Gaussian 16 GINC-DEPAZ22 ALCAMI Optimization Chlorpyrifos-methyl CONF3 water EM64L-G16RevC.01 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 81 81 434 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(C7H7Cl3NO3PS)] C1[X(C7H7Cl3NO3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 315.4775609999999 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;1;2;3;9;6;7;8;5;4;17;18;19;20;21;22;23/rA:23nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5824,2.7696,-1.7377;4.2832,.2225,1.238;1.9962,-1.7659,2.1458;-1.9253,-2.1011,-1.3438;-2.2997,-.4527,-.4535;-1.1501,.7177,-.6217;-3.5443,.399,-.9504;-2.5945,-.4698,1.1028;.434,-.3648,.6274;.1166,.5968,-.2027;1.0517,1.5246,-.6584;2.3506,1.4125,-.2113;2.6778,.3872,.6649;1.6699,-.4805,1.0552;-3.7521,.6664,-2.3451;-2.4401,-1.6516,1.9029;3.1068,2.1128,-.5393;-3.0914,1.4632,-2.6852;-4.7859,.9827,-2.4517;-3.5873,-.2265,-2.9486;-1.4075,-1.9941,1.9035;-3.0932,-2.4489,1.5529;-2.7266,-1.3682,2.9117; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476278/Gau-1130982.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476278/" 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 Chlorpyrifos-methyl CONF3 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 35 35 32 31 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 1 0 0 0 2 0 0 0 0 0 0 0 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 R23 1 2 3 4 5 5 5 6 7 8 9 9 10 11 12 12 13 15 15 15 16 16 16 11 13 14 5 6 7 8 10 15 16 10 14 11 12 13 17 14 18 19 20 21 22 23 1.7132 1.7125 1.7171 1.9104 1.6492 1.5879 1.5841 1.3397 1.4352 1.4355 1.3093 1.313 1.3939 1.3783 1.3878 1.0816 1.386 1.0895 1.0863 1.0902 1.0879 1.0885 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 7 5 5 5 10 6 6 9 1 1 10 11 11 13 2 2 12 3 3 9 7 7 7 18 18 19 8 8 8 21 21 22 5 5 5 5 5 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 7 8 7 8 8 10 15 16 14 9 11 11 10 12 12 13 17 17 12 14 14 9 13 13 18 19 20 19 20 20 21 22 23 22 23 23 115.3546 118.074 119.0146 97.6867 103.7381 99.6353 124.2736 121.1668 122.4409 119.9653 119.5918 118.1598 122.241 120.3951 121.4428 118.1613 119.1533 120.5191 120.3275 120.223 121.8198 117.9568 116.8575 120.6196 122.5217 110.591 106.6995 111.3087 109.4851 109.5428 109.1534 111.1985 111.0533 105.9324 109.8176 109.3909 109.3563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D37 4 7 8 4 6 8 4 6 7 5 5 5 5 5 5 5 5 14 14 10 10 6 6 9 9 1 1 10 10 11 11 17 17 2 2 12 12 5 5 5 5 5 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 7 7 7 8 8 8 10 10 15 15 15 16 16 16 10 10 14 14 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 15 15 15 16 16 16 9 11 18 19 20 21 22 23 6 11 3 13 1 12 1 12 13 17 13 17 2 14 2 14 3 9 3 9 -61.2996 172.5822 70.6435 -47.7862 76.388 -178.1868 7.4149 -122.3543 137.2077 -14.7424 166.2283 -77.9375 163.068 44.0751 62.2209 -60.3903 -179.025 -179.1913 -0.2031 179.7765 0.1681 -0.6458 179.0244 -179.6479 0.0224 179.857 -0.2397 0.1904 -179.9063 -179.9876 -0.2223 0.1089 179.8742 0.2131 179.8071 -179.5483 0.0457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 450 A 434 A 711 450 1839.8974884153 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= 434 RedAO= T EigKep= 1.27D-06 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 Berny optimization. local minimum Step number 18 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00229 0.00418 0.01379 0.02249 0.02265 0.02288 0.02321 0.02343 0.02461 0.02521 0.02740 0.03161 0.03213 0.10231 0.10245 0.10705 0.10778 0.11175 0.13472 0.14239 0.15896 0.15995 0.16001 0.16028 0.16036 0.16149 0.17167 0.20310 0.21252 0.22209 0.23342 0.24614 0.24973 0.25014 0.25020 0.25136 0.25789 0.27242 0.28187 0.30818 0.32607 0.34160 0.34634 0.34812 0.34922 0.35036 0.35166 0.35248 0.35509 0.35857 0.40390 0.43549 0.43881 0.45724 0.46310 0.48521 0.49999 0.53523 0.56344 0.56968 0.63149 0.66391 -5.94385967e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 D37 3.29301 3.29570 3.30672 3.66241 3.13828 3.01490 3.00831 2.56667 2.75681 2.75772 2.49359 2.49616 2.64437 2.61619 2.63369 2.04446 2.63702 2.06074 2.05452 2.06137 2.05740 2.05896 2.05512 1.99970 2.07203 2.07698 1.70283 1.82592 1.72934 2.18059 2.11521 2.15919 2.09105 2.07997 2.06898 2.13405 2.11024 2.10903 2.06391 2.08042 2.10289 2.09986 2.08294 2.14132 2.05892 2.02370 2.12149 2.13799 1.91668 1.83958 1.92020 1.92759 1.93379 1.92387 1.92162 1.91752 1.82999 1.93765 1.92717 1.92710 -0.99691 3.07978 1.30841 -0.98891 1.16562 3.01922 0.23509 -2.02500 2.50693 -0.38965 2.77249 -1.10100 3.10577 1.03194 1.03311 -1.10616 3.10613 -3.12866 -0.00841 -3.13614 0.00966 -0.01963 3.12189 -3.14001 0.00152 -3.13753 -0.00138 0.00414 3.14028 3.13793 -0.00301 0.00178 -3.13916 0.00118 3.13834 -3.14109 -0.00393 0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00000 -0.00001 -0.00000 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00006 0.00005 0.00001 -0.00003 -0.00001 0.00006 0.00007 -0.00006 -0.00005 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00005 0.00004 -0.00000 -0.00003 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00060 0.00056 0.00060 0.00001 0.00006 0.00004 0.00012 0.00010 0.00012 -0.00077 -0.00078 0.00038 0.00038 0.00038 0.00015 0.00015 0.00015 -0.00001 -0.00000 0.00005 0.00001 -0.00003 -0.00000 -0.00003 -0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00002 -0.00003 0.00001 -0.00005 -0.00001 0.00004 0.00007 0.00005 0.00004 -0.00007 -0.00005 0.00008 0.00008 -0.00003 -0.00002 -0.00002 -0.00000 -0.00004 0.00000 -0.00000 -0.00001 -0.00006 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00009 -0.00004 -0.00005 0.00005 -0.00006 0.00002 -0.00003 0.00004 -0.00010 -0.00004 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00002 -0.00006 0.00003 0.00003 -0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00001 -0.00003 -0.00001 -0.00002 0.00013 0.00010 0.00008 0.00029 0.00041 0.00036 0.00003 0.00000 -0.00004 -0.00002 0.00006 -0.00020 -0.00020 -0.00020 0.00017 0.00018 0.00018 0.00004 -0.00004 -0.00007 0.00007 -0.00004 -0.00008 0.00004 0.00001 -0.00003 0.00001 0.00001 0.00004 0.00007 0.00002 0.00003 -0.00002 0.00004 -0.00011 0.00009 -0.00005 0.00008 0.00013 0.00009 0.00005 -0.00010 -0.00006 0.00014 0.00015 -0.00009 -0.00007 -0.00001 0.00000 -0.00007 0.00001 -0.00001 -0.00001 -0.00008 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00012 -0.00002 -0.00006 0.00004 -0.00007 -0.00001 -0.00008 0.00009 -0.00010 -0.00008 -0.00005 0.00000 0.00005 0.00001 -0.00004 0.00003 -0.00009 0.00005 0.00004 -0.00004 -0.00003 0.00007 -0.00002 0.00000 0.00002 0.00004 0.00002 0.00002 -0.00002 -0.00004 -0.00002 0.00004 0.00005 0.00002 -0.00005 -0.00003 -0.00003 0.00073 0.00066 0.00068 0.00030 0.00047 0.00041 0.00015 0.00010 0.00008 -0.00080 -0.00072 0.00019 0.00017 0.00018 0.00033 0.00033 0.00032 0.00003 -0.00005 -0.00002 0.00008 -0.00007 -0.00008 0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 0.00005 0.00001 0.00003 -0.00000 0.00001 -0.00009 0.00004 -0.00006 3.29309 3.29583 3.30681 3.66246 3.13818 3.01483 3.00846 2.56682 2.75671 2.75765 2.49358 2.49617 2.64430 2.61619 2.63368 2.04445 2.63694 2.06074 2.05451 2.06138 2.05741 2.05896 2.05513 1.99983 2.07201 2.07691 1.70287 1.82585 1.72933 2.18051 2.11530 2.15908 2.09097 2.07992 2.06898 2.13410 2.11026 2.10898 2.06395 2.08032 2.10295 2.09990 2.08291 2.14130 2.05898 2.02367 2.12150 2.13801 1.91673 1.83959 1.92022 1.92758 1.93375 1.92385 1.92166 1.91757 1.83001 1.93760 1.92714 1.92708 -0.99618 3.08044 1.30909 -0.98861 1.16609 3.01963 0.23524 -2.02490 2.50700 -0.39045 2.77176 -1.10081 3.10594 1.03211 1.03344 -1.10583 3.10646 -3.12862 -0.00846 -3.13616 0.00974 -0.01970 3.12181 -3.13999 0.00152 -3.13752 -0.00136 0.00415 3.14031 3.13798 -0.00299 0.00180 -3.13917 0.00119 3.13824 -3.14105 -0.00399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000012 0.001384 0.000389 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.940735e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 5 5 6 7 8 9 9 10 11 12 12 13 15 15 15 16 16 16 11 13 14 5 6 7 8 10 15 16 10 14 11 12 13 17 14 18 19 20 21 22 23 1.7426 1.744 1.7498 1.9381 1.6607 1.5954 1.5919 1.3582 1.4588 1.4593 1.3196 1.3209 1.3993 1.3844 1.3937 1.0819 1.3955 1.0905 1.0872 1.0908 1.0887 1.0896 1.0875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 6 6 7 5 5 5 10 6 6 9 1 1 10 11 11 13 2 2 12 3 3 9 7 7 7 18 18 19 8 8 8 21 21 22 5 5 5 5 5 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 7 8 7 8 8 10 15 16 14 9 11 11 10 12 12 13 17 17 12 14 14 9 13 13 18 19 20 19 20 20 21 22 23 22 23 23 114.5746 118.7186 119.0022 97.565 104.6177 99.0838 124.9387 121.1928 123.7123 119.8081 119.1734 118.5437 122.2719 120.9081 120.8383 118.2536 119.1991 120.4869 120.3132 119.3439 122.6887 117.9673 115.9493 121.5526 122.4976 109.8178 105.4 110.0195 110.443 110.7978 110.2295 110.1007 109.8657 104.8508 111.0194 110.4184 110.415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D36 4 7 8 4 6 8 4 6 7 5 5 5 5 5 5 5 5 14 14 10 10 6 6 9 9 1 1 10 10 11 11 17 17 2 2 12 5 5 5 5 5 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 7 7 7 8 8 8 10 10 15 15 15 16 16 16 10 10 14 14 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 10 10 10 15 15 15 16 16 16 9 11 18 19 20 21 22 23 6 11 3 13 1 12 1 12 13 17 13 17 2 14 2 14 3 9 3 -57.119 176.4582 74.9662 -56.6603 66.7849 172.9885 13.4696 -116.0242 143.6363 -22.3256 158.8517 -63.0827 177.9472 59.1256 59.1929 -63.3781 177.9684 -179.2588 -0.4819 -179.6874 0.5534 -1.1249 178.8712 -179.9091 0.087 -179.767 -0.079 0.2369 179.9249 179.7904 -0.1722 0.1019 -179.8607 0.0675 179.8134 -179.9713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0274232240 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 0 315.4775609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;1;2;3;9;6;7;8;5;4;17;18;19;20;21;22;23/rA:23nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5824,2.7696,-1.7377;4.2832,.2225,1.238;1.9962,-1.7659,2.1458;-1.9253,-2.1011,-1.3438;-2.2997,-.4527,-.4535;-1.1501,.7177,-.6217;-3.5443,.399,-.9504;-2.5945,-.4698,1.1028;.434,-.3648,.6274;.1166,.5968,-.2027;1.0517,1.5246,-.6584;2.3506,1.4125,-.2113;2.6778,.3872,.6649;1.6699,-.4805,1.0552;-3.7521,.6664,-2.3451;-2.4401,-1.6516,1.9029;3.1068,2.1127,-.5393;-3.0914,1.4632,-2.6852;-4.7859,.9827,-2.4517;-3.5873,-.2265,-2.9486;-1.4075,-1.9941,1.9035;-3.0932,-2.4489,1.5529;-2.7266,-1.3682,2.9117; 