Gaussian 16 GINC-DEPAZ15 ALCAMI Optimization Disulfoton CONF923 water EM64L-G16RevC.01 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 73 73 454 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C8H19O2PS3)] C1[X(C8H19O2PS3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 255.25316099999992 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3633,.7629,1.9705;-3.6427,-.6194,-.6701;2.8775,.1501,1.7664;1.2295,.1872,.7742;.7349,-1.1855,.1243;1.1955,1.1449,-.5153;-1.7549,.7699,.7708;-2.4886,-.5575,.7273;1.6278,-2.103,-.5458;1.5226,2.5429,-.4176;-2.4796,-.9661,-2.0265;2.0056,-1.6415,-1.9316;1.5222,3.122,-1.8082;-2.0056,-2.4048,-2.0713;-1.3694,1.0641,-.2039;-2.419,1.5673,1.1034;-3.0796,-.695,1.633;-1.8029,-1.4009,.6651;2.5122,-2.2616,.0744;1.0748,-3.0394,-.5871;.7829,3.0416,.2134;2.5016,2.6553,.0534;-3.0164,-.7112,-2.9413;-1.636,-.2762,-1.9587;1.1234,-1.4077,-2.5287;2.6607,-.7713,-1.9154;2.5424,-2.4475,-2.4327;.5476,3.0198,-2.2854;1.7575,4.1845,-1.7519;2.2729,2.6461,-2.4392;-2.8395,-3.09,-2.2209;-1.3038,-2.5438,-2.8959;-1.4938,-2.6954,-1.1537; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476290/Gau-283691.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476290/" 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 Disulfoton CONF923 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 33 32 32 32 31 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 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 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 -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 R32 1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 7 8 11 4 5 6 9 10 8 15 16 17 18 12 19 20 13 21 22 14 23 24 25 26 27 28 29 30 31 32 33 2.0735 1.8373 1.8134 1.8201 1.924 1.5973 1.6065 1.445 1.4391 1.5173 1.0887 1.0897 1.0903 1.0887 1.5087 1.0918 1.0883 1.5064 1.0927 1.0922 1.5155 1.0908 1.0919 1.0906 1.0894 1.0904 1.09 1.0897 1.09 1.0896 1.0916 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 A58 4 8 1 1 1 3 3 5 4 4 1 1 1 8 8 15 2 2 2 7 7 17 5 5 5 12 12 19 6 6 6 13 13 21 2 2 2 14 14 23 9 9 9 25 25 26 10 10 10 28 28 29 11 11 11 31 31 32 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 11 3 5 6 5 6 6 9 10 8 15 16 15 16 16 7 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 101.8959 100.0245 111.4547 103.6187 106.3373 117.2876 116.3325 100.3245 122.8855 121.319 112.439 108.5086 105.3721 112.4538 110.7484 106.9294 111.0854 106.9111 109.291 110.4006 112.0118 106.9282 112.74 109.2249 104.4697 111.3074 110.8322 107.9509 108.1042 109.189 109.4524 110.9445 111.0253 108.1031 113.7483 105.4316 109.0973 110.5436 111.0951 106.5361 111.463 112.4115 108.6244 108.8612 107.7679 107.532 111.6174 109.0964 111.4952 107.8807 108.7466 107.8683 111.2043 110.1397 112.0246 107.9546 107.89 107.4595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 7 7 7 4 4 4 11 11 11 8 8 8 1 3 6 1 3 5 4 4 4 4 4 4 1 1 1 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 4 4 7 7 7 8 8 8 11 11 11 5 5 5 6 6 6 9 9 9 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 5 6 8 15 16 7 17 18 14 23 24 9 9 9 10 10 10 12 19 20 13 21 22 2 17 18 2 17 18 2 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 177.9822 -55.0007 50.2583 92.1104 -32.92 -147.1565 78.4713 -161.0173 -45.6224 76.2683 -162.455 -48.3736 -165.642 -42.3812 84.5829 69.9922 -54.7835 177.6184 -76.8174 47.4757 162.7585 174.7503 -64.4535 53.7004 -169.415 72.159 -46.8819 -46.5753 -165.0013 75.9578 72.9952 -45.4308 -164.4717 -52.4161 70.1239 -171.005 -175.5569 -53.0169 65.8542 64.2865 -173.1735 -54.3023 60.2482 179.3718 -61.5953 -59.4482 59.6755 178.7084 -179.6841 -60.5605 58.4724 61.0816 -179.2841 -59.7407 -57.2991 62.3351 -178.1215 -175.3561 -55.7218 63.8216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 A 454 A 712 468 1560.1829928240 33 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= 454 RedAO= T EigKep= 1.51D-05 NBF= 454 NBsUse= 454 1.00D-06 EigRej= -1.00D+00 NBFU= 454 Berny optimization. local minimum Step number 60 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00325 0.00371 0.00430 0.00530 0.00591 0.01029 0.01298 0.01367 0.01441 0.02782 0.04121 0.04587 0.04932 0.05121 0.05451 0.05487 0.05632 0.05662 0.05708 0.05762 0.05805 0.05843 0.05956 0.06011 0.06115 0.06168 0.08156 0.11051 0.11267 0.11401 0.11857 0.11887 0.12324 0.12768 0.13455 0.13837 0.14057 0.14157 0.15198 0.15464 0.15673 0.15845 0.15938 0.16019 0.16081 0.16171 0.16309 0.16444 0.16595 0.18611 0.19665 0.20717 0.21907 0.22798 0.23296 0.24254 0.24800 0.25330 0.26257 0.27225 0.27772 0.29616 0.31315 0.31554 0.32630 0.33016 0.34391 0.34460 0.34557 0.34620 0.34677 0.34716 0.34772 0.34787 0.34808 0.34855 0.34867 0.34882 0.34930 0.35051 0.35132 0.35337 0.35480 0.35746 0.37212 0.38910 0.39494 0.42348 0.46283 0.49517 0.52202 0.94999 -1.92882017e-08 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 R32 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 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.99346 3.51730 3.47334 3.48860 3.69944 3.04027 3.05159 2.78056 2.76633 2.87402 2.05602 2.06217 2.06271 2.05649 2.86002 2.06344 2.05784 2.85499 2.06558 2.06300 2.87865 2.06474 2.06289 2.06342 2.06266 2.06741 2.06384 2.06598 2.06448 2.06582 2.06871 2.05951 1.78434 1.77748 1.96218 1.80642 1.85399 2.03588 2.02996 1.74805 2.16095 2.14164 1.98110 1.87028 1.80980 1.95975 1.94441 1.88998 1.95866 1.83573 1.90425 1.93283 1.94375 1.88416 1.95669 1.89098 1.80433 1.95609 1.94924 1.89939 1.86804 1.90177 1.88448 1.94782 1.95695 1.90282 2.00446 1.80664 1.89839 1.93749 1.93641 1.87214 1.93673 1.94669 1.89361 1.90114 1.89372 1.89067 1.93456 1.90580 1.93253 1.89557 1.90084 1.89372 1.94343 1.91052 1.94868 1.89086 1.89459 1.87357 2.85985 -1.21147 0.62103 1.35389 -0.81992 -2.81673 1.10860 -3.07177 -1.05426 0.95344 3.06832 -1.22811 -2.93505 -0.77059 1.43579 1.28740 -0.91084 -3.12120 -1.39468 0.77304 2.78651 -2.90671 -0.79795 1.26646 -3.10681 1.13074 -0.96613 -0.98214 -3.02778 1.15853 1.14126 -0.90437 -3.00125 -0.97567 1.14746 -3.05458 -3.10667 -0.98354 1.09760 1.04000 -3.12005 -1.03891 1.07895 -3.11668 -1.03265 -1.00031 1.08725 -3.11190 -3.14086 -1.05330 1.03073 0.99409 3.08437 -1.12674 -1.04760 1.04269 3.11476 -3.12759 -1.03730 1.03477 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 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0.00002 0.00002 -0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00000 -0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00002 0.00002 -0.00031 -0.00032 -0.00030 -0.00019 -0.00022 -0.00020 0.00033 0.00032 0.00031 0.00026 0.00025 0.00026 0.00005 0.00003 