Gaussian 16 GINC-HAMILTON38 ALCAMI Optimization Chlormephos CONF94 gas EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 61 61 346 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(C5H12ClO2PS2)] C1[X(C5H12ClO2PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 222.60906099999994 0 1 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4716,2.6341,.7933;-1.0403,.2344,-.9609;.0525,-.8619,2.0605;.4972,-.6436,.2078;.8125,-1.9463,-.6583;1.828,.1505,-.1476;-.068,-3.0753,-.6002;2.0957,1.4455,.4159;.5998,-4.232,-1.3013;1.9943,2.5132,-.6473;-2.0556,1.0258,.2916;-.2811,-3.3217,.4432;-1.0152,-2.8188,-1.0836;1.4156,1.6517,1.2462;3.1036,1.3917,.8274;1.5322,-4.5065,-.8099;-.0608,-5.0985,-1.2785;.8132,-3.9987,-2.3436;2.677,2.3166,-1.4732;.9827,2.5878,-1.0419;2.2565,3.4794,-.2154;-3.0454,1.1508,-.1409;-2.11,.3962,1.1778; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489010/Gau-2616165.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489010/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Chlormephos CONF94 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 32 31 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 11 4 5 6 7 8 9 12 13 10 14 15 16 17 18 19 20 21 22 23 1.7831 2.1215 1.7961 1.9177 1.5958 1.59 1.4329 1.4374 1.5085 1.0931 1.0939 1.5102 1.0929 1.0899 1.0891 1.0899 1.0892 1.0894 1.0884 1.0903 1.0874 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 4 2 2 2 3 3 5 4 4 5 5 5 9 9 12 6 6 6 10 10 14 7 7 7 16 16 17 8 8 8 19 19 20 1 1 1 2 2 22 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 3 5 6 5 6 6 7 8 9 12 13 12 13 13 10 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 2 22 23 22 23 23 101.9949 114.2854 100.4857 106.0652 118.5053 117.8311 96.9533 119.9839 121.2142 108.2563 109.6411 109.2321 110.9215 110.9644 107.8089 110.3922 110.6051 106.0076 111.0781 111.2668 107.3364 111.2564 109.3661 111.545 108.0035 108.5443 108.0063 111.3534 111.476 109.3596 108.6575 108.0292 107.8408 114.1105 107.8365 108.0003 106.7266 109.9496 110.1759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19.5716 147.5943 -111.9533 83.3137 -157.6804 -38.1942 -77.2578 47.9455 174.9185 78.3958 -51.0992 -178.5477 -169.6277 -48.4982 69.4348 -109.9659 13.3787 129.4222 61.4672 -179.3066 -59.897 -58.8665 60.3598 179.7693 -178.676 -59.4498 59.9598 -57.4316 64.0975 -176.7459 179.4987 -58.9721 60.1845 59.9806 -178.4903 -59.3337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1162.2593761644 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 346 RedAO= T EigKep= 1.76D-05 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Berny optimization. local minimum Step number 14 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00608 0.00628 0.00660 0.00941 0.01398 0.01959 0.03566 0.05417 0.05454 0.05548 0.05721 0.05775 0.05849 0.05904 0.05905 0.09610 0.10016 0.11289 0.11522 0.12469 0.13140 0.13506 0.13802 0.15200 0.15695 0.15759 0.15995 0.16001 0.16015 0.16055 0.16362 0.16790 0.17935 0.20862 0.21893 0.22201 0.22496 0.23539 0.24737 0.24975 0.26560 0.29028 0.31492 0.31576 0.34390 0.34461 0.34483 0.34812 0.34825 0.34849 0.34887 0.34909 0.34956 0.35059 0.35153 0.35464 0.38844 0.40867 0.43842 0.48744 0.51317 0.53779 -4.71776057e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3.44589 4.09610 3.42171 3.67191 3.03590 3.02299 2.75067 2.76042 2.85955 2.06483 2.06815 2.86239 2.06393 2.06123 2.06307 2.06629 2.06320 2.06351 2.06124 2.06712 2.05465 2.05620 1.77880 1.99778 1.74392 1.85580 2.07105 2.05506 1.69173 2.10986 2.13382 1.86991 1.89343 1.89853 1.95488 1.94877 1.89675 1.90489 1.91719 1.83687 1.95236 1.95742 1.89150 1.92950 1.91253 1.93311 1.89547 1.89666 1.89582 1.92956 1.93161 1.91190 1.90167 1.89620 1.89214 2.01095 1.86111 1.86061 1.86325 1.92502 1.94313 0.42739 2.65997 -1.87260 1.44020 -2.78036 -0.66691 -1.42136 0.76169 2.97712 1.34576 -0.92177 3.13471 3.08867 -1.08091 0.97950 -2.00119 0.14521 2.17800 1.04168 3.13026 -1.06166 -1.03262 1.05596 -3.13597 3.11871 -1.07590 1.01536 -0.99501 1.11369 -3.08412 -3.12027 -1.01157 1.07380 1.03342 -3.14106 -1.05569 0.00003 0.00001 -0.00003 -0.00005 -0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -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 0.00002 -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 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00007 -0.00003 0.00001 -0.00002 -0.00003 0.00006 0.00006 -0.00002 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00007 -0.00002 -0.00004 0.00002 0.00001 -0.00004 -0.00004 -0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00004 0.00002 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00019 -0.00020 -0.00017 0.00005 0.00006 0.00006 0.00055 0.00054 0.00056 -0.00023 -0.00019 -0.00016 -0.00048 -0.00049 -0.00049 0.00019 0.00021 0.00019 -0.00004 -0.00005 -0.00005 -0.00000 -0.00001 -0.00002 -0.00004 -0.00005 -0.00006 0.00001 0.00003 0.00002 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00014 0.00005 -0.00017 -0.00012 -0.00004 0.00003 -0.00009 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00002 -0.00010 -0.00001 0.00007 -0.00003 0.00008 -0.00008 0.00003 -0.00001 0.00002 -0.00001 -0.00000 -0.00003 -0.00002 -0.00002 0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00000 0.00002 -0.00007 -0.00008 0.00007 0.00011 -0.00005 -0.00011 -0.00009 -0.00014 0.00001 -0.00003 0.00002 -0.00001 0.00003 0.00009 -0.00004 -0.00004 -0.00004 0.00001 0.00001 -0.00001 -0.00022 -0.00024 -0.00023 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 0.00008 0.00008 0.00007 0.00003 0.00004 0.00005 0.00007 0.00008 0.00009 0.00005 0.00006 0.00007 0.00015 0.00011 -0.00020 -0.00011 -0.00006 0.00001 -0.00002 0.00007 -0.00001 0.00000 0.00000 -0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00005 -0.00001 0.00009 -0.00012 -0.00004 0.00009 -0.00002 0.00004 -0.00013 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00002 0.00004 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00007 -0.00008 0.00009 0.00011 -0.00006 -0.00030 -0.00029 -0.00031 0.00006 0.00003 0.00008 0.00053 0.00057 0.00065 -0.00027 -0.00022 -0.00021 -0.00047 -0.00048 -0.00050 -0.00003 -0.00003 -0.00004 -0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00004 0.00002 0.00001 0.00004 0.00008 0.00007 0.00007 0.00011 0.00010 0.00003 0.00007 0.00006 3.44604 4.09621 3.42151 3.67180 3.03584 3.02300 2.75065 2.76049 2.85954 2.06483 2.06815 2.86235 2.06393 2.06123 2.06307 2.06630 2.06321 2.06351 2.06124 2.06713 2.05465 2.05620 1.77885 1.99777 1.74400 1.85568 2.07101 2.05515 1.69171 2.10990 2.13369 1.86993 1.89339 1.89855 1.95489 1.94878 1.89674 1.90489 1.91715 1.83685 1.95238 1.95744 1.89151 1.92953 1.91252 1.93312 1.89545 1.89665 1.89581 1.92958 1.93166 1.91187 1.90167 1.89618 1.89213 2.01096 1.86104 1.86053 1.86333 1.92513 1.94307 0.42709 2.65967 -1.87292 1.44026 -2.78032 -0.66683 -1.42082 0.76226 2.97777 1.34549 -0.92199 3.13450 3.08820 -1.08138 0.97900 -2.00122 0.14518 2.17796 1.04168 3.13025 -1.06169 -1.03259 1.05598 -3.13596 3.11874 -1.07588 1.01537 -0.99497 1.11377 -3.08405 -3.12020 -1.01147 1.07390 1.03345 -3.14099 -1.05563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.001075 0.000400 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.358890e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 11 4 5 6 7 8 9 12 13 10 14 15 16 17 18 19 20 21 22 23 1.8235 2.1676 1.8107 1.9431 1.6065 1.5997 1.4556 1.4608 1.5132 1.0927 1.0944 1.5147 1.0922 1.0908 1.0917 1.0934 1.0918 1.092 1.0908 1.0939 1.0873 1.0881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 101.9178 114.4643 99.9191 106.3292 118.6627 117.746 96.9292 120.886 122.2587 107.1381 108.4855 108.7777 112.0064 111.6565 108.6759 109.1422 109.8467 105.2446 111.8622 112.1521 108.3748 110.5521 109.5799 110.7591 108.6026 108.6705 108.6225 110.5559 110.6733 109.5438 108.9574 108.6444 108.4117 115.2189 106.6337 106.6052 106.7561 110.2955 111.3329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24.4876 152.4049 -107.2921 82.5175 -159.3027 -38.2108 -81.4379 43.6418 170.5767 77.1063 -52.8134 179.6054 176.9679 -61.9314 56.1212 -114.66 8.3199 124.79 59.6841 179.3506 -60.8289 -59.1646 60.5019 -179.6776 178.6888 -61.6446 58.1758 -57.0096 63.8098 -176.7072 -178.7784 -57.959 61.524 59.2108 -179.9697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0258850823 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:-1.4716,2.6341,.7933;-1.0403,.2344,-.9609;.0525,-.8619,2.0605;.4972,-.6436,.2078;.8125,-1.9463,-.6583;1.828,.1505,-.1476;-.068,-3.0753,-.6002;2.0957,1.4455,.4159;.5998,-4.232,-1.3013;1.9943,2.5132,-.6473;-2.0556,1.0258,.2916;-.2811,-3.3217,.4432;-1.0152,-2.8188,-1.0835;1.4156,1.6517,1.2462;3.1036,1.3917,.8274;1.5322,-4.5065,-.8099;-.0608,-5.0985,-1.2785;.8132,-3.9987,-2.3436;2.677,2.3166,-1.4732;.9827,2.5878,-1.0419;2.2565,3.4793,-.2154;-3.0453,1.1508,-.1409;-2.11,.3962,1.1778; 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0.8590918 0.4204819 0.3803769 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= 352 352 352 352 352 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= 2.38D-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= 349 349 349 349 349 MxSgAt= 23 MxSgA2= 23. 