0.000000 5.388668 0.000000 6.136078 3.163573 0.000000 5.492502 7.114045 5.260035 0.000000 4.509928 6.830204 5.190010 1.910442 0.000000 2.908180 5.764031 4.871017 3.011313 1.649195 0.000000 4.823818 8.129523 6.706022 3.004375 1.587854 2.437552 0.000000 5.353015 6.913725 4.882868 3.015792 1.584120 2.543648 2.423373 0.000000 3.929375 3.941283 2.590235 3.530838 2.941003 2.289406 4.347373 3.067375 0.000000 2.700847 4.424471 3.825007 3.570691 2.646309 1.339669 3.741675 3.192434 1.309315 0.000000 1.713168 3.966658 4.425353 4.741098 3.896664 2.345295 4.740797 4.513777 2.367433 1.393950 0.000000 2.701548 2.692760 3.972870 5.649026 5.016347 3.592557 6.026906 5.451966 2.745078 2.378343 1.378347 0.000000 3.979837 1.712464 2.700695 5.604970 5.170385 4.051904 6.428412 5.359459 2.366806 2.712335 2.385250 1.387772 0.000000 4.421064 2.712282 1.717072 4.615995 4.246808 3.492883 5.655452 4.264712 1.312989 2.270586 2.709090 2.377070 1.386027 0.000000 4.856001 8.809153 7.689462 3.463922 2.634378 3.121424 1.435215 3.810416 5.236673 4.422861 5.163129 6.507963 7.105120 6.502005 0.000000 6.475832 7.011136 4.444381 3.317884 2.647617 3.694736 3.683198 1.435521 3.397509 4.003117 5.370397 6.067045 5.646451 4.356866 5.014028 0.000000 2.870598 2.848740 4.846363 6.612575 5.984988 4.480467 6.880646 6.470768 3.826644 3.369445 2.140966 1.081568 2.147441 3.366252 7.238662 7.134593 0.000000 4.012619 8.444742 7.723257 3.982829 3.045908 2.929522 2.084913 4.281579 5.171323 4.147801 4.612602 5.978128 6.757547 6.359080 1.089544 5.583593 6.591232 0.000000 5.702753 9.820315 8.642238 4.349700 3.497692 4.078940 2.033695 4.421102 6.208329 5.407484 6.130768 7.492252 8.110168 7.491085 1.086306 5.603997 8.199332 1.776727 0.000000 5.275338 8.925918 7.713458 2.975121 2.816738 3.499371 2.094186 4.178333 5.383041 4.683592 5.461763 6.740745 7.258473 6.613064 1.090217 5.184970 7.489170 1.780553 1.773634 0.000000 6.317506 6.143263 3.419922 3.290038 2.954230 3.714378 4.293926 2.091347 2.770233 3.670317 4.999247 5.495495 4.888226 3.532883 5.534094 1.087920 6.573607 5.986979 6.264360 5.605184 0.000000 7.181282 7.851509 5.169144 3.142564 2.939375 4.304833 3.818458 2.090034 4.200146 4.760315 6.152955 6.903459 6.491307 5.177830 5.033250 1.088510 7.976591 5.767610 5.538714 5.044410 1.780838 0.000000 7.048971 7.380249 4.800967 4.391846 3.513566 4.395571 4.325269 2.024044 4.026673 4.652305 5.948926 6.577482 6.110435 4.854278 5.729371 1.086253 7.619375 6.282901 6.207524 6.032163 1.774324 1.774428 0.000000 C7H7Cl3NO3PS 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 0 315.4775609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;1;2;3;9;6;7;8;5;4;17;18;19;20;21;22;23/rA:23nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2485,3.3339,-.19;-4.5179,.0683,.1918;-2.5052,-2.3676,.037;2.3302,-1.1327,1.6988;2.2922,-.3901,-.0609;1.178,.802,-.3005;3.5694,.4091,-.5625;2.0813,-1.3564,-1.2983;-.6423,-.5752,-.1234;-.1449,.6351,-.1716;-.949,1.7723,-.1139;-2.3119,1.6003,-.0019;-2.8288,.3136,.0529;-1.9392,-.7473,-.0131;4.1881,1.4111,.258;1.7626,-2.7475,-1.1435;-2.9716,2.4562,.0444;3.6161,2.3379,.2277;5.1788,1.5831,-.1531;4.2828,1.0745,1.2906;.8083,-2.8785,-.6379;2.5452,-3.2693,-.5956;1.6964,-3.152,-2.1494; 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0.000000 5.430313 0.000000 6.212344 3.253091 0.000000 5.423741 7.124553 5.336047 0.000000 4.537420 6.918012 5.263704 1.938063 0.000000 2.959009 5.828869 4.911589 3.031679 1.660706 0.000000 4.852486 8.219160 6.780652 3.045145 1.595414 2.449675 0.000000 5.484206 7.100010 4.982556 3.046648 1.591931 2.574214 2.425191 0.000000 3.976240 3.993793 2.613343 3.585593 2.999394 2.309385 4.401708 3.159563 0.000000 2.738589 4.470766 3.861497 3.569668 2.680726 1.358223 3.777711 3.284840 1.319552 0.000000 1.742586 3.999278 4.471903 4.683739 3.918447 2.370499 4.768542 4.628950 2.381430 1.399341 0.000000 2.725179 2.714069 4.024815 5.592208 5.050165 3.623552 6.065981 5.588894 2.761204 2.389333 1.384426 0.000000 4.013321 1.744009 2.750408 5.586921 5.221278 4.084910 6.482712 5.499028 2.381753 2.726796 2.396155 1.393687 0.000000 4.465445 2.759999 1.749839 4.647341 4.307258 3.521180 5.716192 4.383517 1.320913 2.284496 2.723604 2.390350 1.395453 0.000000 4.641970 8.762024 7.732541 3.589952 2.661659 3.041503 1.458840 3.833341 5.229429 4.345511 5.016192 6.376418 7.030533 6.482824 0.000000 6.562556 7.115374 4.455334 3.392724 2.691218 3.704814 3.752065 1.459321 3.416375 4.035834 5.422125 6.129005 5.704496 4.394669 5.134302 0.000000 2.882291 2.855235 4.901043 6.530665 6.011394 4.511071 6.913155 6.612639 3.843083 3.380043 2.146364 1.081880 2.152879 3.379820 7.074358 7.202106 0.000000 3.664840 8.190093 7.555455 3.958935 2.948830 2.698383 2.096684 4.193877 4.967680 3.887728 4.291356 5.664113 6.482985 6.134128 1.090494 5.547905 6.257408 0.000000 5.389595 9.721066 8.669094 4.543279 3.527762 3.945351 2.037792 4.435420 6.167337 5.279178 5.913969 7.292219 7.983764 7.436845 1.087203 5.757354 7.955129 1.788681 0.000000 5.115046 9.006238 7.910683 3.204235 2.923262 3.534590 2.099450 4.267436 5.517498 4.727538 5.412971 6.713611 7.309859 6.735418 1.090832 5.390816 7.414550 1.795504 1.786642 0.000000 6.315985 6.183950 3.401618 3.367971 2.965541 3.660458 4.322334 2.099288 2.719785 3.624980 4.965512 5.473865 4.874182 3.508241 5.599465 1.088732 6.554563 5.861418 6.357184 5.795759 0.000000 7.249031 7.903071 5.140380 3.210283 2.991418 4.327008 3.925776 2.096992 4.203405 4.781032 6.179549 6.926852 6.506303 5.181154 5.239127 1.089556 8.001150 5.819334 5.824592 5.316920 1.795392 0.000000 7.155464 7.530962 4.829374 4.461164 3.537477 4.388171 4.364144 2.031220 4.047071 4.688405 6.021390 6.673421 6.203206 4.912829 5.807804 1.087524 7.728341 6.217313 6.304163 6.191073 1.787231 1.787870 0.000000 C7H7Cl3NO3PS 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 0 315.4775609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;1;2;3;9;6;7;8;5;4;17;18;19;20;21;22;23/rA:23nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1851,3.3439,-.187;-4.559,.1519,.2221;-2.5526,-2.3972,-.021;2.283,-1.0598,1.796;2.3296,-.4299,-.0363;1.2073,.7411,-.3928;3.6218,.3561,-.5441;2.1972,-1.4867,-1.2194;-.6602,-.6038,-.2005;-.1349,.6062,-.234;-.9162,1.763,-.1364;-2.2862,1.6187,.0015;-2.8343,.338,.043;-1.9657,-.7492,-.0613;4.0886,1.5605,.1341;1.762,-2.8664,-1.0281;-2.9244,2.4887,.0813;3.3312,2.3418,.063;4.9914,1.8575,-.3938;4.3177,1.3368,1.1769;.7649,-2.8871,-.5914;2.4758,-3.3958,-.3977;1.7475,-3.2953,-2.0274; 0.4592405 0.2206280 0.1642989 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= 443 443 443 443 443 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= 434 RedAO= T EigKep= 1.51D-06 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 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= 443 443 443 443 443 MxSgAt= 23 MxSgA2= 23. 1 -1.82845330e-01 8.70705951e-01 -4.42501733e-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 17 17 16 15 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.002834225 0.011259426 -0.009459206 0.016146304 0.000748655 0.003834881 0.000278540 -0.013428382 0.010311603 0.003308786 -0.013027571 -0.007126164 -0.001514279 0.005471400 0.001661309 -0.011041740 0.003292167 -0.004699185 -0.004093159 0.000594987 0.005385671 -0.001762273 0.005901775 0.001126355 -0.007008759 -0.006984069 0.004059498 0.007955923 0.003172389 -0.000024728 0.002408265 -0.003984871 0.003835296 0.003956325 0.003696837 -0.001883371 -0.004892313 0.002697539 -0.003207659 0.001002482 0.003644336 -0.002702629 -0.002938302 0.003898790 -0.012292451 0.000708412 -0.009824446 0.009637080 0.000164917 0.000255357 -0.000182532 0.001847715 0.001060057 0.001292500 -0.001384469 0.000429749 0.001297882 -0.000005470 -0.001430244 0.000610918 0.001762431 0.001001012 -0.001134733 -0.001483358 -0.000095842 -0.001350992 -0.000581753 0.001650949 0.001010656 0.016146304 0.005389944 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2671.89103381115 -2671.89105225024 -0.000018439087 -2671.89105228183 -0.000000031586 -2671.89105240422 -0.000000122399 -2671.89105240884 -0.000000004619 -2671.89105240931 -0.000000000471 -2671.89105240952 -0.000000000208 -2671.89105240943 0.000000000089 -2671.89105240939 0.000000000047 -2671.89105240945 -0.000000000065 -2671.89105241 10 2.665435802765e+03 -9.974906703100e+03 2.815012573618e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415164299 LenY= 1414961349 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) PT46967.800S Wed Sep 4 19:23:45 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl S P O O O N C C C C C C C H H H H H H H 0.305732 0.454932 0.394769 -0.201551 0.285128 -0.055448 -0.122947 -0.100111 0.273849 -1.738739 1.337314 -1.368209 0.616893 -0.681255 -0.416084 -0.398872 0.225203 0.198148 0.197454 0.207872 0.195700 0.202616 0.187606 -0.00000 -101.57801 -101.57746 -101.57555 -88.82349 -77.22335 -19.19467 -19.17475 -19.17350 -14.35612 -10.31446 -10.30168 -10.27165 -10.26903 -10.22879 -10.22802 -10.22735 -9.49244 -9.49189 -9.49035 -7.91152 -7.25736 -7.25680 -7.25504 -7.24718 -7.24669 -7.24666 -7.24611 -7.24532 -7.24452 -6.70319 -5.87603 -5.86806 -5.86800 -4.86589 -4.86481 -4.86348 -1.13122 -1.08314 -1.05502 -1.00391 -0.90946 -0.90571 -0.87232 -0.80918 -0.78615 -0.75182 -0.72391 -0.70246 -0.68562 -0.65697 -0.61938 -0.56460 -0.55816 -0.52822 -0.51559 -0.50101 -0.48308 -0.48140 -0.47317 -0.46714 -0.45484 -0.44971 -0.44887 -0.43761 -0.41883 -0.40476 -0.39045 -0.37297 -0.36899 -0.35898 -0.35526 -0.34537 -0.34187 -0.33932 -0.33478 -0.32760 -0.31511 -0.30149 -0.26955 -0.26370 -0.25654 -0.06660 -0.04833 -0.02387 -0.00715 -0.00296 0.00877 0.01507 0.01936 0.02093 0.02517 0.02654 0.03133 0.03707 0.04164 0.05027 0.05269 0.06012 0.06273 0.06829 0.07151 0.07249 0.07418 0.07803 0.08017 0.09034 0.09534 0.09757 0.10009 0.10351 0.10670 0.10760 0.11207 0.11771 0.11899 0.12244 0.12752 