Gaussian 16 GINC-HAMILTON38 ALCAMI Optimization Chlormephos CONF132 octanol 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 scrf=(smd,Solvent=n-Octanol) opt freq 222.60906099999994 0 1 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-2.989,.1275,-1.3091;-1.1266,1.0848,.8427;1.4519,-.5974,1.904;.5537,-.0395,.2998;.0463,-1.1388,-.7339;1.3595,.8413,-.7566;-.6112,-2.3413,-.2777;2.2445,1.899,-.3304;.3523,-3.5004,-.2699;3.6797,1.4466,-.4165;-1.892,1.4238,-.7575;-1.0524,-2.1886,.7103;-1.4278,-2.5122,-.9767;2.0507,2.7345,-1.0021;1.9968,2.2269,.6819;-.1843,-4.4089,.0063;.7918,-3.6597,-1.255;1.1558,-3.353,.4514;4.3353,2.2794,-.159;3.8843,.631,.2766;3.9348,1.1199,-1.425;-2.4842,2.3283,-.6376;-1.1461,1.5985,-1.529; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489012/Gau-2616139.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489012/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 octanol 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 1.7855 2.0934 1.806 1.9213 1.592 1.594 1.4445 1.4436 1.5073 1.0927 1.0883 1.5073 1.0894 1.0926 1.0907 1.0904 1.0897 1.0907 1.0897 1.0904 1.0878 1.0872 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 23 102.193 108.3385 106.4617 106.3114 119.3831 118.5218 96.4516 120.9903 121.2738 110.5363 110.6671 105.6273 111.1536 111.2379 107.4421 110.3026 105.7181 110.7605 111.3682 111.0304 107.5062 109.1045 111.4297 111.7675 107.7792 107.9251 108.6938 109.2505 111.5407 111.439 107.9626 107.8513 108.6665 113.4407 107.654 108.6016 106.8059 111.6006 108.552 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 -176.4501 -46.8865 55.1509 86.1069 -155.4524 -36.9596 -79.764 43.117 171.08 81.321 -40.8291 -169.3961 -100.2746 23.3101 139.2972 102.4756 -137.0133 -20.8536 -175.8474 -56.9596 64.8757 60.8493 179.737 -58.4277 -58.8336 60.0542 -178.1105 176.0286 -64.694 56.9523 58.9687 178.2461 -60.1076 -60.7994 58.478 -179.8757 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 1161.7585829678 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= 2.78D-05 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Berny optimization. local minimum Step number 41 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00260 0.00357 0.00519 0.00597 0.01077 0.01206 0.02586 0.05272 0.05577 0.05748 0.05789 0.05849 0.05944 0.06017 0.06311 0.08966 0.09940 0.11020 0.11435 0.11891 0.13046 0.13502 0.14170 0.14178 0.15308 0.15624 0.15885 0.15972 0.16047 0.16248 0.16577 0.16738 0.17450 0.20151 0.21014 0.22062 0.23588 0.24053 0.24355 0.25401 0.27849 0.28951 0.32082 0.33157 0.34548 0.34587 0.34683 0.34773 0.34783 0.34842 0.34989 0.35072 0.35186 0.35374 0.35463 0.35610 0.36375 0.39243 0.40516 0.46479 0.51158 0.54489 -5.27815680e-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 3.45092 4.04239 3.44169 3.67975 3.03075 3.03623 2.77107 2.77160 2.85234 2.06411 2.06482 2.85287 2.06610 2.06310 2.06718 2.06396 2.06516 2.06707 2.06509 2.06497 2.05539 2.05451 1.76286 1.91942 1.86452 1.84048 2.06738 2.06717 1.67735 2.12745 2.12050 1.86988 1.88901 1.89386 1.95247 1.94975 1.90673 1.87109 1.90046 1.88378 1.94841 1.95491 1.90320 1.90331 1.93534 1.93406 1.89478 1.89269 1.90276 1.90417 1.93401 1.93811 1.89218 1.89304 1.90133 2.00605 1.85982 1.86878 1.86486 1.93547 1.92751 3.09414 -0.92434 0.84668 1.52794 -2.69601 -0.59450 -1.25942 0.91767 3.13537 1.34280 -0.81367 -3.03152 3.10016 -1.07478 0.99245 -2.93304 -0.82253 1.24121 3.13494 -1.06276 1.05282 1.06743 -3.13027 -1.01469 -1.07637 1.00911 3.12470 -3.11577 -1.03377 1.08183 1.08751 -3.11368 -0.99807 -1.05249 1.02951 -3.13807 -0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 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 0.00001 -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 -0.00001 -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 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 0.00001 0.00001 0.00002 0.00014 0.00014 0.00014 -0.00005 -0.00005 -0.00005 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00003 -0.00006 -0.00005 -0.00000 -0.00001 -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 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00006 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00003 0.00002 0.00001 -0.00003 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00003 -0.00009 -0.00006 -0.00008 0.00008 0.00010 0.00007 0.00010 0.00012 0.00013 0.00013 0.00014 0.00013 -0.00006 -0.00011 -0.00009 0.00008 0.00009 0.00012 0.00004 0.00005 0.00005 0.00007 0.00009 0.00009 0.00007 0.00009 0.00008 -0.00007 -0.00009 -0.00008 -0.00009 -0.00011 -0.00010 -0.00009 -0.00011 -0.00010 0.00001 0.00003 -0.00007 -0.00005 -0.00000 -0.00001 -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 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00006 0.00001 -0.00000 -0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00003 0.00001 0.00001 -0.00003 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00003 -0.00012 -0.00009 -0.00011 0.00008 0.00010 0.00007 0.00015 0.00017 0.00018 0.00014 0.00015 0.00014 0.00008 0.00004 0.00005 0.00003 0.00004 0.00007 0.00003 0.00005 0.00004 0.00006 0.00008 0.00008 0.00006 0.00008 0.00008 -0.00009 -0.00010 -0.00010 -0.00011 -0.00013 -0.00012 -0.00011 -0.00012 -0.00011 3.45093 4.04241 3.44162 3.67970 3.03074 3.03621 2.77106 2.77159 2.85235 2.06411 2.06482 2.85288 2.06610 2.06310 2.06718 2.06396 2.06517 2.06707 2.06509 2.06497 2.05539 2.05452 1.76284 1.91943 1.86454 1.84045 2.06740 2.06717 1.67734 2.12751 2.12051 1.86988 1.88900 1.89388 1.95244 1.94977 1.90674 1.87106 1.90049 1.88379 1.94843 1.95489 1.90320 1.90331 1.93536 1.93405 1.89478 1.89268 1.90275 1.90417 1.93399 1.93812 1.89217 1.89304 1.90134 2.00603 1.85985 1.86879 1.86485 1.93549 1.92748 3.09402 -0.92443 0.84657 1.52803 -2.69591 -0.59443 -1.25927 0.91785 3.13555 1.34294 -0.81352 -3.03138 3.10024 -1.07475 0.99250 -2.93301 -0.82249 1.24128 3.13497 -1.06272 1.05286 1.06750 -3.13019 -1.01461 -1.07630 1.00919 3.12477 -3.11586 -1.03388 1.08174 1.08740 -3.11380 -0.99819 -1.05260 1.02939 -3.13818 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.000718 0.000170 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.007766e-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 1.8262 2.1391 1.8213 1.9472 1.6038 1.6067 1.4664 1.4667 1.5094 1.0923 1.0927 1.5097 1.0933 1.0917 1.0939 1.0922 1.0928 1.0938 1.0928 1.0927 1.0877 1.0872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 101.0045 109.9748 106.8294 105.4516 118.4523 118.4402 96.1053 121.8938 121.4958 107.1361 108.2323 108.5103 111.8682 111.7124 109.2478 107.2053 108.8881 107.9326 111.6359 112.0084 109.0452 109.0515 110.8868 110.8138 108.5628 108.443 109.0201 109.1007 110.8105 111.0453 108.4137 108.4632 108.9382 114.9381 106.56 107.0734 106.8488 110.8944 110.4381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 5 5 5 12 12 12 13 13 13 6 6 6 14 14 14 15 15 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 4 4 11 11 11 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 5 6 1 22 23 7 7 7 8 8 8 9 12 13 10 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 177.281 -52.961 48.5111 87.5448 -154.4699 -34.0621 -72.1594 52.5788 179.6435 76.937 -46.62 -173.6935 177.6259 -61.5806 56.8633 -168.0508 -47.1273 71.1162 179.6191 -60.8917 60.3222 61.1595 -179.3514 -58.1374 -61.6712 57.8179 179.0319 -178.5206 -59.2308 61.9845 62.3097 -178.4005 -57.1851 -60.3034 58.9864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0257514599 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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:-2.989,.1275,-1.3091;-1.1266,1.0848,.8427;1.4519,-.5974,1.904;.5537,-.0395,.2998;.0463,-1.1388,-.7339;1.3594,.8413,-.7566;-.6113,-2.3413,-.2777;2.2445,1.899,-.3304;.3523,-3.5004,-.2699;3.6797,1.4466,-.4165;-1.892,1.4238,-.7575;-1.0524,-2.1886,.7103;-1.4278,-2.5122,-.9767;2.0507,2.7345,-1.0021;1.9968,2.2269,.6819;-.1843,-4.4089,.0063;.7918,-3.6597,-1.255;1.1558,-3.353,.4514;4.3353,2.2794,-.159;3.8844,.631,.2766;3.9348,1.1199,-1.425;-2.4842,2.3283,-.6376;-1.1461,1.5985,-1.529; 0.000000 3.002486 0.000000 5.529059 3.256477 0.000000 3.894499 2.093401 1.921300 0.000000 3.338716 2.967447 3.037684 1.592034 0.000000 4.441118 2.966061 3.026037 1.593996 2.376065 0.000000 3.579432 3.641319 3.472443 2.643701 1.444458 3.773835 0.000000 5.611182 3.661077 3.442791 2.648339 3.771422 1.443550 5.112609 0.000000 5.040397 4.944559 3.789739 3.513215 2.426088 4.483398 1.507286 5.721669 0.000000 6.856240 4.981665 3.811244 3.534568 4.470694 2.421916 5.725385 1.507284 5.963682 0.000000 1.785494 1.805962 4.727627 3.039867 3.213168 3.303222 4.005843 4.185548 5.433440 5.582167 0.000000 3.632106 3.276875 3.198190 2.714175 2.096362 4.141090 1.092749 5.353610 2.157493 6.072643 3.988565 0.000000 3.084775 4.042167 4.500806 3.416128 2.029241 4.366072 1.088312 5.775990 2.155173 6.486300 3.969339 1.758256 0.000000 5.682385 4.027449 4.461561 3.410440 4.369519 2.030430 5.777131 1.089388 6.503438 2.157601 4.162072 6.066188 6.295129 0.000000 5.764509 3.329553 3.125213 2.713868 4.139733 2.096574 5.347124 1.092562 6.034233 2.155817 4.223708 5.366097 6.077643 1.759692 0.000000 5.493206 5.636308 