1 3.48278888e-01 -3.05580071e-01 -5.31938760e-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 0.002625262 0.011979937 0.005368609 -0.005295537 -0.000496662 -0.011868949 -0.001923387 -0.002571815 0.014798187 0.001429391 0.000135929 -0.002343929 0.006724700 -0.000014437 -0.003591107 0.004697581 -0.004111618 -0.003828688 -0.007127266 -0.009541608 0.000308834 0.003648029 0.009987832 0.005596396 0.001381555 -0.002581019 -0.001398952 -0.000251917 0.002782921 -0.002873245 -0.007566983 -0.006680412 0.000175485 0.000805867 0.000439704 0.000900198 -0.000342454 0.001403875 -0.000759438 -0.000935979 -0.001039913 -0.000075519 0.001230438 -0.001168225 -0.000018219 0.001765618 0.000620117 0.001188270 -0.001841652 -0.001944799 0.000155560 0.000365149 0.001547454 -0.001598895 0.001334710 -0.001531053 -0.001089835 -0.001417142 -0.000770799 -0.000224593 0.000661206 0.002199340 0.001363100 -0.000344215 0.000709614 -0.000697523 0.000377025 0.000645636 0.000514250 0.014798187 0.004091730 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1946.43625589633 -1946.43626031271 -0.000004416375 -1946.43626029617 0.000000016536 -1946.43626038212 -0.000000085948 -1946.43626038690 -0.000000004785 -1946.43626038747 -0.000000000568 -1946.43626038753 -0.000000000057 -1946.43626038755 -0.000000000015 -1946.43626038750 0.000000000045 -1946.43626039 9 1.942263751745e+03 -6.907492045995e+03 1.871724026861e+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) PT16261.800S 2024-09-17T10:33:31.000 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 0.188583 0.453051 -0.007345 -0.714756 0.048659 0.067627 -0.224281 -0.245767 -0.488753 -0.361536 -0.866947 0.191519 0.172309 0.187086 0.172674 0.156689 0.146615 0.153035 0.151018 0.168222 0.144721 0.240440 0.267137 -0.00000 -101.55282 -88.87645 -88.82180 -77.20085 -19.17090 -19.16683 -10.27330 -10.24730 -10.24262 -10.17849 -10.17054 -9.46730 -7.96314 -7.90964 -7.23196 -7.22209 -7.22179 -6.68329 -5.92661 -5.92330 -5.91719 -5.87395 -5.86645 -5.86607 -4.84524 -4.84490 -4.84360 -1.09404 -1.05202 -0.87480 -0.80812 -0.77765 -0.77073 -0.73583 -0.67263 -0.64966 -0.63544 -0.57675 -0.53783 -0.51521 -0.49580 -0.48782 -0.46910 -0.45813 -0.44476 -0.43210 -0.42368 -0.40890 -0.40043 -0.39638 -0.38884 -0.37397 -0.36232 -0.35128 -0.32753 -0.32071 -0.31486 -0.30885 -0.28188 -0.26154 -0.25482 -0.04058 -0.02036 -0.00031 0.00356 0.01020 0.01433 0.01669 0.02148 0.02751 0.03387 0.04042 0.04812 0.04885 0.05986 0.06243 0.06623 0.06790 0.07302 0.07555 0.08277 0.08579 0.08714 0.08899 0.09679 0.09802 0.10433 0.11274 0.11293 0.11684 0.12194 0.12531 0.13039 0.13488 0.13962 0.14593 0.15211 0.15956 0.16082 0.16657 0.16824 0.17568 0.18303 0.18632 0.19175 0.19768 0.20232 0.20384 0.21438 0.21728 0.22653 0.23054 0.23655 0.24125 0.24740 0.26485 0.26587 0.27604 0.28228 0.30113 0.30403 0.30532 0.31007 0.32255 0.32677 0.33029 0.33933 0.35116 0.35722 0.36708 0.36752 0.37375 0.38266 0.39123 0.40578 0.40688 0.41112 0.41621 0.42974 0.44386 0.46519 0.47640 0.48999 0.49956 0.50520 0.51199 0.52448 0.53104 0.54595 0.54797 0.55014 0.57761 0.59344 0.60620 0.62085 0.62941 0.63614 0.64640 0.64973 0.66312 0.66860 0.68232 0.68493 0.69011 0.70332 0.70521 0.71333 0.71524 0.73232 0.74912 0.77381 0.78319 0.79768 0.80950 0.83085 0.84543 0.85301 0.86474 0.86684 0.88065 0.89833 0.90182 0.91032 0.91698 0.92159 0.94851 0.95354 0.95994 0.97857 0.99371 1.00702 1.02519 1.02766 1.05351 1.08514 1.11220 1.12040 1.15713 1.17726 1.17786 1.19168 1.20155 1.23684 1.24394 1.25718 1.26764 1.32385 1.32639 1.34041 1.44136 1.44614 1.46075 1.48740 1.51173 1.52576 1.53289 1.54064 1.54282 1.55917 1.56529 1.58241 1.59332 1.61761 1.62451 1.63236 1.64372 1.64916 1.65784 1.67950 1.70003 1.70524 1.71501 1.71760 1.73820 1.75018 1.75343 1.76780 1.79404 1.81531 1.82624 1.84331 1.85036 1.85900 1.88713 1.91182 1.92509 1.94876 1.97252 1.99236 2.02148 2.03557 2.06558 2.08642 2.09515 2.13173 2.15865 2.16346 2.24403 2.26664 2.29407 2.32298 2.32455 2.36805 2.41470 2.44685 2.45893 2.46505 2.47274 2.47893 2.48542 2.49862 2.50626 2.53886 2.56526 2.56999 2.57611 2.59780 2.61117 2.63266 2.64001 2.64787 2.65218 2.70480 2.76376 2.78104 2.79256 2.83536 2.84374 2.86606 2.88484 2.89619 2.92279 2.98723 3.00210 3.06932 3.08417 3.09456 3.20942 3.23857 3.27049 3.29742 3.42751 3.68208 3.78765 3.80034 3.80196 3.80567 3.80876 3.82389 3.96970 4.00145 4.20739 4.21643 5.01332 5.04792 5.09621 5.10311 5.41267 5.50855 7.15984 7.91010 7.93057 9.73578 13.91389 13.96742 13.98358 17.32693 17.35526 17.37324 17.40509 17.44345 17.49012 23.73094 23.83157 23.84532 23.95636 23.97449 25.91133 26.02753 26.40297 49.87625 49.90068 163.28683 189.09244 189.12266 215.72548 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 0.160833 0.476853 -0.011690 -0.712838 0.055630 0.050642 -0.279970 -0.259929 -0.458154 -0.376683 -0.820107 0.197614 0.174677 0.190650 0.176380 0.158532 0.148121 0.152910 0.152043 0.172231 0.146870 0.239449 0.265938 -0.00000 4.24573427e-01 -2.49500578e-01 -5.39627195e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0792 -0.6342 -1.3716 1.8569 -91.1533 -90.4838 -102.9533 -5.9721 -1.2715 2.8185 3.7102 4.3797 -8.0899 -5.9721 -1.2715 2.8185 52.0149 1.5939 -11.5325 -18.0011 3.8017 -2.9776 -1.8607 2.4110 -2.4994 -2.2849 -2532.5202 -1012.7718 -738.0206 -61.2243 -16.9016 13.0138 21.6387 -11.3676 -1.4397 -601.3483 -566.3982 -294.5259 11.4344 4.8336 8.2944 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1946.4362604 2.124E-9 1.692E-5 2.101416,3.864415,-5.965831,4.2406901,1.3907585,2.1920967 C01 [X(C5H12Cl1O2P1S2)] -0.2456147 -0.3824234 -0.5719584 0.000006124 0.000028610 0.000010163 -0.000021095 0.000025663 0.000021307 0.000013106 0.000001570 -0.000045382 -0.000023954 -0.000025850 0.000053179 -0.000019062 -0.000017964 0.000030674 0.000020897 0.000008691 -0.000021493 0.000023776 0.000033412 -0.000017570 -0.000002897 0.000004578 -0.000000877 -0.000001976 -0.000002674 0.000002853 -0.000006060 -0.000006091 0.000000529 0.000019011 -0.000059314 -0.000045156 -0.000000548 -0.000001299 0.000004453 -0.000003976 -0.000002986 0.000003930 -0.000001314 -0.000000478 -0.000002361 0.000001476 0.000002059 -0.000000553 0.000002046 -0.000001692 0.000000271 0.000000071 -0.000000472 0.000002218 0.000000615 -0.000000143 0.000000180 0.000000841 -0.000000303 -0.000003079 0.000000641 0.000001286 -0.000002971 0.000001502 0.000001634 -0.000001081 -0.000004208 0.000003779 0.000004901 -0.000005015 0.000007984 0.000005863 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:-1.4678,2.7437,.6658;-1.1004,.1687,-.9626;-.0279,-.8788,2.1542;.4608,-.6705,.2852;.8213,-1.9832,-.568;1.7932,.1491,-.0494;.0127,-3.1888,-.4617;2.0345,1.4918,.473;.5779,-4.1927,-1.4428;2.0651,2.4748,-.679;-2.0928,1.0832,.2446;.0629,-3.55,.5683;-1.0267,-2.9375,-.6947;1.2666,1.748,1.2061;2.9944,1.4311,.9875;1.6211,-4.4127,-1.2078;.0044,-5.122,-1.3875;.5229,-3.8093,-2.4636;2.8246,2.1868,-1.4088;1.0946,2.5167,-1.1752;2.3036,3.4734,-.3016;-3.0752,1.2239,-.1995;-2.1563,.5287,1.1786; Gaussian 