0.13248 0.13538 0.13975 0.14644 0.14881 0.15505 0.15970 0.16097 0.16685 0.17184 0.17680 0.18549 0.19276 0.19444 0.19829 0.20095 0.20870 0.21117 0.21262 0.21685 0.22024 0.22318 0.23099 0.23432 0.23886 0.24079 0.24741 0.25158 0.25650 0.25711 0.26818 0.26937 0.27722 0.27907 0.28239 0.29170 0.29379 0.29745 0.30088 0.30284 0.30835 0.31359 0.31596 0.32951 0.33328 0.33869 0.34483 0.35787 0.36420 0.37004 0.37159 0.38104 0.38129 0.39439 0.40426 0.40951 0.41951 0.43342 0.44310 0.44871 0.45144 0.45708 0.46280 0.46758 0.47309 0.47734 0.48358 0.49372 0.50299 0.50922 0.53021 0.54351 0.55575 0.56241 0.56595 0.57068 0.58339 0.59661 0.60009 0.60497 0.61240 0.61595 0.62463 0.64159 0.64439 0.65075 0.66386 0.67693 0.68133 0.69192 0.70197 0.71031 0.72936 0.74771 0.77384 0.78243 0.78888 0.80576 0.82680 0.83029 0.83064 0.83870 0.84229 0.84398 0.84506 0.85303 0.85971 0.86538 0.86844 0.87733 0.88260 0.89376 0.90242 0.91050 0.91780 0.92957 0.93775 0.94104 0.94773 0.95333 0.95961 0.96071 0.97114 0.98402 0.99777 1.00622 1.01314 1.03523 1.04631 1.07202 1.08719 1.09227 1.09847 1.10533 1.12279 1.13075 1.14944 1.16015 1.18243 1.18975 1.20654 1.21298 1.23141 1.25118 1.25820 1.26300 1.27690 1.28395 1.30347 1.30814 1.33227 1.35703 1.35928 1.38778 1.40578 1.41373 1.44854 1.45815 1.50136 1.52259 1.53930 1.55005 1.55459 1.56302 1.57474 1.58479 1.58944 1.62201 1.63748 1.65513 1.66840 1.68452 1.69501 1.70876 1.71173 1.72519 1.75305 1.75812 1.76135 1.77185 1.78365 1.79343 1.79961 1.83161 1.85671 1.87324 1.89462 1.91103 1.94883 1.95620 2.00399 2.01490 2.02452 2.02950 2.06136 2.07707 2.12276 2.13944 2.14123 2.17200 2.18007 2.22016 2.22249 2.25159 2.27145 2.30229 2.32995 2.33363 2.38512 2.43277 2.44528 2.44792 2.46578 2.49577 2.49745 2.50169 2.50971 2.52328 2.52555 2.54278 2.55178 2.57209 2.58644 2.60560 2.61976 2.64922 2.66698 2.67623 2.74491 2.74999 2.75794 2.77390 2.78948 2.79871 2.82099 2.84456 2.85959 2.87822 2.92304 2.95816 2.97673 2.98663 3.00382 3.00601 3.04480 3.07728 3.08177 3.09827 3.13564 3.14743 3.17839 3.21950 3.29927 3.31307 3.39712 3.43057 3.43600 3.52077 3.65036 3.77836 3.78441 3.79318 3.80806 3.81780 3.93485 3.95678 3.97428 4.01025 4.06162 4.34122 4.44537 5.00453 5.01300 5.03109 5.06015 5.08080 5.15931 5.21653 5.41083 5.47660 5.67796 7.21566 7.98442 9.76011 9.79093 9.80431 13.92902 13.96840 14.02207 17.35965 17.37665 17.48258 23.49986 23.79878 23.90592 23.91537 23.92016 23.94716 24.06078 25.77925 25.84145 25.86191 26.08820 26.11336 26.24502 26.56404 26.67880 26.74124 35.65732 49.87138 49.88038 49.92460 163.33063 189.18469 215.75219 215.78558 215.80272 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 Cl Cl S P O O O N C C C C C C C H H H H H H H 0.320970 0.469013 0.399374 -0.192219 0.293658 -0.081254 -0.142192 -0.135454 0.279764 -1.642590 1.381165 -1.459173 0.589396 -0.682088 -0.435940 -0.407931 0.230519 0.208536 0.201758 0.208766 0.199170 0.204613 0.192139 -0.00000 -2.91089077e-01 9.94333699e-01 -5.44758657e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7399 2.5273 -1.3846 2.9752 -123.3794 -115.8169 -134.6984 0.5447 -0.9075 5.9334 1.2522 8.8147 -10.0668 0.5447 -0.9075 5.9334 39.9152 -17.9161 -16.6299 22.3570 57.0578 0.0344 -11.6062 -0.2721 -17.1861 10.7399 -4984.1537 -2203.1474 -545.7021 160.6673 -14.6247 -12.7258 57.0238 -35.8684 19.7062 -1131.1271 -1007.4964 -481.8335 26.5525 -38.0840 13.0195 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2671.8910524 6.41E-9 2.4E-5 0.9591283,-3.4485773,2.489449,2.0776543,-0.1543765,-7.4932836 C01 [X(C7H7Cl3N1O3P1S1)] 0.2581676 1.1342793 -0.1302089 -0.000001160 0.000015849 0.000004095 0.000022056 -0.000006157 0.000008035 0.000001612 -0.000019284 0.000002147 -0.000003832 -0.000016676 -0.000016450 0.000014660 0.000067506 -0.000055358 -0.000070012 -0.000011586 0.000003269 0.000033326 -0.000011197 -0.000001497 -0.000021744 -0.000003121 0.000052545 -0.000010510 -0.000002366 -0.000004702 0.000075035 0.000002409 0.000015614 -0.000020197 -0.000034976 0.000035243 0.000023117 0.000017800 -0.000004407 -0.000072647 -0.000024893 0.000002706 0.000027366 0.000029983 -0.000032601 -0.000004406 0.000002006 0.000019303 0.000005700 -0.000002783 -0.000024547 -0.000002424 0.000000641 0.000010735 -0.000001883 0.000008905 0.000003408 0.000002802 0.000009704 0.000004576 0.000000190 0.000013780 -0.000001141 -0.000001734 -0.000012109 -0.000005584 0.000003877 -0.000008012 -0.000008728 0.000000807 -0.000015421 -0.000006660 315.4775609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;1;2;3;9;6;7;8;5;4;17;18;19;20;21;22;23/rA:23nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5254,2.6832,-1.8829;4.3265,.2968,1.1741;1.9943,-1.6768,2.2915;-1.8583,-2.1614,-1.3686;-2.3471,-.5247,-.4528;-1.2226,.6921,-.5656;-3.6053,.3024,-.9802;-2.7178,-.587,1.0941;.4079,-.324,.7158;.0738,.592,-.1734;1.0063,1.4856,-.712;2.3217,1.3936,-.2901;2.6695,.4197,.6442;1.6625,-.4227,1.1171;-3.6772,.7706,-2.36;-2.4471,-1.7405,1.9461;3.0726,2.0655,-.6838;-2.8702,1.4783,-2.5528;-4.6427,1.2626,-2.448;-3.6215,-.0764,-3.0451;-1.3796,-1.954,1.9588;-3.0138,-2.602,1.594;-2.7862,-1.4421,2.9354; Gaussian 16 GINC-DEPAZ22 ALCAMI Optimization Chlorpyrifos-methyl CONF3 water EM64L-G16RevC.01 63 C1[X(C7H7Cl3NO3PS)] 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 0 315.4775609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;1;2;3;9;6;7;8;5;4;17;18;19;20;21;22;23/rA:23nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5254,2.6832,-1.8829;4.3265,.2968,1.1741;1.9943,-1.6768,2.2915;-1.8583,-2.1614,-1.3686;-2.3471,-.5247,-.4528;-1.2226,.6921,-.5656;-3.6053,.3024,-.9802;-2.7178,-.587,1.0941;.4079,-.324,.7158;.0738,.592,-.1734;1.0063,1.4856,-.712;2.3217,1.3936,-.2901;2.6695,.4197,.6442;1.6625,-.4227,1.1171;-3.6772,.7706,-2.36;-2.4471,-1.7405,1.9461;3.0726,2.0655,-.6838;-2.8702,1.4783,-2.5528;-4.6427,1.2626,-2.448;-3.6215,-.0764,-3.0451;-1.3796,-1.954,1.9588;-3.0138,-2.602,1.594;-2.7862,-1.4421,2.9354; Optimization Chlorpyrifos-methyl CONF3 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 35 35 32 31 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 1 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 R23 1 2 3 4 5 5 5 6 7 8 9 9 10 11 12 12 13 15 15 15 16 16 16 11 13 14 5 6 7 8 10 15 16 10 14 11 12 13 17 14 18 19 20 21 22 23 1.7426 1.744 1.7498 1.9381 1.6607 1.5954 1.5919 1.3582 1.4588 1.4593 1.3196 1.3209 1.3993 1.3844 1.3937 1.0819 1.3955 1.0905 1.0872 1.0908 1.0887 1.0896 1.0875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 6 6 7 5 5 5 10 6 6 9 1 1 10 11 11 13 2 2 12 3 3 9 7 7 7 18 18 19 8 8 8 21 21 22 5 5 5 5 5 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 7 8 7 8 8 10 15 16 14 9 11 11 10 12 12 13 17 17 12 14 14 9 13 13 18 19 20 19 20 20 21 22 23 22 23 23 114.5746 118.7186 119.0022 97.565 104.6177 99.0838 124.9387 121.1928 123.7123 119.8081 119.1734 118.5437 122.2719 120.9081 120.8383 118.2536 119.1991 120.4869 120.3132 119.3439 122.6887 117.9673 115.9493 121.5526 122.4976 109.8178 105.4 110.0195 110.443 110.7978 110.2295 110.1007 109.8657 104.8508 111.0194 110.4184 110.415 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D37 4 7 8 4 6 8 4 6 7 5 5 5 5 5 5 5 5 14 14 10 10 6 6 9 9 1 1 10 10 11 11 17 17 2 2 12 12 5 5 5 5 5 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 7 7 7 8 8 8 10 10 15 15 15 16 16 16 10 10 14 14 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 15 15 15 16 16 16 9 11 18 19 20 21 22 23 6 11 3 13 1 12 1 12 13 17 13 17 2 14 2 14 3 9 3 9 -57.119 176.4582 74.9662 -56.6603 66.7849 172.9885 13.4696 -116.0242 143.6363 -22.3256 158.8517 -63.0827 177.9472 59.1256 59.1929 -63.3781 177.9684 -179.2588 -0.4819 -179.6874 0.5534 -1.1249 178.8712 -179.9091 0.087 -179.767 -0.079 0.2369 179.9249 179.7904 -0.1722 0.1019 -179.8607 0.0675 179.8134 -179.9713 -0.2254 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00072 0.00170 0.00171 0.00544 0.00595 0.01414 0.01686 0.01820 0.02253 0.02603 0.02834 0.02960 0.03950 0.04299 0.08236 0.08282 0.08292 0.08314 0.10033 0.10706 0.11805 0.11953 0.12489 0.13190 0.14271 0.14474 0.14933 0.16105 0.16663 0.18300 0.18589 0.18754 0.19036 0.19082 0.19200 0.19244 0.19927 0.20988 0.21873 0.23377 0.25640 0.26246 0.27422 0.28305 0.29992 0.31301 0.32445 0.33992 0.34328 0.34510 0.34664 0.35452 0.35557 0.35713 0.36516 0.38237 0.40437 0.41955 0.45039 0.46101 0.48130 0.52443 0.57939 Angle between quadratic step and forces= 76.30 degrees. 1 2 0.00086779 0.00000071 0.00000050 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 D37 3.29301 3.29570 3.30672 3.66241 3.13828 3.01490 3.00831 2.56667 2.75681 2.75772 2.49359 2.49616 2.64437 2.61619 2.63369 2.04446 2.63702 2.06074 2.05452 2.06137 2.05740 2.05896 2.05512 1.99970 2.07203 2.07698 1.70283 1.82592 1.72934 2.18059 2.11521 2.15919 2.09105 2.07997 2.06898 2.13405 2.11024 2.10903 2.06391 2.08042 2.10289 2.09986 2.08294 2.14132 2.05892 2.02370 2.12149 2.13799 1.91668 1.83958 1.92020 1.92759 1.93379 1.92387 1.92162 1.91752 1.82999 1.93765 1.92717 1.92710 -0.99691 3.07978 1.30841 -0.98891 1.16562 3.01922 0.23509 -2.02500 2.50693 -0.38965 2.77249 -1.10100 3.10577 1.03194 1.03311 -1.10616 3.10613 -3.12866 -0.00841 -3.13614 0.00966 -0.01963 3.12189 -3.14001 0.00152 -3.13753 -0.00138 0.00414 3.14028 3.13793 -0.00301 0.00178 -3.13916 0.00118 3.13834 -3.14109 -0.00393 0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00000 -0.00001 -0.00000 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00012 0.00006 0.00010 -0.00022 -0.00013 0.00022 0.00019 -0.00006 -0.00003 -0.00005 0.00001 -0.00009 0.00001 -0.00001 -0.00002 -0.00010 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00015 -0.00005 -0.00010 0.00004 -0.00000 -0.00004 -0.00002 0.00002 -0.00023 -0.00009 -0.00005 -0.00002 0.00007 0.00001 -0.00005 0.00003 -0.00012 0.00006 0.00006 -0.00006 -0.00003 0.00009 -0.00002 0.00001 0.00001 0.00008 0.00002 -0.00003 -0.00004 -0.00003 0.00000 0.00005 0.00006 0.00002 -0.00005 -0.00002 -0.00004 0.00102 0.00097 0.00100 0.00098 0.00118 0.00118 0.00078 0.00065 0.00061 -0.00101 -0.00097 0.00103 0.00102 0.00102 0.00047 0.00047 0.00048 0.00002 -0.00003 -0.00001 0.00005 -0.00005 -0.00004 