Gaussian 16 GINC-HAMILTON34 ALCAMI Optimization Chlormephos CONF132 water EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 61 61 346 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(C5H12ClO2PS2)] C1[X(C5H12ClO2PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 222.60906099999994 0 1 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9778,.1127,-1.3055;-1.1199,1.0794,.8454;1.4669,-.6042,1.8873;.5583,-.0398,.29;.0517,-1.1393,-.7458;1.3615,.8433,-.7678;-.6128,-2.3376,-.2838;2.2464,1.9023,-.3365;.3468,-3.4989,-.266;3.6806,1.447,-.4093;-1.8944,1.4192,-.751;-1.0546,-2.1751,.7019;-1.4281,-2.5085,-.9835;2.0589,2.7351,-1.0122;1.9892,2.2319,.6724;-.1926,-4.4034,.0158;.7866,-3.6661,-1.2492;1.1495,-3.3477,.455;4.3352,2.2787,-.1479;3.8771,.6324,.2868;3.943,1.1185,-1.4149;-2.4961,2.3155,-.6218;-1.1521,1.6064,-1.5223; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489016/Gau-545956.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489016/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Chlormephos CONF132 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 32 31 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 11 4 5 6 7 8 9 12 13 10 14 15 16 17 18 19 20 21 22 23 1.7855 2.0922 1.8066 1.9224 1.5933 1.595 1.446 1.4459 1.5065 1.0923 1.088 1.5065 1.0887 1.0921 1.0902 1.09 1.0895 1.0901 1.0894 1.09 1.0873 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 4 2 2 2 3 3 5 4 4 5 5 5 9 9 12 6 6 6 10 10 14 7 7 7 16 16 17 8 8 8 19 19 20 1 1 1 2 2 22 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 3 5 6 5 6 6 7 8 9 12 13 12 13 13 10 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 2 22 23 22 23 23 102.1173 108.3947 106.6596 106.4855 119.2021 118.4014 96.3756 120.6794 121.0554 110.4795 110.542 105.6034 111.2058 111.3373 107.4945 110.2954 105.6483 110.6385 111.4163 111.1033 107.5775 109.115 111.3867 111.7229 107.7904 107.9738 108.7159 109.24 111.524 111.4009 107.9951 107.8509 108.7024 113.3881 107.7194 108.6685 106.6928 111.5148 108.6826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 5 5 5 12 12 12 13 13 13 6 6 6 14 14 14 15 15 15 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 11 11 11 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 5 6 1 22 23 7 7 7 8 8 8 9 12 13 10 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 -176.31 -46.8005 55.289 85.4946 -156.0885 -37.5545 -79.0598 43.9379 171.5813 81.142 -41.1438 -169.3522 -100.24 23.2844 139.258 101.8624 -137.6143 -21.4702 -175.9588 -57.0768 64.7247 60.9017 179.7837 -58.4148 -58.9487 59.9332 -178.2653 176.0765 -64.6228 57.031 59.078 178.3786 -59.9676 -60.8617 58.439 -179.9072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1162.4801661680 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 346 RedAO= T EigKep= 2.77D-05 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Berny optimization. local minimum Step number 50 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00291 0.00483 0.00615 0.00677 0.00911 0.01402 0.03062 0.05402 0.05702 0.05760 0.05797 0.05841 0.05969 0.05982 0.06288 0.08505 0.10481 0.11290 0.11449 0.12124 0.12710 0.13262 0.13580 0.14369 0.15104 0.15396 0.15781 0.15986 0.16077 0.16172 0.16248 0.16406 0.17921 0.19728 0.20065 0.22897 0.23029 0.24365 0.24606 0.26245 0.27752 0.29959 0.31426 0.32850 0.33175 0.34528 0.34622 0.34776 0.34819 0.34850 0.34890 0.34936 0.35070 0.35280 0.35439 0.36058 0.36531 0.36810 0.39560 0.40491 0.42740 0.56640 -5.19499317e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3.45138 4.03737 3.44128 3.68218 3.03381 3.03402 2.77501 2.77719 2.85179 2.06289 2.06404 2.85192 2.06422 2.06178 2.06606 2.06351 2.06444 2.06605 2.06446 2.06434 2.05443 2.05405 1.76519 1.91810 1.86916 1.84483 2.06255 2.06772 1.67525 2.12534 2.12188 1.86917 1.88709 1.89294 1.95483 1.94878 1.90868 1.86930 1.90147 1.87861 1.94614 1.95986 1.90617 1.90231 1.93375 1.93442 1.89511 1.89291 1.90447 1.90337 1.93447 1.93358 1.89253 1.89523 1.90380 2.00345 1.86138 1.86978 1.86225 1.93631 1.92952 3.06095 -0.96125 0.81066 1.48338 -2.74194 -0.63913 -1.22569 0.95003 -3.11896 1.27782 -0.88091 -3.09138 3.05788 -1.11572 0.95225 -2.81090 -0.70359 1.36134 3.13210 -1.06680 1.05011 1.06603 -3.13287 -1.01596 -1.08132 1.00296 3.11987 -3.11598 -1.03377 1.08222 1.08850 -3.11248 -0.99650 -1.05732 1.02489 3.14087 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00015 -0.00014 -0.00004 0.00003 0.00016 0.00042 -0.00000 -0.00002 -0.00007 -0.00001 -0.00001 0.00001 0.00006 0.00000 -0.00010 0.00002 -0.00001 -0.00001 -0.00000 -0.00005 -0.00001 -0.00038 0.00002 -0.00001 0.00036 -0.00004 -0.00023 -0.00006 -0.00123 0.00004 0.00013 -0.00043 0.00028 -0.00019 0.00037 -0.00017 -0.00004 -0.00030 0.00052 0.00020 -0.00035 -0.00001 0.00000 0.00022 -0.00016 0.00011 -0.00014 -0.00003 -0.00015 0.00003 0.00017 0.00001 -0.00010 0.00003 -0.00001 0.00006 -0.00002 0.00044 -0.00010 -0.00039 0.00344 0.00340 0.00346 0.00441 0.00477 0.00452 -0.00765 -0.00766 -0.00801 -0.00239 -0.00257 -0.00235 -0.00572 -0.00611 -0.00639 -0.01362 -0.01357 -0.01346 -0.00196 -0.00169 -0.00168 -0.00141 -0.00114 -0.00113 -0.00132 -0.00105 -0.00105 -0.00034 -0.00040 -0.00022 -0.00006 -0.00012 0.00006 0.00007 0.00001 0.00018 0.00003 0.00019 0.00012 0.00004 -0.00003 -0.00017 -0.00039 0.00004 0.00002 0.00007 0.00000 -0.00000 -0.00001 -0.00006 -0.00001 0.00010 -0.00002 0.00001 0.00002 0.00000 0.00006 0.00001 0.00042 -0.00006 0.00002 -0.00037 0.00006 0.00024 0.00007 0.00121 -0.00006 -0.00011 0.00044 -0.00033 0.00023 -0.00037 0.00015 0.00006 0.00028 -0.00053 -0.00019 0.00037 -0.00000 0.00000 -0.00022 0.00016 -0.00011 0.00014 0.00002 0.00015 -0.00003 -0.00017 -0.00001 0.00011 -0.00003 0.00001 -0.00007 0.00003 -0.00044 0.00010 0.00039 -0.00348 -0.00343 -0.00349 -0.00453 -0.00491 -0.00465 0.00755 0.00753 0.00791 0.00220 0.00242 0.00217 0.00603 0.00648 0.00672 0.01334 0.01330 0.01316 0.00195 0.00169 0.00167 0.00135 0.00109 0.00108 0.00127 0.00101 0.00099 0.00036 0.00043 0.00024 0.00010 0.00016 -0.00002 -0.00003 0.00003 -0.00015 0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00004 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00005 0.00003 -0.00000 -0.00002 0.00003 -0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00003 -0.00003 -0.00002 -0.00012 -0.00014 -0.00013 -0.00010 -0.00012 -0.00010 -0.00019 -0.00015 -0.00018 0.00031 0.00037 0.00032 -0.00028 -0.00027 -0.00031 -0.00000 0.00000 -0.00001 -0.00005 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 0.00003 0.00003 0.00002 0.00004 0.00004 0.00003 0.00003 0.00004 0.00003 3.45141 4.03741 3.44126 3.68217 3.03381 3.03400 2.77504 2.77723 2.85179 2.06289 2.06404 2.85191 2.06422 2.06178 2.06606 2.06351 2.06444 2.06605 2.06446 2.06434 2.05444 2.05406 1.76522 1.91807 1.86917 1.84482 2.06256 2.06773 1.67526 2.12532 2.12186 1.86919 1.88710 1.89290 1.95486 1.94878 1.90866 1.86932 1.90144 1.87859 1.94615 1.95988 1.90615 1.90231 1.93374 1.93442 1.89512 1.89291 1.90446 1.90337 1.93447 1.93357 1.89253 1.89524 1.90380 2.00346 1.86136 1.86978 1.86226 1.93632 1.92951 3.06091 -0.96128 0.81064 1.48326 -2.74208 -0.63926 -1.22578 0.94990 -3.11906 1.27763 -0.88106 -3.09156 3.05819 -1.11536 0.95257 -2.81118 -0.70385 1.36103 3.13209 -1.06680 1.05010 1.06598 -3.13291 -1.01601 -1.08137 1.00292 3.11982 -3.11595 -1.03373 1.08224 1.08854 -3.11243 -0.99646 -1.05729 1.02493 3.14090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.000839 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.741269e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 11 4 5 6 7 8 9 12 13 10 14 15 16 17 18 19 20 21 22 23 1.8264 2.1365 1.821 1.9485 1.6054 1.6055 1.4685 1.4696 1.5091 1.0916 1.0922 1.5092 1.0923 1.091 1.0933 1.092 1.0925 1.0933 1.0925 1.0924 1.0872 1.087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 101.1377 109.899 107.0949 105.7008 118.1753 118.4716 95.9848 121.773 121.5748 107.0954 108.1221 108.4576 112.0034 111.6568 109.3594 107.1028 108.946 107.6362 111.5057 112.2918 109.2153 108.9943 110.7955 110.8342 108.5819 108.4559 109.118 109.0551 110.8369 110.7857 108.4337 108.5886 109.0797 114.7894 106.649 107.1304 106.6992 110.9425 110.5531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 175.3793 -55.0756 46.4475 84.9913 -157.1018 -36.6194 -70.2268 54.4324 -178.7032 73.2138 -50.4725 -177.123 175.2036 -63.9263 54.5598 -161.0527 -40.3125 77.9989 179.456 -61.1232 60.1667 61.0792 -179.5 -58.21 -61.9554 57.4654 178.7554 -178.5323 -59.2304 62.0064 62.3664 -178.3317 -57.095 -60.58 58.7219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0258822849 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9778,.1127,-1.3055;-1.1199,1.0794,.8454;1.4669,-.6042,1.8873;.5583,-.0398,.29;.0517,-1.1393,-.7458;1.3615,.8433,-.7678;-.6128,-2.3376,-.2837;2.2464,1.9023,-.3365;.3468,-3.4989,-.266;3.6806,1.447,-.4093;-1.8944,1.4192,-.751;-1.0546,-2.1751,.7019;-1.4281,-2.5085,-.9835;2.059,2.7351,-1.0121;1.9892,2.2319,.6724;-.1926,-4.4034,.0158;.7866,-3.6661,-1.2492;1.1495,-3.3477,.455;4.3352,2.2787,-.1479;3.8772,.6324,.2868;3.9431,1.1185,-1.4149;-2.4961,2.3155,-.6218;-1.1521,1.6064,-1.5223; 0.000000 3.002105 0.000000 5.519354 3.257522 0.000000 3.882382 2.092245 1.922376 0.000000 3.325446 2.971072 3.036883 1.593255 0.000000 4.433067 2.969085 3.025950 1.594996 2.376313 0.000000 3.555516 3.634305 3.470326 2.642054 1.446015 3.774963 0.000000 5.606605 