Gaussian 16 GINC-BELVIS27 VALENTIN Optimization Chlorpyrifos/ CONF8 gas EM64L-G16RevC.01 26-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 29 29 89 89 502 (5D, 7F) 6-311+G(d,p) 81 81 C1[X(C9H11Cl3NO3PS)] C1[X(C9H11Cl3NO3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 339.4989609999999 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;1;2;3;9;6;7;8;5;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2925,.9689,3.0482;-4.1918,1.6172,-1.4443;-1.6121,.7518,-3.0772;.9414,-2.5205,-.0434;1.8115,-.8901,.433;2.9009,-.9103,1.5829;2.6089,-.0755,-.6607;.7833,.222,1.1137;-.469,.5188,-.7682;2.6985,-1.6912,2.7729;2.4072,-.2265,-2.0775;-.3739,.5523,.5388;3.5168,-2.9586,2.7183;2.4024,1.1389,-2.7178;-1.4476,.9328,1.3443;-2.6333,1.2712,.7246;-2.7252,1.2175,-.659;-1.5933,.8308,-1.3649;3.0053,-1.053,3.6012;1.64,-1.9251,2.9104;3.2262,-.8396,-2.4569;1.4728,-.7521,-2.2752;4.5756,-2.741,2.5827;3.4028,-3.5085,3.6529;3.1846,-3.6021,1.9048;3.3296,1.6775,-2.5251;2.295,1.0301,-3.7971;1.5678,1.7371,-2.3564;-3.4903,1.5667,1.3136; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-4975719/Gau-11342.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-4975719/" chk=/home/valentin/Almacen/Insecticides/Chlorpyrifos/gaussian/gas/CONF8/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Chlorpyrifos/ CONF8 gas 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 35 35 35 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R24 R25 R26 R27 R28 R29 1 2 3 4 5 5 5 6 7 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 16 16 17 15 17 18 5 6 7 8 10 11 12 12 18 13 19 20 14 21 22 15 23 24 25 26 27 28 16 17 29 18 1.7114 1.711 1.7143 1.9085 1.5842 1.5798 1.6605 1.4376 1.439 1.3337 1.3109 1.3105 1.5097 1.0897 1.0928 1.5081 1.0911 1.0902 1.3951 1.0894 1.0904 1.0892 1.0894 1.0901 1.0885 1.38 1.3877 1.081 1.3889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 4 4 6 6 7 5 5 5 12 6 6 6 13 13 19 7 7 7 14 14 21 8 8 9 10 10 10 23 23 24 11 11 11 26 26 27 1 1 12 15 15 17 2 2 16 3 3 9 5 5 5 5 5 5 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 7 8 7 8 8 10 11 12 18 13 19 20 19 20 20 14 21 22 21 22 22 9 15 15 23 24 25 24 25 25 26 27 28 27 28 28 12 16 16 17 29 29 16 18 18 9 17 17 118.9373 119.8571 113.0895 99.3237 97.8611 104.5369 120.7264 123.8326 121.766 120.6691 110.4756 105.7481 110.9055 111.5046 110.4824 107.6004 108.8735 107.2226 110.4416 111.3131 110.9044 108.0231 119.101 119.109 121.7886 111.3217 109.6141 110.9599 108.0006 108.7576 108.0834 111.7043 109.2916 111.041 107.955 108.7886 107.9391 120.7189 121.3179 117.9626 119.6768 120.2317 120.0883 120.3558 122.029 117.6151 116.9517 120.7652 122.2821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 4 7 8 4 6 8 4 6 7 5 5 5 5 5 5 5 5 18 18 12 12 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 9 9 1 1 12 12 15 15 29 29 2 2 16 16 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 12 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 10 11 11 11 12 12 12 13 19 20 14 21 22 9 15 8 15 3 17 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 16 1 16 17 29 17 29 2 18 2 18 3 9 3 9 -40.8732 -172.7283 81.0446 20.1108 151.3814 -107.9132 -50.443 -176.5885 81.5961 102.8037 -136.4089 -20.0481 137.4561 -102.0054 15.4612 -30.971 149.4562 179.6575 -0.7816 -179.8904 0.4788 56.9842 176.4079 -64.2923 -60.3067 59.1169 178.4167 -179.9176 -60.4939 58.8059 58.0716 177.4685 -63.5654 -59.9143 59.4826 178.4487 179.7855 -60.8177 58.1485 -0.3501 179.9218 -179.911 0.3608 -179.3758 -0.0353 0.3506 179.6911 179.3417 -0.628 0.0002 -179.9694 0.6429 -179.7401 -179.388 0.229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 520 A 502 A 815 520 2162.0684124051 29 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= 502 RedAO= T EigKep= 1.38D-06 NBF= 502 NBsUse= 502 1.00D-06 EigRej= -1.00D+00 NBFU= 502 Berny optimization. local minimum Step number 19 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00359 0.00436 0.00634 0.00647 0.01357 0.01587 0.02222 0.02244 0.02275 0.02307 0.02323 0.02592 0.02745 0.03076 0.04531 0.05270 0.05382 0.05666 0.05787 0.05793 0.05854 0.05895 0.05951 0.11334 0.11489 0.12794 0.13623 0.13761 0.14660 0.15463 0.15965 0.15999 0.16000 0.16007 0.16016 0.16081 0.16442 0.19827 0.21225 0.21790 0.22154 0.22359 0.24084 0.24649 0.24955 0.24962 0.25005 0.25124 0.25336 0.27698 0.29440 0.31481 0.31608 0.34377 0.34491 0.34525 0.34682 0.34687 0.34787 0.34830 0.34850 0.34878 0.34897 0.34985 0.35182 0.35874 0.36376 0.39666 0.40449 0.42086 0.44146 0.45467 0.46447 0.48425 0.53208 0.54269 0.57991 0.59792 0.63219 0.63987 -7.07692036e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.28894 3.29176 3.30203 3.65200 3.00639 2.99932 3.17172 2.76106 2.76447 2.54637 2.49783 2.49406 2.86250 2.06114 2.06472 2.85771 2.06320 2.05893 2.65172 2.06371 2.06729 2.06245 2.06355 2.06654 2.06159 2.61802 2.63607 2.04406 2.64147 2.07861 2.08985 1.97592 1.73710 1.69820 1.82658 2.11279 2.16912 2.15569 2.10311 1.91103 1.83349 1.91274 1.95962 1.94748 1.89580 1.87685 1.86138 1.90672 1.96092 1.94878 1.90633 2.08072 2.07766 2.12467 1.92849 1.91510 1.92672 1.89488 1.90054 1.89751 1.93660 1.91052 1.92295 1.89659 1.90344 1.89300 2.11390 2.10830 2.06098 2.09011 2.09804 2.09503 2.08384 2.14687 2.05248 2.02548 2.12270 2.13499 -0.86968 3.10979 1.25504 0.34729 2.64392 -1.89046 -1.03895 3.04441 1.26613 1.89216 -2.28314 -0.24929 2.48993 -1.68637 0.37196 -0.38936 2.76927 -3.12824 -0.00415 -3.13941 0.00839 0.98938 3.07822 -1.11398 -1.04005 1.04880 3.13978 3.11003 -1.08431 1.00667 1.00897 3.10209 -1.10085 -1.03400 1.05913 3.13936 3.10041 -1.08966 0.99058 -0.02065 3.12117 3.13843 -0.00295 -3.13554 0.00013 0.00584 3.14150 3.13909 -0.00198 0.00342 -3.13766 0.00182 3.13688 -3.14030 -0.00525 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -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 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 -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 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00025 0.00027 0.00026 -0.00001 -0.00005 -0.00006 -0.00023 -0.00021 -0.00020 -0.00009 -0.00010 -0.00009 -0.00016 -0.00019 -0.00019 0.00045 0.00044 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00003 0.00004 0.00004 0.00005 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00006 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00003 -0.00004 -0.00005 -0.00010 -0.00012 -0.00009 0.00004 0.00007 0.00004 0.00003 0.00003 0.00002 -0.00011 -0.00012 -0.00013 -0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00005 0.00005 0.00004 0.00007 0.00007 0.00006 0.00008 0.00007 0.00006 -0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00006 -0.00002 -0.00002 -0.00003 0.00004 0.00000 0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00006 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00004 -0.00003 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00004 -0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00022 0.00024 0.00021 -0.00011 -0.00017 -0.00015 -0.00019 -0.00014 -0.00016 -0.00006 -0.00007 -0.00007 -0.00027 -0.00030 -0.00032 0.00042 0.00043 -0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00007 0.00006 0.00006 0.00010 0.00009 0.00009 0.00012 0.00012 0.00011 0.00001 0.00003 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 3.28893 3.29177 3.30201 3.65205 3.00637 2.99930 3.17169 2.76110 2.76447 2.54640 2.49781 2.49406 2.86250 2.06113 2.06471 2.85771 2.06320 2.05893 2.65169 2.06371 2.06728 2.06245 2.06354 2.06653 2.06158 2.61803 2.63607 2.04405 2.64145 2.07856 2.08986 1.97593 1.73711 1.69821 1.82660 2.11278 2.16916 2.15566 2.10311 1.91104 1.83347 1.91274 1.95961 1.94748 1.89581 1.87689 1.86136 1.90673 1.96088 1.94880 1.90632 2.08074 2.07764 2.12467 1.92850 1.91511 1.92671 1.89487 1.90055 1.89750 1.93661 1.91053 1.92297 1.89659 1.90343 1.89299 2.11390 2.10829 2.06099 2.09008 2.09805 2.09504 2.08382 2.14687 2.05250 2.02547 2.12271 2.13498 -0.86946 3.11002 1.25526 0.34718 2.64375 -1.89061 -1.03914 3.04428 1.26597 1.89210 -2.28321 -0.24936 2.48966 -1.68667 0.37164 -0.38893 2.76970 -3.12826 -0.00418 -3.13939 0.00839 0.98937 3.07821 -1.11400 -1.04004 1.04880 3.13978 3.11003 -1.08432 1.00666 1.00904 3.10216 -1.10079 -1.03390 1.05922 3.13945 3.10052 -1.08954 0.99069 -0.02064 3.12120 3.13844 -0.00291 -3.13554 0.00014 0.00582 3.14149 3.13910 -0.00198 0.00342 -3.13767 0.00181 3.13687 -3.14031 -0.00524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001450 0.000391 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.598680e-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 R24 R25 R26 R27 R28 R29 1 2 3 4 5 5 5 6 7 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 16 16 17 15 17 18 5 6 7 8 10 11 12 12 18 13 19 20 14 21 22 15 23 24 25 26 27 28 16 17 29 18 1.7404 1.7419 1.7474 1.9326 1.5909 1.5872 1.6784 1.4611 1.4629 1.3475 1.3218 1.3198 1.5148 1.0907 1.0926 1.5122 1.0918 1.0895 1.4032 1.0921 1.094 1.0914 1.092 1.0936 1.0909 1.3854 1.3949 1.0817 1.3978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 4 4 6 6 7 5 5 5 12 6 6 6 13 13 19 7 7 7 14 14 21 8 8 9 10 10 10 23 23 24 11 11 11 26 26 27 1 1 12 15 15 17 2 2 16 3 3 9 5 5 5 5 5 5 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 7 8 7 8 8 10 11 12 18 13 19 20 19 20 20 14 21 22 21 22 22 9 15 15 23 24 25 24 25 25 26 27 28 27 28 28 12 16 16 17 29 29 16 18 18 9 17 17 119.0958 119.7395 113.2121 99.5284 97.3 104.6555 121.0541 124.2815 123.5119 120.4996 109.4942 105.051 109.592 112.2778 111.5822 108.6214 107.5358 106.6494 109.2471 112.3522 111.6568 109.2246 119.2167 119.0412 121.7346 110.4945 109.7273 110.3927 108.5685 108.8929 108.7191 110.9592 109.465 110.1772 108.6668 109.059 108.461 121.1178 120.7969 118.0854 119.7542 120.2087 120.0361 119.3951 123.0065 117.5984 116.0515 121.6218 122.3258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 4 7 8 4 6 8 4 6 7 5 5 5 5 5 5 5 5 18 18 12 12 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 9 9 1 1 12 12 15 15 29 29 2 2 16 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 12 