Gaussian 16 GINC-HAMILTON11 ALCAMI Optimization Fenthion CONF9 water EM64L-G16RevC.01 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 73 73 466 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C10H15O3PS2)] C1[X(C10H15O3PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 263.2089609999999 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5378,-.1641,-.1536;2.1063,-.2464,-2.0681;2.4661,-.0479,-.2006;1.2645,.5828,.6863;2.8637,-1.4172,.5004;3.6519,.9165,.2449;-2.2571,1.2788,.0494;-.0736,.3401,.4565;-2.7979,-.0179,.0837;-.8902,1.4353,.2295;-.5994,-.9368,.4981;-1.9633,-1.1085,.3075;-3.1239,2.4768,-.1851;-4.818,-1.9408,-.1063;3.1524,-1.5088,1.9066;3.7431,2.2549,-.259;-.4573,2.428,.2;.0281,-1.7983,.6885;-2.3583,-2.1136,.344;-2.536,3.3929,-.1684;-3.6305,2.424,-1.1513;-3.9,2.568,.578;-4.5565,-2.3725,.8585;-4.2845,-2.4584,-.902;-5.8864,-2.0809,-.2638;4.0996,-1.0252,2.1408;3.2267,-2.5679,2.1369;2.3577,-1.0708,2.5095;2.9041,2.8611,.0821;3.7769,2.2595,-1.3481;4.6676,2.6719,.1304; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476302/Gau-3141311.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476302/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Fenthion CONF9 water 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 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R30 R31 1 1 2 3 3 3 4 5 6 7 7 7 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 9 14 3 4 5 6 8 15 16 9 10 13 10 11 12 17 12 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.7621 1.7992 1.9122 1.6211 1.5888 1.5921 1.3792 1.4384 1.433 1.4054 1.3876 1.4971 1.3848 1.3816 1.3914 1.0834 1.3878 1.0827 1.0805 1.0886 1.0923 1.0922 1.0889 1.0889 1.089 1.089 1.0863 1.0895 1.0898 1.0897 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 9 2 2 2 4 4 5 3 3 3 9 9 10 4 4 10 1 1 7 7 7 8 8 8 12 9 9 11 7 7 7 20 20 21 1 1 1 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 1 3 3 3 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 4 5 6 5 6 6 8 15 16 10 13 13 10 11 11 7 12 12 8 17 17 12 18 18 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 103.427 115.7991 112.8626 118.4398 106.229 99.3995 102.2508 124.0237 122.4409 120.9863 118.6816 121.2879 120.0292 117.4025 121.7913 120.7635 116.9526 123.2861 119.7596 120.8618 119.5618 119.5745 118.9604 121.3456 119.6891 120.9681 121.0204 118.0104 110.9992 111.6189 111.6416 107.7379 107.6217 107.0049 112.1726 111.9552 106.023 109.9576 108.2229 108.2956 110.8887 106.4419 111.6503 109.1401 109.6891 108.9363 111.1298 110.9374 106.6577 109.5324 109.2354 109.2823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 9 2 5 6 2 4 6 2 4 5 3 3 3 3 3 3 3 3 10 10 13 13 9 9 13 13 9 9 9 10 10 10 4 4 11 11 4 4 10 10 1 1 7 7 8 8 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 14 14 14 4 4 4 5 5 5 6 6 6 8 8 15 15 15 16 16 16 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 12 23 24 25 8 8 8 15 15 15 16 16 16 10 11 26 27 28 29 30 31 1 12 1 12 8 17 8 17 20 21 22 20 21 22 7 17 7 17 12 18 12 18 11 19 11 19 9 19 9 19 177.871 -2.598 62.8388 -61.3336 -179.2326 35.5683 -90.5994 163.606 -178.8162 -50.8892 52.8358 50.4849 -75.7673 175.217 -122.7014 59.6593 -70.6408 170.7695 52.0072 65.2756 -56.841 -175.7576 -179.8697 0.582 -0.2876 -179.836 -0.8512 179.6483 179.5614 0.0608 179.423 -60.3683 59.3465 -1.0005 119.2082 -121.077 -177.1192 2.3813 0.5457 -179.9539 177.6052 -1.583 0.0443 -179.1439 -179.5259 0.1004 -0.0074 179.6188 -0.3091 -179.9462 178.8929 -0.7443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 482 A 466 A 738 482 1535.1580915948 31 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= 466 RedAO= T EigKep= 1.29D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 5.62D-07 NBFU= 465 Berny optimization. local minimum Step number 15 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00538 0.00633 0.00804 0.01218 0.01475 0.01627 0.01688 0.01960 0.02136 0.02247 0.02252 0.02269 0.02280 0.02298 0.02346 0.03149 0.03308 0.07230 0.07236 0.09603 0.10252 0.10280 0.10472 0.10717 0.10757 0.12472 0.13328 0.13764 0.15392 0.15832 0.15952 0.15987 0.16000 0.16000 0.16001 0.16010 0.16013 0.16026 0.16125 0.16170 0.16177 0.16470 0.16932 0.20962 0.21860 0.22230 0.22537 0.23561 0.24389 0.24948 0.25019 0.25161 0.25485 0.27068 0.28428 0.31238 0.33051 0.34534 0.34557 0.34813 0.34832 0.34884 0.34906 0.34930 0.34941 0.34961 0.34985 0.35244 0.35277 0.35579 0.35615 0.35852 0.40325 0.40715 0.42255 0.43167 0.45143 0.45619 0.47139 0.47688 0.48255 0.49378 0.51688 0.53172 0.53840 0.61351 -7.86826780e-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 R30 R31 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 A50 A51 A52 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 3.37897 3.44428 3.66898 3.08145 3.01953 3.02639 2.65379 2.76198 2.75171 2.67374 2.63671 2.84540 2.62303 2.61884 2.64491 2.04795 2.63403 2.04618 2.04293 2.06123 2.06955 2.06960 2.06090 2.06078 2.06168 2.05981 2.05488 2.06032 2.06122 2.06190 2.05497 1.80836 2.02021 1.96757 2.07212 1.85601 1.73520 1.78033 2.14897 2.12518 2.12074 2.06775 2.12250 2.09293 2.05472 2.10931 2.11859 2.04708 2.14301 2.09309 2.10554 2.09810 2.07955 2.07170 2.10507 2.10641 2.10968 2.11075 2.06276 1.93448 1.94288 1.94202 1.88636 1.88688 1.86856 1.94291 1.94495 1.83615 1.92909 1.90410 1.90374 1.91498 1.84053 1.91969 1.92856 1.93323 1.92477 1.91849 1.92028 1.84341 1.93113 1.92553 1.92318 -3.11989 0.02198 1.07153 -1.09083 3.13163 0.74782 -1.45222 2.98848 -3.06273 -0.83119 0.97860 1.02978 -1.17590 -3.07968 -2.00364 1.17347 -1.18315 3.02281 0.94764 1.07406 -1.05680 -3.13204 -3.13852 0.00281 -0.00008 3.14125 -0.00703 3.13691 3.13765 -0.00159 3.13879 -1.04421 1.03853 -0.00599 2.09419 -2.10626 -3.09853 0.04074 0.00735 -3.13657 3.10162 -0.03675 -0.00314 -3.14151 -3.14062 -0.00049 0.00125 3.14139 -0.00113 -3.14131 3.13724 -0.00294 0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00002 -0.00002 0.00001 -0.00001 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 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00003 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00002 -0.00005 -0.00003 0.00003 0.00003 0.00003 -0.00004 -0.00006 -0.00004 0.00014 0.00015 0.00014 -0.00006 -0.00006 -0.00005 -0.00012 -0.00013 0.00027 0.00027 0.00027 0.00062 0.00063 0.00063 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00004 -0.00000 0.00002 0.00001 -0.00005 -0.00004 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00000 -0.00005 0.00004 0.00003 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00007 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00005 -0.00014 -0.00015 -0.00011 0.00011 0.00013 0.00009 0.00009 0.00009 -0.00003 -0.00002 -0.00002 -0.00005 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00003 -0.00000 -0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00002 0.00002 0.00003 -0.00000 0.00000 -0.00001 -0.00003 -0.00005 0.00004 0.00000 0.00003 0.00001 -0.00007 -0.00007 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00004 -0.00003 -0.00001 -0.00003 0.00006 0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00000 0.00004 0.00003 -0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00004 -0.00005 -0.00002 0.00011 0.00013 0.00009 -0.00020 -0.00022 -0.00017 -0.00001 -0.00001 0.00036 0.00036 0.00035 0.00059 0.00061 0.00061 -0.00003 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 3.37896 3.44425 3.66893 3.08150 3.01953 3.02642 2.65379 2.76191 2.75164 2.67377 2.63669 2.84541 2.62304 2.61883 2.64490 2.04795 2.63404 2.04618 2.04293 2.06123 2.06955 2.06960 2.06090 2.06078 2.06169 2.05981 2.05489 2.06033 2.06123 2.06191 2.05497 1.80837 2.02023 1.96759 2.07214 1.85597 1.73517 1.78031 2.14894 2.12523 2.12079 2.06776 2.12248 2.09294 2.05473 2.10930 2.11860 2.04708 2.14302 2.09308 2.10553 2.09811 2.07954 2.07170 2.10507 2.10642 2.10968 2.11075 2.06276 1.93448 1.94287 1.94202 1.88637 1.88688 1.86857 1.94293 1.94496 1.83616 1.92907 1.90409 1.90374 1.91502 1.84055 1.91970 1.92854 1.93320 1.92475 1.91848 1.92032 1.84344 1.93110 1.92553 1.92315 -3.11987 0.02197 1.07155 -1.09081 3.13165 0.74778 -1.45227 2.98846 -3.06261 -0.83106 0.97868 1.02958 -1.17612 -3.07985 -2.00365 1.17347 -1.18279 3.02316 0.94799 1.07465 -1.05619 -3.13143 -3.13855 0.00280 -0.00010 3.14125 -0.00702 3.13691 3.13766 -0.00159 3.13878 -1.04422 1.03852 -0.00600 2.09419 -2.10626 -3.09853 0.04075 0.00735 -3.13657 3.10161 -0.03675 -0.00315 -3.14151 -3.14060 -0.00047 0.00124 3.14138 -0.00112 -3.14129 3.13724 -0.00294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.001101 0.000217 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.780965e-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 R30 R31 1 1 2 3 3 3 4 5 6 7 7 7 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 9 14 3 4 5 6 8 15 16 9 10 13 10 11 12 17 12 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.7881 1.8226 1.9415 1.6306 1.5979 1.6015 1.4043 1.4616 1.4561 1.4149 1.3953 1.5057 1.388 1.3858 1.3996 1.0837 1.3939 1.0828 1.0811 1.0908 1.0952 1.0952 1.0906 1.0905 1.091 1.09 1.0874 1.0903 1.0907 1.0911 1.0874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A50 A51 A52 9 2 2 2 4 4 5 3 3 3 9 9 10 4 4 10 1 1 7 7 7 8 8 8 12 9 9 11 7 7 7 20 20 21 1 1 1 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 1 3 3 3 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 4 5 6 5 6 6 8 15 16 10 13 13 10 11 11 7 12 12 8 17 17 12 18 18 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 103.6114 115.7492 112.7333 118.724 106.3415 99.4196 102.0051 123.127 121.7636 121.5095 118.4734 121.6103 119.9161 117.7271 120.8544 121.3863 117.2891 122.7856 119.9253 120.6383 120.2123 119.1492 118.6996 120.6118 120.6883 120.8757 120.9369 118.1874 110.8375 111.3186 111.2695 108.0806 108.1103 107.0608 111.3204 111.4374 105.2035 110.5285 109.0971 109.0765 109.7203 105.4549 109.9899 110.4985 110.7659 110.281 109.9213 110.0242 105.6196 110.6454 110.3249 110.1902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 9 9 9 2 5 6 2 4 6 2 4 5 3 3 3 3 3 3 3 3 10 10 13 13 9 9 13 13 9 9 9 10 10 10 4 4 11 11 4 4 10 10 1 1 7 7 8 8 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 9 9 14 14 14 4 4 4 5 5 5 6 6 6 8 8 15 15 15 16 16 16 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 12 23 24 25 8 8 8 15 15 15 16 16 16 10 11 26 27 28 29 30 31 1 12 1 12 8 17 8 17 20 21 22 20 21 22 7 17 7 17 12 18 12 18 11 19 11 19 9 19 9 -178.7566 1.2592 61.3943 -62.5 179.4292 42.8467 -83.2059 171.2273 -175.4814 -47.6235 56.0694 59.0018 -67.3743 -176.4528 -114.7998 67.2352 -67.7897 173.194 54.2956 61.5389 -60.55 -179.4525 -179.8239 0.1608 -0.0043 179.9804 -0.403 179.7317 179.7743 -0.0911 179.8396 -59.8288 59.5033 -0.3434 119.9882 -120.6797 -177.5326 2.3342 0.421 -179.7123 177.7098 -2.1056 -0.1801 -179.9955 -179.9445 -0.0279 0.0716 179.9882 -0.0649 -179.9837 179.7504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0312586927 PCM SMD-Coulomb. 