4.561361 4.441006 3.360743 5.525347 2.130217 6.767765 1.090747 7.028265 6.125371 2.485749 2.471842 7.552556 7.017676 0.000000 5.351685 5.530912 4.448897 3.947151 2.679994 4.563933 2.159117 5.819363 1.090380 5.926016 5.769986 3.070444 2.514127 6.521925 6.313173 1.762095 0.000000 5.691444 5.005672 3.129118 3.371195 2.745679 4.369515 2.162792 5.420385 1.089732 5.491785 5.793857 2.509831 3.069406 6.322331 5.647670 1.763208 1.771474 0.000000 7.719989 5.680036 4.565693 4.459571 5.514557 3.358710 6.770025 2.132017 7.020084 1.090675 6.314222 7.053046 7.539258 2.477353 2.485665 8.073856 7.002155 6.496571 0.000000 7.071829 5.063211 3.173985 3.397525 4.345640 2.736221 5.417820 2.159976 5.462816 1.089709 5.921508 5.701746 6.298354 3.069543 2.504803 6.482912 5.506377 4.831997 1.763549 0.000000 6.995458 5.546264 4.493944 3.968653 4.549684 2.675180 5.827710 2.159222 5.959404 1.090369 5.872733 6.354278 6.492251 2.517076 3.069268 7.041494 5.722885 5.590158 1.762837 1.771143 0.000000 2.355699 2.362369 5.523803 3.964155 4.293458 4.123041 5.044130 4.758098 6.492683 6.230597 1.087791 4.926380 4.966062 4.567680 4.672365 7.148041 6.853511 6.834734 6.836480 6.653990 6.579053 0.000000 2.368210 2.426753 4.832872 2.986104 3.089778 2.729059 4.168201 3.608739 5.461591 4.954695 1.087202 4.400557 4.157175 3.433345 3.893686 6.274635 5.610671 5.808458 5.690880 5.431546 5.104416 1.765744 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:3.2187,-.6811,-.4497;.7843,-1.0997,1.2571;-1.6969,1.0012,1.4414;-.539,.1195,.1872;.3518,.9934,-.8014;-1.1942,-.8061,-.933;1.0524,2.1658,-.3313;-2.2993,-1.6834,-.6281;.2939,3.4165,-.6953;-3.5924,-1.0869,-1.1223;1.8457,-1.7506,-.051;1.2223,2.1073,.7465;2.026,2.1399,-.8169;-2.0776,-2.6234,-1.132;-2.3466,-1.8884,.444;.8776,4.2879,-.3959;.1258,3.4817,-1.7707;-.669,3.4672,-.1876;-4.4045,-1.7935,-.9469;-3.8325,-.1621,-.5983;-3.5532,-.8816,-2.1924;2.2546,-2.6902,.314;1.2843,-1.948,-.9609; 0.7657881 0.4849422 0.3816403 -101.55206 -88.87183 -88.81721 -77.19681 -19.16730 -19.16720 -10.26328 -10.23336 -10.23166 -10.15871 -10.15776 -9.46717 -7.95953 -7.90611 -7.23174 -7.22194 -7.22163 -6.68039 -5.92314 -5.91927 -5.91360 -5.87027 -5.86290 -5.86251 -4.84230 -4.84208 -4.84053 -1.09972 -1.05577 -0.88022 -0.80853 -0.77186 -0.76033 -0.74155 -0.66336 -0.64985 -0.62838 -0.56870 -0.53566 -0.50270 -0.49877 -0.47732 -0.46320 -0.45365 -0.44787 -0.43036 -0.41952 -0.40676 -0.39164 -0.37891 -0.37813 -0.37786 -0.34468 -0.34311 -0.32589 -0.31866 -0.31524 -0.30484 -0.28537 -0.25746 -0.25521 -0.02047 -0.01243 0.00538 0.00996 0.01813 0.02245 0.02311 0.03044 0.03617 0.03845 0.04299 0.04376 0.06018 0.06164 0.06894 0.07045 0.07612 0.07898 0.08245 0.08428 0.08857 0.09439 0.09887 0.10198 0.10495 0.11018 0.11398 0.11554 0.12261 0.12512 0.12866 0.13483 0.14046 0.14943 0.15600 0.15980 0.16388 0.16555 0.17527 0.17704 0.18096 0.18823 0.19157 0.20234 0.20608 0.20869 0.21293 0.22114 0.22709 0.23033 0.23750 0.23881 0.24836 0.25696 0.26278 0.26701 0.27913 0.28021 0.28853 0.30824 0.31080 0.31385 0.32432 0.32861 0.33405 0.33823 0.34461 0.34913 0.35644 0.36158 0.36716 0.38197 0.38997 0.39647 0.42607 0.43287 0.43547 0.44008 0.45367 0.47314 0.47470 0.48295 0.48908 0.50074 0.51412 0.52953 0.53799 0.55201 0.56871 0.57565 0.58319 0.60267 0.62157 0.63015 0.63214 0.65714 0.65967 0.67050 0.67350 0.67884 0.69074 0.69892 0.71332 0.71944 0.72367 0.72699 0.74679 0.75985 0.76440 0.76675 0.78011 0.80399 0.81824 0.82948 0.84145 0.85645 0.86778 0.88009 0.88693 0.89080 0.89184 0.90337 0.92839 0.94164 0.95495 0.96453 0.97679 0.99470 1.00951 1.01754 1.03582 1.04285 1.07578 1.10308 1.11498 1.12899 1.16929 1.18105 1.18987 1.21237 1.23737 1.24905 1.25871 1.28153 1.30177 1.33596 1.34650 1.38172 1.43670 1.45256 1.46976 1.47230 1.53526 1.54113 1.54362 1.55842 1.56199 1.56849 1.58551 1.59581 1.61197 1.62552 1.63808 1.65200 1.65891 1.66520 1.66924 1.68066 1.71480 1.72504 1.73105 1.74404 1.76067 1.77857 1.78164 1.80119 1.81598 1.82433 1.83545 1.84518 1.86773 1.87859 1.90410 1.92997 1.94428 1.97289 1.97894 2.00552 2.04609 2.05535 2.09823 2.10939 2.12278 2.15716 2.18505 2.19514 2.28971 2.29041 2.31077 2.31978 2.32597 2.35660 2.43310 2.46091 2.46375 2.47946 2.48427 2.49456 2.49913 2.50508 2.51908 2.58028 2.58321 2.58436 2.59345 2.61634 2.62072 2.64663 2.65673 2.66419 2.70370 2.71793 2.77195 2.78597 2.81649 2.85375 2.86872 2.87675 2.89722 2.91474 2.92789 2.99561 3.01018 3.08673 3.09129 3.12792 3.25541 3.28488 3.29610 3.31349 3.42693 3.68829 3.80751 3.81527 3.82353 3.82472 3.83391 3.83586 3.98623 4.01186 4.23912 4.24668 5.07647 5.08827 5.10065 5.10640 5.45142 5.52578 7.15428 7.92141 7.97045 9.75438 13.92448 13.98968 13.99616 17.33003 17.35851 17.38143 17.42846 17.43535 17.51077 23.74529 23.85304 23.86497 23.98033 23.98826 25.90017 26.03300 26.41387 49.87799 49.90721 163.27723 189.11026 189.16777 215.74581 1-A. 0.0809 -2.5309 -1.8954 3.1630 -97.5092 -82.0893 -104.1591 7.1857 4.7336 -0.5057 -2.9234 12.4966 -9.5732 7.1857 4.7336 -0.5057 -24.1238 -10.8667 -18.8607 17.5597 -16.6889 -11.2073 4.9022 -3.7625 -11.9623 -4.2580 -2305.3818 -1319.0490 -624.8557 79.6550 33.3745 18.7801 -1.0213 11.6243 -2.0302 -558.1872 -488.5231 -337.3754 -4.6508 12.2323 5.8192 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:-1.8853,-.3737,-2.2856;-1.1555,1.077,.3258;.7738,-.1526,2.7711;.5685,-.0821,.836;.4549,-1.4633,.0289;1.7695,.5289,-.0391;-.5213,-2.4953,.3927;2.4227,1.7891,.3303;-.3806,-3.6142,-.6106;3.2759,2.2101,-.8417;-1.065,1.0525,-1.4931;-.3019,-2.8301,1.409;-1.5199,-2.0526,.3671;1.6541,2.5328,.5573;3.0192,1.6083,1.2267;-1.0926,-4.407,-.3635;-.5922,-3.2595,-1.6216;.6278,-4.0346,-.5844;3.7997,3.1365,-.5886;4.0207,1.445,-1.0745;2.6633,2.3902,-1.7285;-1.5808,1.9425,-1.8464;-.0313,1.0538,-1.83; 0.000000 3.075141 0.000000 5.717520 3.348660 0.000000 3.981291 2.139138 1.947240 0.000000 3.467072 3.022360 3.056090 1.603803 0.000000 4.383929 2.998129 3.058300 1.606702 2.387844 0.000000 3.679013 3.628741 3.580799 2.684698 1.466387 3.818368 0.000000 5.484436 3.648275 3.527923 2.682319 3.813275 1.466666 5.198695 0.000000 3.945978 4.846038 4.974991 3.933018 2.394340 4.702577 1.509394 6.159389 0.000000 5.949720 4.720622 4.989580 3.924196 4.712810 2.395856 6.171216 1.509675 6.880828 0.000000 1.826150 1.821265 4.797568 3.062725 3.309927 3.228393 4.054416 4.003908 4.798396 4.539644 0.000000 4.710777 4.143360 3.190844 2.938955 2.084615 4.203647 1.092280 5.470236 2.167837 6.578052 4.907011 0.000000 3.160513 3.150993 3.827601 2.909341 2.088431 4.201108 1.092656 5.504867 2.166204 6.529338 3.648048 1.781529 0.000000 5.390458 3.172795 3.589944 2.845022 4.205557 2.093968 5.481008 1.093334 6.579451 2.166024 3.713353 5.771709 5.580026 0.000000 6.349666 4.303660 3.244692 3.002659 4.176768 2.080636 5.483622 1.091746 6.496761 2.169404 4.938284 5.546398 5.894464 1.779408 0.000000 4.537669 5.527474 5.604356 4.785665 3.348693 5.714875 2.133734 7.157473 1.093907 7.943498 5.575138 2.500686 2.501898 7.520189 7.457832 0.000000 3.231203 4.786909 5.551097 4.181238 2.654534 4.736408 2.155614 6.195721 1.092202 6.744404 4.339660 3.074641 2.504438 6.583617 6.697015 1.774889 0.000000 4.755248 5.489724 5.133298 4.200403 2.649053 4.735670 2.155183 6.162264 1.092837 6.787916 5.437809 2.507747 3.073529 6.744492 6.390725 1.774069 1.779096 0.000000 6.893491 5.443471 5.591272 4.778036 5.720788 3.350113 7.165966 2.134562 7.940166 1.093846 5.369061 7.510926 7.492553 2.506230 2.497963 8.993848 7.827115 7.841278 0.000000 6.297206 5.374799 5.280478 4.230787 4.731880 2.641809 6.189373 2.155363 6.721708 1.092800 5.117960 6.567278 6.708919 3.073543 2.514953 7.803661 6.611339 6.463606 1.773662 0.000000 5.351539 4.530718 5.502947 4.132428 4.776485 2.667812 6.205557 2.158243 6.823985 1.092736 3.968038 6.774038 6.452038 2.502707 3.077473 7.884880 6.521331 6.835940 1.774164 1.778594 0.000000 2.376988 2.376627 5.590617 3.989226 4.388650 4.060681 5.082304 4.559575 5.817556 4.966824 1.087666 5.916993 4.567646 4.073203 5.542167 6.538558 5.299793 6.495870 5.653151 5.676284 4.269334 0.000000 2.383829 2.431337 4.824274 2.959325 3.166679 2.593386 4.216251 3.351037 4.837277 3.640274 1.087202 5.064513 4.085675 3.275190 4.353847 5.753050 4.354601 5.280012 4.533774 4.140338 3.009502 1.786304 0.000000 C5H12ClO2PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:2.581,-1.7414,.0287;.153,-.7282,1.6207;-1.5088,2.1219,1.0473;-.6063,.6405,.1626;.6025,.9704,-.8384;-1.4447,-.2581,-.8723;1.7358,1.809,-.4348;-2.784,-.7574,-.5433;2.6949,1.8511,-1.5996;-3.1452,-1.7875,-1.5862;.8537,-2.0239,.5496;1.3546,2.8018,-.1856;2.196,1.3668,.452;-2.7637,-1.19,.4606;-3.4706,.0914,-.5516;3.5522,2.4765,-1.3338;3.057,.8497,-1.8422;2.2147,2.2799,-2.4827;-4.1528,-2.1625,-1.3849;-3.1339,-1.3477,-2.5865;-2.4507,-2.6308,-1.5617;.8508,-2.9457,1.1268;.2624,-2.1406,-.3552; 0.6732739 0.4885460 0.3859725 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= 2.45D-05 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 351 350 350 351 351 MxSgAt= 23 MxSgA2= 23. 