3.661430 3.440337 2.648440 3.773088 1.445945 5.114208 0.000000 5.017686 4.934254 3.777631 3.509822 2.425869 4.487316 1.506499 5.725980 0.000000 6.849648 4.975341 3.792457 3.528238 4.468959 2.423088 5.724726 1.506479 5.966324 0.000000 1.785482 1.806599 4.727901 3.037790 3.214526 3.306473 3.996810 4.189479 5.426358 5.585541 0.000000 3.600355 3.258280 3.198529 2.707473 2.095858 4.136210 1.092324 5.347929 2.157124 6.064370 3.966713 0.000000 3.062042 4.038911 4.499872 3.414955 2.030002 4.366108 1.087952 5.777226 2.155435 6.486519 3.962078 1.758212 0.000000 5.686093 4.036947 4.461943 3.412912 4.371671 2.031060 5.779416 1.088685 6.507788 2.156952 4.174802 6.061552 6.297311 0.000000 5.751010 3.320339 3.129256 2.711902 4.138897 2.096797 5.344617 1.092078 6.034878 2.155648 4.215352 5.356011 6.073823 1.759538 0.000000 5.467969 5.622168 4.548609 4.436154 3.360631 5.527827 2.129224 6.770152 1.090160 7.029197 6.114431 2.485781 2.473008 7.555432 7.015542 0.000000 5.334213 5.526489 4.435755 3.946039 2.679228 4.571335 2.157618 5.828547 1.090022 5.935069 5.770303 3.069243 2.513118 6.530791 6.318646 1.761457 0.000000 5.666425 4.990155 3.111130 3.364323 2.742992 4.370884 2.161357 5.421492 1.089483 5.490257 5.782965 2.508800 3.068786 6.323011 5.646593 1.763076 1.771226 0.000000 7.714349 5.673009 4.547601 4.453333 5.512598 3.359704 6.768387 2.130783 7.021501 1.090143 6.317487 7.043298 7.538630 2.477237 2.485733 8.073244 7.010402 6.493699 0.000000 7.056592 5.047985 3.146502 3.386232 4.340443 2.735914 5.413489 2.158813 5.462281 1.089384 5.916654 5.690023 6.294804 3.068322 2.504254 6.480362 5.512520 4.827996 1.763220 0.000000 6.994375 5.544702 4.472592 3.962929 4.548416 2.675603 5.829214 2.157768 5.964336 1.090012 5.882769 6.348622 6.495418 2.515068 3.068228 7.045673 5.734373 5.589923 1.762113 1.770987 0.000000 2.356212 2.361001 5.524948 3.963344 4.294444 4.131523 5.031175 4.768993 6.481926 6.241045 1.087251 4.898483 4.954025 4.590936 4.669016 7.131328 6.851983 6.820647 6.847801 6.654030 6.597279 0.000000 2.368764 2.425851 4.834418 2.986652 3.096950 2.733095 4.168979 3.611631 5.467083 4.961802 1.086712 4.388194 4.159198 3.441696 3.882797 6.277268 5.624320 5.809490 5.696647 5.432773 5.119600 1.766354 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:3.2081,-.6871,-.4498;.7759,-1.1025,1.2604;-1.6955,1.0129,1.4286;-.5368,.1188,.1822;.358,.9883,-.8087;-1.1964,-.8044,-.9388;1.0708,2.1518,-.3302;-2.3078,-1.6758,-.6285;.3215,3.4105,-.6819;-3.5993,-1.0664,-1.1081;1.8398,-1.7598,-.0434;1.2412,2.0811,.7464;2.0429,2.1205,-.8179;-2.097,-2.6138,-1.1394;-2.3456,-1.8849,.4427;.9114,4.2746,-.3756;.1532,3.486,-1.7562;-.6404,3.4627,-.1728;-4.4154,-1.7666,-.9288;-3.8263,-.1422,-.5779;-3.5675,-.8571,-2.1774;2.2514,-2.694,.3307;1.2778,-1.9655,-.9505; 0.7686673 0.4860848 0.3822556 -101.55210 -88.87246 -88.81830 -77.19784 -19.16862 -19.16798 -10.26195 -10.23173 -10.23112 -10.15733 -10.15707 -9.46722 -7.96014 -7.90722 -7.23176 -7.22201 -7.22170 -6.68141 -5.92374 -5.91989 -5.91421 -5.87139 -5.86401 -5.86363 -4.84334 -4.84309 -4.84154 -1.10022 -1.05607 -0.87995 -0.80857 -0.77169 -0.75978 -0.74213 -0.66292 -0.64940 -0.62768 -0.56852 -0.53564 -0.50211 -0.49907 -0.47675 -0.46232 -0.45368 -0.44745 -0.43017 -0.41971 -0.40699 -0.39120 -0.37889 -0.37789 -0.37767 -0.34434 -0.34353 -0.32626 -0.31920 -0.31533 -0.30523 -0.28621 -0.25863 -0.25610 -0.02056 -0.01287 0.00498 0.01037 0.01762 0.02278 0.02350 0.03007 0.03650 0.03861 0.04315 0.04408 0.06068 0.06191 0.06985 0.07077 0.07625 0.07922 0.08253 0.08458 0.08908 0.09500 0.09850 0.10231 0.10500 0.11067 0.11433 0.11551 0.12304 0.12542 0.12879 0.13505 0.14107 0.14923 0.15607 0.16057 0.16423 0.16559 0.17554 0.17746 0.18161 0.18954 0.19207 0.20258 0.20737 0.20902 0.21393 0.22209 0.22765 0.23095 0.23806 0.23940 0.24851 0.25727 0.26325 0.26647 0.27951 0.28077 0.28920 0.30852 0.31005 0.31385 0.32465 0.32836 0.33371 0.33742 0.34442 0.34894 0.35549 0.36038 0.36740 0.38125 0.38966 0.39617 0.42611 0.43291 0.43562 0.44118 0.45415 0.47338 0.47505 0.48304 0.48970 0.50182 0.51446 0.52951 0.53868 0.55302 0.56909 0.57665 0.58403 0.60276 0.62234 0.63119 0.63230 0.65771 0.66100 0.67079 0.67339 0.68046 0.69195 0.69982 0.71449 0.72001 0.72451 0.72806 0.74721 0.75990 0.76486 0.76680 0.78118 0.80369 0.81766 0.82926 0.84099 0.85640 0.86774 0.87933 0.88653 0.89006 0.89194 0.90441 0.92842 0.94195 0.95511 0.96394 0.97678 0.99477 1.00938 1.01760 1.03590 1.04373 1.07590 1.10257 1.11435 1.12850 1.16910 1.18039 1.19058 1.21124 1.23819 1.24938 1.25893 1.28009 1.30124 1.33675 1.34716 1.37992 1.43737 1.45326 1.47067 1.47309 1.53612 1.54207 1.54434 1.55862 1.56371 1.56934 1.58649 1.59703 1.61256 1.62747 1.63895 1.65296 1.65885 1.66547 1.66896 1.68171 1.71500 1.72475 1.73130 1.74498 1.76116 1.77914 1.78270 1.80206 1.81684 1.82462 1.83635 1.84620 1.86757 1.87965 1.90492 1.92996 1.94533 1.97235 1.98006 2.00591 2.04776 2.05658 2.09935 2.11090 2.12349 2.15943 2.18607 2.19651 2.29085 2.29194 2.31126 2.32226 2.32720 2.35775 2.43380 2.46292 2.46522 2.48235 2.48616 2.49639 2.50069 2.50630 2.52074 2.58158 2.58472 2.58667 2.59511 2.61805 2.62258 2.64784 2.65908 2.66575 2.70553 2.71946 2.77373 2.78677 2.81881 2.85374 2.86944 2.87565 2.89729 2.91275 2.92730 2.99447 3.00920 3.08625 3.09019 3.12743 3.25580 3.28489 3.29718 3.31216 3.42344 3.69211 3.80955 3.81725 3.82586 3.82684 3.83655 3.83763 3.98463 4.00964 4.24062 4.24774 5.07554 5.08692 5.09894 5.10532 5.44722 5.52185 7.15318 7.92074 7.96853 9.75491 13.92385 13.98808 13.99486 17.32959 17.35746 17.38109 17.42753 17.43407 17.51022 23.74766 23.85511 23.86674 23.98262 23.99014 25.90067 26.03604 26.41463 49.87687 49.90594 163.27633 189.10956 189.16577 215.74640 1-A. 0.1949 -2.7891 -1.8396 3.3468 -97.2382 -81.4641 -104.3724 7.5227 4.8467 -0.5517 -2.8800 12.8941 -10.0142 7.5227 4.8467 -0.5517 -24.5296 -12.4124 -18.9744 18.3626 -17.8405 -11.3620 5.1145 -4.1800 -12.0658 -4.5443 -2301.0493 -1307.8715 -622.2795 83.4933 34.6565 20.8488 -1.2765 12.2504 -2.3552 -553.5308 -487.5905 -335.3801 -4.6258 13.0724 6.3105 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:-1.6829,-.3966,-2.3382;-1.1252,1.0429,.3184;.7513,-.1648,2.8116;.5873,-.109,.8707;.4951,-1.5017,.0775;1.8077,.4898,.0164;-.514,-2.5155,.4097;2.4059,1.793,.3383;-.3804,-3.6238,-.6058;3.1582,2.2509,-.8873;-.9687,1.0581,-1.4958;-.3215,-2.866,1.4254;-1.5003,-2.0481,.3687;1.6103,2.4925,.6044;3.0625,1.6519,1.1982;-1.1137,-4.4029,-.3808;-.568,-3.2502,-1.6145;.6175,-4.067,-.5682;3.6394,3.209,-.6735;3.9315,1.5293,-1.1608;2.4786,2.3834,-1.7322;-1.5208,1.9251,-1.8497;.0742,1.1215,-1.7953; 0.000000 3.072618 0.000000 5.700780 3.345920 0.000000 3.941294 2.136486 1.948526 0.000000 3.435171 3.026297 3.054216 1.605424 0.000000 4.302771 2.999803 3.058965 1.605532 2.385920 0.000000 3.661548 3.611642 3.591051 2.686360 1.468473 3.817917 0.000000 5.355026 3.609978 3.561991 2.684864 3.817619 1.469627 5.205182 0.000000 3.887539 4.815310 4.992358 3.933244 2.395141 4.700706 1.509104 6.164142 0.000000 5.705246 4.610878 5.030915 3.907569 4.701537 2.396232 6.155084 1.509172 6.863874 0.000000 1.826394 1.821050 4.796575 3.063313 3.342231 3.212186 4.075294 3.910552 4.801938 4.338697 0.000000 4.702805 4.141361 3.220074 2.955462 2.084541 4.216678 1.091636 5.507017 2.168753 6.606033 4.934677 0.000000 3.176204 3.114016 3.818835 2.893082 2.089266 4.184189 1.092245 5.478418 2.164948 6.462169 3.661570 1.781900 0.000000 5.277364 3.109004 3.559571 2.808061 4.180288 2.096527 5.443362 1.092337 6.544962 2.163209 3.622108 5.754961 5.508867 0.000000 6.262686 4.322234 3.353395 3.055289 4.218175 2.078888 5.548016 1.091046 6.552974 2.171900 4.884787 5.649365 5.932708 1.779905 0.000000 4.495072 5.490476 5.624109 4.785087 3.348905 5.712323 2.132310 7.161966 1.093314 7.923262 5.575500 2.500385 2.501284 7.479089 7.522960 0.000000 3.147923 4.740973 5.554259 4.168675 2.655184 4.721334 2.154038 6.171787 1.091961 6.683905 4.328445 3.073991 2.499477 6.530412 6.717320 1.774425 0.000000 4.679321 5.471173 5.164095 4.211529 2.648106 4.745798 2.154896 6.193501 1.092457 6.817054 5.444494 2.509719 3.072281 6.737004 6.465637 1.773424 1.779673 0.000000 6.640666 5.327059 5.645293 4.765421 5.713255 3.350419 7.154981 2.133141 7.927860 1.093308 5.151485 7.549865 7.425595 2.502759 2.502080 8.978795 7.765868 7.879281 0.000000 6.051119 5.290982 5.363119 4.241995 4.746435 2.641371 6.211971 2.154995 6.742010 1.092464 4.934182 6.640427 6.681378 3.071076 2.516927 7.826431 6.579840 6.530842 1.773177 0.000000 5.041168 4.357695 5.488451 4.069977 4.722655 2.663415 6.127211 2.154308 6.747586 1.092400 3.700862 6.735603 6.315347 2.495130 3.076278 7.796485 6.405700 6.813701 1.774850 1.779613 0.000000 2.378109 2.374005 5.590875 3.997884 4.418319 4.076974 5.083109 4.497171 5.799947 4.788052 1.087160 5.926246 4.550643 4.018520 5.511035 6.509025 5.267538 6.490006 5.446117 5.509896 4.027298 0.000000 2.384674 2.431604 4.830726 2.980787 3.250451 2.585754 4.293645 3.231103 4.913205 3.407442 1.086957 5.140995 4.148257 3.161907 4.262881 5.824985 4.422244 5.359174 4.280990 3.930288 2.716139 1.786931 0.000000 C5H12ClO2PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:2.4391,-1.8312,.0659;.0819,-.6516,1.6448;-1.4657,2.2296,.9385;-.5882,.6918,.1247;.6579,.959,-.8517;-1.4233,-.2062,-.9115;1.8219,1.7447,-.4226;-2.7595,-.721,-.5808;2.8332,1.6866,-1.5412;-3.0401,-1.8654,-1.5237;.7169,-2.0312,.64;1.4886,2.7653,-.2251;2.2139,1.3073,.4983;-2.7651,-1.0497,.4609;-3.469,.0989,-.7024;3.7119,2.2718,-1.2573;3.1461,.6572,-1.7278;2.4199,2.1072,-2.4608;-4.0409,-2.2567,-1.3222;-3.0029,-1.5308,-2.563;-2.3162,-2.6711,-1.3818;.7007,-2.9135,1.2751;.101,-2.1848,-.2424; 0.6665153 0.5052392 0.3897630 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 353 353 353 353 353 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 346 RedAO= T EigKep= 2.56D-05 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 350 350 350 350 350 MxSgAt= 23 MxSgA2= 23. 