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 10 11 11 11 12 12 12 13 19 20 14 21 22 9 15 8 15 3 17 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 16 1 16 17 29 17 29 2 18 2 18 3 9 3 -49.8288 178.1776 71.9088 19.898 151.4855 -108.3154 -59.5272 174.432 72.5438 108.413 -130.8145 -14.2832 142.6625 -96.6216 21.3118 -22.3084 158.6674 -179.2349 -0.238 -179.8747 0.4805 56.6873 176.3691 -63.8264 -59.5902 60.0916 179.896 178.1917 -62.1265 57.678 57.8097 177.7368 -63.0743 -59.2437 60.6834 179.8723 177.6402 -62.4327 56.7562 -1.1829 178.8297 179.8185 -0.1689 -179.6531 0.0073 0.3344 179.9948 179.8569 -0.1136 0.1959 -179.7746 0.1045 179.7297 -179.9262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0360726917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.4989609999999 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3.577800 6.057718 2.165655 4.922367 5.436547 4.858090 3.495979 6.105505 5.376674 1.778341 0.000000 6.953580 10.744647 9.209994 4.604126 4.011704 2.661333 4.749331 4.991639 6.938380 2.155343 5.907681 6.307987 1.092069 7.030792 7.191387 8.523090 9.014813 8.245698 2.521664 3.072749 5.753828 6.318029 0.000000 6.493649 10.701158 9.585073 4.722202 4.512941 3.378304 5.681888 5.150412 7.201329 2.147084 6.868732 6.383811 1.093961 8.072255 7.009928 8.337802 9.003321 8.437344 2.514200 2.517907 6.868772 7.046652 1.774889 0.000000 6.558402 9.950678 8.417578 3.311865 3.455413 2.716177 4.553260 4.563612 6.266022 2.153563 5.517678 5.727669 1.091402 6.860697 6.623171 7.866169 8.276994 7.503908 3.075655 2.498683 5.392570 5.631251 1.776412 1.776023 0.000000 7.296449 7.503272 4.972388 5.457672 4.206451 4.837020 2.638675 4.748512 4.335184 6.290564 2.158854 4.946399 7.056373 1.091982 6.164972 6.729155 6.259843 5.064427 6.604289 6.695124 2.525805 3.072693 6.901391 8.111166 7.004087 0.000000 7.769496 6.840334 3.872824 5.432083 4.722800 5.777321 3.354630 5.285401 4.133771 7.189166 2.141233 5.137740 7.911834 1.093563 6.350604 6.637315 5.842048 4.531340 7.686998 7.394989 2.513117 2.512916 7.911831 8.966621 7.644465 1.775589 0.000000 6.177109 5.727400 3.330030 4.993010 3.883584 4.928237 2.669525 3.950612 2.859419 6.274493 2.148281 3.696480 7.273639 1.090947 4.807549 5.146582 4.540625 3.364397 6.626513 6.395225 3.073010 2.486771 7.378733 8.261508 7.181818 1.777808 1.772457 0.000000 2.875833 2.851240 4.899242 6.477802 6.006783 6.930354 6.573106 4.508088 3.834120 7.191313 7.003445 3.380888 8.571566 7.079679 2.144138 1.081671 2.150910 3.377585 7.300015 6.479304 8.042837 6.516308 9.297068 8.978907 8.655628 7.736025 7.668067 6.150978 0.000000 C9H11Cl3NO3PS 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 0 0 0 0 0 0 339.4989609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;1;2;3;9;6;7;8;5;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2949,-3.4375,-.5993;4.7891,-.5505,.3606;2.9013,2.1101,.4259;-1.999,.7228,1.9463;-2.0257,.4523,.033;-3.342,-.1257,-.6483;-1.7416,1.6744,-.9391;-.9742,-.7513,-.4797;.9438,.4483,-.0506;-3.9966,-1.3235,-.1274;-1.0581,2.9042,-.5385;.3565,-.7153,-.2706;-5.2972,-.9366,.546;-.194,3.3439,-1.6991;1.0854,-1.9136,-.313;2.4558,-1.8506,-.1198;3.0659,-.6184,.1152;2.2477,.5146,.1422;-4.1555,-1.9609,-.9981;-3.324,-1.8377,.5632;-1.8367,3.6319,-.3015;-.4642,2.7106,.3542;-5.9423,-.3965,-.1502;-5.8218,-1.8363,.8805;-5.1027,-.302,1.4124;-.7949,3.4946,-2.5984;.3021,4.2855,-1.4478;.5714,2.594,-1.9037;3.0511,-2.7534,-.1454; 0.3792880 0.1818595 0.1383962 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= 510 510 510 510 510 MxSgAt= 29 MxSgA2= 29. 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= 502 RedAO= T EigKep= 1.38D-06 NBF= 502 NBsUse= 502 1.00D-06 EigRej= -1.00D+00 NBFU= 502 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= 510 510 510 510 510 MxSgAt= 29 MxSgA2= 29. 1 1.17388020e-03 -3.89262436e-01 -3.49760049e-01 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 17 17 17 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000352594 0.000582442 0.014775171 -0.014852298 0.004350998 -0.004714044 0.002432269 -0.001737785 -0.016826915 -0.006168429 -0.013521003 -0.003988584 0.004660356 0.003956312 0.001883797 0.004143763 0.004068664 -0.003102265 0.002895706 0.003423956 0.003328087 0.008752992 -0.000698393 0.008111767 0.008931804 -0.002266005 -0.006929648 -0.001369704 -0.003908078 0.011460029 -0.000627303 -0.001854942 -0.011861109 -0.007170577 0.003477449 0.001197699 0.001973127 -0.003547708 -0.000002397 -0.000059515 0.003229509 -0.001344540 -0.001261191 0.000360555 -0.005159619 -0.004875806 0.001571564 0.003235178 0.003510080 -0.000609650 0.004570851 -0.001636367 0.000918642 0.003836668 0.000861151 0.001572957 0.000144083 -0.001117876 0.001093741 -0.001861710 0.001464506 -0.000810513 0.000638075 -0.000764399 0.000166867 0.001685218 0.001625371 0.001515409 -0.000687557 -0.000491095 -0.001069821 0.002414290 -0.000672651 -0.000202314 -0.001551588 0.001896680 0.000221770 0.001373421 -0.000388058 -0.000612352 -0.002579165 -0.001579315 0.000155585 0.001581928 -0.000465817 0.000172145 0.000372877 0.016826915 0.004738758 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2750.55211000094 -2750.55211355035 -0.000003549412 -2750.55211352690 0.000000023456 -2750.55211358658 -0.000000059677 -2750.55211358776 -0.000000001182 -2750.55211358850 -0.000000000740 -2750.55211358832 0.000000000181 -2750.55211358828 0.000000000039 -2750.55211358843 -0.000000000156 -2750.55211358827 0.000000000168 -2750.55211359 10 2.743751026552e+03 -1.078805687279e+04 3.155589817580e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886886299 LenY= 1886615379 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) PT72614.500S 2023-03-27T00:39:22.000 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 24 25 26 27 28 29 Cl Cl Cl S P O O O N C C C C C C C C C H H H H H H H H H H H 0.337137 0.467473 0.470574 -0.150673 -0.057056 0.045665 0.020539 -0.041179 0.346635 -0.243903 -0.303672 -1.747939 -0.475973 -0.403753 1.519532 -1.414822 0.551337 -0.778884 0.173301 0.203063 0.171776 0.200609 0.154104 0.141624 0.171578 0.152036 0.148083 0.161083 0.181703 -0.00000 -101.58224 -101.58177 -101.57690 -88.81586 -77.21721 -19.19136 -19.16779 -19.16712 -14.35892 -10.31786 -10.30635 -10.27792 -10.27543 -10.24596 -10.24017 -10.23891 -10.17266 -10.17079 -9.49665 -9.49619 -9.49172 -7.90387 -7.26164 -7.26115 -7.25647 -7.25133 -7.25091 -7.25088 -7.25038 -7.24666 -7.24581 -6.69707 -5.86836 -5.86046 -5.86027 -4.85982 -4.85870 -4.85726 -1.12896 -1.08175 -1.05306 -1.00710 -0.91516 -0.90984 -0.87537 -0.81522 -0.80171 -0.77015 -0.76560 -0.73914 -0.69092 -0.66718 -0.65855 -0.63713 -0.61767 -0.56929 -0.56046 -0.53708 -0.52011 -0.50214 -0.49696 -0.48629 -0.48347 -0.46642 -0.46008 -0.45293 -0.44218 -0.43523 -0.42715 -0.41662 -0.40163 -0.39543 -0.39464 -0.38928 -0.38543 -0.37258 -0.36159 -0.35616 -0.35057 -0.34710 -0.34133 -0.33713 -0.33441 -0.32412 -0.31602 -0.30744 -0.26806 -0.25604 -0.25207 -0.07393 -0.05343 -0.02801 -0.00839 -0.00514 0.00548 0.00975 0.01542 0.01899 0.02422 0.02720 0.02960 0.03152 0.03445 0.03856 0.04318 0.05276 0.05371 0.05859 0.06079 0.06502 0.06685 0.07213 0.07329 0.07561 0.07805 0.08476 0.08629 0.09275 0.09571 0.09732 0.10029 0.10360 0.10715 0.10807 0.11485 0.11558 0.11838 0.12191 0.12508 0.12834 0.13666 0.13786 0.14106 0.14217 0.14703 0.15070 0.15742 0.15828 0.16435 0.16564 0.16724 0.17445 0.17876 0.18569 0.18777 0.19053 0.19452 0.19892 0.20067 0.20309 0.20447 0.21102 0.21472 0.21935 0.22073 0.22517 0.22965 0.23105 0.23789 0.24097 0.24159 0.24899 0.25505 0.25876 0.26038 0.26394 0.26615 0.27153 0.27438 0.27982 0.28436 0.29142 0.29565 0.29685 0.30032 0.30712 0.31462 0.31803 0.32148 0.32409 0.33113 0.33584 0.34115 0.34899 0.35035 0.35836 0.36583 0.36776 0.37790 0.38170 0.39379 0.40053 0.40705 0.41884 0.42723 0.43174 0.43551 0.44039 0.44373 0.44673 0.45637 0.45784 0.46521 0.47021 0.47340 0.47559 0.48724 0.49313 0.50552 0.51651 0.52894 0.53247 0.54635 0.54822 0.55452 0.55649 0.56577 0.57732 0.58799 0.59235 0.59821 0.60717 0.60935 0.61626 0.61922 0.63037 0.63288 0.64005 0.64474 0.65556 0.66398 0.66965 0.67659 0.68310 0.69120 0.70179 0.71016 0.71426 0.72257 0.73482 0.73778 0.74715 0.77795 0.78648 0.79444 0.80276 0.80973 0.82144 0.82739 0.83561 0.83848 0.84025 0.84132 0.84750 0.85304 0.86212 0.86916 0.87219 0.88204 0.88807 0.89816 0.90719 0.90737 0.91072 0.92286 0.93510 0.93553 0.94236 0.95361 0.95528 0.96309 0.97064 0.97946 0.98609 0.99397 1.00417 1.01388 1.01807 1.04403 1.05987 1.06753 1.08173 1.09260 1.10690 1.11495 1.11937 1.13738 1.14322 1.16980 1.18040 1.19618 1.19919 1.21702 1.23044 1.23934 1.24917 1.25714 1.25935 1.26449 1.28915 1.29175 1.30513 1.31883 1.32349 1.34577 1.35305 1.37727 1.38105 1.41056 1.44815 1.45541 1.47381 1.48984 1.50503 1.53227 1.53702 1.54404 1.54951 1.55661 1.55885 1.57168 1.58619 1.59232 1.59389 1.60938 1.61734 1.63740 1.64243 1.65964 1.66220 1.68036 1.69120 1.71264 1.73381 1.74034 1.74809 1.75373 1.75596 1.76288 1.78124 1.78749 1.80132 1.81814 1.84293 1.84339 1.85269 1.85357 1.86807 1.87450 1.89720 1.91025 1.93660 1.96634 1.99677 2.00996 2.01427 2.02011 2.02513 2.04437 2.06925 2.08554 2.10261 2.11888 2.13372 2.15911 2.18388 2.20507 2.22471 2.25058 2.26910 2.27913 2.28670 2.29684 2.30475 2.31737 2.33568 2.34494 2.38795 2.43054 2.45427 2.46439 2.47382 2.48310 2.48349 2.49256 2.50505 2.51259 2.52014 2.55782 2.56727 2.57390 2.57567 2.58619 2.60013 2.61535 2.62337 2.64092 2.65671 2.66278 2.66658 2.67427 2.69770 2.72208 2.74088 2.74606 2.76029 2.76783 2.78527 2.80002 2.83049 2.83810 2.85682 2.86064 2.87404 2.88744 2.89237 2.90152 2.95784 2.98406 2.99511 3.01416 3.03802 3.08088 3.09149 3.10733 3.14586 3.15129 3.17745 3.23272 3.25793 3.28766 3.31886 3.33343 3.41655 3.43385 3.45497 3.53563 3.64916 3.77845 3.79803 3.80522 3.80855 3.81474 3.81839 3.82620 3.94622 3.95672 3.97491 4.00684 4.06221 4.21208 4.21968 4.33899 4.47728 5.01956 5.06340 5.07378 5.10480 5.12443 5.18002 5.22811 5.41790 5.51742 5.69667 7.22863 8.00972 9.76095 9.78985 9.80996 13.94750 14.00182 