104 -0.9504 -2.7135 10.0753 -7.3618 6.9125 4.3104 -0.9504 -20.5270 -7.9416 -15.8872 13.8373 -10.4959 -9.4187 3.9764 -2.1215 -8.8126 -5.1831 -2316.4257 -1392.0515 -649.8884 69.1990 21.5474 13.6080 -2.1603 7.1900 -1.4445 -585.4784 -493.9464 -352.3892 -6.7710 11.4966 3.3292 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Chlormephos CONF132 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1946.4352761 RMSD=8.546e-09 Dipole=0.1863194,0.5726594,-0.5587425 Quadrupole=-1.4800414,8.6687078,-7.1886664,3.237774,-2.535335,-0.9121698 PG=C01 [X(C5H12Cl1O2P1S2)] 0 -2.911969463 0.1491681241 -1.5224265666 0 -1.1946035376 1.0218706523 0.877272581 0 1.5268657869 -0.5851616623 1.9749935139 0 0.5827000537 -0.0590420366 0.3664060011 0 0.1271923898 -1.186680793 -0.6763207469 0 1.33545924 0.8782275093 -0.7060314936 0 -0.6204197551 -2.3626419518 -0.2393499321 0 2.2307038799 1.9480695794 -0.2819936606 0 0.2848613079 -3.5766799105 -0.2725876976 0 3.6705090304 1.5166701052 -0.4743254048 0 -1.8235485345 1.4098383163 -0.789825824 0 -1.026897008 -2.18921168 0.7605663689 0 -1.4519590705 -2.4414236616 -0.9390820789 0 1.9722242986 2.7997816476 -0.9131702038 0 2.0257973645 2.2101900556 0.7591422259 0 -0.2884583442 -4.4704154164 -0.0093360532 0 0.70262595 -3.7138012747 -1.2721559039 0 1.1040375706 -3.4641253236 0.4397157482 0 4.3409628417 2.3442862106 -0.2246113532 0 3.9041562095 0.6702826957 0.1734858905 0 3.8460993928 1.2265800208 -1.5123282945 0 -2.4167268329 2.3166891185 -0.7017979197 0 -0.9959435466 1.5591027578 -1.4789612743 Gaussian 16 17-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=check guess=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:-2.912,.1492,-1.5224;-1.1946,1.0219,.8773;1.5269,-.5852,1.975;.5827,-.059,.3664;.1272,-1.1867,-.6763;1.3355,.8782,-.706;-.6204,-2.3626,-.2394;2.2307,1.9481,-.282;.2849,-3.5767,-.2726;3.6705,1.5167,-.4743;-1.8235,1.4098,-.7898;-1.0269,-2.1892,.7606;-1.452,-2.4414,-.9391;1.9722,2.7998,-.9132;2.0258,2.2102,.7591;-.2885,-4.4704,-.0093;.7026,-3.7138,-1.2722;1.104,-3.4641,.4397;4.341,2.3443,-.2246;3.9042,.6703,.1735;3.8461,1.2266,-1.5123;-2.4167,2.3167,-.7018;-.9959,1.5591,-1.479; 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 CONF132 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 1149.2175181533 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 -0.0256619638 0.000000 3.077257 0.000000 5.698635 3.345735 0.000000 3.977908 2.142000 1.937990 0.000000 3.425915 3.006409 3.057839 1.601979 0.000000 4.386192 2.988094 3.060399 1.610976 2.392622 0.000000 3.634099 3.609911 3.559998 2.668522 1.460394 3.813986 0.000000 5.587648 3.732891 3.465060 2.676721 3.795644 1.458024 5.168458 0.000000 5.065942 4.965648 3.942509 3.587589 2.428982 4.597590 1.514770 5.857410 0.000000 6.804234 5.073555 3.874541 3.567108 4.461390 2.431821 5.789330 1.515301 6.119275 