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 0.00005 0.00002 0.00003 0.00001 -0.00001 -0.00007 0.00001 -0.00005 0.00005 0.00012 0.00006 0.00010 -0.00022 -0.00013 0.00022 0.00019 -0.00006 -0.00003 -0.00005 0.00001 -0.00009 0.00001 -0.00001 -0.00002 -0.00010 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00015 -0.00005 -0.00010 0.00004 -0.00000 -0.00004 -0.00002 0.00002 -0.00023 -0.00009 -0.00005 -0.00002 0.00007 0.00001 -0.00005 0.00003 -0.00012 0.00006 0.00006 -0.00006 -0.00003 0.00009 -0.00002 0.00001 0.00001 0.00008 0.00002 -0.00003 -0.00004 -0.00003 0.00000 0.00005 0.00006 0.00002 -0.00005 -0.00002 -0.00004 0.00102 0.00097 0.00100 0.00098 0.00118 0.00118 0.00078 0.00065 0.00061 -0.00101 -0.00097 0.00103 0.00102 0.00102 0.00047 0.00047 0.00048 0.00002 -0.00003 -0.00001 0.00005 -0.00005 -0.00004 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 0.00005 0.00002 0.00003 0.00001 -0.00001 -0.00007 0.00001 -0.00005 3.29306 3.29582 3.30677 3.66251 3.13806 3.01477 3.00854 2.56686 2.75675 2.75769 2.49354 2.49617 2.64428 2.61620 2.63368 2.04444 2.63692 2.06074 2.05451 2.06137 2.05740 2.05896 2.05512 1.99985 2.07198 2.07688 1.70287 1.82592 1.72930 2.18057 2.11523 2.15896 2.09096 2.07992 2.06895 2.13412 2.11026 2.10898 2.06395 2.08030 2.10295 2.09992 2.08289 2.14129 2.05901 2.02367 2.12151 2.13800 1.91676 1.83960 1.92017 1.92756 1.93376 1.92387 1.92167 1.91758 1.83001 1.93760 1.92715 1.92706 -0.99590 3.08075 1.30941 -0.98793 1.16679 3.02039 0.23587 -2.02435 2.50754 -0.39067 2.77151 -1.09997 3.10679 1.03296 1.03358 -1.10569 3.10662 -3.12864 -0.00844 -3.13614 0.00971 -0.01969 3.12185 -3.14001 0.00152 -3.13751 -0.00135 0.00414 3.14030 3.13798 -0.00298 0.00181 -3.13916 0.00117 3.13826 -3.14108 -0.00398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000012 0.002743 0.000868 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.395457e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 450 A 434 A 434 711 450 81 81 1822.5843262962 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 -0.0277316979 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.430313 0.000000 6.212344 3.253091 0.000000 5.423741 7.124553 5.336047 0.000000 4.537420 6.918012 5.263704 1.938063 0.000000 2.959009 5.828869 4.911589 3.031679 1.660706 0.000000 4.852486 8.219160 6.780652 3.045145 1.595414 2.449675 0.000000 5.484206 7.100010 4.982556 3.046648 1.591931 2.574214 2.425191 0.000000 3.976240 3.993793 2.613343 3.585593 2.999394 2.309385 4.401708 3.159563 0.000000 2.738589 4.470766 3.861497 3.569668 2.680726 1.358223 3.777711 3.284840 1.319552 0.000000 1.742586 3.999278 4.471903 4.683739 3.918447 2.370499 4.768542 4.628950 2.381430 1.399341 0.000000 2.725179 2.714069 4.024815 5.592208 5.050165 3.623552 6.065981 5.588894 2.761204 2.389333 1.384426 0.000000 4.013321 1.744009 2.750408 5.586921 5.221278 4.084910 6.482712 5.499028 2.381753 2.726796 2.396155 1.393687 0.000000 4.465445 2.759999 1.749839 4.647341 4.307258 3.521180 5.716192 4.383517 1.320913 2.284496 2.723604 2.390350 1.395453 0.000000 4.641970 8.762024 7.732541 3.589952 2.661659 3.041503 1.458840 3.833341 5.229429 4.345511 5.016192 6.376418 7.030533 6.482824 0.000000 6.562556 7.115374 4.455334 3.392724 2.691218 3.704814 3.752065 1.459321 3.416375 4.035834 5.422125 6.129005 5.704496 4.394669 5.134302 0.000000 2.882291 2.855235 4.901043 6.530665 6.011394 4.511071 6.913155 6.612639 3.843083 3.380043 2.146364 1.081880 2.152879 3.379820 7.074358 7.202106 0.000000 3.664840 8.190093 7.555455 3.958935 2.948830 2.698383 2.096684 4.193877 4.967680 3.887728 4.291356 5.664113 6.482985 6.134128 1.090494 5.547905 6.257408 0.000000 5.389595 9.721066 8.669094 4.543279 3.527762 3.945351 2.037792 4.435420 6.167337 5.279178 5.913969 7.292219 7.983764 7.436845 1.087203 5.757354 7.955129 1.788681 0.000000 5.115046 9.006238 7.910683 3.204235 2.923262 3.534590 2.099450 4.267436 5.517498 4.727538 5.412971 6.713611 7.309859 6.735418 1.090832 5.390816 7.414550 1.795504 1.786642 0.000000 6.315985 6.183950 3.401618 3.367971 2.965541 3.660458 4.322334 2.099288 2.719785 3.624980 4.965512 5.473865 4.874182 3.508241 5.599465 1.088732 6.554563 5.861418 6.357184 5.795759 0.000000 7.249031 7.903071 5.140380 3.210283 2.991418 4.327008 3.925776 2.096992 4.203405 4.781032 6.179549 6.926852 6.506303 5.181154 5.239127 1.089556 8.001150 5.819334 5.824592 5.316920 1.795392 0.000000 7.155464 7.530962 4.829374 4.461164 3.537477 4.388171 4.364144 2.031220 4.047071 4.688405 6.021390 6.673421 6.203206 4.912829 5.807804 1.087524 7.728341 6.217313 6.304163 6.191073 1.787231 1.787870 0.000000 C7H7Cl3NO3PS 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 0 315.4775609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;1;2;3;9;6;7;8;5;4;17;18;19;20;21;22;23/rA:23nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1851,3.3439,-.187;-4.559,.1519,.2221;-2.5526,-2.3972,-.021;2.283,-1.0598,1.796;2.3296,-.4299,-.0363;1.2073,.7411,-.3928;3.6218,.3561,-.5441;2.1972,-1.4867,-1.2194;-.6602,-.6038,-.2005;-.1349,.6062,-.234;-.9162,1.763,-.1364;-2.2862,1.6187,.0015;-2.8343,.338,.043;-1.9657,-.7492,-.0613;4.0886,1.5605,.1341;1.762,-2.8664,-1.0281;-2.9244,2.4887,.0813;3.3312,2.3418,.063;4.9914,1.8575,-.3938;4.3177,1.3368,1.1769;.7649,-2.8871,-.5914;2.4758,-3.3958,-.3977;1.7475,-3.2953,-2.0274; 0.4592405 0.2206280 0.1642989 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= 434 RedAO= T EigKep= 1.51D-06 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 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= 443 443 443 443 443 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -2671.89105240951 -2671.89105240937 0.000000000138 -2671.89105241 2 2.665435802777e+03 -9.974906702955e+03 2.815012573462e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415164299 LenY= 1414961349 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. 7079 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= 790000000 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= 3.97D-14 1.39D-09 XBig12= 2.08D+02 5.27D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 3.97D-14 1.39D-09 XBig12= 3.99D+01 1.28D+00. 69 vectors produced by pass 2 Test12= 3.97D-14 1.39D-09 XBig12= 4.46D-01 8.82D-02. 69 vectors produced by pass 3 Test12= 3.97D-14 1.39D-09 XBig12= 3.55D-03 7.10D-03. 69 vectors produced by pass 4 Test12= 3.97D-14 1.39D-09 XBig12= 1.85D-05 5.35D-04. 63 vectors produced by pass 5 Test12= 3.97D-14 1.39D-09 XBig12= 4.70D-08 2.09D-05. 38 vectors produced by pass 6 Test12= 3.97D-14 1.39D-09 XBig12= 8.82D-11 1.78D-06. 3 vectors produced by pass 7 Test12= 3.97D-14 1.39D-09 XBig12= 1.57D-13 1.03D-07. 2 vectors produced by pass 8 Test12= 3.97D-14 1.39D-09 XBig12= 3.08D-16 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 451 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.604 23.914 278.661 -4.725 -5.540 183.866 298.800 27.902 303.826 -10.362 -11.444 211.427 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT23124.900S Wed Sep 4 20:12:39 2024 -101.57801 -101.57746 -101.57555 -88.82349 -77.22335 -19.19467 -19.17475 -19.17350 -14.35612 -10.31446 -10.30168 -10.27165 -10.26903 -10.22879 -10.22802 -10.22735 -9.49244 -9.49189 -9.49035 -7.91152 -7.25736 -7.25680 -7.25504 -7.24718 -7.24669 -7.24666 -7.24611 -7.24532 -7.24452 -6.70319 -5.87603 -5.86806 -5.86800 -4.86589 -4.86481 -4.86348 -1.13122 -1.08314 -1.05502 -1.00391 -0.90946 -0.90571 -0.87232 -0.80918 -0.78615 -0.75182 -0.72391 -0.70246 -0.68562 -0.65697 -0.61938 -0.56460 -0.55816 -0.52822 -0.51559 -0.50101 -0.48308 -0.48140 -0.47317 -0.46714 -0.45484 -0.44971 -0.44887 -0.43761 -0.41883 -0.40476 -0.39045 -0.37297 -0.36899 -0.35898 -0.35526 -0.34537 -0.34187 -0.33932 -0.33478 -0.32760 -0.31511 -0.30149 -0.26955 -0.26370 -0.25654 -0.06660 -0.04833 -0.02387 -0.00715 -0.00296 0.00877 0.01507 0.01936 0.02093 0.02517 0.02654 0.03133 0.03707 0.04164 0.05027 0.05269 0.06012 0.06273 0.06829 0.07151 0.07249 0.07418 0.07803 0.08017 0.09034 0.09534 0.09757 0.10009 0.10351 0.10670 0.10760 0.11207 0.11771 0.11899 0.12244 0.12752 0.13248 0.13538 0.13975 0.14644 0.14881 0.15505 0.15970 0.16097 0.16685 0.17184 0.17680 0.18549 0.19276 0.19444 0.19829 0.20095 0.20870 0.21117 0.21262 0.21685 0.22024 0.22318 0.23099 0.23432 0.23886 0.24079 0.24741 0.25158 0.25650 0.25711 0.26818 0.26937 0.27722 0.27907 0.28239 0.29170 0.29379 0.29745 0.30088 0.30284 0.30835 0.31359 0.31596 0.32951 0.33328 0.33869 0.34483 0.35787 0.36420 0.37004 0.37159 0.38104 0.38129 0.39439 0.40426 0.40951 0.41951 0.43342 0.44310 0.44871 0.45144 0.45708 0.46280 0.46758 0.47309 0.47734 0.48358 0.49372 0.50299 0.50922 0.53021 0.54351 0.55575 0.56241 0.56595 0.57068 0.58339 0.59661 0.60009 0.60497 0.61240 0.61595 0.62463 0.64159 0.64439 0.65075 0.66386 0.67693 0.68133 0.69192 0.70197 0.71031 0.72936 0.74771 0.77384 0.78243 0.78888 0.80576 0.82680 0.83029 0.83064 0.83870 0.84229 0.84398 0.84506 0.85303 0.85971 0.86538 0.86844 0.87733 0.88260 0.89376 0.90242 0.91050 0.91780 0.92957 0.93775 0.94104 0.94773 0.95333 0.95961 0.96071 0.97114 0.98402 0.99777 1.00622 1.01314 1.03523 1.04631 1.07202 1.08719 1.09227 1.09847 1.10533 1.12279 1.13075 1.14944 1.16015 1.18243 1.18975 1.20654 1.21298 1.23141 1.25118 1.25820 1.26300 1.27690 1.28395 1.30347 1.30814 1.33227 1.35703 1.35928 1.38778 1.40578 1.41373 1.44854 1.45815 1.50136 1.52259 1.53930 1.55005 1.55459 1.56302 1.57474 1.58479 1.58944 1.62201 1.63748 1.65513 1.66840 1.68452 1.69501 1.70876 1.71173 1.72519 1.75305 1.75812 1.76135 1.77185 1.78365 1.79343 1.79961 1.83161 1.85671 1.87324 1.89462 1.91103 1.94883 1.95620 2.00399 2.01490 2.02452 2.02950 2.06136 2.07707 2.12276 2.13944 2.14123 2.17200 2.18007 2.22016 2.22249 2.25159 2.27145 2.30229 2.32995 2.33363 2.38512 2.43277 2.44528 2.44792 2.46578 2.49577 2.49745 2.50169 2.50971 2.52328 2.52555 2.54278 2.55178 2.57209 2.58644 2.60560 2.61976 2.64922 2.66698 2.67623 2.74491 2.74999 2.75794 2.77390 2.78948 2.79871 2.82099 2.84456 2.85959 2.87822 2.92304 2.95816 2.97673 2.98663 3.00382 3.00601 3.04480 3.07728 3.08177 3.09827 3.13564 3.14743 3.17839 3.21950 3.29927 3.31307 