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2.870411 3.243131 4.838288 4.188327 1.095186 4.696153 8.229432 7.750304 3.484420 5.901919 4.959827 1.769701 1.761414 0.000000 2.440651 7.880946 7.557106 6.556932 7.447207 8.899835 4.402138 5.265596 3.054667 5.335891 4.248474 2.962699 5.179431 1.090581 7.555801 9.616606 6.359333 4.671475 2.319032 6.208854 5.311589 4.985116 0.000000 2.442153 7.194875 7.291428 6.588410 7.216457 8.789800 4.423202 5.282671 3.066200 5.356826 4.256319 2.964357 5.203770 1.090517 7.636632 9.537408 6.382560 4.675112 2.302233 6.236965 5.028647 5.313942 1.792401 0.000000 2.356953 8.656298 8.675890 7.747750 8.715553 10.094460 5.000880 6.375523 3.766463 6.178200 5.499806 4.113403 5.385965 1.090997 9.024066 10.712623 7.129104 6.046841 3.603697 6.476162 5.182550 5.160281 1.777129 1.776849 0.000000 8.772779 4.758570 2.996044 3.488153 2.097485 2.735157 6.963741 4.559636 7.057432 5.810369 4.696702 6.048275 8.302239 8.941290 1.090003 4.035770 6.044256 4.010316 6.447802 8.305175 8.983338 8.866370 8.544274 8.677793 10.027407 0.000000 8.218547 4.969569 3.534512 4.000424 2.041000 4.000339 6.906759 4.619707 6.646830 6.000259 4.228556 5.414936 8.368839 8.048456 1.087397 5.417511 6.518836 3.260795 5.534538 8.595250 8.938651 8.905026 7.621615 7.662766 9.110159 1.789039 0.000000 7.161967 4.662537 2.903221 2.663898 2.101051 3.353740 5.588103 3.304740 5.507373 4.618095 3.172308 4.445748 6.994956 7.266999 1.090276 4.558597 5.088888 2.475949 4.809172 7.160926 7.700556 7.452397 6.807749 7.090264 8.344198 1.794298 1.786904 0.000000 8.167910 3.987058 2.946601 2.749828 4.259382 2.095815 5.512341 3.907860 6.463345 4.138505 5.144825 6.298211 6.221066 9.193782 4.645244 1.090750 3.514096 5.395442 7.242506 5.670612 6.944033 6.910247 9.111926 9.165098 10.200380 4.393305 5.719331 4.547092 0.000000 8.905786 3.253906 2.941156 3.583208 4.298778 2.097367 6.319002 4.705443 7.219915 4.990632 5.840973 7.004343 7.016312 9.888526 5.082912 1.091112 4.411036 6.002833 7.902162 6.469323 7.522736 7.877167 9.941809 9.685539 10.895510 4.821183 6.044898 5.326910 1.794296 0.000000 9.766098 4.577525 3.536638 3.980909 4.502534 2.038524 7.179555 5.317911 8.017084 5.787690 6.383430 7.662519 7.966333 10.650185 4.787960 1.087441 5.251650 6.382052 8.512271 7.430572 8.643020 8.680634 10.528301 10.522576 11.691574 4.190636 5.776941 5.021015 1.787806 1.786639 0.000000 C10H15O3PS2 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 0 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5344,.0369,.143;-2.1832,.5299,2.0705;-2.4998,-.1479,.2789;-1.3516,.2033,-.8245;-2.6876,-1.7342,.243;-3.7931,.3588,-.5183;2.1397,1.2725,-.3646;.0239,.1174,-.5547;2.7666,.0268,-.1253;.7603,1.2938,-.5734;.6272,-1.1082,-.3212;2.0037,-1.1464,-.1058;2.9235,2.5578,-.3933;4.9439,-1.7247,.3695;-2.8396,-2.4628,-1.0149;-4.0066,1.7707,-.8034;.2507,2.2328,-.7548;.0405,-2.0182,-.3095;2.4658,-2.1069,.0752;2.269,3.407,-.594;3.4297,2.7369,.5612;3.6974,2.534,-1.1679;4.6983,-2.3064,-.5197;4.4472,-2.1397,1.2471;6.0234,-1.7497,.5255;-3.7914,-2.2025,-1.478;-2.8234,-3.5157,-.7437;-2.009,-2.2316,-1.6822;-3.1973,2.1502,-1.4284;-4.0698,2.3346,.1285;-4.9523,1.8217,-1.3378; 0.7799026 0.1893742 0.1738042 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= 477 477 477 477 477 MxSgAt= 31 MxSgA2= 31. 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= 466 RedAO= T EigKep= 1.30D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 5.18D-07 NBFU= 465 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= 477 477 477 477 477 MxSgAt= 31 MxSgA2= 31. 1 2.10199298e-01 -2.07446834e-01 -1.83247554e+00 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 16 16 15 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009476043 0.004387311 -0.001742967 -0.003152012 -0.001954332 -0.015687605 0.000750896 -0.000207891 0.004411556 0.010780006 0.004190107 0.005177592 -0.000148659 -0.003825267 -0.003881624 0.005228579 -0.004440486 0.004508655 -0.000375961 0.003166339 -0.000879509 -0.010634948 -0.000623945 -0.000567267 0.001645568 -0.000062784 0.000524064 0.002027993 0.004567383 0.000238885 0.002039695 -0.004937561 0.001539410 -0.000651079 -0.006042987 0.000407627 -0.000822596 0.004501233 -0.000417569 -0.002522168 -0.008146400 0.000243781 0.002881451 -0.002914013 0.012606627 0.002060745 0.012450339 -0.003026583 0.001394419 -0.000186970 0.000127802 0.001763743 0.000539334 -0.000012608 -0.000111727 -0.000341955 -0.000029714 0.001179832 0.001298115 -0.000021184 -0.001012452 -0.000503358 -0.001725074 -0.001484125 -0.000222542 0.001413744 0.000762825 0.000034315 0.001607605 0.001312456 -0.000146513 -0.001272455 -0.001740812 0.000717709 -0.000345523 0.001301823 0.001583544 -0.001679830 -0.000211770 -0.001830604 -0.001148493 -0.002388085 0.001553413 -0.001487354 -0.002094459 -0.000733445 0.001408710 0.000264208 -0.001226684 -0.001425499 0.001432655 -0.000641402 0.001134801 0.015687605 0.003841133 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1753.85705102606 -1753.85705211628 -0.000001090215 -1753.85705212340 -0.000000007128 -1753.85705212768 -0.000000004273 -1753.85705212791 -0.000000000231 -1753.85705212805 -0.000000000141 -1753.85705212802 0.000000000033 -1753.85705212805 -0.000000000036 -1753.85705213 8 1.749582715620e+03 -7.195482440351e+03 2.166417294945e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415103721 LenY= 1414870915 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) PT33483.900S Wed Sep 4 18:54:44 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S P O O O C C C C C C C C C C H H H H H H H H H H H H H H H -0.600041 -0.228449 0.159248 -0.182685 -0.105637 -0.237824 0.414409 -0.748885 -0.067446 -0.573547 0.646514 0.245513 -0.308734 -0.545110 -0.403954 -0.286272 0.159173 0.181191 0.178360 0.165099 0.184403 0.181056 0.203799 0.205038 0.207340 0.192839 0.188472 0.198003 0.193396 0.196276 0.188455 -0.00000 -88.85440 -88.81747 -77.21360 -19.17575 -19.16970 -19.16903 -10.24358 -10.22624 -10.22537 -10.21215 -10.19535 -10.19087 -10.18311 -10.18117 -10.17952 -10.16390 -7.94036 -7.90547 -6.69378 -5.90431 -5.90021 -5.89452 -5.87003 -5.86205 -5.86190 -4.85637 -4.85580 -4.85383 -1.11272 -1.06017 -1.04934 -0.87700 -0.80602 -0.78236 -0.77138 -0.73934 -0.71166 -0.70063 -0.69500 -0.66272 -0.62167 -0.60544 -0.56490 -0.54232 -0.52877 -0.49736 -0.49508 -0.48393 -0.46991 -0.46371 -0.45388 -0.44925 -0.44708 -0.43152 -0.42020 -0.41900 -0.41069 -0.40014 -0.39243 -0.38383 -0.37378 -0.36213 -0.35871 -0.35454 -0.34601 -0.33642 -0.32497 -0.31983 -0.28902 -0.26306 -0.25798 -0.25734 -0.21532 -0.02260 -0.01993 -0.00192 0.00504 0.01220 0.01356 0.01973 0.02400 0.03293 0.03578 0.03732 0.04228 0.04548 0.04876 0.04995 0.05243 0.05553 0.06244 0.06482 0.07049 0.07401 0.07655 0.07871 0.08370 0.08436 0.09285 0.09558 0.09905 0.10196 0.10795 0.10921 0.10970 0.11784 0.11916 0.12403 0.12944 0.13007 0.13487 0.13868 0.14447 0.14850 0.14954 0.15419 0.15622 0.16296 0.16441 0.17141 0.17709 0.18118 0.18452 0.18903 0.19285 0.19732 0.19948 0.20091 0.20152 0.20844 0.21175 0.21396 0.21956 0.22008 0.22410 0.22827 0.23689 0.24110 0.24198 0.24357 0.25214 0.25405 0.25635 0.26345 0.27084 0.27271 0.27756 0.28473 0.28633 0.29091 0.29759 0.30200 0.30343 0.31307 0.31681 0.31775 0.32097 0.32593 0.33240 0.33674 0.34173 0.34500 0.35257 0.35489 0.35894 0.36659 0.37205 0.37510 0.38801 0.38954 0.39750 0.40033 0.40686 0.41179 0.41724 0.43344 0.44224 0.45908 0.46368 0.47077 0.47874 0.48784 0.49791 0.50400 0.51688 0.52688 0.53953 0.54606 0.55642 0.55989 0.56747 0.58056 0.58877 0.60019 0.60420 0.60898 0.61294 0.62136 0.62278 0.63071 0.64792 0.64814 0.65737 0.66400 0.66645 0.67081 0.67870 0.68067 0.68986 0.69730 0.69998 0.70782 0.71955 0.72411 0.72883 0.73451 0.74434 0.76311 0.76989 0.78848 0.78968 0.79530 0.81509 0.83270 0.83650 0.83971 0.84671 0.85356 0.86001 0.86735 0.87569 0.89426 0.91030 0.91414 0.92034 0.92791 0.93521 0.94770 0.95314 0.96407 0.97314 0.98527 0.98747 0.99955 1.00873 1.01674 1.02465 1.03397 1.04051 1.04669 1.05945 1.09234 1.10419 1.10948 1.11401 1.11718 1.12366 1.13448 1.16888 1.17549 1.18884 1.19978 1.20997 1.24331 1.25265 1.26905 1.27508 1.29845 1.31400 1.33389 1.35374 1.37871 1.38587 1.42534 1.44050 1.44962 1.45618 1.46316 1.46910 1.49037 1.50630 1.51400 1.53529 1.54257 1.54627 1.56032 1.56526 1.57159 1.57950 1.58471 1.59161 1.59971 1.60472 1.61412 1.61895 1.63487 1.64463 1.65913 1.66590 1.68084 1.68388 1.69031 1.69585 1.70514 1.71406 1.73460 1.74426 1.75262 1.75913 1.77608 1.78770 1.79841 1.80474 1.80990 1.81665 1.81919 1.85876 1.88182 1.89597 1.91423 1.92194 1.93426 1.95199 1.96664 1.97156 1.97941 1.99334 2.01522 2.02692 2.02836 2.03380 2.04214 2.06652 2.07866 2.11311 2.12349 2.14769 2.16010 2.16900 2.17704 2.19599 2.19715 2.21018 2.24619 2.25225 2.28986 2.31007 2.36827 2.39963 2.41544 2.43857 2.45288 2.46107 2.47396 2.49707 2.50050 2.50215 2.51623 2.52313 2.53010 2.53582 2.54447 2.55213 2.57307 2.58416 2.58807 2.59956 2.62832 2.64523 2.66186 2.68678 2.69059 2.69842 2.72485 2.74868 2.76504 2.77156 2.78964 2.79493 2.80565 2.81600 2.83210 2.84888 2.87876 2.90541 2.91577 2.93511 2.94468 2.95142 2.96021 2.97123 2.99266 3.02641 3.04101 3.05597 3.07317 3.08786 3.10082 3.10825 3.17013 3.18110 3.22091 3.24134 3.27442 3.29545 3.37511 3.41379 3.42273 3.44963 3.56485 3.63047 3.67326 3.74523 3.75173 3.78835 3.79420 3.79465 3.80970 3.81388 3.82137 3.89012 3.97292 4.00848 4.08972 4.14531 4.18033 4.34021 4.84429 5.00947 5.02784 5.04209 5.09377 5.10163 5.22142 5.43253 5.46258 5.64671 7.22734 7.98040 7.99924 13.94576 13.96167 14.02666 17.32282 17.36059 17.37987 17.48967 17.53137 17.54418 23.55551 23.90364 23.90856 23.91549 23.91849 23.92586 23.98728 24.04200 24.09613 24.17920 49.88136 49.88805 49.92978 163.34138 189.17231 189.18487 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 30 31 S S P O O O C C C C C C C C C C H H H H H H H H H H H H H H H -0.623554 -0.203425 0.121182 -0.221253 -0.130768 -0.250976 0.576702 -0.561026 -0.114557 -0.676133 0.517264 0.199783 -0.291544 -0.538827 -0.399291 -0.267891 0.164172 0.186541 0.181366 0.166525 0.182733 0.183765 0.204854 0.206029 0.207995 0.195007 0.193134 0.204601 0.198106 0.198347 0.191139 -0.00000 3.81635283e-01 -7.09462941e-01 -2.15075467e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9700 -1.8033 -5.4667 5.8376 -107.2633 -97.2860 -128.1335 -11.2872 16.6293 -0.3100 3.6309 13.6083 -17.2392 -11.2872 16.6293 -0.3100 -23.5573 -18.3507 -23.1866 -16.3913 -29.1835 -40.6988 -5.8033 -5.1978 -24.1515 -9.0515 -6083.1930 -1243.8963 -715.4081 -371.9960 251.1866 12.6818 4.7240 76.4845 1.1300 -1083.4719 -1241.8201 -335.9955 -30.9900 67.0906 -0.0642 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1753.8570521 8.612E-9 1.027E-5 1.1976599,9.6583891,-10.8560491,11.3031845,9.3575577,-6.2193466 C01 [X(C10H15O3P1S2)] -0.3522627 -0.0129296 2.2694653 -0.000002090 0.000004327 0.000000831 0.000002763 -0.000013397 0.000015924 0.000004352 -0.000021165 -0.000046777 -0.000007964 0.000000223 0.000021068 -0.000006773 -0.000005606 0.000034088 0.000005598 0.000025348 0.000004930 0.000012411 0.000004675 -0.000004041 -0.000006246 -0.000003911 -0.000005206 0.000003022 -0.000004350 0.000000011 -0.000006861 0.000005375 -0.000006277 0.000003370 0.000003134 0.000002596 -0.000007502 0.000005500 0.000003839 -0.000001447 0.000004704 -0.000009203 -0.000004989 0.000007636 0.000007791 -0.000003911 0.000002669 -0.000025472 0.000004965 -0.000032099 -0.000002447 0.000004573 -0.000001661 -0.000007906 0.000004535 0.000003378 0.000008390 -0.000003197 0.000004256 0.000007745 0.000005191 -0.000000578 -0.000010608 0.000003782 -0.000003121 -0.000007530 0.000003811 0.000004596 -0.000009001 -0.000003073 0.000008072 0.000008233 -0.000002314 0.000002760 0.000009435 -0.000002911 0.000007400 0.000007459 -0.000002476 0.000001009 0.000009141 -0.000003428 0.000000662 0.000012497 -0.000003663 0.000003379 0.000008724 0.000002908 -0.000001559 -0.000009546 0.000002867 -0.000007341 -0.000009464 0.000004697 -0.000004314 -0.000009223 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5392,-.2351,-.1566;2.1444,.1186,-2.2277;2.4902,.0733,-.3177;1.3062,.6711,.6308;2.796,-1.4,.2197;3.7324,.903,.2594;-2.25,1.2734,-.1007;-.0558,.401,.4204;-2.7788,-.0267,.0779;-.8786,1.4633,.0725;-.5627,-.8766,.5978;-1.9299,-1.0844,.4237;-3.1283,2.4384,-.4732;-4.8127,-2.0023,.1957;2.9877,-1.6758,1.6421;3.8361,2.3439,.0766;-.443,2.4465,-.0615;.0907,-1.6962,.8692;-2.3165,-2.0841,.5644;-2.5417,3.3536,-.5623;-3.6354,2.2653,-1.4283;-3.9072,2.605,.2785;-4.5345,-2.2499,1.2207;-4.276,-2.6371,-.5101;-5.8853,-2.1565,.0698;3.9118,-1.211,1.9857;3.0537,-2.7583,1.7211;2.1344,-1.3067,2.2116;2.9934,2.8413,.5585;3.8676,2.5843,-.9872;4.769,2.6333,.5546; Gaussian 16 GINC-HAMILTON11 ALCAMI Optimization Fenthion CONF9 water EM64L-G16RevC.01 87 C1[X(C10H15O3PS2)] 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 0 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5392,-.2351,-.1566;2.1444,.1186,-2.2277;2.4902,.0733,-.3177;1.3062,.6711,.6308;2.796,-1.4,.2197;3.7324,.903,.2594;-2.25,1.2734,-.1007;-.0558,.401,.4204;-2.7788,-.0267,.0779;-.8786,1.4633,.0725;-.5627,-.8766,.5978;-1.9299,-1.0844,.4237;-3.1283,2.4384,-.4732;-4.8127,-2.0023,.1957;2.9877,-1.6758,1.6421;3.8361,2.3439,.0766;-.443,2.4465,-.0615;.0907,-1.6962,.8692;-2.3165,-2.0841,.5644;-2.5417,3.3536,-.5623;-3.6354,2.2653,-1.4283;-3.9072,2.605,.2785;-4.5345,-2.2499,1.2207;-4.276,-2.6371,-.5101;-5.8853,-2.1565,.0698;3.9118,-1.211,1.9857;3.0537,-2.7583,1.7211;2.1344,-1.3067,2.2116;2.9934,2.8413,.5585;3.8676,2.5843,-.9872;4.769,2.6333,.5546; Optimization Fenthion CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 5 6 7 7 7 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 9 14 3 4 5 6 8 15 16 9 10 13 10 11 12 17 12 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.7881 1.8226 1.9415 1.6306 1.5979 1.6015 1.4043 1.4616 1.4561 1.4149 1.3953 1.5057 1.388 1.3858 1.3996 1.0837 1.3939 1.0828 1.0811 1.0908 1.0952 1.0952 1.0906 1.0905 1.091 1.09 1.0874 1.0903 1.0907 1.0911 1.0874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A50 A51 A52 9 2 2 2 4 4 5 3 3 3 9 9 10 4 4 10 1 1 7 7 7 8 8 8 12 9 9 11 7 7 7 20 20 21 1 1 1 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 1 3 3 3 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 4 5 6 5 6 6 8 15 16 10 13 13 10 11 11 7 12 12 8 17 17 12 18 18 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 103.6114 115.7492 112.7333 118.724 106.3415 99.4196 102.0051 123.127 121.7636 121.5095 118.4734 121.6103 119.9161 117.7271 120.8544 121.3863 117.2891 122.7856 119.9253 120.6383 120.2123 119.1492 118.6996 120.6118 120.6883 120.8757 120.9369 118.1874 110.8375 111.3186 111.2695 108.0806 108.1103 107.0608 111.3204 111.4374 105.2035 110.5285 109.0971 109.0765 109.7203 105.4549 109.9899 110.4985 110.7659 110.281 109.9213 110.0242 105.6196 110.6454 110.3249 110.1902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 14 9 9 9 2 5 6 2 4 6 2 4 5 3 3 3 3 3 3 3 3 10 10 13 13 9 9 13 13 9 9 9 10 10 10 4 4 11 11 4 4 10 10 1 1 7 7 8 8 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 14 14 14 4 4 4 5 5 5 6 6 6 8 8 15 15 15 16 16 16 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 12 23 24 25 8 8 8 15 15 15 16 16 16 10 11 26 27 28 29 30 31 1 12 1 12 8 17 8 17 20 21 22 20 21 22 7 17 7 17 12 18 12 18 11 19 11 19 9 19 9 19 -178.7566 1.2592 61.3943 -62.5 179.4292 42.8467 -83.2059 171.2273 -175.4814 -47.6235 56.0694 59.0018 -67.3743 -176.4528 -114.7998 67.2352 -67.7897 173.194 54.2956 61.5389 -60.55 -179.4525 -179.8239 0.1608 -0.0043 179.9804 -0.403 179.7317 179.7743 -0.0911 179.8396 -59.8288 59.5033 -0.3434 119.9882 -120.6797 -177.5326 2.3342 0.421 -179.7123 177.7098 -2.1056 -0.1801 -179.9955 -179.9445 -0.0279 0.0716 179.9882 -0.0649 -179.9837 179.7504 -0.1684 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00148 0.00192 0.00213 0.00468 0.00517 0.00552 0.00688 0.01369 0.01566 0.01731 0.01815 0.01971 0.02128 0.02388 0.02500 0.02629 0.02704 0.02722 0.05560 0.05772 0.07819 0.07925 0.08269 0.08274 0.08304 0.08316 0.10602 0.10676 0.10747 0.11299 0.11615 0.12006 0.12116 0.12324 0.12423 0.13293 0.13452 0.13798 0.14303 0.14452 0.14898 0.15198 0.15833 0.16191 0.17682 0.18131 0.18560 0.18709 0.18818 0.18865 0.19422 0.20389 0.20877 0.21421 0.22106 0.22995 0.26342 0.27421 0.29834 0.30646 0.31046 0.32427 0.32724 0.32915 0.33809 0.33820 0.33891 0.34072 0.34131 0.34381 0.34433 0.34518 0.34684 0.35432 0.35508 0.35657 0.35976 0.36373 0.37423 0.38931 0.39890 0.41375 0.45227 0.46294 0.46614 0.49300 0.51218 Angle between quadratic step and forces= 77.39 degrees. 1 2 0.00034349 0.00000016 0.00000015 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 R30 R31 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 A50 A51 A52 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 3.37897 3.44428 3.66898 3.08145 3.01953 3.02639 2.65379 2.76198 2.75171 2.67374 2.63671 2.84540 2.62303 2.61884 2.64491 2.04795 2.63403 2.04618 2.04293 2.06123 2.06955 2.06960 2.06090 2.06078 2.06168 2.05981 2.05488 2.06032 2.06122 2.06190 2.05497 1.80836 2.02021 1.96757 2.07212 1.85601 1.73520 1.78033 2.14897 2.12518 2.12074 2.06775 2.12250 2.09293 2.05472 2.10931 2.11859 2.04708 2.14301 2.09309 2.10554 2.09810 2.07955 2.07170 2.10507 2.10641 2.10968 2.11075 2.06276 1.93448 1.94288 1.94202 1.88636 1.88688 1.86856 1.94291 1.94495 1.83615 1.92909 1.90410 1.90374 1.91498 1.84053 1.91969 1.92856 1.93323 1.92477 1.91849 1.92028 1.84341 1.93113 1.92553 1.92318 -3.11989 0.02198 1.07153 -1.09083 3.13163 0.74782 -1.45222 2.98848 -3.06273 -0.83119 0.97860 1.02978 -1.17590 -3.07968 -2.00364 1.17347 -1.18315 3.02281 0.94764 1.07406 -1.05680 -3.13204 -3.13852 0.00281 -0.00008 3.14125 -0.00703 3.13691 3.13765 -0.00159 3.13879 -1.04421 1.03853 -0.00599 2.09419 -2.10626 -3.09853 0.04074 0.00735 -3.13657 3.10162 -0.03675 -0.00314 -3.14151 -3.14062 -0.00049 0.00125 3.14139 -0.00113 -3.14131 3.13724 -0.00294 0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00002 -0.00002 0.00001 -0.00001 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 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 3.37898 3.44428 3.66889 3.08155 3.01953 3.02643 2.65380 2.76186 2.75161 2.67376 2.63669 2.84541 2.62304 2.61883 2.64489 2.04795 2.63404 2.04618 2.04293 2.06123 2.06955 2.06960 2.06090 2.06078 2.06168 2.05982 2.05489 2.06034 2.06123 2.06191 2.05497 1.80836 2.02026 1.96759 2.07216 1.85592 1.73515 1.78032 2.14886 2.12524 2.12079 2.06775 2.12248 2.09294 2.05476 2.10925 2.11861 2.04707 2.14301 2.09310 2.10552 2.09813 2.07954 2.07169 2.10503 2.10646 2.10966 2.11075 2.06277 1.93447 1.94286 1.94202 1.88638 1.88689 1.86857 1.94292 1.94494 1.83615 1.92907 1.90411 1.90375 1.91506 1.84056 1.91969 1.92852 1.93318 1.92474 1.91850 1.92033 1.84344 1.93108 1.92552 1.92314 -3.11984 0.02199 1.07156 -1.09079 3.13167 0.74765 -1.45239 2.98835 -3.06265 -0.83109 0.97862 1.02956 -1.17617 -3.07984 -2.00340 1.17372 -1.18216 3.02378 0.94862 1.07453 -1.05631 -3.13155 -3.13855 0.00280 -0.00010 3.14126 -0.00703 3.13691 3.13765 -0.00159 3.13876 -1.04424 1.03850 -0.00601 2.09417 -2.10627 -3.09852 0.04075 0.00735 -3.13657 3.10160 -0.03674 -0.00316 -3.14150 -3.14060 -0.00047 0.00124 3.14137 -0.00111 -3.14129 3.13723 -0.00295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.001992 0.000343 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.224249e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 482 A 466 A 466 738 482 73 73 1525.6443547889 31 31 31 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 -0.0317168832 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.006081 0.000000 7.037954 1.941540 0.000000 5.967368 3.029741 1.630635 0.000000 7.436690 2.953047 1.597866 2.584248 0.000000 8.359922 3.053364 1.601495 2.465473 2.486462 0.000000 2.742070 5.016868 4.894550 3.680283 5.719505 6.004732 0.000000 4.564930 3.454450 2.670952 1.404324 3.378868 3.824728 2.418156 0.000000 1.788076 5.438331 5.284781 4.180917 5.743297 6.579838 1.414883 2.777660 0.000000 4.041882 4.029676 3.665113 2.390113 4.660854 4.648739 1.395286 1.388049 2.414764 0.000000 4.097997 4.037576 3.325678 2.426698 3.420198 4.661468 2.820928 1.385832 2.429839 2.418855 0.000000 2.804728 5.007709 4.628920 3.687374 4.740861 6.003238 2.436529 2.391366 1.399624 2.778353 1.393867 0.000000 3.039407 6.021764 6.097929 4.899663 7.093042 7.068516 1.505723 3.793407 2.549974 2.511892 4.326477 3.827560 0.000000 1.822636 7.666290 7.609391 6.691505 7.632526 9.025714 4.169554 5.334234 2.837805 5.244253 4.414905 3.033938 4.796225 0.000000 7.871801 4.348187 2.673606 3.059112 1.461577 3.019425 6.258523 3.881789 6.198337 5.221698 3.786072 5.100697 7.668531 7.940026 0.000000 8.766493 3.622712 2.668845 3.083204 3.888369 1.456143 6.182115 4.363489 7.026925 4.796273 5.476529 6.717189 6.986736 9.680130 4.396460 0.000000 4.896823 4.099567 3.781684 2.586733 5.036520 4.463154 2.154785 2.136952 3.404794 1.083729 3.390008 3.861825 2.716694 6.241164 5.627244 4.282573 0.000000 4.962223 4.135502 3.208977 2.671769 2.797921 4.515535 3.903693 2.149697 3.412927 3.399585 1.082790 2.157744 5.409179 4.958880 2.998354 5.565877 4.279464 0.000000 2.979828 5.705005 5.341939 4.551825 5.169572 6.753170 3.423427 3.362614 2.164120 3.859230 2.129589 1.081074 4.710462 2.524588 5.427925 7.596034 4.942526 2.457238 0.000000 4.127128 5.932894 6.011649 4.840016 7.190298 6.785702 2.150673 3.982935 3.448585 2.596563 4.812184 4.587191 1.090756 5.866646 7.792881 6.488798 2.340550 5.871982 5.557807 0.000000 2.947179 6.217221 6.600037 5.585754 7.583791 7.680447 2.159995 4.439279 2.873255 3.239674 4.839241 4.190340 1.095159 4.715480 8.296098 7.621975 3.477395 5.903947 4.962645 1.769347 0.000000 2.941907 7.006089 6.905832 5.571611 7.808749 7.826913 2.159406 4.439708 2.870411 3.243131 4.838288 4.188327 1.095186 4.696153 8.229432 7.750304 3.484420 5.901919 4.959827 1.769701 1.761414 0.000000 2.440651 7.880946 7.557106 6.556932 7.447207 8.899835 4.402138 5.265596 3.054667 5.335891 4.248474 2.962699 5.179431 1.090581 7.555801 9.616606 6.359333 4.671475 2.319032 6.208854 5.311589 4.985116 0.000000 2.442153 7.194875 7.291428 6.588410 7.216457 8.789800 4.423202 5.282671 3.066200 5.356826 4.256319 2.964357 5.203770 1.090517 7.636632 9.537408 6.382560 4.675112 2.302233 6.236965 5.028647 5.313942 1.792401 0.000000 2.356953 8.656298 8.675890 7.747750 8.715553 10.094460 5.000880 