16 GINC-HAMILTON38 ALCAMI Optimization Chlormephos CONF94 gas EM64L-G16RevC.01 63 C1[X(C5H12ClO2PS2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4678,2.7437,.6658;-1.1004,.1687,-.9626;-.0279,-.8788,2.1542;.4608,-.6705,.2852;.8213,-1.9832,-.568;1.7932,.1491,-.0494;.0127,-3.1888,-.4617;2.0345,1.4918,.473;.5779,-4.1927,-1.4428;2.0651,2.4748,-.679;-2.0928,1.0832,.2446;.0629,-3.55,.5683;-1.0267,-2.9375,-.6947;1.2666,1.748,1.2061;2.9944,1.4311,.9875;1.6211,-4.4127,-1.2078;.0044,-5.122,-1.3875;.5229,-3.8093,-2.4636;2.8246,2.1868,-1.4088;1.0946,2.5167,-1.1752;2.3036,3.4734,-.3016;-3.0752,1.2239,-.1995;-2.1563,.5287,1.1786; Optimization Chlormephos CONF94 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 32 31 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 11 4 5 6 7 8 9 12 13 10 14 15 16 17 18 19 20 21 22 23 1.8235 2.1676 1.8107 1.9431 1.6065 1.5997 1.4556 1.4608 1.5132 1.0927 1.0944 1.5147 1.0922 1.0908 1.0917 1.0934 1.0918 1.092 1.0908 1.0939 1.0873 1.0881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 23 101.9178 114.4643 99.9191 106.3292 118.6627 117.746 96.9292 120.886 122.2587 107.1381 108.4855 108.7777 112.0064 111.6565 108.6759 109.1422 109.8467 105.2446 111.8622 112.1521 108.3748 110.5521 109.5799 110.7591 108.6026 108.6705 108.6225 110.5559 110.6733 109.5438 108.9574 108.6444 108.4117 115.2189 106.6337 106.6052 106.7561 110.2955 111.3329 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24.4876 152.4049 -107.2921 82.5175 -159.3027 -38.2108 -81.4379 43.6418 170.5767 77.1063 -52.8134 179.6054 176.9679 -61.9314 56.1212 -114.66 8.3199 124.79 59.6841 179.3506 -60.8289 -59.1646 60.5019 -179.6776 178.6888 -61.6446 58.1758 -57.0096 63.8098 -176.7072 -178.7784 -57.959 61.524 59.2108 -179.9697 -60.4868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00128 0.00267 0.00275 0.00284 0.00574 0.00720 0.01476 0.01655 0.04337 0.04358 0.04470 0.04476 0.04597 0.04670 0.06241 0.06361 0.06881 0.09113 0.09520 0.09610 0.10752 0.10759 0.11614 0.12262 0.12415 0.12514 0.12614 0.12905 0.13392 0.13425 0.13684 0.14495 0.15078 0.15227 0.16542 0.16657 0.16975 0.19768 0.20267 0.21782 0.24022 0.24093 0.26340 0.27363 0.28140 0.29437 0.31090 0.31578 0.32810 0.33273 0.33531 0.33585 0.33686 0.33781 0.34159 0.34312 0.34455 0.34718 0.34772 0.34881 0.37115 0.39435 0.44263 Angle between quadratic step and forces= 68.75 degrees. 1 2 0.00068790 0.00000042 0.00000016 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 3.44589 4.09610 3.42171 3.67191 3.03590 3.02299 2.75067 2.76042 2.85955 2.06483 2.06815 2.86239 2.06393 2.06123 2.06307 2.06629 2.06320 2.06351 2.06124 2.06712 2.05465 2.05620 1.77880 1.99778 1.74392 1.85580 2.07105 2.05506 1.69173 2.10986 2.13382 1.86991 1.89343 1.89853 1.95488 1.94877 1.89675 1.90489 1.91719 1.83687 1.95236 1.95742 1.89150 1.92950 1.91253 1.93311 1.89547 1.89666 1.89582 1.92956 1.93161 1.91190 1.90167 1.89620 1.89214 2.01095 1.86111 1.86061 1.86325 1.92502 1.94313 0.42739 2.65997 -1.87260 1.44020 -2.78036 -0.66691 -1.42136 0.76169 2.97712 1.34576 -0.92177 3.13471 3.08867 -1.08091 0.97950 -2.00119 0.14521 2.17800 1.04168 3.13026 -1.06166 -1.03262 1.05596 -3.13597 3.11871 -1.07590 1.01536 -0.99501 1.11369 -3.08412 -3.12027 -1.01157 1.07380 1.03342 -3.14106 -1.05569 0.00003 0.00001 -0.00003 -0.00005 -0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -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 0.00002 -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 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00032 0.00014 -0.00032 -0.00023 -0.00006 0.00009 -0.00017 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00007 0.00004 0.00008 -0.00021 -0.00005 0.00015 -0.00006 0.00012 -0.00020 0.00005 -0.00000 0.00009 -0.00002 -0.00005 -0.00006 -0.00003 0.00001 0.00004 -0.00002 -0.00000 0.00000 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00015 -0.00016 0.00013 0.00019 -0.00005 -0.00037 -0.00035 -0.00043 0.00015 0.00007 0.00020 0.00071 0.00080 0.00092 -0.00024 -0.00023 -0.00021 -0.00103 -0.00102 -0.00105 -0.00034 -0.00037 -0.00035 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00011 0.00012 0.00012 0.00014 0.00015 0.00017 0.00016 0.00017 0.00019 0.00017 0.00018 0.00020 0.00032 0.00014 -0.00032 -0.00023 -0.00006 0.00009 -0.00017 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00007 0.00004 0.00008 -0.00021 -0.00005 0.00015 -0.00006 0.00012 -0.00020 0.00005 -0.00000 0.00009 -0.00002 -0.00005 -0.00006 -0.00003 0.00001 0.00004 -0.00002 -0.00000 0.00000 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00015 -0.00016 0.00013 0.00019 -0.00005 -0.00037 -0.00035 -0.00043 0.00015 0.00007 0.00020 0.00071 0.00080 0.00092 -0.00024 -0.00023 -0.00021 -0.00103 -0.00102 -0.00105 -0.00034 -0.00037 -0.00035 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00011 0.00012 0.00012 0.00014 0.00015 0.00017 0.00016 0.00017 0.00019 0.00017 0.00018 0.00020 3.44621 4.09624 3.42140 3.67168 3.03584 3.02308 2.75050 2.76045 2.85957 2.06485 2.06816 2.86237 2.06393 2.06123 2.06307 2.06629 2.06321 2.06352 2.06125 2.06713 2.05465 2.05620 1.77887 1.99782 1.74400 1.85559 2.07101 2.05521 1.69168 2.10998 2.13362 1.86997 1.89343 1.89862 1.95486 1.94873 1.89669 1.90487 1.91719 1.83690 1.95234 1.95742 1.89150 1.92953 1.91253 1.93310 1.89547 1.89664 1.89583 1.92956 1.93164 1.91189 1.90166 1.89618 1.89215 2.01096 1.86096 1.86045 1.86338 1.92521 1.94307 0.42702 2.65962 -1.87303 1.44035 -2.78029 -0.66671 -1.42065 0.76249 2.97805 1.34552 -0.92199 3.13450 3.08765 -1.08193 0.97845 -2.00153 0.14484 2.17765 1.04168 3.13026 -1.06166 -1.03264 1.05594 -3.13598 3.11882 -1.07578 1.01548 -0.99487 1.11384 -3.08395 -3.12011 -1.01141 1.07399 1.03359 -3.14089 -1.05549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.002032 0.000688 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.394574e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 357 A 346 A 346 551 357 61 61 1147.0936966034 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 -0.0256896021 0.000000 3.068768 0.000000 4.172735 3.458661 0.000000 3.939667 2.167561 1.943090 0.000000 5.394937 2.911865 3.057963 1.606531 0.000000 4.228190 3.034327 3.037901 1.599697 2.400014 0.000000 6.217511 3.572436 3.490117 2.664676 1.455593 3.805510 0.000000 3.724364 3.693095 3.563679 2.680913 3.824985 1.460754 5.183546 0.000000 7.532895 4.697733 4.928230 3.924994 2.388864 4.719105 1.513210 6.172935 0.000000 3.789700 3.926641 4.863582 3.660089 4.629543 2.424715 6.027922 1.514709 6.873920 0.000000 1.823487 1.810693 3.429367 3.098053 4.307553 4.007492 4.814774 4.153766 6.149410 4.480743 0.000000 6.477860 4.186296 3.107812 2.920590 2.078753 4.130214 1.092659 5.414380 2.173204 6.470112 5.120382 0.000000 5.858460 3.118588 3.654106 2.883088 2.083766 4.230325 1.094416 5.509370 2.170225 6.233177 4.264411 1.776933 0.000000 2.959740 3.577666 3.078122 2.710435 4.155364 2.099992 5.359641 1.092184 6.540856 2.172391 3.556903 5.470297 5.552129 0.000000 4.662375 4.707827 3.978862 3.365896 4.335781 2.039962 5.686343 1.090754 6.585829 2.174868 5.152908 5.794896 6.171231 1.770222 0.000000 8.016591 5.334370 5.148861 4.192797 2.636622 4.709763 2.154434 6.152958 1.091728 6.922055 6.790266 2.515314 3.074130 6.626240 6.391850 0.000000 8.261501 5.421469 5.527145 4.777242 3.345351 5.724955 2.143452 7.164129 1.093435 7.903167 6.750315 2.509916 2.512983 7.450950 7.584465 1.774564 0.000000 7.529840 4.551130 5.496909 4.172790 2.649056 4.807458 2.157079 6.245828 1.091801 6.712212 6.173624 3.077553 2.508082 6.701033 6.743944 1.773991 1.774844 0.000000 4.799824 4.435862 5.498142 4.076898 4.701970 2.657804 6.140087 2.155976 6.763640 1.091961 5.303930 6.666801 6.449870 3.075276 2.518308 6.711375 7.834077 6.508778 0.000000 3.163394 3.221272 4.886262 3.562740 4.548907 2.713185 5.850883 2.156545 6.734624 1.090764 3.772331 6.396047 5.871957 2.508237 3.076542 6.949503 7.719081 6.481215 1.776519 0.000000 3.961262 4.790092 5.514445 4.573006 5.660606 3.372734 7.046925 2.144635 7.940403 1.093873 5.033805 7.423321 7.235023 2.515082 2.511996 