14.04624 17.37027 17.40927 17.50208 23.49941 23.79871 23.84069 23.84891 23.91148 23.93509 23.96364 23.98310 24.04772 25.78434 25.84148 25.88706 26.08806 26.13199 26.27987 26.56589 26.68848 26.75515 35.65557 49.89880 49.91012 49.93991 163.34700 189.21251 215.75345 215.78558 215.80872 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 24 25 26 27 28 29 Cl Cl Cl S P O O O N C C C C C C C C C H H H H H H H H H H H 0.354700 0.484860 0.454254 -0.143733 0.030133 0.039013 0.003221 -0.040787 0.369068 -0.194725 -0.321190 -1.693729 -0.524434 -0.417954 1.346342 -1.442200 0.607368 -0.796500 0.178443 0.200660 0.178574 0.202106 0.155815 0.143106 0.175039 0.153393 0.151145 0.162290 0.185723 -0.00000 1.49608020e-02 -4.50098618e-01 -4.97816461e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0380 -1.1440 -1.2653 1.7063 -134.7218 -130.8683 -147.5674 2.0203 0.2494 -2.3853 2.9973 6.8509 -9.8482 2.0203 0.2494 -2.3853 -48.9194 21.7120 -13.3389 -5.3373 -43.5985 -2.8218 9.9872 -1.3807 -9.3301 2.5385 -6127.3862 -2703.0714 -759.6825 108.7360 32.1825 8.1220 -6.8279 39.7702 2.5016 -1458.5050 -1229.8999 -610.9564 2.8572 22.9646 15.8625 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2750.5521136 3.13E-9 8.483E-6 0.6238801,-5.6262535,5.0023734,-2.7744346,-1.4365739,-3.0659773 C01 [X(C9H11Cl3N1O3P1S1)] 0.0224709 0.4734149 0.4754022 -0.000000506 0.000000269 -0.000008730 0.000005677 -0.000001245 0.000004809 0.000002211 -0.000000779 0.000009198 -0.000008612 -0.000019987 -0.000003188 0.000018406 0.000041609 0.000005834 -0.000002949 0.000011015 -0.000028174 -0.000006736 -0.000014357 0.000016914 0.000010807 -0.000010505 0.000008464 -0.000005909 0.000003848 0.000006440 -0.000005597 -0.000018280 0.000018741 -0.000003955 0.000004946 -0.000007382 -0.000009047 0.000002108 -0.000008413 -0.000002962 0.000003931 -0.000000962 0.000001232 -0.000006958 0.000000948 0.000010516 -0.000000881 0.000003542 -0.000010152 0.000004016 0.000003187 -0.000001375 0.000000701 -0.000004732 0.000000570 0.000000926 -0.000013765 -0.000000386 -0.000001395 -0.000001833 0.000002130 0.000000833 -0.000000451 0.000000779 0.000002294 0.000001204 0.000004253 -0.000001227 -0.000001504 -0.000001514 -0.000002154 0.000001630 0.000000950 -0.000001739 -0.000000956 -0.000000576 0.000000112 0.000002582 -0.000000751 0.000000074 -0.000002016 -0.000000579 0.000002174 0.000001035 0.000001824 0.000000834 -0.000001952 0.000002249 -0.000000185 -0.000000467 339.4989609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;1;2;3;9;6;7;8;5;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3573,.8432,3.0759;-4.1372,1.9177,-1.4597;-1.5614,.8201,-3.1352;1.0588,-2.723,-.1636;1.8211,-1.0304,.3737;2.9258,-1.008,1.5184;2.5406,-.1135,-.7037;.7153,-.0154,1.1246;-.4933,.428,-.7844;2.7111,-1.701,2.7866;2.3343,-.2223,-2.1479;-.4161,.4183,.5351;3.6013,-2.9249,2.8509;2.3522,1.1785,-2.7175;-1.4744,.8675,1.3396;-2.6189,1.3321,.7123;-2.6922,1.335,-.6807;-1.5836,.8616,-1.3885;2.9595,-.9683,3.5554;1.6557,-1.9661,2.8852;3.1486,-.8382,-2.5347;1.3849,-.7217,-2.3385;4.6482,-2.6436,2.7187;3.4914,-3.4107,3.8249;3.3256,-3.6371,2.0712;3.2921,1.683,-2.4842;2.2405,1.1314,-3.8043;1.5246,1.761,-2.3101;-3.4556,1.6864,1.2992; Gaussian 16 GINC-BELVIS27 VALENTIN Optimization Chlorpyrifos/ CONF8 gas EM64L-G16RevC.01 81 C1[X(C9H11Cl3NO3PS)] 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 0 0 0 0 0 0 339.4989609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;1;2;3;9;6;7;8;5;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3573,.8432,3.0759;-4.1372,1.9177,-1.4597;-1.5614,.8201,-3.1352;1.0588,-2.723,-.1636;1.8211,-1.0304,.3737;2.9258,-1.008,1.5184;2.5406,-.1135,-.7037;.7153,-.0154,1.1246;-.4933,.4279,-.7844;2.7111,-1.701,2.7866;2.3343,-.2223,-2.1479;-.4161,.4183,.5351;3.6013,-2.9249,2.8509;2.3522,1.1785,-2.7175;-1.4744,.8675,1.3396;-2.6189,1.3321,.7123;-2.6922,1.335,-.6807;-1.5836,.8616,-1.3885;2.9595,-.9683,3.5554;1.6557,-1.9661,2.8852;3.1486,-.8382,-2.5347;1.3849,-.7217,-2.3385;4.6482,-2.6436,2.7187;3.4914,-3.4107,3.8249;3.3256,-3.6371,2.0712;3.2921,1.683,-2.4842;2.2405,1.1314,-3.8043;1.5246,1.761,-2.3101;-3.4556,1.6864,1.2992; Optimization Chlorpyrifos/ CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 35 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/Chlorpyrifos/gaussian/gas/CONF8/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 R24 R25 R26 R27 R28 R29 1 2 3 4 5 5 5 6 7 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 16 16 17 15 17 18 5 6 7 8 10 11 12 12 18 13 19 20 14 21 22 15 23 24 25 26 27 28 16 17 29 18 1.7404 1.7419 1.7474 1.9326 1.5909 1.5872 1.6784 1.4611 1.4629 1.3475 1.3218 1.3198 1.5148 1.0907 1.0926 1.5122 1.0918 1.0895 1.4032 1.0921 1.094 1.0914 1.092 1.0936 1.0909 1.3854 1.3949 1.0817 1.3978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 4 4 6 6 7 5 5 5 12 6 6 6 13 13 19 7 7 7 14 14 21 8 8 9 10 10 10 23 23 24 11 11 11 26 26 27 1 1 12 15 15 17 2 2 16 3 3 9 5 5 5 5 5 5 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 7 8 7 8 8 10 11 12 18 13 19 20 19 20 20 14 21 22 21 22 22 9 15 15 23 24 25 24 25 25 26 27 28 27 28 28 12 16 16 17 29 29 16 18 18 9 17 17 119.0958 119.7395 113.2121 99.5284 97.3 104.6555 121.0541 124.2815 123.5119 120.4996 109.4942 105.051 109.592 112.2778 111.5822 108.6214 107.5358 106.6494 109.2471 112.3522 111.6568 109.2246 119.2167 119.0412 121.7346 110.4945 109.7273 110.3927 108.5685 108.8929 108.7191 110.9592 109.465 110.1772 108.6668 109.059 108.461 121.1178 120.7969 118.0854 119.7542 120.2087 120.0361 119.3951 123.0065 117.5984 116.0515 121.6218 122.3258 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 4 7 8 4 6 8 4 6 7 5 5 5 5 5 5 5 5 18 18 12 12 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 9 9 1 1 12 12 15 15 29 29 2 2 16 16 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 12 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 10 11 11 11 12 12 12 13 19 20 14 21 22 9 15 8 15 3 17 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 16 1 16 17 29 17 29 2 18 2 18 3 9 3 9 -49.8288 178.1776 71.9088 19.898 151.4855 -108.3154 -59.5272 174.432 72.5438 108.413 -130.8145 -14.2832 142.6625 -96.6216 21.3118 -22.3084 158.6674 -179.2349 -0.238 -179.8747 0.4805 56.6873 176.3691 -63.8264 -59.5902 60.0916 179.896 178.1917 -62.1265 57.678 57.8097 177.7368 -63.0743 -59.2437 60.6834 179.8723 177.6402 -62.4327 56.7562 -1.1829 178.8297 179.8185 -0.1689 -179.6531 0.0073 0.3344 179.9948 179.8569 -0.1136 0.1959 -179.7746 0.1045 179.7297 -179.9262 -0.3009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00145 0.00169 0.00270 0.00283 0.00369 0.00493 0.01192 0.01348 0.01792 0.02189 0.02509 0.02689 0.02887 0.03220 0.04232 0.04328 0.04377 0.04438 0.04465 0.04546 0.04580 0.04751 0.06182 0.06457 0.09474 0.09477 0.10987 0.11592 0.12051 0.12408 0.12454 0.12520 0.12534 0.13265 0.13358 0.13787 0.14628 0.15314 0.15445 0.16512 0.16690 0.16754 0.17226 0.18227 0.19253 0.19674 0.19984 0.21252 0.22043 0.23404 0.24138 0.24482 0.25176 0.26651 0.28480 0.28635 0.29183 0.29857 0.31351 0.31888 0.32672 0.33248 0.33521 0.33539 0.33580 0.33718 0.33823 0.34375 0.34499 0.34953 0.35072 0.36044 0.36416 0.39826 0.41632 0.44458 0.44742 0.47439 0.50173 0.52976 0.58652 Angle between quadratic step and forces= 72.18 degrees. 1 2 0.00052119 0.00000014 0.00000010 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 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.28894 3.29176 3.30203 3.65200 3.00639 2.99932 3.17172 2.76106 2.76447 2.54637 2.49783 2.49406 2.86250 2.06114 2.06472 2.85771 2.06320 2.05893 2.65172 2.06371 2.06729 2.06245 2.06355 2.06654 2.06159 2.61802 2.63607 2.04406 2.64147 2.07861 2.08985 1.97592 1.73710 1.69820 1.82658 2.11279 2.16912 2.15569 2.10311 1.91103 1.83349 1.91274 1.95962 1.94748 1.89580 1.87685 1.86138 1.90672 1.96092 1.94878 1.90633 2.08072 2.07766 2.12467 1.92849 1.91510 1.92672 1.89488 1.90054 1.89751 1.93660 1.91052 1.92295 1.89659 1.90344 1.89300 2.11390 2.10830 2.06098 2.09011 2.09804 2.09503 2.08384 2.14687 2.05248 2.02548 2.12270 2.13499 -0.86968 3.10979 1.25504 0.34729 2.64392 -1.89046 -1.03895 3.04441 1.26613 1.89216 -2.28314 -0.24929 2.48993 -1.68637 0.37196 -0.38936 2.76927 -3.12824 -0.00415 -3.13941 0.00839 0.98938 3.07822 -1.11398 -1.04005 1.04880 3.13978 3.11003 -1.08431 1.00667 1.00897 3.10209 -1.10085 -1.03400 1.05913 3.13936 3.10041 -1.08966 0.99058 -0.02065 3.12117 3.13843 -0.00295 -3.13554 0.00013 0.00584 3.14150 3.13909 -0.00198 0.00342 -3.13766 0.00182 3.13688 -3.14030 -0.00525 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -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 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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3.13909 -0.00199 0.00341 -3.13768 0.00183 3.13689 -3.14030 -0.00523 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001951 0.000521 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.115908e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 815 520 89 89 2138.1999404119 29 29 29 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 -0.0360253418 0.000000 5.427154 0.000000 6.214539 3.262961 0.000000 5.389827 7.086169 5.314971 0.000000 4.573332 6.895951 5.213249 1.932553 0.000000 4.919171 8.204511 6.718042 3.042345 1.590913 0.000000 5.513166 7.020693 4.859006 3.049093 1.587170 2.426126 0.000000 2.973334 5.827687 4.901754 3.018050 1.678401 2.454914 2.585365 0.000000 3.977618 3.994164 2.611658 3.566888 2.970612 4.365177 3.082882 2.302518 0.000000 4.807189 8.833181 7.725138 3.532475 2.657806 1.461090 3.838169 3.096261 5.249074 0.000000 6.484737 6.850767 4.151798 3.437738 2.697184 3.795878 1.462897 3.656940 3.205777 5.165076 0.000000 2.742705 4.480366 3.865753 3.539925 2.670214 3.764232 3.249556 1.347480 1.321794 4.397757 3.895307 0.000000 6.231993 10.095361 8.747092 3.948734 3.590924 2.430322 4.654490 4.446854 6.420504 1.514771 5.822160 5.716613 0.000000 6.887411 6.651324 3.952056 4.839087 3.836210 4.801265 2.400007 4.343533 3.520885 6.222163 1.512236 4.338257 7.028870 0.000000 