6.375523 3.766463 6.178200 5.499806 4.113403 5.385965 1.090997 9.024066 10.712623 7.129104 6.046841 3.603697 6.476162 5.182550 5.160281 1.777129 1.776849 0.000000 8.772779 4.758570 2.996044 3.488153 2.097485 2.735157 6.963741 4.559636 7.057432 5.810369 4.696702 6.048275 8.302239 8.941290 1.090003 4.035770 6.044256 4.010316 6.447802 8.305175 8.983338 8.866370 8.544274 8.677793 10.027407 0.000000 8.218547 4.969569 3.534512 4.000424 2.041000 4.000339 6.906759 4.619707 6.646830 6.000259 4.228556 5.414936 8.368839 8.048456 1.087397 5.417511 6.518836 3.260795 5.534538 8.595250 8.938651 8.905026 7.621615 7.662766 9.110159 1.789039 0.000000 7.161967 4.662537 2.903221 2.663898 2.101051 3.353740 5.588103 3.304740 5.507373 4.618095 3.172308 4.445748 6.994956 7.266999 1.090276 4.558597 5.088888 2.475949 4.809172 7.160926 7.700556 7.452397 6.807749 7.090264 8.344198 1.794298 1.786904 0.000000 8.167910 3.987058 2.946601 2.749828 4.259382 2.095815 5.512341 3.907860 6.463345 4.138505 5.144825 6.298211 6.221066 9.193782 4.645244 1.090750 3.514096 5.395442 7.242506 5.670612 6.944033 6.910247 9.111926 9.165098 10.200380 4.393305 5.719331 4.547092 0.000000 8.905786 3.253906 2.941156 3.583208 4.298778 2.097367 6.319002 4.705443 7.219915 4.990632 5.840973 7.004343 7.016312 9.888526 5.082912 1.091112 4.411036 6.002833 7.902162 6.469323 7.522736 7.877167 9.941809 9.685539 10.895510 4.821183 6.044898 5.326910 1.794296 0.000000 9.766098 4.577525 3.536638 3.980909 4.502534 2.038524 7.179555 5.317911 8.017084 5.787690 6.383430 7.662519 7.966333 10.650185 4.787960 1.087441 5.251650 6.382052 8.512271 7.430572 8.643020 8.680634 10.528301 10.522576 11.691574 4.190636 5.776941 5.021015 1.787806 1.786639 0.000000 C10H15O3PS2 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 0 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5344,.0369,.143;-2.1832,.5299,2.0705;-2.4998,-.1479,.2789;-1.3516,.2033,-.8245;-2.6876,-1.7342,.243;-3.7931,.3588,-.5183;2.1397,1.2725,-.3646;.0239,.1174,-.5547;2.7666,.0268,-.1253;.7603,1.2938,-.5734;.6272,-1.1082,-.3212;2.0037,-1.1464,-.1058;2.9235,2.5578,-.3933;4.9439,-1.7247,.3695;-2.8396,-2.4628,-1.0149;-4.0066,1.7707,-.8034;.2507,2.2328,-.7548;.0405,-2.0182,-.3095;2.4658,-2.1069,.0752;2.269,3.407,-.594;3.4297,2.7369,.5612;3.6974,2.534,-1.1679;4.6983,-2.3064,-.5197;4.4472,-2.1397,1.2471;6.0234,-1.7497,.5255;-3.7914,-2.2025,-1.478;-2.8234,-3.5157,-.7437;-2.009,-2.2316,-1.6822;-3.1973,2.1502,-1.4284;-4.0698,2.3346,.1285;-4.9523,1.8217,-1.3378; 0.7799026 0.1893742 0.1738042 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= 466 RedAO= T EigKep= 1.30D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 5.18D-07 NBFU= 465 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= 477 477 477 477 477 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1753.85705212822 -1753.85705213 1 1.749582715540e+03 -7.195482439657e+03 2.166417294331e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415103721 LenY= 1414870915 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9582 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.98D-14 1.04D-09 XBig12= 2.39D+02 8.71D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.98D-14 1.04D-09 XBig12= 3.42D+01 1.08D+00. 93 vectors produced by pass 2 Test12= 2.98D-14 1.04D-09 XBig12= 3.71D-01 1.09D-01. 93 vectors produced by pass 3 Test12= 2.98D-14 1.04D-09 XBig12= 1.54D-03 4.95D-03. 93 vectors produced by pass 4 Test12= 2.98D-14 1.04D-09 XBig12= 8.32D-06 2.95D-04. 84 vectors produced by pass 5 Test12= 2.98D-14 1.04D-09 XBig12= 1.61D-08 7.90D-06. 28 vectors produced by pass 6 Test12= 2.98D-14 1.04D-09 XBig12= 2.40D-11 3.42D-07. 3 vectors produced by pass 7 Test12= 2.98D-14 1.04D-09 XBig12= 3.40D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 580 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.120 -5.057 282.099 16.707 0.892 222.760 327.135 0.425 294.728 22.245 3.651 242.527 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT22591.200S Wed Sep 4 19:41:59 2024 -88.85440 -88.81747 -77.21360 -19.17575 -19.16970 -19.16903 -10.24358 -10.22624 -10.22537 -10.21215 -10.19535 -10.19087 -10.18311 -10.18117 -10.17952 -10.16390 -7.94036 -7.90547 -6.69378 -5.90431 -5.90021 -5.89452 -5.87003 -5.86205 -5.86190 -4.85637 -4.85580 -4.85383 -1.11272 -1.06017 -1.04934 -0.87700 -0.80602 -0.78236 -0.77138 -0.73934 -0.71166 -0.70063 -0.69500 -0.66272 -0.62167 -0.60544 -0.56490 -0.54232 -0.52877 -0.49736 -0.49508 -0.48393 -0.46991 -0.46371 -0.45388 -0.44925 -0.44708 -0.43152 -0.42020 -0.41900 -0.41069 -0.40014 -0.39243 -0.38383 -0.37378 -0.36213 -0.35871 -0.35454 -0.34601 -0.33642 -0.32497 -0.31983 -0.28902 -0.26306 -0.25798 -0.25734 -0.21532 -0.02260 -0.01993 -0.00192 0.00504 0.01220 0.01356 0.01973 0.02400 0.03293 0.03578 0.03732 0.04228 0.04548 0.04876 0.04995 0.05243 0.05553 0.06244 0.06482 0.07049 0.07401 0.07655 0.07871 0.08370 0.08436 0.09285 0.09558 0.09905 0.10196 0.10795 0.10921 0.10970 0.11784 0.11916 0.12403 0.12944 0.13007 0.13487 0.13868 0.14447 0.14850 0.14954 0.15419 0.15622 0.16296 0.16441 0.17141 0.17709 0.18118 0.18452 0.18903 0.19285 0.19732 0.19948 0.20091 0.20152 0.20844 0.21175 0.21396 0.21956 0.22008 0.22410 0.22827 0.23689 0.24110 0.24198 0.24357 0.25214 0.25405 0.25635 0.26345 0.27084 0.27271 0.27756 0.28473 0.28633 0.29091 0.29759 0.30200 0.30343 0.31307 0.31681 0.31775 0.32097 0.32593 0.33240 0.33674 0.34173 0.34500 0.35257 0.35489 0.35894 0.36659 0.37205 0.37510 0.38801 0.38954 0.39750 0.40033 0.40686 0.41179 0.41724 0.43344 0.44224 0.45908 0.46368 0.47077 0.47874 0.48784 0.49791 0.50400 0.51688 0.52688 0.53953 0.54606 0.55642 0.55989 0.56747 0.58056 0.58877 0.60019 0.60420 0.60898 0.61294 0.62136 0.62278 0.63071 0.64792 0.64814 0.65737 0.66400 0.66645 0.67081 0.67870 0.68067 0.68986 0.69730 0.69998 0.70782 0.71955 0.72411 0.72883 0.73451 0.74434 0.76311 0.76989 0.78848 0.78968 0.79530 0.81509 0.83270 0.83650 0.83971 0.84671 0.85356 0.86001 0.86735 0.87569 0.89426 0.91030 0.91414 0.92034 0.92791 0.93521 0.94770 0.95314 0.96407 0.97314 0.98527 0.98747 0.99955 1.00873 1.01674 1.02465 1.03397 1.04051 1.04669 1.05945 1.09234 1.10419 1.10948 1.11401 1.11718 1.12366 1.13448 1.16888 1.17549 1.18884 1.19978 1.20997 1.24331 1.25265 1.26905 1.27508 1.29845 1.31400 1.33389 1.35374 1.37871 1.38587 1.42534 1.44050 1.44962 1.45618 1.46316 1.46910 1.49037 1.50630 1.51400 1.53529 1.54257 1.54627 1.56032 1.56526 1.57159 1.57950 1.58471 1.59161 1.59971 1.60472 1.61412 1.61895 1.63487 1.64463 1.65913 1.66590 1.68084 1.68388 1.69031 1.69585 1.70514 1.71406 1.73460 1.74426 1.75262 1.75913 1.77608 1.78770 1.79841 1.80474 1.80990 1.81665 1.81919 1.85876 1.88182 1.89597 1.91423 1.92194 1.93426 1.95199 1.96664 1.97156 1.97941 1.99334 2.01522 2.02692 2.02836 2.03380 2.04214 2.06652 2.07866 2.11311 2.12349 2.14769 2.16010 2.16900 2.17704 2.19599 2.19715 2.21018 2.24619 2.25225 2.28986 2.31007 2.36827 2.39963 2.41544 2.43857 2.45288 2.46107 2.47396 2.49707 2.50050 2.50215 2.51623 2.52313 2.53010 2.53582 2.54447 2.55213 2.57307 2.58416 2.58807 2.59956 2.62832 2.64523 2.66186 2.68678 2.69059 2.69842 2.72485 2.74868 2.76504 2.77156 2.78964 2.79493 2.80565 2.81600 2.83210 2.84888 2.87876 2.90541 2.91577 2.93511 2.94468 2.95142 2.96021 2.97123 2.99266 3.02641 3.04101 3.05597 3.07317 3.08786 3.10082 3.10825 3.17013 3.18110 3.22091 3.24134 3.27442 3.29545 3.37511 3.41379 3.42273 3.44963 3.56485 3.63047 3.67326 3.74523 3.75173 3.78835 3.79421 3.79465 3.80970 3.81388 3.82137 3.89012 3.97292 4.00848 4.08972 4.14531 4.18033 4.34021 4.84429 5.00947 5.02784 5.04209 5.09377 5.10163 5.22142 5.43253 5.46258 5.64671 7.22734 7.98040 7.99924 13.94576 13.96167 14.02666 17.32282 17.36059 17.37987 17.48967 17.53137 17.54418 23.55551 23.90364 23.90856 23.91549 23.91849 23.92586 23.98728 24.04201 24.09613 24.17920 49.88136 49.88805 49.92978 163.34138 189.17231 189.18487 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 30 31 S S P O O O C C C C C C C C C C H H H H H H H H H H H H H H H -0.623554 -0.203425 0.121182 -0.221253 -0.130768 -0.250976 0.576702 -0.561027 -0.114557 -0.676133 0.517264 0.199783 -0.291544 -0.538827 -0.399291 -0.267891 0.164172 0.186541 0.181366 0.166525 0.182733 0.183765 0.204854 0.206029 0.207995 0.195007 0.193134 0.204601 0.198106 0.198347 0.191139 -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 S S P O O O C C C C C C C C C C -0.623554 -0.203425 0.121182 -0.221253 -0.130768 -0.250976 0.576702 -0.561027 -0.114557 -0.511961 0.703805 0.381149 0.241479 0.080052 0.193451 0.319701 -0.00000 3.81635814e-01 -7.09462681e-01 -2.15075421e+00 3.25119692e+02 -5.05733608e+00 2.82098927e+02 1.67071445e+01 8.91574687e-01 2.22759736e+02 -0.0009 0.0003 0.0015 6.9652 8.4743 10.3452 25.8151 40.0406 51.2937 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 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3631 39.9835 51.2001 66.8086 77.7462 97.8425 114.8191 121.0044 122.8709 152.2373 168.4256 182.4657 201.0348 213.8161 237.8470 253.0109 272.0462 290.9754 307.3536 347.1381 361.8998 397.7903 426.8184 449.3654 452.0243 510.7506 535.7282 574.5548 602.0059 647.7592 695.4523 707.2137 734.6708 779.6939 793.0985 819.1762 830.0953 890.9093 957.5407 980.2730 982.5147 994.7934 1002.0892 1023.5144 1030.8364 1054.2220 1069.0742 1163.5630 1168.5119 1169.7201 1187.6699 1191.1211 1202.6381 1258.8668 1308.0138 1313.8850 1363.0768 1409.6966 1432.9956 1454.5549 1464.8136 1466.9298 1467.4905 1469.2031 1473.7589 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1753.8570521 7.914E-9 1.027E-5 0.2394669 0.2584694 -1753.5985828 -1753.5976386 -1753.6663976 1.1976595,9.6583878,-10.8560473,11.3031836,9.3575565,-6.2193465 C01 [X(C10H15O3P1S2)] -0.3522633 -0.0129295 2.2694648 -0.7347499 -0.2649457 -0.0029477 -0.0870101 0.0631241 -0.0605136 -0.0769529 -0.0915752 -0.1488887 -0.6561887 -0.045106 -0.1452633 0.0439084 -0.5537163 0.0276199 0.048387 -0.021736 -1.4805278 3.4478293 0.2947625 0.346888 -0.4536366 2.8038945 -0.4452507 -0.1755657 0.0517283 4.0179608 -3.0334949 -0.0237973 0.2831449 0.1487002 -0.7656116 -0.1014799 0.4153811 -0.1758799 -1.1674026 -0.9277915 0.2026605 -0.2681198 0.4072427 -1.5108344 0.7799816 -0.289998 0.7198063 -1.8786304 -1.4621017 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0.000007633 0.000007788 -0.000003911 0.000002671 -0.000025479 0.000004962 -0.000032099 -0.000002448 0.000004577 -0.000001657 -0.000007906 0.000004539 0.000003375 0.000008391 -0.000003193 0.000004259 0.000007744 0.000005189 -0.000000578 -0.000010608 0.000003784 -0.000003120 -0.000007527 0.000003812 0.000004597 -0.000009002 -0.000003073 0.000008072 0.000008233 -0.000002315 0.000002760 0.000009436 -0.000002912 0.000007399 0.000007459 -0.000002474 0.000001009 0.000009142 -0.000003428 0.000000661 0.000012498 -0.000003665 0.000003380 0.000008726 0.000002907 -0.000001559 -0.000009545 0.000002867 -0.000007342 -0.000009467 0.000004698 -0.000004314 -0.000009222 