7.967344 8.963657 7.802822 1.775574 1.772010 0.000000 2.375359 2.365571 4.387247 4.040656 5.060031 4.987928 5.392170 5.160778 6.650590 5.311999 1.087273 5.764265 4.664630 4.593627 6.188081 7.405616 7.153006 6.588348 6.098949 4.473415 5.831154 0.000000 2.375516 2.414401 2.731887 3.014170 4.269194 4.153355 4.605954 4.357533 6.053023 5.005741 1.088092 4.683241 4.098770 3.633608 5.232618 6.661906 6.571434 6.265987 5.852552 4.478979 5.545490 1.796347 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:-3.0985,-1.0073,-.075;-.2638,-.9612,-1.2496;.4177,-.4593,2.1039;.6106,.2634,.3106;2.0892,.4584,-.2867;.0989,1.7565,.0503;3.1036,-.5724,-.1218;-1.2506,2.1907,.4028;4.3388,-.1047,-.8603;-2.0079,2.5355,-.8629;-1.5231,-1.8877,-.3361;3.2912,-.7062,.9462;2.7203,-1.5125,-.5307;-1.7532,1.4097,.9775;-1.113,3.0586,1.049;4.692,.8448,-.4535;5.1336,-.8477,-.7524;4.1272,.0276,-1.9233;-1.4765,3.3018,-1.431;-2.1322,1.6518,-1.4901;-2.9996,2.9173,-.6034;-1.754,-2.77,-.928;-1.1512,-2.1587,.6499; 0.8590918 0.4204819 0.3803769 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= 2.38D-05 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 351 351 351 351 351 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1946.43626038749 -1946.43626039 1 1.942263752171e+03 -6.907492047286e+03 1.871724027726e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415315808 LenY= 1415187918 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7086 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 69 IRICut= 172 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 69 NMatS0= 69 NMatT0= 0 NMatD0= 69 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.87% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.41D-14 1.39D-09 XBig12= 1.59D+02 4.46D+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= 4.38D+01 8.28D-01. 69 vectors produced by pass 2 Test12= 2.41D-14 1.39D-09 XBig12= 6.37D-01 8.63D-02. 69 vectors produced by pass 3 Test12= 2.41D-14 1.39D-09 XBig12= 2.30D-03 6.08D-03. 69 vectors produced by pass 4 Test12= 2.41D-14 1.39D-09 XBig12= 1.25D-05 4.15D-04. 59 vectors produced by pass 5 Test12= 2.41D-14 1.39D-09 XBig12= 1.97D-08 1.41D-05. 17 vectors produced by pass 6 Test12= 2.41D-14 1.39D-09 XBig12= 2.20D-11 4.81D-07. 3 vectors produced by pass 7 Test12= 2.41D-14 1.39D-09 XBig12= 2.44D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 424 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.213 -1.742 131.543 1.265 0.492 139.100 213.322 3.413 195.167 -2.157 -2.923 238.968 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10106.900S 2024-09-17T10:55:09.000 -101.55282 -88.87645 -88.82180 -77.20085 -19.17090 -19.16683 -10.27330 -10.24730 -10.24262 -10.17849 -10.17054 -9.46730 -7.96314 -7.90964 -7.23196 -7.22209 -7.22179 -6.68329 -5.92661 -5.92330 -5.91719 -5.87395 -5.86645 -5.86607 -4.84524 -4.84490 -4.84360 -1.09404 -1.05202 -0.87480 -0.80812 -0.77765 -0.77073 -0.73583 -0.67263 -0.64966 -0.63544 -0.57675 -0.53783 -0.51521 -0.49580 -0.48782 -0.46910 -0.45813 -0.44476 -0.43210 -0.42368 -0.40890 -0.40043 -0.39638 -0.38884 -0.37397 -0.36232 -0.35128 -0.32753 -0.32071 -0.31486 -0.30885 -0.28188 -0.26154 -0.25482 -0.04058 -0.02036 -0.00031 0.00356 0.01020 0.01433 0.01669 0.02148 0.02751 0.03387 0.04042 0.04812 0.04885 0.05986 0.06243 0.06623 0.06790 0.07302 0.07555 0.08277 0.08579 0.08714 0.08899 0.09679 0.09802 0.10433 0.11274 0.11293 0.11684 0.12194 0.12531 0.13039 0.13488 0.13962 0.14593 0.15211 0.15956 0.16082 0.16657 0.16824 0.17568 0.18303 0.18632 0.19175 0.19768 0.20232 0.20384 0.21438 0.21728 0.22653 0.23054 0.23655 0.24125 0.24740 0.26485 0.26587 0.27604 0.28228 0.30113 0.30403 0.30532 0.31007 0.32255 0.32677 0.33029 0.33933 0.35116 0.35722 0.36708 0.36752 0.37375 0.38266 0.39123 0.40578 0.40688 0.41112 0.41621 0.42974 0.44386 0.46519 0.47640 0.48999 0.49956 0.50520 0.51199 0.52448 0.53104 0.54595 0.54797 0.55014 0.57761 0.59344 0.60620 0.62085 0.62941 0.63614 0.64640 0.64973 0.66312 0.66860 0.68232 0.68493 0.69011 0.70332 0.70521 0.71333 0.71524 0.73232 0.74912 0.77381 0.78319 0.79768 0.80950 0.83085 0.84543 0.85301 0.86474 0.86684 0.88065 0.89833 0.90182 0.91032 0.91698 0.92159 0.94851 0.95354 0.95994 0.97857 0.99371 1.00702 1.02519 1.02766 1.05351 1.08514 1.11220 1.12040 1.15713 1.17726 1.17786 1.19168 1.20155 1.23684 1.24394 1.25718 1.26764 1.32385 1.32639 1.34041 1.44136 1.44614 1.46075 1.48740 1.51173 1.52576 1.53289 1.54064 1.54282 1.55917 1.56529 1.58241 1.59332 1.61761 1.62451 1.63236 1.64372 1.64916 1.65784 1.67950 1.70003 1.70524 1.71501 1.71760 1.73820 1.75018 1.75343 1.76780 1.79404 1.81531 1.82624 1.84331 1.85036 1.85900 1.88713 1.91182 1.92509 1.94876 1.97252 1.99236 2.02148 2.03557 2.06558 2.08642 2.09515 2.13173 2.15865 2.16346 2.24403 2.26664 2.29407 2.32298 2.32455 2.36805 2.41470 2.44685 2.45893 2.46505 2.47274 2.47893 2.48542 2.49862 2.50626 2.53886 2.56526 2.56999 2.57611 2.59780 2.61117 2.63266 2.64001 2.64787 2.65218 2.70480 2.76376 2.78104 2.79256 2.83536 2.84374 2.86606 2.88484 2.89619 2.92279 2.98723 3.00210 3.06932 3.08417 3.09456 3.20942 3.23857 3.27049 3.29742 3.42751 3.68208 3.78765 3.80034 3.80196 3.80567 3.80876 3.82389 3.96970 4.00145 4.20739 4.21643 5.01332 5.04792 5.09621 5.10311 5.41267 5.50855 7.15984 7.91010 7.93057 9.73578 13.91389 13.96742 13.98358 17.32693 17.35526 17.37324 17.40509 17.44345 17.49012 23.73094 23.83157 23.84532 23.95636 23.97449 25.91133 26.02753 26.40297 49.87625 49.90068 163.28683 189.09244 189.12266 215.72548 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 0.160833 0.476853 -0.011691 -0.712838 0.055629 0.050642 -0.279970 -0.259929 -0.458153 -0.376683 -0.820107 0.197614 0.174677 0.190650 0.176380 0.158532 0.148121 0.152910 0.152043 0.172231 0.146870 0.239449 0.265938 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 0.160833 0.476853 -0.011691 -0.712838 0.055629 0.050642 0.092322 0.107100 0.001409 0.094461 -0.314721 -0.00000 4.24573576e-01 -2.49500697e-01 -5.39627478e-01 1.64213152e+02 -1.74191687e+00 1.31542900e+02 1.26474932e+00 4.91874542e-01 1.39099669e+02 -5.1099 -2.6208 -0.0042 -0.0033 -0.0031 5.0967 30.7685 42.4841 52.3451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1946.4362604 1.346E-9 1.692E-5 0.1760313 0.1912057 -1946.2450547 -1946.2441105 -1946.3049324 2.1014166,3.8644137,-5.9658303,4.2406911,1.3907584,2.1920965 C01 [X(C5H12Cl1O2P1S2)] -0.2456148 -0.3824235 -0.5719587 -0.1569586 -0.1425325 -0.0386091 0.1084805 -0.7544757 -0.1970541 0.0477911 -0.2028799 -0.1824595 -0.4813412 0.3081679 -0.1102289 0.1780985 -0.4904026 0.054779 -0.1965781 0.0287161 -0.3918156 -0.4157383 0.009471 0.0906428 0.0183901 -0.4842764 0.1060862 0.0080255 0.1860265 -0.9789206 2.0181123 -0.0622805 -0.185634 0.0000831 2.2048131 -0.0075968 -0.0564628 -0.1184399 2.1039525 -0.6181349 -0.0713121 0.0566742 0.039713 -1.9547895 -0.4762467 0.0972258 -0.5004293 -0.7647346 -1.2761279 -0.5959029 0.1334523 -0.6865236 -1.407388 0.0713173 0.10672 0.0115291 -0.5861785 0.2969113 0.4413475 0.1182407 0.06618 1.103636 0.2796942 0.0010376 0.0268576 0.273141 0.3959311 0.1966682 0.039208 0.4995652 0.9776315 -0.0714507 0.1752401 0.1420834 0.2450139 0.0900865 0.0124209 0.0213321 0.032963 -0.0262326 -0.0812828 0.019482 -0.071496 0.0466515 0.0412508 -0.015531 -0.0423623 -0.0589157 -0.0405463 0.09331 -0.0327351 0.1132192 -0.0071742 0.1337721 0.0698287 -0.0248528 -0.1485768 1.0446572 0.3295072 -0.1707855 0.5399325 0.1416468 0.0455827 -0.0426013 -0.0292526 -0.0063606 -0.0266838 -0.0259174 0.0123705 0.0679293 -0.0784254 -0.0953061 -0.0223391 -0.0196174 0.0691291 -0.0216176 -0.0095104 -0.0220318 0.0092912 0.0417203 0.01522 0.0174357 0.0737531 -0.0491232 -0.0057792 0.0144254 0.0432498 -0.0253595 -0.0111593 -0.0877874 -0.0372074 -0.088609 -0.0206754 -0.017891 0.0314679 -0.0840366 -0.0054913 0.0140417 -0.0918349 0.0755797 -0.0102935 0.0127009 0.0645951 -0.0099638 -0.0548213 -0.0136611 0.0365838 0.0155056 -0.0973698 0.0173238 -0.0654785 -0.0998461 -0.0260082 0.0327851 -0.007603 0.0600982 0.0613233 0.0371183 -0.0070397 0.0121239 0.0370321 0.0880523 0.0029687 0.0148222 -0.0920152 -0.0261176 0.0164152 0.0950028 0.0642926 0.0517605 -0.0439492 0.0875035 0.0139012 -0.0208709 -0.0455231 0.0188775 -0.0710708 0.0026031 0.0697652 -0.0105916 -0.0549379 0.0096026 0.0228094 0.0704835 -0.0381733 -0.0042226 -0.0717412 -0.1102098 -0.03156 -0.0133564 -0.0650809 0.0305339 -0.007826 -0.0050157 -0.0286833 0.0286469 -0.0539001 -0.0432852 -0.0207654 -0.0642639 0.0695182 0.1185168 -0.0730651 0.0148461 -0.0255749 -0.0598519 -0.0342225 0.0721111 -0.0892062 0.0280426 132.2596569|-4.2519863|163.4744217|1.0579613|3.0192089|139.1216426 0.000006123 0.000028617 0.000010166 -0.000021093 0.000025658 0.000021310 0.000013105 0.000001562 -0.000045379 -0.000023954 -0.000025810 0.000053172 -0.000019053 -0.000017969 0.000030671 0.000020893 0.000008689 -0.000021485 0.000023762 0.000033398 -0.000017572 -0.000002902 0.000004551 -0.000000883 -0.000001976 -0.000002673 0.000002850 -0.000006060 -0.000006088 0.000000529 0.000019011 -0.000059330 -0.000045160 -0.000000546 -0.000001298 0.000004456 -0.000003973 -0.000002984 0.000003930 -0.000001314 -0.000000474 -0.000002359 0.000001478 0.000002063 -0.000000552 0.000002048 -0.000001693 0.000000271 0.000000072 -0.000000471 0.000002218 0.000000615 -0.000000143 0.000000181 0.000000842 -0.000000303 -0.000003079 0.000000642 0.000001286 -0.000002970 0.000001504 0.000001639 -0.000001079 -0.000004207 0.000003782 0.000004903 -0.000005015 0.000007989 0.000005862 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:-1.4678,2.7437,.6658;-1.1004,.1687,-.9626;-.0279,-.8788,2.1542;.4608,-.6705,.2852;.8213,-1.9832,-.568;1.7932,.1491,-.0494;.0127,-3.1888,-.4617;2.0345,1.4918,.473;.5779,-4.1927,-1.4428;2.0651,2.4748,-.679;-2.0928,1.0832,.2446;.0629,-3.55,.5683;-1.0267,-2.9375,-.6947;1.2666,1.748,1.2061;2.9944,1.4311,.9875;1.6211,-4.4127,-1.2078;.0044,-5.122,-1.3875;.5229,-3.8093,-2.4636;2.8246,2.1868,-1.4088;1.0946,2.5167,-1.1752;2.3036,3.4734,-.3016;-3.0752,1.2239,-.1995;-2.1563,.5287,1.1786; Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C5H12ClO2PS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4678,2.7437,.6658;-1.1004,.1687,-.9626;-.0279,-.8788,2.1542;.4608,-.6705,.2852;.8213,-1.9832,-.568;1.7932,.1491,-.0494;.0127,-3.1888,-.4617;2.0345,1.4918,.473;.5779,-4.1927,-1.4428;2.0651,2.4748,-.679;-2.0928,1.0832,.2446;.0629,-3.55,.5683;-1.0267,-2.9375,-.6947;1.2666,1.748,1.2061;2.9944,1.4311,.9875;1.6211,-4.4127,-1.2078;.0044,-5.122,-1.3875;.5229,-3.8093,-2.4636;2.8246,2.1868,-1.4088;1.0946,2.5167,-1.1752;2.3036,3.4734,-.3016;-3.0752,1.2239,-.1995;-2.1563,.5287,1.1786; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Chlormephos CONF94 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 32 31 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 357 A 346 A 346 551 357 61 61 1147.0936966034 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 -0.0256896021 0.000000 3.068768 0.000000 4.172735 3.458661 0.000000 3.939667 2.167561 1.943090 0.000000 5.394937 2.911865 3.057963 1.606531 0.000000 4.228190 3.034327 3.037901 1.599697 2.400014 0.000000 6.217511 3.572436 3.490117 2.664676 1.455593 3.805510 0.000000 3.724364 3.693095 3.563679 2.680913 3.824985 1.460754 5.183546 0.000000 7.532895 4.697733 4.928230 3.924994 2.388864 4.719105 1.513210 6.172935 0.000000 3.789700 3.926641 4.863582 3.660089 4.629543 2.424715 6.027922 1.514709 6.873920 0.000000 1.823487 1.810693 3.429367 3.098053 4.307553 4.007492 4.814774 4.153766 6.149410 4.480743 0.000000 6.477860 4.186296 3.107812 2.920590 2.078753 4.130214 1.092659 5.414380 2.173204 6.470112 5.120382 0.000000 5.858460 3.118588 3.654106 2.883088 2.083766 4.230325 1.094416 5.509370 2.170225 6.233177 4.264411 1.776933 0.000000 2.959740 3.577666 3.078122 2.710435 4.155364 2.099992 5.359641 1.092184 6.540856 2.172391 3.556903 5.470297 5.552129 0.000000 4.662375 4.707827 3.978862 3.365896 4.335781 2.039962 5.686343 1.090754 6.585829 2.174868 5.152908 5.794896 6.171231 1.770222 0.000000 8.016591 5.334370 5.148861 4.192797 2.636622 4.709763 2.154434 6.152958 1.091728 6.922055 6.790266 2.515314 3.074130 6.626240 6.391850 0.000000 8.261501 5.421469 5.527145 4.777242 3.345351 5.724955 2.143452 7.164129 1.093435 7.903167 6.750315 2.509916 2.512983 7.450950 7.584465 1.774564 0.000000 7.529840 4.551130 5.496909 4.172790 2.649056 4.807458 2.157079 6.245828 1.091801 6.712212 6.173624 3.077553 2.508082 6.701033 6.743944 1.773991 1.774844 0.000000 4.799824 4.435862 5.498142 4.076898 4.701970 2.657804 6.140087 2.155976 6.763640 1.091961 5.303930 6.666801 6.449870 3.075276 2.518308 6.711375 7.834077 6.508778 0.000000 3.163394 3.221272 4.886262 3.562740 4.548907 2.713185 5.850883 2.156545 6.734624 1.090764 3.772331 6.396047 5.871957 2.508237 3.076542 6.949503 7.719081 6.481215 1.776519 0.000000 3.961262 4.790092 5.514445 4.573006 5.660606 3.372734 7.046925 2.144635 7.940403 1.093873 5.033805 7.423321 7.235023 2.515082 2.511996 7.967344 8.963657 7.802822 1.775574 1.772010 0.000000 2.375359 2.365571 4.387247 4.040656 5.060031 4.987928 5.392170 5.160778 6.650590 5.311999 1.087273 5.764265 4.664630 4.593627 6.188081 7.405616 7.153006 6.588348 6.098949 4.473415 5.831154 0.000000 2.375516 2.414401 2.731887 3.014170 4.269194 4.153355 4.605954 4.357533 6.053023 5.005741 1.088092 4.683241 4.098770 3.633608 5.232618 6.661906 6.571434 6.265987 5.852552 4.478979 5.545490 1.796347 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:-3.0985,-1.0073,-.075;-.2638,-.9612,-1.2496;.4177,-.4593,2.1039;.6106,.2634,.3106;2.0892,.4584,-.2867;.0989,1.7565,.0503;3.1036,-.5724,-.1218;-1.2506,2.1907,.4028;4.3388,-.1047,-.8603;-2.0079,2.5355,-.8629;-1.5231,-1.8877,-.3361;3.2912,-.7062,.9462;2.7203,-1.5125,-.5307;-1.7532,1.4097,.9775;-1.113,3.0586,1.049;4.692,.8448,-.4535;5.1336,-.8477,-.7524;4.1272,.0276,-1.9233;-1.4765,3.3018,-1.431;-2.1322,1.6518,-1.4901;-2.9996,2.9173,-.6034;-1.754,-2.77,-.928;-1.1512,-2.1587,.6499; 0.8590918 0.4204819 0.3803769 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= 2.38D-05 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 351 351 351 351 351 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1946.43626038754 -1946.43626039 1 1.942263751698e+03 -6.907492046973e+03 1.871724027886e+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. PT105.800S 2024-09-17T10:55:23.000 -101.55282 -88.87645 -88.82180 -77.20085 -19.17090 -19.16683 -10.27330 -10.24730 -10.24262 -10.17849 -10.17054 -9.46730 -7.96314 -7.90964 -7.23196 -7.22209 -7.22179 -6.68329 -5.92661 -5.92330 -5.91719 -5.87395 -5.86645 -5.86607 -4.84524 -4.84490 -4.84360 -1.09404 -1.05202 -0.87480 -0.80812 -0.77765 -0.77073 -0.73583 -0.67263 -0.64966 -0.63544 -0.57675 -0.53783 -0.51521 -0.49580 -0.48782 -0.46910 -0.45813 -0.44476 -0.43210 -0.42368 -0.40890 -0.40043 -0.39638 -0.38884 -0.37397 -0.36232 -0.35128 -0.32753 -0.32071 -0.31486 -0.30885 -0.28188 -0.26154 -0.25482 -0.04058 -0.02036 -0.00031 0.00356 0.01020 0.01433 0.01669 0.02148 0.02751 0.03387 0.04042 0.04812 0.04885 0.05986 0.06243 0.06623 0.06790 0.07302 0.07555 0.08277 0.08579 0.08714 0.08899 0.09679 0.09802 0.10433 0.11274 0.11293 0.11684 0.12194 0.12531 0.13039 0.13488 0.13962 0.14593 0.15211 0.15956 0.16082 0.16657 0.16824 0.17568 0.18303 0.18632 0.19175 0.19768 0.20232 0.20384 0.21438 0.21728 0.22653 0.23054 0.23655 0.24125 0.24740 0.26485 0.26587 0.27604 0.28228 0.30113 0.30403 0.30532 0.31007 0.32255 0.32677 0.33029 0.33933 0.35116 0.35722 0.36708 0.36752 0.37375 0.38266 0.39123 0.40578 0.40688 0.41112 0.41621 0.42974 0.44386 0.46519 0.47640 0.48999 0.49956 0.50520 0.51199 0.52448 0.53104 0.54595 0.54797 0.55014 0.57761 0.59344 0.60620 0.62085 0.62941 0.63614 0.64640 0.64973 0.66312 0.66860 0.68232 0.68493 0.69011 0.70332 0.70521 0.71333 0.71524 0.73232 0.74912 0.77381 0.78319 0.79768 0.80950 0.83085 0.84543 0.85301 0.86474 0.86684 0.88065 0.89833 0.90182 0.91032 0.91698 0.92159 0.94851 0.95354 0.95994 0.97857 0.99371 1.00702 1.02519 1.02766 1.05351 1.08514 1.11220 1.12040 1.15713 1.17726 1.17786 1.19168 1.20155 1.23684 1.24394 1.25718 1.26764 1.32385 1.32639 1.34041 1.44136 1.44614 