1 7.66965456e-02 -1.09732655e+00 -7.23745595e-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 -0.008706265 -0.008192630 -0.006583965 -0.005341871 0.006519023 0.010204411 0.007742230 -0.005040188 0.012025835 -0.001224386 0.001867579 -0.002379786 0.002758638 0.001352513 -0.006498769 -0.001385209 -0.003072136 -0.007280418 -0.007473995 -0.009901615 0.002052192 0.006041213 0.010475780 0.001912139 0.002506482 -0.003624357 0.000315392 0.004119215 -0.000880936 -0.000035098 0.003760529 0.009737849 -0.001134417 0.000447177 0.001676232 0.000430314 -0.000391024 0.001026114 -0.001381918 -0.001041333 0.000123319 -0.001430644 -0.001419751 -0.001149708 0.000521954 -0.001785438 -0.001932618 0.000765784 0.000417229 0.000949865 -0.002101432 0.000936033 0.001068108 0.000806791 0.001144665 0.002361398 0.000718885 -0.000541213 -0.001419056 0.000944479 -0.000824371 -0.000617147 -0.002073641 -0.001054814 0.000078476 0.000709065 0.001316257 -0.001405866 -0.000507153 0.012025835 0.004211602 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1946.44618969965 -1946.44640264892 -0.000212949269 -1946.44640408141 -0.000001432494 -1946.44640471069 -0.000000629279 -1946.44640476686 -0.000000056166 -1946.44640476903 -0.000000002170 -1946.44640476928 -0.000000000251 -1946.44640476927 0.000000000014 -1946.44640476927 -0.000000000008 -1946.44640477 9 1.942219646943e+03 -6.908694139397e+03 1.872397758749e+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) PT83530S 2024-09-17T15:01:56.000 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 0.136424 0.371396 -0.189810 -0.326248 -0.069282 -0.088785 -0.292783 -0.269328 -0.489180 -0.449161 -0.752480 0.221116 0.205753 0.199732 0.220454 0.167988 0.163656 0.161839 0.167774 0.161151 0.162559 0.280948 0.306266 -0.00000 -101.55132 -88.87722 -88.82205 -77.20178 -19.16941 -19.16895 -10.26570 -10.23464 -10.23376 -10.16177 -10.16104 -9.46579 -7.96380 -7.90995 -7.23034 -7.22066 -7.22034 -6.68419 -5.92745 -5.92374 -5.91789 -5.87432 -5.86664 -5.86647 -4.84615 -4.84607 -4.84428 -1.09212 -1.04800 -0.86992 -0.80484 -0.77246 -0.76145 -0.73583 -0.65805 -0.64663 -0.62248 -0.57337 -0.53076 -0.51164 -0.48683 -0.47978 -0.47308 -0.44072 -0.43630 -0.42829 -0.41242 -0.40471 -0.38826 -0.38637 -0.38099 -0.36193 -0.35770 -0.35231 -0.32483 -0.31812 -0.31467 -0.30507 -0.28596 -0.26044 -0.25758 -0.02901 -0.02175 -0.00143 0.00654 0.01678 0.02071 0.02177 0.02734 0.03679 0.03975 0.04215 0.04386 0.05126 0.05824 0.06399 0.07019 0.07362 0.07663 0.08172 0.08592 0.08916 0.09316 0.09649 0.10010 0.10315 0.10613 0.10898 0.11829 0.12150 0.12536 0.13203 0.13530 0.14150 0.14311 0.14732 0.15093 0.15933 0.16658 0.17202 0.17713 0.18422 0.18746 0.18992 0.19724 0.19917 0.20740 0.21055 0.21945 0.22783 0.23596 0.23998 0.24831 0.24931 0.25417 0.26397 0.26857 0.27984 0.28347 0.28954 0.30486 0.31725 0.31950 0.32305 0.33227 0.33442 0.33706 0.34448 0.34879 0.35171 0.36230 0.36954 0.37630 0.38673 0.40291 0.40913 0.41970 0.43687 0.45149 0.45978 0.47377 0.48243 0.48718 0.49271 0.50431 0.52114 0.52468 0.54373 0.55223 0.55884 0.56455 0.57450 0.59492 0.62791 0.63923 0.64066 0.65344 0.65702 0.66168 0.67074 0.67371 0.68020 0.69328 0.70750 0.71248 0.72175 0.73327 0.74170 0.75009 0.75787 0.75987 0.78112 0.81001 0.82257 0.83246 0.84716 0.85563 0.85865 0.87848 0.88616 0.88710 0.89330 0.91475 0.92459 0.92946 0.94744 0.94930 0.96529 0.98147 1.00006 1.00523 1.03844 1.04919 1.06890 1.08946 1.09385 1.13311 1.17019 1.18787 1.20317 1.21955 1.24347 1.25505 1.26263 1.26556 1.27923 1.32478 1.33282 1.34945 1.46321 1.46461 1.49015 1.50725 1.53092 1.54137 1.54473 1.55127 1.55842 1.56788 1.57381 1.59746 1.61290 1.62606 1.63789 1.64225 1.64924 1.65439 1.66246 1.67975 1.68462 1.70128 1.71926 1.72717 1.74739 1.75286 1.76790 1.78327 1.79704 1.80569 1.83317 1.85082 1.85738 1.86453 1.87053 1.92563 1.93273 1.96163 2.01155 2.02447 2.03563 2.05972 2.07884 2.09537 2.10449 2.16375 2.17260 2.17835 2.25478 2.26838 2.30726 2.33256 2.33937 2.37372 2.42637 2.46030 2.46637 2.47283 2.47400 2.48692 2.49338 2.51107 2.53318 2.56452 2.57134 2.59162 2.59790 2.60714 2.63325 2.63971 2.64631 2.65323 2.68457 2.70140 2.78921 2.80263 2.82040 2.83933 2.86403 2.87458 2.89736 2.92118 2.92939 2.99120 2.99377 3.06620 3.07885 3.10623 3.22665 3.24962 3.27296 3.30415 3.44049 3.69874 3.80691 3.81061 3.82191 3.82275 3.82556 3.82768 3.97844 3.99284 4.21950 4.22815 5.04517 5.05999 5.10520 5.11631 5.40744 5.50621 7.14227 7.89952 7.95367 9.75093 13.90302 13.97511 13.98160 17.32929 17.33980 17.36113 17.41577 17.43008 17.49833 23.74578 23.84829 23.86943 23.96970 23.99434 25.89516 26.04504 26.40659 49.88043 49.89445 163.26854 189.08490 189.14774 215.74141 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 0.115311 0.421316 -0.179713 -0.336162 -0.058549 -0.087292 -0.235231 -0.254677 -0.563719 -0.478882 -0.789955 0.213321 0.206449 0.209192 0.215959 0.173197 0.166258 0.166381 0.172911 0.165869 0.162830 0.280944 0.314241 -0.00000 -1.98897302e-01 -1.55527927e+00 -3.23869399e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5055 -3.9531 -0.8232 4.0695 -89.6543 -93.8457 -102.3456 15.9268 2.9942 -5.0815 5.6276 1.4362 -7.0638 15.9268 2.9942 -5.0815 -19.0568 -35.5971 -13.8123 12.1859 0.2267 -20.0863 4.7896 -10.4884 -4.0368 -3.8636 -1977.9256 -1493.3164 -747.4790 114.3879 22.2799 61.8236 -46.7709 16.0033 -22.2615 -603.1770 -475.8163 -369.4423 -2.2254 10.3827 6.6846 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1946.4464048 4.132E-9 9.282E-6 0.12371,11.0703992,-11.1941092,6.0449032,-1.6281195,-4.4073385 C01 [X(C5H12Cl1O2P1S2)] 0.1983542 0.9580292 -1.2673519 0.000003086 -0.000009247 -0.000001282 0.000004501 0.000005025 -0.000006286 -0.000010008 0.000017142 -0.000004473 0.000002960 -0.000005986 0.000005166 0.000007396 0.000020595 0.000003938 -0.000008092 -0.000013869 -0.000001234 0.000003287 -0.000011826 0.000009362 0.000008001 0.000019920 -0.000017717 -0.000002736 -0.000005996 0.000018011 -0.000001760 0.000003068 -0.000003985 -0.000007270 -0.000011969 -0.000013912 -0.000003974 0.000012104 0.000016710 0.000002152 0.000003391 0.000006482 -0.000004961 0.000003842 -0.000011659 -0.000005625 0.000009536 -0.000004589 0.000004171 -0.000001807 0.000020168 0.000004600 -0.000006760 0.000014870 0.000002293 -0.000000646 0.000020018 -0.000002236 -0.000001210 -0.000012560 -0.000000767 -0.000003168 -0.000005009 -0.000000086 -0.000007550 -0.000010878 0.000000014 -0.000008818 -0.000015528 0.000005053 -0.000005768 -0.000005616 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:-1.6829,-.3966,-2.3382;-1.1252,1.0429,.3184;.7513,-.1648,2.8116;.5873,-.109,.8707;.4951,-1.5017,.0775;1.8077,.4898,.0164;-.514,-2.5155,.4097;2.4059,1.793,.3383;-.3804,-3.6238,-.6058;3.1582,2.2509,-.8873;-.9687,1.0581,-1.4958;-.3215,-2.866,1.4254;-1.5003,-2.0481,.3687;1.6103,2.4925,.6044;3.0625,1.6519,1.1982;-1.1137,-4.4029,-.3808;-.568,-3.2502,-1.6145;.6175,-4.067,-.5682;3.6394,3.209,-.6735;3.9315,1.5293,-1.1608;2.4786,2.3834,-1.7322;-1.5208,1.9251,-1.8497;.0742,1.1215,-1.7953; Gaussian 16 GINC-HAMILTON34 ALCAMI Optimization Chlormephos CONF132 water 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:-1.6829,-.3966,-2.3382;-1.1252,1.0429,.3184;.7513,-.1648,2.8116;.5873,-.109,.8707;.4951,-1.5017,.0775;1.8077,.4898,.0164;-.514,-2.5155,.4097;2.4059,1.793,.3383;-.3804,-3.6238,-.6058;3.1582,2.2509,-.8873;-.9687,1.0581,-1.4958;-.3215,-2.866,1.4254;-1.5003,-2.0481,.3687;1.6103,2.4925,.6044;3.0625,1.6519,1.1982;-1.1137,-4.4029,-.3808;-.568,-3.2502,-1.6145;.6175,-4.067,-.5682;3.6394,3.209,-.6735;3.9315,1.5293,-1.1608;2.4786,2.3834,-1.7322;-1.5208,1.9251,-1.8497;.0742,1.1215,-1.7953; Optimization Chlormephos CONF132 water 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 1.8264 2.1365 1.821 1.9485 1.6054 1.6055 1.4685 1.4696 1.5091 1.0916 1.0922 1.5092 1.0923 1.091 1.0933 1.092 1.0925 1.0933 1.0925 1.0924 1.0872 1.087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 4 2 2 2 3 3 5 4 4 5 5 5 9 9 12 6 6 6 10 10 14 7 7 7 16 16 17 8 8 8 19 19 20 1 1 1 2 2 22 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 3 5 6 5 6 6 7 8 9 12 13 12 13 13 10 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 2 22 23 22 23 23 101.1377 109.899 107.0949 105.7008 118.1753 118.4716 95.9848 121.773 121.5748 107.0954 108.1221 108.4576 112.0034 111.6568 109.3594 107.1028 108.946 107.6362 111.5057 112.2918 109.2153 108.9943 110.7955 110.8342 108.5819 108.4559 109.118 109.0551 110.8369 110.7857 108.4337 108.5886 109.0797 114.7894 106.649 107.1304 106.6992 110.9425 110.5531 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 175.3793 -55.0756 46.4475 84.9913 -157.1018 -36.6194 -70.2268 54.4324 -178.7032 73.2138 -50.4725 -177.123 175.2036 -63.9263 54.5598 -161.0527 -40.3125 77.9989 179.456 -61.1232 60.1667 61.0792 -179.5 -58.21 -61.9554 57.4654 178.7554 -178.5323 -59.2304 62.0064 62.3664 -178.3317 -57.095 -60.58 58.7219 179.9587 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00081 0.00253 0.00288 0.00305 0.00422 0.00765 0.00991 0.02017 0.04270 0.04297 0.04399 0.04420 0.04498 0.04540 0.06237 0.06334 0.06796 0.09054 0.09136 0.09335 0.09731 0.10364 0.10722 0.11256 0.12160 0.12224 0.12398 0.12402 0.13030 0.13139 0.13293 0.13710 0.13987 0.15264 0.16256 0.16501 0.16570 0.19278 0.19878 0.22042 0.22765 0.23609 0.23924 0.26217 0.26417 0.27923 0.31494 0.31731 0.33320 0.33369 0.33408 0.33585 0.33611 0.33650 0.33978 0.34212 0.34321 0.34556 0.34828 0.34892 0.35382 0.35480 0.38985 Angle between quadratic step and forces= 73.11 degrees. 