1 3.18252568e-02 -9.95746631e-01 -7.45698506e-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 -0.008876445 -0.008085995 -0.006679577 -0.005554371 0.007122667 0.010571707 0.007857384 -0.005052665 0.012179604 -0.001503536 0.001276317 -0.002318553 0.002712675 0.001177826 -0.006503494 -0.001282319 -0.002846416 -0.007510727 -0.007005689 -0.009832173 0.002008749 0.006350101 0.010129700 0.001959009 0.002259182 -0.003423108 0.000402551 0.003838476 -0.000634074 0.000034320 0.003830259 0.009331314 -0.001488520 0.000453834 0.001660705 0.000493202 -0.000456972 0.001054257 -0.001494510 -0.001010935 0.000179905 -0.001521838 -0.001335375 -0.001120501 0.000575379 -0.001700762 -0.002000669 0.000753979 0.000420008 0.001026339 -0.002102904 0.000959123 0.001049680 0.000764722 0.001262207 0.002316992 0.000717561 -0.000541632 -0.001390865 0.000875358 -0.000892410 -0.000646208 -0.002059633 -0.001044897 0.000137917 0.000809388 0.001262094 -0.001430943 -0.000465773 0.012179604 0.004218014 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1946.45436669340 -1946.45436721209 -0.000000518683 -1946.45436721108 0.000000001002 -1946.45436722102 -0.000000009940 -1946.45436722145 -0.000000000425 -1946.45436722147 -0.000000000022 -1946.45436722148 -0.000000000013 -1946.45436722152 -0.000000000037 -1946.45436722 8 1.942212390116e+03 -6.902370687962e+03 1.869215833664e+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) PT51245.500S 2024-09-17T11:54:48.000 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 0.137777 0.367702 -0.183547 -0.329816 -0.053631 -0.079550 -0.300798 -0.271801 -0.479663 -0.444457 -0.743831 0.217473 0.201935 0.194109 0.217247 0.163767 0.162363 0.163329 0.163537 0.163391 0.161531 0.273119 0.299816 -0.00000 -101.55147 -88.87667 -88.82102 -77.20075 -19.16880 -19.16791 -10.26715 -10.23612 -10.23425 -10.16425 -10.16187 -9.46590 -7.96324 -7.90889 -7.23049 -7.22076 -7.22043 -6.68318 -5.92689 -5.92318 -5.91733 -5.87327 -5.86558 -5.86542 -4.84511 -4.84503 -4.84331 -1.09157 -1.04783 -0.87023 -0.80498 -0.77235 -0.76232 -0.73564 -0.65869 -0.64700 -0.62333 -0.57360 -0.53069 -0.51163 -0.48695 -0.48096 -0.47423 -0.44176 -0.43587 -0.42850 -0.41330 -0.40396 -0.38832 -0.38777 -0.38213 -0.36206 -0.35865 -0.35145 -0.32379 -0.31792 -0.31469 -0.30525 -0.28503 -0.25914 -0.25689 -0.02887 -0.02254 -0.00014 0.00618 0.01747 0.01941 0.02157 0.02806 0.03672 0.03951 0.04153 0.04346 0.05121 0.05716 0.06324 0.07030 0.07241 0.07677 0.08101 0.08581 0.08853 0.09264 0.09564 0.09895 0.10270 0.10467 0.10930 0.11819 0.11964 0.12535 0.13190 0.13653 0.14098 0.14276 0.14659 0.15074 0.15741 0.16521 0.17205 0.17618 0.18289 0.18561 0.19083 0.19596 0.19843 0.20495 0.20916 0.21775 0.22737 0.23512 0.23834 0.24360 0.24903 0.25167 0.26455 0.26789 0.28238 0.28414 0.28857 0.30229 0.31746 0.32215 0.32393 0.33212 0.33504 0.33828 0.34494 0.34861 0.35226 0.36510 0.37126 0.37726 0.38628 0.40245 0.40948 0.41579 0.43068 0.45313 0.45698 0.47281 0.47869 0.48632 0.49071 0.50814 0.52165 0.52429 0.54026 0.55116 0.56294 0.56422 0.57083 0.59430 0.62451 0.63643 0.64009 0.65067 0.65569 0.66375 0.66723 0.67450 0.67813 0.69048 0.70792 0.71324 0.71977 0.73097 0.73963 0.74855 0.75769 0.76037 0.77681 0.81152 0.82337 0.83026 0.84473 0.85432 0.85878 0.88005 0.88625 0.88815 0.89325 0.91396 0.92062 0.93415 0.94833 0.95112 0.96196 0.97787 1.00102 1.00355 1.03481 1.04397 1.06992 1.08695 1.09457 1.13683 1.16766 1.18707 1.20059 1.22003 1.24229 1.24947 1.25991 1.26731 1.27752 1.32688 1.33441 1.34754 1.46013 1.46334 1.49208 1.50579 1.53128 1.53690 1.54512 1.55555 1.55627 1.56682 1.57602 1.59908 1.61238 1.62888 1.63263 1.64000 1.64740 1.65281 1.65725 1.67752 1.68028 1.69969 1.71921 1.72327 1.74616 1.75328 1.76759 1.78062 1.79932 1.80475 1.83336 1.85266 1.85805 1.86322 1.86923 1.92545 1.93011 1.95975 2.01256 2.02365 2.03269 2.05926 2.08087 2.09491 2.10518 2.16473 2.17095 2.17762 2.25353 2.26548 2.30664 2.33396 2.33703 2.37027 2.42435 2.45800 2.46526 2.47108 2.47258 2.48365 2.49379 2.50935 2.52876 2.56225 2.56457 2.58400 2.58864 2.60713 2.62519 2.63179 2.64484 2.65215 2.68038 2.69079 2.79245 2.80286 2.81239 2.83779 2.86647 2.87218 2.90092 2.92174 2.92623 2.99215 2.99543 3.06826 3.07813 3.10684 3.22434 3.24922 3.27222 3.30718 3.44630 3.69546 3.80297 3.80903 3.81682 3.82056 3.82275 3.82417 3.98116 3.99593 4.21846 4.22798 5.04207 5.06012 5.10715 5.11758 5.41340 5.51210 7.14465 7.90041 7.95377 9.74934 13.90379 13.98229 13.98534 17.32825 17.34097 17.36292 17.41654 17.43202 17.49899 23.74246 23.84651 23.86688 23.96653 23.99144 25.89394 26.03711 26.40134 49.88106 49.89635 163.27178 189.08586 189.14762 215.73958 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 0.106691 0.405031 -0.161825 -0.357202 -0.044040 -0.077286 -0.231792 -0.252941 -0.560609 -0.475776 -0.750343 0.209440 0.201884 0.203423 0.213203 0.168914 0.166837 0.165439 0.169436 0.166672 0.157801 0.272085 0.304956 -0.00000 -1.95361893e-01 -1.35794365e+00 -4.94659770e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4966 -3.4515 -1.2573 3.7068 -90.8240 -92.8260 -102.5366 14.8149 3.1360 -4.7759 4.5715 2.5695 -7.1410 14.8149 3.1360 -4.7759 -23.2142 -31.1836 -15.7310 13.3363 0.3865 -19.8045 4.8833 -8.9210 -5.6290 -4.0533 -2056.6138 -1445.5454 -770.5470 112.3770 23.9126 52.2789 -43.2101 16.3129 -20.0207 -608.2154 -490.3600 -368.6829 -3.2873 11.0548 5.8902 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1946.4543672 2.159E-9 7.279E-6 0.1096488,10.393628,-10.5032769,5.6800648,-1.7043813,-4.0879501 C01 [X(C5H12Cl1O2P1S2)] 0.3129341 0.7998549 -1.1786305 0.000007282 0.000002287 -0.000007088 -0.000004634 0.000006195 -0.000025269 -0.000013625 0.000003504 -0.000019230 0.000004675 -0.000000363 0.000021117 -0.000004311 -0.000004854 0.000004289 -0.000002156 -0.000000453 -0.000004100 -0.000006123 0.000009386 -0.000005334 -0.000011451 -0.000004280 0.000012144 -0.000005911 -0.000002031 -0.000005618 0.000006544 -0.000003612 0.000002670 0.000005007 -0.000003441 0.000007711 -0.000006445 -0.000000669 -0.000003211 -0.000006504 0.000002593 -0.000004546 0.000001325 0.000000207 0.000004192 0.000001589 -0.000000628 0.000005817 -0.000004502 0.000003658 -0.000004423 0.000003354 -0.000000642 -0.000002426 -0.000001594 0.000000529 0.000003385 0.000004754 -0.000004559 0.000008405 0.000005008 -0.000006165 0.000014824 0.000008454 -0.000003158 0.000006542 0.000009902 0.000005152 -0.000006128 0.000009361 0.000001343 -0.000003723 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:-1.8853,-.3737,-2.2856;-1.1555,1.077,.3258;.7738,-.1526,2.7711;.5685,-.0821,.836;.4549,-1.4633,.0289;1.7695,.5289,-.0391;-.5213,-2.4953,.3927;2.4227,1.7891,.3303;-.3806,-3.6142,-.6106;3.2759,2.2101,-.8417;-1.065,1.0524,-1.4931;-.3019,-2.8301,1.409;-1.5199,-2.0526,.3671;1.6541,2.5328,.5573;3.0192,1.6083,1.2267;-1.0926,-4.407,-.3635;-.5922,-3.2595,-1.6216;.6278,-4.0346,-.5844;3.7997,3.1365,-.5886;4.0207,1.445,-1.0745;2.6633,2.3902,-1.7285;-1.5808,1.9424,-1.8464;-.0313,1.0538,-1.83; Gaussian 16 GINC-HAMILTON38 ALCAMI Optimization Chlormephos CONF132 octanol 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:-1.8853,-.3737,-2.2856;-1.1555,1.077,.3258;.7738,-.1526,2.7711;.5685,-.0821,.836;.4549,-1.4633,.0289;1.7695,.5289,-.0391;-.5213,-2.4953,.3927;2.4227,1.7891,.3303;-.3806,-3.6142,-.6106;3.2759,2.2101,-.8417;-1.065,1.0525,-1.4931;-.3019,-2.8301,1.409;-1.5199,-2.0526,.3671;1.6541,2.5328,.5573;3.0192,1.6083,1.2267;-1.0926,-4.407,-.3635;-.5922,-3.2595,-1.6216;.6278,-4.0346,-.5844;3.7997,3.1365,-.5886;4.0207,1.445,-1.0745;2.6633,2.3902,-1.7285;-1.5808,1.9425,-1.8464;-.0313,1.0538,-1.83; Optimization Chlormephos CONF132 octanol 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 1.8262 2.1391 1.8213 1.9472 1.6038 1.6067 1.4664 1.4667 1.5094 1.0923 1.0927 1.5097 1.0933 1.0917 1.0939 1.0922 1.0928 1.0938 1.0928 1.0927 1.0877 1.0872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 23 101.0045 109.9748 106.8294 105.4516 118.4523 118.4402 96.1053 121.8938 121.4958 107.1361 108.2323 108.5103 111.8682 111.7124 109.2478 107.2053 108.8881 107.9326 111.6359 112.0084 109.0452 109.0515 110.8868 110.8138 108.5628 108.443 109.0201 109.1007 110.8105 111.0453 108.4137 108.4632 108.9382 114.9381 106.56 107.0734 106.8488 110.8944 110.4381 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 5 5 5 12 12 12 13 13 13 6 6 6 14 14 14 15 15 15 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 11 11 11 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 5 6 1 22 23 7 7 7 8 8 8 9 12 13 10 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 177.281 -52.961 48.5111 87.5448 -154.4699 -34.0621 -72.1594 52.5788 179.6435 76.937 -46.62 -173.6935 177.6259 -61.5806 56.8633 -168.0508 -47.1273 71.1162 179.6191 -60.8917 60.3222 61.1595 -179.3514 -58.1374 -61.6712 57.8179 179.0319 -178.5206 -59.2308 61.9845 62.3097 -178.4005 -57.1851 -60.3034 58.9864 -179.7983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00188 0.00244 0.00288 0.00295 0.00470 0.00805 0.00968 0.01726 0.04307 0.04317 0.04433 0.04442 0.04549 0.04586 0.06245 0.06294 0.06840 0.09166 0.09251 0.09446 0.09752 0.10617 0.10783 0.11357 0.12185 0.12257 0.12430 0.12456 0.13174 0.13212 0.13573 0.13704 0.13811 0.15154 0.15700 0.16531 0.16574 0.19347 0.19970 0.21223 0.22884 0.23795 0.23838 0.26182 0.26650 0.28148 0.31458 0.31692 0.32189 0.33176 0.33210 0.33523 0.33538 0.33570 0.33655 0.34151 0.34251 0.34469 0.34700 0.34806 0.35126 0.35639 0.39152 Angle between quadratic step and forces= 69.24 degrees. 