Gaussian 16 GINC-FLAMENCA ALCAMI Optimization Chlorpyrifos-methyl CONF2 water EM64L-G16RevC.01 20-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:.5618,2.7598,-1.7391;4.2679,.2276,1.2423;1.9864,-1.7612,2.1566;-1.9074,-2.0878,-1.4046;-2.3097,-.4702,-.4701;-1.1669,.7106,-.6115;-3.5564,.3838,-.9536;-2.6416,-.5314,1.0744;.4199,-.3701,.6329;.1011,.5902,-.1982;1.0342,1.5182,-.6575;2.3335,1.4094,-.2107;2.6622,.3874,.6687;1.6562,-.4813,1.0622;-3.7257,.7181,-2.3391;-2.3324,-1.6365,1.9338;3.0886,2.1097,-.5411;-3.0293,1.5018,-2.635;-4.7441,1.079,-2.4493;-3.584,-.1551,-2.976;-1.9782,-2.5005,1.3738;-3.2435,-1.9032,2.4637;-1.57,-1.3286,2.6444; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489487/Gau-3258573.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489487/" 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 CONF2 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 1.7131 1.7125 1.716 1.9109 1.6493 1.5867 1.5809 1.3391 1.4353 1.4337 1.3094 1.3134 1.3939 1.3783 1.3877 1.0816 1.3862 1.0894 1.0861 1.0901 1.0888 1.0871 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 114.7239 118.164 119.2901 97.6366 104.8881 98.8351 124.4185 120.8168 124.7598 119.9184 119.4996 118.1864 122.3038 120.3969 121.4588 118.1431 119.1364 120.5294 120.3342 120.2046 121.7931 118.0019 116.9181 120.5848 122.4962 110.7524 106.6162 111.2242 109.4435 109.5394 109.2023 111.9343 107.4916 108.9569 109.1842 109.4413 109.7997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -61.2029 172.9222 71.6194 -49.4845 73.9131 -179.6365 17.4159 -112.7757 146.8266 -16.3033 164.8325 -74.5572 166.459 47.505 -8.8428 -128.7322 112.3361 -178.7853 0.0303 179.6236 -0.0416 -0.8828 178.733 -179.7132 -0.0974 179.7839 -0.2956 0.1724 -179.9072 -179.9452 -0.1824 0.1342 179.897 0.2241 179.8773 -179.5347 0.1185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1841.4379307022 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= 1.34D-06 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 Berny optimization. local minimum Step number 35 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00184 0.00323 0.00544 0.01902 0.02254 0.02266 0.02296 0.02320 0.02378 0.02688 0.02741 0.02955 0.03580 0.10256 0.10629 0.10740 0.10756 0.11482 0.13423 0.13985 0.15803 0.15979 0.15998 0.16140 0.16457 0.16591 0.18382 0.19056 0.20742 0.21409 0.22766 0.24330 0.24686 0.24983 0.25231 0.25838 0.26487 0.27316 0.29280 0.31538 0.32193 0.34322 0.34440 0.34837 0.34950 0.35007 0.35269 0.35424 0.35691 0.35838 0.39603 0.42756 0.44457 0.45965 0.47285 0.48526 0.50809 0.53031 0.54074 0.56279 0.62526 0.65828 -3.19615857e-09 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 3.29306 3.29584 3.30677 3.66254 3.13800 3.01477 3.00854 2.56692 2.75672 2.75767 2.49352 2.49617 2.64427 2.61621 2.63367 2.04444 2.63691 2.06074 2.05451 2.06137 2.05896 2.05513 2.05740 1.99978 2.07202 2.07685 1.70292 1.82602 1.72924 2.18057 2.11524 2.15894 2.09095 2.07991 2.06894 2.13415 2.11028 2.10897 2.06393 2.08029 2.10297 2.09992 2.08289 2.14127 2.05902 2.02368 2.12151 2.13799 1.91675 1.83961 1.92019 1.92756 1.93374 1.92386 1.91756 1.83003 1.92170 1.92704 1.93762 1.92711 -0.99587 3.08074 1.30943 -0.98810 1.16658 3.02029 0.23606 -2.02413 2.50771 -0.39096 2.77124 -1.10032 3.10643 1.03260 -1.10621 3.10612 1.03310 -3.12865 -0.00848 -3.13608 0.00973 -0.01969 3.12186 -3.14000 0.00155 -3.13751 -0.00136 0.00413 3.14028 3.13796 -0.00299 0.00180 -3.13915 0.00113 3.13827 -3.14112 -0.00398 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 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 0.00001 -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 -0.00014 -0.00015 -0.00011 0.00014 -0.00094 -0.00016 0.00119 0.00045 0.00046 0.00036 0.00004 -0.00004 -0.00017 0.00013 -0.00006 0.00001 0.00013 -0.00006 -0.00002 -0.00007 0.00001 -0.00003 0.00004 0.00015 0.00016 -0.00026 0.00055 -0.00001 -0.00053 -0.00036 0.00003 -0.00037 0.00004 -0.00075 0.00066 0.00008 0.00010 -0.00001 -0.00008 0.00004 -0.00003 -0.00001 0.00008 -0.00009 0.00002 -0.00009 0.00018 -0.00009 0.00011 -0.00022 -0.00034 0.00001 0.00024 0.00017 0.00024 -0.00027 -0.00009 0.00005 -0.00020 0.00026 0.01048 0.00985 0.01024 -0.00021 0.00047 0.00047 0.00428 0.00428 0.00386 -0.01788 -0.01749 0.00517 0.00521 0.00531 0.00325 0.00322 0.00311 0.00071 0.00031 0.00022 -0.00011 -0.00087 -0.00075 -0.00045 -0.00034 0.00028 -0.00004 0.00017 -0.00016 -0.00012 0.00001 0.00020 0.00034 -0.00026 0.00009 -0.00040 -0.00005 0.00015 0.00015 0.00012 -0.00015 0.00097 0.00015 -0.00119 -0.00049 -0.00045 -0.00035 -0.00003 0.00003 0.00017 -0.00014 0.00007 -0.00001 -0.00013 0.00006 0.00002 0.00007 -0.00001 0.00002 -0.00004 -0.00006 -0.00022 0.00028 -0.00058 -0.00009 0.00060 0.00034 -0.00002 0.00038 -0.00002 0.00076 -0.00065 -0.00010 -0.00012 0.00002 0.00009 -0.00004 0.00003 0.00001 -0.00008 0.00010 -0.00002 0.00007 -0.00017 0.00010 -0.00011 0.00022 0.00034 -0.00002 -0.00023 -0.00017 -0.00022 0.00024 0.00007 -0.00003 0.00018 -0.00024 -0.01071 -0.01003 -0.01047 0.00019 -0.00044 -0.00054 -0.00452 -0.00457 -0.00411 0.01859 0.01815 -0.00509 -0.00514 -0.00523 -0.00286 -0.00286 -0.00274 -0.00073 -0.00027 -0.00030 0.00009 0.00092 0.00077 0.00045 0.00031 -0.00030 0.00004 -0.00016 0.00018 0.00012 -0.00001 -0.00022 -0.00035 0.00032 -0.00009 0.00046 0.00005 0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00009 -0.00007 0.00002 -0.00003 -0.00010 0.00008 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00003 -0.00002 0.00002 -0.00024 -0.00018 -0.00024 -0.00002 0.00003 -0.00007 -0.00024 -0.00028 -0.00025 0.00070 0.00066 0.00007 0.00008 0.00008 0.00039 0.00036 0.00036 -0.00001 0.00003 -0.00008 -0.00002 0.00005 0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00000 -0.00001 -0.00002 0.00006 0.00000 0.00006 0.00001 3.29306 3.29584 3.30678 3.66253 3.13803 3.01476 3.00853 2.56687 2.75673 2.75768 2.49353 2.49617 2.64427 2.61620 2.63368 2.04444 2.63690 2.06074 2.05451 2.06137 2.05896 2.05513 2.05740 1.99987 2.07195 2.07687 1.70289 1.82592 1.72932 2.18055 2.11524 2.15895 2.09096 2.07991 2.06895 2.13413 2.11026 2.10898 2.06395 2.08029 2.10296 2.09992 2.08288 2.14129 2.05902 2.02367 2.12152 2.13799 1.91675 1.83960 1.92019 1.92756 1.93375 1.92386 1.91758 1.83001 1.92167 1.92706 1.93760 1.92713 -0.99610 3.08056 1.30920 -0.98812 1.16661 3.02022 0.23581 -2.02442 2.50746 -0.39026 2.77190 -1.10025 3.10651 1.03268 -1.10582 3.10649 1.03346 -3.12867 -0.00844 -3.13616 0.00971 -0.01964 3.12188 -3.13999 0.00152 -3.13753 -0.00137 0.00414 3.14030 3.13796 -0.00299 0.00179 -3.13917 0.00120 3.13828 -3.14106 -0.00397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001503 0.000447 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.540105e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 1.7441 1.7499 1.9381 1.6606 1.5953 1.592 1.3584 1.4588 1.4593 1.3195 1.3209 1.3993 1.3844 1.3937 1.0819 1.3954 1.0905 1.0872 1.0908 1.0896 1.0875 1.0887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 114.5789 118.7179 118.995 97.57 104.6234 99.0783 124.9377 121.1944 123.6981 119.8024 119.1698 118.5415 122.2777 120.9102 120.835 118.2548 119.1916 120.4911 120.3166 119.3406 122.686 117.9734 115.9484 121.5533 122.4979 109.8216 105.4018 110.019 110.4412 110.7953 110.229 109.8681 104.853 110.1054 110.4111 111.0175 110.4153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -57.059 176.5136 75.0249 -56.6137 66.8402 173.0497 13.5251 -115.9743 143.6813 -22.4006 158.7803 -63.0438 177.9854 59.1636 -63.3809 177.9677 59.1924 -179.2587 -0.4858 -179.6842 0.5576 -1.1284 178.8693 -179.9087 0.0889 -179.7659 -0.0779 0.2365 179.9245 179.792 -0.1714 0.1034 -179.86 0.065 179.8098 -179.9729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0274356154 PCM SMD-Coulomb. 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0.000000 5.430323 0.000000 6.212337 3.253034 0.000000 5.422600 7.123614 5.336053 0.000000 4.536909 6.917965 5.264054 1.938134 0.000000 2.959022 5.828922 4.911650 3.031694 1.660559 0.000000 4.852066 8.219204 6.781009 3.045142 1.595348 2.449608 0.000000 5.484641 7.101085 4.983544 3.046699 1.592048 2.574285 2.425131 0.000000 3.976245 3.993802 2.613359 3.585499 2.999581 2.309428 4.401908 3.160330 0.000000 2.738593 4.470687 3.861448 3.569256 2.680693 1.358355 3.777794 3.285488 1.319516 0.000000 1.742611 3.999267 4.471871 4.682765 3.918137 2.370537 4.768366 4.629616 2.381417 1.399287 0.000000 2.725167 2.714084 4.024845 5.591162 5.049973 3.623638 6.065899 5.589826 2.761276 2.389311 1.384437 0.000000 4.013259 1.744084 2.750392 5.586008 5.221150 4.084887 6.482674 5.499960 2.381708 2.726641 2.396064 1.393679 0.000000 4.465408 2.759981 1.749867 4.646934 4.307383 3.521213 5.716362 4.384476 1.320919 2.284403 2.723543 2.390368 1.395393 0.000000 4.641978 8.762152 7.732936 3.589527 2.661583 3.042087 1.458795 3.833341 5.229861 4.345972 5.016368 6.376551 7.030644 6.483130 0.000000 6.562324 7.115612 4.455620 3.392497 2.691121 3.704329 3.752138 1.459294 3.416233 4.035621 5.421970 6.129081 5.704570 4.394775 5.134202 0.000000 2.882316 2.855256 4.901054 6.529431 6.011126 4.511160 6.913002 6.613577 3.843146 3.380030 2.146410 1.081871 2.152899 3.379827 7.074405 7.202201 