1.740432 4.003678 4.475921 4.644151 3.923726 4.786558 4.610631 2.370761 2.380623 5.119514 5.277931 1.403229 6.513763 5.585656 0.000000 2.723503 2.713948 4.022906 5.544023 5.040851 6.072038 5.542168 3.619772 2.752451 6.473923 5.927147 2.391406 7.834984 6.041425 1.385398 0.000000 4.016999 1.741927 2.751060 5.550174 5.203563 6.472042 5.429628 4.085799 2.380903 7.101787 5.462890 2.738447 8.380179 5.442280 2.404867 1.394947 0.000000 4.470195 2.764215 1.747357 4.618679 4.275230 5.681571 4.292934 3.517089 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4.928237 2.669525 3.950612 2.859419 6.274493 2.148281 3.696480 7.273639 1.090947 4.807549 5.146582 4.540625 3.364397 6.626513 6.395225 3.073010 2.486771 7.378733 8.261508 7.181818 1.777808 1.772457 0.000000 2.875833 2.851240 4.899242 6.477802 6.006783 6.930354 6.573106 4.508088 3.834120 7.191313 7.003445 3.380888 8.571566 7.079679 2.144138 1.081671 2.150910 3.377585 7.300015 6.479304 8.042837 6.516308 9.297068 8.978907 8.655628 7.736025 7.668067 6.150978 0.000000 C9H11Cl3NO3PS 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 0 0 0 0 0 0 339.4989609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;1;2;3;9;6;7;8;5;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2949,-3.4375,-.5993;4.7891,-.5505,.3606;2.9013,2.1101,.4259;-1.999,.7228,1.9463;-2.0257,.4523,.033;-3.342,-.1257,-.6483;-1.7416,1.6744,-.9391;-.9742,-.7513,-.4797;.9438,.4483,-.0506;-3.9966,-1.3235,-.1274;-1.0581,2.9042,-.5385;.3565,-.7153,-.2706;-5.2972,-.9366,.546;-.194,3.3439,-1.6991;1.0854,-1.9136,-.313;2.4558,-1.8506,-.1198;3.0659,-.6184,.1152;2.2477,.5146,.1422;-4.1555,-1.9609,-.9981;-3.324,-1.8377,.5632;-1.8367,3.6319,-.3015;-.4642,2.7106,.3542;-5.9423,-.3965,-.1502;-5.8218,-1.8363,.8805;-5.1027,-.302,1.4124;-.7949,3.4946,-2.5984;.3021,4.2855,-1.4478;.5714,2.594,-1.9037;3.0511,-2.7534,-.1454; 0.3792880 0.1818595 0.1383962 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= 502 RedAO= T EigKep= 1.38D-06 NBF= 502 NBsUse= 502 1.00D-06 EigRej= -1.00D+00 NBFU= 502 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= 510 510 510 510 510 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2750.55211358843 -2750.55211358846 -0.000000000030 -2750.55211359 2 2.743751026468e+03 -1.078805687258e+04 3.155589817455e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886886299 LenY= 1886615379 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= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8944 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 87 IRICut= 217 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.01% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.08D-14 1.11D-09 XBig12= 2.33D+02 5.15D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.08D-14 1.11D-09 XBig12= 5.95D+01 1.70D+00. 87 vectors produced by pass 2 Test12= 4.08D-14 1.11D-09 XBig12= 5.99D-01 7.25D-02. 87 vectors produced by pass 3 Test12= 4.08D-14 1.11D-09 XBig12= 3.75D-03 5.21D-03. 87 vectors produced by pass 4 Test12= 4.08D-14 1.11D-09 XBig12= 2.70D-05 5.78D-04. 83 vectors produced by pass 5 Test12= 4.08D-14 1.11D-09 XBig12= 6.86D-08 2.37D-05. 43 vectors produced by pass 6 Test12= 4.08D-14 1.11D-09 XBig12= 8.09D-11 6.10D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.11D-09 XBig12= 1.05D-13 3.33D-08. 2 vectors produced by pass 8 Test12= 4.08D-14 1.11D-09 XBig12= 1.54D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 566 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.386 16.131 220.693 2.222 7.309 150.347 338.820 27.952 331.723 17.121 21.611 250.210 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT37535.600S 2023-03-27T02:09:43.000 -101.58224 -101.58177 -101.57690 -88.81586 -77.21721 -19.19136 -19.16779 -19.16712 -14.35892 -10.31786 -10.30635 -10.27792 -10.27543 -10.24596 -10.24017 -10.23891 -10.17266 -10.17079 -9.49665 -9.49619 -9.49172 -7.90387 -7.26164 -7.26115 -7.25647 -7.25133 -7.25091 -7.25088 -7.25038 -7.24666 -7.24581 -6.69707 -5.86836 -5.86046 -5.86027 -4.85982 -4.85870 -4.85726 -1.12896 -1.08175 -1.05306 -1.00710 -0.91516 -0.90984 -0.87537 -0.81522 -0.80171 -0.77015 -0.76560 -0.73914 -0.69092 -0.66718 -0.65855 -0.63713 -0.61767 -0.56929 -0.56046 -0.53708 -0.52011 -0.50214 -0.49696 -0.48629 -0.48347 -0.46642 -0.46008 -0.45293 -0.44218 -0.43523 -0.42715 -0.41662 -0.40163 -0.39543 -0.39464 -0.38928 -0.38543 -0.37258 -0.36159 -0.35616 -0.35057 -0.34710 -0.34133 -0.33713 -0.33441 -0.32412 -0.31602 -0.30744 -0.26806 -0.25604 -0.25207 -0.07393 -0.05343 -0.02801 -0.00839 -0.00514 0.00548 0.00975 0.01542 0.01899 0.02422 0.02720 0.02960 0.03152 0.03445 0.03856 0.04318 0.05276 0.05371 0.05859 0.06079 0.06502 0.06685 0.07213 0.07329 0.07561 0.07805 0.08476 0.08629 0.09275 0.09571 0.09732 0.10029 0.10360 0.10715 0.10807 0.11485 0.11558 0.11838 0.12191 0.12508 0.12834 0.13666 0.13786 0.14106 0.14217 0.14703 0.15070 0.15742 0.15828 0.16435 0.16564 0.16724 0.17445 0.17876 0.18569 0.18777 0.19053 0.19452 0.19892 0.20067 0.20309 0.20447 0.21102 0.21472 0.21935 0.22073 0.22517 0.22965 0.23105 0.23789 0.24097 0.24159 0.24899 0.25505 0.25876 0.26038 0.26394 0.26615 0.27153 0.27438 0.27982 0.28436 0.29142 0.29565 0.29685 0.30032 0.30712 0.31462 0.31803 0.32148 0.32409 0.33113 0.33584 0.34115 0.34899 0.35035 0.35836 0.36583 0.36776 0.37790 0.38170 0.39379 0.40053 0.40705 0.41884 0.42723 0.43174 0.43551 0.44039 0.44373 0.44673 0.45637 0.45784 0.46521 0.47021 0.47340 0.47559 0.48724 0.49313 0.50552 0.51651 0.52894 0.53247 0.54635 0.54822 0.55452 0.55649 0.56577 0.57732 0.58799 0.59235 0.59821 0.60717 0.60935 0.61626 0.61922 0.63037 0.63288 0.64005 0.64474 0.65556 0.66398 0.66965 0.67659 0.68310 0.69120 0.70179 0.71016 0.71426 0.72257 0.73482 0.73778 0.74715 0.77795 0.78648 0.79444 0.80276 0.80973 0.82144 0.82739 0.83561 0.83848 0.84025 0.84132 0.84750 0.85304 0.86212 0.86916 0.87219 0.88204 0.88807 0.89816 0.90719 0.90737 0.91072 0.92286 0.93510 0.93553 0.94236 0.95361 0.95528 0.96309 0.97064 0.97946 0.98609 0.99397 1.00417 1.01388 1.01807 1.04403 1.05987 1.06753 1.08173 1.09260 1.10690 1.11495 1.11937 1.13738 1.14322 1.16980 1.18040 1.19618 1.19919 1.21702 1.23044 1.23934 1.24917 1.25714 1.25935 1.26449 1.28915 1.29175 1.30513 1.31883 1.32349 1.34577 1.35305 1.37727 1.38105 1.41056 1.44815 1.45541 1.47381 1.48984 1.50503 1.53227 1.53702 1.54404 1.54951 1.55661 1.55885 1.57168 1.58619 1.59232 1.59389 1.60938 1.61734 1.63740 1.64243 1.65964 1.66220 1.68036 1.69120 1.71264 1.73381 1.74034 1.74809 1.75373 1.75596 1.76288 1.78124 1.78749 1.80132 1.81814 1.84293 1.84339 1.85269 1.85357 1.86807 1.87450 1.89720 1.91025 1.93660 1.96634 1.99677 2.00996 2.01427 2.02011 2.02513 2.04437 2.06925 2.08554 2.10261 2.11888 2.13372 2.15911 2.18388 2.20507 2.22471 2.25058 2.26910 2.27913 2.28670 2.29684 2.30475 2.31737 2.33568 2.34494 2.38795 2.43054 2.45427 2.46439 2.47382 2.48310 2.48349 2.49256 2.50505 2.51259 2.52014 2.55782 2.56727 2.57390 2.57567 2.58619 2.60013 2.61535 2.62337 2.64092 2.65671 2.66278 2.66658 2.67427 2.69770 2.72208 2.74088 2.74606 2.76029 2.76783 2.78527 2.80002 2.83049 2.83810 2.85682 2.86064 2.87404 2.88744 2.89237 2.90152 2.95784 2.98406 2.99511 3.01416 3.03802 3.08088 3.09149 3.10733 3.14586 3.15129 3.17745 3.23272 3.25793 3.28766 3.31886 3.33343 3.41655 3.43385 3.45497 3.53563 3.64916 3.77845 3.79803 3.80522 3.80855 3.81474 3.81839 3.82620 3.94622 3.95672 3.97491 4.00684 4.06221 4.21208 4.21968 4.33899 4.47728 5.01956 5.06340 5.07378 5.10480 5.12443 5.18002 5.22811 5.41790 5.51742 5.69667 7.22863 8.00972 9.76095 9.78985 9.80996 13.94750 14.00182 14.04624 17.37027 17.40927 17.50208 23.49941 23.79871 23.84069 23.84891 23.91148 23.93509 23.96364 23.98310 24.04772 25.78434 25.84148 25.88706 26.08806 26.13199 26.27987 26.56589 26.68848 26.75515 35.65557 49.89880 49.91012 49.93991 163.34700 189.21251 215.75345 215.78558 215.80872 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 24 25 26 27 28 29 Cl Cl Cl S P O O O N C C C C C C C C C H H H H H H H H H H H 0.354700 0.484860 0.454254 -0.143733 0.030133 0.039013 0.003221 -0.040787 0.369068 -0.194725 -0.321190 -1.693729 -0.524434 -0.417954 1.346342 -1.442200 0.607368 -0.796500 0.178443 0.200660 0.178574 0.202106 0.155815 0.143106 0.175039 0.153393 0.151145 0.162290 0.185723 -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 17 18 Cl Cl Cl S P O O O N C C C C C C C C C 0.354700 0.484860 0.454254 -0.143733 0.030133 0.039013 0.003221 -0.040787 0.369068 0.184378 0.059490 -1.693729 -0.050474 0.048874 1.346342 -1.256476 0.607368 -0.796500 -0.00000 1.49607410e-02 -4.50098667e-01 -4.97816515e-01 2.52385861e+02 1.61310482e+01 2.20692617e+02 2.22154829e+00 7.30855534e+00 1.50346605e+02 -3.2525 -0.0036 -0.0035 -0.0025 1.5791 3.4104 19.7559 25.2303 36.8334 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7444 25.2293 36.8300 42.3457 54.0256 67.8071 72.6769 94.1238 132.4121 146.1514 160.2828 172.9028 196.3258 201.4469 226.9342 244.9042 252.7175 258.4813 303.6639 321.1242 339.2224 355.7670 382.3922 395.8805 423.0699 446.0989 467.6558 471.9013 519.8203 562.1437 625.7198 654.0483 680.7809 725.1672 748.8216 781.0361 810.0548 817.1671 821.1557 836.6546 917.2592 959.2032 967.0018 981.7210 1025.0431 1063.5959 1094.9763 1116.1435 1120.2234 1179.2682 1185.7993 1189.2136 1280.1439 1303.1234 1316.0537 1320.3805 1368.5994 1396.9612 1399.4854 1425.5295 1427.9092 1445.5592 1480.5936 1482.3876 1499.0069 1499.7708 1514.2595 1514.9532 1570.9028 1601.3689 3033.2221 3036.7286 3054.1298 3061.7441 3098.5405 3101.9096 3102.3503 3113.6617 3124.7917 3132.1151 3212.2631 6.1546 4.8708 5.4844 3.1461 3.7864 17.1175 10.0306 2.4907 2.3649 7.9483 11.8499 3.3568 10.4285 9.0672 4.9845 4.5047 1.5351 1.4641 6.4141 3.6456 23.7627 4.3679 10.0166 10.8361 7.7605 4.6227 5.3080 6.5076 12.2271 8.2330 10.0668 11.2414 10.2705 10.8860 9.2206 3.9134 1.3713 1.8992 2.5957 2.5364 1.3754 5.3824 3.7972 3.0033 4.4245 6.5204 9.1810 1.9964 2.0459 1.5786 1.6470 1.9624 11.1060 4.0670 1.0959 1.1022 8.6331 1.2081 1.2158 1.2863 1.2999 4.5272 1.0389 