1 2 0.00031767 0.00000010 0.00000003 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 3.45138 4.03737 3.44128 3.68218 3.03381 3.03402 2.77501 2.77719 2.85179 2.06289 2.06404 2.85192 2.06422 2.06178 2.06606 2.06351 2.06444 2.06605 2.06446 2.06434 2.05443 2.05405 1.76519 1.91810 1.86916 1.84483 2.06255 2.06772 1.67525 2.12534 2.12188 1.86917 1.88709 1.89294 1.95483 1.94878 1.90868 1.86930 1.90147 1.87861 1.94614 1.95986 1.90617 1.90231 1.93375 1.93442 1.89511 1.89291 1.90447 1.90337 1.93447 1.93358 1.89253 1.89523 1.90380 2.00345 1.86138 1.86978 1.86225 1.93631 1.92952 3.06095 -0.96125 0.81066 1.48338 -2.74194 -0.63913 -1.22569 0.95003 -3.11896 1.27782 -0.88091 -3.09138 3.05788 -1.11572 0.95225 -2.81090 -0.70359 1.36134 3.13210 -1.06680 1.05011 1.06603 -3.13287 -1.01596 -1.08132 1.00296 3.11987 -3.11598 -1.03377 1.08222 1.08850 -3.11248 -0.99650 -1.05732 1.02489 3.14087 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00006 0.00008 -0.00001 0.00000 -0.00000 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00006 -0.00009 0.00003 0.00001 0.00001 0.00005 0.00000 -0.00007 -0.00001 0.00004 0.00001 -0.00007 0.00006 -0.00002 -0.00003 0.00003 -0.00003 -0.00004 0.00001 0.00003 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00000 -0.00003 -0.00001 0.00012 0.00009 0.00011 -0.00014 -0.00013 -0.00016 -0.00020 -0.00028 -0.00022 -0.00059 -0.00051 -0.00055 0.00042 0.00052 0.00046 0.00035 0.00037 0.00031 0.00000 0.00001 -0.00000 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00007 0.00008 0.00008 0.00007 0.00009 0.00009 0.00008 0.00007 0.00007 0.00006 -0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00006 0.00008 -0.00001 0.00000 -0.00000 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00006 -0.00009 0.00003 0.00001 0.00001 0.00005 0.00000 -0.00007 -0.00001 0.00004 0.00001 -0.00007 0.00006 -0.00002 -0.00003 0.00003 -0.00003 -0.00004 0.00001 0.00003 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00000 -0.00003 -0.00001 0.00012 0.00009 0.00011 -0.00014 -0.00013 -0.00016 -0.00020 -0.00028 -0.00022 -0.00059 -0.00051 -0.00055 0.00042 0.00052 0.00046 0.00035 0.00037 0.00031 0.00000 0.00001 -0.00000 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00007 0.00008 0.00008 0.00007 0.00009 0.00009 0.00008 0.00007 0.00007 0.00006 3.45135 4.03738 3.44130 3.68217 3.03379 3.03401 2.77507 2.77727 2.85178 2.06290 2.06404 2.85189 2.06421 2.06178 2.06606 2.06351 2.06444 2.06605 2.06446 2.06434 2.05444 2.05406 1.76525 1.91801 1.86919 1.84484 2.06256 2.06777 1.67525 2.12527 2.12187 1.86921 1.88709 1.89288 1.95489 1.94876 1.90866 1.86933 1.90144 1.87857 1.94615 1.95989 1.90615 1.90231 1.93373 1.93443 1.89512 1.89292 1.90446 1.90336 1.93447 1.93357 1.89253 1.89524 1.90379 2.00346 1.86138 1.86981 1.86225 1.93628 1.92951 3.06106 -0.96116 0.81077 1.48324 -2.74207 -0.63929 -1.22589 0.94974 -3.11918 1.27724 -0.88142 -3.09193 3.05830 -1.11520 0.95271 -2.81055 -0.70322 1.36165 3.13210 -1.06679 1.05010 1.06597 -3.13293 -1.01603 -1.08139 1.00290 3.11980 -3.11589 -1.03368 1.08228 1.08859 -3.11239 -0.99642 -1.05725 1.02496 3.14093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.000870 0.000318 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.195051e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 11 4 5 6 7 8 9 12 13 10 14 15 16 17 18 19 20 21 22 23 1.8264 2.1365 1.821 1.9485 1.6054 1.6055 1.4685 1.4696 1.5091 1.0916 1.0922 1.5092 1.0923 1.091 1.0933 1.092 1.0925 1.0933 1.0925 1.0924 1.0872 1.087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 101.1377 109.899 107.0949 105.7008 118.1753 118.4716 95.9848 121.773 121.5748 107.0954 108.1221 108.4576 112.0034 111.6568 109.3594 107.1028 108.946 107.6362 111.5057 112.2918 109.2153 108.9943 110.7955 110.8342 108.5819 108.4559 109.118 109.0551 110.8369 110.7857 108.4337 108.5886 109.0797 114.7894 106.649 107.1304 106.6992 110.9425 110.5531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 175.3793 -55.0756 46.4475 84.9913 -157.1018 -36.6194 -70.2268 54.4324 -178.7032 73.2138 -50.4725 -177.123 175.2036 -63.9263 54.5598 -161.0527 -40.3125 77.9989 179.456 -61.1232 60.1667 61.0792 -179.5 -58.21 -61.9554 57.4654 178.7554 -178.5323 -59.2304 62.0064 62.3664 -178.3317 -57.095 -60.58 58.7219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 357 A 346 A 346 551 357 61 61 1147.6482170321 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 -0.0253674422 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.072618 0.000000 5.700780 3.345920 0.000000 3.941294 2.136486 1.948526 0.000000 3.435171 3.026297 3.054216 1.605424 0.000000 4.302771 2.999803 3.058965 1.605532 2.385920 0.000000 3.661548 3.611642 3.591051 2.686360 1.468473 3.817917 0.000000 5.355026 3.609978 3.561991 2.684864 3.817619 1.469627 5.205182 0.000000 3.887539 4.815310 4.992358 3.933244 2.395141 4.700706 1.509104 6.164142 0.000000 5.705246 4.610878 5.030915 3.907569 4.701537 2.396232 6.155084 1.509172 6.863874 0.000000 1.826394 1.821050 4.796575 3.063313 3.342231 3.212186 4.075294 3.910552 4.801938 4.338697 0.000000 4.702805 4.141361 3.220074 2.955462 2.084541 4.216678 1.091636 5.507017 2.168753 6.606033 4.934677 0.000000 3.176204 3.114016 3.818835 2.893082 2.089266 4.184189 1.092245 5.478418 2.164948 6.462169 3.661570 1.781900 0.000000 5.277364 3.109004 3.559571 2.808061 4.180288 2.096527 5.443362 1.092337 6.544962 2.163209 3.622108 5.754961 5.508867 0.000000 6.262686 4.322234 3.353395 3.055289 4.218175 2.078888 5.548016 1.091046 6.552974 2.171900 4.884787 5.649365 5.932708 1.779905 0.000000 4.495072 5.490476 5.624109 4.785087 3.348905 5.712323 2.132310 7.161966 1.093314 7.923262 5.575500 2.500385 2.501284 7.479089 7.522960 0.000000 3.147923 4.740973 5.554259 4.168675 2.655184 4.721334 2.154038 6.171787 1.091961 6.683905 4.328445 3.073991 2.499477 6.530412 6.717320 1.774425 0.000000 4.679321 5.471173 5.164095 4.211529 2.648106 4.745798 2.154896 6.193501 1.092457 6.817054 5.444494 2.509719 3.072281 6.737004 6.465637 1.773424 1.779673 0.000000 6.640666 5.327059 5.645293 4.765421 5.713255 3.350419 7.154981 2.133141 7.927860 1.093308 5.151485 7.549865 7.425595 2.502759 2.502080 8.978795 7.765868 7.879281 0.000000 6.051119 5.290982 5.363119 4.241995 4.746435 2.641371 6.211971 2.154995 6.742010 1.092464 4.934182 6.640427 6.681378 3.071076 2.516927 7.826431 6.579840 6.530842 1.773177 0.000000 5.041168 4.357695 5.488451 4.069977 4.722655 2.663415 6.127211 2.154308 6.747586 1.092400 3.700862 6.735603 6.315347 2.495130 3.076278 7.796485 6.405700 6.813701 1.774850 1.779613 0.000000 2.378109 2.374005 5.590875 3.997884 4.418319 4.076974 5.083109 4.497171 5.799947 4.788052 1.087160 5.926246 4.550643 4.018520 5.511035 6.509025 5.267538 6.490006 5.446117 5.509896 4.027298 0.000000 2.384674 2.431604 4.830726 2.980787 3.250451 2.585754 4.293645 3.231103 4.913205 3.407442 1.086957 5.140995 4.148257 3.161907 4.262881 5.824985 4.422244 5.359174 4.280990 3.930288 2.716139 1.786931 0.000000 C5H12ClO2PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:2.4391,-1.8312,.0659;.0819,-.6516,1.6448;-1.4657,2.2296,.9385;-.5882,.6918,.1247;.6579,.959,-.8517;-1.4233,-.2062,-.9115;1.8219,1.7447,-.4226;-2.7595,-.721,-.5808;2.8332,1.6866,-1.5412;-3.0401,-1.8654,-1.5237;.7169,-2.0312,.64;1.4886,2.7653,-.2251;2.2139,1.3073,.4983;-2.7651,-1.0497,.4609;-3.469,.0989,-.7024;3.7119,2.2718,-1.2573;3.1461,.6572,-1.7278;2.4199,2.1072,-2.4608;-4.0409,-2.2567,-1.3222;-3.0029,-1.5308,-2.563;-2.3162,-2.6711,-1.3818;.7007,-2.9135,1.2751;.101,-2.1848,-.2424; 0.6665153 0.5052392 0.3897630 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= 2.56D-05 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 350 350 350 350 350 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1946.44640476926 -1946.44640477 1 1.942219644786e+03 -6.908694142810e+03 1.872397764319e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415315808 LenY= 1415187918 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7086 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 69 IRICut= 172 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 1.38D+02 3.03D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.41D-14 1.39D-09 XBig12= 2.10D+01 7.23D-01. 69 vectors produced by pass 2 Test12= 2.41D-14 1.39D-09 XBig12= 2.88D-01 8.23D-02. 69 vectors produced by pass 3 Test12= 2.41D-14 1.39D-09 XBig12= 1.89D-03 5.69D-03. 69 vectors produced by pass 4 Test12= 2.41D-14 1.39D-09 XBig12= 7.96D-06 3.06D-04. 52 vectors produced by pass 5 Test12= 2.41D-14 1.39D-09 XBig12= 1.24D-08 1.20D-05. 