1 2 0.00023578 0.00000003 0.00000002 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 3.45092 4.04239 3.44169 3.67975 3.03075 3.03623 2.77107 2.77160 2.85234 2.06411 2.06482 2.85287 2.06610 2.06310 2.06718 2.06396 2.06516 2.06707 2.06509 2.06497 2.05539 2.05451 1.76286 1.91942 1.86452 1.84048 2.06738 2.06717 1.67735 2.12745 2.12050 1.86988 1.88901 1.89386 1.95247 1.94975 1.90673 1.87109 1.90046 1.88378 1.94841 1.95491 1.90320 1.90331 1.93534 1.93406 1.89478 1.89269 1.90276 1.90417 1.93401 1.93811 1.89218 1.89304 1.90133 2.00605 1.85982 1.86878 1.86486 1.93547 1.92751 3.09414 -0.92434 0.84668 1.52794 -2.69601 -0.59450 -1.25942 0.91767 3.13537 1.34280 -0.81367 -3.03152 3.10016 -1.07478 0.99245 -2.93304 -0.82253 1.24121 3.13494 -1.06276 1.05282 1.06743 -3.13027 -1.01469 -1.07637 1.00911 3.12470 -3.11577 -1.03377 1.08183 1.08751 -3.11368 -0.99807 -1.05249 1.02951 -3.13807 -0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00011 -0.00009 -0.00000 0.00000 -0.00004 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00008 0.00001 0.00004 -0.00003 0.00010 0.00000 -0.00002 -0.00000 0.00003 -0.00005 0.00003 0.00001 -0.00005 0.00003 0.00003 0.00004 -0.00006 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00005 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00003 -0.00026 -0.00021 -0.00027 0.00004 0.00006 0.00003 0.00013 0.00019 0.00022 0.00010 0.00012 0.00010 -0.00013 -0.00020 -0.00018 -0.00007 -0.00003 0.00001 0.00014 0.00017 0.00014 0.00018 0.00021 0.00019 0.00019 0.00022 0.00019 -0.00010 -0.00011 -0.00012 -0.00013 -0.00014 -0.00015 -0.00012 -0.00014 -0.00014 0.00001 0.00004 -0.00011 -0.00009 -0.00000 0.00000 -0.00004 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00008 0.00001 0.00004 -0.00003 0.00010 0.00000 -0.00002 -0.00000 0.00003 -0.00005 0.00003 0.00001 -0.00005 0.00003 0.00003 0.00004 -0.00006 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00005 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00003 -0.00026 -0.00021 -0.00027 0.00004 0.00006 0.00003 0.00013 0.00019 0.00022 0.00010 0.00012 0.00010 -0.00013 -0.00020 -0.00018 -0.00007 -0.00003 0.00001 0.00014 0.00017 0.00014 0.00018 0.00021 0.00019 0.00019 0.00022 0.00019 -0.00010 -0.00011 -0.00012 -0.00013 -0.00014 -0.00015 -0.00012 -0.00014 -0.00014 3.45093 4.04243 3.44158 3.67966 3.03075 3.03623 2.77103 2.77158 2.85236 2.06411 2.06482 2.85289 2.06610 2.06311 2.06718 2.06396 2.06517 2.06707 2.06509 2.06497 2.05540 2.05452 1.76283 1.91944 1.86455 1.84040 2.06740 2.06721 1.67732 2.12754 2.12051 1.86986 1.88901 1.89390 1.95242 1.94978 1.90674 1.87104 1.90049 1.88381 1.94845 1.95486 1.90321 1.90332 1.93536 1.93403 1.89479 1.89270 1.90275 1.90419 1.93396 1.93811 1.89218 1.89304 1.90135 2.00604 1.85985 1.86878 1.86486 1.93549 1.92748 3.09388 -0.92455 0.84641 1.52798 -2.69595 -0.59446 -1.25929 0.91786 3.13559 1.34291 -0.81355 -3.03142 3.10002 -1.07499 0.99227 -2.93311 -0.82256 1.24122 3.13509 -1.06259 1.05297 1.06762 -3.13006 -1.01450 -1.07618 1.00933 3.12489 -3.11587 -1.03388 1.08172 1.08738 -3.11382 -0.99821 -1.05261 1.02937 -3.13821 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.000664 0.000236 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.192205e-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 1.8262 2.1391 1.8213 1.9472 1.6038 1.6067 1.4664 1.4667 1.5094 1.0923 1.0927 1.5097 1.0933 1.0917 1.0939 1.0922 1.0928 1.0938 1.0928 1.0927 1.0877 1.0872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 101.0045 109.9748 106.8294 105.4516 118.4523 118.4402 96.1053 121.8938 121.4958 107.1361 108.2323 108.5103 111.8682 111.7124 109.2478 107.2053 108.8881 107.9326 111.6359 112.0084 109.0452 109.0515 110.8868 110.8138 108.5628 108.443 109.0201 109.1007 110.8105 111.0453 108.4137 108.4632 108.9382 114.9381 106.56 107.0734 106.8488 110.8944 110.4381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 5 5 5 12 12 12 13 13 13 6 6 6 14 14 14 15 15 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 4 4 11 11 11 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 5 6 1 22 23 7 7 7 8 8 8 9 12 13 10 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 177.281 -52.961 48.5111 87.5448 -154.4699 -34.0621 -72.1594 52.5788 179.6435 76.937 -46.62 -173.6935 177.6259 -61.5806 56.8633 -168.0508 -47.1273 71.1162 179.6191 -60.8917 60.3222 61.1595 -179.3514 -58.1374 -61.6712 57.8179 179.0319 -178.5206 -59.2308 61.9845 62.3097 -178.4005 -57.1851 -60.3034 58.9864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 357 A 346 A 346 551 357 61 61 1144.5164137097 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 -0.0249512761 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.075141 0.000000 5.717520 3.348660 0.000000 3.981291 2.139138 1.947240 0.000000 3.467072 3.022360 3.056090 1.603803 0.000000 4.383929 2.998129 3.058300 1.606702 2.387844 0.000000 3.679013 3.628741 3.580799 2.684698 1.466387 3.818368 0.000000 5.484436 3.648275 3.527923 2.682319 3.813275 1.466666 5.198695 0.000000 3.945978 4.846038 4.974991 3.933018 2.394340 4.702577 1.509394 6.159389 0.000000 5.949720 4.720622 4.989580 3.924196 4.712810 2.395856 6.171216 1.509675 6.880828 0.000000 1.826150 1.821265 4.797568 3.062725 3.309927 3.228393 4.054416 4.003908 4.798396 4.539644 0.000000 4.710777 4.143360 3.190844 2.938955 2.084615 4.203647 1.092280 5.470236 2.167837 6.578052 4.907011 0.000000 3.160513 3.150993 3.827601 2.909341 2.088431 4.201108 1.092656 5.504867 2.166204 6.529338 3.648048 1.781529 0.000000 5.390458 3.172795 3.589944 2.845022 4.205557 2.093968 5.481008 1.093334 6.579451 2.166024 3.713353 5.771709 5.580026 0.000000 6.349666 4.303660 3.244692 3.002659 4.176768 2.080636 5.483622 1.091746 6.496761 2.169404 4.938284 5.546398 5.894464 1.779408 0.000000 4.537669 5.527474 5.604356 4.785665 3.348693 5.714875 2.133734 7.157473 1.093907 7.943498 5.575138 2.500686 2.501898 7.520189 7.457832 0.000000 3.231203 4.786909 5.551097 4.181238 2.654534 4.736408 2.155614 6.195721 1.092202 6.744404 4.339660 3.074641 2.504438 6.583617 6.697015 1.774889 0.000000 4.755248 5.489724 5.133298 4.200403 2.649053 4.735670 2.155183 6.162264 1.092837 6.787916 5.437809 2.507747 3.073529 6.744492 6.390725 1.774069 1.779096 0.000000 6.893491 5.443471 5.591272 4.778036 5.720788 3.350113 7.165966 2.134562 7.940166 1.093846 5.369061 7.510926 7.492553 2.506230 2.497963 8.993848 7.827115 7.841278 0.000000 6.297206 5.374799 5.280478 4.230787 4.731880 2.641809 6.189373 2.155363 6.721708 1.092800 5.117960 6.567278 6.708919 3.073543 2.514953 7.803661 6.611339 6.463606 1.773662 0.000000 5.351539 4.530718 5.502947 4.132428 4.776485 2.667812 6.205557 2.158243 6.823985 1.092736 3.968038 6.774038 6.452038 2.502707 3.077473 7.884880 6.521331 6.835940 1.774164 1.778594 0.000000 2.376988 2.376627 5.590617 3.989226 4.388650 4.060681 5.082304 4.559575 5.817556 4.966824 1.087666 5.916993 4.567646 4.073203 5.542167 6.538558 5.299793 6.495870 5.653151 5.676284 4.269334 0.000000 2.383829 2.431337 4.824274 2.959325 3.166679 2.593386 4.216251 3.351037 4.837277 3.640274 1.087202 5.064513 4.085675 3.275190 4.353847 5.753050 4.354601 5.280012 4.533774 4.140338 3.009502 1.786304 0.000000 C5H12ClO2PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:2.581,-1.7414,.0287;.153,-.7282,1.6207;-1.5088,2.1219,1.0473;-.6063,.6405,.1626;.6025,.9704,-.8384;-1.4447,-.2581,-.8723;1.7358,1.809,-.4348;-2.784,-.7574,-.5433;2.6949,1.8511,-1.5996;-3.1452,-1.7875,-1.5862;.8537,-2.0239,.5496;1.3546,2.8018,-.1856;2.196,1.3668,.452;-2.7637,-1.19,.4606;-3.4706,.0914,-.5516;3.5522,2.4765,-1.3338;3.057,.8497,-1.8422;2.2147,2.2799,-2.4827;-4.1528,-2.1625,-1.3849;-3.1339,-1.3477,-2.5865;-2.4507,-2.6308,-1.5617;.8508,-2.9457,1.1268;.2624,-2.1406,-.3552; 0.6732739 0.4885460 0.3859725 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= 2.45D-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= 350 349 349 350 350 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1946.45436722146 -1946.45436722 1 1.942212389597e+03 -6.902370687815e+03 1.869215834036e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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= 850000000 NMat= 69 IRICut= 172 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.41D-14 1.39D-09 XBig12= 1.36D+02 3.04D+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= 2.25D+01 7.01D-01. 69 vectors produced by pass 2 Test12= 2.41D-14 1.39D-09 XBig12= 3.05D-01 7.50D-02. 69 vectors produced by pass 3 Test12= 2.41D-14 1.39D-09 XBig12= 1.92D-03 5.52D-03. 69 vectors produced by pass 4 Test12= 2.41D-14 1.39D-09 XBig12= 7.95D-06 2.76D-04. 52 vectors produced by pass 5 Test12= 2.41D-14 1.39D-09 XBig12= 1.19D-08 1.20D-05. 18 vectors produced by pass 6 Test12= 2.41D-14 1.39D-09 XBig12= 1.69D-11 5.36D-07. 