1.0383 1.0521 1.0492 1.0812 1.0829 10.4806 7.9362 1.0356 1.0355 1.0604 1.0614 1.1049 1.1028 1.1008 1.0996 1.1060 1.1072 1.0930 0.0014 0.0018 0.0044 0.0033 0.0065 0.0464 0.0312 0.0130 0.0244 0.1000 0.1794 0.0591 0.2368 0.2168 0.1512 0.1592 0.0578 0.0576 0.3485 0.2215 1.6111 0.3257 0.8630 1.0006 0.8184 0.5420 0.6840 0.8538 1.9466 1.5329 2.3222 2.8333 2.8045 3.3728 3.0462 1.4065 0.5302 0.7472 1.0312 1.0460 0.6818 2.9177 2.0920 1.7054 2.7391 4.3459 6.4856 1.4654 1.5127 1.2935 1.3645 1.6352 10.7233 4.0691 1.1183 1.1322 9.5273 1.3890 1.4030 1.5400 1.5616 5.5738 1.3418 1.3442 1.3929 1.3905 1.4606 1.4643 15.2383 11.9907 5.6137 5.6262 5.8276 5.8625 6.2499 6.2518 6.2421 6.2812 6.3630 6.3999 6.6449 0.1660 0.0777 1.3649 0.2497 0.4849 0.2027 0.2147 1.3785 4.1955 1.0332 0.3580 7.1968 0.0859 1.6631 0.9800 0.5683 1.2252 0.3696 2.1612 4.1582 0.3774 4.6865 39.6698 3.3208 9.2270 10.7309 3.9531 4.1282 23.7496 12.1023 62.8408 8.3191 48.6118 86.1107 29.0920 8.2055 78.5881 108.0764 213.3226 128.9798 13.7368 157.3193 43.7361 159.5795 514.9837 116.5919 150.6544 10.5523 4.0391 20.3604 49.9857 54.3806 43.8099 98.5341 2.9229 6.0041 79.0526 2.2965 4.0987 25.5150 10.5706 565.3527 5.7379 6.8511 8.7633 0.4648 12.4940 6.2981 80.3406 45.0181 18.3271 14.7595 16.1300 20.7979 7.2498 12.6140 17.1724 9.9977 26.0186 28.4503 1.4648 0.08 -0.02 -0.11 0.02 0.06 -0.11 -0.06 -0.00 0.15 -0.06 0.10 0.01 0.00 -0.02 0.03 0.01 -0.04 0.03 0.06 -0.10 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6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Chlorpyrifos/ CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 35 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 815 520 89 89 2138.1999404119 29 29 29 1.00e+00 60 F 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1.081671 2.150910 3.377585 7.300015 6.479304 8.042837 6.516308 9.297068 8.978907 8.655628 7.736025 7.668067 6.150978 0.000000 C9H11Cl3NO3PS 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 0 0 0 0 0 0 339.4989609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;1;2;3;9;6;7;8;5;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2949,-3.4375,-.5993;4.7891,-.5505,.3606;2.9013,2.1101,.4259;-1.999,.7228,1.9463;-2.0257,.4523,.033;-3.342,-.1257,-.6483;-1.7416,1.6744,-.9391;-.9742,-.7513,-.4797;.9438,.4483,-.0506;-3.9966,-1.3235,-.1274;-1.0581,2.9042,-.5385;.3565,-.7153,-.2706;-5.2972,-.9366,.546;-.194,3.3439,-1.6991;1.0854,-1.9136,-.313;2.4558,-1.8506,-.1198;3.0659,-.6184,.1152;2.2477,.5146,.1422;-4.1555,-1.9609,-.9981;-3.324,-1.8377,.5632;-1.8367,3.6319,-.3015;-.4642,2.7106,.3542;-5.9423,-.3965,-.1502;-5.8218,-1.8363,.8805;-5.1027,-.302,1.4124;-.7949,3.4946,-2.5984;.3021,4.2855,-1.4478;.5714,2.594,-1.9037;3.0511,-2.7534,-.1454; 0.3792880 0.1818595 0.1383962 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= 502 RedAO= T EigKep= 1.38D-06 NBF= 502 NBsUse= 502 1.00D-06 EigRej= -1.00D+00 NBFU= 502 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= 510 510 510 510 510 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2750.55211358849 -2750.55211358840 0.000000000086 -2750.55211359 2 2.743751026476e+03 -1.078805687242e+04 3.155589817290e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886886299 LenY= 1886615379 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. PT581.400S 2023-03-27T02:11:33.000 -101.58224 -101.58177 -101.57690 -88.81586 -77.21721 -19.19136 -19.16779 -19.16712 -14.35892 -10.31786 -10.30635 -10.27792 -10.27543 -10.24596 -10.24017 -10.23891 -10.17266 -10.17079 -9.49665 -9.49619 -9.49172 -7.90387 -7.26164 -7.26115 -7.25647 -7.25133 -7.25091 -7.25088 -7.25038 -7.24666 -7.24581 -6.69707 -5.86836 -5.86046 -5.86027 -4.85982 -4.85870 -4.85726 -1.12896 -1.08175 -1.05306 -1.00710 -0.91516 -0.90984 -0.87537 -0.81522 -0.80171 -0.77015 -0.76560 -0.73914 -0.69092 -0.66718 -0.65855 -0.63713 -0.61767 -0.56929 -0.56046 -0.53708 -0.52011 -0.50214 -0.49696 -0.48629 -0.48347 -0.46642 -0.46008 -0.45293 -0.44218 -0.43523 -0.42715 -0.41662 -0.40163 -0.39543 -0.39464 -0.38928 -0.38543 -0.37258 -0.36159 -0.35616 -0.35057 -0.34710 -0.34133 -0.33713 -0.33441 -0.32412 -0.31602 -0.30744 -0.26806 -0.25604 -0.25207 -0.07393 -0.05343 -0.02801 -0.00839 -0.00514 0.00548 0.00975 0.01542 0.01899 0.02422 0.02720 0.02960 0.03152 0.03445 0.03856 0.04318 0.05276 0.05371 0.05859 0.06079 0.06502 0.06685 0.07213 0.07329 0.07561 0.07805 0.08476 0.08629 0.09275 0.09571 0.09732 0.10029 0.10360 0.10715 0.10807 0.11485 0.11558 0.11838 0.12191 0.12508 0.12834 0.13666 0.13786 0.14106 0.14217 0.14703 0.15070 0.15742 0.15828 0.16435 0.16564 0.16724 0.17445 0.17876 0.18569 0.18777 0.19053 0.19452 0.19892 0.20067 0.20309 0.20447 0.21102 0.21472 0.21935 0.22073 0.22517 0.22965 0.23105 0.23789 0.24097 0.24159 0.24899 0.25505 0.25876 0.26038 0.26394 0.26615 0.27153 0.27438 0.27982 0.28436 0.29142 0.29565 0.29685 0.30032 0.30712 0.31462 0.31803 0.32148 0.32409 0.33113 0.33584 0.34115 0.34899 0.35035 0.35836 0.36583 0.36776 0.37790 0.38170 0.39379 0.40053 0.40705 0.41884 0.42723 0.43174 0.43551 0.44039 0.44373 0.44673 0.45637 0.45784 0.46521 0.47021 0.47340 0.47559 0.48724 0.49313 0.50552 0.51651 0.52894 0.53247 0.54635 0.54822 0.55452 0.55649 0.56577 0.57732 0.58799 0.59235 0.59821 0.60717 0.60935 0.61626 0.61922 0.63037 0.63288 0.64005 0.64474 0.65556 0.66398 0.66965 0.67659 0.68310 0.69120 0.70179 0.71016 0.71426 0.72257 0.73482 0.73778 0.74715 0.77795 0.78648 0.79444 0.80276 0.80973 0.82144 0.82739 0.83561 0.83848 0.84025 0.84132 0.84750 0.85304 0.86212 0.86916 0.87219 0.88204 0.88807 0.89816 0.90719 0.90737 0.91072 0.92286 0.93510 0.93553 0.94236 0.95361 0.95528 0.96309 0.97064 0.97946 0.98609 0.99397 1.00417 1.01388 1.01807 1.04403 1.05987 1.06753 1.08173 1.09260 1.10690 1.11495 1.11937 1.13738 1.14322 1.16980 1.18040 1.19618 1.19919 1.21702 1.23044 1.23934 1.24917 1.25714 1.25935 1.26449 1.28915 1.29175 1.30513 1.31883 1.32349 1.34577 1.35305 1.37727 1.38105 1.41056 1.44815 1.45541 1.47381 1.48984 1.50503 1.53227 1.53702 1.54404 1.54951 1.55661 1.55885 1.57168 1.58619 1.59232 1.59389 1.60938 1.61734 1.63740 1.64243 1.65964 1.66220 1.68036 1.69120 1.71264 1.73381 1.74034 1.74809 1.75373 1.75596 1.76288 1.78124 1.78749 1.80132 1.81814 1.84293 1.84339 1.85269 1.85357 1.86807 1.87450 1.89720 1.91025 1.93660 1.96634 1.99677 2.00996 2.01427 2.02011 2.02513 2.04437 2.06925 2.08554 2.10261 2.11888 2.13372 2.15911 2.18388 2.20507 2.22471 2.25058 2.26910 2.27913 2.28670 2.29684 2.30475 2.31737 2.33568 2.34494 2.38795 2.43054 2.45427 2.46439 2.47382 2.48310 2.48349 2.49256 2.50505 2.51259 2.52014 2.55782 2.56727 2.57390 2.57567 2.58619 2.60013 2.61535 2.62337 2.64092 2.65671 2.66278 2.66658 2.67427 2.69770 2.72208 2.74088 2.74606 2.76029 2.76783 2.78527 2.80002 2.83049 2.83810 2.85682 2.86064 2.87404 2.88744 2.89237 2.90152 2.95784 2.98406 2.99511 3.01416 3.03802 3.08088 3.09149 3.10733 3.14586 3.15129 3.17745 3.23272 3.25793 3.28766 3.31886 3.33343 3.41655 3.43385 3.45497 3.53563 3.64916 3.77845 3.79803 3.80522 3.80855 3.81474 3.81839 3.82620 3.94622 3.95672 3.97491 4.00684 4.06221 4.21208 4.21968 4.33899 4.47728 5.01956 5.06340 5.07378 5.10480 5.12443 5.18002 5.22811 5.41790 5.51742 5.69667 7.22863 8.00972 9.76095 9.78985 9.80996 13.94750 14.00182 14.04624 17.37027 17.40927 17.50208 23.49941 23.79871 23.84069 23.84891 23.91148 23.93509 23.96364 23.98310 24.04772 25.78434 25.84148 25.88706 26.08806 26.13199 26.27987 26.56589 26.68848 26.75515 35.65557 49.89880 49.91012 49.93991 163.34700 189.21251 215.75345 215.78558 215.80872 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 24 25 26 27 28 29 Cl Cl Cl S P O O O N C C C C C C C C C H H H H H H H H H H H 0.354700 0.484860 0.454254 -0.143733 0.030133 0.039013 0.003221 -0.040787 0.369068 -0.194725 -0.321190 -1.693729 -0.524434 -0.417954 1.346342 -1.442200 0.607368 -0.796500 0.178443 0.200660 0.178574 0.202106 0.155815 0.143106 0.175039 0.153393 0.151145 0.162290 0.185723 -0.00000 0.0380 -1.1440 -1.2653 1.7063 -134.7218 -130.8683 -147.5674 2.0203 0.2494 -2.3853 2.9973 6.8509 -9.8482 2.0203 0.2494 -2.3853 -48.9194 21.7120 -13.3389 -5.3373 -43.5985 -2.8218 9.9872 -1.3807 -9.3301 2.5385 -6127.3862 -2703.0714 -759.6825 108.7360 32.1825 8.1220 -6.8279 39.7702 2.5016 -1458.5050 -1229.8999 -610.9564 2.8572 22.9646 15.8625 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 VALENTIN 2023-03-27T00:00:00.000 0 Wavefunction Chlorpyrifos/ CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2750.5521136 RMSD=4.693e-10 Dipole=0.022471,0.4734149,0.4754023 Quadrupole=0.6238803,-5.6262543,5.0023739,-2.7744347,-1.436574,-3.0659772 PG=C01 [X(C9H11Cl3N1O3P1S1)] 0 -1.357323925 0.8432247841 3.0759464054 0 -4.1371705697 1.9177296579 -1.4596780118 0 -1.5613639958 0.8201104717 -3.135198679 0 1.0587586335 -2.7229990178 -0.1636254597 0 1.8211342768 -1.0304133824 0.3736796651 0 2.9257753049 -1.0080437873 1.5183503048 0 2.5406047914 -0.1135142984 -0.703709351 0 0.7152969625 -0.0153944865 1.1246058127 0 -0.4932812986 0.4279500801 -0.784418903 0 2.7110927003 -1.7010483531 2.7865935279 0 2.3342917434 -0.2222544954 -2.1478969962 0 -0.4161161874 0.4182768995 0.535084956 0 3.6013013204 -2.924947023 2.8508719684 0 2.3521767547 1.1785055239 -2.7174652324 0 -1.4744154512 0.8674600943 1.3396268547 0 -2.6189370551 1.3320602048 0.712296327 0 -2.6921868481 1.3350114508 -0.6807234621 0 -1.5836466931 0.8616382767 -1.3884771744 0 2.9594608424 -0.9682680264 3.5553508327 0 1.6557194763 -1.9660856961 2.8852030314 0 3.1485547602 -0.8381879003 -2.534712346 0 1.3849159671 -0.7217141546 -2.3384769712 0 4.6482035113 -2.6436449523 2.718659876 0 3.4914464901 -3.4107131465 3.8248918637 0 3.3255604473 -3.6371424806 2.071189995 0 3.2921149778 1.6830287206 -2.4842347326 0 2.2404998608 1.1314216075 -3.8042918783 0 1.5245771618 1.7609697341 -2.3100600185 0 -3.4555927248 1.6863820678 1.299216751 Gaussian 16 