17 vectors produced by pass 6 Test12= 2.41D-14 1.39D-09 XBig12= 1.89D-11 5.38D-07. 3 vectors produced by pass 7 Test12= 2.41D-14 1.39D-09 XBig12= 2.88D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 417 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.021 -21.811 217.080 -9.401 6.566 177.875 215.585 -29.332 230.980 -13.222 9.774 194.556 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13760.700S 2024-09-17T15:58:55.000 -101.55132 -88.87722 -88.82205 -77.20178 -19.16941 -19.16895 -10.26570 -10.23464 -10.23376 -10.16177 -10.16104 -9.46579 -7.96380 -7.90995 -7.23034 -7.22066 -7.22034 -6.68419 -5.92745 -5.92374 -5.91789 -5.87432 -5.86664 -5.86647 -4.84615 -4.84607 -4.84428 -1.09212 -1.04800 -0.86992 -0.80484 -0.77246 -0.76145 -0.73583 -0.65805 -0.64663 -0.62248 -0.57337 -0.53076 -0.51164 -0.48683 -0.47978 -0.47308 -0.44072 -0.43630 -0.42829 -0.41242 -0.40471 -0.38826 -0.38637 -0.38099 -0.36193 -0.35770 -0.35231 -0.32483 -0.31812 -0.31467 -0.30507 -0.28596 -0.26044 -0.25758 -0.02901 -0.02175 -0.00143 0.00654 0.01678 0.02071 0.02177 0.02734 0.03679 0.03975 0.04215 0.04386 0.05126 0.05824 0.06399 0.07019 0.07362 0.07663 0.08172 0.08592 0.08916 0.09316 0.09649 0.10010 0.10315 0.10613 0.10898 0.11829 0.12150 0.12536 0.13203 0.13530 0.14150 0.14311 0.14732 0.15093 0.15933 0.16658 0.17202 0.17713 0.18422 0.18746 0.18992 0.19724 0.19917 0.20740 0.21055 0.21945 0.22783 0.23596 0.23998 0.24831 0.24931 0.25417 0.26397 0.26857 0.27984 0.28347 0.28954 0.30486 0.31725 0.31950 0.32305 0.33227 0.33442 0.33706 0.34448 0.34879 0.35171 0.36230 0.36954 0.37630 0.38673 0.40291 0.40913 0.41970 0.43687 0.45149 0.45978 0.47377 0.48243 0.48718 0.49271 0.50431 0.52114 0.52468 0.54373 0.55223 0.55884 0.56455 0.57450 0.59492 0.62791 0.63923 0.64066 0.65344 0.65702 0.66168 0.67074 0.67371 0.68020 0.69328 0.70750 0.71248 0.72175 0.73327 0.74170 0.75009 0.75787 0.75987 0.78112 0.81001 0.82257 0.83246 0.84716 0.85563 0.85865 0.87848 0.88616 0.88710 0.89330 0.91475 0.92459 0.92946 0.94744 0.94930 0.96529 0.98147 1.00006 1.00523 1.03844 1.04919 1.06890 1.08946 1.09385 1.13311 1.17019 1.18787 1.20317 1.21955 1.24347 1.25505 1.26263 1.26556 1.27923 1.32478 1.33282 1.34945 1.46321 1.46461 1.49015 1.50725 1.53092 1.54137 1.54473 1.55127 1.55842 1.56788 1.57381 1.59746 1.61290 1.62606 1.63789 1.64225 1.64924 1.65439 1.66246 1.67975 1.68462 1.70128 1.71926 1.72717 1.74739 1.75286 1.76790 1.78327 1.79704 1.80569 1.83317 1.85082 1.85738 1.86453 1.87053 1.92563 1.93273 1.96163 2.01155 2.02447 2.03563 2.05972 2.07884 2.09537 2.10449 2.16375 2.17260 2.17835 2.25478 2.26838 2.30726 2.33256 2.33937 2.37372 2.42637 2.46030 2.46637 2.47283 2.47400 2.48692 2.49338 2.51107 2.53318 2.56452 2.57134 2.59162 2.59790 2.60714 2.63325 2.63971 2.64631 2.65323 2.68457 2.70140 2.78921 2.80263 2.82040 2.83933 2.86403 2.87458 2.89736 2.92118 2.92939 2.99120 2.99377 3.06620 3.07885 3.10623 3.22665 3.24962 3.27296 3.30415 3.44049 3.69874 3.80691 3.81061 3.82191 3.82275 3.82556 3.82768 3.97844 3.99284 4.21950 4.22815 5.04517 5.05999 5.10520 5.11631 5.40744 5.50621 7.14227 7.89952 7.95367 9.75093 13.90302 13.97511 13.98160 17.32929 17.33980 17.36113 17.41577 17.43008 17.49833 23.74578 23.84829 23.86943 23.96970 23.99434 25.89516 26.04504 26.40659 49.88043 49.89445 163.26854 189.08490 189.14774 215.74141 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 0.115311 0.421316 -0.179713 -0.336161 -0.058549 -0.087292 -0.235231 -0.254677 -0.563719 -0.478882 -0.789955 0.213321 0.206449 0.209192 0.215959 0.173197 0.166258 0.166381 0.172911 0.165869 0.162830 0.280944 0.314241 -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 0.115311 0.421316 -0.179713 -0.336161 -0.058549 -0.087292 0.184539 0.170475 -0.057883 0.022728 -0.194771 -0.00000 -1.98896979e-01 -1.55527950e+00 -3.23870164e-01 2.11021373e+02 -2.18108000e+01 2.17079565e+02 -9.40065066e+00 6.56604890e+00 1.77874811e+02 -15.9921 0.0012 0.0019 0.0025 3.7835 13.4570 23.7819 40.7778 50.0525 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2544 39.1939 49.8901 66.9738 73.9277 89.8719 99.2374 143.1486 149.3824 204.4216 227.1941 262.6304 270.6522 283.0976 304.4063 319.7928 362.3378 368.7860 464.2603 473.0381 618.5903 636.2805 679.7508 759.4112 795.2269 824.7166 829.2641 863.7911 931.9148 967.6290 1003.9265 1033.6561 1117.3294 1121.2600 1167.4465 1170.7732 1191.6860 1285.9852 1307.0041 1313.5684 1393.4939 1394.6717 1418.4872 1420.0719 1427.8973 1462.8306 1464.6909 1477.7875 1479.5112 1505.0934 1506.6856 3036.0078 3037.3697 3054.9525 3058.8463 3099.4550 3100.3334 3107.0295 3107.2004 3107.6684 3122.0462 3123.5151 3182.1766 3.3518 5.2497 2.5451 3.7113 3.3431 5.0491 2.5459 4.9333 4.7655 3.5414 2.6878 1.2822 2.6170 2.5729 3.8302 4.8820 5.7620 6.7311 6.3584 9.1928 11.5526 9.2470 7.3903 4.1120 4.8262 1.0918 1.1097 1.4741 9.8865 3.0045 2.2743 4.6955 2.0685 2.0587 1.5107 1.5269 1.0203 1.1127 1.0950 1.0950 1.2078 1.2084 1.3063 1.2850 1.0780 1.0370 1.0372 1.0603 1.0553 1.0829 1.0832 1.0348 1.0349 1.0573 1.0582 1.1066 1.1056 1.0607 1.0962 1.1019 1.1077 1.1091 1.1148 0.0010 0.0048 0.0037 0.0098 0.0108 0.0240 0.0148 0.0596 0.0627 0.0872 0.0817 0.0521 0.1129 0.1215 0.2091 0.2942 0.4457 0.5394 0.8075 1.2120 2.6046 2.2057 2.0119 1.3972 1.7982 0.4375 0.4496 0.6480 5.0588 1.6574 1.3505 2.9558 1.5215 1.5250 1.2131 1.2331 0.8537 1.0842 1.1021 1.1132 1.3818 1.3849 1.5487 1.5268 1.2949 1.3074 1.3109 1.3643 1.3611 1.4453 1.4488 5.6195 5.6253 5.8139 5.8338 6.2634 6.2613 6.0331 6.2356 6.2697 6.3615 6.3754 6.6512 0.5806 3.3724 0.4951 2.6719 7.6994 1.5634 3.2981 11.4449 7.2754 6.1634 3.2442 0.7805 4.3295 10.5441 10.3741 8.0929 16.1632 22.4942 9.6457 174.9840 411.6378 80.5298 70.4655 7.7593 373.6353 3.6094 9.9471 18.7665 1071.5851 112.5216 214.9324 28.6491 4.0110 26.1590 6.0660 20.3576 0.9913 76.4902 2.9334 3.8453 0.3115 2.6879 30.2039 18.3969 12.0870 14.7793 14.8178 3.9319 3.4072 6.9150 21.1050 17.8624 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AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6829,-.3966,-2.3382;-1.1252,1.0429,.3184;.7513,-.1648,2.8116;.5873,-.109,.8707;.4951,-1.5017,.0775;1.8077,.4898,.0164;-.514,-2.5155,.4097;2.4059,1.793,.3383;-.3804,-3.6238,-.6058;3.1582,2.2509,-.8873;-.9687,1.0581,-1.4958;-.3215,-2.866,1.4254;-1.5003,-2.0481,.3687;1.6103,2.4925,.6044;3.0625,1.6519,1.1982;-1.1137,-4.4029,-.3808;-.568,-3.2502,-1.6145;.6175,-4.067,-.5682;3.6394,3.209,-.6735;3.9315,1.5293,-1.1608;2.4786,2.3834,-1.7322;-1.5208,1.9251,-1.8497;.0742,1.1215,-1.7953; Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C5H12ClO2PS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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:-1.6829,-.3966,-2.3382;-1.1252,1.0429,.3184;.7513,-.1648,2.8116;.5873,-.109,.8707;.4951,-1.5017,.0775;1.8077,.4898,.0164;-.514,-2.5155,.4097;2.4059,1.793,.3383;-.3804,-3.6238,-.6058;3.1582,2.2509,-.8873;-.9687,1.0581,-1.4958;-.3215,-2.866,1.4254;-1.5003,-2.0481,.3687;1.6103,2.4925,.6044;3.0625,1.6519,1.1982;-1.1137,-4.4029,-.3808;-.568,-3.2502,-1.6145;.6175,-4.067,-.5682;3.6394,3.209,-.6735;3.9315,1.5293,-1.1608;2.4786,2.3834,-1.7322;-1.5208,1.9251,-1.8497;.0742,1.1215,-1.7953; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Chlormephos CONF132 water 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 1147.6482170321 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 -0.0253674422 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.072618 0.000000 5.700780 3.345920 0.000000 3.941294 2.136486 1.948526 0.000000 3.435171 3.026297 3.054216 1.605424 0.000000 4.302771 2.999803 3.058965 1.605532 2.385920 0.000000 3.661548 3.611642 3.591051 2.686360 1.468473 3.817917 0.000000 5.355026 3.609978 3.561991 2.684864 3.817619 1.469627 5.205182 0.000000 3.887539 4.815310 4.992358 3.933244 2.395141 4.700706 1.509104 6.164142 0.000000 5.705246 4.610878 5.030915 3.907569 4.701537 2.396232 6.155084 1.509172 6.863874 0.000000 1.826394 1.821050 4.796575 3.063313 3.342231 3.212186 4.075294 3.910552 4.801938 4.338697 0.000000 4.702805 4.141361 3.220074 2.955462 2.084541 4.216678 1.091636 5.507017 2.168753 6.606033 4.934677 0.000000 3.176204 3.114016 3.818835 2.893082 2.089266 4.184189 1.092245 5.478418 2.164948 6.462169 3.661570 1.781900 0.000000 5.277364 3.109004 3.559571 2.808061 4.180288 2.096527 5.443362 1.092337 6.544962 2.163209 3.622108 5.754961 5.508867 0.000000 6.262686 4.322234 3.353395 3.055289 4.218175 2.078888 5.548016 1.091046 6.552974 2.171900 4.884787 5.649365 5.932708 1.779905 0.000000 4.495072 5.490476 5.624109 4.785087 3.348905 5.712323 2.132310 7.161966 1.093314 7.923262 5.575500 2.500385 2.501284 7.479089 7.522960 0.000000 3.147923 4.740973 5.554259 4.168675 2.655184 4.721334 2.154038 6.171787 1.091961 6.683905 4.328445 3.073991 2.499477 6.530412 6.717320 1.774425 0.000000 4.679321 5.471173 5.164095 4.211529 2.648106 4.745798 2.154896 6.193501 1.092457 6.817054 5.444494 2.509719 3.072281 6.737004 6.465637 1.773424 1.779673 0.000000 6.640666 5.327059 5.645293 4.765421 5.713255 3.350419 7.154981 2.133141 7.927860 1.093308 5.151485 7.549865 7.425595 2.502759 2.502080 8.978795 7.765868 7.879281 0.000000 6.051119 5.290982 5.363119 4.241995 4.746435 2.641371 6.211971 2.154995 6.742010 1.092464 4.934182 6.640427 6.681378 3.071076 2.516927 7.826431 6.579840 6.530842 1.773177 0.000000 5.041168 4.357695 