1.46075 1.48740 1.51173 1.52576 1.53289 1.54064 1.54282 1.55917 1.56529 1.58241 1.59332 1.61761 1.62451 1.63236 1.64372 1.64916 1.65784 1.67950 1.70003 1.70524 1.71501 1.71760 1.73820 1.75018 1.75343 1.76780 1.79404 1.81531 1.82624 1.84331 1.85036 1.85900 1.88713 1.91182 1.92509 1.94876 1.97252 1.99236 2.02148 2.03557 2.06558 2.08642 2.09515 2.13173 2.15865 2.16346 2.24403 2.26664 2.29407 2.32298 2.32455 2.36805 2.41470 2.44685 2.45893 2.46505 2.47274 2.47893 2.48542 2.49862 2.50626 2.53886 2.56526 2.56999 2.57611 2.59780 2.61117 2.63266 2.64001 2.64787 2.65218 2.70480 2.76376 2.78104 2.79256 2.83536 2.84374 2.86606 2.88484 2.89619 2.92279 2.98723 3.00210 3.06932 3.08417 3.09456 3.20942 3.23857 3.27049 3.29742 3.42751 3.68208 3.78765 3.80034 3.80196 3.80567 3.80876 3.82389 3.96970 4.00145 4.20739 4.21643 5.01332 5.04792 5.09621 5.10311 5.41267 5.50855 7.15984 7.91010 7.93057 9.73578 13.91389 13.96742 13.98358 17.32693 17.35526 17.37324 17.40509 17.44345 17.49012 23.73094 23.83157 23.84532 23.95636 23.97449 25.91133 26.02753 26.40297 49.87625 49.90068 163.28683 189.09244 189.12266 215.72548 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 0.160833 0.476853 -0.011690 -0.712838 0.055630 0.050642 -0.279970 -0.259929 -0.458154 -0.376683 -0.820107 0.197614 0.174677 0.190650 0.176380 0.158532 0.148121 0.152910 0.152043 0.172231 0.146870 0.239449 0.265938 -0.00000 1.0792 -0.6342 -1.3716 1.8569 -91.1533 -90.4838 -102.9533 -5.9721 -1.2715 2.8185 3.7102 4.3797 -8.0899 -5.9721 -1.2715 2.8185 52.0149 1.5939 -11.5325 -18.0011 3.8017 -2.9776 -1.8607 2.4110 -2.4994 -2.2849 -2532.5202 -1012.7718 -738.0206 -61.2243 -16.9016 13.0138 21.6387 -11.3676 -1.4397 -601.3483 -566.3982 -294.5259 11.4344 4.8336 8.2944 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF94 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1946.4362604 RMSD=1.779e-09 Dipole=-0.2456147,-0.3824234,-0.5719583 Quadrupole=2.1014152,3.8644156,-5.9658308,4.2406898,1.3907582,2.1920968 PG=C01[X(C5H12Cl1O2P1S2)] 0 -1.4678051266 2.7436940462 0.6657893197 0 -1.1003555015 0.1686887499 -0.962605149 0 -0.0278620321 -0.8788427951 2.1542473462 0 0.4607764474 -0.6704949686 0.2851770105 0 0.8213112968 -1.9831537485 -0.5679837226 0 1.7932121971 0.1490990063 -0.049356044 0 0.0126603668 -3.1887859108 -0.4617490681 0 2.0345307561 1.4917531505 0.4729914757 0 0.5778721173 -4.1926909956 -1.4428279475 0 2.0650625127 2.4748089612 -0.6789691865 0 -2.0927833739 1.083247587 0.2445722922 0 0.0628661478 -3.5499701788 0.5682647871 0 -1.0267239747 -2.9375010973 -0.6947334893 0 1.2665568574 1.7479982842 1.2060815928 0 2.9944105062 1.4311062256 0.9874784532 0 1.62105676 -4.412716898 -1.2078307024 0 0.0043580037 -5.1220021829 -1.3874886928 0 0.5229081037 -3.8093388804 -2.463636267 0 2.8245665415 2.1868093559 -1.4087561091 0 1.0946424919 2.516743649 -1.175247309 0 2.3035634123 3.4734414272 -0.3015997208 0 -3.0752298495 1.2238833129 -0.1994797432 0 -2.1562645922 0.5287172407 1.1786016694 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C5H12ClO2PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4678,2.7437,.6658;-1.1004,.1687,-.9626;-.0279,-.8788,2.1542;.4608,-.6705,.2852;.8213,-1.9832,-.568;1.7932,.1491,-.0494;.0127,-3.1888,-.4617;2.0345,1.4918,.473;.5779,-4.1927,-1.4428;2.0651,2.4748,-.679;-2.0928,1.0832,.2446;.0629,-3.55,.5683;-1.0267,-2.9375,-.6947;1.2666,1.748,1.2061;2.9944,1.4311,.9875;1.6211,-4.4127,-1.2078;.0044,-5.122,-1.3875;.5229,-3.8093,-2.4636;2.8246,2.1868,-1.4088;1.0946,2.5167,-1.1752;2.3036,3.4734,-.3016;-3.0752,1.2239,-.1995;-2.1563,.5287,1.1786; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Chlormephos CONF94 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 32 31 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 357 A 346 A 346 551 357 61 61 1147.0936966034 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 -0.0256896021 0.000000 3.068768 0.000000 4.172735 3.458661 0.000000 3.939667 2.167561 1.943090 0.000000 5.394937 2.911865 3.057963 1.606531 0.000000 4.228190 3.034327 3.037901 1.599697 2.400014 0.000000 6.217511 3.572436 3.490117 2.664676 1.455593 3.805510 0.000000 3.724364 3.693095 3.563679 2.680913 3.824985 1.460754 5.183546 0.000000 7.532895 4.697733 4.928230 3.924994 2.388864 4.719105 1.513210 6.172935 0.000000 3.789700 3.926641 4.863582 3.660089 4.629543 2.424715 6.027922 1.514709 6.873920 0.000000 1.823487 1.810693 3.429367 3.098053 4.307553 4.007492 4.814774 4.153766 6.149410 4.480743 0.000000 6.477860 4.186296 3.107812 2.920590 2.078753 4.130214 1.092659 5.414380 2.173204 6.470112 5.120382 0.000000 5.858460 3.118588 3.654106 2.883088 2.083766 4.230325 1.094416 5.509370 2.170225 6.233177 4.264411 1.776933 0.000000 2.959740 3.577666 3.078122 2.710435 4.155364 2.099992 5.359641 1.092184 6.540856 2.172391 3.556903 5.470297 5.552129 0.000000 4.662375 4.707827 3.978862 3.365896 4.335781 2.039962 5.686343 1.090754 6.585829 2.174868 5.152908 5.794896 6.171231 1.770222 0.000000 8.016591 5.334370 5.148861 4.192797 2.636622 4.709763 2.154434 6.152958 1.091728 6.922055 6.790266 2.515314 3.074130 6.626240 6.391850 0.000000 8.261501 5.421469 5.527145 4.777242 3.345351 5.724955 2.143452 7.164129 1.093435 7.903167 6.750315 2.509916 2.512983 7.450950 7.584465 1.774564 0.000000 7.529840 4.551130 5.496909 4.172790 2.649056 4.807458 2.157079 6.245828 1.091801 6.712212 6.173624 3.077553 2.508082 6.701033 6.743944 1.773991 1.774844 0.000000 4.799824 4.435862 5.498142 4.076898 4.701970 2.657804 6.140087 2.155976 6.763640 1.091961 5.303930 6.666801 6.449870 3.075276 2.518308 6.711375 7.834077 6.508778 0.000000 3.163394 3.221272 4.886262 3.562740 4.548907 2.713185 5.850883 2.156545 6.734624 1.090764 3.772331 6.396047 5.871957 2.508237 3.076542 6.949503 7.719081 6.481215 1.776519 0.000000 3.961262 4.790092 5.514445 4.573006 5.660606 3.372734 7.046925 2.144635 7.940403 1.093873 5.033805 7.423321 7.235023 2.515082 2.511996 7.967344 8.963657 7.802822 1.775574 1.772010 0.000000 2.375359 2.365571 4.387247 4.040656 5.060031 4.987928 5.392170 5.160778 6.650590 5.311999 1.087273 5.764265 4.664630 4.593627 6.188081 7.405616 7.153006 6.588348 6.098949 4.473415 5.831154 0.000000 2.375516 2.414401 2.731887 3.014170 4.269194 4.153355 4.605954 4.357533 6.053023 5.005741 1.088092 4.683241 4.098770 3.633608 5.232618 6.661906 6.571434 6.265987 5.852552 4.478979 5.545490 1.796347 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:-3.0985,-1.0073,-.075;-.2638,-.9612,-1.2496;.4177,-.4593,2.1039;.6106,.2634,.3106;2.0892,.4584,-.2867;.0989,1.7565,.0503;3.1036,-.5724,-.1218;-1.2506,2.1907,.4028;4.3388,-.1047,-.8603;-2.0079,2.5355,-.8629;-1.5231,-1.8877,-.3361;3.2912,-.7062,.9462;2.7203,-1.5125,-.5307;-1.7532,1.4097,.9775;-1.113,3.0586,1.049;4.692,.8448,-.4535;5.1336,-.8477,-.7524;4.1272,.0276,-1.9233;-1.4765,3.3018,-1.431;-2.1322,1.6518,-1.4901;-2.9996,2.9173,-.6034;-1.754,-2.77,-.928;-1.1512,-2.1587,.6499; 0.8590918 0.4204819 0.3803769 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= 2.38D-05 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 351 351 351 351 351 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1946.43626038754 -1946.43626039 1 1.942263751698e+03 -6.907492046973e+03 1.871724027886e+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 4.7751 259.65 0.0039 0.000 60 62 -0.16987 61 62 0.66938 -1946.26077717 2 Singlet-A 5.1636 240.11 0.0504 0.000 60 62 0.65057 61 62 0.17238 61 66 -0.11443 3 Singlet-A 5.4258 228.51 0.0094 0.000 59 62 0.65120 61 63 -0.23625 4 Singlet-A 5.5376 223.89 0.0161 0.000 59 62 0.21260 61 63 0.64578 5 Singlet-A 5.7237 216.62 0.0008 0.000 60 62 -0.11701 60 63 0.68044 6 Singlet-A 6.1066 203.03 0.0109 0.000 58 62 0.10340 60 66 0.28227 61 64 -0.23652 61 66 0.55226 7 Singlet-A 6.2126 199.57 0.0053 0.000 60 66 0.28552 61 64 0.58297 61 69 -0.17870 8 Singlet-A 6.2283 199.06 0.0277 0.000 58 62 0.18994 59 63 0.64971 9 Singlet-A 6.3049 196.65 0.0094 0.000 58 62 0.12485 60 64 -0.14732 60 65 -0.10764 60 66 -0.11257 60 69 0.10357 61 65 0.60364 61 67 0.12533 61 68 -0.11233 10 Singlet-A 6.3252 