27-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C9H11Cl3NO3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.4989609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;1;2;3;9;6;7;8;5;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3573,.8432,3.0759;-4.1372,1.9177,-1.4597;-1.5614,.8201,-3.1352;1.0588,-2.723,-.1636;1.8211,-1.0304,.3737;2.9258,-1.008,1.5184;2.5406,-.1135,-.7037;.7153,-.0154,1.1246;-.4933,.4279,-.7844;2.7111,-1.701,2.7866;2.3343,-.2223,-2.1479;-.4161,.4183,.5351;3.6013,-2.9249,2.8509;2.3522,1.1785,-2.7175;-1.4744,.8675,1.3396;-2.6189,1.3321,.7123;-2.6922,1.335,-.6807;-1.5836,.8616,-1.3885;2.9595,-.9683,3.5554;1.6557,-1.9661,2.8852;3.1486,-.8382,-2.5347;1.3849,-.7217,-2.3385;4.6482,-2.6436,2.7187;3.4914,-3.4107,3.8249;3.3256,-3.6371,2.0712;3.2921,1.683,-2.4842;2.2405,1.1314,-3.8043;1.5246,1.761,-2.3101;-3.4556,1.6864,1.2992; oldchk=/home/valentin/Almacen/Insecticides/Chlorpyrifos/gaussian/gas/CONF8/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Chlorpyrifos/ CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 35 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 815 520 89 89 2138.1999404119 29 29 29 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 -0.0360253418 0.000000 5.427154 0.000000 6.214539 3.262961 0.000000 5.389827 7.086169 5.314971 0.000000 4.573332 6.895951 5.213249 1.932553 0.000000 4.919171 8.204511 6.718042 3.042345 1.590913 0.000000 5.513166 7.020693 4.859006 3.049093 1.587170 2.426126 0.000000 2.973334 5.827687 4.901754 3.018050 1.678401 2.454914 2.585365 0.000000 3.977618 3.994164 2.611658 3.566888 2.970612 4.365177 3.082882 2.302518 0.000000 4.807189 8.833181 7.725138 3.532475 2.657806 1.461090 3.838169 3.096261 5.249074 0.000000 6.484737 6.850767 4.151798 3.437738 2.697184 3.795878 1.462897 3.656940 3.205777 5.165076 0.000000 2.742705 4.480366 3.865753 3.539925 2.670214 3.764232 3.249556 1.347480 1.321794 4.397757 3.895307 0.000000 6.231993 10.095361 8.747092 3.948734 3.590924 2.430322 4.654490 4.446854 6.420504 1.514771 5.822160 5.716613 0.000000 6.887411 6.651324 3.952056 4.839087 3.836210 4.801265 2.400007 4.343533 3.520885 6.222163 1.512236 4.338257 7.028870 0.000000 1.740432 4.003678 4.475921 4.644151 3.923726 4.786558 4.610631 2.370761 2.380623 5.119514 5.277931 1.403229 6.513763 5.585656 0.000000 2.723503 2.713948 4.022906 5.544023 5.040851 6.072038 5.542168 3.619772 2.752451 6.473923 5.927147 2.391406 7.834984 6.041425 1.385398 0.000000 4.016999 1.741927 2.751060 5.550174 5.203563 6.472042 5.429628 4.085799 2.380903 7.101787 5.462890 2.738447 8.380179 5.442280 2.404867 1.394947 0.000000 4.470195 2.764215 1.747357 4.618679 4.275230 5.681571 4.292934 3.517089 1.319799 6.514857 4.135430 2.293423 7.693763 4.166212 2.730296 2.388801 1.397805 0.000000 4.705950 9.156510 8.270406 4.530180 3.379746 2.037667 4.364131 3.442784 5.718781 1.090707 5.785707 4.736986 2.176429 6.657751 5.285697 6.670307 7.429034 6.959154 0.000000 4.123959 8.217030 7.372771 3.197598 2.685255 2.097420 4.134651 2.790931 4.880137 1.092603 5.369684 3.937098 2.169305 6.462461 4.496169 5.819964 6.520534 6.062496 1.773268 0.000000 7.389830 7.863369 5.029301 3.679920 3.202771 4.062733 2.060904 4.470832 4.234336 5.408530 1.091799 4.869213 5.793450 2.175929 6.268301 6.965415 6.501871 5.157227 6.094387 5.733777 0.000000 6.267766 6.183235 3.419438 2.973466 2.764304 4.163094 2.092364 3.597252 2.695264 5.383696 1.089539 3.577800 6.057718 2.165655 4.922367 5.436547 4.858090 3.495979 6.105505 5.376674 1.778341 0.000000 6.953580 10.744647 9.209994 4.604126 4.011704 2.661333 4.749331 4.991639 6.938380 2.155343 5.907681 6.307987 1.092069 7.030792 7.191387 8.523090 9.014813 8.245698 2.521664 3.072749 5.753828 6.318029 0.000000 6.493649 10.701158 9.585073 4.722202 4.512941 3.378304 5.681888 5.150412 7.201329 2.147084 6.868732 6.383811 1.093961 8.072255 7.009928 8.337802 9.003321 8.437344 2.514200 2.517907 6.868772 7.046652 1.774889 0.000000 6.558402 9.950678 8.417578 3.311865 3.455413 2.716177 4.553260 4.563612 6.266022 2.153563 5.517678 5.727669 1.091402 6.860697 6.623171 7.866169 8.276994 7.503908 3.075655 2.498683 5.392570 5.631251 1.776412 1.776023 0.000000 7.296449 7.503272 4.972388 5.457672 4.206451 4.837020 2.638675 4.748512 4.335184 6.290564 2.158854 4.946399 7.056373 1.091982 6.164972 6.729155 6.259843 5.064427 6.604289 6.695124 2.525805 3.072693 6.901391 8.111166 7.004087 0.000000 7.769496 6.840334 3.872824 5.432083 4.722800 5.777321 3.354630 5.285401 4.133771 7.189166 2.141233 5.137740 7.911834 1.093563 6.350604 6.637315 5.842048 4.531340 7.686998 7.394989 2.513117 2.512916 7.911831 8.966621 7.644465 1.775589 0.000000 6.177109 5.727400 3.330030 4.993010 3.883584 4.928237 2.669525 3.950612 2.859419 6.274493 2.148281 3.696480 7.273639 1.090947 4.807549 5.146582 4.540625 3.364397 6.626513 6.395225 3.073010 2.486771 7.378733 8.261508 7.181818 1.777808 1.772457 0.000000 2.875833 2.851240 4.899242 6.477802 6.006783 6.930354 6.573106 4.508088 3.834120 7.191313 7.003445 3.380888 8.571566 7.079679 2.144138 1.081671 2.150910 3.377585 7.300015 6.479304 8.042837 6.516308 9.297068 8.978907 8.655628 7.736025 7.668067 6.150978 0.000000 C9H11Cl3NO3PS 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 0 0 0 0 0 0 339.4989609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;1;2;3;9;6;7;8;5;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2949,-3.4375,-.5993;4.7891,-.5505,.3606;2.9013,2.1101,.4259;-1.999,.7228,1.9463;-2.0257,.4523,.033;-3.342,-.1257,-.6483;-1.7416,1.6744,-.9391;-.9742,-.7513,-.4797;.9438,.4483,-.0506;-3.9966,-1.3235,-.1274;-1.0581,2.9042,-.5385;.3565,-.7153,-.2706;-5.2972,-.9366,.546;-.194,3.3439,-1.6991;1.0854,-1.9136,-.313;2.4558,-1.8506,-.1198;3.0659,-.6184,.1152;2.2477,.5146,.1422;-4.1555,-1.9609,-.9981;-3.324,-1.8377,.5632;-1.8367,3.6319,-.3015;-.4642,2.7106,.3542;-5.9423,-.3965,-.1502;-5.8218,-1.8363,.8805;-5.1027,-.302,1.4124;-.7949,3.4946,-2.5984;.3021,4.2855,-1.4478;.5714,2.594,-1.9037;3.0511,-2.7534,-.1454; 0.3792880 0.1818595 0.1383962 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= 502 RedAO= T EigKep= 1.38D-06 NBF= 502 NBsUse= 502 1.00D-06 EigRej= -1.00D+00 NBFU= 502 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= 510 510 510 510 510 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2750.55211358849 -2750.55211358825 0.000000000236 -2750.55211359 2 2.743751026477e+03 -1.078805687242e+04 3.155589817289e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886886299 LenY= 1886615379 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 4.2144 294.20 0.0435 0.000 89 90 0.70041 -2750.39723903 2 Singlet-A 4.2980 288.47 0.0039 0.000 88 90 0.70213 3 Singlet-A 4.6400 267.21 0.0705 0.000 86 91 0.15808 87 90 0.64798 88 91 -0.13891 89 91 -0.16415 4 Singlet-A 4.7588 260.54 0.0248 0.000 87 90 0.18567 87 91 0.12727 88 91 0.24391 89 91 0.61730 5 Singlet-A 4.8650 254.85 0.0340 0.000 87 91 -0.13126 88 91 0.63755 89 91 -0.25011 6 Singlet-A 5.3323 232.51 0.0001 0.000 87 92 -0.38748 88 92 -0.18642 89 92 0.55133 7 Singlet-A 5.4385 227.98 0.0763 0.000 85 90 0.49572 86 90 0.19710 87 91 -0.43066 8 Singlet-A 5.4524 227.39 0.0951 0.000 85 90 0.47425 86 90 -0.20777 87 91 0.44516 9 Singlet-A 5.6550 219.25 0.0040 0.000 87 92 0.19180 88 92 0.58448 89 92 0.33452 10 Singlet-A 5.7878 214.22 0.0011 0.000 87 92 0.54686 88 92 -0.33928 89 92 0.27336 PT18892.600S 2023-03-27T03:00:13.000 -101.58224 -101.58177 -101.57690 -88.81586 -77.21721 -19.19136 -19.16779 -19.16712 -14.35892 -10.31786 -10.30635 -10.27792 -10.27543 -10.24596 -10.24017 -10.23891 -10.17266 -10.17079 -9.49665 -9.49619 -9.49172 -7.90387 -7.26164 -7.26115 -7.25647 -7.25133 -7.25091 -7.25088 -7.25038 -7.24666 -7.24581 -6.69707 -5.86836 -5.86046 -5.86027 -4.85982 -4.85870 -4.85726 -1.12896 -1.08175 -1.05306 -1.00710 -0.91516 -0.90984 -0.87537 -0.81522 -0.80171 -0.77015 -0.76560 -0.73914 -0.69092 -0.66718 -0.65855 -0.63713 -0.61767 -0.56929 -0.56046 -0.53708 -0.52011 -0.50214 -0.49696 -0.48629 -0.48347 -0.46642 -0.46008 -0.45293 -0.44218 -0.43523 -0.42715 -0.41662 -0.40163 -0.39543 -0.39464 -0.38928 -0.38543 -0.37258 -0.36159 -0.35616 -0.35057 -0.34710 -0.34133 -0.33713 -0.33441 -0.32412 -0.31602 -0.30744 -0.26806 -0.25604 -0.25207 -0.07393 -0.05343 -0.02801 -0.00839 -0.00514 0.00548 0.00975 0.01542 0.01899 0.02422 0.02720 0.02960 0.03152 0.03445 0.03856 0.04318 0.05276 0.05371 0.05859 0.06079 0.06502 0.06685 0.07213 0.07329 0.07561 0.07805 0.08476 0.08629 0.09275 0.09571 0.09732 0.10029 0.10360 0.10715 0.10807 0.11485 0.11558 0.11838 0.12191 0.12508 0.12834 0.13666 0.13786 0.14106 0.14217 0.14703 0.15070 0.15742 0.15828 0.16435 0.16564 0.16724 0.17445 0.17876 0.18569 0.18777 0.19053 0.19452 0.19892 0.20067 0.20309 0.20447 0.21102 0.21472 0.21935 0.22073 0.22517 0.22965 0.23105 0.23789 0.24097 0.24159 0.24899 0.25505 0.25876 0.26038 0.26394 0.26615 0.27153 0.27438 0.27982 0.28436 0.29142 0.29565 0.29685 0.30032 0.30712 0.31462 0.31803 0.32148 0.32409 0.33113 0.33584 0.34115 0.34899 0.35035 0.35836 0.36583 0.36776 0.37790 0.38170 0.39379 0.40053 0.40705 0.41884 0.42723 0.43174 0.43551 0.44039 0.44373 0.44673 0.45637 0.45784 0.46521 0.47021 0.47340 0.47559 0.48724 0.49313 0.50552 0.51651 0.52894 0.53247 0.54635 0.54822 0.55452 0.55649 0.56577 0.57732 0.58799 0.59235 0.59821 0.60717 0.60935 0.61626 0.61922 0.63037 0.63288 0.64005 0.64474 0.65556 0.66398 0.66965 0.67659 0.68310 0.69120 0.70179 0.71016 0.71426 0.72257 0.73482 0.73778 0.74715 0.77795 0.78648 0.79444 0.80276 0.80973 0.82144 0.82739 0.83561 0.83848 0.84025 0.84132 0.84750 0.85304 0.86212 0.86916 0.87219 0.88204 0.88807 0.89816 0.90719 0.90737 0.91072 0.92286 0.93510 0.93553 0.94236 0.95361 0.95528 0.96309 0.97064 0.97946 0.98609 0.99397 1.00417 1.01388 1.01807 1.04403 1.05987 1.06753 1.08173 1.09260 1.10690 1.11495 1.11937 1.13738 1.14322 1.16980 1.18040 1.19618 1.19919 1.21702 1.23044 1.23934 1.24917 1.25714 1.25935 1.26449 1.28915 1.29175 1.30513 1.31883 1.32349 1.34577 1.35305 1.37727 1.38105 1.41056 1.44815 1.45541 1.47381 1.48984 1.50503 1.53227 1.53702 1.54404 1.54951 1.55661 1.55885 1.57168 1.58619 1.59232 1.59389 1.60938 1.61734 1.63740 1.64243 1.65964 