0.000000 1.819520 1.823543 4.780118 3.047050 3.249644 3.204522 3.997768 4.121231 5.438593 5.504146 0.000000 3.772741 3.217576 3.251079 2.698849 2.098007 4.140147 1.093222 5.368053 2.170987 6.109349 3.998941 0.000000 3.030361 3.919156 4.561901 3.394095 2.033997 4.340979 1.089628 5.767272 2.179350 6.490161 3.872025 1.770055 0.000000 5.590375 4.049130 4.471876 3.426509 4.399105 2.034882 5.816051 1.091150 6.626975 2.173277 4.044137 6.056912 6.260666 0.000000 5.816778 3.434682 3.088886 2.717754 4.147769 2.097004 5.376825 1.093004 6.130513 2.169675 4.225793 5.354781 6.051138 1.774012 0.000000 5.523840 5.636699 4.725268 4.512240 3.376470 5.632981 2.146116 6.900541 1.093965 7.192693 6.127238 2.518319 2.516936 7.667031 7.111739 0.000000 5.296269 5.535893 4.583856 4.007060 2.659414 4.669872 2.154709 5.947455 1.092001 6.066522 5.732877 3.073692 2.524306 6.645864 6.400830 1.774663 0.000000 5.747539 5.059582 3.290029 3.445542 2.717815 4.496923 2.155957 5.575132 1.091373 5.677197 5.817049 2.503843 3.078981 6.466883 5.757563 1.775757 1.775943 0.000000 7.688166 5.797019 4.619423 4.499981 5.516125 3.378483 6.838911 2.147900 7.177193 1.093990 6.260500 7.094864 7.547942 2.508488 2.519076 8.241240 7.143897 6.682564 0.000000 7.043241 5.159097 3.236214 3.406054 4.293709 2.723049 5.462678 2.154215 5.597765 1.091156 5.855042 5.730328 6.293528 3.073751 2.498508 6.636130 5.617817 5.000487 1.775266 0.000000 6.843421 5.582185 4.563186 3.978975 4.511431 2.659845 5.869649 2.154942 6.106609 1.091986 5.718435 6.370226 6.469334 2.519000 3.072550 7.197868 5.860587 5.773396 1.775492 1.776178 0.000000 2.369988 2.379833 5.580132 3.972621 4.329639 4.018469 5.033559 4.680890 6.497276 6.143795 1.087193 4.936930 4.860732 4.420515 4.677789 7.146595 6.813405 6.864157 6.774573 6.590170 6.408455 0.000000 2.379277 2.424855 4.784584 2.918200 3.073271 2.548814 4.130101 3.463420 5.428818 4.773560 1.087252 4.366498 4.062466 3.266408 3.816273 6.246233 5.543593 5.772700 5.538274 5.247053 4.853562 1.787888 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:3.2209,-.7927,-.5048;.7967,-1.01,1.3782;-1.82,1.0748,1.3862;-.573,.1595,.2188;.327,1.0186,-.7903;-1.1482,-.8627,-.8855;1.1093,2.1593,-.3216;-2.2874,-1.7264,-.5991;.4583,3.444,-.7907;-3.5299,-1.1726,-1.2666;1.7833,-1.7644,.043;1.1943,2.124,.7678;2.1011,2.0126,-.7483;-2.0097,-2.7026,-.9997;-2.4192,-1.8174,.4821;1.0765,4.2979,-.498;.3566,3.4453,-1.878;-.5307,3.5586,-.3437;-4.3689,-1.8575,-1.1125;-3.7894,-.2014,-.8422;-3.3665,-1.0571,-2.3401;2.1737,-2.7029,.4286;1.1617,-1.9389,-.8318; 0.7360793 0.4760194 0.3756205 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= 3.03D-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= 353 353 353 353 353 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1946.43527614464 -1946.43527614468 -0.000000000036 -1946.43527614 2 1.942267912588e+03 -6.911734143226e+03 1.873839098305e+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 5.0964 243.28 0.0012 0.000 59 62 -0.11579 60 62 -0.42231 60 63 -0.20195 61 62 0.44657 61 63 0.23484 -1946.24798801 2 Singlet-A 5.2128 237.85 0.0067 0.000 60 62 0.45027 60 63 0.23651 61 62 0.42358 61 63 0.22014 3 Singlet-A 5.4470 227.62 0.0145 0.000 59 62 -0.14662 60 62 -0.24261 60 63 0.52996 61 62 0.13845 61 63 -0.31648 4 Singlet-A 5.5166 224.75 0.0356 0.000 60 62 -0.16955 60 63 0.31712 60 64 -0.10820 61 62 -0.27137 61 63 0.50070 5 Singlet-A 5.8270 212.78 0.0099 0.000 59 62 0.62089 59 63 0.22166 60 62 -0.13773 61 62 0.11160 6 Singlet-A 5.9106 209.77 0.0022 0.000 60 64 0.13315 61 64 0.47166 61 65 0.32757 61 66 0.22752 61 67 0.17493 61 68 -0.15006 7 Singlet-A 6.1440 201.80 0.0966 0.000 59 62 0.18296 59 63 -0.35505 60 64 0.30815 60 65 0.35839 60 66 0.10559 61 65 -0.18801 61 69 0.10288 8 Singlet-A 6.2222 199.26 0.0039 0.000 59 62 -0.12781 59 63 0.55001 60 64 0.17545 60 65 0.22533 61 65 -0.19385 9 Singlet-A 6.2432 198.59 0.0199 0.000 60 64 0.15959 61 64 -0.38068 61 65 0.51793 61 68 0.13638 61 69 0.12455 10 Singlet-A 6.2839 197.30 0.0138 0.000 60 64 -0.42125 60 65 0.50808 60 68 0.15303 61 65 0.12173 PT4972S 2024-09-17T11:11:34.000 -101.55277 -88.87695 -88.81959 -77.20084 -19.17129 -19.16798 -10.27481 -10.24965 -10.24314 -10.17541 -10.17148 -9.46717 -7.96352 -7.90749 -7.23195 -7.22193 -7.22160 -6.68324 -5.92718 -5.92348 -5.91755 -5.87187 -5.86429 -5.86384 -4.84523 -4.84499 -4.84338 -1.09474 -1.05241 -0.87451 -0.80830 -0.77606 -0.77021 -0.74071 -0.66837 -0.65441 -0.63797 -0.57618 -0.53872 -0.50970 -0.50093 -0.48474 -0.47081 -0.45665 -0.44622 -0.43442 -0.42212 -0.41531 -0.40391 -0.38986 -0.38556 -0.38410 -0.35632 -0.35004 -0.33152 -0.31907 -0.31603 -0.30753 -0.28495 -0.25648 -0.25475 -0.03167 -0.02403 -0.00098 0.00069 0.01067 0.01557 0.01745 0.02432 0.03022 0.03337 0.03569 0.04070 0.05115 0.05563 0.06223 0.06444 0.07064 0.07412 0.07802 0.07894 0.08098 0.08828 0.09301 0.09481 0.10204 0.10415 0.10783 0.11123 0.11612 0.12049 0.12524 0.12694 0.13644 0.14640 0.14687 0.15108 0.15722 0.15743 0.16697 0.17064 0.17425 0.18247 0.18459 0.19413 0.19798 0.19991 0.20558 0.21353 0.21572 0.22010 0.22894 0.23090 0.23646 0.24855 0.25484 0.26648 0.26897 0.27728 0.27957 0.30122 0.30863 0.31210 0.31910 0.32709 0.32804 0.33593 0.34202 0.34798 0.35792 0.36101 0.36389 0.37999 0.38223 0.39082 0.41969 0.42535 0.42757 0.43104 0.44650 0.46468 0.47121 0.47517 0.48566 0.49007 0.51014 0.52162 0.52682 0.53661 0.56002 0.56276 0.57038 0.59732 0.61108 0.61763 0.62652 0.64371 0.64560 0.66049 0.66667 0.67105 0.67601 0.68451 0.69900 0.70761 0.70964 0.71635 0.73471 0.74820 0.75418 0.76405 0.76896 0.80084 0.81841 0.82963 0.83644 0.84920 0.86061 0.87158 0.88256 0.88364 0.89330 0.90111 0.92119 0.93392 0.94284 0.95723 0.96168 0.98108 0.99729 