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5392,-.2351,-.1566;2.1444,.1186,-2.2277;2.4902,.0733,-.3177;1.3062,.6711,.6308;2.796,-1.4,.2197;3.7324,.903,.2594;-2.25,1.2734,-.1007;-.0558,.401,.4204;-2.7788,-.0267,.0779;-.8786,1.4633,.0725;-.5627,-.8766,.5978;-1.9299,-1.0844,.4237;-3.1283,2.4384,-.4732;-4.8127,-2.0023,.1957;2.9877,-1.6758,1.6421;3.8361,2.3439,.0766;-.443,2.4465,-.0615;.0907,-1.6962,.8692;-2.3165,-2.0841,.5644;-2.5417,3.3536,-.5623;-3.6354,2.2653,-1.4283;-3.9072,2.605,.2785;-4.5345,-2.2499,1.2207;-4.276,-2.6371,-.5101;-5.8853,-2.1565,.0698;3.9118,-1.211,1.9857;3.0537,-2.7583,1.7211;2.1344,-1.3067,2.2116;2.9934,2.8413,.5585;3.8676,2.5843,-.9872;4.769,2.6333,.5546; Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C10H15O3PS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5392,-.2351,-.1566;2.1444,.1186,-2.2277;2.4902,.0733,-.3177;1.3062,.6711,.6308;2.796,-1.4,.2197;3.7324,.903,.2594;-2.25,1.2734,-.1007;-.0558,.401,.4204;-2.7788,-.0267,.0779;-.8786,1.4633,.0725;-.5627,-.8766,.5978;-1.9299,-1.0844,.4237;-3.1283,2.4384,-.4732;-4.8127,-2.0023,.1957;2.9877,-1.6758,1.6421;3.8361,2.3439,.0766;-.443,2.4465,-.0615;.0907,-1.6962,.8692;-2.3165,-2.0841,.5644;-2.5417,3.3536,-.5623;-3.6354,2.2653,-1.4283;-3.9072,2.605,.2785;-4.5345,-2.2499,1.2207;-4.276,-2.6371,-.5101;-5.8853,-2.1565,.0698;3.9118,-1.211,1.9857;3.0537,-2.7583,1.7211;2.1344,-1.3067,2.2116;2.9934,2.8413,.5585;3.8676,2.5843,-.9872;4.769,2.6333,.5546; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Fenthion CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 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 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 482 A 466 A 466 738 482 73 73 1525.6443547889 31 31 31 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 -0.0317168832 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.006081 0.000000 7.037954 1.941540 0.000000 5.967368 3.029741 1.630635 0.000000 7.436690 2.953047 1.597866 2.584248 0.000000 8.359922 3.053364 1.601495 2.465473 2.486462 0.000000 2.742070 5.016868 4.894550 3.680283 5.719505 6.004732 0.000000 4.564930 3.454450 2.670952 1.404324 3.378868 3.824728 2.418156 0.000000 1.788076 5.438331 5.284781 4.180917 5.743297 6.579838 1.414883 2.777660 0.000000 4.041882 4.029676 3.665113 2.390113 4.660854 4.648739 1.395286 1.388049 2.414764 0.000000 4.097997 4.037576 3.325678 2.426698 3.420198 4.661468 2.820928 1.385832 2.429839 2.418855 0.000000 2.804728 5.007709 4.628920 3.687374 4.740861 6.003238 2.436529 2.391366 1.399624 2.778353 1.393867 0.000000 3.039407 6.021764 6.097929 4.899663 7.093042 7.068516 1.505723 3.793407 2.549974 2.511892 4.326477 3.827560 0.000000 1.822636 7.666290 7.609391 6.691505 7.632526 9.025714 4.169554 5.334234 2.837805 5.244253 4.414905 3.033938 4.796225 0.000000 7.871801 4.348187 2.673606 3.059112 1.461577 3.019425 6.258523 3.881789 6.198337 5.221698 3.786072 5.100697 7.668531 7.940026 0.000000 8.766493 3.622712 2.668845 3.083204 3.888369 1.456143 6.182115 4.363489 7.026925 4.796273 5.476529 6.717189 6.986736 9.680130 4.396460 0.000000 4.896823 4.099567 3.781684 2.586733 5.036520 4.463154 2.154785 2.136952 3.404794 1.083729 3.390008 3.861825 2.716694 6.241164 5.627244 4.282573 0.000000 4.962223 4.135502 3.208977 2.671769 2.797921 4.515535 3.903693 2.149697 3.412927 3.399585 1.082790 2.157744 5.409179 4.958880 2.998354 5.565877 4.279464 0.000000 2.979828 5.705005 5.341939 4.551825 5.169572 6.753170 3.423427 3.362614 2.164120 3.859230 2.129589 1.081074 4.710462 2.524588 5.427925 7.596034 4.942526 2.457238 0.000000 4.127128 5.932894 6.011649 4.840016 7.190298 6.785702 2.150673 3.982935 3.448585 2.596563 4.812184 4.587191 1.090756 5.866646 7.792881 6.488798 2.340550 5.871982 5.557807 0.000000 2.947179 6.217221 6.600037 5.585754 7.583791 7.680447 2.159995 4.439279 2.873255 3.239674 4.839241 4.190340 1.095159 4.715480 8.296098 7.621975 3.477395 5.903947 4.962645 1.769347 0.000000 2.941907 7.006089 6.905832 5.571611 7.808749 7.826913 2.159406 4.439708 2.870411 3.243131 4.838288 4.188327 1.095186 4.696153 8.229432 7.750304 3.484420 5.901919 4.959827 1.769701 1.761414 0.000000 2.440651 7.880946 7.557106 6.556932 7.447207 8.899835 4.402138 5.265596 3.054667 5.335891 4.248474 2.962699 5.179431 1.090581 7.555801 9.616606 6.359333 4.671475 2.319032 6.208854 5.311589 4.985116 0.000000 2.442153 7.194875 7.291428 6.588410 7.216457 8.789800 4.423202 5.282671 3.066200 5.356826 4.256319 2.964357 5.203770 1.090517 7.636632 9.537408 6.382560 4.675112 2.302233 6.236965 5.028647 5.313942 1.792401 0.000000 2.356953 8.656298 8.675890 7.747750 8.715553 10.094460 5.000880 6.375523 3.766463 6.178200 5.499806 4.113403 5.385965 1.090997 9.024066 10.712623 7.129104 6.046841 3.603697 6.476162 5.182550 5.160281 1.777129 1.776849 0.000000 8.772779 4.758570 2.996044 3.488153 2.097485 2.735157 6.963741 4.559636 7.057432 5.810369 4.696702 6.048275 8.302239 8.941290 1.090003 4.035770 6.044256 4.010316 6.447802 8.305175 8.983338 8.866370 8.544274 8.677793 10.027407 0.000000 8.218547 4.969569 3.534512 4.000424 2.041000 4.000339 6.906759 4.619707 6.646830 6.000259 4.228556 5.414936 8.368839 8.048456 1.087397 5.417511 6.518836 3.260795 5.534538 8.595250 8.938651 8.905026 7.621615 7.662766 9.110159 1.789039 0.000000 7.161967 4.662537 2.903221 2.663898 2.101051 3.353740 5.588103 3.304740 5.507373 4.618095 3.172308 4.445748 6.994956 7.266999 1.090276 4.558597 5.088888 2.475949 4.809172 7.160926 7.700556 7.452397 6.807749 7.090264 8.344198 1.794298 1.786904 0.000000 8.167910 3.987058 2.946601 2.749828 4.259382 2.095815 5.512341 3.907860 6.463345 4.138505 5.144825 6.298211 6.221066 9.193782 4.645244 1.090750 3.514096 5.395442 7.242506 5.670612 6.944033 6.910247 9.111926 9.165098 10.200380 4.393305 5.719331 4.547092 0.000000 8.905786 3.253906 2.941156 3.583208 4.298778 2.097367 6.319002 4.705443 7.219915 4.990632 5.840973 7.004343 7.016312 9.888526 5.082912 1.091112 4.411036 6.002833 7.902162 6.469323 7.522736 7.877167 9.941809 9.685539 10.895510 4.821183 6.044898 5.326910 1.794296 0.000000 9.766098 4.577525 3.536638 3.980909 4.502534 2.038524 7.179555 5.317911 8.017084 5.787690 6.383430 7.662519 7.966333 10.650185 4.787960 1.087441 5.251650 6.382052 8.512271 7.430572 8.643020 8.680634 10.528301 10.522576 11.691574 4.190636 5.776941 5.021015 1.787806 1.786639 0.000000 C10H15O3PS2 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 0 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5344,.0369,.143;-2.1832,.5299,2.0705;-2.4998,-.1479,.2789;-1.3516,.2033,-.8245;-2.6876,-1.7342,.243;-3.7931,.3588,-.5183;2.1397,1.2725,-.3646;.0239,.1174,-.5547;2.7666,.0268,-.1253;.7603,1.2938,-.5734;.6272,-1.1082,-.3212;2.0037,-1.1464,-.1058;2.9235,2.5578,-.3933;4.9439,-1.7247,.3695;-2.8396,-2.4628,-1.0149;-4.0066,1.7707,-.8034;.2507,2.2328,-.7548;.0405,-2.0182,-.3095;2.4658,-2.1069,.0752;2.269,3.407,-.594;3.4297,2.7369,.5612;3.6974,2.534,-1.1679;4.6983,-2.3064,-.5197;4.4472,-2.1397,1.2471;6.0234,-1.7497,.5255;-3.7914,-2.2025,-1.478;-2.8234,-3.5157,-.7437;-2.009,-2.2316,-1.6822;-3.1973,2.1502,-1.4284;-4.0698,2.3346,.1285;-4.9523,1.8217,-1.3378; 0.7799026 0.1893742 0.1738042 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= 466 RedAO= T EigKep= 1.30D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 5.18D-07 NBFU= 465 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= 477 477 477 477 477 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1753.85705212801 -1753.85705212798 0.000000000025 -1753.85705213 2 1.749582715619e+03 -7.195482439634e+03 2.166417294229e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415103721 LenY= 1414870915 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. PT402.800S Wed Sep 4 19:42:51 2024 -88.85440 -88.81747 -77.21360 -19.17575 -19.16970 -19.16903 -10.24358 -10.22624 -10.22537 -10.21215 -10.19535 -10.19087 -10.18311 -10.18117 -10.17952 -10.16390 -7.94036 -7.90547 -6.69378 -5.90431 -5.90021 -5.89452 -5.87003 -5.86205 -5.86190 -4.85637 -4.85580 -4.85383 -1.11272 -1.06017 -1.04934 -0.87700 -0.80602 -0.78236 -0.77138 -0.73934 -0.71166 -0.70063 -0.69500 -0.66272 -0.62167 -0.60544 -0.56490 -0.54232 -0.52877 -0.49736 -0.49508 -0.48393 -0.46991 -0.46371 -0.45388 -0.44925 -0.44708 -0.43152 -0.42020 -0.41900 -0.41069 -0.40014 -0.39243 -0.38383 -0.37378 -0.36213 -0.35871 -0.35454 -0.34601 -0.33642 -0.32497 -0.31983 -0.28902 -0.26306 -0.25798 -0.25734 -0.21532 -0.02260 -0.01993 -0.00192 0.00504 0.01220 0.01356 0.01973 0.02400 0.03293 0.03578 0.03732 0.04228 0.04548 0.04876 0.04995 0.05243 0.05553 0.06244 0.06482 0.07049 0.07401 0.07655 0.07871 0.08370 0.08436 0.09285 0.09558 0.09905 0.10196 0.10795 0.10921 0.10970 0.11784 0.11916 0.12403 0.12944 0.13007 0.13487 0.13868 0.14447 0.14850 0.14954 0.15419 0.15622 0.16296 0.16441 0.17141 0.17709 0.18118 0.18452 0.18903 0.19285 0.19732 0.19948 0.20091 0.20152 0.20844 0.21175 0.21396 0.21956 0.22008 0.22410 0.22827 0.23689 0.24110 0.24198 0.24357 0.25214 0.25405 0.25635 0.26345 0.27084 0.27271 0.27756 0.28473 0.28633 0.29091 0.29759 0.30200 0.30343 0.31307 0.31681 0.31775 0.32097 0.32593 0.33240 0.33674 0.34173 0.34500 0.35257 0.35489 0.35894 0.36659 0.37205 0.37510 0.38801 0.38954 0.39750 0.40033 0.40686 0.41179 0.41724 0.43344 0.44224 0.45908 0.46368 0.47077 0.47874 0.48784 0.49791 0.50400 0.51688 0.52688 0.53953 0.54606 0.55642 0.55989 0.56747 0.58056 0.58877 0.60019 0.60420 0.60898 0.61294 0.62136 0.62278 0.63071 0.64792 0.64814 0.65737 0.66400 0.66645 0.67081 0.67870 0.68067 0.68986 0.69730 0.69998 0.70782 0.71955 0.72411 0.72883 0.73451 0.74434 0.76311 0.76989 0.78848 0.78968 0.79530 0.81509 0.83270 0.83650 0.83971 0.84671 0.85356 0.86001 0.86735 0.87569 0.89426 0.91030 0.91414 0.92034 0.92791 0.93521 0.94770 0.95314 0.96407 0.97314 0.98527 0.98747 0.99955 1.00873 1.01674 1.02465 1.03397 1.04051 1.04669 1.05945 1.09234 1.10419 1.10948 1.11401 1.11718 1.12366 1.13448 1.16888 1.17549 1.18884 1.19978 1.20997 1.24331 1.25265 1.26905 1.27508 1.29845 1.31400 1.33389 1.35374 1.37871 1.38587 1.42534 1.44050 1.44962 1.45618 1.46316 1.46910 1.49037 1.50630 1.51400 1.53529 1.54257 1.54627 1.56032 1.56526 1.57159 1.57950 1.58471 1.59161 1.59971 1.60472 1.61412 1.61895 1.63487 1.64463 1.65913 1.66590 1.68084 1.68388 1.69031 1.69585 1.70514 1.71406 1.73460 1.74426 1.75262 1.75913 1.77608 1.78770 1.79841 1.80474 1.80990 1.81665 1.81919 1.85876 1.88182 1.89597 1.91423 1.92194 1.93426 1.95199 1.96664 1.97156 1.97941 1.99334 2.01522 2.02692 2.02836 2.03380 2.04214 2.06652 2.07866 2.11311 2.12349 2.14769 2.16010 2.16900 2.17704 2.19599 2.19715 2.21018 2.24619 2.25225 2.28986 2.31007 2.36827 2.39963 2.41544 2.43857 2.45288 2.46107 2.47396 2.49707 2.50050 2.50215 2.51623 2.52313 2.53010 2.53582 2.54447 2.55213 2.57307 2.58416 2.58807 2.59956 2.62832 2.64523 2.66186 2.68678 2.69059 2.69842 2.72485 2.74868 2.76504 2.77156 2.78964 2.79493 2.80565 2.81600 2.83210 2.84888 2.87876 2.90541 2.91577 2.93511 2.94468 2.95142 2.96021 2.97123 2.99266 3.02641 3.04101 3.05597 3.07317 3.08786 3.10082 3.10825 3.17013 3.18110 3.22091 3.24134 3.27442 3.29545 3.37511 3.41379 3.42273 3.44963 3.56485 3.63047 3.67326 3.74523 3.75173 3.78835 3.79420 3.79465 3.80970 3.81388 3.82137 