0.000000 3.664807 8.190044 7.555673 3.957734 2.948540 2.699003 2.096695 4.194261 4.967992 3.888110 4.291446 5.664104 6.482939 6.134278 1.090498 5.547917 6.257310 0.000000 5.389103 9.720965 8.669384 4.543251 3.527702 3.945457 2.037774 4.435317 6.167532 5.279292 5.913760 7.292018 7.983620 7.436947 1.087200 5.757427 7.954818 1.788662 0.000000 5.115863 9.006856 7.911437 3.204060 2.923466 3.535921 2.099405 4.267274 5.518454 4.728648 5.413848 6.714368 7.310507 6.736206 1.090832 5.390442 7.415230 1.795481 1.786634 0.000000 7.248390 7.902398 5.139896 3.209591 2.991301 4.326478 3.926151 2.096997 4.202766 4.780434 6.178866 6.926215 6.505579 5.180535 5.239049 1.089555 8.000493 5.819159 5.825023 5.316282 0.000000 7.156005 7.532178 4.830202 4.460939 3.537501 4.388025 4.364277 2.031230 4.047468 4.688792 6.022031 6.674425 6.204182 4.913651 5.807866 1.087529 7.729443 6.217814 6.304289 6.190697 1.787831 0.000000 6.315196 6.183639 3.401612 3.368162 2.965429 3.659616 4.322269 2.099321 2.719095 3.624206 4.964760 5.473316 4.873679 3.507826 5.599305 1.088730 6.554017 5.861125 6.357112 5.795694 1.795370 1.787199 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:-.1846,3.3437,-.1873;-4.559,.1523,.2226;-2.5531,-2.397,-.0214;2.2822,-1.0592,1.7962;2.3296,-.4299,-.0363;1.2073,.7407,-.3939;3.6219,.356,-.5438;2.1981,-1.4874,-1.2191;-.6604,-.6039,-.2012;-.1349,.606,-.2347;-.916,1.7628,-.1367;-2.286,1.6189,.0015;-2.8342,.3382,.043;-1.9659,-.7491,-.0616;4.0889,1.56,.1347;1.762,-2.8667,-1.0271;-2.9241,2.4889,.0816;3.3315,2.3414,.0645;4.9914,1.8574,-.3935;4.3186,1.3359,1.1772;2.4749,-3.396,-.3955;1.7484,-3.2964,-2.0261;.7645,-2.8867,-.5915; 0.4592755 0.2206227 0.1643023 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 -3.20889299e-01 9.07572234e-01 -5.07092165e-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 -0.002864231 0.011236250 -0.009496677 0.016178191 0.000799162 0.003811104 0.000358133 -0.013729487 0.010619149 0.003578969 -0.013081741 -0.008110420 -0.001662614 0.004766213 0.002606699 -0.010925257 0.003707729 -0.004572673 -0.004538452 0.000689683 0.005081382 -0.002608154 0.005625110 0.000572235 -0.006860927 -0.006996473 0.004208134 0.007795908 0.003072347 -0.000009253 0.002459223 -0.003955684 0.004005644 0.003967012 0.003689533 -0.001927344 -0.004908004 0.002676672 -0.003116752 0.000805353 0.003874198 -0.003275522 -0.002802087 0.004262958 -0.012144431 0.002042804 -0.009372815 0.009889113 0.000159718 0.000250639 -0.000170623 0.001935411 0.001092161 0.001412683 -0.001525833 0.000425842 0.001238824 -0.000111426 -0.001559571 0.000460829 0.000235764 0.000145652 -0.001365516 -0.002034406 0.000548964 0.000182776 0.001324906 0.001832658 0.000100639 0.016178191 0.005431178 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2671.89049123729 -2671.89104803674 -0.000556799445 -2671.89104956745 -0.000001530711 -2671.89105230764 -0.000002740188 -2671.89105247199 -0.000000164353 -2671.89105248322 -0.000000011236 -2671.89105248588 -0.000000002659 -2671.89105248618 -0.000000000296 -2671.89105248620 -0.000000000024 -2671.89105248609 0.000000000113 -2671.89105248623 -0.000000000137 -2671.89105249 11 2.665435870445e+03 -9.974921958421e+03 2.815019682282e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549333899 LenY= 7549130949 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) PT42126.300S 2024-09-20T19:08:11.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl S P O O O N C C C C C C C H H H H H H H 0.306563 0.457551 0.400595 -0.190508 0.238974 -0.072702 -0.111950 -0.137099 0.265727 -1.611299 1.289948 -1.380004 0.593134 -0.695225 -0.403278 -0.353898 0.225205 0.199746 0.198713 0.207044 0.195087 0.186677 0.190998 -0.00000 -101.57801 -101.57747 -101.57556 -88.82348 -77.22334 -19.19467 -19.17474 -19.17350 -14.35614 -10.31447 -10.30169 -10.27166 -10.26905 -10.22880 -10.22802 -10.22733 -9.49244 -9.49189 -9.49036 -7.91151 -7.25736 -7.25680 -7.25504 -7.24718 -7.24669 -7.24667 -7.24611 -7.24533 -7.24453 -6.70318 -5.87602 -5.86805 -5.86799 -4.86589 -4.86481 -4.86347 -1.13122 -1.08314 -1.05503 -1.00394 -0.90946 -0.90571 -0.87232 -0.80920 -0.78614 -0.75183 -0.72390 -0.70245 -0.68563 -0.65699 -0.61938 -0.56461 -0.55817 -0.52823 -0.51560 -0.50102 -0.48308 -0.48140 -0.47316 -0.46715 -0.45485 -0.44972 -0.44887 -0.43762 -0.41882 -0.40477 -0.39045 -0.37297 -0.36898 -0.35898 -0.35526 -0.34538 -0.34188 -0.33933 -0.33477 -0.32757 -0.31513 -0.30150 -0.26955 -0.26370 -0.25656 -0.06662 -0.04834 -0.02390 -0.00716 -0.00296 0.00878 0.01508 0.01936 0.02093 0.02517 0.02653 0.03135 0.03706 0.04164 0.05027 0.05270 0.06012 0.06273 0.06828 0.07151 0.07250 0.07419 0.07804 0.08017 0.09034 0.09533 0.09757 0.10009 0.10351 0.10670 0.10761 0.11206 0.11771 0.11899 0.12243 0.12752 0.13248 0.13538 0.13975 0.14645 0.14881 0.15506 0.15969 0.16098 0.16687 0.17182 0.17679 0.18549 0.19277 0.19443 0.19830 0.20093 0.20868 0.21116 0.21260 0.21682 0.22024 0.22319 0.23098 0.23432 0.23888 0.24082 0.24740 0.25158 0.25648 0.25712 0.26818 0.26936 0.27722 0.27906 0.28240 0.29168 0.29378 0.29746 0.30089 0.30283 0.30840 0.31361 0.31595 0.32952 0.33330 0.33870 0.34484 0.35787 0.36419 0.37004 0.37157 0.38108 0.38129 0.39443 0.40428 0.40955 0.41955 0.43342 0.44310 0.44871 0.45144 0.45710 0.46279 0.46757 0.47313 0.47732 0.48355 0.49372 0.50298 0.50912 0.53021 0.54346 0.55574 0.56239 0.56596 0.57068 0.58340 0.59659 0.60006 0.60498 0.61243 0.61594 0.62464 0.64159 0.64439 0.65076 0.66386 0.67693 0.68133 0.69192 0.70194 0.71031 0.72934 0.74773 0.77382 0.78246 0.78892 0.80576 0.82678 0.83028 0.83061 0.83871 0.84230 0.84399 0.84507 0.85303 0.85971 0.86537 0.86841 0.87733 0.88258 0.89378 0.90242 0.91050 0.91779 0.92955 0.93774 0.94104 0.94774 0.95334 0.95958 0.96069 0.97112 0.98400 0.99779 1.00623 1.01306 1.03519 1.04626 1.07202 1.08724 1.09215 1.09851 1.10529 1.12278 1.13074 1.14941 1.16017 1.18238 1.18971 1.20654 1.21293 1.23140 1.25115 1.25817 1.26302 1.27685 1.28398 1.30347 1.30814 1.33227 1.35705 1.35929 1.38778 1.40579 1.41377 1.44853 1.45814 1.50136 1.52260 1.53930 1.55004 1.55457 1.56297 1.57467 1.58479 1.58946 1.62200 1.63745 1.65511 1.66838 1.68446 1.69502 1.70871 1.71171 1.72519 1.75296 1.75810 1.76137 1.77188 1.78366 1.79344 1.79960 1.83158 1.85674 1.87324 1.89467 1.91105 1.94883 1.95629 2.00401 2.01494 2.02451 2.02949 2.06132 2.07702 2.12274 2.13941 2.14126 2.17201 2.18005 2.22020 2.22248 2.25160 2.27145 2.30228 2.32997 2.33363 2.38511 2.43278 2.44524 2.44793 2.46576 2.49576 2.49744 2.50168 2.50969 2.52332 2.52555 2.54278 2.55174 2.57208 2.58644 2.60558 2.61974 2.64922 2.66698 2.67624 2.74491 2.74999 2.75798 2.77394 2.78954 2.79871 2.82094 2.84460 2.85956 2.87824 2.92306 2.95819 2.97678 2.98671 3.00381 3.00611 3.04482 3.07724 3.08170 3.09831 3.13553 3.14742 3.17842 3.21947 3.29920 3.31302 3.39716 3.43052 3.43597 3.52075 3.65033 3.77831 3.78440 3.79320 3.80807 3.81779 3.93485 3.95680 3.97430 4.01031 4.06158 4.34117 4.44540 5.00460 5.01301 5.03105 5.06006 5.08079 5.15931 5.21649 5.41087 5.47666 5.67783 7.21570 7.98445 9.76009 9.79092 9.80430 13.92899 13.96832 14.02210 17.35967 17.37668 17.48261 23.49983 23.79872 23.90594 23.91542 23.92027 23.94729 24.06078 25.77924 25.84145 25.86189 26.08822 26.11334 26.24497 26.56401 26.67876 26.74122 35.65731 49.87140 49.88037 49.92454 163.33067 189.18472 215.75217 215.78557 215.80271 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 0.320995 0.469030 0.399422 -0.192228 0.293251 -0.081364 -0.142277 -0.135603 0.279804 -1.642979 1.382297 -1.459292 0.589464 -0.682247 -0.435899 -0.407841 0.230539 0.208519 0.201754 0.208762 0.204607 0.192123 0.199165 -0.00000 -2.91892505e-01 9.95174874e-01 -5.43719379e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7419 2.5295 -1.3820 2.9763 -123.3786 -115.8165 -134.7046 0.5466 -0.8989 5.9280 1.2546 8.8168 -10.0714 0.5466 -0.8989 5.9280 39.9369 -17.9111 -16.6284 22.3388 57.0678 0.0700 -11.6150 -0.2606 -17.1612 10.7256 -4984.1055 -2202.8566 -545.7698 160.7088 -14.5123 -12.7610 56.9988 -35.8757 19.6775 -1131.1232 -1007.5102 -481.8342 26.5255 -38.0451 13.0324 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2671.8910525 4.367E-9 7.434E-6 0.9119145,-3.2533078,2.3413933,2.1506512,-0.0517871,-7.5440169 C01 [X(C7H7Cl3N1O3P1S1)] 0.247678 1.1382493 -0.1193699 -0.000001444 0.000006981 0.000011979 -0.000003591 -0.000004519 -0.000000905 -0.000001382 -0.000009436 -0.000006833 -0.000004207 0.000009890 -0.000006684 -0.000005105 -0.000013559 -0.000008188 0.000015427 0.000011047 0.000012482 0.000003018 0.000001965 0.000002485 0.000004741 -0.000000243 -0.000001328 0.000004249 -0.000007792 -0.000000143 -0.000021798 0.000007039 -0.000004416 0.000007149 0.000003188 0.000005190 -0.000003735 0.000000956 0.000005742 0.000009422 -0.000002188 0.000003478 -0.000002809 -0.000009698 -0.000001855 0.000000129 0.000010699 -0.000003087 -0.000000997 -0.000013345 0.000000993 -0.000000188 0.000003264 0.000008301 -0.000000616 0.000010596 0.000006680 -0.000000176 0.000010369 0.000006645 -0.000000861 0.000012894 0.000001212 0.000002573 -0.000007689 -0.000012643 -0.000000113 -0.000011091 -0.000008614 0.000000315 -0.000009327 -0.000010489 