3.39712 3.43057 3.43600 3.52077 3.65036 3.77836 3.78441 3.79318 3.80806 3.81780 3.93485 3.95678 3.97428 4.01025 4.06162 4.34122 4.44537 5.00453 5.01300 5.03109 5.06015 5.08080 5.15931 5.21653 5.41083 5.47660 5.67796 7.21566 7.98442 9.76011 9.79093 9.80431 13.92902 13.96840 14.02207 17.35965 17.37665 17.48258 23.49986 23.79878 23.90592 23.91537 23.92016 23.94716 24.06078 25.77925 25.84145 25.86191 26.08820 26.11336 26.24502 26.56404 26.67880 26.74124 35.65732 49.87138 49.88038 49.92460 163.33063 189.18469 215.75219 215.78558 215.80272 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 Cl Cl S P O O O N C C C C C C C H H H H H H H 0.320970 0.469013 0.399374 -0.192219 0.293658 -0.081254 -0.142192 -0.135454 0.279764 -1.642590 1.381165 -1.459173 0.589396 -0.682088 -0.435940 -0.407931 0.230519 0.208536 0.201758 0.208766 0.199170 0.204613 0.192139 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl S P O O O N C C C C C C C 0.320970 0.469013 0.399374 -0.192219 0.293658 -0.081254 -0.142192 -0.135454 0.279764 -1.642590 1.381165 -1.228654 0.589396 -0.682088 0.183121 0.187991 0.00000 -2.91089174e-01 9.94333711e-01 -5.44758650e-01 2.84604210e+02 2.39141292e+01 2.78661214e+02 -4.72462661e+00 -5.54010264e+00 1.83865560e+02 -8.6911 -0.0032 -0.0022 -0.0022 1.4458 8.2724 15.3916 32.2228 49.0020 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 14.6725 32.1598 48.9217 68.5701 72.6167 91.3313 114.6768 125.6223 145.0252 155.7041 163.6235 182.7389 201.7817 227.3571 232.6959 279.3000 300.3290 339.2806 363.3728 385.3178 402.3691 408.5118 455.9449 468.9987 508.2546 558.1358 610.9401 656.8889 679.9887 719.6905 749.2149 789.4411 801.5033 821.9494 922.3689 950.2549 996.9065 1053.3218 1085.9383 1169.7115 1170.2593 1188.7041 1191.2272 1193.1910 1279.6071 1288.8040 1359.8067 1427.9130 1470.1485 1472.4895 1474.0272 1476.2919 1477.8993 1481.2169 1578.3490 1598.7622 3053.7267 3064.0142 3139.4660 3155.8619 3168.4971 3169.8065 3218.6550 9.8808 7.5456 5.2186 9.5054 2.7565 2.2181 1.2165 1.4504 9.0092 4.0750 10.5263 5.2529 25.2940 8.1989 11.4948 9.8596 10.6782 24.9748 8.5380 9.5618 9.1120 8.1306 11.6705 4.3948 14.4031 8.9252 13.2194 11.3012 10.2629 12.8904 8.8602 9.1067 10.1507 13.3877 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0.475550e+01 0.677196 1.559301 4 0.354961e+01 0.550180 1.266837 5 0.338282e+01 0.529279 1.218710 6 0.280554e+01 0.448017 1.031597 7 0.235291e+01 0.371606 0.855655 8 0.219980e+01 0.342382 0.788364 9 0.198674e+01 0.298140 0.686494 10 0.189292e+01 0.277132 0.638121 11 0.183160e+01 0.262830 0.605189 12 0.170654e+01 0.232118 0.534471 13 0.160686e+01 0.205979 0.474285 14 0.150110e+01 0.176409 0.406196 15 0.148221e+01 0.170908 0.393531 16 0.135100e+01 0.130656 0.300845 17 0.130674e+01 0.116189 0.267535 18 0.124148e+01 0.093941 0.216307 19 0.120943e+01 0.082580 0.190148 20 0.118450e+01 0.073536 0.169322 21 0.116749e+01 0.067252 0.154853 22 0.116180e+01 0.065133 0.149973 23 0.112458e+01 0.050989 0.117406 24 0.111609e+01 0.047698 0.109830 25 0.109417e+01 0.039084 0.089994 26 0.107256e+01 0.030422 0.070049 27 0.105534e+01 0.023390 0.053859 0.100000e+01 0.000000 0.000000 0.225943e+09 8.353998 19.235792 0.672667e+07 6.827800 15.721591 F3 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7399 2.5273 -1.3846 2.9752 -123.3794 -115.8169 -134.6984 0.5447 -0.9075 5.9334 1.2522 8.8147 -10.0668 0.5447 -0.9075 5.9334 39.9152 -17.9161 -16.6299 22.3570 57.0578 0.0344 -11.6062 -0.2721 -17.1861 10.7399 -4984.1537 -2203.1474 -545.7021 160.6673 -14.6247 -12.7258 57.0238 -35.8684 19.7062 -1131.1271 -1007.4964 -481.8335 26.5525 -38.0840 13.0195 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2671.8910524 9.676E-10 2.4E-5 0.142281 0.1601686 -2671.7308838 -2671.7299397 -2671.79806 0.9591287,-3.4485775,2.4894487,2.0776545,-0.1543763,-7.4932835 C01 [X(C7H7Cl3N1O3P1S1)] 0.2581677 1.1342793 -0.1302089 -0.1211022 0.1632606 -0.1570213 0.2324578 -0.5610504 0.4990478 -0.2136885 0.4913828 -0.5252129 -0.9951609 0.0404852 -0.3137053 0.0166494 -0.0535084 0.0120367 -0.2616329 0.0180664 -0.132642 -0.091397 0.1068085 -0.1039821 0.2288752 -0.6471658 0.5793614 -0.210408 0.5261342 -0.6082104 -0.6479938 0.1789905 0.0806009 -0.0210787 -1.1841864 -0.3840877 0.018301 -0.3619251 -0.7770799 3.6261488 -0.2074145 0.2359803 0.4145726 3.7133124 0.634334 -0.1804413 0.2515181 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AuxInfo=1/0/N:10;11;12;13;14;15;16;1;2;3;9;6;7;8;5;4;17;18;19;20;21;22;23/rA:23nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5254,2.6832,-1.8829;4.3265,.2968,1.1741;1.9943,-1.6768,2.2915;-1.8583,-2.1614,-1.3686;-2.3471,-.5247,-.4528;-1.2226,.6921,-.5656;-3.6053,.3024,-.9802;-2.7178,-.587,1.0941;.4079,-.324,.7158;.0738,.592,-.1734;1.0063,1.4856,-.712;2.3217,1.3936,-.2901;2.6695,.4197,.6442;1.6625,-.4227,1.1171;-3.6772,.7706,-2.36;-2.4471,-1.7405,1.9461;3.0726,2.0655,-.6838;-2.8702,1.4783,-2.5528;-4.6427,1.2626,-2.448;-3.6215,-.0764,-3.0451;-1.3796,-1.954,1.9588;-3.0138,-2.602,1.594;-2.7862,-1.4421,2.9354; Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C7H7Cl3NO3PS)] 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 0 315.4775609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;1;2;3;9;6;7;8;5;4;17;18;19;20;21;22;23/rA:23nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5254,2.6832,-1.8829;4.3265,.2968,1.1741;1.9943,-1.6768,2.2915;-1.8583,-2.1614,-1.3686;-2.3471,-.5247,-.4528;-1.2226,.6921,-.5656;-3.6053,.3024,-.9802;-2.7178,-.587,1.0941;.4079,-.324,.7158;.0738,.592,-.1734;1.0063,1.4856,-.712;2.3217,1.3936,-.2901;2.6695,.4197,.6442;1.6625,-.4227,1.1171;-3.6772,.7706,-2.36;-2.4471,-1.7405,1.9461;3.0726,2.0655,-.6838;-2.8702,1.4783,-2.5528;-4.6427,1.2626,-2.448;-3.6215,-.0764,-3.0451;-1.3796,-1.954,1.9588;-3.0138,-2.602,1.594;-2.7862,-1.4421,2.9354; 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 Chlorpyrifos-methyl CONF3 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 35 35 32 31 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 1 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 450 A 434 A 434 711 450 81 81 1822.5843262962 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 -0.0277316979 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.430313 0.000000 6.212344 3.253091 0.000000 5.423741 7.124553 5.336047 0.000000 4.537420 6.918012 5.263704 1.938063 0.000000 2.959009 5.828869 4.911589 3.031679 1.660706 0.000000 4.852486 8.219160 6.780652 3.045145 1.595414 2.449675 0.000000 5.484206 7.100010 4.982556 3.046648 1.591931 2.574214 2.425191 0.000000 3.976240 3.993793 2.613343 3.585593 2.999394 2.309385 4.401708 3.159563 0.000000 2.738589 4.470766 3.861497 3.569668 2.680726 1.358223 3.777711 3.284840 1.319552 0.000000 1.742586 3.999278 4.471903 4.683739 3.918447 2.370499 4.768542 4.628950 2.381430 1.399341 0.000000 2.725179 2.714069 4.024815 5.592208 5.050165 3.623552 6.065981 5.588894 2.761204 2.389333 1.384426 0.000000 4.013321 1.744009 2.750408 5.586921 5.221278 4.084910 6.482712 5.499028 2.381753 2.726796 2.396155 1.393687 0.000000 4.465445 2.759999 1.749839 4.647341 4.307258 3.521180 5.716192 4.383517 1.320913 2.284496 2.723604 2.390350 1.395453 0.000000 4.641970 8.762024 7.732541 3.589952 2.661659 3.041503 1.458840 3.833341 5.229429 4.345511 5.016192 6.376418 7.030533 6.482824 0.000000 6.562556 7.115374 4.455334 3.392724 2.691218 3.704814 3.752065 1.459321 3.416375 4.035834 5.422125 6.129005 5.704496 4.394669 5.134302 0.000000 2.882291 2.855235 4.901043 6.530665 6.011394 4.511071 6.913155 6.612639 3.843083 3.380043 2.146364 1.081880 2.152879 3.379820 7.074358 7.202106 0.000000 3.664840 8.190093 7.555455 3.958935 2.948830 2.698383 2.096684 4.193877 4.967680 3.887728 4.291356 5.664113 6.482985 6.134128 1.090494 5.547905 6.257408 0.000000 5.389595 9.721066 8.669094 4.543279 3.527762 3.945351 2.037792 4.435420 6.167337 5.279178 5.913969 7.292219 7.983764 7.436845 1.087203 5.757354 7.955129 1.788681 0.000000 5.115046 9.006238 7.910683 3.204235 2.923262 3.534590 2.099450 4.267436 5.517498 4.727538 5.412971 6.713611 7.309859 6.735418 1.090832 5.390816 7.414550 1.795504 1.786642 0.000000 6.315985 6.183950 3.401618 3.367971 2.965541 3.660458 4.322334 2.099288 2.719785 3.624980 4.965512 5.473865 4.874182 3.508241 5.599465 1.088732 6.554563 5.861418 6.357184 5.795759 0.000000 7.249031 7.903071 5.140380 3.210283 2.991418 4.327008 3.925776 2.096992 4.203405 4.781032 6.179549 6.926852 6.506303 5.181154 5.239127 1.089556 8.001150 5.819334 5.824592 5.316920 1.795392 0.000000 7.155464 7.530962 4.829374 4.461164 3.537477 4.388171 4.364144 2.031220 4.047071 4.688405 6.021390 6.673421 6.203206 4.912829 5.807804 1.087524 7.728341 6.217313 6.304163 6.191073 1.787231 1.787870 0.000000 C7H7Cl3NO3PS 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 0 315.4775609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;1;2;3;9;6;7;8;5;4;17;18;19;20;21;22;23/rA:23nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1851,3.3439,-.187;-4.559,.1519,.2221;-2.5526,-2.3972,-.021;2.283,-1.0598,1.796;2.3296,-.4299,-.0363;1.2073,.7411,-.3928;3.6218,.3561,-.5441;2.1972,-1.4867,-1.2194;-.6602,-.6038,-.2005;-.1349,.6062,-.234;-.9162,1.763,-.1364;-2.2862,1.6187,.0015;-2.8343,.338,.043;-1.9657,-.7492,-.0613;4.0886,1.5605,.1341;1.762,-2.8664,-1.0281;-2.9244,2.4887,.0813;3.3312,2.3418,.063;4.9914,1.8575,-.3938;4.3177,1.3368,1.1769;.7649,-2.8871,-.5914;2.4758,-3.3958,-.3977;1.7475,-3.2953,-2.0274; 0.4592405 0.2206280 0.1642989 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= 434 RedAO= T EigKep= 1.51D-06 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 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= 443 443 443 443 443 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -2671.89105240958 -2671.89105240955 0.000000000034 -2671.89105241 2 2.665435802797e+03 -9.974906702808e+03 2.815012573294e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415164299 LenY= 1414961349 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. PT442.500S Wed Sep 4 20:13:35 2024 -101.57801 -101.57746 -101.57555 -88.82349 -77.22335 -19.19467 -19.17475 -19.17350 -14.35612 -10.31446 -10.30168 -10.27165 -10.26903 -10.22879 -10.22802 -10.22735 -9.49244 -9.49189 -9.49035 -7.91152 -7.25736 -7.25680 -7.25504 -7.24718 -7.24669 -7.24666 -7.24611 -7.24532 -7.24452 -6.70319 -5.87603 -5.86806 -5.86800 -4.86589 -4.86481 -4.86348 -1.13122 -1.08314 -1.05502 -1.00391 -0.90946 -0.90571 -0.87232 -0.80918 -0.78615 -0.75182 -0.72391 -0.70246 -0.68562 -0.65697 -0.61938 -0.56460 -0.55816 -0.52822 -0.51559 -0.50101 -0.48308 -0.48140 -0.47317 -0.46714 -0.45484 -0.44971 -0.44887 -0.43761 -0.41883 -0.40476 -0.39045 -0.37297 -0.36899 -0.35898 -0.35526 -0.34537 -0.34187 -0.33932 -0.33478 -0.32760 -0.31511 -0.30149 -0.26955 -0.26370 -0.25654 -0.06660 -0.04833 -0.02387 -0.00715 -0.00296 0.00877 0.01507 0.01936 0.02093 0.02517 0.02654 0.03133 0.03707 0.04164 0.05027 0.05269 0.06012 0.06273 0.06829 0.07151 0.07249 0.07418 0.07803 0.08017 0.09034 0.09534 0.09757 0.10009 0.10351 0.10670 0.10760 0.11207 0.11771 0.11899 0.12244 0.12752 0.13248 0.13538 0.13975 0.14644 0.14881 0.15505 0.15970 0.16097 0.16685 0.17184 0.17680 0.18549 0.19276 0.19444 0.19829 0.20095 0.20870 0.21117 0.21262 0.21685 0.22024 0.22318 0.23099 0.23432 0.23886 0.24079 0.24741 0.25158 0.25650 0.25711 0.26818 0.26937 0.27722 0.27907 0.28239 0.29170 0.29379 0.29745 0.30088 0.30284 0.30835 0.31359 0.31596 0.32951 0.33328 0.33869 0.34483 0.35787 0.36420 0.37004 0.37159 0.38104 0.38129 0.39439 0.40426 0.40951 0.41951 0.43342 0.44310 0.44871 0.45144 0.45708 0.46280 0.46758 0.47309 0.47734 0.48358 0.49372 0.50299 0.50922 0.53021 0.54351 0.55575 0.56241 0.56595 0.57068 0.58339 0.59661 0.60009 0.60497 0.61240 0.61595 0.62463 0.64159 0.64439 0.65075 0.66386 0.67693 0.68133 0.69192 0.70197 0.71031 0.72936 0.74771 0.77384 0.78243 0.78888 0.80576 0.82680 0.83029 0.83064 0.83870 0.84229 0.84398 0.84506 0.85303 0.85971 0.86538 0.86844 0.87733 0.88260 0.89376 0.90242 0.91050 0.91780 0.92957 0.93775 0.94104 0.94773 0.95333 0.95961 0.96071 0.97114 0.98402 0.99777 1.00622 1.01314 1.03523 1.04631 1.07202 1.08719 1.09227 1.09847 1.10533 1.12279 1.13075 1.14944 1.16015 1.18243 1.18975 1.20654 1.21298 1.23141 1.25118 1.25820 1.26300 1.27690 1.28395 1.30347 1.30814 1.33227 1.35703 1.35928 1.38778 1.40578 1.41373 1.44854 1.45815 1.50136 1.52259 1.53930 1.55005 1.55459 1.56302 1.57474 1.58479 1.58944 1.62201 1.63748 1.65513 1.66840 1.68452 1.69501 1.70876 1.71173 1.72519 1.75305 1.75812 1.76135 1.77185 1.78365 1.79343 1.79961 1.83161 1.85671 1.87324 1.89462 1.91103 1.94883 1.95620 2.00399 2.01490 2.02452 2.02950 2.06136 2.07707 2.12276 2.13944 2.14123 2.17200 2.18007 2.22016 2.22249 2.25159 2.27145 2.30229 2.32995 2.33363 2.38512 2.43277 2.44528 2.44792 2.46578 2.49577 2.49745 2.50169 2.50971 2.52328 2.52555 2.54278 2.55178 2.57209 2.58644 2.60560 2.61976 2.64922 2.66698 2.67623 2.74491 2.74999 2.75794 2.77390 2.78948 2.79871 2.82099 2.84456 2.85959 2.87822 2.92304 2.95816 2.97673 2.98663 3.00382 3.00601 3.04480 3.07728 3.08177 3.09827 3.13564 3.14743 3.17839 3.21950 3.29927 3.31307 3.39712 3.43057 3.43600 3.52077 3.65036 3.77836 3.78441 3.79318 3.80806 3.81780 3.93485 3.95678 3.97428 4.01025 4.06162 4.34122 4.44537 5.00453 5.01300 5.03109 5.06015 5.08080 5.15931 5.21653 5.41083 5.47660 5.67796 7.21566 7.98442 9.76011 9.79093 9.80431 13.92902 13.96840 14.02207 17.35965 17.37665 17.48258 23.49986 23.79878 23.90592 23.91537 23.92016 23.94716 24.06078 25.77925 25.84145 25.86191 26.08820 26.11336 26.24502 26.56404 26.67880 26.74124 35.65732 49.87138 49.88038 49.92460 163.33063 189.18469 215.75219 215.78558 215.80272 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 Cl Cl S P O O O N C C C C C C C H H H H H H H 0.320970 0.469013 0.399374 -0.192219 0.293658 -0.081254 -0.142192 -0.135454 0.279764 -1.642590 1.381165 -1.459173 0.589396 -0.682088 -0.435940 -0.407931 0.230519 0.208536 0.201758 0.208766 0.199170 0.204613 0.192139 -0.00000 -0.7399 2.5273 -1.3846 2.9752 -123.3794 -115.8169 -134.6984 0.5447 -0.9075 5.9334 1.2522 8.8147 -10.0668 0.5447 -0.9075 5.9334 39.9152 -17.9161 -16.6299 22.3570 57.0578 0.0344 -11.6062 -0.2721 -17.1861 10.7399 -4984.1537 -2203.1474 -545.7021 160.6673 -14.6247 -12.7258 57.0238 -35.8684 19.7062 -1131.1271 -1007.4964 -481.8335 26.5525 -38.0840 13.0195 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ22 ALCAMI 2024-09-04T00:00:00.000 0 Wavefunction Chlorpyrifos-methyl CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2671.8910524 RMSD=2.658e-10 Dipole=0.2581677,1.1342793,-0.1302089 Quadrupole=0.9591287,-3.4485774,2.4894487,2.0776545,-0.1543764,-7.4932835 PG=C01 [X(C7H7Cl3N1O3P1S1)] 0 0.5254493937 2.6832481792 -1.8829075868 0 4.3264874341 0.2968050112 1.1741010464 0 1.9943417246 -1.6768203892 2.2914643399 0 -1.8583009661 -2.1613510732 -1.368559655 0 -2.3471320108 -0.5247426585 -0.4527842126 0 -1.2226456621 0.6921166431 -0.5656025771 0 -3.6053188122 0.3023889164 -0.9801979773 0 -2.7178395399 -0.5870492898 1.0941284515 0 0.4079409001 -0.3239610644 0.7158163365 0 0.0738468709 0.5919830348 -0.1733655605 0 1.0062988716 1.48561791 -0.7119792283 0 2.3216703843 1.393588399 -0.2901207104 0 2.6694917419 0.4196800542 0.6441633946 0 1.6625359223 -0.422717097 1.117127352 0 -3.6771883201 0.7706252357 -2.3599814595 0 -2.447127011 -1.7405340495 1.9460710068 0 3.0726467655 2.0655241833 -0.6838235065 0 -2.8701941627 1.4782783342 -2.5527631365 0 -4.6427267255 1.2625584118 -2.4480046542 0 -3.621537079 -0.0763556179 -3.0451384554 0 -1.3796014568 -1.9539934214 1.9587628671 0 -3.0137628625 -2.6019808639 1.5939850316 0 -2.7861544461 -1.4420708207 2.9353581359 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C7H7Cl3NO3PS)] 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 0 315.4775609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;1;2;3;9;6;7;8;5;4;17;18;19;20;21;22;23/rA:23nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5254,2.6832,-1.8829;4.3265,.2968,1.1741;1.9943,-1.6768,2.2915;-1.8583,-2.1614,-1.3686;-2.3471,-.5247,-.4528;-1.2226,.6921,-.5656;-3.6053,.3024,-.9802;-2.7178,-.587,1.0941;.4079,-.324,.7158;.0738,.592,-.1734;1.0063,1.4856,-.712;2.3217,1.3936,-.2901;2.6695,.4197,.6442;1.6625,-.4227,1.1171;-3.6772,.7706,-2.36;-2.4471,-1.7405,1.9461;3.0726,2.0655,-.6838;-2.8702,1.4783,-2.5528;-4.6427,1.2626,-2.448;-3.6215,-.0764,-3.0451;-1.3796,-1.954,1.9588;-3.0138,-2.602,1.594;-2.7862,-1.4421,2.9354; 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 Chlorpyrifos-methyl CONF3 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 35 35 32 31 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 1 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 450 A 434 A 434 711 450 81 81 1822.5843262962 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 -0.0277316979 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.430313 0.000000 6.212344 3.253091 0.000000 5.423741 7.124553 5.336047 0.000000 4.537420 6.918012 5.263704 1.938063 0.000000 2.959009 5.828869 4.911589 3.031679 1.660706 0.000000 4.852486 8.219160 6.780652 3.045145 1.595414 2.449675 0.000000 5.484206 7.100010 4.982556 3.046648 1.591931 2.574214 2.425191 0.000000 3.976240 3.993793 2.613343 3.585593 2.999394 2.309385 4.401708 3.159563 0.000000 2.738589 4.470766 3.861497 3.569668 2.680726 1.358223 3.777711 3.284840 1.319552 0.000000 1.742586 3.999278 4.471903 4.683739 3.918447 2.370499 4.768542 4.628950 2.381430 1.399341 0.000000 2.725179 2.714069 4.024815 5.592208 5.050165 3.623552 6.065981 5.588894 2.761204 2.389333 1.384426 0.000000 4.013321 1.744009 2.750408 5.586921 5.221278 4.084910 6.482712 5.499028 2.381753 2.726796 2.396155 1.393687 0.000000 4.465445 2.759999 1.749839 4.647341 4.307258 3.521180 5.716192 4.383517 1.320913 2.284496 2.723604 2.390350 1.395453 0.000000 4.641970 8.762024 7.732541 3.589952 2.661659 3.041503 1.458840 3.833341 5.229429 4.345511 5.016192 6.376418 7.030533 6.482824 0.000000 6.562556 7.115374 4.455334 3.392724 2.691218 3.704814 3.752065 1.459321 3.416375 4.035834 5.422125 6.129005 5.704496 4.394669 5.134302 0.000000 2.882291 2.855235 4.901043 6.530665 6.011394 4.511071 6.913155 6.612639 3.843083 3.380043 2.146364 1.081880 2.152879 3.379820 7.074358 7.202106 0.000000 3.664840 8.190093 7.555455 3.958935 2.948830 2.698383 2.096684 4.193877 4.967680 3.887728 4.291356 5.664113 6.482985 6.134128 1.090494 5.547905 6.257408 0.000000 5.389595 9.721066 8.669094 4.543279 3.527762 3.945351 2.037792 4.435420 6.167337 5.279178 5.913969 7.292219 7.983764 7.436845 1.087203 5.757354 7.955129 1.788681 0.000000 5.115046 9.006238 7.910683 3.204235 2.923262 3.534590 2.099450 4.267436 5.517498 4.727538 5.412971 6.713611 7.309859 6.735418 1.090832 5.390816 7.414550 1.795504 1.786642 0.000000 6.315985 6.183950 3.401618 3.367971 2.965541 3.660458 4.322334 2.099288 2.719785 3.624980 4.965512 5.473865 4.874182 3.508241 5.599465 1.088732 6.554563 5.861418 6.357184 5.795759 0.000000 7.249031 7.903071 5.140380 3.210283 2.991418 4.327008 3.925776 2.096992 4.203405 4.781032 6.179549 6.926852 6.506303 5.181154 5.239127 1.089556 8.001150 5.819334 5.824592 5.316920 1.795392 0.000000 7.155464 7.530962 4.829374 4.461164 3.537477 4.388171 4.364144 2.031220 4.047071 4.688405 6.021390 6.673421 6.203206 4.912829 5.807804 1.087524 7.728341 6.217313 6.304163 6.191073 1.787231 1.787870 0.000000 C7H7Cl3NO3PS 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 0 315.4775609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;1;2;3;9;6;7;8;5;4;17;18;19;20;21;22;23/rA:23nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1851,3.3439,-.187;-4.559,.1519,.2221;-2.5526,-2.3972,-.021;2.283,-1.0598,1.796;2.3296,-.4299,-.0363;1.2073,.7411,-.3928;3.6218,.3561,-.5441;2.1972,-1.4867,-1.2194;-.6602,-.6038,-.2005;-.1349,.6062,-.234;-.9162,1.763,-.1364;-2.2862,1.6187,.0015;-2.8343,.338,.043;-1.9657,-.7492,-.0613;4.0886,1.5605,.1341;1.762,-2.8664,-1.0281;-2.9244,2.4887,.0813;3.3312,2.3418,.063;4.9914,1.8575,-.3938;4.3177,1.3368,1.1769;.7649,-2.8871,-.5914;2.4758,-3.3958,-.3977;1.7475,-3.2953,-2.0274; 0.4592405 0.2206280 0.1642989 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= 434 RedAO= T EigKep= 1.51D-06 