3 vectors produced by pass 7 Test12= 2.41D-14 1.39D-09 XBig12= 2.34D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 418 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.834 -19.864 203.528 -10.126 6.890 167.155 218.222 -29.324 227.931 -14.617 11.027 195.213 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9768.100S 2024-09-17T12:15:42.000 -101.55147 -88.87667 -88.82102 -77.20075 -19.16880 -19.16791 -10.26715 -10.23612 -10.23425 -10.16425 -10.16187 -9.46590 -7.96324 -7.90889 -7.23049 -7.22076 -7.22043 -6.68318 -5.92689 -5.92318 -5.91733 -5.87327 -5.86558 -5.86542 -4.84511 -4.84503 -4.84331 -1.09157 -1.04783 -0.87023 -0.80498 -0.77235 -0.76232 -0.73564 -0.65869 -0.64700 -0.62333 -0.57360 -0.53069 -0.51163 -0.48695 -0.48096 -0.47423 -0.44176 -0.43587 -0.42850 -0.41330 -0.40396 -0.38832 -0.38777 -0.38213 -0.36206 -0.35865 -0.35145 -0.32379 -0.31792 -0.31469 -0.30525 -0.28503 -0.25914 -0.25689 -0.02887 -0.02254 -0.00014 0.00618 0.01747 0.01941 0.02157 0.02806 0.03672 0.03951 0.04153 0.04346 0.05121 0.05716 0.06324 0.07030 0.07241 0.07677 0.08101 0.08581 0.08853 0.09264 0.09564 0.09895 0.10270 0.10467 0.10930 0.11819 0.11964 0.12535 0.13190 0.13653 0.14098 0.14276 0.14659 0.15074 0.15741 0.16521 0.17205 0.17618 0.18289 0.18561 0.19083 0.19596 0.19843 0.20495 0.20916 0.21775 0.22737 0.23512 0.23834 0.24360 0.24903 0.25167 0.26455 0.26789 0.28238 0.28414 0.28857 0.30229 0.31746 0.32215 0.32393 0.33212 0.33504 0.33828 0.34494 0.34861 0.35226 0.36510 0.37126 0.37726 0.38628 0.40245 0.40948 0.41579 0.43068 0.45313 0.45698 0.47281 0.47869 0.48632 0.49071 0.50814 0.52165 0.52429 0.54026 0.55116 0.56294 0.56422 0.57083 0.59430 0.62451 0.63643 0.64009 0.65067 0.65569 0.66375 0.66723 0.67450 0.67813 0.69048 0.70792 0.71324 0.71977 0.73097 0.73963 0.74855 0.75769 0.76037 0.77681 0.81152 0.82337 0.83026 0.84473 0.85432 0.85878 0.88005 0.88625 0.88815 0.89325 0.91396 0.92062 0.93415 0.94833 0.95112 0.96196 0.97787 1.00102 1.00355 1.03481 1.04397 1.06992 1.08695 1.09457 1.13683 1.16766 1.18707 1.20059 1.22003 1.24229 1.24947 1.25991 1.26731 1.27752 1.32688 1.33441 1.34754 1.46013 1.46334 1.49208 1.50579 1.53128 1.53690 1.54512 1.55555 1.55627 1.56682 1.57602 1.59908 1.61238 1.62888 1.63263 1.64000 1.64740 1.65281 1.65725 1.67752 1.68028 1.69969 1.71921 1.72327 1.74616 1.75328 1.76759 1.78062 1.79932 1.80475 1.83336 1.85266 1.85805 1.86322 1.86923 1.92545 1.93011 1.95975 2.01256 2.02365 2.03269 2.05926 2.08087 2.09491 2.10518 2.16473 2.17095 2.17762 2.25353 2.26548 2.30664 2.33396 2.33703 2.37027 2.42435 2.45800 2.46526 2.47108 2.47258 2.48365 2.49379 2.50935 2.52876 2.56225 2.56457 2.58400 2.58864 2.60713 2.62519 2.63179 2.64484 2.65215 2.68038 2.69079 2.79245 2.80286 2.81239 2.83779 2.86647 2.87218 2.90092 2.92174 2.92623 2.99215 2.99543 3.06826 3.07813 3.10684 3.22434 3.24922 3.27222 3.30718 3.44630 3.69546 3.80297 3.80903 3.81682 3.82056 3.82275 3.82417 3.98116 3.99593 4.21846 4.22798 5.04207 5.06012 5.10715 5.11758 5.41340 5.51210 7.14465 7.90041 7.95377 9.74934 13.90379 13.98229 13.98534 17.32825 17.34097 17.36292 17.41654 17.43202 17.49899 23.74246 23.84651 23.86688 23.96653 23.99144 25.89394 26.03711 26.40134 49.88106 49.89635 163.27178 189.08586 189.14762 215.73958 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 0.106691 0.405031 -0.161825 -0.357202 -0.044040 -0.077286 -0.231792 -0.252941 -0.560609 -0.475776 -0.750343 0.209440 0.201884 0.203423 0.213203 0.168914 0.166837 0.165439 0.169436 0.166672 0.157801 0.272085 0.304956 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 0.106691 0.405031 -0.161825 -0.357202 -0.044040 -0.077286 0.179532 0.163686 -0.059419 0.018133 -0.173302 0.00000 -1.95361894e-01 -1.35794368e+00 -4.94659531e-01 2.04833520e+02 -1.98640324e+01 2.03527549e+02 -1.01263118e+01 6.88970284e+00 1.67154969e+02 -7.0953 0.0014 0.0015 0.0021 13.2644 16.0530 31.7164 36.7914 46.5923 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.5997 36.5054 46.3417 71.8977 77.3191 87.4521 94.1941 143.3522 148.6318 199.0933 225.9779 262.3176 275.7053 280.8585 302.8204 318.5325 359.7557 372.0325 465.7951 475.3532 620.9340 639.1817 682.8733 764.1176 802.3867 826.9944 829.9469 866.9102 939.3083 969.6005 1008.3701 1040.2721 1118.9923 1123.1208 1167.2539 1171.1973 1191.4544 1286.9748 1308.4798 1309.6546 1395.7083 1396.8108 1422.0440 1423.0879 1435.1176 1468.5276 1468.7988 1483.0240 1484.6039 1508.6823 1510.6291 3033.6119 3034.1890 3049.1992 3049.9936 3093.9114 3094.3225 3103.2131 3103.3727 3105.6620 3117.5215 3118.1676 3180.2064 4.7686 2.8130 3.1936 3.1857 4.7218 3.6910 2.5832 5.6325 4.2339 4.0399 2.5732 1.2586 3.2630 2.0273 4.8516 4.6830 5.6988 6.7993 6.4348 9.1393 11.4503 9.1458 7.4209 4.0947 4.9887 1.0917 1.0954 1.4711 8.9539 2.9957 2.3690 4.9402 2.0542 2.0527 1.5083 1.5203 1.0206 1.1131 1.0958 1.0941 1.2076 1.2064 1.3049 1.2986 1.0753 1.0372 1.0369 1.0570 1.0544 1.0851 1.0846 1.0349 1.0350 1.0577 1.0583 1.1073 1.1062 1.1013 1.1016 1.0556 1.1076 1.1071 1.1145 0.0028 0.0022 0.0040 0.0097 0.0166 0.0166 0.0135 0.0682 0.0551 0.0943 0.0774 0.0510 0.1461 0.0942 0.2621 0.2800 0.4346 0.5545 0.8226 1.2167 2.6011 2.2015 2.0389 1.4086 1.8924 0.4399 0.4445 0.6514 4.6546 1.6593 1.4193 3.1499 1.5155 1.5256 1.2108 1.2287 0.8536 1.0862 1.1054 1.1056 1.3860 1.3868 1.5548 1.5495 1.3048 1.3179 1.3179 1.3697 1.3692 1.4552 1.4582 5.6116 5.6143 5.7941 5.8006 6.2451 6.2403 6.2485 6.2508 5.9985 6.3426 6.3424 6.6412 0.9950 0.1003 1.4096 2.3590 5.9959 2.1746 3.0979 11.1637 6.6012 4.2327 2.2997 0.3888 4.2578 4.9074 13.9848 6.6447 11.7074 20.9896 13.2300 152.7078 374.9891 68.4136 63.7868 8.3885 324.9486 2.5495 4.3284 16.3618 950.2279 104.3400 244.6039 36.1219 2.1482 22.2158 5.0812 14.3561 0.2660 73.4036 0.8086 4.4607 0.1919 1.4751 32.5147 19.2374 10.4012 13.6458 13.8206 4.1454 3.1228 6.3183 17.7573 16.9829 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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:-1.8853,-.3737,-2.2856;-1.1555,1.077,.3258;.7738,-.1526,2.7711;.5685,-.0821,.836;.4549,-1.4633,.0289;1.7695,.5289,-.0391;-.5213,-2.4953,.3927;2.4227,1.7891,.3303;-.3806,-3.6142,-.6106;3.2759,2.2101,-.8417;-1.065,1.0524,-1.4931;-.3019,-2.8301,1.409;-1.5199,-2.0526,.3671;1.6541,2.5328,.5573;3.0192,1.6083,1.2267;-1.0926,-4.407,-.3635;-.5922,-3.2595,-1.6216;.6278,-4.0346,-.5844;3.7997,3.1365,-.5886;4.0207,1.445,-1.0745;2.6633,2.3902,-1.7285;-1.5808,1.9424,-1.8464;-.0313,1.0538,-1.83; 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 scrf=(smd,Solvent=n-Octanol) 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:-1.8853,-.3737,-2.2856;-1.1555,1.077,.3258;.7738,-.1526,2.7711;.5685,-.0821,.836;.4549,-1.4633,.0289;1.7695,.5289,-.0391;-.5213,-2.4953,.3927;2.4227,1.7891,.3303;-.3806,-3.6142,-.6106;3.2759,2.2101,-.8417;-1.065,1.0525,-1.4931;-.3019,-2.8301,1.409;-1.5199,-2.0526,.3671;1.6541,2.5328,.5573;3.0192,1.6083,1.2267;-1.0926,-4.407,-.3635;-.5922,-3.2595,-1.6216;.6278,-4.0346,-.5844;3.7997,3.1365,-.5886;4.0207,1.445,-1.0745;2.6633,2.3902,-1.7285;-1.5808,1.9425,-1.8464;-.0313,1.0538,-1.83; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Chlormephos CONF132 octanol 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 1144.5164137097 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 -0.0249512761 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.075141 0.000000 5.717520 3.348660 0.000000 3.981291 2.139138 1.947240 0.000000 3.467072 3.022360 3.056090 1.603803 0.000000 4.383929 2.998129 3.058300 1.606702 2.387844 0.000000 3.679013 3.628741 3.580799 2.684698 1.466387 3.818368 0.000000 5.484436 3.648275 3.527923 2.682319 3.813275 1.466666 5.198695 0.000000 3.945978 4.846038 4.974991 3.933018 2.394340 4.702577 1.509394 6.159389 0.000000 5.949720 4.720622 4.989580 3.924196 4.712810 2.395856 6.171216 1.509675 6.880828 0.000000 1.826150 1.821265 4.797568 3.062725 3.309927 3.228393 4.054416 4.003908 4.798396 4.539644 0.000000 4.710777 4.143360 3.190844 2.938955 2.084615 4.203647 1.092280 5.470236 2.167837 6.578052 4.907011 0.000000 3.160513 3.150993 3.827601 2.909341 2.088431 4.201108 1.092656 5.504867 2.166204 6.529338 3.648048 1.781529 0.000000 5.390458 3.172795 3.589944 2.845022 4.205557 2.093968 5.481008 1.093334 6.579451 2.166024 3.713353 5.771709 5.580026 0.000000 6.349666 4.303660 3.244692 3.002659 4.176768 2.080636 5.483622 1.091746 6.496761 2.169404 4.938284 5.546398 5.894464 1.779408 0.000000 4.537669 5.527474 5.604356 4.785665 3.348693 5.714875 2.133734 7.157473 1.093907 7.943498 5.575138 2.500686 2.501898 7.520189 7.457832 0.000000 3.231203 4.786909 5.551097 4.181238 2.654534 4.736408 2.155614 6.195721 1.092202 6.744404 4.339660 3.074641 2.504438 6.583617 6.697015 1.774889 0.000000 4.755248 5.489724 5.133298 4.200403 2.649053 4.735670 2.155183 6.162264 1.092837 6.787916 5.437809 2.507747 3.073529 6.744492 6.390725 1.774069 1.779096 0.000000 6.893491 5.443471 5.591272 4.778036 5.720788 3.350113 7.165966 2.134562 7.940166 1.093846 5.369061 7.510926 7.492553 2.506230 2.497963 8.993848 7.827115 7.841278 0.000000 6.297206 5.374799 5.280478 4.230787 4.731880 2.641809 6.189373 2.155363 6.721708 1.092800 5.117960 6.567278 6.708919 3.073543 2.514953 7.803661 6.611339 6.463606 1.773662 0.000000 5.351539 4.530718 5.502947 4.132428 4.776485 2.667812 6.205557 2.158243 6.823985 1.092736 3.968038 