1.00481 1.01980 1.03276 1.05655 1.09727 1.10265 1.11940 1.16758 1.17606 1.18763 1.21243 1.22094 1.23925 1.24860 1.26695 1.29831 1.31566 1.33512 1.36518 1.43223 1.44575 1.45105 1.45492 1.52103 1.52548 1.53050 1.53964 1.54342 1.55325 1.56582 1.57364 1.59426 1.62164 1.62524 1.63324 1.64932 1.65336 1.65818 1.66942 1.70714 1.71817 1.72111 1.72706 1.74129 1.75785 1.76815 1.78492 1.79524 1.81240 1.82475 1.82821 1.85678 1.86856 1.88685 1.91472 1.91923 1.94992 1.95837 1.99041 2.03204 2.04189 2.07679 2.08958 2.10028 2.14091 2.16085 2.17567 2.27169 2.27403 2.30163 2.30426 2.31252 2.35179 2.42210 2.44460 2.45112 2.46496 2.47077 2.47689 2.48498 2.48745 2.50609 2.56357 2.56769 2.57174 2.57413 2.59422 2.60799 2.63054 2.63632 2.64785 2.68783 2.70111 2.75994 2.77049 2.79782 2.83938 2.84864 2.85239 2.88496 2.88927 2.91810 2.98245 2.99128 3.06417 3.07572 3.10512 3.21064 3.25377 3.26822 3.28864 3.40770 3.68714 3.79301 3.80019 3.80525 3.80870 3.81347 3.81912 3.96315 3.98934 4.20739 4.21722 5.07574 5.08133 5.09308 5.10533 5.41927 5.50328 7.13276 7.90890 7.96302 9.74028 13.91508 13.97408 13.98203 17.32486 17.35139 17.37512 17.41673 17.43270 17.49916 23.73364 23.82632 23.84190 23.95608 23.96605 25.89145 26.01694 26.39811 49.87555 49.90175 163.25315 189.09519 189.15782 215.72997 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 0.149727 0.378219 -0.111039 -0.386860 -0.009043 -0.071546 -0.283633 -0.272770 -0.461135 -0.411011 -0.727899 0.197967 0.192307 0.168020 0.205229 0.145188 0.152992 0.169481 0.144972 0.169733 0.153337 0.233461 0.274303 -0.00000 -0.3006 -1.6239 -1.2777 2.0880 -98.2417 -85.4529 -102.8901 6.9125 4.3104 -0.9504 -2.7135 10.0753 -7.3618 6.9125 4.3104 -0.9504 -20.5270 -7.9416 -15.8872 13.8373 -10.4959 -9.4187 3.9764 -2.1215 -8.8126 -5.1831 -2316.4257 -1392.0515 -649.8884 69.1990 21.5474 13.6080 -2.1603 7.1900 -1.4445 -585.4784 -493.9464 -352.3892 -6.7710 11.4966 3.3292 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Chlormephos CONF132 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1946.4352761 RMSD=8.547e-09 PG=C01 [X(C5H12Cl1O2P1S2)] 0 -2.911969463 0.1491681241 -1.5224265666 0 -1.1946035376 1.0218706523 0.877272581 0 1.5268657869 -0.5851616623 1.9749935139 0 0.5827000537 -0.0590420366 0.3664060011 0 0.1271923898 -1.186680793 -0.6763207469 0 1.33545924 0.8782275093 -0.7060314936 0 -0.6204197551 -2.3626419518 -0.2393499321 0 2.2307038799 1.9480695794 -0.2819936606 0 0.2848613079 -3.5766799105 -0.2725876976 0 3.6705090304 1.5166701052 -0.4743254048 0 -1.8235485345 1.4098383163 -0.789825824 0 -1.026897008 -2.18921168 0.7605663689 0 -1.4519590705 -2.4414236616 -0.9390820789 0 1.9722242986 2.7997816476 -0.9131702038 0 2.0257973645 2.2101900556 0.7591422259 0 -0.2884583442 -4.4704154164 -0.0093360532 0 0.70262595 -3.7138012747 -1.2721559039 0 1.1040375706 -3.4641253236 0.4397157482 