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:.5214,2.725,-1.8474;4.3389,.3494,1.1975;2.0247,-1.6593,2.2892;-1.8108,-2.1489,-1.3882;-2.3207,-.527,-.4578;-1.2093,.7031,-.5542;-3.586,.2915,-.9814;-2.6963,-.6091,1.0871;.4284,-.3081,.7221;.0872,.6128,-.1592;1.0116,1.5213,-.6866;2.3267,1.4391,-.2619;2.6821,.4599,.664;1.6829,-.3975,1.126;-3.6588,.7719,-2.3569;-2.415,-1.768,1.9282;3.0717,2.1226,-.647;-2.8585,1.4894,-2.5408;-4.629,1.2549,-2.4431;-3.5927,-.068,-3.0498;-2.9701,-2.6324,1.5653;-2.7611,-1.4837,2.9192;-1.3451,-1.969,1.9427; Gaussian 16 GINC-FLAMENCA ALCAMI Optimization Chlorpyrifos-methyl CONF2 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:.5214,2.725,-1.8474;4.3389,.3494,1.1975;2.0247,-1.6593,2.2892;-1.8108,-2.1489,-1.3882;-2.3207,-.527,-.4578;-1.2093,.7031,-.5542;-3.586,.2915,-.9814;-2.6963,-.6091,1.0871;.4284,-.3081,.7221;.0872,.6128,-.1592;1.0116,1.5213,-.6866;2.3267,1.4391,-.2619;2.6821,.4599,.664;1.6829,-.3975,1.126;-3.6588,.7719,-2.3569;-2.415,-1.768,1.9282;3.0717,2.1226,-.647;-2.8585,1.4894,-2.5408;-4.629,1.2549,-2.4431;-3.5927,-.068,-3.0498;-2.9701,-2.6324,1.5653;-2.7611,-1.4837,2.9192;-1.3451,-1.969,1.9427; Optimization Chlorpyrifos-methyl CONF2 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 1.7441 1.7499 1.9381 1.6606 1.5953 1.592 1.3584 1.4588 1.4593 1.3195 1.3209 1.3993 1.3844 1.3937 1.0819 1.3954 1.0905 1.0872 1.0908 1.0896 1.0875 1.0887 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 23 114.5789 118.7179 118.995 97.57 104.6234 99.0783 124.9377 121.1944 123.6981 119.8024 119.1698 118.5415 122.2777 120.9102 120.835 118.2548 119.1916 120.4911 120.3166 119.3406 122.686 117.9734 115.9484 121.5533 122.4979 109.8216 105.4018 110.019 110.4412 110.7953 110.229 109.8681 104.853 110.1054 110.4111 111.0175 110.4153 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -57.059 176.5136 75.0249 -56.6137 66.8402 173.0497 13.5251 -115.9743 143.6813 -22.4006 158.7803 -63.0438 177.9854 59.1636 -63.3809 177.9677 59.1924 -179.2587 -0.4858 -179.6842 0.5576 -1.1284 178.8693 -179.9087 0.0889 -179.7659 -0.0779 0.2365 179.9245 179.792 -0.1714 0.1034 -179.86 0.065 179.8098 -179.9729 -0.2281 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00073 0.00169 0.00171 0.00544 0.00594 0.01416 0.01687 0.01821 0.02253 0.02603 0.02834 0.02961 0.03949 0.04298 0.08235 0.08281 0.08292 0.08315 0.10034 0.10706 0.11804 0.11954 0.12490 0.13193 0.14276 0.14470 0.14931 0.16107 0.16664 0.18309 0.18591 0.18754 0.19036 0.19083 0.19201 0.19244 0.19927 0.20988 0.21873 0.23382 0.25642 0.26243 0.27416 0.28301 0.30000 0.31303 0.32448 0.33991 0.34328 0.34510 0.34663 0.35452 0.35558 0.35712 0.36518 0.38239 0.40439 0.41956 0.45039 0.46101 0.48141 0.52443 0.57940 Angle between quadratic step and forces= 78.77 degrees. 1 2 0.00048170 0.00000013 0.00000011 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 3.29306 3.29584 3.30677 3.66254 3.13800 3.01477 3.00854 2.56692 2.75672 2.75767 2.49352 2.49617 2.64427 2.61621 2.63367 2.04444 2.63691 2.06074 2.05451 2.06137 2.05896 2.05513 2.05740 1.99978 2.07202 2.07685 1.70292 1.82602 1.72924 2.18057 2.11524 2.15894 2.09095 2.07991 2.06894 2.13415 2.11028 2.10897 2.06393 2.08029 2.10297 2.09992 2.08289 2.14127 2.05902 2.02368 2.12151 2.13799 1.91675 1.83961 1.92019 1.92756 1.93374 1.92386 1.91756 1.83003 1.92170 1.92704 1.93762 1.92711 -0.99587 3.08074 1.30943 -0.98810 1.16658 3.02029 0.23606 -2.02413 2.50771 -0.39096 2.77124 -1.10032 3.10643 1.03260 -1.10621 3.10612 1.03310 -3.12865 -0.00848 -3.13608 0.00973 -0.01969 3.12186 -3.14000 0.00155 -3.13751 -0.00136 0.00413 3.14028 3.13796 -0.00299 0.00180 -3.13915 0.00113 3.13827 -3.14112 -0.00398 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 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 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00004 0.00007 -0.00000 -0.00000 -0.00006 0.00002 0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00008 -0.00005 0.00004 -0.00004 -0.00011 0.00006 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00002 -0.00002 0.00004 -0.00014 -0.00010 -0.00013 0.00024 0.00029 0.00018 -0.00024 -0.00028 -0.00022 0.00053 0.00050 0.00045 0.00045 0.00046 0.00049 0.00047 0.00045 0.00000 0.00003 -0.00007 -0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00005 -0.00001 0.00000 -0.00002 0.00000 -0.00004 0.00007 -0.00000 -0.00000 -0.00006 0.00002 0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00008 -0.00005 0.00004 -0.00004 -0.00011 0.00006 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00002 -0.00002 0.00004 -0.00014 -0.00010 -0.00013 0.00024 0.00029 0.00018 -0.00024 -0.00028 -0.00022 0.00053 0.00050 0.00045 0.00045 0.00046 0.00049 0.00047 0.00045 0.00000 0.00003 -0.00007 -0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00005 -0.00001 3.29306 3.29582 3.30677 3.66251 3.13807 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 2.05896 2.05512 2.05740 1.99986 2.07197 2.07689 1.70287 1.82591 1.72930 2.18057 2.11523 2.15896 2.09096 2.07992 2.06895 2.13412 2.11026 2.10898 2.06395 2.08030 2.10296 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 1.91758 1.83001 1.92167 1.92706 1.93760 1.92715 -0.99601 3.08064 1.30930 -0.98785 1.16687 3.02046 0.23582 -2.02441 2.50749 -0.39044 2.77174 -1.09987 3.10689 1.03306 -1.10572 3.10659 1.03355 -3.12865 -0.00845 -3.13615 0.00972 -0.01967 3.12186 -3.14000 0.00153 -3.13752 -0.00136 0.00413 3.14029 3.13799 -0.00298 0.00181 -3.13915 0.00117 3.13826 -3.14107 -0.00399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001599 0.000482 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.413695e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 1.7441 1.7499 1.9381 1.6606 1.5953 1.592 1.3584 1.4588 1.4593 1.3195 1.3209 1.3993 1.3844 1.3937 1.0819 1.3954 1.0905 1.0872 1.0908 1.0896 1.0875 1.0887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 114.5789 118.7179 118.995 97.57 104.6234 99.0783 124.9377 121.1944 123.6981 119.8024 119.1698 118.5415 122.2777 120.9102 120.835 118.2548 119.1916 120.4911 120.3166 119.3406 122.686 117.9734 115.9484 121.5533 122.4979 109.8216 105.4018 110.019 110.4412 110.7953 110.229 109.8681 104.853 110.1054 110.4111 111.0175 110.4153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -57.059 176.5136 75.0249 -56.6137 66.8402 173.0497 13.5251 -115.9743 143.6813 -22.4006 158.7803 -63.0438 177.9854 59.1636 -63.3809 177.9677 59.1924 -179.2587 -0.4858 -179.6842 0.5576 -1.1284 178.8693 -179.9087 0.0889 -179.7659 -0.0779 0.2365 179.9245 179.792 -0.1714 0.1034 -179.86 0.065 179.8098 -179.9729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 450 A 434 A 434 711 450 81 81 1822.5924063382 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 -0.0277323413 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.430323 0.000000 6.212337 3.253034 0.000000 5.422600 7.123614 5.336053 0.000000 4.536909 6.917965 5.264054 1.938134 0.000000 2.959022 5.828922 4.911650 3.031694 1.660559 0.000000 4.852066 8.219204 6.781009 3.045142 1.595348 2.449608 0.000000 5.484641 7.101085 4.983544 3.046699 1.592048 2.574285 2.425131 0.000000 3.976245 3.993802 2.613359 3.585499 2.999581 2.309428 4.401908 3.160330 0.000000 2.738593 4.470687 3.861448 3.569256 2.680693 1.358355 3.777794 3.285488 1.319516 0.000000 1.742611 3.999267 4.471871 4.682765 3.918137 2.370537 4.768366 4.629616 2.381417 1.399287 0.000000 2.725167 2.714084 4.024845 5.591162 5.049973 3.623638 6.065899 5.589826 2.761276 2.389311 1.384437 0.000000 4.013259 1.744084 2.750392 5.586008 5.221150 4.084887 6.482674 5.499960 2.381708 2.726641 2.396064 1.393679 0.000000 4.465408 2.759981 1.749867 4.646934 4.307383 3.521213 5.716362 4.384476 1.320919 2.284403 2.723543 2.390368 1.395393 0.000000 4.641978 8.762152 7.732936 3.589527 2.661583 3.042087 1.458795 3.833341 5.229861 4.345972 5.016368 6.376551 7.030644 6.483130 0.000000 6.562324 7.115612 4.455620 3.392497 2.691121 3.704329 3.752138 1.459294 3.416233 4.035621 5.421970 6.129081 5.704570 4.394775 5.134202 0.000000 2.882316 2.855256 4.901054 6.529431 6.011126 4.511160 6.913002 6.613577 3.843146 3.380030 2.146410 1.081871 2.152899 3.379827 7.074405 7.202201 0.000000 3.664807 8.190044 7.555673 3.957734 2.948540 2.699003 2.096695 4.194261 4.967992 3.888110 4.291446 5.664104 6.482939 6.134278 1.090498 5.547917 6.257310 0.000000 5.389103 9.720965 8.669384 4.543251 3.527702 3.945457 2.037774 4.435317 6.167532 5.279292 5.913760 7.292018 7.983620 7.436947 1.087200 5.757427 7.954818 1.788662 0.000000 5.115863 9.006856 7.911437 3.204060 2.923466 3.535921 2.099405 4.267274 5.518454 4.728648 5.413848 6.714368 7.310507 6.736206 1.090832 5.390442 7.415230 1.795481 1.786634 0.000000 7.248390 7.902398 5.139896 3.209591 2.991301 4.326478 3.926151 2.096997 4.202766 4.780434 6.178866 6.926215 6.505579 5.180535 5.239049 1.089555 8.000493 5.819159 5.825023 5.316282 0.000000 7.156005 7.532178 4.830202 4.460939 3.537501 4.388025 4.364277 2.031230 4.047468 4.688792 6.022031 6.674425 6.204182 4.913651 5.807866 1.087529 7.729443 6.217814 6.304289 6.190697 1.787831 0.000000 6.315196 6.183639 3.401612 3.368162 2.965429 3.659616 4.322269 2.099321 2.719095 3.624206 4.964760 5.473316 4.873679 3.507826 5.599305 1.088730 6.554017 5.861125 6.357112 5.795694 1.795370 1.787199 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:-.1846,3.3437,-.1873;-4.559,.1523,.2226;-2.5531,-2.397,-.0214;2.2822,-1.0592,1.7962;2.3296,-.4299,-.0363;1.2073,.7407,-.3939;3.6219,.356,-.5438;2.1981,-1.4874,-1.2191;-.6604,-.6039,-.2012;-.1349,.606,-.2347;-.916,1.7628,-.1367;-2.286,1.6189,.0015;-2.8342,.3382,.043;-1.9659,-.7491,-.0616;4.0889,1.56,.1347;1.762,-2.8667,-1.0271;-2.9241,2.4889,.0816;3.3315,2.3414,.0645;4.9914,1.8574,-.3935;4.3186,1.3359,1.1772;2.4749,-3.396,-.3955;1.7484,-3.2964,-2.0261;.7645,-2.8867,-.5915; 0.4592755 0.2206227 0.1643023 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 -2671.89105248621 -2671.89105249 1 2.665435870642e+03 -9.974921958987e+03 2.815019682651e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549333899 LenY= 7549130949 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. Keep R1 ints in memory in canonical form, NReq=4501135224. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 94395 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. 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 5.26D+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 8.80D-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. 64 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= 8.84D-11 1.78D-06. 3 vectors produced by pass 7 Test12= 3.97D-14 1.39D-09 XBig12= 1.57D-13 1.02D-07. 2 vectors produced by pass 8 Test12= 3.97D-14 1.39D-09 XBig12= 3.05D-16 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 452 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. 284.591 23.919 278.643 -4.755 -5.526 183.872 298.787 27.906 303.804 -10.405 -11.424 211.441 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8873.900S 2024-09-20T19:30:23.000 -101.57801 -101.57747 -101.57556 -88.82348 -77.22334 -19.19467 -19.17474 -19.17350 -14.35614 -10.31447 -10.30169 -10.27166 -10.26905 -10.22880 -10.22802 -10.22733 -9.49244 -9.49189 -9.49036 -7.91151 -7.25736 -7.25680 -7.25504 -7.24718 -7.24669 -7.24667 -7.24611 -7.24533 -7.24453 -6.70318 -5.87602 -5.86805 -5.86799 -4.86589 -4.86481 -4.86347 -1.13122 -1.08314 -1.05503 -1.00394 -0.90946 -0.90571 -0.87232 -0.80920 -0.78614 -0.75183 -0.72390 -0.70245 -0.68563 -0.65699 -0.61938 -0.56461 -0.55817 -0.52823 -0.51560 -0.50102 -0.48308 -0.48140 -0.47316 -0.46715 -0.45485 -0.44972 -0.44887 -0.43762 -0.41882 -0.40477 -0.39045 -0.37297 -0.36898 -0.35898 -0.35526 -0.34538 -0.34188 -0.33933 -0.33477 -0.32757 -0.31513 -0.30150 -0.26955 -0.26370 -0.25656 -0.06662 -0.04834 -0.02390 -0.00716 -0.00296 0.00878 0.01508 0.01936 0.02093 0.02517 0.02653 0.03135 0.03706 0.04164 0.05027 0.05270 0.06012 0.06273 0.06828 0.07151 0.07250 0.07419 0.07804 0.08017 0.09034 0.09533 0.09757 0.10009 0.10351 0.10670 0.10761 0.11206 0.11771 0.11899 0.12243 0.12752 0.13248 0.13538 0.13975 0.14645 0.14881 0.15506 0.15969 0.16098 0.16687 0.17182 0.17679 0.18549 0.19277 0.19443 0.19830 0.20093 0.20868 0.21116 0.21260 0.21682 0.22024 0.22319 0.23098 0.23432 0.23888 0.24082 0.24740 0.25158 0.25648 0.25712 0.26818 0.26936 0.27722 0.27906 0.28240 0.29168 0.29378 0.29746 0.30089 0.30283 0.30840 0.31361 0.31595 0.32952 0.33330 0.33870 0.34484 0.35787 0.36419 0.37004 0.37157 0.38108 0.38129 0.39443 0.40428 0.40955 0.41955 0.43342 0.44310 0.44871 0.45144 0.45710 0.46279 0.46757 0.47313 0.47732 0.48355 0.49372 0.50298 0.50912 0.53021 0.54346 0.55574 0.56239 0.56596 0.57068 0.58340 0.59659 0.60006 0.60498 0.61243 0.61594 0.62464 0.64159 0.64439 0.65076 0.66386 0.67693 0.68133 0.69192 0.70194 0.71031 0.72934 0.74773 0.77382 0.78246 0.78892 0.80576 0.82678 0.83028 0.83061 0.83871 0.84230 0.84399 0.84507 0.85303 0.85971 0.86537 0.86841 0.87733 0.88258 0.89378 0.90242 0.91050 0.91779 0.92955 0.93774 0.94104 0.94774 0.95334 0.95958 0.96069 0.97112 0.98400 0.99779 1.00623 1.01306 1.03519 1.04626 1.07202 1.08724 1.09215 1.09851 1.10529 1.12278 1.13074 1.14941 1.16017 1.18238 1.18971 1.20654 1.21293 1.23140 1.25115 1.25817 1.26302 1.27685 1.28398 1.30347 1.30814 1.33227 1.35705 1.35929 1.38778 1.40579 1.41377 1.44853 1.45814 1.50136 1.52260 1.53930 1.55004 1.55457 1.56297 1.57467 1.58479 1.58946 1.62200 1.63745 1.65511 1.66838 1.68446 1.69502 1.70871 1.71171 1.72519 1.75296 1.75810 1.76137 1.77188 1.78366 1.79344 1.79960 1.83158 1.85674 1.87324 1.89467 1.91105 1.94883 1.95629 2.00401 2.01494 2.02451 2.02949 2.06132 2.07702 2.12274 2.13941 2.14126 2.17201 2.18005 2.22020 2.22248 2.25160 2.27145 2.30228 2.32997 2.33363 2.38511 2.43278 2.44524 2.44793 2.46576 2.49576 2.49744 2.50168 2.50969 2.52332 2.52555 2.54278 2.55174 2.57208 2.58644 2.60558 2.61974 2.64922 2.66698 2.67624 2.74491 2.74999 2.75798 2.77394 2.78954 2.79871 2.82094 2.84460 2.85956 2.87824 2.92306 2.95819 2.97678 2.98671 3.00381 3.00611 3.04482 3.07724 3.08170 3.09831 3.13553 3.14742 3.17842 3.21947 3.29920 3.31302 3.39716 3.43052 3.43597 3.52075 3.65033 3.77831 3.78440 3.79320 3.80807 3.81779 3.93485 3.95680 3.97430 4.01031 4.06158 4.34117 4.44540 5.00460 5.01301 5.03105 5.06006 5.08079 5.15931 5.21649 5.41087 5.47666 5.67783 7.21570 7.98445 9.76009 9.79092 9.80430 13.92899 13.96832 14.02210 17.35967 17.37668 17.48261 23.49983 23.79872 23.90594 23.91542 23.92027 23.94729 24.06078 25.77924 25.84145 25.86189 26.08822 26.11334 26.24497 26.56401 26.67876 26.74122 35.65731 49.87140 49.88037 49.92454 163.33067 189.18472 215.75217 215.78557 215.80271 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 0.320995 0.469030 0.399422 -0.192228 0.293251 -0.081364 -0.142277 -0.135604 0.279804 -1.642979 1.382297 -1.459292 0.589464 -0.682247 -0.435899 -0.407841 0.230539 0.208519 0.201754 0.208762 0.204607 0.192123 0.199165 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 0.320995 0.469030 0.399422 -0.192228 0.293251 -0.081364 -0.142277 -0.135604 0.279804 -1.642979 1.382297 -1.228754 0.589464 -0.682247 0.183137 0.188054 0.00000 -2.91892564e-01 9.95174928e-01 -5.43719226e-01 2.84591332e+02 2.39193362e+01 2.78642603e+02 -4.75455511e+00 -5.52644186e+00 1.83872142e+02 -8.6857 -0.0006 0.0009 0.0014 1.5671 8.2492 15.3945 32.2155 48.9679 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 14.6786 32.1514 48.8886 68.5875 72.4806 91.2371 114.7896 125.4022 145.0481 155.7044 163.6727 182.7728 201.8086 227.3408 232.6952 279.2875 300.2940 339.2708 363.4264 385.3469 402.3620 408.5052 455.9207 469.0062 508.2641 558.1182 610.8964 656.8541 680.0271 719.6852 749.2203 789.3481 801.5665 822.0339 922.2975 950.1691 996.9648 1053.3541 1085.9193 1169.7471 1170.2609 1188.7025 1191.1798 1193.1975 1279.4721 1288.9158 1359.7798 1427.8695 1470.1630 1472.5059 1474.0445 1476.2809 1477.8879 1481.2566 1578.5272 1598.7356 3053.7327 3064.0150 3139.4400 3155.8447 3168.5197 3169.7635 3218.7448 9.8495 7.5476 5.2097 9.1118 2.7863 2.2012 1.2201 1.4546 8.9912 4.0727 10.5660 5.2581 25.3174 8.1985 11.4959 9.8579 10.6896 24.9890 8.5343 9.5665 9.1042 8.1336 11.6632 4.3943 14.4064 8.9235 13.2188 11.3027 10.2615 12.8831 8.8635 9.1151 10.1365 13.3947 1.4148 10.4405 11.6148 11.3757 10.4743 1.2390 1.2522 1.3016 2.0803 1.3237 4.4601 8.5347 10.4741 3.7188 1.1268 1.1259 1.0477 1.0442 1.0492 1.0449 10.7226 7.5506 1.0292 1.0279 1.1096 1.1097 1.1072 1.1084 1.0941 0.0013 0.0046 0.0073 0.0253 0.0086 0.0108 0.0095 0.0135 0.1115 0.0582 0.1668 0.1035 0.6075 0.2497 0.3667 0.4530 0.5679 1.6947 0.6641 0.8370 0.8684 0.7997 1.4284 0.5695 2.1927 1.6377 2.9065 2.8732 2.7958 3.9315 2.9314 3.3462 3.8372 5.3329 0.7091 5.5536 6.8017 7.4366 7.2773 0.9989 1.0104 1.0836 1.7391 1.1104 4.3019 8.3539 11.4105 4.4672 1.4350 1.4384 1.3413 1.3408 1.3502 1.3508 15.7418 11.3706 5.6548 5.6860 6.4434 6.5113 6.5493 6.5616 6.6787 0.4689 0.3160 2.2846 2.7156 6.8213 9.3157 1.5926 0.5825 0.8673 12.7824 1.2019 16.9473 2.2269 3.0111 2.0583 6.0988 2.9422 1.3750 83.9917 15.1675 43.0611 10.4992 14.3424 0.7962 20.1162 26.4420 153.2500 15.4520 58.4345 176.5366 40.5942 195.6358 586.1033 480.4576 27.0107 214.1616 927.7378 160.7115 250.4569 0.5448 1.5608 27.0047 95.0300 39.1153 301.1433 51.5278 74.2739 871.7918 2.9241 12.0673 10.0896 23.4411 17.1253 28.1592 118.9814 34.0609 35.8787 36.9691 16.4990 11.9497 10.3009 10.0634 10.0535 -0.06 0.04 -0.13 -0.02 -0.01 -0.15 0.04 0.01 0.22 0.11 -0.22 -0.06 -0.00 -0.01 0.01 0.01 0.06 0.21 -0.01 0.03 0.03 -0.11 0.14 -0.11 0.02 0.03 0.19 -0.00 0.04 0.12 -0.03 0.03 -0.04 -0.04 0.01 -0.12 -0.01 0.01 -0.04 0.01 0.02 0.11 0.05 -0.06 0.16 -0.04 0.10 -0.23 -0.06 0.01 -0.25 0.06 -0.04 0.31 0.02 -0.01 0.13 0.12 -0.20 0.11 0.04 0.05 -0.37 -0.13 0.23 -0.28 0.00 0.02 -0.13 0.03 -0.02 -0.16 0.03 0.03 0.19 -0.02 0.01 0.03 -0.18 -0.06 -0.04 0.00 -0.00 -0.01 -0.00 -0.04 -0.12 0.03 0.07 0.17 0.18 0.03 -0.06 -0.01 -0.02 -0.07 0.00 -0.02 -0.09 0.02 -0.01 -0.08 0.02 0.00 0.00 0.01 0.01 0.06 -0.00 -0.00 0.00 -0.09 0.05 0.28 0.16 0.02 -0.17 0.04 0.01 0.03 -0.13 0.01 0.27 -0.06 0.13 0.38 -0.17 -0.01 0.29 0.06 0.01 -0.07 0.33 0.05 -0.18 0.09 0.00 -0.33 0.07 -0.07 0.07 -0.04 0.08 -0.10 -0.11 0.01 0.08 0.08 -0.04 -0.01 0.04 -0.01 -0.01 -0.02 -0.08 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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 -2671.8910525 6.714E-9 7.436E-6 