5.488451 4.069977 4.722655 2.663415 6.127211 2.154308 6.747586 1.092400 3.700862 6.735603 6.315347 2.495130 3.076278 7.796485 6.405700 6.813701 1.774850 1.779613 0.000000 2.378109 2.374005 5.590875 3.997884 4.418319 4.076974 5.083109 4.497171 5.799947 4.788052 1.087160 5.926246 4.550643 4.018520 5.511035 6.509025 5.267538 6.490006 5.446117 5.509896 4.027298 0.000000 2.384674 2.431604 4.830726 2.980787 3.250451 2.585754 4.293645 3.231103 4.913205 3.407442 1.086957 5.140995 4.148257 3.161907 4.262881 5.824985 4.422244 5.359174 4.280990 3.930288 2.716139 1.786931 0.000000 C5H12ClO2PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:2.4391,-1.8312,.0659;.0819,-.6516,1.6448;-1.4657,2.2296,.9385;-.5882,.6918,.1247;.6579,.959,-.8517;-1.4233,-.2062,-.9115;1.8219,1.7447,-.4226;-2.7595,-.721,-.5808;2.8332,1.6866,-1.5412;-3.0401,-1.8654,-1.5237;.7169,-2.0312,.64;1.4886,2.7653,-.2251;2.2139,1.3073,.4983;-2.7651,-1.0497,.4609;-3.469,.0989,-.7024;3.7119,2.2718,-1.2573;3.1461,.6572,-1.7278;2.4199,2.1072,-2.4608;-4.0409,-2.2567,-1.3222;-3.0029,-1.5308,-2.563;-2.3162,-2.6711,-1.3818;.7007,-2.9135,1.2751;.101,-2.1848,-.2424; 0.6665153 0.5052392 0.3897630 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= 2.56D-05 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 350 350 350 350 350 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1946.44640476929 -1946.44640477 1 1.942219647469e+03 -6.908694140996e+03 1.872397759822e+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. PT301.400S 2024-09-17T16:00:12.000 -101.55132 -88.87722 -88.82205 -77.20178 -19.16941 -19.16895 -10.26570 -10.23464 -10.23376 -10.16177 -10.16104 -9.46579 -7.96380 -7.90995 -7.23034 -7.22066 -7.22034 -6.68419 -5.92745 -5.92374 -5.91789 -5.87432 -5.86664 -5.86647 -4.84615 -4.84607 -4.84428 -1.09212 -1.04800 -0.86992 -0.80484 -0.77246 -0.76145 -0.73583 -0.65805 -0.64663 -0.62248 -0.57337 -0.53076 -0.51164 -0.48683 -0.47978 -0.47308 -0.44072 -0.43630 -0.42829 -0.41242 -0.40471 -0.38826 -0.38637 -0.38099 -0.36193 -0.35770 -0.35231 -0.32483 -0.31812 -0.31467 -0.30507 -0.28596 -0.26044 -0.25758 -0.02901 -0.02175 -0.00143 0.00654 0.01678 0.02071 0.02177 0.02734 0.03679 0.03975 0.04215 0.04386 0.05126 0.05824 0.06399 0.07019 0.07362 0.07663 0.08172 0.08592 0.08916 0.09316 0.09649 0.10010 0.10315 0.10613 0.10898 0.11829 0.12150 0.12536 0.13203 0.13530 0.14150 0.14311 0.14732 0.15093 0.15933 0.16658 0.17202 0.17713 0.18422 0.18746 0.18992 0.19724 0.19917 0.20740 0.21055 0.21945 0.22783 0.23596 0.23998 0.24831 0.24931 0.25417 0.26397 0.26857 0.27984 0.28347 0.28954 0.30486 0.31725 0.31950 0.32305 0.33227 0.33442 0.33706 0.34448 0.34879 0.35171 0.36230 0.36954 0.37630 0.38673 0.40291 0.40913 0.41970 0.43687 0.45149 0.45978 0.47377 0.48243 0.48718 0.49271 0.50431 0.52114 0.52468 0.54373 0.55223 0.55884 0.56455 0.57450 0.59492 0.62791 0.63923 0.64066 0.65344 0.65702 0.66168 0.67074 0.67371 0.68020 0.69328 0.70750 0.71248 0.72175 0.73327 0.74170 0.75009 0.75787 0.75987 0.78112 0.81001 0.82257 0.83246 0.84716 0.85563 0.85865 0.87848 0.88616 0.88710 0.89330 0.91475 0.92459 0.92946 0.94744 0.94930 0.96529 0.98147 1.00006 1.00523 1.03844 1.04919 1.06890 1.08946 1.09385 1.13311 1.17019 1.18787 1.20317 1.21955 1.24347 1.25505 1.26263 1.26556 1.27923 1.32478 1.33282 1.34945 1.46321 1.46461 1.49015 1.50725 1.53092 1.54137 1.54473 1.55127 1.55842 1.56788 1.57381 1.59746 1.61290 1.62606 1.63789 1.64225 1.64924 1.65439 1.66246 1.67975 1.68462 1.70128 1.71926 1.72717 1.74739 1.75286 1.76790 1.78327 1.79704 1.80569 1.83317 1.85082 1.85738 1.86453 1.87053 1.92563 1.93273 1.96163 2.01155 2.02447 2.03563 2.05972 2.07884 2.09537 2.10449 2.16375 2.17260 2.17835 2.25478 2.26838 2.30726 2.33256 2.33937 2.37372 2.42637 2.46030 2.46637 2.47283 2.47400 2.48692 2.49338 2.51107 2.53318 2.56452 2.57134 2.59162 2.59790 2.60714 2.63325 2.63971 2.64631 2.65323 2.68457 2.70140 2.78921 2.80263 2.82040 2.83933 2.86403 2.87458 2.89736 2.92118 2.92939 2.99120 2.99377 3.06620 3.07885 3.10623 3.22665 3.24962 3.27296 3.30415 3.44049 3.69874 3.80691 3.81061 3.82191 3.82275 3.82556 3.82768 3.97844 3.99284 4.21950 4.22815 5.04517 5.05999 5.10520 5.11631 5.40744 5.50621 7.14227 7.89952 7.95367 9.75093 13.90302 13.97511 13.98160 17.32929 17.33980 17.36113 17.41577 17.43008 17.49833 23.74578 23.84829 23.86943 23.96970 23.99434 25.89516 26.04504 26.40659 49.88043 49.89445 163.26854 189.08490 189.14774 215.74141 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 0.115311 0.421317 -0.179713 -0.336162 -0.058549 -0.087292 -0.235231 -0.254677 -0.563719 -0.478882 -0.789955 0.213321 0.206449 0.209192 0.215959 0.173197 0.166258 0.166381 0.172911 0.165869 0.162830 0.280944 0.314241 0.00000 -0.5055 -3.9531 -0.8232 4.0694 -89.6543 -93.8457 -102.3456 15.9268 2.9942 -5.0815 5.6276 1.4362 -7.0638 15.9268 2.9942 -5.0815 -19.0568 -35.5971 -13.8123 12.1859 0.2267 -20.0863 4.7896 -10.4884 -4.0368 -3.8636 -1977.9255 -1493.3164 -747.4790 114.3879 22.2799 61.8236 -46.7709 16.0033 -22.2615 -603.1770 -475.8163 -369.4423 -2.2254 10.3827 6.6846 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON34 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction ChlormephosCONF132 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1946.4464048 RMSD=3.508e-09 Dipole=0.1983539,0.9580294,-1.2673516 Quadrupole=0.1237094,11.0703992,-11.1941086,6.0449033,-1.6281194,-4.4073383 PG=C01 [X(C5H12Cl1O2P1S2)] 0 -1.6828624706 -0.3966158822 -2.3382252588 0 -1.125200892 1.0428771757 0.318436993 0 0.7512576278 -0.1647907272 2.811552525 0 0.5873010295 -0.109021815 0.8707380157 0 0.4951204493 -1.5017172759 0.0774612449 0 1.8076648461 0.4897936592 0.0164156496 0 -0.5139825169 -2.5154989962 0.4096814174 0 2.4059332388 1.7929713373 0.3382958345 0 -0.3803717084 -3.6238467774 -0.6057534314 0 3.1581557457 2.2508719477 -0.8873011544 0 -0.9687314801 1.0580581476 -1.4958144829 0 -0.321533695 -2.8660282259 1.4254385246 0 -1.5002988404 -2.0480560109 0.3687451029 0 1.6102685772 2.4924785784 0.6043907143 0 3.0624934583 1.6519403499 1.1981916177 0 -1.1137377556 -4.4028823058 -0.380777462 0 -0.5680214573 -3.2501646793 -1.6144794253 0 0.6174672752 -4.0669843062 -0.5682195504 0 3.6394198635 3.2089890103 -0.6734820148 0 3.9314575727 1.529285291 -1.1607864214 0 2.4785658148 2.3834337876 -1.7322402089 0 -1.5208450494 1.9251361515 -1.8497388994 0 0.0742273999 1.1214553907 -1.7953029717 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C5H12ClO2PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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:-1.6829,-.3966,-2.3382;-1.1252,1.0429,.3184;.7513,-.1648,2.8116;.5873,-.109,.8707;.4951,-1.5017,.0775;1.8077,.4898,.0164;-.514,-2.5155,.4097;2.4059,1.793,.3383;-.3804,-3.6238,-.6058;3.1582,2.2509,-.8873;-.9687,1.0581,-1.4958;-.3215,-2.866,1.4254;-1.5003,-2.0481,.3687;1.6103,2.4925,.6044;3.0625,1.6519,1.1982;-1.1137,-4.4029,-.3808;-.568,-3.2502,-1.6145;.6175,-4.067,-.5682;3.6394,3.209,-.6735;3.9315,1.5293,-1.1608;2.4786,2.3834,-1.7322;-1.5208,1.9251,-1.8497;.0742,1.1215,-1.7953; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Chlormephos CONF132 water 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 1147.6482170321 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 -0.0253674422 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.072618 0.000000 5.700780 3.345920 0.000000 3.941294 2.136486 1.948526 0.000000 3.435171 3.026297 3.054216 1.605424 0.000000 4.302771 2.999803 3.058965 1.605532 2.385920 0.000000 3.661548 3.611642 3.591051 2.686360 1.468473 3.817917 0.000000 5.355026 3.609978 3.561991 2.684864 3.817619 1.469627 5.205182 0.000000 3.887539 4.815310 4.992358 3.933244 2.395141 4.700706 1.509104 6.164142 0.000000 5.705246 4.610878 5.030915 3.907569 4.701537 2.396232 6.155084 1.509172 6.863874 0.000000 1.826394 1.821050 4.796575 3.063313 3.342231 3.212186 4.075294 3.910552 4.801938 4.338697 0.000000 4.702805 4.141361 3.220074 2.955462 2.084541 4.216678 1.091636 5.507017 2.168753 6.606033 4.934677 0.000000 3.176204 3.114016 3.818835 2.893082 2.089266 4.184189 1.092245 5.478418 2.164948 6.462169 3.661570 1.781900 0.000000 5.277364 3.109004 3.559571 2.808061 4.180288 2.096527 5.443362 1.092337 6.544962 2.163209 3.622108 5.754961 5.508867 0.000000 6.262686 4.322234 3.353395 3.055289 4.218175 2.078888 5.548016 1.091046 6.552974 2.171900 4.884787 5.649365 5.932708 1.779905 0.000000 4.495072 5.490476 5.624109 4.785087 3.348905 5.712323 2.132310 7.161966 1.093314 7.923262 5.575500 2.500385 2.501284 7.479089 7.522960 0.000000 3.147923 4.740973 5.554259 4.168675 2.655184 4.721334 2.154038 6.171787 1.091961 6.683905 4.328445 3.073991 2.499477 6.530412 6.717320 1.774425 0.000000 4.679321 5.471173 5.164095 4.211529 2.648106 4.745798 2.154896 6.193501 1.092457 6.817054 5.444494 2.509719 3.072281 6.737004 6.465637 1.773424 1.779673 0.000000 6.640666 5.327059 5.645293 4.765421 5.713255 3.350419 7.154981 2.133141 7.927860 1.093308 5.151485 7.549865 7.425595 2.502759 2.502080 8.978795 7.765868 7.879281 0.000000 6.051119 5.290982 5.363119 4.241995 4.746435 2.641371 6.211971 2.154995 6.742010 1.092464 4.934182 6.640427 6.681378 3.071076 2.516927 7.826431 6.579840 6.530842 1.773177 0.000000 5.041168 4.357695 5.488451 4.069977 4.722655 2.663415 6.127211 2.154308 6.747586 1.092400 3.700862 6.735603 6.315347 