196.02 0.0048 0.000 58 62 -0.22990 60 64 0.30893 60 65 0.17975 60 66 0.30918 60 67 0.13381 60 69 -0.20598 61 64 -0.15422 61 65 0.21986 61 66 -0.22847 PT5568.900S 2024-09-17T11:07:26.000 -101.55282 -88.87645 -88.82180 -77.20085 -19.17090 -19.16683 -10.27330 -10.24730 -10.24262 -10.17849 -10.17054 -9.46730 -7.96314 -7.90964 -7.23196 -7.22209 -7.22179 -6.68329 -5.92661 -5.92330 -5.91719 -5.87395 -5.86645 -5.86607 -4.84524 -4.84490 -4.84360 -1.09404 -1.05202 -0.87480 -0.80812 -0.77765 -0.77073 -0.73583 -0.67263 -0.64966 -0.63544 -0.57675 -0.53783 -0.51521 -0.49580 -0.48782 -0.46910 -0.45813 -0.44476 -0.43210 -0.42368 -0.40890 -0.40043 -0.39638 -0.38884 -0.37397 -0.36232 -0.35128 -0.32753 -0.32071 -0.31486 -0.30885 -0.28188 -0.26154 -0.25482 -0.04058 -0.02036 -0.00031 0.00356 0.01020 0.01433 0.01669 0.02148 0.02751 0.03387 0.04042 0.04812 0.04885 0.05986 0.06243 0.06623 0.06790 0.07302 0.07555 0.08277 0.08579 0.08714 0.08899 0.09679 0.09802 0.10433 0.11274 0.11293 0.11684 0.12194 0.12531 0.13039 0.13488 0.13962 0.14593 0.15211 0.15956 0.16082 0.16657 0.16824 0.17568 0.18303 0.18632 0.19175 0.19768 0.20232 0.20384 0.21438 0.21728 0.22653 0.23054 0.23655 0.24125 0.24740 0.26485 0.26587 0.27604 0.28228 0.30113 0.30403 0.30532 0.31007 0.32255 0.32677 0.33029 0.33933 0.35116 0.35722 0.36708 0.36752 0.37375 0.38266 0.39123 0.40578 0.40688 0.41112 0.41621 0.42974 0.44386 0.46519 0.47640 0.48999 0.49956 0.50520 0.51199 0.52448 0.53104 0.54595 0.54797 0.55014 0.57761 0.59344 0.60620 0.62085 0.62941 0.63614 0.64640 0.64973 0.66312 0.66860 0.68232 0.68493 0.69011 0.70332 0.70521 0.71333 0.71524 0.73232 0.74912 0.77381 0.78319 0.79768 0.80950 0.83085 0.84543 0.85301 0.86474 0.86684 0.88065 0.89833 0.90182 0.91032 0.91698 0.92159 0.94851 0.95354 0.95994 0.97857 0.99371 1.00702 1.02519 1.02766 1.05351 1.08514 1.11220 1.12040 1.15713 1.17726 1.17786 1.19168 1.20155 1.23684 1.24394 1.25718 1.26764 1.32385 1.32639 1.34041 1.44136 1.44614 1.46075 1.48740 1.51173 1.52576 1.53289 1.54064 1.54282 1.55917 1.56529 1.58241 1.59332 1.61761 1.62451 1.63236 1.64372 1.64916 1.65784 1.67950 1.70003 1.70524 1.71501 1.71760 1.73820 1.75018 1.75343 1.76780 1.79404 1.81531 1.82624 1.84331 1.85036 1.85900 1.88713 1.91182 1.92509 1.94876 1.97252 1.99236 2.02148 2.03557 2.06558 2.08642 2.09515 2.13173 2.15865 2.16346 2.24403 2.26664 2.29407 2.32298 2.32455 2.36805 2.41470 2.44685 2.45893 2.46505 2.47274 2.47893 2.48542 2.49862 2.50626 2.53886 2.56526 2.56999 2.57611 2.59780 2.61117 2.63266 2.64001 2.64787 2.65218 2.70480 2.76376 2.78104 2.79256 2.83536 2.84374 2.86606 2.88484 2.89619 2.92279 2.98723 3.00210 3.06932 3.08417 3.09456 3.20942 3.23857 3.27049 3.29742 3.42751 3.68208 3.78765 3.80034 3.80196 3.80567 3.80876 3.82389 3.96970 4.00145 4.20739 4.21643 5.01332 5.04792 5.09621 5.10311 5.41267 5.50855 7.15984 7.91010 7.93057 9.73578 13.91389 13.96742 13.98358 17.32693 17.35526 17.37324 17.40509 17.44345 17.49012 23.73094 23.83157 23.84532 23.95636 23.97449 25.91133 26.02753 26.40297 49.87625 49.90068 163.28683 189.09244 189.12266 215.72548 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 0.160833 0.476853 -0.011690 -0.712838 0.055630 0.050642 -0.279970 -0.259929 -0.458154 -0.376683 -0.820107 0.197614 0.174677 0.190650 0.176380 0.158532 0.148121 0.152910 0.152043 0.172231 0.146870 0.239449 0.265938 -0.00000 1.0792 -0.6342 -1.3716 1.8569 -91.1533 -90.4838 -102.9533 -5.9721 -1.2715 2.8185 3.7102 4.3797 -8.0899 -5.9721 -1.2715 2.8185 52.0149 1.5939 -11.5325 -18.0011 3.8017 -2.9776 -1.8607 2.4110 -2.4994 -2.2849 -2532.5202 -1012.7718 -738.0206 -61.2243 -16.9016 13.0138 21.6387 -11.3676 -1.4397 -601.3483 -566.3982 -294.5259 11.4344 4.8336 8.2944 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF94 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1946.4362604 RMSD=1.789e-09 PG=C01 [X(C5H12Cl1O2P1S2)] 0 -1.4678051266 2.7436940462 0.6657893197 0 -1.1003555015 0.1686887499 -0.962605149 0 -0.0278620321 -0.8788427951 2.1542473462 0 0.4607764474 -0.6704949686 0.2851770105 0 0.8213112968 -1.9831537485 -0.5679837226 0 1.7932121971 0.1490990063 -0.049356044 0 0.0126603668 -3.1887859108 -0.4617490681 0 2.0345307561 1.4917531505 0.4729914757 0 0.5778721173 -4.1926909956 -1.4428279475 0 2.0650625127 2.4748089612 -0.6789691865 0 -2.0927833739 1.083247587 0.2445722922 0 0.0628661478 -3.5499701788 0.5682647871 0 -1.0267239747 -2.9375010973 -0.6947334893 0 1.2665568574 1.7479982842 1.2060815928 0 2.9944105062 1.4311062256 0.9874784532 0 1.62105676 -4.412716898 -1.2078307024 0 0.0043580037 -5.1220021829 -1.3874886928 0 0.5229081037 -3.8093388804 -2.463636267 0 2.8245665415 2.1868093559 -1.4087561091 0 1.0946424919 2.516743649 -1.175247309 0 2.3035634123 3.4734414272 -0.3015997208 0 -3.0752298495 1.2238833129 -0.1994797432 0 -2.1562645922 0.5287172407 1.1786016694 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C5H12ClO2PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4678,2.7437,.6658;-1.1004,.1687,-.9626;-.0279,-.8788,2.1542;.4608,-.6705,.2852;.8213,-1.9832,-.568;1.7932,.1491,-.0494;.0127,-3.1888,-.4617;2.0345,1.4918,.473;.5779,-4.1927,-1.4428;2.0651,2.4748,-.679;-2.0928,1.0832,.2446;.0629,-3.55,.5683;-1.0267,-2.9375,-.6947;1.2666,1.748,1.2061;2.9944,1.4311,.9875;1.6211,-4.4127,-1.2078;.0044,-5.122,-1.3875;.5229,-3.8093,-2.4636;2.8246,2.1868,-1.4088;1.0946,2.5167,-1.1752;2.3036,3.4734,-.3016;-3.0752,1.2239,-.1995;-2.1563,.5287,1.1786; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Chlormephos CONF94 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 32 31 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 635 A 569 A 569 829 635 61 61 1147.0936966034 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 -0.0256896021 0.000000 3.068768 0.000000 4.172735 3.458661 0.000000 3.939667 2.167561 1.943090 0.000000 5.394937 2.911865 3.057963 1.606531 0.000000 4.228190 3.034327 3.037901 1.599697 2.400014 0.000000 6.217511 3.572436 3.490117 2.664676 1.455593 3.805510 0.000000 3.724364 3.693095 3.563679 2.680913 3.824985 1.460754 5.183546 0.000000 7.532895 4.697733 4.928230 3.924994 2.388864 4.719105 1.513210 6.172935 0.000000 3.789700 3.926641 4.863582 3.660089 4.629543 2.424715 6.027922 1.514709 6.873920 0.000000 1.823487 1.810693 3.429367 3.098053 4.307553 4.007492 4.814774 4.153766 6.149410 4.480743 0.000000 6.477860 4.186296 3.107812 2.920590 2.078753 4.130214 1.092659 5.414380 2.173204 6.470112 5.120382 0.000000 5.858460 3.118588 3.654106 2.883088 2.083766 4.230325 1.094416 5.509370 2.170225 6.233177 4.264411 1.776933 0.000000 2.959740 3.577666 3.078122 2.710435 4.155364 2.099992 5.359641 1.092184 6.540856 2.172391 3.556903 5.470297 5.552129 0.000000 4.662375 4.707827 3.978862 3.365896 4.335781 2.039962 5.686343 1.090754 6.585829 2.174868 5.152908 5.794896 6.171231 1.770222 0.000000 8.016591 5.334370 5.148861 4.192797 2.636622 4.709763 2.154434 6.152958 1.091728 6.922055 6.790266 2.515314 3.074130 6.626240 6.391850 0.000000 8.261501 5.421469 5.527145 4.777242 3.345351 5.724955 2.143452 7.164129 1.093435 7.903167 6.750315 2.509916 2.512983 7.450950 7.584465 1.774564 0.000000 7.529840 4.551130 5.496909 4.172790 2.649056 4.807458 2.157079 6.245828 1.091801 6.712212 6.173624 3.077553 2.508082 6.701033 6.743944 1.773991 1.774844 0.000000 4.799824 4.435862 5.498142 4.076898 4.701970 2.657804 6.140087 2.155976 6.763640 1.091961 5.303930 6.666801 6.449870 3.075276 2.518308 6.711375 7.834077 6.508778 0.000000 3.163394 3.221272 4.886262 3.562740 4.548907 2.713185 5.850883 2.156545 6.734624 1.090764 3.772331 6.396047 5.871957 2.508237 3.076542 6.949503 7.719081 6.481215 1.776519 0.000000 3.961262 4.790092 5.514445 4.573006 5.660606 3.372734 7.046925 2.144635 7.940403 1.093873 5.033805 7.423321 7.235023 2.515082 2.511996 7.967344 8.963657 7.802822 1.775574 1.772010 0.000000 2.375359 2.365571 4.387247 4.040656 5.060031 4.987928 5.392170 5.160778 6.650590 5.311999 1.087273 5.764265 4.664630 4.593627 6.188081 7.405616 7.153006 6.588348 6.098949 4.473415 5.831154 0.000000 2.375516 2.414401 2.731887 3.014170 4.269194 