0.1422806 0.1601687 -2671.7308838 -2671.7299396 -2671.798063 0.911914,-3.2533076,2.3413936,2.150651,-0.0517864,-7.5440171 C01 [X(C7H7Cl3N1O3P1S1)] 0.2476781 1.1382493 -0.11937 -0.1242535 0.1680448 -0.159556 0.2377579 -0.5662826 0.4976044 -0.2154731 0.4892027 -0.5167522 -0.9940253 0.0335603 -0.3159181 0.0092499 -0.053281 0.0095207 -0.2640822 0.0161682 -0.134071 -0.0940819 0.1122177 -0.1076084 0.2351145 -0.6541125 0.5784046 -0.2122373 0.5237186 -0.5984408 -0.6501955 0.1851517 0.0871655 -0.0140711 -1.1747415 -0.3870335 0.0225501 -0.3650439 -0.7841847 3.6238559 -0.211567 0.2278724 0.4133354 3.7061828 0.6435493 -0.1773168 0.2549149 3.1189428 -3.2493428 -0.7392132 -0.6562384 -0.8425561 -1.3306886 -0.1841621 -0.377846 -0.1219687 -0.7262834 -1.4486543 0.5990535 -0.4844905 0.5992333 -1.3478984 0.4469095 -0.4247615 0.40569 -1.5131657 -0.8862962 0.0790769 0.1940377 0.0083953 -1.2643209 0.2493655 0.3572881 0.4521511 -2.1699826 -1.1419967 -0.0813617 -0.2336604 0.1416802 -0.5420081 0.3181644 -0.3405899 0.2311123 -0.6260802 2.767657 0.4592422 0.6247913 0.1011357 0.199899 0.0565406 0.3949795 0.1353734 0.4138176 -0.4685069 -0.2326644 -0.0170732 -0.6082322 0.7472139 -0.8182603 0.3510562 -0.7088616 0.6481705 0.0493338 -0.0345539 0.0733331 0.0055258 -0.010733 -0.0524564 0.0279529 -0.0349259 0.0252649 1.3477314 -0.1491908 0.5145422 0.1145174 -0.3401556 0.3550369 0.2756859 0.2501813 -0.1678071 0.3592807 -0.0455656 0.0821826 -0.3251529 1.1522083 -1.0134831 0.3441804 -0.8792206 1.0126731 0.3019978 -0.0220537 0.0627703 -0.0737291 0.4720619 -0.2535837 0.3476363 -0.4402206 1.0493574 0.2668695 -0.101063 0.1340331 0.0265044 0.7711008 -0.617507 0.001515 -0.3268067 0.7714429 0.1313 -0.0169052 -0.0049981 -0.0182619 0.142659 0.0380219 0.0003709 0.030577 0.1646107 0.0038201 -0.1169805 0.0351578 -0.0760613 0.0114726 0.0630022 -0.0639994 0.0537977 0.0074183 -0.0427212 0.0898846 -0.0296432 0.08603 0.0719884 0.0527215 -0.007276 0.0408202 0.0403909 0.1307249 0.0030166 0.0272617 0.0047335 -0.0473616 -0.1041253 -0.0395703 0.0038116 -0.040729 0.0497767 -0.0819188 -0.0640352 -0.0742288 -0.0567831 0.0602422 -0.0721872 -0.0511592 0.0352067 0.1083513 0.0279508 0.0615787 0.0311876 0.0525131 -0.028722 0.0578319 0.0118112 -0.0880773 -0.040625 0.0758388 -0.0515051 0.0178925 0.0610672 0.0902496 0.0142925 0.0288771 0.078278 271.4673482|-3.2734527|244.0408242|33.9521229|-47.3206947|231.5979051 -0.000001442 0.000006981 0.000011978 -0.000003598 -0.000004519 -0.000000906 -0.000001382 -0.000009439 -0.000006830 -0.000004212 0.000009893 -0.000006680 -0.000005093 -0.000013566 -0.000008203 0.000015435 0.000011043 0.000012486 0.000003015 0.000001967 0.000002487 0.000004737 -0.000000236 -0.000001324 0.000004236 -0.000007788 -0.000000151 -0.000021822 0.000007030 -0.000004410 0.000007153 0.000003198 0.000005181 -0.000003720 0.000000949 0.000005754 0.000009421 -0.000002179 0.000003472 -0.000002797 -0.000009701 -0.000001852 0.000000130 0.000010700 -0.000003090 -0.000000995 -0.000013352 0.000000999 -0.000000187 0.000003265 0.000008299 -0.000000616 0.000010596 0.000006681 -0.000000176 0.000010369 0.000006646 -0.000000861 0.000012894 0.000001213 0.000002572 -0.000007689 -0.000012644 -0.000000113 -0.000011091 -0.000008614 0.000000315 -0.000009326 -0.000010490 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:.5214,2.725,-1.8474;4.3389,.3494,1.1975;2.0247,-1.6593,2.2892;-1.8108,-2.1489,-1.3882;-2.3207,-.527,-.4578;-1.2093,.7031,-.5542;-3.586,.2915,-.9814;-2.6963,-.6091,1.0871;.4284,-.3081,.7221;.0872,.6128,-.1592;1.0116,1.5213,-.6866;2.3267,1.4391,-.2619;2.6821,.4599,.664;1.6829,-.3975,1.126;-3.6588,.7719,-2.3569;-2.415,-1.768,1.9282;3.0717,2.1226,-.647;-2.8585,1.4894,-2.5408;-4.629,1.2549,-2.4431;-3.5927,-.068,-3.0498;-2.9701,-2.6324,1.5653;-2.7611,-1.4837,2.9192;-1.3451,-1.969,1.9427; Gaussian 16 20-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:.5214,2.725,-1.8474;4.3389,.3494,1.1975;2.0247,-1.6593,2.2892;-1.8108,-2.1489,-1.3882;-2.3207,-.527,-.4578;-1.2093,.7031,-.5542;-3.586,.2915,-.9814;-2.6963,-.6091,1.0871;.4284,-.3081,.7221;.0872,.6128,-.1592;1.0116,1.5213,-.6866;2.3267,1.4391,-.2619;2.6821,.4599,.664;1.6829,-.3975,1.126;-3.6588,.7719,-2.3569;-2.415,-1.768,1.9282;3.0717,2.1226,-.647;-2.8585,1.4894,-2.5408;-4.629,1.2549,-2.4431;-3.5927,-.068,-3.0498;-2.9701,-2.6324,1.5653;-2.7611,-1.4837,2.9192;-1.3451,-1.969,1.9427; 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 CONF2 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 1822.5924063382 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 -0.0277323413 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.430323 0.000000 6.212337 3.253034 0.000000 5.422600 7.123614 5.336053 0.000000 4.536909 6.917965 5.264054 1.938134 0.000000 2.959022 5.828922 4.911650 3.031694 1.660559 0.000000 4.852066 8.219204 6.781009 3.045142 1.595348 2.449608 0.000000 5.484641 7.101085 4.983544 3.046699 1.592048 2.574285 2.425131 0.000000 3.976245 3.993802 2.613359 3.585499 2.999581 2.309428 4.401908 3.160330 0.000000 2.738593 4.470687 3.861448 3.569256 2.680693 1.358355 3.777794 3.285488 1.319516 0.000000 1.742611 3.999267 4.471871 4.682765 3.918137 2.370537 4.768366 4.629616 2.381417 1.399287 0.000000 2.725167 2.714084 4.024845 5.591162 5.049973 3.623638 6.065899 5.589826 2.761276 2.389311 1.384437 0.000000 4.013259 1.744084 2.750392 5.586008 5.221150 4.084887 6.482674 5.499960 2.381708 2.726641 2.396064 1.393679 0.000000 4.465408 2.759981 1.749867 4.646934 4.307383 3.521213 5.716362 4.384476 1.320919 2.284403 2.723543 2.390368 1.395393 0.000000 4.641978 8.762152 7.732936 3.589527 2.661583 3.042087 1.458795 3.833341 5.229861 4.345972 5.016368 6.376551 7.030644 6.483130 0.000000 6.562324 7.115612 4.455620 3.392497 2.691121 3.704329 3.752138 1.459294 3.416233 4.035621 5.421970 6.129081 5.704570 4.394775 5.134202 0.000000 2.882316 2.855256 4.901054 6.529431 6.011126 4.511160 6.913002 6.613577 3.843146 3.380030 2.146410 1.081871 2.152899 3.379827 7.074405 7.202201 0.000000 3.664807 8.190044 7.555673 3.957734 2.948540 2.699003 2.096695 4.194261 4.967992 3.888110 4.291446 5.664104 6.482939 6.134278 1.090498 5.547917 6.257310 0.000000 5.389103 9.720965 8.669384 4.543251 3.527702 3.945457 2.037774 4.435317 6.167532 5.279292 5.913760 7.292018 7.983620 7.436947 1.087200 5.757427 7.954818 1.788662 0.000000 5.115863 9.006856 7.911437 3.204060 2.923466 3.535921 2.099405 4.267274 5.518454 4.728648 5.413848 6.714368 7.310507 6.736206 1.090832 5.390442 7.415230 1.795481 1.786634 0.000000 7.248390 7.902398 5.139896 3.209591 2.991301 4.326478 3.926151 2.096997 4.202766 4.780434 6.178866 6.926215 6.505579 5.180535 5.239049 1.089555 8.000493 5.819159 5.825023 5.316282 0.000000 7.156005 7.532178 4.830202 4.460939 3.537501 4.388025 4.364277 2.031230 4.047468 4.688792 6.022031 6.674425 6.204182 4.913651 5.807866 1.087529 7.729443 6.217814 6.304289 6.190697 1.787831 0.000000 6.315196 6.183639 3.401612 3.368162 2.965429 3.659616 4.322269 2.099321 2.719095 3.624206 4.964760 5.473316 4.873679 3.507826 5.599305 1.088730 6.554017 5.861125 6.357112 5.795694 1.795370 1.787199 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:-.1846,3.3437,-.1873;-4.559,.1523,.2226;-2.5531,-2.397,-.0214;2.2822,-1.0592,1.7962;2.3296,-.4299,-.0363;1.2073,.7407,-.3939;3.6219,.356,-.5438;2.1981,-1.4874,-1.2191;-.6604,-.6039,-.2012;-.1349,.606,-.2347;-.916,1.7628,-.1367;-2.286,1.6189,.0015;-2.8342,.3382,.043;-1.9659,-.7491,-.0616;4.0889,1.56,.1347;1.762,-2.8667,-1.0271;-2.9241,2.4889,.0816;3.3315,2.3414,.0645;4.9914,1.8574,-.3935;4.3186,1.3359,1.1772;2.4749,-3.396,-.3955;1.7484,-3.2964,-2.0261;.7645,-2.8867,-.5915; 0.4592755 0.2206227 0.1643023 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 -2671.89105248608 -2671.89105249 1 2.665435870318e+03 -9.974921959000e+03 2.815019682988e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549333899 LenY= 7549130949 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. PT184.800S 2024-09-20T19:30:53.000 -101.57801 -101.57747 -101.57556 -88.82348 -77.22334 -19.19467 -19.17474 -19.17350 -14.35614 -10.31447 -10.30169 -10.27166 -10.26905 -10.22880 -10.22802 -10.22733 -9.49244 -9.49189 -9.49036 -7.91151 -7.25736 -7.25680 -7.25504 -7.24718 -7.24669 -7.24667 -7.24611 -7.24533 -7.24453 -6.70318 -5.87602 -5.86805 -5.86799 -4.86589 -4.86481 -4.86347 -1.13122 -1.08314 -1.05503 -1.00394 -0.90946 -0.90571 -0.87232 -0.80920 -0.78614 -0.75183 -0.72390 -0.70245 -0.68563 -0.65699 -0.61938 -0.56461 -0.55817 -0.52823 -0.51560 -0.50102 -0.48308 -0.48140 -0.47316 -0.46715 -0.45485 -0.44972 -0.44887 -0.43762 -0.41882 -0.40477 -0.39045 -0.37297 -0.36898 -0.35898 -0.35526 -0.34538 -0.34188 -0.33933 -0.33477 -0.32757 -0.31513 -0.30150 -0.26955 -0.26370 -0.25656 -0.06662 -0.04834 -0.02390 -0.00716 -0.00296 0.00878 0.01508 0.01936 0.02093 0.02517 0.02653 0.03135 0.03706 0.04164 0.05027 0.05270 0.06012 0.06273 0.06828 0.07151 0.07250 0.07419 0.07804 0.08017 0.09034 0.09533 0.09757 0.10009 0.10351 0.10670 0.10761 0.11206 0.11771 0.11899 0.12243 0.12752 0.13248 0.13538 0.13975 0.14645 0.14881 0.15506 0.15969 0.16098 0.16687 0.17182 0.17679 0.18549 0.19277 0.19443 0.19830 0.20093 