2.495130 3.076278 7.796485 6.405700 6.813701 1.774850 1.779613 0.000000 2.378109 2.374005 5.590875 3.997884 4.418319 4.076974 5.083109 4.497171 5.799947 4.788052 1.087160 5.926246 4.550643 4.018520 5.511035 6.509025 5.267538 6.490006 5.446117 5.509896 4.027298 0.000000 2.384674 2.431604 4.830726 2.980787 3.250451 2.585754 4.293645 3.231103 4.913205 3.407442 1.086957 5.140995 4.148257 3.161907 4.262881 5.824985 4.422244 5.359174 4.280990 3.930288 2.716139 1.786931 0.000000 C5H12ClO2PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:2.4391,-1.8312,.0659;.0819,-.6516,1.6448;-1.4657,2.2296,.9385;-.5882,.6918,.1247;.6579,.959,-.8517;-1.4233,-.2062,-.9115;1.8219,1.7447,-.4226;-2.7595,-.721,-.5808;2.8332,1.6866,-1.5412;-3.0401,-1.8654,-1.5237;.7169,-2.0312,.64;1.4886,2.7653,-.2251;2.2139,1.3073,.4983;-2.7651,-1.0497,.4609;-3.469,.0989,-.7024;3.7119,2.2718,-1.2573;3.1461,.6572,-1.7278;2.4199,2.1072,-2.4608;-4.0409,-2.2567,-1.3222;-3.0029,-1.5308,-2.563;-2.3162,-2.6711,-1.3818;.7007,-2.9135,1.2751;.101,-2.1848,-.2424; 0.6665153 0.5052392 0.3897630 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= 2.56D-05 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 350 350 350 350 350 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1946.44640476930 -1946.44640477 1 1.942219647469e+03 -6.908694140996e+03 1.872397759822e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415315808 LenY= 1415187918 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.1776 239.46 0.0016 0.000 59 62 -0.11192 60 62 0.10658 61 62 0.64380 61 63 0.22246 -1946.25613228 2 Singlet-A 5.3585 231.38 0.0135 0.000 60 62 0.63485 60 63 0.26953 61 62 -0.11090 3 Singlet-A 5.5589 223.04 0.0311 0.000 59 62 0.21135 60 63 0.15987 61 62 -0.16913 61 63 0.60607 61 64 0.11808 4 Singlet-A 5.7028 217.41 0.0341 0.000 60 62 -0.26268 60 63 0.60316 60 66 -0.14218 61 63 -0.13025 5 Singlet-A 5.8938 210.37 0.0163 0.000 59 62 0.61673 59 63 0.14226 61 62 0.16685 61 63 -0.18660 61 64 0.11508 6 Singlet-A 6.0000 206.64 0.0071 0.000 59 62 -0.13986 60 64 -0.41656 60 66 -0.20903 61 64 0.46227 61 66 0.17853 7 Singlet-A 6.1574 201.36 0.1408 0.000 58 62 -0.10060 59 62 -0.11367 59 63 0.15199 60 64 0.43337 60 65 0.19672 60 66 0.13953 61 64 0.39206 8 Singlet-A 6.2892 197.14 0.0336 0.000 59 63 0.60698 60 65 -0.15765 61 65 0.21101 61 66 -0.11000 9 Singlet-A 6.3118 196.43 0.0186 0.000 59 63 -0.20917 61 65 0.61763 61 66 -0.10319 61 69 0.16470 10 Singlet-A 6.4454 192.36 0.0459 0.000 58 62 0.26249 58 63 -0.12149 59 63 0.14389 59 64 0.12810 60 65 0.51197 60 66 -0.19398 61 64 -0.15779 61 66 0.13229 PT7148.200S 2024-09-17T16:30:04.000 -101.55132 -88.87722 -88.82205 -77.20178 -19.16941 -19.16895 -10.26570 -10.23464 -10.23376 -10.16177 -10.16104 -9.46579 -7.96380 -7.90995 -7.23034 -7.22066 -7.22034 -6.68419 -5.92745 -5.92374 -5.91789 -5.87432 -5.86664 -5.86647 -4.84615 -4.84607 -4.84428 -1.09212 -1.04800 -0.86992 -0.80484 -0.77246 -0.76145 -0.73583 -0.65805 -0.64663 -0.62248 -0.57337 -0.53076 -0.51164 -0.48683 -0.47978 -0.47308 -0.44072 -0.43630 -0.42829 -0.41242 -0.40471 -0.38826 -0.38637 -0.38099 -0.36193 -0.35770 -0.35231 -0.32483 -0.31812 -0.31467 -0.30507 -0.28596 -0.26044 -0.25758 -0.02901 -0.02175 -0.00143 0.00654 0.01678 0.02071 0.02177 0.02734 0.03679 0.03975 0.04215 0.04386 0.05126 0.05824 0.06399 0.07019 0.07362 0.07663 0.08172 0.08592 0.08916 0.09316 0.09649 0.10010 0.10315 0.10613 0.10898 0.11829 0.12150 0.12536 0.13203 0.13530 0.14150 0.14311 0.14732 0.15093 0.15933 0.16658 0.17202 0.17713 0.18422 0.18746 0.18992 0.19724 0.19917 0.20740 0.21055 0.21945 0.22783 0.23596 0.23998 0.24831 0.24931 0.25417 0.26397 0.26857 0.27984 0.28347 0.28954 0.30486 0.31725 0.31950 0.32305 0.33227 0.33442 0.33706 0.34448 0.34879 0.35171 0.36230 0.36954 0.37630 0.38673 0.40291 0.40913 0.41970 0.43687 0.45149 0.45978 0.47377 0.48243 0.48718 0.49271 0.50431 0.52114 0.52468 0.54373 0.55223 0.55884 0.56455 0.57450 0.59492 0.62791 0.63923 0.64066 0.65344 0.65702 0.66168 0.67074 0.67371 0.68020 0.69328 0.70750 0.71248 0.72175 0.73327 0.74170 0.75009 0.75787 0.75987 0.78112 0.81001 0.82257 0.83246 0.84716 0.85563 0.85865 0.87848 0.88616 0.88710 0.89330 0.91475 0.92459 0.92946 0.94744 0.94930 0.96529 0.98147 1.00006 1.00523 1.03844 1.04919 1.06890 1.08946 1.09385 1.13311 1.17019 1.18787 1.20317 1.21955 1.24347 1.25505 1.26263 1.26556 1.27923 1.32478 1.33282 1.34945 1.46321 1.46461 1.49015 1.50725 1.53092 1.54137 1.54473 1.55127 1.55842 1.56788 1.57381 1.59746 1.61290 1.62606 1.63789 1.64225 1.64924 1.65439 1.66246 1.67975 1.68462 1.70128 1.71926 1.72717 1.74739 1.75286 1.76790 1.78327 1.79704 1.80569 1.83317 1.85082 1.85738 1.86453 1.87053 1.92563 1.93273 1.96163 2.01155 2.02447 2.03563 2.05972 2.07884 2.09537 2.10449 2.16375 2.17260 2.17835 2.25478 2.26838 2.30726 2.33256 2.33937 2.37372 2.42637 2.46030 2.46637 2.47283 2.47400 2.48692 2.49338 2.51107 2.53318 2.56452 2.57134 2.59162 2.59790 2.60714 2.63325 2.63971 2.64631 2.65323 2.68457 2.70140 2.78921 2.80263 2.82040 2.83933 2.86403 2.87458 2.89736 2.92118 2.92939 2.99120 2.99377 3.06620 3.07885 3.10623 3.22665 3.24962 3.27296 3.30415 3.44049 3.69874 3.80691 3.81061 3.82191 3.82275 3.82556 3.82768 3.97844 3.99284 4.21950 4.22815 5.04517 5.05999 5.10520 5.11631 5.40744 5.50621 7.14227 7.89952 7.95367 9.75093 13.90302 13.97511 13.98160 17.32929 17.33980 17.36113 17.41577 17.43008 17.49833 23.74578 23.84829 23.86943 23.96970 23.99434 25.89516 26.04504 26.40659 49.88043 49.89445 163.26854 189.08490 189.14774 215.74141 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 0.115311 0.421317 -0.179713 -0.336162 -0.058549 -0.087292 -0.235231 -0.254677 -0.563719 -0.478882 -0.789955 0.213321 0.206449 0.209192 0.215959 0.173197 0.166258 0.166381 0.172911 0.165869 0.162830 0.280944 0.314241 0.00000 -0.5055 -3.9531 -0.8232 4.0694 -89.6543 -93.8457 -102.3456 15.9268 2.9942 -5.0815 5.6276 1.4362 -7.0638 15.9268 2.9942 -5.0815 -19.0568 -35.5971 -13.8123 12.1859 0.2267 -20.0863 4.7896 -10.4884 -4.0368 -3.8636 -1977.9255 -1493.3164 -747.4790 114.3879 22.2799 61.8236 -46.7709 16.0033 -22.2615 -603.1770 -475.8163 -369.4423 -2.2254 10.3827 6.6846 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON34 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Chlormephos CONF132 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1946.4464048 RMSD=3.514e-09 PG=C01 [X(C5H12Cl1O2P1S2)] 0 -1.6828624706 -0.3966158822 -2.3382252588 0 -1.125200892 1.0428771757 0.318436993 0 0.7512576278 -0.1647907272 2.811552525 0 0.5873010295 -0.109021815 0.8707380157 0 0.4951204493 -1.5017172759 0.0774612449 0 1.8076648461 0.4897936592 0.0164156496 0 -0.5139825169 -2.5154989962 0.4096814174 0 2.4059332388 1.7929713373 0.3382958345 0 -0.3803717084 -3.6238467774 -0.6057534314 0 3.1581557457 2.2508719477 -0.8873011544 0 -0.9687314801 1.0580581476 -1.4958144829 0 -0.321533695 -2.8660282259 1.4254385246 0 -1.5002988404 -2.0480560109 0.3687451029 0 1.6102685772 2.4924785784 0.6043907143 0 3.0624934583 1.6519403499 1.1981916177 0 -1.1137377556 -4.4028823058 -0.380777462 0 -0.5680214573 -3.2501646793 -1.6144794253 0 0.6174672752 -4.0669843062 -0.5682195504 0 3.6394198635 3.2089890103 -0.6734820148 0 3.9314575727 1.529285291 -1.1607864214 0 2.4785658148 2.3834337876 -1.7322402089 0 -1.5208450494 1.9251361515 -1.8497388994 0 0.0742273999 1.1214553907 -1.7953029717 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C5H12ClO2PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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:-1.6829,-.3966,-2.3382;-1.1252,1.0429,.3184;.7513,-.1648,2.8116;.5873,-.109,.8707;.4951,-1.5017,.0775;1.8077,.4898,.0164;-.514,-2.5155,.4097;2.4059,1.793,.3383;-.3804,-3.6238,-.6058;3.1582,2.2509,-.8873;-.9687,1.0581,-1.4958;-.3215,-2.866,1.4254;-1.5003,-2.0481,.3687;1.6103,2.4925,.6044;3.0625,1.6519,1.1982;-1.1137,-4.4029,-.3808;-.568,-3.2502,-1.6145;.6175,-4.067,-.5682;3.6394,3.209,-.6735;3.9315,1.5293,-1.1608;2.4786,2.3834,-1.7322;-1.5208,1.9251,-1.8497;.0742,1.1215,-1.7953; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Chlormephos CONF132 water 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 1147.6482170321 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 -0.0253674422 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.072618 0.000000 5.700780 3.345920 0.000000 3.941294 2.136486 1.948526 0.000000 3.435171 3.026297 3.054216 1.605424 0.000000 4.302771 2.999803 3.058965 1.605532 2.385920 0.000000 3.661548 3.611642 3.591051 2.686360 1.468473 3.817917 0.000000 5.355026 3.609978 3.561991 2.684864 3.817619 1.469627 5.205182 0.000000 3.887539 4.815310 4.992358 3.933244 2.395141 4.700706 1.509104 6.164142 0.000000 5.705246 4.610878 5.030915 3.907569 4.701537 2.396232 6.155084 1.509172 6.863874 0.000000 1.826394 1.821050 4.796575 3.063313 3.342231 3.212186 4.075294 3.910552 4.801938 4.338697 0.000000 4.702805 4.141361 3.220074 2.955462 2.084541 4.216678 1.091636 5.507017 2.168753 6.606033 4.934677 0.000000 3.176204 3.114016 3.818835 2.893082 2.089266 4.184189 1.092245 5.478418 2.164948 6.462169 3.661570 1.781900 0.000000 5.277364 3.109004 3.559571 2.808061 4.180288 2.096527 5.443362 1.092337 6.544962 2.163209 3.622108 5.754961 5.508867 0.000000 6.262686 4.322234 3.353395 3.055289 4.218175 2.078888 5.548016 1.091046 6.552974 2.171900 4.884787 