6.774038 6.452038 2.502707 3.077473 7.884880 6.521331 6.835940 1.774164 1.778594 0.000000 2.376988 2.376627 5.590617 3.989226 4.388650 4.060681 5.082304 4.559575 5.817556 4.966824 1.087666 5.916993 4.567646 4.073203 5.542167 6.538558 5.299793 6.495870 5.653151 5.676284 4.269334 0.000000 2.383829 2.431337 4.824274 2.959325 3.166679 2.593386 4.216251 3.351037 4.837277 3.640274 1.087202 5.064513 4.085675 3.275190 4.353847 5.753050 4.354601 5.280012 4.533774 4.140338 3.009502 1.786304 0.000000 C5H12ClO2PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:2.581,-1.7414,.0287;.153,-.7282,1.6207;-1.5088,2.1219,1.0473;-.6063,.6405,.1626;.6025,.9704,-.8384;-1.4447,-.2581,-.8723;1.7358,1.809,-.4348;-2.784,-.7574,-.5433;2.6949,1.8511,-1.5996;-3.1452,-1.7875,-1.5862;.8537,-2.0239,.5496;1.3546,2.8018,-.1856;2.196,1.3668,.452;-2.7637,-1.19,.4606;-3.4706,.0914,-.5516;3.5522,2.4765,-1.3338;3.057,.8497,-1.8422;2.2147,2.2799,-2.4827;-4.1528,-2.1625,-1.3849;-3.1339,-1.3477,-2.5865;-2.4507,-2.6308,-1.5617;.8508,-2.9457,1.1268;.2624,-2.1406,-.3552; 0.6732739 0.4885460 0.3859725 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= 2.45D-05 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 351 350 351 351 351 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1946.45436722154 -1946.45436722 1 1.942212390113e+03 -6.902370687748e+03 1.869215833454e+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. PT153.500S 2024-09-17T12:16:03.000 -101.55147 -88.87667 -88.82102 -77.20075 -19.16880 -19.16791 -10.26715 -10.23612 -10.23425 -10.16425 -10.16187 -9.46590 -7.96324 -7.90889 -7.23049 -7.22076 -7.22043 -6.68318 -5.92689 -5.92318 -5.91733 -5.87327 -5.86558 -5.86542 -4.84511 -4.84503 -4.84331 -1.09157 -1.04783 -0.87023 -0.80498 -0.77235 -0.76232 -0.73564 -0.65869 -0.64700 -0.62333 -0.57360 -0.53069 -0.51163 -0.48695 -0.48096 -0.47423 -0.44176 -0.43587 -0.42850 -0.41330 -0.40396 -0.38832 -0.38777 -0.38213 -0.36206 -0.35865 -0.35145 -0.32379 -0.31792 -0.31469 -0.30525 -0.28503 -0.25914 -0.25689 -0.02887 -0.02254 -0.00014 0.00618 0.01747 0.01941 0.02157 0.02806 0.03672 0.03951 0.04153 0.04346 0.05121 0.05716 0.06324 0.07030 0.07241 0.07677 0.08101 0.08581 0.08853 0.09264 0.09564 0.09895 0.10270 0.10467 0.10930 0.11819 0.11964 0.12535 0.13190 0.13653 0.14098 0.14276 0.14659 0.15074 0.15741 0.16521 0.17205 0.17618 0.18289 0.18561 0.19083 0.19596 0.19843 0.20495 0.20916 0.21775 0.22737 0.23512 0.23834 0.24360 0.24903 0.25167 0.26455 0.26789 0.28238 0.28414 0.28857 0.30229 0.31746 0.32215 0.32393 0.33212 0.33504 0.33828 0.34494 0.34861 0.35226 0.36510 0.37126 0.37726 0.38628 0.40245 0.40948 0.41579 0.43068 0.45313 0.45698 0.47281 0.47869 0.48632 0.49071 0.50814 0.52165 0.52429 0.54026 0.55116 0.56294 0.56422 0.57083 0.59430 0.62451 0.63643 0.64009 0.65067 0.65569 0.66375 0.66723 0.67450 0.67813 0.69048 0.70792 0.71324 0.71977 0.73097 0.73963 0.74855 0.75769 0.76037 0.77681 0.81152 0.82337 0.83026 0.84473 0.85432 0.85878 0.88005 0.88625 0.88815 0.89325 0.91396 0.92062 0.93415 0.94833 0.95112 0.96196 0.97787 1.00102 1.00355 1.03481 1.04397 1.06992 1.08695 1.09457 1.13683 1.16766 1.18707 1.20059 1.22003 1.24229 1.24947 1.25991 1.26731 1.27752 1.32688 1.33441 1.34754 1.46013 1.46334 1.49208 1.50579 1.53128 1.53690 1.54512 1.55555 1.55627 1.56682 1.57602 1.59908 1.61238 1.62888 1.63263 1.64000 1.64740 1.65281 1.65725 1.67752 1.68028 1.69969 1.71921 1.72327 1.74616 1.75328 1.76759 1.78062 1.79932 1.80475 1.83336 1.85266 1.85805 1.86322 1.86923 1.92545 1.93011 1.95975 2.01256 2.02365 2.03269 2.05926 2.08087 2.09491 2.10518 2.16473 2.17095 2.17762 2.25353 2.26548 2.30664 2.33396 2.33703 2.37027 2.42435 2.45800 2.46526 2.47108 2.47258 2.48365 2.49379 2.50935 2.52876 2.56225 2.56457 2.58400 2.58864 2.60713 2.62519 2.63179 2.64484 2.65215 2.68038 2.69079 2.79245 2.80286 2.81239 2.83779 2.86647 2.87218 2.90092 2.92174 2.92623 2.99215 2.99543 3.06826 3.07813 3.10684 3.22434 3.24922 3.27222 3.30718 3.44630 3.69546 3.80297 3.80903 3.81682 3.82056 3.82275 3.82417 3.98116 3.99593 4.21846 4.22798 5.04207 5.06012 5.10715 5.11758 5.41340 5.51210 7.14465 7.90041 7.95377 9.74934 13.90379 13.98229 13.98534 17.32825 17.34097 17.36292 17.41654 17.43202 17.49899 23.74246 23.84651 23.86688 23.96653 23.99144 25.89394 26.03711 26.40134 49.88106 49.89635 163.27178 189.08586 189.14762 215.73958 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 0.106691 0.405031 -0.161825 -0.357202 -0.044040 -0.077286 -0.231792 -0.252941 -0.560609 -0.475776 -0.750343 0.209440 0.201884 0.203423 0.213203 0.168914 0.166837 0.165439 0.169436 0.166672 0.157801 0.272085 0.304956 -0.00000 -0.4966 -3.4515 -1.2573 3.7068 -90.8240 -92.8260 -102.5366 14.8149 3.1360 -4.7759 4.5715 2.5695 -7.1410 14.8149 3.1360 -4.7759 -23.2142 -31.1836 -15.7310 13.3363 0.3865 -19.8045 4.8833 -8.9210 -5.6290 -4.0533 -2056.6138 -1445.5454 -770.5470 112.3770 23.9126 52.2789 -43.2101 16.3129 -20.0207 -608.2154 -490.3600 -368.6829 -3.2873 11.0549 5.8902 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1946.4543672 RMSD=7.628e-10 Dipole=0.3129342,0.7998549,-1.1786305 Quadrupole=0.1096489,10.3936279,-10.5032768,5.6800649,-1.7043812,-4.0879503 PG=C01 [X(C5H12Cl1O2P1S2)] 0 -1.8852795057 -0.3736848542 -2.2856225212 0 -1.1554515599 1.0769902762 0.3257725717 0 0.7737732315 -0.1526065377 2.7711158965 0 0.5685108562 -0.0821152022 0.8360081083 0 0.4548954114 -1.4633411068 0.0288581806 0 1.7694839896 0.5289028447 -0.0390988201 0 -0.521314246 -2.4952842204 0.3927268198 0 2.4226559244 1.7890567897 0.3303435872 0 -0.3805584392 -3.6141628049 -0.6105519998 0 3.2759416917 2.2101286491 -0.8417144334 0 -1.065010605 1.0524496897 -1.4930803243 0 -0.3019000148 -2.8301176108 1.4090037066 0 -1.5199379716 -2.0525792657 0.367051816 0 1.6540965094 2.5328334912 0.5572635506 0 3.0191819641 1.608316158 1.2266689849 0 -1.0926151576 -4.4069823954 -0.3634792936 0 -0.5921747471 -3.2594576632 -1.6216440802 0 0.6278142636 -4.0346292981 -0.5843792704 0 3.7997272134 3.1364647949 -0.5886356525 0 4.0206745518 1.445013995 -1.0744904128 0 2.6633225248 2.3901513705 -1.728485134 0 -1.5808342038 1.9424499335 -1.8464119466 0 -0.0313192832 1.0538471153 -1.8299618741 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 scrf=(smd,Solvent=n-Octanol) 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:-1.8853,-.3737,-2.2856;-1.1555,1.077,.3258;.7738,-.1526,2.7711;.5685,-.0821,.836;.4549,-1.4633,.0289;1.7695,.5289,-.0391;-.5213,-2.4953,.3927;2.4227,1.7891,.3303;-.3806,-3.6142,-.6106;3.2759,2.2101,-.8417;-1.065,1.0525,-1.4931;-.3019,-2.8301,1.409;-1.5199,-2.0526,.3671;1.6541,2.5328,.5573;3.0192,1.6083,1.2267;-1.0926,-4.407,-.3635;-.5922,-3.2595,-1.6216;.6278,-4.0346,-.5844;3.7997,3.1365,-.5886;4.0207,1.445,-1.0745;2.6633,2.3902,-1.7285;-1.5808,1.9425,-1.8464;-.0313,1.0538,-1.83; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 octanol 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 1144.5164137097 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 -0.0249512761 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.075141 0.000000 5.717520 3.348660 0.000000 3.981291 2.139138 1.947240 0.000000 3.467072 3.022360 3.056090 1.603803 0.000000 4.383929 2.998129 3.058300 1.606702 2.387844 0.000000 3.679013 3.628741 3.580799 2.684698 1.466387 3.818368 0.000000 5.484436 3.648275 3.527923 2.682319 3.813275 1.466666 5.198695 0.000000 3.945978 4.846038 4.974991 3.933018 2.394340 4.702577 1.509394 6.159389 0.000000 5.949720 4.720622 4.989580 3.924196 4.712810 2.395856 6.171216 1.509675 6.880828 0.000000 1.826150 1.821265 4.797568 3.062725 3.309927 3.228393 4.054416 4.003908 4.798396 4.539644 0.000000 4.710777 4.143360 3.190844 2.938955 2.084615 4.203647 1.092280 5.470236 2.167837 6.578052 4.907011 0.000000 3.160513 3.150993 3.827601 2.909341 2.088431 4.201108 1.092656 5.504867 2.166204 6.529338 3.648048 1.781529 0.000000 5.390458 3.172795 3.589944 2.845022 4.205557 2.093968 5.481008 1.093334 6.579451 2.166024 3.713353 5.771709 5.580026 0.000000 6.349666 4.303660 3.244692 3.002659 4.176768 2.080636 5.483622 1.091746 6.496761 2.169404 4.938284 5.546398 5.894464 1.779408 0.000000 4.537669 5.527474 5.604356 4.785665 3.348693 5.714875 2.133734 7.157473 1.093907 7.943498 5.575138 2.500686 2.501898 7.520189 7.457832 0.000000 3.231203 4.786909 5.551097 4.181238 2.654534 4.736408 2.155614 6.195721 1.092202 6.744404 4.339660 3.074641 2.504438 6.583617 6.697015 1.774889 0.000000 4.755248 5.489724 5.133298 4.200403 2.649053 4.735670 2.155183 6.162264 1.092837 6.787916 5.437809 2.507747 3.073529 6.744492 6.390725 1.774069 1.779096 0.000000 6.893491 5.443471 5.591272 4.778036 5.720788 3.350113 7.165966 2.134562 7.940166 1.093846 5.369061 7.510926 7.492553 2.506230 2.497963 8.993848 7.827115 7.841278 0.000000 6.297206 5.374799 5.280478 4.230787 4.731880 2.641809 6.189373 2.155363 6.721708 1.092800 5.117960 6.567278 6.708919 3.073543 2.514953 7.803661 6.611339 6.463606 1.773662 0.000000 5.351539 4.530718 5.502947 4.132428 4.776485 2.667812 6.205557 2.158243 6.823985 1.092736 3.968038 6.774038 6.452038 2.502707 3.077473 7.884880 6.521331 6.835940 1.774164 1.778594 0.000000 