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 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= 443 443 443 443 443 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -2671.89105240957 -2671.89105240951 0.000000000067 -2671.89105241 2 2.665435802797e+03 -9.974906702808e+03 2.815012573294e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415164299 LenY= 1414961349 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5059 275.16 0.1101 0.000 78 83 -0.13688 81 82 0.68392 -2671.72546280 2 Singlet-A 4.6945 264.11 0.0126 0.000 80 82 0.69844 3 Singlet-A 4.8644 254.88 0.0358 0.000 78 83 0.11459 79 82 0.68673 4 Singlet-A 5.1040 242.91 0.0848 0.000 79 83 0.23623 80 83 0.31699 81 83 0.57001 5 Singlet-A 5.1815 239.28 0.0449 0.000 79 83 -0.16485 80 83 0.61619 81 83 -0.27537 6 Singlet-A 5.4016 229.53 0.0001 0.000 79 84 -0.26011 81 84 0.64512 7 Singlet-A 5.4938 225.68 0.1356 0.000 78 82 -0.26711 79 83 0.60072 81 83 -0.22591 8 Singlet-A 5.6160 220.77 0.0036 0.000 77 82 0.68640 9 Singlet-A 5.9450 208.55 0.0686 0.000 78 82 0.23560 79 86 -0.14451 80 84 0.10222 81 85 0.58448 81 86 0.13419 10 Singlet-A 5.9668 207.79 0.0060 0.000 78 82 0.13137 79 84 0.16378 80 84 0.60499 80 85 -0.12970 81 84 0.11849 81 85 -0.13796 PT11863.600S Wed Sep 4 20:38:42 2024 -101.57801 -101.57746 -101.57555 -88.82349 -77.22335 -19.19467 -19.17475 -19.17350 -14.35612 -10.31446 -10.30168 -10.27165 -10.26903 -10.22879 -10.22802 -10.22735 -9.49244 -9.49189 -9.49035 -7.91152 -7.25736 -7.25680 -7.25504 -7.24718 -7.24669 -7.24666 -7.24611 -7.24532 -7.24452 -6.70319 -5.87603 -5.86806 -5.86800 -4.86589 -4.86481 -4.86348 -1.13122 -1.08314 -1.05502 -1.00391 -0.90946 -0.90571 -0.87232 -0.80918 -0.78615 -0.75182 -0.72391 -0.70246 -0.68562 -0.65697 -0.61938 -0.56460 -0.55816 -0.52822 -0.51559 -0.50101 -0.48308 -0.48140 -0.47317 -0.46714 -0.45484 -0.44971 -0.44887 -0.43761 -0.41883 -0.40476 -0.39045 -0.37297 -0.36899 -0.35898 -0.35526 -0.34537 -0.34187 -0.33932 -0.33478 -0.32760 -0.31511 -0.30149 -0.26955 -0.26370 -0.25654 -0.06660 -0.04833 -0.02387 -0.00715 -0.00296 0.00877 0.01507 0.01936 0.02093 0.02517 0.02654 0.03133 0.03707 0.04164 0.05027 0.05269 0.06012 0.06273 0.06829 0.07151 0.07249 0.07418 0.07803 0.08017 0.09034 0.09534 0.09757 0.10009 0.10351 0.10670 0.10760 0.11207 0.11771 0.11899 0.12244 0.12752 0.13248 0.13538 0.13975 0.14644 0.14881 0.15505 0.15970 0.16097 0.16685 0.17184 0.17680 0.18549 0.19276 0.19444 0.19829 0.20095 0.20870 0.21117 0.21262 0.21685 0.22024 0.22318 0.23099 0.23432 0.23886 0.24079 0.24741 0.25158 0.25650 0.25711 0.26818 0.26937 0.27722 0.27907 0.28239 0.29170 0.29379 0.29745 0.30088 0.30284 0.30835 0.31359 0.31596 0.32951 0.33328 0.33869 0.34483 0.35787 0.36420 0.37004 0.37159 0.38104 0.38129 0.39439 0.40426 0.40951 0.41951 0.43342 0.44310 0.44871 0.45144 0.45708 0.46280 0.46758 0.47309 0.47734 0.48358 0.49372 0.50299 0.50922 0.53021 0.54351 0.55575 0.56241 0.56595 0.57068 0.58339 0.59661 0.60009 0.60497 0.61240 0.61595 0.62463 0.64159 0.64439 0.65075 0.66386 0.67693 0.68133 0.69192 0.70197 0.71031 0.72936 0.74771 0.77384 0.78243 0.78888 0.80576 0.82680 0.83029 0.83064 0.83870 0.84229 0.84398 0.84506 0.85303 0.85971 0.86538 0.86844 0.87733 0.88260 0.89376 0.90242 0.91050 0.91780 0.92957 0.93775 0.94104 0.94773 0.95333 0.95961 0.96071 0.97114 0.98402 0.99777 1.00622 1.01314 1.03523 1.04631 1.07202 1.08719 1.09227 1.09847 1.10533 1.12279 1.13075 1.14944 1.16015 1.18243 1.18975 1.20654 1.21298 1.23141 1.25118 1.25820 1.26300 1.27690 1.28395 1.30347 1.30814 1.33227 1.35703 1.35928 1.38778 1.40578 1.41373 1.44854 1.45815 1.50136 1.52259 1.53930 1.55005 1.55459 1.56302 1.57474 1.58479 1.58944 1.62201 1.63748 1.65513 1.66840 1.68452 1.69501 1.70876 1.71173 1.72519 1.75305 1.75812 1.76135 1.77185 1.78365 1.79343 1.79961 1.83161 1.85671 1.87324 1.89462 1.91103 1.94883 1.95620 2.00399 2.01490 2.02452 2.02950 2.06136 2.07707 2.12276 2.13944 2.14123 2.17200 2.18007 2.22016 2.22249 2.25159 2.27145 2.30229 2.32995 2.33363 2.38512 2.43277 2.44528 2.44792 2.46578 2.49577 2.49745 2.50169 2.50971 2.52328 2.52555 2.54278 2.55178 2.57209 2.58644 2.60560 2.61976 2.64922 2.66698 2.67623 2.74491 2.74999 2.75794 2.77390 2.78948 2.79871 2.82099 2.84456 2.85959 2.87822 2.92304 2.95816 2.97673 2.98663 3.00382 3.00601 3.04480 3.07728 3.08177 3.09827 3.13564 3.14743 3.17839 3.21950 3.29927 3.31307 3.39712 3.43057 3.43600 3.52077 3.65036 3.77836 3.78441 3.79318 3.80806 3.81780 3.93485 3.95678 3.97428 4.01025 4.06162 4.34122 4.44537 5.00453 5.01300 5.03109 5.06015 5.08080 5.15931 5.21653 5.41083 5.47660 5.67796 7.21566 7.98442 9.76011 9.79093 9.80431 13.92902 13.96840 14.02207 17.35965 17.37665 17.48258 23.49986 23.79878 23.90592 23.91537 23.92016 23.94716 24.06078 25.77925 25.84145 25.86191 26.08820 26.11336 26.24502 26.56404 26.67880 26.74124 35.65732 49.87138 49.88038 49.92460 163.33063 189.18469 215.75219 215.78558 215.80272 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 Cl Cl S P O O O N C C C C C C C H H H H H H H 0.320970 0.469013 0.399374 -0.192219 0.293658 -0.081254 -0.142192 -0.135454 0.279764 -1.642590 1.381165 -1.459173 0.589396 -0.682088 -0.435940 -0.407931 0.230519 0.208536 0.201758 0.208766 0.199170 0.204613 0.192139 -0.00000 -0.7399 2.5273 -1.3846 2.9752 -123.3794 -115.8169 -134.6984 0.5447 -0.9075 5.9334 1.2522 8.8147 -10.0668 0.5447 -0.9075 5.9334 39.9152 -17.9161 -16.6299 22.3570 57.0578 0.0344 -11.6062 -0.2721 -17.1861 10.7399 -4984.1537 -2203.1474 -545.7021 160.6673 -14.6247 -12.7258 57.0238 -35.8684 19.7062 -1131.1271 -1007.4964 -481.8335 26.5525 -38.0840 13.0195 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ22 ALCAMI 2024-09-04T00:00:00.000 0 Electronic spectrum Chlorpyrifos-methyl CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2671.8910524 RMSD=4.479e-10 PG=C01 [X(C7H7Cl3N1O3P1S1)] 0 0.5254493937 2.6832481792 -1.8829075868 0 4.3264874341 0.2968050112 1.1741010464 0 1.9943417246 -1.6768203892 2.2914643399 0 -1.8583009661 -2.1613510732 -1.368559655 0 -2.3471320108 -0.5247426585 -0.4527842126 0 -1.2226456621 0.6921166431 -0.5656025771 0 -3.6053188122 0.3023889164 -0.9801979773 0 -2.7178395399 -0.5870492898 1.0941284515 0 0.4079409001 -0.3239610644 0.7158163365 0 0.0738468709 0.5919830348 -0.1733655605 0 1.0062988716 1.48561791 -0.7119792283 0 2.3216703843 1.393588399 -0.2901207104 0 2.6694917419 0.4196800542 0.6441633946 0 1.6625359223 -0.422717097 1.117127352 0 -3.6771883201 0.7706252357 -2.3599814595 0 -2.447127011 -1.7405340495 1.9460710068 0 3.0726467655 2.0655241833 -0.6838235065 0 -2.8701941627 1.4782783342 -2.5527631365 0 -4.6427267255 1.2625584118 -2.4480046542 0 -3.621537079 -0.0763556179 -3.0451384554 0 -1.3796014568 -1.9539934214 1.9587628671 0 -3.0137628625 -2.6019808639 1.5939850316 0 -2.7861544461 -1.4420708207 2.9353581359 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C7H7Cl3NO3PS)] 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 0 315.4775609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;1;2;3;9;6;7;8;5;4;17;18;19;20;21;22;23/rA:23nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5254,2.6832,-1.8829;4.3265,.2968,1.1741;1.9943,-1.6768,2.2915;-1.8583,-2.1614,-1.3686;-2.3471,-.5247,-.4528;-1.2226,.6921,-.5656;-3.6053,.3024,-.9802;-2.7178,-.587,1.0941;.4079,-.324,.7158;.0738,.592,-.1734;1.0063,1.4856,-.712;2.3217,1.3936,-.2901;2.6695,.4197,.6442;1.6625,-.4227,1.1171;-3.6772,.7706,-2.36;-2.4471,-1.7405,1.9461;3.0726,2.0655,-.6838;-2.8702,1.4783,-2.5528;-4.6427,1.2626,-2.448;-3.6215,-.0764,-3.0451;-1.3796,-1.954,1.9588;-3.0138,-2.602,1.594;-2.7862,-1.4421,2.9354; 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 Chlorpyrifos-methyl CONF3 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 35 35 32 31 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 1 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 823 A 727 A 727 1084 823 81 81 1822.5843262962 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 -0.0277316979 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.430313 0.000000 6.212344 3.253091 0.000000 5.423741 7.124553 5.336047 0.000000 4.537420 6.918012 5.263704 1.938063 0.000000 2.959009 5.828869 4.911589 3.031679 1.660706 0.000000 4.852486 8.219160 6.780652 3.045145 1.595414 2.449675 0.000000 5.484206 7.100010 4.982556 3.046648 1.591931 2.574214 2.425191 0.000000 3.976240 3.993793 2.613343 3.585593 2.999394 2.309385 4.401708 3.159563 0.000000 2.738589 4.470766 3.861497 3.569668 2.680726 1.358223 3.777711 3.284840 1.319552 0.000000 1.742586 3.999278 4.471903 4.683739 3.918447 2.370499 4.768542 4.628950 2.381430 1.399341 0.000000 2.725179 2.714069 4.024815 5.592208 5.050165 3.623552 6.065981 5.588894 2.761204 2.389333 1.384426 0.000000 4.013321 1.744009 2.750408 5.586921 5.221278 4.084910 6.482712 5.499028 2.381753 2.726796 2.396155 1.393687 0.000000 4.465445 2.759999 1.749839 4.647341 4.307258 3.521180 5.716192 4.383517 1.320913 2.284496 2.723604 2.390350 1.395453 0.000000 4.641970 8.762024 7.732541 3.589952 2.661659 3.041503 1.458840 3.833341 5.229429 4.345511 5.016192 6.376418 7.030533 6.482824 0.000000 6.562556 7.115374 4.455334 3.392724 2.691218 3.704814 3.752065 1.459321 3.416375 4.035834 5.422125 6.129005 5.704496 4.394669 5.134302 0.000000 2.882291 2.855235 4.901043 6.530665 6.011394 4.511071 6.913155 6.612639 3.843083 3.380043 2.146364 1.081880 2.152879 3.379820 7.074358 7.202106 0.000000 3.664840 8.190093 7.555455 3.958935 2.948830 2.698383 2.096684 4.193877 4.967680 3.887728 4.291356 5.664113 6.482985 6.134128 1.090494 5.547905 6.257408 0.000000 5.389595 9.721066 8.669094 4.543279 3.527762 3.945351 2.037792 4.435420 6.167337 5.279178 5.913969 7.292219 7.983764 7.436845 1.087203 5.757354 7.955129 1.788681 0.000000 5.115046 9.006238 7.910683 3.204235 2.923262 3.534590 2.099450 4.267436 5.517498 4.727538 5.412971 6.713611 7.309859 6.735418 1.090832 5.390816 7.414550 1.795504 1.786642 0.000000 6.315985 6.183950 3.401618 3.367971 2.965541 3.660458 4.322334 2.099288 2.719785 3.624980 4.965512 5.473865 4.874182 3.508241 5.599465 1.088732 6.554563 5.861418 6.357184 5.795759 0.000000 7.249031 7.903071 