0.20868 0.21116 0.21260 0.21682 0.22024 0.22319 0.23098 0.23432 0.23888 0.24082 0.24740 0.25158 0.25648 0.25712 0.26818 0.26936 0.27722 0.27906 0.28240 0.29168 0.29378 0.29746 0.30089 0.30283 0.30840 0.31361 0.31595 0.32952 0.33330 0.33870 0.34484 0.35787 0.36419 0.37004 0.37157 0.38108 0.38129 0.39443 0.40428 0.40955 0.41955 0.43342 0.44310 0.44871 0.45144 0.45710 0.46279 0.46757 0.47313 0.47732 0.48355 0.49372 0.50298 0.50912 0.53021 0.54346 0.55574 0.56239 0.56596 0.57068 0.58340 0.59659 0.60006 0.60498 0.61243 0.61594 0.62464 0.64159 0.64439 0.65076 0.66386 0.67693 0.68133 0.69192 0.70194 0.71031 0.72934 0.74773 0.77382 0.78246 0.78892 0.80576 0.82678 0.83028 0.83061 0.83871 0.84230 0.84399 0.84507 0.85303 0.85971 0.86537 0.86841 0.87733 0.88258 0.89378 0.90242 0.91050 0.91779 0.92955 0.93774 0.94104 0.94774 0.95334 0.95958 0.96069 0.97112 0.98400 0.99779 1.00623 1.01306 1.03519 1.04626 1.07202 1.08724 1.09215 1.09851 1.10529 1.12278 1.13074 1.14941 1.16017 1.18238 1.18971 1.20654 1.21293 1.23140 1.25115 1.25817 1.26302 1.27685 1.28398 1.30347 1.30814 1.33227 1.35705 1.35929 1.38778 1.40579 1.41377 1.44853 1.45814 1.50136 1.52260 1.53930 1.55004 1.55457 1.56297 1.57467 1.58479 1.58946 1.62200 1.63745 1.65511 1.66838 1.68446 1.69502 1.70871 1.71171 1.72519 1.75296 1.75810 1.76137 1.77188 1.78366 1.79344 1.79960 1.83158 1.85674 1.87324 1.89467 1.91105 1.94883 1.95629 2.00401 2.01494 2.02451 2.02949 2.06132 2.07702 2.12274 2.13941 2.14126 2.17201 2.18005 2.22020 2.22248 2.25160 2.27145 2.30228 2.32997 2.33363 2.38511 2.43278 2.44524 2.44793 2.46576 2.49576 2.49744 2.50168 2.50969 2.52332 2.52555 2.54278 2.55174 2.57208 2.58644 2.60558 2.61974 2.64922 2.66698 2.67624 2.74491 2.74999 2.75798 2.77394 2.78954 2.79871 2.82094 2.84460 2.85956 2.87824 2.92306 2.95819 2.97678 2.98671 3.00381 3.00611 3.04482 3.07724 3.08170 3.09831 3.13553 3.14742 3.17842 3.21947 3.29920 3.31302 3.39716 3.43052 3.43597 3.52075 3.65033 3.77831 3.78440 3.79320 3.80807 3.81779 3.93485 3.95680 3.97430 4.01031 4.06158 4.34117 4.44540 5.00460 5.01301 5.03105 5.06006 5.08079 5.15931 5.21649 5.41087 5.47666 5.67783 7.21570 7.98445 9.76009 9.79092 9.80430 13.92899 13.96832 14.02210 17.35967 17.37668 17.48261 23.49983 23.79872 23.90594 23.91542 23.92027 23.94729 24.06078 25.77924 25.84145 25.86189 26.08822 26.11334 26.24497 26.56401 26.67876 26.74122 35.65731 49.87140 49.88037 49.92454 163.33067 189.18472 215.75217 215.78557 215.80271 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 0.320995 0.469030 0.399422 -0.192228 0.293251 -0.081364 -0.142277 -0.135603 0.279804 -1.642979 1.382297 -1.459292 0.589464 -0.682247 -0.435899 -0.407841 0.230539 0.208519 0.201754 0.208762 0.204607 0.192123 0.199165 0.00000 -0.7419 2.5295 -1.3820 2.9763 -123.3786 -115.8165 -134.7046 0.5466 -0.8989 5.9280 1.2546 8.8168 -10.0714 0.5466 -0.8989 5.9280 39.9369 -17.9111 -16.6284 22.3388 57.0678 0.0700 -11.6150 -0.2606 -17.1612 10.7256 -4984.1055 -2202.8566 -545.7698 160.7088 -14.5123 -12.7610 56.9988 -35.8758 19.6775 -1131.1232 -1007.5102 -481.8342 26.5255 -38.0451 13.0324 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLAMENCA ALCAMI 2024-09-20T00:00:00.000 0 Wavefunction Chlorpyrifos-methyl CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2671.8910525 RMSD=3.853e-09 Dipole=0.2476779,1.1382493,-0.1193698 Quadrupole=0.911915,-3.2533082,2.3413932,2.150651,-0.0517875,-7.5440167 PG=C01 [X(C7H7Cl3N1O3P1S1)] 0 0.5213984659 2.7249896273 -1.8473822708 0 4.3388957222 0.349368355 1.1975396199 0 2.0246587121 -1.6593339974 2.2891680046 0 -1.8107562405 -2.1489038121 -1.3882466359 0 -2.3206849132 -0.526971688 -0.4578317787 0 -1.2093134841 0.703077756 -0.5541996847 0 -3.586021827 0.291542002 -0.9813719426 0 -2.6963355238 -0.6091383136 1.0870802845 0 0.4283803416 -0.3081062866 0.7220927172 0 0.0872071776 0.6127669974 -0.1592226595 0 1.0116035757 1.5212775096 -0.6865772323 0 2.3267309582 1.439081175 -0.2619014399 0 2.6821107833 0.4599162552 0.6639936579 0 1.6828574894 -0.3975163822 1.1259725623 0 -3.6587834233 0.7719270276 -2.3568785043 0 -2.4149871136 -1.7679721816 1.9282016615 0 3.0716777024 2.1226106403 -0.6469819528 0 -2.858457758 1.4894497945 -2.5407942275 0 -4.6289835458 1.2549173688 -2.4431046713 0 -3.5926738635 -0.0679972974 -3.0497505243 0 -2.9701039853 -2.6324348023 1.5653247513 0 -2.7610507168 -1.4837195262 2.9192411967 0 -1.3450686009 -1.9689636312 1.9427100456 Gaussian 16 20-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:.5214,2.725,-1.8474;4.3389,.3494,1.1975;2.0247,-1.6593,2.2892;-1.8108,-2.1489,-1.3882;-2.3207,-.527,-.4578;-1.2093,.7031,-.5542;-3.586,.2915,-.9814;-2.6963,-.6091,1.0871;.4284,-.3081,.7221;.0872,.6128,-.1592;1.0116,1.5213,-.6866;2.3267,1.4391,-.2619;2.6821,.4599,.664;1.6829,-.3975,1.126;-3.6588,.7719,-2.3569;-2.415,-1.768,1.9282;3.0717,2.1226,-.647;-2.8585,1.4894,-2.5408;-4.629,1.2549,-2.4431;-3.5927,-.068,-3.0498;-2.9701,-2.6324,1.5653;-2.7611,-1.4837,2.9192;-1.3451,-1.969,1.9427; 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 CONF2 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 1822.5924063382 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 -0.0277323413 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.430323 0.000000 6.212337 3.253034 0.000000 5.422600 7.123614 5.336053 0.000000 4.536909 6.917965 5.264054 1.938134 0.000000 2.959022 5.828922 4.911650 3.031694 1.660559 0.000000 4.852066 8.219204 6.781009 3.045142 1.595348 2.449608 0.000000 5.484641 7.101085 4.983544 3.046699 1.592048 2.574285 2.425131 0.000000 3.976245 3.993802 2.613359 3.585499 2.999581 2.309428 4.401908 3.160330 0.000000 2.738593 4.470687 3.861448 3.569256 2.680693 1.358355 3.777794 3.285488 1.319516 0.000000 1.742611 3.999267 4.471871 4.682765 3.918137 2.370537 4.768366 4.629616 2.381417 1.399287 0.000000 2.725167 2.714084 4.024845 5.591162 5.049973 3.623638 6.065899 5.589826 2.761276 2.389311 1.384437 0.000000 4.013259 1.744084 2.750392 5.586008 5.221150 4.084887 6.482674 5.499960 2.381708 2.726641 2.396064 1.393679 0.000000 4.465408 2.759981 1.749867 4.646934 4.307383 3.521213 5.716362 4.384476 1.320919 2.284403 2.723543 2.390368 1.395393 0.000000 4.641978 8.762152 7.732936 3.589527 2.661583 3.042087 1.458795 3.833341 5.229861 4.345972 5.016368 6.376551 7.030644 6.483130 0.000000 6.562324 7.115612 4.455620 3.392497 2.691121 3.704329 3.752138 1.459294 3.416233 4.035621 5.421970 6.129081 5.704570 4.394775 5.134202 0.000000 2.882316 2.855256 4.901054 6.529431 6.011126 4.511160 6.913002 6.613577 3.843146 3.380030 2.146410 1.081871 2.152899 3.379827 7.074405 7.202201 0.000000 3.664807 8.190044 7.555673 3.957734 2.948540 2.699003 2.096695 4.194261 4.967992 3.888110 4.291446 5.664104 6.482939 6.134278 1.090498 5.547917 6.257310 0.000000 5.389103 9.720965 8.669384 4.543251 3.527702 3.945457 2.037774 4.435317 6.167532 5.279292 5.913760 7.292018 7.983620 7.436947 1.087200 5.757427 7.954818 1.788662 0.000000 5.115863 9.006856 7.911437 3.204060 2.923466 3.535921 2.099405 4.267274 5.518454 4.728648 5.413848 6.714368 7.310507 6.736206 1.090832 5.390442 7.415230 1.795481 1.786634 0.000000 7.248390 7.902398 5.139896 3.209591 2.991301 4.326478 3.926151 2.096997 4.202766 4.780434 6.178866 6.926215 6.505579 5.180535 5.239049 1.089555 8.000493 5.819159 5.825023 5.316282 0.000000 7.156005 7.532178 4.830202 4.460939 3.537501 4.388025 4.364277 2.031230 4.047468 4.688792 6.022031 6.674425 6.204182 4.913651 5.807866 1.087529 7.729443 6.217814 6.304289 6.190697 1.787831 0.000000 6.315196 6.183639 3.401612 3.368162 2.965429 3.659616 4.322269 2.099321 2.719095 3.624206 4.964760 5.473316 4.873679 3.507826 5.599305 1.088730 6.554017 5.861125 6.357112 5.795694 1.795370 1.787199 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:-.1846,3.3437,-.1873;-4.559,.1523,.2226;-2.5531,-2.397,-.0214;2.2822,-1.0592,1.7962;2.3296,-.4299,-.0363;1.2073,.7407,-.3939;3.6219,.356,-.5438;2.1981,-1.4874,-1.2191;-.6604,-.6039,-.2012;-.1349,.606,-.2347;-.916,1.7628,-.1367;-2.286,1.6189,.0015;-2.8342,.3382,.043;-1.9659,-.7491,-.0616;4.0889,1.56,.1347;1.762,-2.8667,-1.0271;-2.9241,2.4889,.0816;3.3315,2.3414,.0645;4.9914,1.8574,-.3935;4.3186,1.3359,1.1772;2.4749,-3.396,-.3955;1.7484,-3.2964,-2.0261;.7645,-2.8867,-.5915; 0.4592755 0.2206227 0.1643023 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 -2671.89105248609 -2671.89105248608 0.000000000009 -2671.89105249 2 2.665435870523e+03 -9.974921958662e+03 2.815019682445e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549333899 LenY= 7549130949 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 4.5058 275.17 0.1099 0.000 78 83 -0.13671 81 82 0.68397 -2671.72546891 2 Singlet-A 4.6936 264.15 0.0126 0.000 80 82 0.69845 3 Singlet-A 4.8636 254.92 0.0360 0.000 78 83 0.11475 79 82 0.68669 4 Singlet-A 5.1037 242.93 0.0843 0.000 79 83 0.23617 80 83 0.31715 81 83 0.57000 5 Singlet-A 5.1810 239.31 0.0448 0.000 79 83 -0.16490 80 83 0.61611 81 83 -0.27555 6 Singlet-A 5.4016 229.53 0.0001 0.000 79 84 -0.26092 81 84 0.64481 7 Singlet-A 5.4937 225.68 0.1359 0.000 78 82 -0.26741 79 83 0.60061 81 83 -0.22590 8 Singlet-A 5.6160 220.77 0.0036 0.000 77 82 0.68641 9 