3.89012 3.97292 4.00848 4.08972 4.14531 4.18033 4.34021 4.84429 5.00947 5.02784 5.04209 5.09377 5.10163 5.22142 5.43253 5.46258 5.64671 7.22734 7.98040 7.99924 13.94576 13.96167 14.02666 17.32282 17.36059 17.37987 17.48967 17.53137 17.54418 23.55551 23.90364 23.90856 23.91549 23.91849 23.92586 23.98728 24.04200 24.09613 24.17920 49.88136 49.88805 49.92978 163.34138 189.17231 189.18487 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 30 31 S S P O O O C C C C C C C C C C H H H H H H H H H H H H H H H -0.623554 -0.203425 0.121182 -0.221253 -0.130768 -0.250976 0.576702 -0.561026 -0.114557 -0.676133 0.517264 0.199783 -0.291544 -0.538827 -0.399291 -0.267891 0.164172 0.186541 0.181366 0.166525 0.182733 0.183765 0.204854 0.206029 0.207995 0.195007 0.193134 0.204601 0.198106 0.198347 0.191139 0.00000 0.9700 -1.8033 -5.4667 5.8376 -107.2633 -97.2860 -128.1335 -11.2872 16.6293 -0.3100 3.6309 13.6083 -17.2392 -11.2872 16.6293 -0.3100 -23.5573 -18.3507 -23.1866 -16.3913 -29.1835 -40.6988 -5.8033 -5.1978 -24.1515 -9.0515 -6083.1931 -1243.8963 -715.4081 -371.9960 251.1866 12.6818 4.7240 76.4845 1.1300 -1083.4719 -1241.8201 -335.9955 -30.9900 67.0906 -0.0642 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON11 ALCAMI 2024-09-04T00:00:00.000 0 Wavefunction Fenthion CONF9water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1753.8570521 RMSD=7.119e-09 Dipole=-0.3522629,-0.0129295,2.2694651 Quadrupole=1.1976599,9.6583885,-10.8560485,11.3031841,9.3575574,-6.2193466 PG=C01 [X(C10H15O3P1S2)] 0 -4.5391949974 -0.2350659046 -0.1566365969 0 2.1444230534 0.1185652146 -2.2277155265 0 2.4901538462 0.0733182017 -0.3177413059 0 1.3061659784 0.6710831115 0.6308470915 0 2.7960337387 -1.4000443734 0.2196737668 0 3.7324413508 0.9030082666 0.2594265469 0 -2.2500243854 1.2734156337 -0.1007175573 0 -0.0557745145 0.4009674491 0.4204172677 0 -2.7788498914 -0.0267165159 0.0778686013 0 -0.8786216148 1.4633136721 0.0725332574 0 -0.5626533605 -0.8765874754 0.5977813062 0 -1.9299051383 -1.0843800928 0.4236835111 0 -3.1283110238 2.4383613467 -0.4731621644 0 -4.8126575239 -2.0022860056 0.1957171614 0 2.9876811006 -1.675818433 1.6421461124 0 3.8361185358 2.3439080933 0.0766402164 0 -0.4429936602 2.4465323568 -0.0615453834 0 0.0907275927 -1.6962411067 0.8692487056 0 -2.3164699881 -2.0841302398 0.5643537404 0 -2.5417147906 3.353627839 -0.5622674393 0 -3.6353926593 2.2653080619 -1.4283026285 0 -3.9071547228 2.6049973531 0.2785468863 0 -4.5344840804 -2.2499092145 1.2207387698 0 -4.2760407468 -2.6371259332 -0.5101490471 0 -5.8853371311 -2.1564857912 0.0698022174 0 3.9118267195 -1.2109972058 1.9856608528 0 3.0536736972 -2.7583343482 1.7211229688 0 2.1343883467 -1.3066684531 2.2116381883 0 2.9933763149 2.8412525775 0.558479624 0 3.8676246889 2.5842530398 -0.9872047141 0 4.7690426142 2.6333021814 0.5545860301 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C10H15O3PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5392,-.2351,-.1566;2.1444,.1186,-2.2277;2.4902,.0733,-.3177;1.3062,.6711,.6308;2.796,-1.4,.2197;3.7324,.903,.2594;-2.25,1.2734,-.1007;-.0558,.401,.4204;-2.7788,-.0267,.0779;-.8786,1.4633,.0725;-.5627,-.8766,.5978;-1.9299,-1.0844,.4237;-3.1283,2.4384,-.4732;-4.8127,-2.0023,.1957;2.9877,-1.6758,1.6421;3.8361,2.3439,.0766;-.443,2.4465,-.0615;.0907,-1.6962,.8692;-2.3165,-2.0841,.5644;-2.5417,3.3536,-.5623;-3.6354,2.2653,-1.4283;-3.9072,2.605,.2785;-4.5345,-2.2499,1.2207;-4.276,-2.6371,-.5101;-5.8853,-2.1565,.0698;3.9118,-1.211,1.9857;3.0537,-2.7583,1.7211;2.1344,-1.3067,2.2116;2.9934,2.8413,.5585;3.8676,2.5843,-.9872;4.769,2.6333,.5546; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Fenthion CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 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 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 482 A 466 A 466 738 482 73 73 1525.6443547889 31 31 31 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 -0.0317168832 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.006081 0.000000 7.037954 1.941540 0.000000 5.967368 3.029741 1.630635 0.000000 7.436690 2.953047 1.597866 2.584248 0.000000 8.359922 3.053364 1.601495 2.465473 2.486462 0.000000 2.742070 5.016868 4.894550 3.680283 5.719505 6.004732 0.000000 4.564930 3.454450 2.670952 1.404324 3.378868 3.824728 2.418156 0.000000 1.788076 5.438331 5.284781 4.180917 5.743297 6.579838 1.414883 2.777660 0.000000 4.041882 4.029676 3.665113 2.390113 4.660854 4.648739 1.395286 1.388049 2.414764 0.000000 4.097997 4.037576 3.325678 2.426698 3.420198 4.661468 2.820928 1.385832 2.429839 2.418855 0.000000 2.804728 5.007709 4.628920 3.687374 4.740861 6.003238 2.436529 2.391366 1.399624 2.778353 1.393867 0.000000 3.039407 6.021764 6.097929 4.899663 7.093042 7.068516 1.505723 3.793407 2.549974 2.511892 4.326477 3.827560 0.000000 1.822636 7.666290 7.609391 6.691505 7.632526 9.025714 4.169554 5.334234 2.837805 5.244253 4.414905 3.033938 4.796225 0.000000 7.871801 4.348187 2.673606 3.059112 1.461577 3.019425 6.258523 3.881789 6.198337 5.221698 3.786072 5.100697 7.668531 7.940026 0.000000 8.766493 3.622712 2.668845 3.083204 3.888369 1.456143 6.182115 4.363489 7.026925 4.796273 5.476529 6.717189 6.986736 9.680130 4.396460 0.000000 4.896823 4.099567 3.781684 2.586733 5.036520 4.463154 2.154785 2.136952 3.404794 1.083729 3.390008 3.861825 2.716694 6.241164 5.627244 4.282573 0.000000 4.962223 4.135502 3.208977 2.671769 2.797921 4.515535 3.903693 2.149697 3.412927 3.399585 1.082790 2.157744 5.409179 4.958880 2.998354 5.565877 4.279464 0.000000 2.979828 5.705005 5.341939 4.551825 5.169572 6.753170 3.423427 3.362614 2.164120 3.859230 2.129589 1.081074 4.710462 2.524588 5.427925 7.596034 4.942526 2.457238 0.000000 4.127128 5.932894 6.011649 4.840016 7.190298 6.785702 2.150673 3.982935 3.448585 2.596563 4.812184 4.587191 1.090756 5.866646 7.792881 6.488798 2.340550 5.871982 5.557807 0.000000 2.947179 6.217221 6.600037 5.585754 7.583791 7.680447 2.159995 4.439279 2.873255 3.239674 4.839241 4.190340 1.095159 4.715480 8.296098 7.621975 3.477395 5.903947 4.962645 1.769347 0.000000 2.941907 7.006089 6.905832 5.571611 7.808749 7.826913 2.159406 4.439708 2.870411 3.243131 4.838288 4.188327 1.095186 4.696153 8.229432 7.750304 3.484420 5.901919 4.959827 1.769701 1.761414 0.000000 2.440651 7.880946 7.557106 6.556932 7.447207 8.899835 4.402138 5.265596 3.054667 5.335891 4.248474 2.962699 5.179431 1.090581 7.555801 9.616606 6.359333 4.671475 2.319032 6.208854 5.311589 4.985116 0.000000 2.442153 7.194875 7.291428 6.588410 7.216457 8.789800 4.423202 5.282671 3.066200 5.356826 4.256319 2.964357 5.203770 1.090517 7.636632 9.537408 6.382560 4.675112 2.302233 6.236965 5.028647 5.313942 1.792401 0.000000 2.356953 8.656298 8.675890 7.747750 8.715553 10.094460 5.000880 6.375523 3.766463 6.178200 5.499806 4.113403 5.385965 1.090997 9.024066 10.712623 7.129104 6.046841 3.603697 6.476162 5.182550 5.160281 1.777129 1.776849 0.000000 8.772779 4.758570 2.996044 3.488153 2.097485 2.735157 6.963741 4.559636 7.057432 5.810369 4.696702 6.048275 8.302239 8.941290 1.090003 4.035770 6.044256 4.010316 6.447802 8.305175 8.983338 8.866370 8.544274 8.677793 10.027407 0.000000 8.218547 4.969569 3.534512 4.000424 2.041000 4.000339 6.906759 4.619707 6.646830 6.000259 4.228556 5.414936 8.368839 8.048456 1.087397 5.417511 6.518836 3.260795 5.534538 8.595250 8.938651 8.905026 7.621615 7.662766 9.110159 1.789039 0.000000 7.161967 4.662537 2.903221 2.663898 2.101051 3.353740 5.588103 3.304740 5.507373 4.618095 3.172308 4.445748 6.994956 7.266999 1.090276 4.558597 5.088888 2.475949 4.809172 7.160926 7.700556 7.452397 6.807749 7.090264 8.344198 1.794298 1.786904 0.000000 8.167910 3.987058 2.946601 2.749828 4.259382 2.095815 5.512341 3.907860 6.463345 4.138505 5.144825 6.298211 6.221066 9.193782 4.645244 1.090750 3.514096 5.395442 7.242506 5.670612 6.944033 6.910247 9.111926 9.165098 10.200380 4.393305 5.719331 4.547092 0.000000 8.905786 3.253906 2.941156 3.583208 4.298778 2.097367 6.319002 4.705443 7.219915 4.990632 5.840973 7.004343 7.016312 9.888526 5.082912 1.091112 4.411036 6.002833 7.902162 6.469323 7.522736 7.877167 9.941809 9.685539 10.895510 4.821183 6.044898 5.326910 1.794296 0.000000 9.766098 4.577525 3.536638 3.980909 4.502534 2.038524 7.179555 5.317911 8.017084 5.787690 6.383430 7.662519 7.966333 10.650185 4.787960 1.087441 5.251650 6.382052 8.512271 7.430572 8.643020 8.680634 10.528301 10.522576 11.691574 4.190636 5.776941 5.021015 1.787806 1.786639 0.000000 C10H15O3PS2 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 0 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5344,.0369,.143;-2.1832,.5299,2.0705;-2.4998,-.1479,.2789;-1.3516,.2033,-.8245;-2.6876,-1.7342,.243;-3.7931,.3588,-.5183;2.1397,1.2725,-.3646;.0239,.1174,-.5547;2.7666,.0268,-.1253;.7603,1.2938,-.5734;.6272,-1.1082,-.3212;2.0037,-1.1464,-.1058;2.9235,2.5578,-.3933;4.9439,-1.7247,.3695;-2.8396,-2.4628,-1.0149;-4.0066,1.7707,-.8034;.2507,2.2328,-.7548;.0405,-2.0182,-.3095;2.4658,-2.1069,.0752;2.269,3.407,-.594;3.4297,2.7369,.5612;3.6974,2.534,-1.1679;4.6983,-2.3064,-.5197;4.4472,-2.1397,1.2471;6.0234,-1.7497,.5255;-3.7914,-2.2025,-1.478;-2.8234,-3.5157,-.7437;-2.009,-2.2316,-1.6822;-3.1973,2.1502,-1.4284;-4.0698,2.3346,.1285;-4.9523,1.8217,-1.3378; 0.7799026 0.1893742 0.1738042 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= 466 RedAO= T EigKep= 1.30D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 5.18D-07 NBFU= 465 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= 477 477 477 477 477 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1753.85705212800 -1753.85705212813 -0.000000000126 -1753.85705213 2 1.749582715619e+03 -7.195482439634e+03 2.166417294228e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415103721 LenY= 1414870915 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 4.5049 275.22 0.0340 0.000 70 75 0.13845 71 75 0.10838 73 74 0.67490 -1753.69149867 2 Singlet-A 4.8365 256.35 0.3364 0.000 73 75 0.68926 3 Singlet-A 5.0708 244.51 0.0205 0.000 73 76 0.47991 73 77 0.49559 4 Singlet-A 5.2809 234.78 0.0195 0.000 73 76 0.46382 73 77 -0.42349 73 79 0.21301 73 80 -0.10443 73 81 -0.15751 5 Singlet-A 5.5051 225.22 0.0232 0.000 73 76 -0.18058 73 77 0.13850 73 78 0.28863 73 79 0.54765 73 80 -0.20899 6 Singlet-A 5.6593 219.08 0.0122 0.000 71 75 0.10626 73 77 -0.17672 73 78 0.49780 73 79 -0.20038 73 81 0.35590 7 Singlet-A 5.6823 218.19 0.0197 0.000 71 75 -0.32171 72 75 0.59431 72 76 0.12816 8 Singlet-A 5.7009 217.48 0.0014 0.000 71 74 -0.32059 72 74 0.60848 9 Singlet-A 5.7379 216.08 0.0100 0.000 69 74 -0.11812 70 75 -0.20706 71 75 0.53767 72 75 0.26316 73 78 -0.12600 10 Singlet-A 5.7816 214.45 0.0402 0.000 69 74 -0.14067 70 74 -0.29087 70 75 0.21755 71 74 0.52723 72 74 0.22366 PT9597S Wed Sep 4 20:02:56 2024 -88.85440 -88.81747 -77.21360 -19.17575 -19.16970 -19.16903 -10.24358 -10.22624 -10.22537 -10.21215 -10.19535 -10.19087 -10.18311 -10.18117 -10.17952 -10.16390 -7.94036 -7.90547 -6.69378 -5.90431 -5.90021 -5.89452 -5.87003 -5.86205 -5.86190 -4.85637 -4.85580 -4.85383 -1.11272 -1.06017 -1.04934 -0.87700 -0.80602 -0.78236 -0.77138 -0.73934 -0.71166 -0.70063 -0.69500 -0.66272 -0.62167 -0.60544 -0.56490 -0.54232 -0.52877 -0.49736 -0.49508 -0.48393 -0.46991 -0.46371 -0.45388 -0.44925 -0.44708 -0.43152 -0.42020 -0.41900 -0.41069 -0.40014 -0.39243 -0.38383 -0.37378 -0.36213 -0.35871 -0.35454 -0.34601 -0.33642 -0.32497 -0.31983 -0.28902 -0.26306 -0.25798 -0.25734 -0.21532 -0.02260 -0.01993 -0.00192 0.00504 0.01220 0.01356 0.01973 0.02400 0.03293 0.03578 0.03732 0.04228 0.04548 0.04876 0.04995 0.05243 0.05553 0.06244 0.06482 0.07049 0.07401 0.07655 0.07871 0.08370 0.08436 0.09285 0.09558 0.09905 0.10196 0.10795 0.10921 0.10970 0.11784 0.11916 0.12403 0.12944 0.13007 0.13487 0.13868 0.14447 0.14850 0.14954 0.15419 0.15622 0.16296 0.16441 0.17141 0.17709 0.18118 0.18452 0.18903 0.19285 0.19732 0.19948 0.20091 0.20152 0.20844 0.21175 0.21396 0.21956 0.22008 0.22410 0.22827 0.23689 0.24110 0.24198 0.24357 0.25214 0.25405 0.25635 0.26345 0.27084 0.27271 0.27756 0.28473 0.28633 0.29091 0.29759 0.30200 0.30343 0.31307 0.31681 0.31775 0.32097 0.32593 0.33240 0.33674 0.34173 0.34500 0.35257 0.35489 0.35894 0.36659 0.37205 0.37510 0.38801 0.38954 0.39750 0.40033 0.40686 0.41179 0.41724 0.43344 0.44224 0.45908 0.46368 0.47077 0.47874 0.48784 0.49791 0.50400 0.51688 0.52688 0.53953 0.54606 0.55642 0.55989 0.56747 0.58056 0.58877 0.60019 0.60420 0.60898 0.61294 0.62136 0.62278 0.63071 0.64792 0.64814 0.65737 0.66400 0.66645 0.67081 0.67870 0.68067 0.68986 0.69730 0.69998 0.70782 0.71955 0.72411 0.72883 0.73451 0.74434 0.76311 0.76989 0.78848 0.78968 0.79530 0.81509 0.83270 0.83650 0.83971 0.84671 0.85356 0.86001 0.86735 0.87569 0.89426 0.91030 0.91414 0.92034 0.92791 0.93521 0.94770 0.95314 0.96407 0.97314 0.98527 0.98747 0.99955 1.00873 1.01674 1.02465 1.03397 1.04051 1.04669 1.05945 1.09234 1.10419 1.10948 1.11401 1.11718 1.12366 1.13448 1.16888 1.17549 1.18884 1.19978 1.20997 1.24331 1.25265 1.26905 1.27508 1.29845 1.31400 1.33389 1.35374 1.37871 1.38587 1.42534 1.44050 1.44962 1.45618 1.46316 1.46910 1.49037 1.50630 1.51400 1.53529 1.54257 1.54627 1.56032 1.56526 1.57159 1.57950 1.58471 1.59161 1.59971 1.60472 1.61412 1.61895 1.63487 1.64463 1.65913 1.66590 1.68084 1.68388 1.69031 1.69585 1.70514 1.71406 1.73460 1.74426 1.75262 1.75913 1.77608 1.78770 1.79841 1.80474 1.80990 1.81665 1.81919 1.85876 1.88182 1.89597 1.91423 1.92194 1.93426 1.95199 1.96664 1.97156 1.97941 1.99334 2.01522 2.02692 2.02836 2.03380 2.04214 2.06652 2.07866 2.11311 2.12349 2.14769 2.16010 2.16900 2.17704 2.19599 2.19715 2.21018 2.24619 2.25225 2.28986 2.31007 2.36827 2.39963 2.41544 2.43857 2.45288 2.46107 2.47396 2.49707 2.50050 2.50215 2.51623 2.52313 2.53010 2.53582 2.54447 2.55213 2.57307 2.58416 2.58807 2.59956 2.62832 2.64523 2.66186 2.68678 2.69059 2.69842 2.72485 2.74868 2.76504 2.77156 2.78964 2.79493 2.80565 2.81600 2.83210 2.84888 2.87876 2.90541 2.91577 2.93511 2.94468 2.95142 2.96021 2.97123 2.99266 3.02641 3.04101 3.05597 3.07317 3.08786 3.10082 3.10825 3.17013 3.18110 3.22091 3.24134 3.27442 3.29545 3.37511 3.41379 3.42273 3.44963 3.56485 3.63047 3.67326 3.74523 3.75173 3.78835 3.79420 3.79465 3.80970 3.81388 3.82137 3.89012 3.97292 4.00848 4.08972 4.14531 4.18033 4.34021 4.84429 5.00947 5.02784 5.04209 5.09377 5.10163 5.22142 5.43253 5.46258 5.64671 7.22734 7.98040 7.99924 13.94576 13.96167 14.02666 17.32282 17.36059 17.37987 17.48967 17.53137 17.54418 23.55551 23.90364 23.90856 23.91549 23.91849 23.92586 23.98728 24.04200 24.09613 24.17920 49.88136 49.88805 49.92978 163.34138 189.17231 189.18487 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 30 31 S S P O O O C C C C C C C C C C H H H H H H H H H H H H H H H -0.623554 -0.203425 0.121182 -0.221253 -0.130768 -0.250976 0.576702 -0.561026 -0.114557 -0.676133 0.517264 0.199783 -0.291544 -0.538827 -0.399291 -0.267891 0.164172 0.186541 0.181366 0.166525 0.182733 0.183765 0.204854 0.206029 0.207995 0.195007 0.193134 0.204601 0.198106 0.198347 0.191139 -0.00000 0.9700 -1.8033 -5.4667 5.8376 -107.2633 -97.2860 -128.1335 -11.2872 16.6293 -0.3100 3.6309 13.6083 -17.2392 -11.2872 16.6293 -0.3100 -23.5573 -18.3507 -23.1866 -16.3913 -29.1835 -40.6988 -5.8033 -5.1978 -24.1515 -9.0515 -6083.1931 -1243.8963 -715.4081 -371.9960 251.1866 12.6818 4.7240 76.4845 1.1300 -1083.4719 -1241.8201 -335.9955 -30.9900 67.0906 -0.0642 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON11 ALCAMI 2024-09-04T00:00:00.000 0 Electronic spectrum Fenthion CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1753.8570521 RMSD=7.077e-09 PG=C01 [X(C10H15O3P1S2)] 0 -4.5391949974 -0.2350659046 -0.1566365969 0 2.1444230534 0.1185652146 -2.2277155265 0 2.4901538462 0.0733182017 -0.3177413059 0 1.3061659784 0.6710831115 0.6308470915 0 2.7960337387 -1.4000443734 0.2196737668 0 3.7324413508 0.9030082666 0.2594265469 0 -2.2500243854 1.2734156337 -0.1007175573 0 -0.0557745145 0.4009674491 0.4204172677 0 -2.7788498914 -0.0267165159 0.0778686013 0 -0.8786216148 1.4633136721 0.0725332574 0 -0.5626533605 -0.8765874754 0.5977813062 0 -1.9299051383 -1.0843800928 0.4236835111 0 -3.1283110238 2.4383613467 -0.4731621644 0 -4.8126575239 -2.0022860056 0.1957171614 0 2.9876811006 -1.675818433 1.6421461124 0 3.8361185358 2.3439080933 0.0766402164 0 -0.4429936602 2.4465323568 -0.0615453834 0 0.0907275927 -1.6962411067 0.8692487056 0 -2.3164699881 -2.0841302398 0.5643537404 0 -2.5417147906 3.353627839 -0.5622674393 0 -3.6353926593 2.2653080619 -1.4283026285 0 -3.9071547228 2.6049973531 0.2785468863 0 -4.5344840804 -2.2499092145 1.2207387698 0 -4.2760407468 -2.6371259332 -0.5101490471 0 -5.8853371311 -2.1564857912 0.0698022174 0 3.9118267195 -1.2109972058 1.9856608528 0 3.0536736972 -2.7583343482 1.7211229688 0 2.1343883467 -1.3066684531 2.2116381883 0 2.9933763149 2.8412525775 0.558479624 0 3.8676246889 2.5842530398 -0.9872047141 0 4.7690426142 2.6333021814 0.5545860301 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C10H15O3PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5392,-.2351,-.1566;2.1444,.1186,-2.2277;2.4902,.0733,-.3177;1.3062,.6711,.6308;2.796,-1.4,.2197;3.7324,.903,.2594;-2.25,1.2734,-.1007;-.0558,.401,.4204;-2.7788,-.0267,.0779;-.8786,1.4633,.0725;-.5627,-.8766,.5978;-1.9299,-1.0844,.4237;-3.1283,2.4384,-.4732;-4.8127,-2.0023,.1957;2.9877,-1.6758,1.6421;3.8361,2.3439,.0766;-.443,2.4465,-.0615;.0907,-1.6962,.8692;-2.3165,-2.0841,.5644;-2.5417,3.3536,-.5623;-3.6354,2.2653,-1.4283;-3.9072,2.605,.2785;-4.5345,-2.2499,1.2207;-4.276,-2.6371,-.5101;-5.8853,-2.1565,.0698;3.9118,-1.211,1.9857;3.0537,-2.7583,1.7211;2.1344,-1.3067,2.2116;2.9934,2.8413,.5585;3.8676,2.5843,-.9872;4.769,2.6333,.5546; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Fenthion CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 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 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 879 A 783 A 783 1135 879 73 73 1525.6443547889 31 31 31 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 -0.0317168832 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.006081 0.000000 7.037954 1.941540 0.000000 5.967368 3.029741 1.630635 0.000000 7.436690 2.953047 1.597866 2.584248 0.000000 8.359922 3.053364 1.601495 2.465473 2.486462 0.000000 2.742070 5.016868 4.894550 3.680283 5.719505 6.004732 0.000000 4.564930 3.454450 2.670952 1.404324 3.378868 3.824728 2.418156 0.000000 1.788076 5.438331 5.284781 4.180917 5.743297 6.579838 1.414883 2.777660 0.000000 4.041882 4.029676 3.665113 2.390113 4.660854 4.648739 1.395286 1.388049 2.414764 0.000000 4.097997 4.037576 3.325678 2.426698 3.420198 4.661468 2.820928 1.385832 2.429839 2.418855 0.000000 2.804728 5.007709 4.628920 3.687374 4.740861 6.003238 2.436529 2.391366 1.399624 2.778353 1.393867 0.000000 3.039407 6.021764 6.097929 4.899663 7.093042 7.068516 1.505723 3.793407 2.549974 2.511892 4.326477 3.827560 0.000000 1.822636 7.666290 7.609391 6.691505 7.632526 9.025714 4.169554 5.334234 2.837805 5.244253 4.414905 3.033938 4.796225 0.000000 7.871801 4.348187 2.673606 3.059112 1.461577 3.019425 6.258523 3.881789 6.198337 5.221698 3.786072 5.100697 7.668531 7.940026 0.000000 8.766493 3.622712 2.668845 3.083204 3.888369 1.456143 6.182115 4.363489 7.026925 4.796273 5.476529 6.717189 6.986736 9.680130 4.396460 0.000000 4.896823 4.099567 3.781684 2.586733 5.036520 4.463154 2.154785 2.136952 3.404794 1.083729 3.390008 3.861825 2.716694 6.241164 5.627244 4.282573 0.000000 4.962223 4.135502 3.208977 2.671769 2.797921 4.515535 3.903693 2.149697 3.412927 3.399585 1.082790 2.157744 5.409179 4.958880 2.998354 5.565877 4.279464 0.000000 2.979828 5.705005 5.341939 4.551825 5.169572 6.753170 3.423427 3.362614 2.164120 3.859230 2.129589 1.081074 4.710462 2.524588 5.427925 7.596034 4.942526 2.457238 0.000000 4.127128 5.932894 6.011649 4.840016 7.190298 6.785702 2.150673 3.982935 3.448585 2.596563 4.812184 4.587191 1.090756 5.866646 7.792881 6.488798 2.340550 5.871982 5.557807 0.000000 2.947179 6.217221 6.600037 5.585754 7.583791 7.680447 2.159995 4.439279 2.873255 3.239674 4.839241 4.190340 1.095159 4.715480 8.296098 7.621975 3.477395 5.903947 4.962645 1.769347 0.000000 2.941907 7.006089 6.905832 5.571611 7.808749 7.826913 2.159406 4.439708 2.870411 3.243131 4.838288 4.188327 1.095186 4.696153 8.229432 7.750304 3.484420 5.901919 4.959827 1.769701 1.761414 0.000000 2.440651 7.880946 7.557106 6.556932 7.447207 8.899835 4.402138 5.265596 3.054667 5.335891 4.248474 2.962699 5.179431 1.090581 7.555801 9.616606 6.359333 4.671475 2.319032 6.208854 5.311589 4.985116 0.000000 2.442153 7.194875 7.291428 6.588410 7.216457 8.789800 4.423202 5.282671 3.066200 5.356826 4.256319 2.964357 5.203770 1.090517 7.636632 9.537408 6.382560 4.675112 2.302233 6.236965 5.028647 5.313942 1.792401 0.000000 2.356953 8.656298 8.675890 7.747750 8.715553 10.094460 5.000880 6.375523 3.766463 6.178200 5.499806 4.113403 5.385965 1.090997 9.024066 10.712623 7.129104 6.046841 3.603697 6.476162 5.182550 5.160281 1.777129 1.776849 0.000000 8.772779 4.758570 2.996044 3.488153 2.097485 2.735157 6.963741 4.559636 7.057432 5.810369 4.696702 6.048275 8.302239 8.941290 1.090003 4.035770 6.044256 4.010316 6.447802 8.305175 8.983338 8.866370 8.544274 8.677793 10.027407 0.000000 8.218547 4.969569 3.534512 4.000424 2.041000 4.000339 6.906759 4.619707 6.646830 6.000259 4.228556 5.414936 8.368839 8.048456 1.087397 5.417511 6.518836 3.260795 5.534538 8.595250 8.938651 8.905026 7.621615 7.662766 9.110159 1.789039 0.000000 7.161967 4.662537 2.903221 2.663898 2.101051 3.353740 5.588103 3.304740 5.507373 4.618095 3.172308 4.445748 6.994956 7.266999 1.090276 4.558597 5.088888 2.475949 4.809172 7.160926 7.700556 7.452397 6.807749 7.090264 8.344198 1.794298 1.786904 0.000000 8.167910 3.987058 2.946601 2.749828 4.259382 2.095815 5.512341 3.907860 6.463345 4.138505 5.144825 6.298211 6.221066 9.193782 4.645244 1.090750 3.514096 5.395442 7.242506 5.670612 6.944033 6.910247 9.111926 9.165098 10.200380 4.393305 5.719331 4.547092 0.000000 8.905786 3.253906 2.941156 3.583208 4.298778 2.097367 