0 4.3409628417 2.3442862106 -0.2246113532 0 3.9041562095 0.6702826957 0.1734858905 0 3.8460993928 1.2265800208 -1.5123282945 0 -2.4167268329 2.3166891185 -0.7017979197 0 -0.9959435466 1.5591027578 -1.4789612743 Gaussian 16 17-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=check guess=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:-2.912,.1492,-1.5224;-1.1946,1.0219,.8773;1.5269,-.5852,1.975;.5827,-.059,.3664;.1272,-1.1867,-.6763;1.3355,.8782,-.706;-.6204,-2.3626,-.2394;2.2307,1.9481,-.282;.2849,-3.5767,-.2726;3.6705,1.5167,-.4743;-1.8235,1.4098,-.7898;-1.0269,-2.1892,.7606;-1.452,-2.4414,-.9391;1.9722,2.7998,-.9132;2.0258,2.2102,.7591;-.2885,-4.4704,-.0093;.7026,-3.7138,-1.2722;1.104,-3.4641,.4397;4.341,2.3443,-.2246;3.9042,.6703,.1735;3.8461,1.2266,-1.5123;-2.4167,2.3167,-.7018;-.9959,1.5591,-1.479; 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 CONF132 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 1149.2175181533 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 -0.0256619638 0.000000 3.077257 0.000000 5.698635 3.345735 0.000000 3.977908 2.142000 1.937990 0.000000 3.425915 3.006409 3.057839 1.601979 0.000000 4.386192 2.988094 3.060399 1.610976 2.392622 0.000000 3.634099 3.609911 3.559998 2.668522 1.460394 3.813986 0.000000 5.587648 3.732891 3.465060 2.676721 3.795644 1.458024 5.168458 0.000000 5.065942 4.965648 3.942509 3.587589 2.428982 4.597590 1.514770 5.857410 0.000000 6.804234 5.073555 3.874541 3.567108 4.461390 2.431821 5.789330 1.515301 6.119275 0.000000 1.819520 1.823543 4.780118 3.047050 3.249644 3.204522 3.997768 4.121231 5.438593 5.504146 0.000000 3.772741 3.217576 3.251079 2.698849 2.098007 4.140147 1.093222 5.368053 2.170987 6.109349 3.998941 0.000000 3.030361 3.919156 4.561901 3.394095 2.033997 4.340979 1.089628 5.767272 2.179350 6.490161 3.872025 1.770055 0.000000 5.590375 4.049130 4.471876 3.426509 4.399105 2.034882 5.816051 1.091150 6.626975 2.173277 4.044137 6.056912 6.260666 0.000000 5.816778 3.434682 3.088886 2.717754 4.147769 2.097004 5.376825 1.093004 6.130513 2.169675 4.225793 5.354781 6.051138 1.774012 0.000000 5.523840 5.636699 4.725268 4.512240 3.376470 5.632981 2.146116 6.900541 1.093965 7.192693 6.127238 2.518319 2.516936 7.667031 7.111739 0.000000 5.296269 5.535893 4.583856 4.007060 2.659414 4.669872 2.154709 5.947455 1.092001 6.066522 5.732877 3.073692 2.524306 6.645864 6.400830 1.774663 0.000000 5.747539 5.059582 3.290029 3.445542 2.717815 4.496923 2.155957 5.575132 1.091373 5.677197 5.817049 2.503843 3.078981 6.466883 5.757563 1.775757 1.775943 0.000000 7.688166 5.797019 4.619423 4.499981 5.516125 3.378483 6.838911 2.147900 7.177193 1.093990 6.260500 7.094864 7.547942 2.508488 2.519076 8.241240 7.143897 6.682564 0.000000 7.043241 5.159097 3.236214 3.406054 4.293709 2.723049 5.462678 2.154215 5.597765 1.091156 