1.66220 1.68036 1.69120 1.71264 1.73381 1.74034 1.74809 1.75373 1.75596 1.76288 1.78124 1.78749 1.80132 1.81814 1.84293 1.84339 1.85269 1.85357 1.86807 1.87450 1.89720 1.91025 1.93660 1.96634 1.99677 2.00996 2.01427 2.02011 2.02513 2.04437 2.06925 2.08554 2.10261 2.11888 2.13372 2.15911 2.18388 2.20507 2.22471 2.25058 2.26910 2.27913 2.28670 2.29684 2.30475 2.31737 2.33568 2.34494 2.38795 2.43054 2.45427 2.46439 2.47382 2.48310 2.48349 2.49256 2.50505 2.51259 2.52014 2.55782 2.56727 2.57390 2.57567 2.58619 2.60013 2.61535 2.62337 2.64092 2.65671 2.66278 2.66658 2.67427 2.69770 2.72208 2.74088 2.74606 2.76029 2.76783 2.78527 2.80002 2.83049 2.83810 2.85682 2.86064 2.87404 2.88744 2.89237 2.90152 2.95784 2.98406 2.99511 3.01416 3.03802 3.08088 3.09149 3.10733 3.14586 3.15129 3.17745 3.23272 3.25793 3.28766 3.31886 3.33343 3.41655 3.43385 3.45497 3.53563 3.64916 3.77845 3.79803 3.80522 3.80855 3.81474 3.81839 3.82620 3.94622 3.95672 3.97491 4.00684 4.06221 4.21208 4.21968 4.33899 4.47728 5.01956 5.06340 5.07378 5.10480 5.12443 5.18002 5.22811 5.41790 5.51742 5.69667 7.22863 8.00972 9.76095 9.78985 9.80996 13.94750 14.00182 14.04624 17.37027 17.40927 17.50208 23.49941 23.79871 23.84069 23.84891 23.91148 23.93509 23.96364 23.98310 24.04772 25.78434 25.84148 25.88706 26.08806 26.13199 26.27987 26.56589 26.68848 26.75515 35.65557 49.89880 49.91012 49.93991 163.34700 189.21251 215.75345 215.78558 215.80872 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 24 25 26 27 28 29 Cl Cl Cl S P O O O N C C C C C C C C C H H H H H H H H H H H 0.354700 0.484860 0.454254 -0.143733 0.030133 0.039013 0.003221 -0.040787 0.369068 -0.194725 -0.321190 -1.693729 -0.524434 -0.417954 1.346342 -1.442200 0.607368 -0.796500 0.178443 0.200660 0.178574 0.202106 0.155815 0.143106 0.175039 0.153393 0.151145 0.162290 0.185723 -0.00000 0.0380 -1.1440 -1.2653 1.7063 -134.7218 -130.8683 -147.5674 2.0203 0.2494 -2.3853 2.9973 6.8509 -9.8482 2.0203 0.2494 -2.3853 -48.9194 21.7120 -13.3389 -5.3373 -43.5985 -2.8218 9.9872 -1.3807 -9.3301 2.5385 -6127.3862 -2703.0714 -759.6825 108.7360 32.1825 8.1220 -6.8279 39.7702 2.5016 -1458.5050 -1229.8999 -610.9564 2.8572 22.9646 15.8625 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 VALENTIN 2023-03-27T00:00:00.000 0 Electronic spectrum Chlorpyrifos/ CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2750.5521136 RMSD=4.453e-10 PG=C01 [X(C9H11Cl3N1O3P1S1)] 0 -1.357323925 0.8432247841 3.0759464054 0 -4.1371705697 1.9177296579 -1.4596780118 0 -1.5613639958 0.8201104717 -3.135198679 0 1.0587586335 -2.7229990178 -0.1636254597 0 1.8211342768 -1.0304133824 0.3736796651 0 2.9257753049 -1.0080437873 1.5183503048 0 2.5406047914 -0.1135142984 -0.703709351 0 0.7152969625 -0.0153944865 1.1246058127 0 -0.4932812986 0.4279500801 -0.784418903 0 2.7110927003 -1.7010483531 2.7865935279 0 2.3342917434 -0.2222544954 -2.1478969962 0 -0.4161161874 0.4182768995 0.535084956 0 3.6013013204 -2.924947023 2.8508719684 0 2.3521767547 1.1785055239 -2.7174652324 0 -1.4744154512 0.8674600943 1.3396268547 0 -2.6189370551 1.3320602048 0.712296327 0 -2.6921868481 1.3350114508 -0.6807234621 0 -1.5836466931 0.8616382767 -1.3884771744 0 2.9594608424 -0.9682680264 3.5553508327 0 1.6557194763 -1.9660856961 2.8852030314 0 3.1485547602 -0.8381879003 -2.534712346 0 1.3849159671 -0.7217141546 -2.3384769712 0 4.6482035113 -2.6436449523 2.718659876 0 3.4914464901 -3.4107131465 3.8248918637 0 3.3255604473 -3.6371424806 2.071189995 0 3.2921149778 1.6830287206 -2.4842347326 0 2.2404998608 1.1314216075 -3.8042918783 0 1.5245771618 1.7609697341 -2.3100600185 0 -3.4555927248 1.6863820678 1.299216751 Gaussian 16 27-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C9H11Cl3NO3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.4989609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;1;2;3;9;6;7;8;5;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3573,.8432,3.0759;-4.1372,1.9177,-1.4597;-1.5614,.8201,-3.1352;1.0588,-2.723,-.1636;1.8211,-1.0304,.3737;2.9258,-1.008,1.5184;2.5406,-.1135,-.7037;.7153,-.0154,1.1246;-.4933,.4279,-.7844;2.7111,-1.701,2.7866;2.3343,-.2223,-2.1479;-.4161,.4183,.5351;3.6013,-2.9249,2.8509;2.3522,1.1785,-2.7175;-1.4744,.8675,1.3396;-2.6189,1.3321,.7123;-2.6922,1.335,-.6807;-1.5836,.8616,-1.3885;2.9595,-.9683,3.5554;1.6557,-1.9661,2.8852;3.1486,-.8382,-2.5347;1.3849,-.7217,-2.3385;4.6482,-2.6436,2.7187;3.4914,-3.4107,3.8249;3.3256,-3.6371,2.0712;3.2921,1.683,-2.4842;2.2405,1.1314,-3.8043;1.5246,1.761,-2.3101;-3.4556,1.6864,1.2992; oldchk=/home/valentin/Almacen/Insecticides/Chlorpyrifos/gaussian/gas/CONF8/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Chlorpyrifos/ CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 35 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 949 A 841 A 841 1244 949 89 89 2138.1999404119 29 29 29 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 -0.0360253418 0.000000 5.427154 0.000000 6.214539 3.262961 0.000000 5.389827 7.086169 5.314971 0.000000 4.573332 6.895951 5.213249 1.932553 0.000000 4.919171 8.204511 6.718042 3.042345 1.590913 0.000000 5.513166 7.020693 4.859006 3.049093 1.587170 2.426126 0.000000 2.973334 5.827687 4.901754 3.018050 1.678401 2.454914 2.585365 0.000000 3.977618 3.994164 2.611658 3.566888 2.970612 4.365177 3.082882 2.302518 0.000000 4.807189 8.833181 7.725138 3.532475 2.657806 1.461090 3.838169 3.096261 5.249074 0.000000 6.484737 6.850767 4.151798 3.437738 2.697184 3.795878 1.462897 3.656940 3.205777 5.165076 0.000000 2.742705 4.480366 3.865753 3.539925 2.670214 3.764232 3.249556 1.347480 1.321794 4.397757 3.895307 0.000000 6.231993 10.095361 8.747092 3.948734 3.590924 2.430322 4.654490 4.446854 6.420504 1.514771 5.822160 5.716613 0.000000 6.887411 6.651324 3.952056 4.839087 3.836210 4.801265 2.400007 4.343533 3.520885 6.222163 1.512236 4.338257 7.028870 0.000000 1.740432 4.003678 4.475921 4.644151 3.923726 4.786558 4.610631 2.370761 2.380623 5.119514 5.277931 1.403229 6.513763 5.585656 0.000000 2.723503 2.713948 4.022906 5.544023 5.040851 6.072038 5.542168 3.619772 2.752451 6.473923 5.927147 2.391406 7.834984 6.041425 1.385398 0.000000 4.016999 1.741927 2.751060 5.550174 5.203563 6.472042 5.429628 4.085799 2.380903 7.101787 5.462890 2.738447 8.380179 5.442280 2.404867 1.394947 0.000000 4.470195 2.764215 1.747357 4.618679 4.275230 5.681571 4.292934 3.517089 1.319799 6.514857 4.135430 2.293423 7.693763 4.166212 2.730296 2.388801 1.397805 0.000000 4.705950 9.156510 8.270406 4.530180 3.379746 2.037667 4.364131 3.442784 5.718781 1.090707 5.785707 4.736986 2.176429 6.657751 5.285697 6.670307 7.429034 6.959154 0.000000 4.123959 8.217030 7.372771 3.197598 2.685255 2.097420 4.134651 2.790931 4.880137 1.092603 5.369684 3.937098 2.169305 6.462461 4.496169 5.819964 6.520534 6.062496 1.773268 0.000000 7.389830 7.863369 5.029301 3.679920 3.202771 4.062733 2.060904 4.470832 4.234336 5.408530 1.091799 4.869213 5.793450 2.175929 6.268301 6.965415 6.501871 5.157227 6.094387 5.733777 0.000000 6.267766 6.183235 3.419438 2.973466 2.764304 4.163094 2.092364 3.597252 2.695264 5.383696 1.089539 3.577800 6.057718 2.165655 4.922367 5.436547 4.858090 3.495979 6.105505 5.376674 1.778341 0.000000 6.953580 10.744647 9.209994 4.604126 4.011704 2.661333 4.749331 4.991639 6.938380 2.155343 5.907681 6.307987 1.092069 7.030792 7.191387 8.523090 9.014813 8.245698 2.521664 3.072749 5.753828 6.318029 0.000000 6.493649 10.701158 9.585073 4.722202 4.512941 3.378304 5.681888 5.150412 7.201329 2.147084 6.868732 6.383811 1.093961 8.072255 7.009928 8.337802 9.003321 8.437344 2.514200 2.517907 6.868772 7.046652 1.774889 0.000000 6.558402 9.950678 8.417578 3.311865 3.455413 2.716177 4.553260 4.563612 6.266022 2.153563 5.517678 5.727669 1.091402 6.860697 6.623171 7.866169 8.276994 7.503908 3.075655 2.498683 5.392570 5.631251 1.776412 1.776023 0.000000 7.296449 7.503272 4.972388 5.457672 4.206451 4.837020 2.638675 4.748512 4.335184 6.290564 2.158854 4.946399 7.056373 1.091982 6.164972 6.729155 6.259843 5.064427 6.604289 6.695124 2.525805 3.072693 6.901391 8.111166 7.004087 0.000000 7.769496 6.840334 3.872824 5.432083 4.722800 5.777321 3.354630 5.285401 4.133771 7.189166 2.141233 5.137740 7.911834 1.093563 6.350604 6.637315 5.842048 4.531340 7.686998 7.394989 2.513117 2.512916 7.911831 8.966621 7.644465 1.775589 0.000000 6.177109 5.727400 3.330030 4.993010 3.883584 4.928237 2.669525 3.950612 2.859419 6.274493 2.148281 3.696480 7.273639 1.090947 4.807549 5.146582 4.540625 3.364397 6.626513 6.395225 3.073010 2.486771 7.378733 8.261508 7.181818 1.777808 1.772457 0.000000 2.875833 2.851240 4.899242 6.477802 6.006783 6.930354 6.573106 4.508088 3.834120 7.191313 7.003445 3.380888 8.571566 7.079679 2.144138 1.081671 2.150910 3.377585 7.300015 6.479304 8.042837 6.516308 9.297068 8.978907 8.655628 7.736025 7.668067 6.150978 0.000000 C9H11Cl3NO3PS 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 0 0 0 0 0 0 339.4989609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;1;2;3;9;6;7;8;5;4;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0Cl0Cl0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2949,-3.4375,-.5993;4.7891,-.5505,.3606;2.9013,2.1101,.4259;-1.999,.7228,1.9463;-2.0257,.4523,.033;-3.342,-.1257,-.6483;-1.7416,1.6744,-.9391;-.9742,-.7513,-.4797;.9438,.4483,-.0506;-3.9966,-1.3235,-.1274;-1.0581,2.9042,-.5385;.3565,-.7153,-.2706;-5.2972,-.9366,.546;-.194,3.3439,-1.6991;1.0854,-1.9136,-.313;2.4558,-1.8506,-.1198;3.0659,-.6184,.1152;2.2477,.5146,.1422;-4.1555,-1.9609,-.9981;-3.324,-1.8377,.5632;-1.8367,3.6319,-.3015;-.4642,2.7106,.3542;-5.9423,-.3965,-.1502;-5.8218,-1.8363,.8805;-5.1027,-.302,1.4124;-.7949,3.4946,-2.5984;.3021,4.2855,-1.4478;.5714,2.594,-1.9037;3.0511,-2.7534,-.1454; 0.3792880 0.1818595 0.1383962 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= 841 RedAO= T EigKep= 1.12D-06 NBF= 841 NBsUse= 840 1.00D-06 EigRej= 7.57D-07 NBFU= 840 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= 921 921 921 921 921 