Singlet-A 5.9452 208.55 0.0690 0.000 78 82 0.23736 79 86 -0.14438 80 84 0.10594 81 85 0.58341 81 86 0.13262 10 Singlet-A 5.9661 207.82 0.0063 0.000 78 82 0.12805 79 84 0.16455 80 84 0.60503 80 85 -0.12933 81 84 0.11912 81 85 -0.14056 PT4809.300S 2024-09-20T19:42:26.000 -101.57801 -101.57747 -101.57556 -88.82348 -77.22334 -19.19467 -19.17474 -19.17350 -14.35614 -10.31447 -10.30169 -10.27166 -10.26905 -10.22880 -10.22802 -10.22733 -9.49244 -9.49189 -9.49036 -7.91151 -7.25736 -7.25680 -7.25504 -7.24718 -7.24669 -7.24667 -7.24611 -7.24533 -7.24453 -6.70318 -5.87602 -5.86805 -5.86799 -4.86589 -4.86481 -4.86347 -1.13122 -1.08314 -1.05503 -1.00394 -0.90946 -0.90571 -0.87232 -0.80920 -0.78614 -0.75183 -0.72390 -0.70245 -0.68563 -0.65699 -0.61938 -0.56461 -0.55817 -0.52823 -0.51560 -0.50102 -0.48308 -0.48140 -0.47316 -0.46715 -0.45485 -0.44972 -0.44887 -0.43762 -0.41882 -0.40477 -0.39045 -0.37297 -0.36898 -0.35898 -0.35526 -0.34538 -0.34188 -0.33933 -0.33477 -0.32757 -0.31513 -0.30150 -0.26955 -0.26370 -0.25656 -0.06662 -0.04834 -0.02390 -0.00716 -0.00296 0.00878 0.01508 0.01936 0.02093 0.02517 0.02653 0.03135 0.03706 0.04164 0.05027 0.05270 0.06012 0.06273 0.06828 0.07151 0.07250 0.07419 0.07804 0.08017 0.09034 0.09533 0.09757 0.10009 0.10351 0.10670 0.10761 0.11206 0.11771 0.11899 0.12243 0.12752 0.13248 0.13538 0.13975 0.14645 0.14881 0.15506 0.15969 0.16098 0.16687 0.17182 0.17679 0.18549 0.19277 0.19443 0.19830 0.20093 0.20868 0.21116 0.21260 0.21682 0.22024 0.22319 0.23098 0.23432 0.23888 0.24082 0.24740 0.25158 0.25648 0.25712 0.26818 0.26936 0.27722 0.27906 0.28240 0.29168 0.29378 0.29746 0.30089 0.30283 0.30840 0.31361 0.31595 0.32952 0.33330 0.33870 0.34484 0.35787 0.36419 0.37004 0.37157 0.38108 0.38129 0.39443 0.40428 0.40955 0.41955 0.43342 0.44310 0.44871 0.45144 0.45710 0.46279 0.46757 0.47313 0.47732 0.48355 0.49372 0.50298 0.50912 0.53021 0.54346 0.55574 0.56239 0.56596 0.57068 0.58340 0.59659 0.60006 0.60498 0.61243 0.61594 0.62464 0.64159 0.64439 0.65076 0.66386 0.67693 0.68133 0.69192 0.70194 0.71031 0.72934 0.74773 0.77382 0.78246 0.78892 0.80576 0.82678 0.83028 0.83061 0.83871 0.84230 0.84399 0.84507 0.85303 0.85971 0.86537 0.86841 0.87733 0.88258 0.89378 0.90242 0.91050 0.91779 0.92955 0.93774 0.94104 0.94774 0.95334 0.95958 0.96069 0.97112 0.98400 0.99779 1.00623 1.01306 1.03519 1.04626 1.07202 1.08724 1.09215 1.09851 1.10529 1.12278 1.13074 1.14941 1.16017 1.18238 1.18971 1.20654 1.21293 1.23140 1.25115 1.25817 1.26302 1.27685 1.28398 1.30347 1.30814 1.33227 1.35705 1.35929 1.38778 1.40579 1.41377 1.44853 1.45814 1.50136 1.52260 1.53930 1.55004 1.55457 1.56297 1.57467 1.58479 1.58946 1.62200 1.63745 1.65511 1.66838 1.68446 1.69502 1.70871 1.71171 1.72519 1.75296 1.75810 1.76137 1.77188 1.78366 1.79344 1.79960 1.83158 1.85674 1.87324 1.89467 1.91105 1.94883 1.95629 2.00401 2.01494 2.02451 2.02949 2.06132 2.07702 2.12274 2.13941 2.14126 2.17201 2.18005 2.22020 2.22248 2.25160 2.27145 2.30228 2.32997 2.33363 2.38511 2.43278 2.44524 2.44793 2.46576 2.49576 2.49744 2.50168 2.50969 2.52332 2.52555 2.54278 2.55174 2.57208 2.58644 2.60558 2.61974 2.64922 2.66698 2.67624 2.74491 2.74999 2.75798 2.77394 2.78954 2.79871 2.82094 2.84460 2.85956 2.87824 2.92306 2.95819 2.97678 2.98671 3.00381 3.00611 3.04482 3.07724 3.08170 3.09831 3.13553 3.14742 3.17842 3.21947 3.29920 3.31302 3.39716 3.43052 3.43597 3.52075 3.65033 3.77831 3.78440 3.79320 3.80807 3.81779 3.93485 3.95680 3.97430 4.01031 4.06158 4.34117 4.44540 5.00460 5.01301 5.03105 5.06006 5.08079 5.15931 5.21649 5.41087 5.47666 5.67783 7.21570 7.98445 9.76009 9.79092 9.80430 13.92899 13.96832 14.02210 17.35967 17.37668 17.48261 23.49983 23.79872 23.90594 23.91542 23.92027 23.94729 24.06078 25.77924 25.84145 25.86189 26.08822 26.11334 26.24497 26.56401 26.67876 26.74122 35.65731 49.87140 49.88037 49.92454 163.33067 189.18472 215.75217 215.78557 215.80271 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 0.320995 0.469030 0.399422 -0.192228 0.293251 -0.081364 -0.142277 -0.135603 0.279804 -1.642979 1.382297 -1.459292 0.589464 -0.682247 -0.435899 -0.407841 0.230539 0.208519 0.201754 0.208762 0.204607 0.192123 0.199165 -0.00000 -0.7419 2.5295 -1.3820 2.9763 -123.3786 -115.8165 -134.7046 0.5466 -0.8989 5.9280 1.2546 8.8168 -10.0714 0.5466 -0.8989 5.9280 39.9369 -17.9111 -16.6284 22.3388 57.0678 0.0700 -11.6150 -0.2606 -17.1612 10.7256 -4984.1055 -2202.8565 -545.7698 160.7088 -14.5123 -12.7610 56.9988 -35.8757 19.6775 -1131.1232 -1007.5102 -481.8342 26.5255 -38.0451 13.0324 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLAMENCA ALCAMI 2024-09-20T00:00:00.000 0 Electronic spectrum Chlorpyrifos-methyl CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2671.8910525 RMSD=2.081e-09 PG=C01 [X(C7H7Cl3N1O3P1S1)] 0 0.5213984659 2.7249896273 -1.8473822708 0 4.3388957222 0.349368355 1.1975396199 0 2.0246587121 -1.6593339974 2.2891680046 0 -1.8107562405 -2.1489038121 -1.3882466359 0 -2.3206849132 -0.526971688 -0.4578317787 0 -1.2093134841 0.703077756 -0.5541996847 0 -3.586021827 0.291542002 -0.9813719426 0 -2.6963355238 -0.6091383136 1.0870802845 0 0.4283803416 -0.3081062866 0.7220927172 0 0.0872071776 0.6127669974 -0.1592226595 0 1.0116035757 1.5212775096 -0.6865772323 0 2.3267309582 1.439081175 -0.2619014399 0 2.6821107833 0.4599162552 0.6639936579 0 1.6828574894 -0.3975163822 1.1259725623 0 -3.6587834233 0.7719270276 -2.3568785043 0 -2.4149871136 -1.7679721816 1.9282016615 0 3.0716777024 2.1226106403 -0.6469819528 0 -2.858457758 1.4894497945 -2.5407942275 0 -4.6289835458 1.2549173688 -2.4431046713 0 -3.5926738635 -0.0679972974 -3.0497505243 0 -2.9701039853 -2.6324348023 1.5653247513 0 -2.7610507168 -1.4837195262 2.9192411967 0 -1.3450686009 -1.9689636312 1.9427100456 Gaussian 16 20-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:.5214,2.725,-1.8474;4.3389,.3494,1.1975;2.0247,-1.6593,2.2892;-1.8108,-2.1489,-1.3882;-2.3207,-.527,-.4578;-1.2093,.7031,-.5542;-3.586,.2915,-.9814;-2.6963,-.6091,1.0871;.4284,-.3081,.7221;.0872,.6128,-.1592;1.0116,1.5213,-.6866;2.3267,1.4391,-.2619;2.6821,.4599,.664;1.6829,-.3975,1.126;-3.6588,.7719,-2.3569;-2.415,-1.768,1.9282;3.0717,2.1226,-.647;-2.8585,1.4894,-2.5408;-4.629,1.2549,-2.4431;-3.5927,-.068,-3.0498;-2.9701,-2.6324,1.5653;-2.7611,-1.4837,2.9192;-1.3451,-1.969,1.9427; 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 CONF2 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 1822.5924063382 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 -0.0277323413 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.430323 0.000000 6.212337 3.253034 0.000000 5.422600 7.123614 5.336053 0.000000 4.536909 6.917965 5.264054 1.938134 0.000000 2.959022 5.828922 4.911650 3.031694 1.660559 0.000000 4.852066 8.219204 6.781009 3.045142 1.595348 2.449608 0.000000 5.484641 7.101085 4.983544 3.046699 1.592048 2.574285 2.425131 0.000000 3.976245 3.993802 2.613359 3.585499 2.999581 2.309428 4.401908 3.160330 0.000000 2.738593 4.470687 3.861448 3.569256 2.680693 1.358355 3.777794 3.285488 1.319516 0.000000 1.742611 3.999267 4.471871 4.682765 3.918137 2.370537 4.768366 4.629616 2.381417 1.399287 0.000000 2.725167 2.714084 4.024845 5.591162 5.049973 3.623638 6.065899 5.589826 2.761276 2.389311 1.384437 0.000000 4.013259 1.744084 2.750392 5.586008 5.221150 4.084887 6.482674 5.499960 2.381708 2.726641 2.396064 1.393679 0.000000 4.465408 2.759981 1.749867 4.646934 4.307383 3.521213 5.716362 4.384476 1.320919 2.284403 2.723543 2.390368 1.395393 0.000000 4.641978 8.762152 7.732936 3.589527 2.661583 3.042087 1.458795 3.833341 5.229861 4.345972 5.016368 6.376551 7.030644 6.483130 0.000000 6.562324 7.115612 4.455620 3.392497 2.691121 3.704329 3.752138 1.459294 3.416233 4.035621 5.421970 6.129081 5.704570 4.394775 5.134202 0.000000 2.882316 2.855256 4.901054 6.529431 6.011126 4.511160 6.913002 6.613577 3.843146 3.380030 2.146410 1.081871 2.152899 3.379827 7.074405 7.202201 0.000000 3.664807 8.190044 7.555673 3.957734 2.948540 2.699003 2.096695 4.194261 4.967992 3.888110 4.291446 5.664104 6.482939 6.134278 1.090498 5.547917 6.257310 0.000000 5.389103 9.720965 8.669384 4.543251 3.527702 3.945457 2.037774 4.435317 6.167532 5.279292 5.913760 7.292018 7.983620 7.436947 1.087200 5.757427 7.954818 1.788662 0.000000 5.115863 9.006856 7.911437 3.204060 2.923466 3.535921 2.099405 4.267274 5.518454 4.728648 5.413848 6.714368 7.310507 6.736206 1.090832 5.390442 7.415230 1.795481 1.786634 0.000000 7.248390 7.902398 5.139896 3.209591 2.991301 4.326478 3.926151 2.096997 4.202766 4.780434 6.178866 6.926215 6.505579 5.180535 5.239049 1.089555 8.000493 5.819159 5.825023 5.316282 0.000000 7.156005 7.532178 4.830202 4.460939 3.537501 4.388025 4.364277 2.031230 4.047468 4.688792 6.022031 6.674425 6.204182 4.913651 5.807866 1.087529 7.729443 6.217814 6.304289 6.190697 1.787831 0.000000 6.315196 6.183639 3.401612 3.368162 2.965429 3.659616 4.322269 2.099321 2.719095 3.624206 4.964760 5.473316 4.873679 3.507826 5.599305 1.088730 6.554017 5.861125 6.357112 5.795694 1.795370 1.787199 