5.855042 5.730328 6.293528 3.073751 2.498508 6.636130 5.617817 5.000487 1.775266 0.000000 6.843421 5.582185 4.563186 3.978975 4.511431 2.659845 5.869649 2.154942 6.106609 1.091986 5.718435 6.370226 6.469334 2.519000 3.072550 7.197868 5.860587 5.773396 1.775492 1.776178 0.000000 2.369988 2.379833 5.580132 3.972621 4.329639 4.018469 5.033559 4.680890 6.497276 6.143795 1.087193 4.936930 4.860732 4.420515 4.677789 7.146595 6.813405 6.864157 6.774573 6.590170 6.408455 0.000000 2.379277 2.424855 4.784584 2.918200 3.073271 2.548814 4.130101 3.463420 5.428818 4.773560 1.087252 4.366498 4.062466 3.266408 3.816273 6.246233 5.543593 5.772700 5.538274 5.247053 4.853562 1.787888 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:3.2209,-.7927,-.5048;.7967,-1.01,1.3782;-1.82,1.0748,1.3862;-.573,.1595,.2188;.327,1.0186,-.7903;-1.1482,-.8627,-.8855;1.1093,2.1593,-.3216;-2.2874,-1.7264,-.5991;.4583,3.444,-.7907;-3.5299,-1.1726,-1.2666;1.7833,-1.7644,.043;1.1943,2.124,.7678;2.1011,2.0126,-.7483;-2.0097,-2.7026,-.9997;-2.4192,-1.8174,.4821;1.0765,4.2979,-.498;.3566,3.4453,-1.878;-.5307,3.5586,-.3437;-4.3689,-1.8575,-1.1125;-3.7894,-.2014,-.8422;-3.3665,-1.0571,-2.3401;2.1737,-2.7029,.4286;1.1617,-1.9389,-.8318; 0.7360793 0.4760194 0.3756205 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= 1.80D-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= 626 626 626 626 626 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1946.43837140475 -1946.50310738663 -0.064735981872 -1946.49758299300 0.005524393626 -1946.50593715758 -0.008354164577 -1946.50612404345 -0.000186885868 -1946.50614173766 -0.000017694215 -1946.50614271122 -0.000000973559 -1946.50614280931 -0.000000098087 -1946.50614282102 -0.000000011717 -1946.50614282137 -0.000000000352 -1946.50614282145 -0.000000000079 -1946.50614282 11 1.942026666037e+03 -6.912163474818e+03 1.874438809770e+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. PT4377.400S 2024-09-17T11:20:45.000 -101.55140 -88.87315 -88.81555 -77.18683 -19.16951 -19.16635 -10.27042 -10.24623 -10.24008 -10.17321 -10.16945 -9.46572 -7.95871 -7.90290 -7.22975 -7.22087 -7.22059 -6.66533 -5.92202 -5.91856 -5.91367 -5.86627 -5.86028 -5.85997 -4.82770 -4.82756 -4.82570 -1.08677 -1.04604 -0.87027 -0.80181 -0.77164 -0.76765 -0.73241 -0.66402 -0.64994 -0.63532 -0.57226 -0.53431 -0.50612 -0.49709 -0.48243 -0.46660 -0.45385 -0.44374 -0.43237 -0.41937 -0.41386 -0.40200 -0.38868 -0.38316 -0.38130 -0.35417 -0.34831 -0.33081 -0.31758 -0.31498 -0.30590 -0.28235 -0.25461 -0.25298 -0.03177 -0.02169 -0.00160 -0.00026 0.00988 0.01484 0.01676 0.02434 0.02797 0.03228 0.03408 0.03911 0.04914 0.05317 0.06049 0.06298 0.06973 0.07273 0.07544 0.07712 0.07868 0.08492 0.09002 0.09273 0.09994 0.10163 0.10608 0.10867 0.11285 0.11530 0.11908 0.12304 0.13169 0.14104 0.14298 0.14480 0.15300 0.15494 0.16268 