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2750.55504329032 -2750.65000988033 -0.094966590018 -2750.64624344039 0.003766439944 -2750.65258848245 -0.006345042063 -2750.65267307249 -0.000084590037 -2750.65270142180 -0.000028349312 -2750.65270353614 -0.000002114335 -2750.65270374611 -0.000000209976 -2750.65270377753 -0.000000031419 -2750.65270377863 -0.000000001097 -2750.65270377939 -0.000000000759 -2750.65270377959 -0.000000000206 -2750.65270377944 0.000000000150 -2750.65270377961 -0.000000000163 -2750.65270378 14 2.743410842450e+03 -1.078859422636e+04 3.156366765057e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1885619487 LenY= 1884717937 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. PT20790.500S 2023-03-27T03:47:22.000 -101.57911 -101.57890 -101.57433 -88.81206 -77.20171 -19.18906 -19.16651 -19.16599 -14.35532 -10.31336 -10.30215 -10.27379 -10.27151 -10.24367 -10.23761 -10.23514 -10.17116 -10.16928 -9.49369 -9.49342 -9.48919 -7.89951 -7.25787 -7.25763 -7.25315 -7.24884 -7.24853 -7.24831 -7.24806 -7.24454 -7.24373 -6.67771 -5.86301 -5.85671 -5.85660 -4.84104 -4.83972 -4.83808 -1.12173 -1.07553 -1.04760 -1.00155 -0.91056 -0.90496 -0.87129 -0.81128 -0.79683 -0.76833 -0.76152 -0.73168 -0.68581 -0.66336 -0.65460 -0.63510 -0.61262 -0.56530 -0.55692 -0.53349 -0.51641 -0.49984 -0.49537 -0.48413 -0.48072 -0.46327 -0.45720 -0.44968 -0.44100 -0.43309 -0.42509 -0.41559 -0.40082 -0.39406 -0.39353 -0.38842 -0.38400 -0.37109 -0.35973 -0.35498 -0.34932 -0.34553 -0.34013 -0.33579 -0.33277 -0.32373 -0.31354 -0.30544 -0.26592 -0.25434 -0.25070 -0.07313 -0.05289 -0.02851 -0.00848 -0.00592 0.00515 0.00884 0.01470 0.01915 0.02339 0.02499 0.02799 0.03016 0.03304 0.03742 0.04200 0.05141 0.05200 0.05747 0.05922 0.06326 0.06462 0.06987 0.07160 0.07387 0.07659 0.08297 0.08446 0.09074 0.09290 0.09500 0.09843 0.10087 0.10458 0.10514 0.11056 0.11195 0.11656 0.11923 0.12048 0.12543 0.13154 0.13550 0.13697 0.13775 0.14261 0.14587 0.15202 0.15441 0.15879 0.16098 0.16320 0.16849 0.17199 0.17695 0.18084 0.18420 0.18679 0.18981 0.19145 0.19352 0.19890 0.19981 0.20254 0.20620 0.21255 0.21603 0.21807 0.22221 0.22543 0.22864 0.23157 0.23509 0.23838 0.24255 0.24728 0.24945 0.25049 0.25257 0.25450 0.26031 0.26547 0.27105 0.27264 0.27598 0.27850 0.28666 0.28692 0.29102 0.29413 0.29549 0.30117 0.30215 0.30377 0.31169 0.31533 0.31861 0.32262 0.32657 0.33177 0.33342 0.33583 0.34148 0.34589 0.35002 0.35455 0.35674 0.36015 0.36252 0.36339 0.36625 0.37062 0.37823 0.38008 0.38754 0.39013 0.39209 0.39543 0.39791 0.40111 0.40852 0.41039 0.41408 0.42102 0.42392 0.42920 0.43107 0.43458 0.43898 0.44661 0.44945 0.45255 0.46096 0.46485 0.47158 0.47977 0.48025 0.49215 0.49857 0.50247 0.50724 0.51428 0.51753 0.52327 0.52636 0.53184 0.53528 0.53737 0.55157 0.55388 0.55529 0.55769 0.56356 0.56505 0.57124 0.57829 0.58342 0.58680 0.59194 0.59739 0.60053 0.60273 0.60798 0.60996 0.61480 0.62095 0.62216 0.62743 0.63400 0.63521 0.64090 0.64696 0.65059 0.65359 0.65887 0.66287 0.67419 0.67996 0.68428 0.68657 0.69004 0.70682 0.71251 0.71579 0.72122 0.72430 0.73059 0.73545 0.74524 0.75434 0.75566 0.76836 0.77159 0.77445 0.77742 0.79771 0.80099 0.80584 0.81232 0.81802 0.82691 0.83154 0.84646 0.85026 0.85331 0.86995 0.87030 0.87295 0.87966 0.88706 0.89610 0.90099 0.91109 0.92150 0.92964 0.93520 0.93802 0.94928 0.95315 0.96696 0.97554 0.97755 0.98429 0.99644 0.99871 1.00894 1.00952 1.02135 1.03166 1.03546 1.03900 1.04931 1.05250 1.05904 1.07226 1.07404 1.07721 1.08205 1.08900 1.09293 1.09677 1.10484 1.10721 1.11236 1.11629 1.11772 1.12326 1.12455 1.12823 1.13560 1.14114 1.14352 1.14829 1.15121 1.15179 1.16072 1.16379 1.17454 1.17603 1.17898 1.18685 1.19182 1.19897 1.20307 1.20675 1.20930 1.21022 1.21907 1.22322 1.23075 1.23507 1.23574 1.24494 1.25006 1.25815 1.26976 1.27067 1.27444 1.27665 1.27937 1.28707 1.28853 1.30032 1.30606 1.31452 1.31863 1.32117 1.32455 1.32682 1.33801 1.34220 1.34696 1.35837 1.36378 1.37433 1.37547 1.38362 1.38508 1.39237 1.40114 1.40384 1.42087 1.42563 1.42796 1.43411 1.43920 1.44419 1.45548 1.47003 1.48176 1.48366 1.49359 1.49813 1.50574 1.51073 1.51933 1.52499 1.54732 1.55044 1.55862 1.57831 1.59136 1.59876 1.60693 1.61482 1.61980 1.64434 1.65095 1.66491 1.66791 1.68501 1.68812 1.70199 1.72580 1.72752 1.73383 1.75206 1.76088 1.76882 1.78357 1.79128 1.80359 1.80543 1.81113 1.82975 1.83246 1.84387 1.85952 1.86244 1.87282 1.88785 1.89459 1.91461 1.92511 1.93015 1.94755 1.94910 1.97519 1.98215 1.98394 1.99154 2.00153 2.01424 2.02329 2.03131 2.03943 2.05002 2.06350 2.06843 2.07208 2.07727 2.08677 2.09563 2.10306 2.10784 2.11372 2.12233 2.13078 2.13500 2.14209 2.14383 2.15300 2.16026 2.16796 2.17718 2.18023 2.19110 2.19331 2.19863 2.21604 2.21862 2.22005 2.23935 2.25189 2.25394 2.25511 2.26095 2.27312 2.28004 2.28650 2.29366 2.30705 2.31715 2.32882 2.33380 2.34916 2.36130 2.36778 2.39315 2.40068 2.44263 2.45136 2.46190 2.48154 2.49412 2.50302 2.50746 2.55222 2.57300 2.58734 2.59326 2.60062 2.62087 2.63909 2.65936 2.66848 2.67465 2.68265 2.70574 2.72478 2.74599 2.78800 2.79609 2.79876 2.81210 2.82251 2.82788 2.83136 2.85512 2.86918 2.87364 2.88544 2.89778 2.90582 2.90921 2.92323 2.92875 2.93379 2.93844 2.95085 2.95407 2.96577 2.97615 2.97853 2.99045 3.01037 3.02745 3.04677 3.06737 3.07024 3.08146 3.10168 3.11559 3.12600 3.13230 3.15795 3.16025 3.16807 3.18664 3.19997 3.20701 3.21137 3.22060 3.22218 3.23947 3.24261 3.24922 3.27720 3.29090 3.30591 3.31097 3.31854 3.33495 3.35367 3.35860 3.37218 3.37830 3.38453 3.39427 3.41285 3.41983 3.42526 3.46002 3.49447 3.52112 3.53740 3.54501 3.56879 3.57916 3.58473 3.58922 3.60080 3.62271 3.62855 3.63989 3.64978 3.65998 3.66819 3.68748 3.68949 3.74004 3.74270 3.76593 3.79170 3.81384 3.82290 3.83850 3.84175 3.85701 3.86204 3.86804 3.90430 3.92943 3.93169 3.94507 3.95861 4.03179 4.08136 4.08258 4.09971 4.13742 4.14074 4.15005 4.16598 4.18220 4.18536 4.20646 4.21287 4.23604 4.26251 4.28856 4.29241 4.29528 4.30385 4.30896 4.31445 4.31521 4.32771 4.33388 4.34013 4.35955 4.36905 4.38688 4.39468 4.40279 4.40672 4.42971 4.43311 4.45359 4.49151 4.50315 4.50763 4.52317 4.53528 4.56611 4.57378 4.58189 4.59166 4.60809 4.62670 4.63229 4.65675 4.67871 4.69349 4.70735 4.73763 4.74336 4.75695 4.76869 4.83321 4.85319 4.88188 4.90150 4.91228 5.06056 5.11243 5.12591 5.12876 5.14152 5.14802 5.14972 5.15985 5.17644 5.19039 5.19772 5.20227 5.20525 5.21336 5.22846 5.24529 5.25174 5.25739 5.26798 5.27919 5.29841 5.32368 5.33033 5.34297 5.35531 5.37877 5.39317 5.41138 5.44611 5.46352 5.47988 5.49032 5.52992 5.54171 5.56311 5.57604 5.60105 5.66219 5.66836 5.69186 5.70315 5.73781 5.74796 5.75713 5.77910 5.79077 5.80740 5.83886 5.85216 5.87130 5.88032 5.88607 5.91049 5.92687 5.99030 6.00497 6.03648 6.19853 6.32947 6.35224 6.41826 6.49939 6.73365 6.97897 7.07920 7.10003 7.12156 7.16857 7.19445 7.20426 7.21002 7.22096 7.24671 7.25622 7.28010 7.36206 7.38745 7.39495 7.41997 7.42403 7.44309 7.46219 7.47624 7.49808 7.53345 7.56637 7.70829 7.72301 7.74006 7.79399 7.84680 7.87720 7.87947 7.88540 7.95004 7.95551 7.98322 8.04459 8.16899 8.19833 8.20710 8.22760 8.24046 8.25291 8.26859 8.28408 8.36347 8.37450 8.40377 8.41436 8.77601 10.01065 10.09069 10.12248 10.41263 10.56482 10.70626 11.13803 11.48712 14.24109 14.26947 14.31730 14.39174 14.39670 14.40625 14.41284 14.42553 14.46376 14.53156 14.53728 14.54605 14.73121 14.78663 14.85284 14.88399 14.95626 15.05412 17.51709 17.57165 17.78574 24.12167 24.22020 24.24250 24.48559 24.50366 24.84795 25.15457 25.30223 25.60465 25.91493 26.08542 26.18203 26.82317 27.09423 27.22876 28.03376 28.32485 28.62902 36.36938 50.17640 50.18633 50.25663 164.37213 189.41934 216.03115 216.10530 216.13735 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 24 25 26 27 28 29 Cl Cl Cl S P O O O N C C C C C C C C C H H H H H H H H H H H -0.330675 -0.223880 -0.477443 -0.721656 1.253994 -0.452197 -0.520374 -0.646693 -0.716302 0.178911 0.145565 0.426390 -0.562556 -0.548371 1.084868 -0.686639 0.978649 -0.001266 0.158224 0.177233 0.154553 0.206720 0.156047 0.150512 0.176024 0.151704 0.152127 0.178124 0.158406 -0.00000 -0.1270 -1.0712 -1.4259 1.7880 -133.9866 -130.6154 -146.4100 2.0165 0.7780 -2.4813 3.0174 6.3886 -9.4060 2.0165 0.7780 -2.4813 -51.4115 21.6142 -13.9186 -5.4286 -40.9946 -4.0843 9.0306 -1.2512 -9.2697 2.9391 -6111.7279 -2706.2232 -758.1938 105.6868 36.0091 7.0685 -7.2869 41.5021 2.5169 -1456.7460 -1221.6620 -608.7270 2.0769 23.3081 15.0379 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 VALENTIN 2023-03-27T00:00:00.000 0 Single Point Chlorpyrifos/ CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2750.6527038 RMSD=9.784e-10 Dipole=0.1140313,0.4971889,0.4843751 Quadrupole=0.9450632,-5.6989781,4.7539149,-2.4253343,-1.1911548,-2.9911871 PG=C01 [X(C9H11Cl3N1O3P1S1)] 0 -1.357323925 0.8432247841 3.0759464054 0 -4.1371705697 1.9177296579 -1.4596780118 0 -1.5613639958 0.8201104717 -3.135198679 0 1.0587586335 -2.7229990178 -0.1636254597 0 1.8211342768 -1.0304133824 0.3736796651 0 2.9257753049 -1.0080437873 1.5183503048 0 2.5406047914 -0.1135142984 -0.703709351 0 0.7152969625 -0.0153944865 1.1246058127 0 -0.4932812986 0.4279500801 -0.784418903 0 2.7110927003 -1.7010483531 2.7865935279 0 2.3342917434 -0.2222544954 -2.1478969962 0 -0.4161161874 0.4182768995 0.535084956 0 3.6013013204 -2.924947023 2.8508719684 0 2.3521767547 1.1785055239 -2.7174652324 0 -1.4744154512 0.8674600943 1.3396268547 0 -2.6189370551 1.3320602048 0.712296327 0 -2.6921868481 1.3350114508 -0.6807234621 0 -1.5836466931 0.8616382767 -1.3884771744 0 2.9594608424 -0.9682680264 3.5553508327 0 1.6557194763 -1.9660856961 2.8852030314 0 3.1485547602 -0.8381879003 -2.534712346 0 1.3849159671 -0.7217141546 -2.3384769712 0 4.6482035113 -2.6436449523 2.718659876 0 3.4914464901 -3.4107131465 3.8248918637 0 3.3255604473 -3.6371424806 2.071189995 0 3.2921149778 1.6830287206 -2.4842347326 0 2.2404998608 1.1314216075 -3.8042918783 0 1.5245771618 1.7609697341 -2.3100600185 0 -3.4555927248 1.6863820678 1.299216751