4.153355 4.605954 4.357533 6.053023 5.005741 1.088092 4.683241 4.098770 3.633608 5.232618 6.661906 6.571434 6.265987 5.852552 4.478979 5.545490 1.796347 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:-3.0985,-1.0073,-.075;-.2638,-.9612,-1.2496;.4177,-.4593,2.1039;.6106,.2634,.3106;2.0892,.4584,-.2867;.0989,1.7565,.0503;3.1036,-.5724,-.1218;-1.2506,2.1907,.4028;4.3388,-.1047,-.8603;-2.0079,2.5355,-.8629;-1.5231,-1.8877,-.3361;3.2912,-.7062,.9462;2.7203,-1.5125,-.5307;-1.7532,1.4097,.9775;-1.113,3.0586,1.049;4.692,.8448,-.4535;5.1336,-.8477,-.7524;4.1272,.0276,-1.9233;-1.4765,3.3018,-1.431;-2.1322,1.6518,-1.4901;-2.9996,2.9173,-.6034;-1.754,-2.77,-.928;-1.1512,-2.1587,.6499; 0.8590918 0.4204819 0.3803769 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= 1.35D-05 NBF= 569 NBsUse= 569 1.00D-06 EigRej= -1.00D+00 NBFU= 569 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 626 626 626 626 626 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1946.43936506741 -1946.50391344587 -0.064548378460 -1946.49857276685 0.005340679024 -1946.50674812910 -0.008175362254 -1946.50692556930 -0.000177440201 -1946.50694211624 -0.000016546941 -1946.50694312823 -0.000001011986 -1946.50694322348 -0.000000095248 -1946.50694323914 -0.000000015666 -1946.50694323963 -0.000000000487 -1946.50694323980 -0.000000000172 -1946.50694324 11 1.942022104029e+03 -6.907942537716e+03 1.872345483445e+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. PT4337.700S 2024-09-17T11:16:32.000 -101.55048 -88.87253 -88.81725 -77.18684 -19.16967 -19.16522 -10.26809 -10.24396 -10.23948 -10.17679 -10.16867 -9.46485 -7.95825 -7.90455 -7.22877 -7.22002 -7.21978 -6.66547 -5.92133 -5.91834 -5.91324 -5.86789 -5.86196 -5.86164 -4.82778 -4.82759 -4.82596 -1.08637 -1.04591 -0.86950 -0.80194 -0.77296 -0.76827 -0.72714 -0.66789 -0.64530 -0.63304 -0.57293 -0.53338 -0.51059 -0.49310 -0.48486 -0.46558 -0.45441 -0.44127 -0.43049 -0.42080 -0.40768 -0.39875 -0.39488 -0.38795 -0.37108 -0.36047 -0.34950 -0.32677 -0.31879 -0.31288 -0.30649 -0.27909 -0.25904 -0.25269 -0.03924 -0.01905 -0.00115 0.00321 0.00971 0.01343 0.01584 0.02085 0.02718 0.03269 0.03883 0.04614 0.04663 0.05866 0.06111 0.06428 0.06635 0.07065 0.07406 0.07974 0.08245 0.08457 0.08635 0.09415 0.09486 0.10234 0.10978 0.11039 0.11347 0.11858 0.12064 0.12527 0.13037 0.13457 0.14353 0.14533 0.15444 0.15704 0.16133 0.16294 0.16661 0.17862 0.17949 0.18182 0.19007 0.19295 0.19677 0.20120 0.20605 0.20848 0.22121 0.22287 0.22714 0.22958 0.23929 0.24493 0.24927 0.25136 0.25999 0.27146 0.27218 0.27636 0.27877 0.28939 0.29320 0.29772 0.30523 0.30765 0.31444 0.31693 0.31943 0.32199 0.32559 0.32791 0.33540 0.34139 0.34360 0.34749 0.35252 0.35770 0.36582 0.37279 0.37796 0.38346 0.39116 0.39885 0.40629 0.41096 0.41735 0.42136 0.42919 0.43952 0.45023 0.45306 0.46976 0.47451 0.47992 0.48744 0.49086 0.49496 0.49731 0.49954 0.51797 0.52302 0.52476 0.53794 0.54353 0.54654 0.55724 0.55969 0.56250 0.57352 0.57650 0.58673 0.59329 0.60154 0.60719 0.61363 0.61769 0.62980 0.63747 0.64069 0.64883 0.65474 0.66427 0.66624 0.67545 0.68984 0.69152 0.70196 0.70601 0.71521 0.71955 0.73224 0.73502 0.75494 0.77219 0.78990 0.79342 0.80619 0.81640 0.82646 0.83104 0.85060 0.85991 0.86760 0.86891 0.88059 0.89783 0.90351 0.91438 0.92444 0.93832 0.94711 0.95399 0.96035 0.97301 0.98147 0.99664 0.99863 1.00550 1.01443 1.02364 1.03543 1.04280 1.05202 1.05598 1.06658 1.07512 1.07943 1.08614 1.09248 1.10393 1.10837 1.11498 1.11651 1.12519 1.12998 1.13483 1.14876 1.15487 1.15865 1.16693 1.17258 1.18031 1.18367 1.18936 1.19941 1.20037 1.21205 1.21960 1.22659 1.23776 1.24575 1.25096 1.25331 1.25789 1.26363 1.27079 1.27832 1.28592 1.29261 1.30263 1.31019 1.31359 1.32774 1.33021 1.33973 1.34894 1.35517 1.36292 1.37055 1.37294 1.39040 1.39562 1.41605 1.42046 1.43410 1.44110 1.45067 1.45326 1.46863 1.48342 1.50206 1.50457 1.52071 1.53564 1.55554 1.57618 1.59726 1.62823 1.63405 1.65273 1.66896 1.67457 1.68827 1.69986 1.70783 1.72950 1.74217 1.75685 1.75888 1.78003 1.79016 1.80732 1.81131 1.82697 1.84915 1.86781 1.87273 1.88904 1.89953 1.91824 1.92471 1.96009 1.96395 1.96933 1.99314 2.00106 2.01773 2.02551 2.04072 2.05035 2.06705 2.07975 2.09425 2.10426 2.11048 2.12442 2.13291 2.14309 2.14732 2.16496 2.17928 2.19105 2.19627 2.20321 2.21934 2.23800 2.26012 2.26624 2.28253 2.29213 2.30421 2.31359 2.33400 2.34835 2.35667 2.39223 2.42796 2.43567 2.45144 2.45477 2.45739 2.49356 2.52191 2.53686 2.63497 2.65549 2.66919 2.68998 2.73311 2.76693 2.78862 2.79909 2.82919 2.86803 2.86985 2.88861 2.91655 2.92321 2.93219 2.95725 2.98608 2.99870 3.04170 3.04414 3.05283 3.06534 3.08131 3.08681 3.11050 3.14695 3.15689 3.17703 3.19472 3.19865 3.21137 3.22492 3.23367 3.23697 3.27424 3.29694 3.31055 3.33707 3.34237 3.35312 3.36823 3.38034 3.39361 3.42111 3.49456 3.54487 3.55252 3.57711 3.57858 3.60776 3.63447 3.63591 3.63714 3.65834 3.68856 3.70416 3.80864 3.81975 3.82906 3.83805 3.84627 3.84893 3.86844 3.91883 3.93735 4.06839 4.08165 4.11669 4.13909 4.16766 4.18810 4.24130 4.24863 4.26663 4.28076 4.28838 4.29491 4.30874 4.31490 4.32610 4.33851 4.35957 4.36813 4.38921 4.41848 4.43666 4.44221 4.45700 4.47419 4.48428 4.50688 4.51658 4.54268 4.57398 4.58831 4.59900 4.61721 4.63395 4.65192 4.67048 4.69963 4.71189 4.75097 4.76732 4.78685 4.80903 4.85238 4.86009 4.87848 4.93272 5.11105 5.12119 5.13567 5.16907 5.18757 5.19432 5.21790 5.22832 5.23185 5.24603 5.26037 5.29442 5.32069 5.32708 5.37220 5.39552 5.44182 5.50643 5.52149 5.53937 5.55477 5.57891 5.59794 5.62462 5.64664 5.66985 5.70506 5.73690 5.74274 5.75398 5.79430 5.81352 5.83501 5.84963 5.88552 5.98474 6.27825 6.34248 6.43419 7.11775 7.13235 7.18274 7.19933 7.20198 7.20757 7.39826 7.40722 7.41083 7.44164 7.45710 7.65952 7.71001 7.73028 7.73193 7.87034 7.88058 7.92882 7.94779 8.05337 8.14228 8.20411 8.22380 8.23651 8.24209 8.25985 8.36361 8.41320 9.99677 14.17640 14.25517 14.30841 14.38323 14.39272 14.40800 14.42469 14.46480 14.53365 14.70938 14.79638 14.87106 14.96412 17.44791 17.47766 17.52537 17.69861 17.77192 17.85985 23.95866 24.21974 24.22597 24.48526 24.48935 26.04567 26.22165 27.63570 50.16014 50.16671 164.11412 189.28905 189.32819 216.03877 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 -0.275535 -0.335388 -0.724382 1.224477 -0.437312 -0.487472 0.047811 0.089925 -0.475894 -0.502332 -0.244769 0.189851 0.179584 0.186927 0.148589 0.150841 0.150380 0.147372 0.150978 0.186575 0.151348 0.203267 0.275161 -0.00000 1.1272 -0.4366 -1.4619 1.8969 -90.5180 -89.8763 -101.9652 -5.4912 -1.4196 2.6194 3.6018 4.2435 -7.8454 -5.4912 -1.4196 2.6194 49.9066 2.4172 -11.1227 -16.7433 4.2299 -3.0307 -1.7354 2.2265 -2.4540 -2.2153 -2526.8405 -1011.0392 -733.5014 -56.0795 -16.6405 15.0257 20.9327 -10.8937 -0.8280 -600.5282 -564.8092 -294.0268 10.7545 4.5935 8.2329 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF94 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1946.5069432 RMSD=5.378e-09 Dipole=-0.1714894,-0.3808392,-0.6184941 Quadrupole=2.0804022,3.6332507,-5.7136529,3.9390132,1.2086845,2.2545513 PG=C01 [X(C5H12Cl1O2P1S2)] 0 -1.4678051266 2.7436940462 0.6657893197 0 -1.1003555015 0.1686887499 -0.962605149 0 -0.0278620321 -0.8788427951 2.1542473462 0 0.4607764474 -0.6704949686 0.2851770105 0 0.8213112968 -1.9831537485 -0.5679837226 0 1.7932121971 0.1490990063 -0.049356044 0 0.0126603668 -3.1887859108 -0.4617490681 0 2.0345307561 1.4917531505 0.4729914757 0 0.5778721173 -4.1926909956 -1.4428279475 0 2.0650625127 2.4748089612 -0.6789691865 0 -2.0927833739 1.083247587 0.2445722922 0 0.0628661478 -3.5499701788 0.5682647871 0 -1.0267239747 -2.9375010973 -0.6947334893 0 1.2665568574 1.7479982842 1.2060815928 0 2.9944105062 1.4311062256 0.9874784532 0 1.62105676 -4.412716898 -1.2078307024 0 0.0043580037 -5.1220021829 -1.3874886928 0 0.5229081037 -3.8093388804 -2.463636267 0 2.8245665415 2.1868093559 -1.4087561091 0 1.0946424919 2.516743649 -1.175247309 0 2.3035634123 3.4734414272 -0.3015997208 0 -3.0752298495 1.2238833129 -0.1994797432 0 -2.1562645922 0.5287172407 1.1786016694