0.16492 0.17012 0.17391 0.17754 0.18469 0.18956 0.19008 0.19701 0.20254 0.20630 0.21004 0.21232 0.22102 0.22632 0.23323 0.24050 0.24137 0.24678 0.25270 0.25449 0.26148 0.27174 0.27243 0.28089 0.28593 0.29068 0.29491 0.30114 0.30669 0.30778 0.31360 0.32225 0.32673 0.32868 0.33221 0.33635 0.33816 0.34281 0.34736 0.35045 0.35339 0.36064 0.36597 0.36926 0.37776 0.38763 0.39901 0.40167 0.41838 0.42040 0.42846 0.43413 0.43550 0.44738 0.45361 0.45731 0.46884 0.47241 0.48404 0.49273 0.49660 0.50076 0.50645 0.52071 0.52544 0.52883 0.53894 0.54136 0.55435 0.55990 0.56763 0.57082 0.57486 0.58408 0.58839 0.59222 0.59665 0.60364 0.61536 0.61875 0.62464 0.63345 0.64642 0.65288 0.65433 0.66478 0.67078 0.67540 0.68468 0.69426 0.70099 0.71294 0.71566 0.72210 0.73263 0.74895 0.75527 0.77406 0.79431 0.80316 0.81234 0.81599 0.82452 0.83454 0.85086 0.85690 0.86639 0.86976 0.87695 0.89363 0.89833 0.91338 0.91776 0.93540 0.94063 0.94665 0.95755 0.98193 0.98562 0.99780 1.00404 1.01925 1.02172 1.03420 1.03736 1.04700 1.05776 1.06463 1.07323 1.07778 1.08495 1.09174 1.09582 1.10277 1.10887 1.11978 1.12273 1.12543 1.13356 1.14213 1.14497 1.14856 1.15356 1.15803 1.16224 1.17008 1.17876 1.18231 1.18890 1.19841 1.20494 1.20937 1.22462 1.22966 1.24162 1.24599 1.25311 1.26217 1.26764 1.27534 1.28471 1.29054 1.29106 1.30386 1.30550 1.31008 1.32834 1.33644 1.34436 1.35021 1.35572 1.36006 1.36814 1.37887 1.38293 1.39431 1.40499 1.41539 1.43863 1.44014 1.45423 1.46132 1.48743 1.51175 1.51363 1.52440 1.52828 1.54145 1.57062 1.59459 1.60420 1.62438 1.64046 1.64708 1.67478 1.67903 1.69425 1.69938 1.71103 1.71830 1.74397 1.74896 1.76410 1.77062 1.78474 1.80760 1.82466 1.83250 1.86314 1.87164 1.89267 1.89485 1.90352 1.92735 1.93024 1.94494 1.95217 1.97562 2.00145 2.00345 2.01305 2.02359 2.04789 2.05972 2.08252 2.08416 2.09027 2.10032 2.10976 2.11698 2.13572 2.14692 2.15953 2.18639 2.18939 2.20080 2.21732 2.22841 2.23821 2.25164 2.26278 2.26628 2.27888 2.29451 2.29965 2.30860 2.33844 2.34988 2.35679 2.40224 2.41285 2.42149 2.44291 2.45271 2.47491 2.48488 2.50350 2.52357 2.63699 2.65723 2.67176 2.69926 2.72750 2.75824 2.76887 2.80694 2.82241 2.86516 2.88934 2.89470 2.92309 2.92591 2.93462 2.94136 2.94315 3.02377 3.03363 3.04517 3.06612 3.06972 3.08312 3.09042 3.10643 3.14859 3.15982 3.17135 3.17893 3.19634 3.20270 3.21219 3.22532 3.24285 3.27325 3.29267 3.29862 3.32661 3.33309 3.36547 3.36697 3.37675 3.39072 3.42488 3.53030 3.54107 3.57750 3.59783 3.60355 3.61864 3.62238 3.62914 3.64674 3.67083 3.69370 3.71382 3.81547 3.82543 3.82916 3.83505 3.84202 3.85472 3.86957 3.92601 3.93224 4.07454 4.08165 4.12455 4.13914 4.18088 4.20804 4.23191 4.24981 4.26534 4.27584 4.29391 4.29571 4.30292 4.31336 4.32638 4.34289 4.36136 4.37866 4.39530 4.42142 4.43282 4.43445 4.46097 4.47510 4.47831 4.49952 4.51139 4.56536 4.57333 4.58054 4.60043 