5.140380 3.210283 2.991418 4.327008 3.925776 2.096992 4.203405 4.781032 6.179549 6.926852 6.506303 5.181154 5.239127 1.089556 8.001150 5.819334 5.824592 5.316920 1.795392 0.000000 7.155464 7.530962 4.829374 4.461164 3.537477 4.388171 4.364144 2.031220 4.047071 4.688405 6.021390 6.673421 6.203206 4.912829 5.807804 1.087524 7.728341 6.217313 6.304163 6.191073 1.787231 1.787870 0.000000 C7H7Cl3NO3PS 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 0 315.4775609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;1;2;3;9;6;7;8;5;4;17;18;19;20;21;22;23/rA:23nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1851,3.3439,-.187;-4.559,.1519,.2221;-2.5526,-2.3972,-.021;2.283,-1.0598,1.796;2.3296,-.4299,-.0363;1.2073,.7411,-.3928;3.6218,.3561,-.5441;2.1972,-1.4867,-1.2194;-.6602,-.6038,-.2005;-.1349,.6062,-.234;-.9162,1.763,-.1364;-2.2862,1.6187,.0015;-2.8343,.338,.043;-1.9657,-.7492,-.0613;4.0886,1.5605,.1341;1.762,-2.8664,-1.0281;-2.9244,2.4887,.0813;3.3312,2.3418,.063;4.9914,1.8575,-.3938;4.3177,1.3368,1.1769;.7649,-2.8871,-.5914;2.4758,-3.3958,-.3977;1.7475,-3.2953,-2.0274; 0.4592405 0.2206280 0.1642989 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= 727 RedAO= T EigKep= 1.25D-06 NBF= 727 NBsUse= 726 1.00D-06 EigRej= 8.37D-07 NBFU= 726 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= 810 810 810 810 810 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -2671.89318375416 -2671.98328071682 -0.090096962655 -2671.98111307920 0.002167637621 -2671.98570374121 -0.004590662013 -2671.98574458825 -0.000040847039 -2671.98575012535 -0.000005537104 -2671.98575163056 -0.000001505204 -2671.98575168019 -0.000000049632 -2671.98575168957 -0.000000009385 -2671.98575169040 -0.000000000827 -2671.98575169043 -0.000000000030 -2671.98575169044 -0.000000000006 -2671.98575169052 -0.000000000081 -2671.98575169 13 2.665104609882e+03 -9.975418143362e+03 2.815760507483e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414209071 LenY= 1413530919 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. PT12597.700S Wed Sep 4 21:05:03 2024 -101.57512 -101.57493 -101.57318 -88.81960 -77.20705 -19.19179 -19.17215 -19.17086 -14.35275 -10.31018 -10.29786 -10.26798 -10.26548 -10.22563 -10.22514 -10.22438 -9.48966 -9.48951 -9.48801 -7.90711 -7.25381 -7.25365 -7.25192 -7.24482 -7.24469 -7.24433 -7.24414 -7.24338 -7.24261 -6.68305 -5.87062 -5.86431 -5.86425 -4.84629 -4.84507 -4.84353 -1.12315 -1.07604 -1.04841 -0.99863 -0.90520 -0.90116 -0.86848 -0.80567 -0.77856 -0.74674 -0.71724 -0.69907 -0.68099 -0.65285 -0.61403 -0.56051 -0.55391 -0.52352 -0.51208 -0.49803 -0.48065 -0.47834 -0.47082 -0.46510 -0.45229 -0.44701 -0.44628 -0.43462 -0.41618 -0.40137 -0.38921 -0.37140 -0.36669 -0.35735 -0.35322 -0.34368 -0.34051 -0.33742 -0.33322 -0.32613 -0.31276 -0.29987 -0.26770 -0.26209 -0.25485 -0.06637 -0.04820 -0.02471 -0.00640 -0.00359 0.00894 0.01485 0.01802 0.01994 0.02436 0.02621 0.03054 0.03428 0.03938 0.04824 0.05244 0.05797 0.06102 0.06606 0.06958 0.07111 0.07209 0.07659 0.07926 0.08854 0.09323 0.09489 0.09811 0.10092 0.10323 0.10478 0.10829 0.11363 0.11507 0.11847 0.12377 0.12822 0.13087 0.13947 0.14301 0.14554 0.15063 0.15402 0.15703 0.16027 0.16256 0.16832 0.17711 0.18379 0.18541 0.19158 0.19380 0.19568 0.19915 0.20227 0.20491 0.20944 0.21468 0.21834 0.21983 0.22533 0.22623 0.23304 0.23651 0.23703 0.24417 0.25063 0.25425 0.25572 0.25845 0.26334 0.26544 0.26878 0.27376 0.27748 0.28037 0.28283 0.28893 0.29315 0.29383 0.29587 0.30267 0.30803 0.31309 0.31754 0.32216 0.32698 0.32841 0.33315 0.33728 0.34192 0.34594 0.35013 0.35534 0.36063 0.36475 0.36699 0.37375 0.37596 0.37914 0.38467 0.38885 0.39279 0.39657 0.40294 0.40828 0.41024 0.41792 0.42440 0.42936 0.43230 0.43464 0.43780 0.44290 0.44830 0.45760 0.46649 0.46978 0.47434 0.47995 0.48572 0.49778 0.50019 0.50294 0.51016 0.51931 0.52304 0.52985 0.53369 0.54288 0.54721 0.55079 0.55779 0.56329 0.57044 0.57425 0.58746 0.59337 0.59519 0.60013 0.60428 0.61341 0.61492 0.61945 0.62715 0.63566 0.63994 0.64492 0.64798 0.65519 0.66316 0.67093 0.67343 0.68153 0.69044 0.69248 0.69851 0.70861 0.71631 0.72260 0.73221 0.73766 0.74552 0.75307 0.75996 0.76059 0.77491 0.77724 0.78809 0.79489 0.81126 0.81353 0.81804 0.83484 0.84581 0.84739 0.85201 0.86293 0.86780 0.87192 0.88493 0.88891 0.89745 0.90623 0.92194 0.92852 0.93358 0.94099 0.95115 0.96183 0.96948 0.98177 0.99068 0.99695 1.00454 1.00678 1.01479 1.02432 1.03199 1.03731 1.04939 1.04996 1.06553 1.07045 1.07419 1.08211 1.08549 1.08980 1.09437 1.10792 1.10952 1.11159 1.11468 1.11784 1.12398 1.12739 1.13868 1.14234 1.14380 1.14846 1.15380 1.15646 1.16062 1.16321 1.16817 1.17229 1.18222 1.19257 1.19599 1.19783 1.20284 1.21403 1.21941 1.22237 1.23192 1.23761 1.24176 1.24384 1.24764 1.25923 1.26543 1.28023 1.28679 1.29353 1.29685 1.30758 1.31276 1.31851 1.32416 1.33491 1.33759 1.34916 1.35386 1.36191 1.37384 1.37960 1.39628 1.40512 1.40896 1.41559 1.41898 1.43419 1.43778 1.44668 1.46114 1.46489 1.47469 1.48148 1.48695 1.50229 1.51014 1.51314 1.53309 1.55052 1.55604 1.58447 1.60161 1.60624 1.61116 1.63776 1.64773 1.65596 1.68794 1.70366 1.70905 1.72033 1.73647 1.74821 1.75721 1.76771 1.78221 1.79695 1.81101 1.81415 1.82232 1.83850 1.84940 1.85904 1.86126 1.89213 1.90888 1.91944 1.92879 1.93243 1.95527 1.96130 1.97440 1.98019 1.98411 1.98810 2.00626 2.00824 2.02950 2.03728 2.04577 2.05247 2.05696 2.06390 2.06946 2.08059 2.08697 2.10043 2.10093 2.11085 2.11619 2.12222 2.12581 2.13934 2.14399 2.15283 2.16582 2.17071 2.18295 2.18739 2.19683 2.20357 2.21547 2.23193 2.24259 2.25246 2.25628 2.26023 2.26762 2.28431 2.29406 2.30120 2.31552 2.33020 2.34294 2.34391 2.36873 2.38874 2.41736 2.42853 2.43920 2.45350 2.46146 2.46568 2.50032 2.55363 2.56403 2.58041 2.58845 2.60387 2.61438 2.65500 2.66013 2.68609 2.69664 2.72116 2.74503 2.76672 2.78463 2.79387 2.80253 2.81185 2.81777 2.82101 2.83677 2.84545 2.86178 2.87882 2.89995 2.90496 2.92545 2.93262 2.93971 2.94317 2.94650 2.95658 2.96584 2.97920 2.99436 3.02060 3.03462 3.04157 3.05220 3.06550 3.09754 3.12246 3.12991 3.16902 3.20783 3.21289 3.23412 3.24278 3.25841 3.29191 3.30031 3.30412 3.33055 3.33573 3.35690 3.36282 3.37379 3.38068 3.38567 3.40752 3.41849 3.42710 3.45736 3.48422 3.51048 3.52060 3.53329 3.53880 3.55350 3.56462 3.56998 3.58196 3.59397 3.60751 3.62251 3.64024 3.64682 3.66194 3.67896 3.73564 3.74875 3.76248 3.76967 3.77460 3.79148 3.80118 3.84737 3.85905 3.86752 3.89943 3.92724 3.93702 4.02087 4.08189 4.14474 4.15358 4.16408 4.16826 4.18463 4.19098 4.20259 4.22065 4.25617 4.25803 4.27512 4.29196 4.29297 4.30577 4.31025 4.32452 4.34972 4.36272 4.39383 4.40385 4.41132 4.42136 4.43226 4.44707 4.45610 4.47877 4.48719 4.50103 4.50721 4.52317 4.53068 4.57918 4.62537 4.70810 4.71628 4.73115 4.75278 4.78265 4.83229 4.83276 4.87420 4.91213 5.02615 5.05911 5.06162 5.10232 5.11228 5.12267 5.12693 5.14464 5.15437 5.15862 5.16335 5.18233 5.20122 5.20733 5.22333 5.22679 5.22834 5.25169 5.25871 5.26255 5.27083 5.28672 5.29771 5.32599 5.34673 5.35403 5.36311 5.39741 5.41333 5.43673 5.46604 5.47318 5.53883 5.56006 5.56632 5.60152 5.61947 5.65332 5.68385 5.68694 5.75274 5.78315 5.79331 5.81109 5.82257 5.84395 5.86329 5.87909 5.88376 5.89251 5.93853 5.99445 6.04152 6.17732 6.31342 6.34322 6.39016 6.48534 6.72596 6.95816 7.08712 7.10311 7.12758 7.17167 7.24706 7.25503 7.27080 7.27320 7.28414 7.33200 7.35063 7.36150 7.38534 7.42475 7.47820 7.49544 7.53402 7.56908 7.72725 7.79539 7.84679 7.88134 7.90889 7.91321 7.92555 7.94464 7.98615 8.04965 8.10754 8.13323 8.18054 8.18873 8.24689 8.25964 8.37271 8.41235 8.77100 10.00274 10.09015 10.11638 10.39814 10.53115 10.70703 11.13231 11.49386 14.21728 14.24185 14.28770 14.36601 14.37288 14.38534 14.39896 14.41586 14.44224 14.46406 14.49820 14.52939 14.70421 14.78319 14.80461 14.85131 14.91468 15.03882 17.50329 17.53669 17.76641 24.11738 24.25842 24.26207 24.85434 25.16233 25.32464 25.62455 25.90049 26.08324 26.15213 26.80537 27.07184 27.22077 27.99998 28.30242 28.61147 36.36805 50.13024 50.13620 50.24060 164.34651 189.37183 216.02518 216.10389 216.12937 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 Cl Cl S P O O O N C C C C C C C H H H H H H H -0.343296 -0.230406 -0.533750 -0.720027 1.352908 -0.645206 -0.576438 -0.561863 -0.885162 0.510659 1.205583 -0.626044 1.108454 -0.081978 -0.145348 -0.149929 0.178434 0.200212 0.172370 0.186344 0.231122 0.179831 0.173531 -0.00000 -0.4999 2.5282 -1.6655 3.0684 -122.4963 -115.7425 -133.5287 0.5814 -1.7275 5.9089 1.4262 8.1800 -9.6062 0.5814 -1.7275 5.9089 45.4493 -17.4318 -17.9402 21.6922 55.3432 -2.9928 -10.2844 -0.3887 -17.2160 10.8039 -4960.6804 -2208.8970 -544.0221 155.2727 -23.9181 -12.2631 55.6039 -39.0311 20.6244 -1131.2495 -999.0830 -480.1894 26.6941 -38.5826 12.2024 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ22 ALCAMI 2024-09-04T00:00:00.000 0 Single Point Chlorpyrifos-methylCONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2671.9857517 RMSD=2.385e-09 Dipole=0.1366767,1.1967471,-0.0805989 Quadrupole=1.4220582,-3.6393686,2.2173104,1.6003844,-0.485551,-7.2667694 PG=C01 [X(C7H7Cl3N1O3P1S1)] 0 0.5254493937 2.6832481792 -1.8829075868 0 4.3264874341 0.2968050112 1.1741010464 0 1.9943417246 -1.6768203892 2.2914643399 0 -1.8583009661 -2.1613510732 -1.368559655 0 -2.3471320108 -0.5247426585 -0.4527842126 0 -1.2226456621 0.6921166431 -0.5656025771 0 -3.6053188122 0.3023889164 -0.9801979773 0 -2.7178395399 -0.5870492898 1.0941284515 0 0.4079409001 -0.3239610644 0.7158163365 0 0.0738468709 0.5919830348 -0.1733655605 0 1.0062988716 1.48561791 -0.7119792283 0 2.3216703843 1.393588399 -0.2901207104 0 2.6694917419 0.4196800542 0.6441633946 0 1.6625359223 -0.422717097 1.117127352 0 -3.6771883201 0.7706252357 -2.3599814595 0 -2.447127011 -1.7405340495 1.9460710068 0 3.0726467655 2.0655241833 -0.6838235065 0 -2.8701941627 1.4782783342 -2.5527631365 0 -4.6427267255 1.2625584118 -2.4480046542 0 -3.621537079 -0.0763556179 -3.0451384554 0 -1.3796014568 -1.9539934214 1.9587628671 0 -3.0137628625 -2.6019808639 1.5939850316 0 -2.7861544461 -1.4420708207 2.9353581359