5.649365 5.932708 1.779905 0.000000 4.495072 5.490476 5.624109 4.785087 3.348905 5.712323 2.132310 7.161966 1.093314 7.923262 5.575500 2.500385 2.501284 7.479089 7.522960 0.000000 3.147923 4.740973 5.554259 4.168675 2.655184 4.721334 2.154038 6.171787 1.091961 6.683905 4.328445 3.073991 2.499477 6.530412 6.717320 1.774425 0.000000 4.679321 5.471173 5.164095 4.211529 2.648106 4.745798 2.154896 6.193501 1.092457 6.817054 5.444494 2.509719 3.072281 6.737004 6.465637 1.773424 1.779673 0.000000 6.640666 5.327059 5.645293 4.765421 5.713255 3.350419 7.154981 2.133141 7.927860 1.093308 5.151485 7.549865 7.425595 2.502759 2.502080 8.978795 7.765868 7.879281 0.000000 6.051119 5.290982 5.363119 4.241995 4.746435 2.641371 6.211971 2.154995 6.742010 1.092464 4.934182 6.640427 6.681378 3.071076 2.516927 7.826431 6.579840 6.530842 1.773177 0.000000 5.041168 4.357695 5.488451 4.069977 4.722655 2.663415 6.127211 2.154308 6.747586 1.092400 3.700862 6.735603 6.315347 2.495130 3.076278 7.796485 6.405700 6.813701 1.774850 1.779613 0.000000 2.378109 2.374005 5.590875 3.997884 4.418319 4.076974 5.083109 4.497171 5.799947 4.788052 1.087160 5.926246 4.550643 4.018520 5.511035 6.509025 5.267538 6.490006 5.446117 5.509896 4.027298 0.000000 2.384674 2.431604 4.830726 2.980787 3.250451 2.585754 4.293645 3.231103 4.913205 3.407442 1.086957 5.140995 4.148257 3.161907 4.262881 5.824985 4.422244 5.359174 4.280990 3.930288 2.716139 1.786931 0.000000 C5H12ClO2PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:2.4391,-1.8312,.0659;.0819,-.6516,1.6448;-1.4657,2.2296,.9385;-.5882,.6918,.1247;.6579,.959,-.8517;-1.4233,-.2062,-.9115;1.8219,1.7447,-.4226;-2.7595,-.721,-.5808;2.8332,1.6866,-1.5412;-3.0401,-1.8654,-1.5237;.7169,-2.0312,.64;1.4886,2.7653,-.2251;2.2139,1.3073,.4983;-2.7651,-1.0497,.4609;-3.469,.0989,-.7024;3.7119,2.2718,-1.2573;3.1461,.6572,-1.7278;2.4199,2.1072,-2.4608;-4.0409,-2.2567,-1.3222;-3.0029,-1.5308,-2.563;-2.3162,-2.6711,-1.3818;.7007,-2.9135,1.2751;.101,-2.1848,-.2424; 0.6665153 0.5052392 0.3897630 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= 1.56D-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 -1946.44956707879 -1946.51272570392 -0.063158625134 -1946.50910682340 0.003618880525 -1946.51534075086 -0.006233927458 -1946.51544572159 -0.000104970736 -1946.51544955990 -0.000003838308 -1946.51545013433 -0.000000574428 -1946.51545018369 -0.000000049356 -1946.51545018809 -0.000000004401 -1946.51545018841 -0.000000000327 -1946.51545018855 -0.000000000137 -1946.51545019 11 1.941983354079e+03 -6.909103076610e+03 1.872973943407e+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. PT5808.900S 2024-09-17T16:54:16.000 -101.54968 -88.87341 -88.81828 -77.18743 -19.16667 -19.16613 -10.26153 -10.23157 -10.23062 -10.15995 -10.15922 -9.46404 -7.95899 -7.90564 -7.22788 -7.21929 -7.21900 -6.66600 -5.92224 -5.91885 -5.91402 -5.86901 -5.86295 -5.86285 -4.82838 -4.82825 -4.82635 -1.08333 -1.04092 -0.86567 -0.79797 -0.76807 -0.75915 -0.72789 -0.65344 -0.64261 -0.62010 -0.56956 -0.52550 -0.50703 -0.48447 -0.47632 -0.47014 -0.43796 -0.43291 -0.42608 -0.40904 -0.40248 -0.38700 -0.38494 -0.38006 -0.35962 -0.35531 -0.34988 -0.32334 -0.31605 -0.31311 -0.30330 -0.28339 -0.25880 -0.25609 -0.02840 -0.01999 -0.00267 0.00595 0.01600 0.01976 0.02108 0.02657 0.03497 0.03823 0.04087 0.04275 0.04912 0.05605 0.06368 0.06838 0.07200 0.07376 0.07968 0.08271 0.08723 0.09175 0.09469 0.09539 0.10175 0.10279 0.10594 0.11554 0.11653 0.12104 0.12860 0.13033 0.13676 0.13884 0.14242 0.14639 0.15405 0.16066 0.16734 0.16978 0.17733 0.18040 0.18332 0.19070 0.19206 0.19889 0.20018 0.20858 0.21173 0.22248 0.22804 0.22971 0.23572 0.23919 0.24100 0.24355 0.25083 0.25312 0.26122 0.26956 0.27461 0.27751 0.28366 0.28848 0.29268 0.29940 0.30738 0.31269 0.31387 0.31589 0.32565 0.32710 0.33160 0.33508 0.34157 0.34251 0.34651 0.35164 0.35350 0.35627 0.36178 0.36797 0.37660 0.38560 0.40291 0.40428 0.40694 0.41825 0.42335 0.42603 0.43149 0.44865 0.45277 0.45866 0.46228 0.47120 0.47963 0.48189 0.48750 0.50938 0.51262 0.52003 0.52723 0.53060 0.54059 0.54298 0.54932 0.56211 0.56552 0.57328 0.57644 0.57819 0.58640 0.59249 0.59926 0.60256 0.61280 0.62214 0.62777 0.64396 0.65152 0.65215 0.65480 0.66387 0.67184 0.67776 0.69394 0.70246 0.70820 0.71070 0.71766 0.72270 0.73178 0.74212 0.75774 0.77276 0.78560 0.78789 0.79159 0.80613 0.81517 0.83580 0.84296 0.85416 0.86309 0.87366 0.89096 0.89354 0.90374 0.91209 0.91887 0.93119 0.93596 0.94526 0.96947 0.97761 0.98233 0.99151 0.99895 1.00568 1.00864 1.01595 1.02336 1.03393 1.04440 1.05413 1.05919 1.07622 1.07722 1.09063 1.09906 1.10680 1.10857 1.11288 1.11674 1.12468 1.12926 1.13744 1.14427 1.14532 1.15396 1.15774 1.17022 1.17656 1.18068 1.18649 1.19461 1.19776 1.20265 1.21224 1.21406 1.22078 1.22915 1.23836 1.25013 1.25941 1.26629 1.27015 1.27549 1.28814 1.29681 1.30013 1.30987 1.32347 1.32967 1.33307 1.34793 1.35186 1.36046 1.37444 1.38473 1.38838 1.39186 1.40658 1.41430 1.42468 1.44078 1.44561 1.46197 1.46576 1.47407 1.50619 1.50970 1.52434 1.53841 1.54868 1.55787 1.57251 1.58934 1.61731 1.64160 1.65729 1.67623 1.67936 1.68412 1.70169 1.70876 1.71471 1.72700 1.73301 1.75157 1.76266 1.77306 1.78089 1.79257 1.81181 1.84832 1.85246 1.86722 1.87610 1.88866 1.91410 1.92852 1.94049 1.97012 1.97510 1.99149 1.99891 2.00425 2.01691 2.01823 2.03544 2.04817 2.06357 2.08337 2.09272 2.10593 2.11615 2.12475 2.14689 2.15413 2.16644 2.18533 2.19543 2.19783 2.22388 2.23198 2.23985 2.24607 2.25990 2.27152 2.27480 2.29509 2.29825 2.31256 2.32856 2.34590 2.36349 2.41454 2.42193 2.44020 2.44862 2.46086 2.46890 2.49635 2.51080 2.52935 2.64566 2.65184 2.67384 2.70084 2.73714 2.77926 2.80392 2.80839 2.82569 2.87802 2.89260 2.90286 2.93285 2.94210 2.94927 2.97952 2.99218 3.00568 3.03225 3.05342 3.06689 3.07589 3.09808 3.11225 3.12114 3.17024 3.17956 3.19550 3.19807 3.20694 3.21247 3.23674 3.24610 3.26451 3.29675 3.31911 3.33114 3.34114 3.35264 3.36672 3.37748 3.39552 3.41028 3.42786 3.50537 3.52864 3.56650 3.58976 3.59414 3.60004 3.62621 3.64556 3.65640 3.66481 3.71367 3.71680 3.81373 3.82877 3.84430 3.85254 3.86277 3.86890 3.87725 3.93862 3.94152 4.08826 4.09163 4.12778 4.15747 4.19525 4.21008 4.24489 4.27122 4.28586 4.29696 4.30273 4.30842 4.31266 4.31820 4.32564 4.35292 4.36985 4.38924 4.40983 4.43582 4.44027 4.45027 4.45290 4.50094 4.51114 4.51913 4.53393 4.56939 4.57321 4.61627 4.62124 4.62491 4.65817 4.66696 4.68587 4.69008 4.71506 4.72353 4.77824 4.78471 4.80184 4.82817 4.84272 4.85589 4.96017 5.10003 5.13006 5.13645 5.18333 5.20123 5.21087 5.22399 5.24210 5.25172 5.25479 5.27917 5.29232 5.31213 5.32620 5.36696 5.43320 5.46084 5.48595 5.52807 5.55235 5.55407 5.57031 5.59254 5.63392 5.64659 5.69286 5.71128 5.75130 5.75256 5.76789 5.78137 5.81764 5.84365 5.86043 5.88175 5.97027 6.25557 6.32016 6.43030 7.12092 7.15032 7.20125 7.20954 7.21337 7.22051 7.41588 7.42207 7.42372 7.43159 7.43399 7.65687 7.74292 7.74705 7.75337 7.87917 7.88249 7.94605 7.95801 8.04076 8.13538 8.21385 8.21774 8.24512 8.25531 8.26092 8.37411 8.43108 9.99874 14.18004 14.28154 14.29062 14.39659 14.39991 14.41411 14.42942 14.46107 14.49517 14.72682 14.79741 14.85867 14.94841 17.42375 17.46878 17.50829 17.73380 17.76352 17.85808 23.96419 24.22848 24.23640 24.51635 24.51852 26.04705 26.22770 27.63782 50.14795 50.16567 164.10561 189.26565 189.32243 216.04085 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 -0.309636 -0.237658 -0.647177 1.065788 -0.481886 -0.502572 0.124231 0.146506 -0.614117 -0.585966 -0.227460 0.190475 0.196512 0.191975 0.183997 0.164685 0.171574 0.159379 0.164662 0.160076 0.166801 0.220181 0.299631 -0.00000 -0.4250 -3.9795 -0.9821 4.1209 -89.4376 -93.6169 -101.0209 15.5716 2.9547 -4.9846 5.2542 1.0749 -6.3291 15.5716 2.9547 -4.9846 -18.0966 -35.2081 -13.4541 11.7532 0.0471 -19.6909 4.4796 -10.0980 -3.9248 -3.8428 -1980.3075 -1491.5417 -742.2244 108.7736 22.2760 58.9984 -46.2898 16.2696 -22.5913 -602.8039 -474.1867 -368.6058 -2.2490 9.9579 6.2739 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON34 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Chlormephos CONF132 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1946.5154502 RMSD=4.919e-09 Dipole=0.2217116,0.9158557,-1.3193073 Quadrupole=0.2869151,10.7447324,-11.0316475,5.7005929,-1.8135979,-4.1484104 PG=C01 [X(C5H12Cl1O2P1S2)] 0 -1.6828624706 -0.3966158822 -2.3382252588 0 -1.125200892 1.0428771757 0.318436993 0 0.7512576278 -0.1647907272 2.811552525 0 0.5873010295 -0.109021815 0.8707380157 0 0.4951204493 -1.5017172759 0.0774612449 0 1.8076648461 0.4897936592 0.0164156496 0 -0.5139825169 -2.5154989962 0.4096814174 0 2.4059332388 1.7929713373 0.3382958345 0 -0.3803717084 -3.6238467774 -0.6057534314 0 3.1581557457 2.2508719477 -0.8873011544 0 -0.9687314801 1.0580581476 -1.4958144829 0 -0.321533695 -2.8660282259 1.4254385246 0 -1.5002988404 -2.0480560109 0.3687451029 0 1.6102685772 2.4924785784 0.6043907143 0 3.0624934583 1.6519403499 1.1981916177 0 -1.1137377556 -4.4028823058 -0.380777462 0 -0.5680214573 -3.2501646793 -1.6144794253 0 0.6174672752 -4.0669843062 -0.5682195504 0 3.6394198635 3.2089890103 -0.6734820148 0 3.9314575727 1.529285291 -1.1607864214 0 2.4785658148 2.3834337876 -1.7322402089 0 -1.5208450494 1.9251361515 -1.8497388994 0 0.0742273999 1.1214553907 -1.7953029717