6.319002 4.705443 7.219915 4.990632 5.840973 7.004343 7.016312 9.888526 5.082912 1.091112 4.411036 6.002833 7.902162 6.469323 7.522736 7.877167 9.941809 9.685539 10.895510 4.821183 6.044898 5.326910 1.794296 0.000000 9.766098 4.577525 3.536638 3.980909 4.502534 2.038524 7.179555 5.317911 8.017084 5.787690 6.383430 7.662519 7.966333 10.650185 4.787960 1.087441 5.251650 6.382052 8.512271 7.430572 8.643020 8.680634 10.528301 10.522576 11.691574 4.190636 5.776941 5.021015 1.787806 1.786639 0.000000 C10H15O3PS2 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 0 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5344,.0369,.143;-2.1832,.5299,2.0705;-2.4998,-.1479,.2789;-1.3516,.2033,-.8245;-2.6876,-1.7342,.243;-3.7931,.3588,-.5183;2.1397,1.2725,-.3646;.0239,.1174,-.5547;2.7666,.0268,-.1253;.7603,1.2938,-.5734;.6272,-1.1082,-.3212;2.0037,-1.1464,-.1058;2.9235,2.5578,-.3933;4.9439,-1.7247,.3695;-2.8396,-2.4628,-1.0149;-4.0066,1.7707,-.8034;.2507,2.2328,-.7548;.0405,-2.0182,-.3095;2.4658,-2.1069,.0752;2.269,3.407,-.594;3.4297,2.7369,.5612;3.6974,2.534,-1.1679;4.6983,-2.3064,-.5197;4.4472,-2.1397,1.2471;6.0234,-1.7497,.5255;-3.7914,-2.2025,-1.478;-2.8234,-3.5157,-.7437;-2.009,-2.2316,-1.6822;-3.1973,2.1502,-1.4284;-4.0698,2.3346,.1285;-4.9523,1.8217,-1.3378; 0.7799026 0.1893742 0.1738042 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= 783 RedAO= T EigKep= 1.03D-06 NBF= 783 NBsUse= 780 1.00D-06 EigRej= 9.27D-07 NBFU= 780 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= 866 866 866 866 866 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1753.86131007745 -1753.94434721571 -0.083037138262 -1753.94239389026 0.001953325455 -1753.94660132870 -0.004207438439 -1753.94663794507 -0.000036616372 -1753.94664079846 -0.000002853387 -1753.94664135014 -0.000000551684 -1753.94664140174 -0.000000051597 -1753.94664140455 -0.000000002812 -1753.94664140500 -0.000000000447 -1753.94664140504 -0.000000000045 -1753.94664140513 -0.000000000085 -1753.94664141 12 1.749253468650e+03 -7.195880482419e+03 2.167054994706e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414017149 LenY= 1413243629 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. PT9843.100S Wed Sep 4 20:23:31 2024 -88.85316 -88.81401 -77.19730 -19.17314 -19.16707 -19.16637 -10.24086 -10.22334 -10.22259 -10.20973 -10.19372 -10.18839 -10.18107 -10.17873 -10.17727 -10.16229 -7.93786 -7.90151 -6.67355 -5.90147 -5.89778 -5.89278 -5.86505 -5.85873 -5.85860 -4.83660 -4.83600 -4.83382 -1.10400 -1.05369 -1.04279 -0.87393 -0.80201 -0.78002 -0.76396 -0.73585 -0.70714 -0.69577 -0.69323 -0.65924 -0.61777 -0.60279 -0.56174 -0.53825 -0.52396 -0.49472 -0.49214 -0.48120 -0.46804 -0.46179 -0.45204 -0.44731 -0.44524 -0.43060 -0.41941 -0.41712 -0.40881 -0.39705 -0.39062 -0.38198 -0.37160 -0.36054 -0.35685 -0.35230 -0.34425 -0.33459 -0.32335 -0.31839 -0.28794 -0.26210 -0.25690 -0.25624 -0.21422 -0.02265 -0.01941 -0.00219 0.00385 0.01167 0.01346 0.01939 0.02278 0.03222 0.03437 0.03655 0.04096 0.04347 0.04774 0.04859 0.05088 0.05297 0.06096 0.06372 0.06913 0.07271 0.07441 0.07660 0.08222 0.08276 0.09015 0.09373 0.09659 0.10031 0.10585 0.10753 0.10822 0.11555 0.11797 0.12140 0.12653 0.12816 0.13235 0.13742 0.14038 0.14336 0.14694 0.15124 0.15266 0.15878 0.16081 0.16612 0.17291 0.17585 0.17809 0.17935 0.18789 0.19003 0.19256 0.19495 0.19707 0.20000 0.20394 0.20680 0.21123 0.21394 0.21843 0.21989 0.22680 0.22931 0.23327 0.23496 0.24430 0.24539 0.24715 0.24999 0.25393 0.26230 0.26573 0.26986 0.27444 0.27751 0.27834 0.28350 0.28729 0.28800 0.29003 0.29729 0.29848 0.30014 0.30279 0.30853 0.31048 0.31440 0.31896 0.32257 0.32883 0.33019 0.33597 0.33663 0.34403 0.34759 0.34981 0.35928 0.36589 0.36856 0.37207 0.37584 0.38190 0.38496 0.38884 0.39059 0.39666 0.40876 0.41252 0.41935 0.42259 0.42640 0.43098 0.43213 0.43984 0.44119 0.45000 0.45057 0.45366 0.46377 0.46746 0.47458 0.47758 0.48212 0.48913 0.49675 0.50129 0.50576 0.50954 0.51680 0.51928 0.52158 0.53099 0.53994 0.54183 0.54477 0.54676 0.54899 0.55560 0.56696 0.57420 0.57619 0.57859 0.58402 0.59054 0.59599 0.59826 0.60341 0.61006 0.61956 0.62447 0.63142 0.63425 0.64107 0.64687 0.64791 0.65116 0.65458 0.66709 0.67757 0.67848 0.68085 0.68865 0.69633 0.70219 0.70626 0.71132 0.71437 0.71922 0.72871 0.73183 0.73893 0.74731 0.74893 0.75296 0.75697 0.76910 0.77790 0.78273 0.79082 0.79451 0.80296 0.80835 0.81514 0.82494 0.82830 0.83038 0.83831 0.84285 0.84646 0.85598 0.86063 0.87184 0.87369 0.88462 0.88529 0.88713 0.90236 0.90961 0.91923 0.92347 0.93341 0.93805 0.94792 0.94975 0.96258 0.96374 0.97242 0.97873 0.98593 0.99975 1.00302 1.00817 1.01802 1.02333 1.02906 1.03821 1.04733 1.05225 1.05743 1.06381 1.07192 1.08468 1.09006 1.09079 1.09446 1.10703 1.10964 1.11169 1.11963 1.12440 1.12878 1.13562 1.13736 1.14548 1.14848 1.15208 1.16083 1.16276 1.16741 1.17262 1.17533 1.17621 1.18474 1.19122 1.19965 1.20587 1.20801 1.21276 1.22103 1.22460 1.23362 1.23606 1.24325 1.24647 1.25904 1.26588 1.26813 1.27812 1.28431 1.29116 1.29554 1.30545 1.30879 1.31304 1.32362 1.32845 1.33477 1.34504 1.35061 1.35248 1.35928 1.36333 1.36838 1.37460 1.38257 1.39046 1.39416 1.39900 1.40145 1.40519 1.41099 1.41684 1.42162 1.43490 1.44710 1.44875 1.46471 1.47375 1.47944 1.48516 1.48953 1.50502 1.50941 1.52053 1.52695 1.53576 1.53786 1.56069 1.56902 1.57488 1.57914 1.58928 1.59360 1.61801 1.62233 1.63754 1.64180 1.66328 1.67960 1.68193 1.69898 1.70418 1.70501 1.72018 1.73112 1.73650 1.75181 1.76221 1.78006 1.78674 1.80070 1.80925 1.83205 1.83957 1.84534 1.85741 1.85893 1.87087 1.87427 1.89425 1.90279 1.90912 1.91555 1.92856 1.93420 1.94983 1.95902 1.96971 1.97720 1.98824 2.00237 2.01419 2.02716 2.03294 2.04024 2.04347 2.05535 2.06484 2.07013 2.07212 2.08395 2.08777 2.09202 2.10585 2.10892 2.11586 2.12891 2.13820 2.15227 2.16240 2.18278 2.18566 2.19153 2.21284 2.23218 2.24185 2.25300 2.26351 2.27615 2.27828 2.29055 2.30958 2.33079 2.35216 2.35645 2.37569 2.39785 2.40225 2.43202 2.44106 2.44434 2.45392 2.46014 2.47405 2.51378 2.52173 2.53641 2.57700 2.59975 2.64672 2.66309 2.69471 2.70132 2.72840 2.73613 2.75009 2.76684 2.77550 2.79295 2.79744 2.80027 2.81007 2.82839 2.84187 2.85590 2.86331 2.87935 2.89187 2.89825 2.90640 2.92812 2.93075 2.93184 2.94109 2.94930 2.95374 2.96032 2.96619 2.97932 2.98546 2.98908 3.01212 3.01782 3.03983 3.05651 3.06732 3.07366 3.09412 3.10016 3.10931 3.12668 3.13020 3.13496 3.15063 3.15632 3.18094 3.20972 3.23070 3.25249 3.25748 3.26317 3.27470 3.30366 3.30753 3.31032 3.31938 3.33116 3.34389 3.35000 3.35183 3.35613 3.36445 3.36694 3.38682 3.40578 3.41692 3.43111 3.44296 3.47165 3.49491 3.50738 3.51591 3.52043 3.52832 3.54000 3.54411 3.55513 3.56029 3.57442 3.58256 3.59694 3.60516 3.61248 3.61627 3.63252 3.64275 3.66128 3.69453 3.70320 3.72006 3.73143 3.74957 3.75311 3.75808 3.77272 3.78594 3.78980 3.81410 3.84648 3.87569 3.87949 3.90037 3.91626 3.92290 3.95984 3.97981 4.02377 4.07466 4.08071 4.13358 4.14718 4.17078 4.17547 4.19509 4.20345 4.23190 4.25146 4.25858 4.26277 4.26896 4.27117 4.28186 4.28965 4.29292 4.30530 4.31400 4.32169 4.33518 4.34883 4.36069 4.37077 4.37963 4.38353 4.39829 4.41455 4.42262 4.42469 4.43115 4.44234 4.45447 4.46433 4.46994 4.47526 4.47836 4.48972 4.49687 4.52179 4.53514 4.54473 4.55810 4.56833 4.58233 4.59841 4.64753 4.70088 4.70697 4.72706 4.73873 4.74388 4.75697 4.77757 4.78969 4.84631 4.84720 4.85924 4.87059 4.90024 4.95051 5.01600 5.02469 5.05175 5.07702 5.09288 5.10937 5.11340 5.13123 5.18186 5.20012 5.23326 5.25020 5.25330 5.27767 5.27797 5.29321 5.31275 5.38669 5.41297 5.43349 5.44354 5.45782 5.50296 5.54509 5.55845 5.57267 5.59766 5.61342 5.63399 5.66509 5.67658 5.68709 5.74275 5.75796 5.76380 5.78398 5.79812 5.80587 5.81748 5.83196 5.85525 5.86382 5.91402 5.95174 5.96344 5.98392 6.12593 6.22200 6.30251 6.34817 6.36580 6.41709 6.61585 6.69236 7.11528 7.14100 7.14736 7.16126 7.18591 7.19453 7.20206 7.26898 7.27701 7.28104 7.32470 7.33025 7.33481 7.34113 7.34949 7.35472 7.37510 7.42716 7.44821 7.49289 7.52151 7.54467 7.57790 7.62231 7.63899 7.66754 7.76638 7.78776 7.86281 7.86844 7.88092 7.91094 7.92245 7.93273 7.93506 7.94118 7.94807 8.01424 8.08080 8.10972 8.11997 8.12718 8.14038 8.20254 8.24572 8.28072 8.29478 8.34176 8.46258 8.57374 8.61020 8.68896 9.37982 14.22836 14.25713 14.28462 14.37142 14.38349 14.40827 14.42905 14.43733 14.44942 14.46516 14.47780 14.60700 14.68476 14.77846 14.80186 14.87110 14.89220 15.01224 17.49306 17.50446 17.52487 17.81231 17.96167 18.00705 23.97784 24.17882 24.25785 24.26529 24.44479 24.91877 24.97141 25.33518 25.40569 25.78151 50.12776 50.14214 50.21722 164.34310 189.38204 189.67510 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 30 31 S S P O O O C C C C C C C C C C H H H H H H H H H H H H H H H -0.476435 -0.683773 1.087325 -0.738761 -0.493749 -0.577533 0.646616 0.754478 0.356307 -0.630652 -0.028235 -0.560844 -0.682901 -0.455508 -0.158968 -0.086360 0.157529 0.181185 0.162775 0.149446 0.192782 0.192853 0.204432 0.203242 0.180308 0.183254 0.172724 0.212332 0.185814 0.180746 0.169571 -0.00000 0.8007 -1.8870 -5.4586 5.8308 -106.3485 -97.2115 -127.2279 -10.6234 16.5055 -0.5178 3.9141 13.0512 -16.9653 -10.6234 16.5055 -0.5178 -29.0167 -19.5820 -23.3863 -16.6930 -31.0170 -40.4766 -6.2436 -5.1686 -22.8790 -8.3974 -6045.4779 -1247.2678 -714.1136 -361.1516 248.2776 14.8013 3.4990 75.8683 0.1351 -1083.5666 -1235.6391 -336.0696 -31.7619 63.8066 0.2513 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON11 ALCAMI 2024-09-04T00:00:00.000 0 Single Point Fenthion CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1753.9466414 RMSD=3.435e-09 Dipole=-0.2833429,-0.0400723,2.2760986 Quadrupole=1.4809373,9.3294525,-10.8103898,10.8507693,9.4017706,-5.8988858 PG=C01 [X(C10H15O3P1S2)] 0 -4.5391949974 -0.2350659046 -0.1566365969 0 2.1444230534 0.1185652146 -2.2277155265 0 2.4901538462 0.0733182017 -0.3177413059 0 1.3061659784 0.6710831115 0.6308470915 0 2.7960337387 -1.4000443734 0.2196737668 0 3.7324413508 0.9030082666 0.2594265469 0 -2.2500243854 1.2734156337 -0.1007175573 0 -0.0557745145 0.4009674491 0.4204172677 0 -2.7788498914 -0.0267165159 0.0778686013 0 -0.8786216148 1.4633136721 0.0725332574 0 -0.5626533605 -0.8765874754 0.5977813062 0 -1.9299051383 -1.0843800928 0.4236835111 0 -3.1283110238 2.4383613467 -0.4731621644 0 -4.8126575239 -2.0022860056 0.1957171614 0 2.9876811006 -1.675818433 1.6421461124 0 3.8361185358 2.3439080933 0.0766402164 0 -0.4429936602 2.4465323568 -0.0615453834 0 0.0907275927 -1.6962411067 0.8692487056 0 -2.3164699881 -2.0841302398 0.5643537404 0 -2.5417147906 3.353627839 -0.5622674393 0 -3.6353926593 2.2653080619 -1.4283026285 0 -3.9071547228 2.6049973531 0.2785468863 0 -4.5344840804 -2.2499092145 1.2207387698 0 -4.2760407468 -2.6371259332 -0.5101490471 0 -5.8853371311 -2.1564857912 0.0698022174 0 3.9118267195 -1.2109972058 1.9856608528 0 3.0536736972 -2.7583343482 1.7211229688 0 2.1343883467 -1.3066684531 2.2116381883 0 2.9933763149 2.8412525775 0.558479624 0 3.8676246889 2.5842530398 -0.9872047141 0 4.7690426142 2.6333021814 0.5545860301