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:-.1846,3.3437,-.1873;-4.559,.1523,.2226;-2.5531,-2.397,-.0214;2.2822,-1.0592,1.7962;2.3296,-.4299,-.0363;1.2073,.7407,-.3939;3.6219,.356,-.5438;2.1981,-1.4874,-1.2191;-.6604,-.6039,-.2012;-.1349,.606,-.2347;-.916,1.7628,-.1367;-2.286,1.6189,.0015;-2.8342,.3382,.043;-1.9659,-.7491,-.0616;4.0889,1.56,.1347;1.762,-2.8667,-1.0271;-2.9241,2.4889,.0816;3.3315,2.3414,.0645;4.9914,1.8574,-.3935;4.3186,1.3359,1.1772;2.4749,-3.396,-.3955;1.7484,-3.2964,-2.0261;.7645,-2.8867,-.5915; 0.4592755 0.2206227 0.1643023 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 -2671.89318395366 -2671.98328194446 -0.090097990798 -2671.98111392622 0.002168018244 -2671.98570527281 -0.004591346587 -2671.98574613830 -0.000040865492 -2671.98575167488 -0.000005536578 -2671.98575317982 -0.000001504941 -2671.98575322947 -0.000000049657 -2671.98575323880 -0.000000009326 -2671.98575323956 -0.000000000764 -2671.98575323938 0.000000000188 -2671.98575323963 -0.000000000249 -2671.98575323947 0.000000000150 -2671.98575324 13 2.665104665767e+03 -9.975433531675e+03 2.815767759461e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548378671 LenY= 7547700519 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. PT5007.100S 2024-09-20T19:54:22.000 -101.57512 -101.57494 -101.57318 -88.81960 -77.20705 -19.19180 -19.17214 -19.17086 -14.35277 -10.31019 -10.29787 -10.26799 -10.26550 -10.22565 -10.22514 -10.22436 -9.48966 -9.48952 -9.48801 -7.90711 -7.25382 -7.25365 -7.25192 -7.24482 -7.24470 -7.24433 -7.24415 -7.24339 -7.24262 -6.68304 -5.87061 -5.86430 -5.86424 -4.84628 -4.84506 -4.84353 -1.12315 -1.07603 -1.04841 -0.99866 -0.90521 -0.90116 -0.86848 -0.80569 -0.77856 -0.74675 -0.71723 -0.69906 -0.68100 -0.65287 -0.61404 -0.56052 -0.55391 -0.52352 -0.51209 -0.49804 -0.48065 -0.47834 -0.47081 -0.46511 -0.45229 -0.44702 -0.44628 -0.43462 -0.41617 -0.40137 -0.38921 -0.37140 -0.36668 -0.35735 -0.35321 -0.34369 -0.34053 -0.33743 -0.33321 -0.32611 -0.31278 -0.29988 -0.26770 -0.26209 -0.25487 -0.06639 -0.04821 -0.02474 -0.00640 -0.00359 0.00894 0.01485 0.01801 0.01994 0.02436 0.02621 0.03055 0.03428 0.03938 0.04824 0.05245 0.05797 0.06102 0.06606 0.06958 0.07111 0.07210 0.07660 0.07926 0.08854 0.09323 0.09489 0.09811 0.10093 0.10324 0.10479 0.10828 0.11362 0.11507 0.11847 0.12377 0.12822 0.13087 0.13948 0.14301 0.14554 0.15064 0.15400 0.15704 0.16026 0.16258 0.16832 0.17712 0.18380 0.18541 0.19158 0.19378 0.19565 0.19913 0.20226 0.20491 0.20945 0.21468 0.21834 0.21982 0.22535 0.22620 0.23303 0.23652 0.23702 0.24418 0.25064 0.25427 0.25573 0.25845 0.26334 0.26543 0.26879 0.27374 0.27750 0.28036 0.28282 0.28894 0.29317 0.29383 0.29587 0.30267 0.30806 0.31311 0.31754 0.32216 0.32699 0.32841 0.33318 0.33728 0.34194 0.34593 0.35011 0.35531 0.36063 0.36475 0.36700 0.37375 0.37599 0.37913 0.38468 0.38886 0.39279 0.39659 0.40292 0.40826 0.41024 0.41791 0.42439 0.42934 0.43229 0.43464 0.43780 0.44291 0.44823 0.45760 0.46650 0.46982 0.47429 0.47993 0.48568 0.49779 0.50017 0.50293 0.51012 0.51926 0.52307 0.52983 0.53369 0.54292 0.54718 0.55081 0.55776 0.56331 0.57048 0.57429 0.58747 0.59337 0.59518 0.60010 0.60430 0.61341 0.61488 0.61945 0.62715 0.63565 0.63997 0.64495 0.64796 0.65519 0.66314 0.67094 0.67342 0.68149 0.69043 0.69248 0.69851 0.70856 0.71627 0.72260 0.73219 0.73765 0.74561 0.75307 0.75997 0.76060 0.77491 0.77724 0.78811 0.79493 0.81125 0.81352 0.81803 0.83487 0.84574 0.84736 0.85201 0.86291 0.86781 0.87192 0.88496 0.88886 0.89745 0.90616 0.92196 0.92852 0.93362 0.94104 0.95118 0.96185 0.96953 0.98179 0.99068 0.99693 1.00449 1.00676 1.01483 1.02426 1.03198 1.03730 1.04942 1.04999 1.06555 1.07037 1.07417 1.08211 1.08551 1.08984 1.09438 1.10789 1.10955 1.11160 1.11469 1.11785 1.12399 1.12741 1.13867 1.14228 1.14381 1.14841 1.15380 1.15645 1.16063 1.16321 1.16817 1.17230 1.18219 1.19256 1.19597 1.19781 1.20282 1.21396 1.21943 1.22240 1.23194 1.23758 1.24180 1.24385 1.24764 1.25928 1.26549 1.28028 1.28682 1.29355 1.29688 1.30758 1.31274 1.31843 1.32417 1.33492 1.33757 1.34917 1.35389 1.36194 1.37381 1.37960 1.39630 1.40513 1.40897 1.41559 1.41896 1.43419 1.43773 1.44666 1.46119 1.46484 1.47472 1.48146 1.48699 1.50230 1.51011 1.51320 1.53301 1.55055 1.55603 1.58443 1.60160 1.60622 1.61118 1.63777 1.64768 1.65594 1.68795 1.70370 1.70908 1.72032 1.73645 1.74821 1.75719 1.76773 1.78222 1.79698 1.81100 1.81417 1.82233 1.83849 1.84938 1.85905 1.86126 1.89215 1.90879 1.91948 1.92878 1.93239 1.95529 1.96134 1.97442 1.98024 1.98405 1.98807 2.00627 2.00817 2.02952 2.03731 2.04572 2.05249 2.05697 2.06391 2.06947 2.08065 2.08698 2.10045 2.10094 2.11085 2.11618 2.12223 2.12584 2.13937 2.14401 2.15283 2.16585 2.17072 2.18297 2.18739 2.19683 2.20355 2.21550 2.23191 2.24253 2.25245 2.25630 2.26023 2.26758 2.28426 2.29403 2.30125 2.31554 2.33014 2.34287 2.34388 2.36878 2.38872 2.41736 2.42857 2.43923 2.45348 2.46147 2.46565 2.50033 2.55359 2.56402 2.58038 2.58845 2.60388 2.61445 2.65500 2.66016 2.68613 2.69665 2.72114 2.74507 2.76668 2.78460 2.79386 2.80251 2.81185 2.81776 2.82101 2.83675 2.84542 2.86175 2.87888 2.89993 2.90496 2.92544 2.93263 2.93970 2.94316 2.94652 2.95663 2.96585 2.97917 2.99430 3.02060 3.03469 3.04163 3.05223 3.06553 3.09756 3.12247 3.12992 3.16900 3.20786 3.21289 3.23414 3.24280 3.25836 3.29188 3.30034 3.30410 3.33056 3.33576 3.35695 3.36286 3.37381 3.38067 3.38565 3.40750 3.41847 3.42711 3.45738 3.48418 3.51047 3.52063 3.53326 3.53879 3.55353 3.56459 3.57000 3.58191 3.59398 3.60751 3.62249 3.64026 3.64685 3.66189 3.67895 3.73557 3.74880 3.76252 3.76973 3.77461 3.79142 3.80119 3.84734 3.85906 3.86755 3.89950 3.92720 3.93699 4.02087 4.08191 4.14484 4.15353 4.16417 4.16824 4.18463 4.19101 4.20263 4.22064 4.25617 4.25808 4.27514 4.29201 4.29303 4.30580 4.31030 4.32448 4.34973 4.36270 4.39386 4.40385 4.41129 4.42142 4.43229 4.44710 4.45608 4.47883 4.48715 4.50102 4.50732 4.52312 4.53054 4.57918 4.62536 4.70802 4.71630 4.73117 4.75281 4.78265 4.83225 4.83272 4.87419 4.91227 5.02614 5.05913 5.06160 5.10221 5.11220 5.12266 5.12703 5.14469 5.15441 5.15862 5.16340 5.18229 5.20119 5.20734 5.22335 5.22677 5.22834 5.25172 5.25872 5.26259 5.27081 5.28672 5.29769 5.32596 5.34673 5.35403 5.36315 5.39744 5.41325 5.43670 5.46609 5.47317 5.53896 5.55998 5.56644 5.60158 5.61939 5.65326 5.68384 5.68690 5.75268 5.78317 5.79340 5.81116 5.82261 5.84387 5.86324 5.87888 5.88361 5.89251 5.93860 5.99450 6.04148 6.17740 6.31356 6.34321 6.39030 6.48519 6.72581 6.95800 7.08711 7.10312 7.12757 7.17169 7.24707 7.25495 7.27080 7.27318 7.28414 7.33200 7.35064 7.36151 7.38524 7.42473 7.47820 7.49542 7.53402 7.56908 7.72725 7.79535 7.84672 7.88130 7.90893 7.91328 7.92558 7.94470 7.98618 8.04973 8.10749 8.13325 8.18054 8.18871 8.24691 8.25969 8.37278 8.41239 8.77098 10.00267 10.09010 10.11630 10.39813 10.53123 10.70703 11.13227 11.49393 14.21723 14.24189 14.28763 14.36603 14.37290 14.38534 14.39898 14.41580 14.44233 14.46407 14.49816 14.52940 14.70418 14.78320 14.80460 14.85131 14.91475 15.03870 17.50331 17.53672 17.76642 24.11737 24.25848 24.26211 24.85433 25.16244 25.32496 25.62470 25.90049 26.08326 26.15206 26.80527 27.07169 27.22071 27.99987 28.30235 28.61152 36.36809 50.13022 50.13621 50.24050 164.34654 189.37182 216.02512 216.10383 216.12931 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 -0.343299 -0.230478 -0.533617 -0.720071 1.352636 -0.645394 -0.576331 -0.562016 -0.885201 0.510769 1.206244 -0.626825 1.108857 -0.081817 -0.145390 -0.150030 0.178470 0.200191 0.172369 0.186371 0.179835 0.173515 0.231212 -0.00000 -0.5018 2.5301 -1.6630 3.0690 -122.4942 -115.7418 -133.5346 0.5826 -1.7194 5.9034 1.4294 8.1817 -9.6111 0.5826 -1.7194 5.9034 45.4716 -17.4271 -17.9384 21.6754 55.3502 -2.9596 -10.2921 -0.3779 -17.1921 10.7901 -4960.6094 -2208.6077 -544.0889 155.3031 -23.8117 -12.3005 55.5796 -39.0361 20.5949 -1131.2399 -999.0930 -480.1876 26.6683 -38.5459 12.2129 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLAMENCA ALCAMI 2024-09-20T00:00:00.000 0 Single Point Chlorpyrifos-methyl CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2671.9857532 RMSD=2.359e-09 Dipole=0.1253047,1.1989216,-0.0694795 Quadrupole=1.3877481,-3.4586804,2.0709323,1.6832802,-0.3878446,-7.3217651 PG=C01 [X(C7H7Cl3N1O3P1S1)] 0 0.5213984659 2.7249896273 -1.8473822708 0 4.3388957222 0.349368355 1.1975396199 0 2.0246587121 -1.6593339974 2.2891680046 0 -1.8107562405 -2.1489038121 -1.3882466359 0 -2.3206849132 -0.526971688 -0.4578317787 0 -1.2093134841 0.703077756 -0.5541996847 0 -3.586021827 0.291542002 -0.9813719426 0 -2.6963355238 -0.6091383136 1.0870802845 0 0.4283803416 -0.3081062866 0.7220927172 0 0.0872071776 0.6127669974 -0.1592226595 0 1.0116035757 1.5212775096 -0.6865772323 0 2.3267309582 1.439081175 -0.2619014399 0 2.6821107833 0.4599162552 0.6639936579 0 1.6828574894 -0.3975163822 1.1259725623 0 -3.6587834233 0.7719270276 -2.3568785043 0 -2.4149871136 -1.7679721816 1.9282016615 0 3.0716777024 2.1226106403 -0.6469819528 0 -2.858457758 1.4894497945 -2.5407942275 0 -4.6289835458 1.2549173688 -2.4431046713 0 -3.5926738635 -0.0679972974 -3.0497505243 0 -2.9701039853 -2.6324348023 1.5653247513 0 -2.7610507168 -1.4837195262 2.9192411967 0 -1.3450686009 -1.9689636312 1.9427100456