2.376988 2.376627 5.590617 3.989226 4.388650 4.060681 5.082304 4.559575 5.817556 4.966824 1.087666 5.916993 4.567646 4.073203 5.542167 6.538558 5.299793 6.495870 5.653151 5.676284 4.269334 0.000000 2.383829 2.431337 4.824274 2.959325 3.166679 2.593386 4.216251 3.351037 4.837277 3.640274 1.087202 5.064513 4.085675 3.275190 4.353847 5.753050 4.354601 5.280012 4.533774 4.140338 3.009502 1.786304 0.000000 C5H12ClO2PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:2.581,-1.7414,.0287;.153,-.7282,1.6207;-1.5088,2.1219,1.0473;-.6063,.6405,.1626;.6025,.9704,-.8384;-1.4447,-.2581,-.8723;1.7358,1.809,-.4348;-2.784,-.7574,-.5433;2.6949,1.8511,-1.5996;-3.1452,-1.7875,-1.5862;.8537,-2.0239,.5496;1.3546,2.8018,-.1856;2.196,1.3668,.452;-2.7637,-1.19,.4606;-3.4706,.0914,-.5516;3.5522,2.4765,-1.3338;3.057,.8497,-1.8422;2.2147,2.2799,-2.4827;-4.1528,-2.1625,-1.3849;-3.1339,-1.3477,-2.5865;-2.4507,-2.6308,-1.5617;.8508,-2.9457,1.1268;.2624,-2.1406,-.3552; 0.6732739 0.4885460 0.3859725 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= 2.45D-05 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 351 350 351 351 351 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1946.45436722154 -1946.45436722 1 1.942212390113e+03 -6.902370687748e+03 1.869215833454e+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 5.1668 239.96 0.0016 0.000 59 62 -0.11647 61 62 0.63068 61 63 0.26460 -1946.26449069 2 Singlet-A 5.3362 232.35 0.0150 0.000 60 62 0.62191 60 63 0.30590 3 Singlet-A 5.5175 224.71 0.0269 0.000 59 62 0.19242 60 63 0.16594 61 62 -0.21180 61 63 0.59913 61 64 0.10260 4 Singlet-A 5.6543 219.28 0.0452 0.000 60 62 -0.29415 60 63 0.58416 60 66 0.13552 61 63 -0.13979 61 64 -0.10195 5 Singlet-A 5.8748 211.04 0.0183 0.000 59 62 0.62013 59 63 0.17499 61 62 0.18014 61 63 -0.15731 6 Singlet-A 6.0280 205.68 0.0088 0.000 60 64 0.46377 60 66 -0.24222 61 64 -0.40731 61 66 0.16277 7 Singlet-A 6.1544 201.45 0.1507 0.000 59 62 -0.13894 59 63 0.22709 60 64 0.37276 60 65 0.18680 60 66 -0.13196 61 64 0.42319 8 Singlet-A 6.2494 198.39 0.0157 0.000 59 62 -0.10380 59 63 0.61590 60 65 -0.17565 61 64 -0.16538 9 Singlet-A 6.3022 196.73 0.0304 0.000 61 65 0.64032 61 66 0.12882 61 67 0.11427 61 69 0.16771 10 Singlet-A 6.4212 193.09 0.0535 0.000 58 62 0.19501 59 63 0.11548 59 64 0.10333 60 65 0.53318 60 66 0.22049 61 64 -0.18839 61 66 -0.10217 PT4881.400S 2024-09-17T12:26:45.000 -101.55147 -88.87667 -88.82102 -77.20075 -19.16880 -19.16791 -10.26715 -10.23612 -10.23425 -10.16425 -10.16187 -9.46590 -7.96324 -7.90889 -7.23049 -7.22076 -7.22043 -6.68318 -5.92689 -5.92318 -5.91733 -5.87327 -5.86558 -5.86542 -4.84511 -4.84503 -4.84331 -1.09157 -1.04783 -0.87023 -0.80498 -0.77235 -0.76232 -0.73564 -0.65869 -0.64700 -0.62333 -0.57360 -0.53069 -0.51163 -0.48695 -0.48096 -0.47423 -0.44176 -0.43587 -0.42850 -0.41330 -0.40396 -0.38832 -0.38777 -0.38213 -0.36206 -0.35865 -0.35145 -0.32379 -0.31792 -0.31469 -0.30525 -0.28503 -0.25914 -0.25689 -0.02887 -0.02254 -0.00014 0.00618 0.01747 0.01941 0.02157 0.02806 0.03672 0.03951 0.04153 0.04346 0.05121 0.05716 0.06324 0.07030 0.07241 0.07677 0.08101 0.08581 0.08853 0.09264 0.09564 0.09895 0.10270 0.10467 0.10930 0.11819 0.11964 0.12535 0.13190 0.13653 0.14098 0.14276 0.14659 0.15074 0.15741 0.16521 0.17205 0.17618 0.18289 0.18561 0.19083 0.19596 0.19843 0.20495 0.20916 0.21775 0.22737 0.23512 0.23834 0.24360 0.24903 0.25167 0.26455 0.26789 0.28238 0.28414 0.28857 0.30229 0.31746 0.32215 0.32393 0.33212 0.33504 0.33828 0.34494 0.34861 0.35226 0.36510 0.37126 0.37726 0.38628 0.40245 0.40948 0.41579 0.43068 0.45313 0.45698 0.47281 0.47869 0.48632 0.49071 0.50814 0.52165 0.52429 0.54026 0.55116 0.56294 0.56422 0.57083 0.59430 0.62451 0.63643 0.64009 0.65067 0.65569 0.66375 0.66723 0.67450 0.67813 0.69048 0.70792 0.71324 0.71977 0.73097 0.73963 0.74855 0.75769 0.76037 0.77681 0.81152 0.82337 0.83026 0.84473 0.85432 0.85878 0.88005 0.88625 0.88815 0.89325 0.91396 0.92062 0.93415 0.94833 0.95112 0.96196 0.97787 1.00102 1.00355 1.03481 1.04397 1.06992 1.08695 1.09457 1.13683 1.16766 1.18707 1.20059 1.22003 1.24229 1.24947 1.25991 1.26731 1.27752 1.32688 1.33441 1.34754 1.46013 1.46334 1.49208 1.50579 1.53128 1.53690 1.54512 1.55555 1.55627 1.56682 1.57602 1.59908 1.61238 1.62888 1.63263 1.64000 1.64740 1.65281 1.65725 1.67752 1.68028 1.69969 1.71921 1.72327 1.74616 1.75328 1.76759 1.78062 1.79932 1.80475 1.83336 1.85266 1.85805 1.86322 1.86923 1.92545 1.93011 1.95975 2.01256 2.02365 2.03269 2.05926 2.08087 2.09491 2.10518 2.16473 2.17095 2.17762 2.25353 2.26548 2.30664 2.33396 2.33703 2.37027 2.42435 2.45800 2.46526 2.47108 2.47258 2.48365 2.49379 2.50935 2.52876 2.56225 2.56457 2.58400 2.58864 2.60713 2.62519 2.63179 2.64484 2.65215 2.68038 2.69079 2.79245 2.80286 2.81239 2.83779 2.86647 2.87218 2.90092 2.92174 2.92623 2.99215 2.99543 3.06826 3.07813 3.10684 3.22434 3.24922 3.27222 3.30718 3.44630 3.69546 3.80297 3.80903 3.81682 3.82056 3.82275 3.82417 3.98116 3.99593 4.21846 4.22798 5.04207 5.06012 5.10715 5.11758 5.41340 5.51210 7.14465 7.90041 7.95377 9.74934 13.90379 13.98229 13.98534 17.32825 17.34097 17.36292 17.41654 17.43202 17.49899 23.74246 23.84651 23.86688 23.96653 23.99144 25.89394 26.03711 26.40134 49.88106 49.89635 163.27178 189.08586 189.14762 215.73958 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 0.106691 0.405031 -0.161825 -0.357202 -0.044040 -0.077286 -0.231792 -0.252941 -0.560609 -0.475776 -0.750343 0.209440 0.201884 0.203423 0.213203 0.168914 0.166837 0.165439 0.169436 0.166672 0.157801 0.272085 0.304956 -0.00000 -0.4966 -3.4515 -1.2573 3.7068 -90.8240 -92.8260 -102.5366 14.8149 3.1360 -4.7759 4.5715 2.5695 -7.1410 14.8149 3.1360 -4.7759 -23.2142 -31.1836 -15.7310 13.3363 0.3865 -19.8045 4.8833 -8.9210 -5.6290 -4.0533 -2056.6138 -1445.5454 -770.5470 112.3770 23.9126 52.2789 -43.2101 16.3129 -20.0207 -608.2154 -490.3600 -368.6829 -3.2873 11.0549 5.8902 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1946.4543672 RMSD=7.618e-10 PG=C01 [X(C5H12Cl1O2P1S2)] 0 -1.8852795057 -0.3736848542 -2.2856225212 0 -1.1554515599 1.0769902762 0.3257725717 0 0.7737732315 -0.1526065377 2.7711158965 0 0.5685108562 -0.0821152022 0.8360081083 0 0.4548954114 -1.4633411068 0.0288581806 0 1.7694839896 0.5289028447 -0.0390988201 0 -0.521314246 -2.4952842204 0.3927268198 0 2.4226559244 1.7890567897 0.3303435872 0 -0.3805584392 -3.6141628049 -0.6105519998 0 3.2759416917 2.2101286491 -0.8417144334 0 -1.065010605 1.0524496897 -1.4930803243 0 -0.3019000148 -2.8301176108 1.4090037066 0 -1.5199379716 -2.0525792657 0.367051816 0 1.6540965094 2.5328334912 0.5572635506 0 3.0191819641 1.608316158 1.2266689849 0 -1.0926151576 -4.4069823954 -0.3634792936 0 -0.5921747471 -3.2594576632 -1.6216440802 0 0.6278142636 -4.0346292981 -0.5843792704 0 3.7997272134 3.1364647949 -0.5886356525 0 4.0206745518 1.445013995 -1.0744904128 0 2.6633225248 2.3901513705 -1.728485134 0 -1.5808342038 1.9424499335 -1.8464119466 0 -0.0313192832 1.0538471153 -1.8299618741 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 scrf=(smd,Solvent=n-Octanol) 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:-1.8853,-.3737,-2.2856;-1.1555,1.077,.3258;.7738,-.1526,2.7711;.5685,-.0821,.836;.4549,-1.4633,.0289;1.7695,.5289,-.0391;-.5213,-2.4953,.3927;2.4227,1.7891,.3303;-.3806,-3.6142,-.6106;3.2759,2.2101,-.8417;-1.065,1.0525,-1.4931;-.3019,-2.8301,1.409;-1.5199,-2.0526,.3671;1.6541,2.5328,.5573;3.0192,1.6083,1.2267;-1.0926,-4.407,-.3635;-.5922,-3.2595,-1.6216;.6278,-4.0346,-.5844;3.7997,3.1365,-.5886;4.0207,1.445,-1.0745;2.6633,2.3902,-1.7285;-1.5808,1.9425,-1.8464;-.0313,1.0538,-1.83; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Chlormephos CONF132 octanol 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 1144.5164137097 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 -0.0249512761 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.075141 0.000000 5.717520 3.348660 0.000000 3.981291 2.139138 1.947240 0.000000 3.467072 3.022360 3.056090 1.603803 0.000000 4.383929 2.998129 3.058300 1.606702 2.387844 0.000000 3.679013 3.628741 3.580799 2.684698 1.466387 3.818368 0.000000 5.484436 3.648275 3.527923 2.682319 3.813275 1.466666 5.198695 0.000000 3.945978 4.846038 4.974991 3.933018 2.394340 4.702577 1.509394 6.159389 0.000000 5.949720 4.720622 4.989580 3.924196 4.712810 2.395856 6.171216 1.509675 6.880828 0.000000 1.826150 1.821265 4.797568 3.062725 3.309927 3.228393 4.054416 4.003908 4.798396 4.539644 0.000000 4.710777 4.143360 3.190844 2.938955 2.084615 4.203647 1.092280 5.470236 2.167837 6.578052 4.907011 0.000000 3.160513 3.150993 3.827601 2.909341 2.088431 4.201108 1.092656 5.504867 2.166204 6.529338 3.648048 1.781529 0.000000 5.390458 3.172795 3.589944 2.845022 4.205557 2.093968 5.481008 1.093334 6.579451 2.166024 3.713353 5.771709 5.580026 0.000000 6.349666 4.303660 3.244692 3.002659 4.176768 2.080636 5.483622 1.091746 6.496761 2.169404 4.938284 5.546398 5.894464 1.779408 0.000000 4.537669 5.527474 5.604356 4.785665 3.348693 5.714875 2.133734 7.157473 1.093907 7.943498 5.575138 2.500686 2.501898 7.520189 7.457832 0.000000 3.231203 