4.62354 4.64724 4.66647 4.67917 4.69925 4.71943 4.72571 4.76373 4.76941 4.80741 4.81781 4.83266 4.87781 4.95487 5.11104 5.11671 5.13249 5.15006 5.17819 5.19215 5.21938 5.22224 5.23304 5.25429 5.28214 5.29584 5.31775 5.32672 5.38933 5.40248 5.42923 5.50639 5.51809 5.53033 5.53397 5.58244 5.61351 5.64827 5.68074 5.68593 5.69828 5.71243 5.74096 5.74855 5.79134 5.80175 5.84537 5.88380 5.90368 6.00347 6.27977 6.34370 6.41366 7.10769 7.14405 7.19052 7.19297 7.19836 7.20835 7.38352 7.39189 7.42308 7.45292 7.46296 7.65912 7.70170 7.70841 7.73724 7.87525 7.87967 7.94198 7.95189 8.05085 8.16331 8.20780 8.22440 8.23160 8.23905 8.24778 8.36059 8.41573 9.98348 14.20054 14.27711 14.27963 14.39081 14.39746 14.41219 14.42834 14.52320 14.54817 14.69681 14.78171 14.86011 14.96393 17.44635 17.47778 17.51875 17.74483 17.76476 17.85679 23.95384 24.21734 24.22416 24.48105 24.48900 26.04202 26.18968 27.66000 50.14765 50.16457 164.11937 189.27965 189.34042 216.02150 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 -0.264146 -0.197574 -0.538322 0.777943 -0.435148 -0.496420 0.146291 0.162354 -0.523622 -0.502619 -0.212529 0.169829 0.171732 0.152135 0.172203 0.150107 0.150290 0.177276 0.151475 0.177719 0.151615 0.192927 0.266483 -0.00000 -0.2337 -1.5699 -1.3851 2.1066 -97.6122 -85.3563 -101.6319 6.6550 4.2468 -0.9355 -2.7454 9.5105 -6.7651 6.6550 4.2468 -0.9355 -19.0771 -7.8071 -15.5337 13.3539 -10.0615 -9.0688 4.0637 -2.2759 -8.5020 -5.1283 -2306.0263 -1393.1842 -645.8174 64.8245 20.4211 11.2115 -1.7817 7.2779 -1.8424 -586.4019 -492.3392 -351.4214 -6.6270 11.0423 3.0969 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Chlormephos CONF132 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1946.5061428 RMSD=6.156e-09 Dipole=0.1763301,0.5417179,-0.6019613 Quadrupole=-1.4533925,8.2144146,-6.761022,3.0971537,-2.5960372,-0.8260792 PG=C01 [X(C5H12Cl1O2P1S2)] 0 -2.911969463 0.1491681241 -1.5224265666 0 -1.1946035376 1.0218706523 0.877272581 0 1.5268657869 -0.5851616623 1.9749935139 0 0.5827000537 -0.0590420366 0.3664060011 0 0.1271923898 -1.186680793 -0.6763207469 0 1.33545924 0.8782275093 -0.7060314936 0 -0.6204197551 -2.3626419518 -0.2393499321 0 2.2307038799 1.9480695794 -0.2819936606 0 0.2848613079 -3.5766799105 -0.2725876976 0 3.6705090304 1.5166701052 -0.4743254048 0 -1.8235485345 1.4098383163 -0.789825824 0 -1.026897008 -2.18921168 0.7605663689 0 -1.4519590705 -2.4414236616 -0.9390820789 0 1.9722242986 2.7997816476 -0.9131702038 0 2.0257973645 2.2101900556 0.7591422259 0 -0.2884583442 -4.4704154164 -0.0093360532 0 0.70262595 -3.7138012747 -1.2721559039 0 1.1040375706 -3.4641253236 0.4397157482 0 4.3409628417 2.3442862106 -0.2246113532 0 3.9041562095 0.6702826957 0.1734858905 0 3.8460993928 1.2265800208 -1.5123282945 0 -2.4167268329 2.3166891185 -0.7017979197 0 -0.9959435466 1.5591027578 -1.4789612743