4.786909 5.551097 4.181238 2.654534 4.736408 2.155614 6.195721 1.092202 6.744404 4.339660 3.074641 2.504438 6.583617 6.697015 1.774889 0.000000 4.755248 5.489724 5.133298 4.200403 2.649053 4.735670 2.155183 6.162264 1.092837 6.787916 5.437809 2.507747 3.073529 6.744492 6.390725 1.774069 1.779096 0.000000 6.893491 5.443471 5.591272 4.778036 5.720788 3.350113 7.165966 2.134562 7.940166 1.093846 5.369061 7.510926 7.492553 2.506230 2.497963 8.993848 7.827115 7.841278 0.000000 6.297206 5.374799 5.280478 4.230787 4.731880 2.641809 6.189373 2.155363 6.721708 1.092800 5.117960 6.567278 6.708919 3.073543 2.514953 7.803661 6.611339 6.463606 1.773662 0.000000 5.351539 4.530718 5.502947 4.132428 4.776485 2.667812 6.205557 2.158243 6.823985 1.092736 3.968038 6.774038 6.452038 2.502707 3.077473 7.884880 6.521331 6.835940 1.774164 1.778594 0.000000 2.376988 2.376627 5.590617 3.989226 4.388650 4.060681 5.082304 4.559575 5.817556 4.966824 1.087666 5.916993 4.567646 4.073203 5.542167 6.538558 5.299793 6.495870 5.653151 5.676284 4.269334 0.000000 2.383829 2.431337 4.824274 2.959325 3.166679 2.593386 4.216251 3.351037 4.837277 3.640274 1.087202 5.064513 4.085675 3.275190 4.353847 5.753050 4.354601 5.280012 4.533774 4.140338 3.009502 1.786304 0.000000 C5H12ClO2PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:2.581,-1.7414,.0287;.153,-.7282,1.6207;-1.5088,2.1219,1.0473;-.6063,.6405,.1626;.6025,.9704,-.8384;-1.4447,-.2581,-.8723;1.7358,1.809,-.4348;-2.784,-.7574,-.5433;2.6949,1.8511,-1.5996;-3.1452,-1.7875,-1.5862;.8537,-2.0239,.5496;1.3546,2.8018,-.1856;2.196,1.3668,.452;-2.7637,-1.19,.4606;-3.4706,.0914,-.5516;3.5522,2.4765,-1.3338;3.057,.8497,-1.8422;2.2147,2.2799,-2.4827;-4.1528,-2.1625,-1.3849;-3.1339,-1.3477,-2.5865;-2.4507,-2.6308,-1.5617;.8508,-2.9457,1.1268;.2624,-2.1406,-.3552; 0.6732739 0.4885460 0.3859725 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= 1.48D-05 NBF= 569 NBsUse= 569 1.00D-06 EigRej= -1.00D+00 NBFU= 569 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 627 627 627 627 627 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1946.45752004716 -1946.52102737948 -0.063507332316 -1946.51712894448 0.003898434994 -1946.52368984313 -0.006560898645 -1946.52380501403 -0.000115170903 -1946.52380988738 -0.000004873346 -1946.52381061646 -0.000000729084 -1946.52381066805 -0.000000051585 -1946.52381067313 -0.000000005084 -1946.52381067351 -0.000000000375 -1946.52381067356 -0.000000000050 -1946.52381067 11 1.941975490715e+03 -6.902787353382e+03 1.869799955034e+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. PT4000.900S 2024-09-17T12:35:25.000 -101.54993 -88.87296 -88.81727 -77.18656 -19.16636 -19.16542 -10.26301 -10.23303 -10.23113 -10.16246 -10.16014 -9.46426 -7.95852 -7.90461 -7.22813 -7.21950 -7.21921 -6.66513 -5.92179 -5.91838 -5.91355 -5.86799 -5.86190 -5.86183 -4.82749 -4.82737 -4.82552 -1.08305 -1.04101 -0.86607 -0.79829 -0.76805 -0.76007 -0.72764 -0.65418 -0.64303 -0.62101 -0.56990 -0.52564 -0.50713 -0.48478 -0.47759 -0.47123 -0.43907 -0.43270 -0.42655 -0.41002 -0.40189 -0.38714 -0.38636 -0.38135 -0.35981 -0.35629 -0.34928 -0.32245 -0.31602 -0.31330 -0.30356 -0.28254 -0.25750 -0.25542 -0.02866 -0.02054 -0.00130 0.00556 0.01661 0.01852 0.02080 0.02734 0.03455 0.03780 0.04047 0.04246 0.04905 0.05502 0.06281 0.06852 0.07068 0.07393 0.07907 0.08226 0.08691 0.09081 0.09375 0.09430 0.10157 0.10177 0.10618 0.11473 0.11567 0.12084 0.12759 0.13141 0.13706 0.13762 0.14230 0.14583 0.15240 0.15985 0.16698 0.16885 0.17522 0.18062 0.18326 0.18937 0.19132 0.19717 0.19998 0.20754 0.21000 0.22301 0.22809 0.22870 0.23323 0.23705 0.23913 0.24416 0.25011 0.25200 0.26144 0.26868 0.27495 0.27750 0.28244 0.28781 0.29182 0.29893 0.30899 0.31242 0.31473 0.31529 0.32647 0.32949 0.33119 0.33397 0.34145 0.34211 0.34646 0.34962 0.35126 0.35564 0.36181 0.36554 0.37873 0.38297 0.40150 0.40343 0.40617 0.41960 0.42085 0.43066 0.43308 0.44713 0.44999 0.45664 0.46063 0.46935 0.47659 0.48080 0.48798 0.50706 0.51357 0.51657 0.52736 0.52810 0.53407 0.53884 0.54995 0.56153 0.56602 0.56904 0.57429 0.57787 0.58262 0.59057 0.59761 0.60236 0.61207 0.62339 0.62863 0.64248 0.64541 0.65028 0.65616 0.66275 0.67195 0.67847 0.69288 0.69972 0.70150 0.70878 0.71753 0.72136 0.72954 0.74240 0.75874 0.76997 0.77845 0.78358 0.79401 0.80616 0.81559 0.83547 0.84289 0.85243 0.86324 0.87237 0.88760 0.89366 0.90093 0.91456 0.91927 0.93239 0.93540 0.94676 0.96600 0.97449 0.98427 0.99316 0.99906 1.00124 1.00761 1.01150 1.02455 1.03185 1.04234 1.05005 1.05740 1.07396 1.07977 1.09093 1.10083 1.10634 1.10904 1.11086 1.11579 1.12471 1.12911 1.13618 1.14294 1.14495 1.14916 1.15575 1.16970 1.17393 1.18065 1.18682 1.19040 1.19354 1.20239 1.21054 1.21287 1.21746 1.22932 1.23827 1.25015 1.25652 1.26259 1.27461 1.27715 1.28521 1.29096 1.30161 1.31040 1.31620 1.32511 1.32935 1.34604 1.34758 1.35453 1.36231 1.37871 1.38524 1.39236 1.40302 1.41174 1.42312 1.44104 1.44711 1.46080 1.47047 1.47282 1.50088 1.51199 1.52179 1.53311 1.54625 1.55670 1.56630 1.58920 1.61972 1.64412 1.65866 1.67417 1.67647 1.68357 1.69962 1.71086 1.71993 1.72110 1.73980 1.74860 1.75811 1.77028 1.78273 1.79241 1.81290 1.84264 1.85444 1.86635 1.87652 1.88730 1.91143 1.92587 1.93676 1.97077 1.97540 1.99781 1.99964 2.00286 2.01738 2.02007 2.03456 2.04928 2.06353 2.07679 2.09139 2.10442 2.11511 2.12386 2.14590 2.15650 2.16393 2.18476 2.19415 2.19923 2.22023 2.23117 2.23728 2.24640 2.25857 2.27069 2.27427 2.29188 2.29572 2.31219 2.32551 2.34123 2.36028 2.41174 2.42656 2.44055 2.44709 2.45719 2.47012 2.49827 2.50818 2.52757 2.64129 2.65077 2.67088 2.69696 2.73547 2.77304 2.80097 2.80725 2.82028 2.87792 2.89105 2.90136 2.92679 2.93551 2.94653 2.98011 2.99099 3.00652 3.02870 3.04838 3.06655 3.07972 3.10076 3.10430 3.12185 3.17150 3.17850 3.19234 3.19325 3.20409 3.21087 3.23265 3.24586 3.26379 3.29562 3.31525 3.32945 3.34349 3.34964 3.36286 3.37364 3.39422 3.41143 3.42645 3.50206 3.52721 3.56182 3.58750 3.59206 3.60057 3.62159 3.64577 3.65350 3.65817 3.70703 3.71816 3.81679 3.82882 3.84428 3.85166 3.85789 3.86530 3.87780 3.93312 3.94008 4.08371 4.08918 4.12562 4.15630 4.19786 4.21113 4.23894 4.27512 4.28071 4.29662 4.30130 4.30717 4.30864 4.31618 4.32302 4.35099 4.37193 4.38705 4.39978 4.43681 4.43840 4.44400 4.44998 4.50069 4.50916 4.51598 4.52708 4.56441 4.57092 4.61444 4.61897 4.62323 4.65574 4.66435 4.68313 4.69007 4.71513 4.72412 4.77506 4.78379 4.80348 4.82655 4.84063 4.85655 4.95920 5.09994 5.13229 5.13822 5.18286 5.19885 5.21257 5.21764 5.24648 5.25010 5.25413 5.28072 5.28744 5.31073 5.31985 5.36684 5.43458 5.46192 5.48810 5.52747 5.55375 5.55416 5.56766 5.59544 5.62982 5.64480 5.68822 5.71488 5.74748 5.75033 5.76669 5.77871 5.82307 5.84895 5.85938 5.87241 5.97541 6.26086 6.32736 6.43563 7.11708 7.15003 7.19803 7.20755 7.21118 7.21899 7.41485 7.42028 7.42349 7.42848 7.43064 7.65700 7.74297 7.74651 7.75223 7.87848 7.88278 7.94254 7.95509 8.04771 8.13909 8.21407 8.21588 8.24186 8.25460 8.25980 8.37218 8.42960 9.99423 14.18107 14.28702 14.29109 14.39504 14.40121 14.41407 14.43247 14.46156 14.49203 14.72819 14.80043 14.86379 14.95135 17.42478 17.46993 17.50879 17.73428 17.76204 17.85641 23.96057 24.22591 24.23529 24.51161 24.51600 26.04602 26.20794 27.64125 50.14916 50.16642 164.11211 189.26458 189.32537 216.03539 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 -0.307973 -0.237309 -0.630933 1.050413 -0.471121 -0.508979 0.109555 0.124890 -0.598240 -0.555685 -0.204271 0.190576 0.194748 0.188644 0.186391 0.162210 0.168802 0.157642 0.162239 0.158836 0.158773 0.214980 0.285812 -0.00000 -0.4181 -3.4634 -1.3858 3.7537 -90.5550 -92.5830 -101.1984 14.4572 3.1022 -4.6693 4.2238 2.1958 -6.4196 14.4572 3.1022 -4.6693 -22.0498 -30.6908 -15.1522 12.8222 0.2337 -19.3416 4.5618 -8.5624 -5.4148 -4.0537 -2057.7389 -1443.7009 -765.2893 106.6236 23.7952 49.4015 -42.4934 16.5174 -20.2980 -607.5788 -488.6774 -367.6555 -3.1852 10.6044 5.3877 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1946.5238107 RMSD=4.772e-09 Dipole=0.3258163,0.7618496,-1.2224671 Quadrupole=0.24582,10.0532371,-10.2990572,5.3582286,-1.8919357,-3.8297321 PG=C01 [X(C5H12Cl1O2P1S2)] 0 -1.8852795057 -0.3736848542 -2.2856225212 0 -1.1554515599 1.0769902762 0.3257725717 0 0.7737732315 -0.1526065377 2.7711158965 0 0.5685108562 -0.0821152022 0.8360081083 0 0.4548954114 -1.4633411068 0.0288581806 0 1.7694839896 0.5289028447 -0.0390988201 0 -0.521314246 -2.4952842204 0.3927268198 0 2.4226559244 1.7890567897 0.3303435872 0 -0.3805584392 -3.6141628049 -0.6105519998 0 3.2759416917 2.2101286491 -0.8417144334 0 -1.065010605 1.0524496897 -1.4930803243 0 -0.3019000148 -2.8301176108 1.4090037066 0 -1.5199379716 -2.0525792657 0.367051816 0 1.6540965094 2.5328334912 0.5572635506 0 3.0191819641 1.608316158 1.2266689849 0 -1.0926151576 -4.4069823954 -0.3634792936 0 -0.5921747471 -3.2594576632 -1.6216440802 0 0.6278142636 -4.0346292981 -0.5843792704 0 3.7997272134 3.1364647949 -0.5886356525 0 4.0206745518 1.445013995 -1.0744904128 0 2.6633225248 2.3901513705 -1.728485134 0 -1.5808342038 1.9424499335 -1.8464119466 0 -0.0313192832 1.0538471153 -1.8299618741