0.00005 0.00055 0.00056 0.00055 0.00064 0.00061 0.00059 -0.00062 -0.00063 -0.00063 0.00002 0.00007 0.00004 0.00004 0.00009 0.00006 0.00006 0.00011 0.00008 -0.00005 -0.00002 -0.00004 -0.00004 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00011 -0.00013 -0.00012 -0.00010 -0.00012 -0.00011 -0.00011 -0.00013 -0.00012 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00002 3.99351 3.51730 3.47331 3.48856 3.69942 3.04026 3.05159 2.78054 2.76634 2.87400 2.05602 2.06217 2.06271 2.05651 2.86002 2.06345 2.05784 2.85498 2.06558 2.06300 2.87865 2.06474 2.06289 2.06343 2.06266 2.06741 2.06384 2.06598 2.06447 2.06582 2.06871 2.05953 1.78431 1.77745 1.96217 1.80641 1.85399 2.03589 2.02995 1.74807 2.16090 2.14163 1.98109 1.87029 1.80976 1.95978 1.94442 1.88997 1.95865 1.83569 1.90427 1.93285 1.94376 1.88417 1.95672 1.89097 1.80433 1.95606 1.94926 1.89939 1.86804 1.90177 1.88448 1.94781 1.95695 1.90282 2.00444 1.80664 1.89841 1.93749 1.93640 1.87214 1.93675 1.94669 1.89360 1.90115 1.89370 1.89066 1.93455 1.90580 1.93254 1.89556 1.90085 1.89373 1.94342 1.91053 1.94868 1.89086 1.89457 1.87359 2.85953 -1.21179 0.62072 1.35370 -0.82013 -2.81693 1.10893 -3.07145 -1.05395 0.95370 3.06857 -1.22785 -2.93501 -0.77056 1.43584 1.28795 -0.91028 -3.12066 -1.39404 0.77365 2.78711 -2.90733 -0.79858 1.26583 -3.10679 1.13081 -0.96609 -0.98211 -3.02769 1.15859 1.14132 -0.90426 -3.00116 -0.97572 1.14744 -3.05461 -3.10671 -0.98355 1.09758 1.03998 -3.12005 -1.03891 1.07884 -3.11681 -1.03277 -1.00041 1.08713 -3.11201 -3.14096 -1.05343 1.03062 0.99407 3.08436 -1.12673 -1.04761 1.04268 3.11478 -3.12759 -1.03731 1.03479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001415 0.000506 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.644115e-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 R32 1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 7 8 11 4 5 6 9 10 8 15 16 17 18 12 19 20 13 21 22 14 23 24 25 26 27 28 29 30 31 32 33 2.1132 1.8613 1.838 1.8461 1.9577 1.6088 1.6148 1.4714 1.4639 1.5209 1.088 1.0913 1.0915 1.0882 1.5135 1.0919 1.089 1.5108 1.0931 1.0917 1.5233 1.0926 1.0916 1.0919 1.0915 1.094 1.0921 1.0933 1.0925 1.0932 1.0947 1.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 A58 4 8 1 1 1 3 3 5 4 4 1 1 1 8 8 15 2 2 2 7 7 17 5 5 5 12 12 19 6 6 6 13 13 21 2 2 2 14 14 23 9 9 9 25 25 26 10 10 10 28 28 29 11 11 11 31 31 32 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 11 3 5 6 5 6 6 9 10 8 15 16 15 16 16 7 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 102.2351 101.8418 112.4248 103.5002 106.2257 116.6475 116.3079 100.1559 123.8132 122.7069 113.5089 107.159 103.6936 112.2856 111.4062 108.2877 112.2232 105.1796 109.1054 110.743 111.3688 107.9544 112.1102 108.3449 103.3806 112.0758 111.6832 108.8272 107.0306 108.9636 107.9728 111.6017 112.1247 109.0233 114.847 103.5126 108.7697 111.01 110.9481 107.2659 110.9664 111.5373 108.496 108.9273 108.502 108.3273 110.8419 109.1943 110.7256 108.6083 108.9103 108.5024 111.3506 109.4645 111.6513 108.3382 108.5519 107.3476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 7 7 7 4 4 4 11 11 11 8 8 8 1 3 6 1 3 5 4 4 4 4 4 4 1 1 1 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 2 2 2 23 23 23 24 24 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 4 4 7 7 7 8 8 8 11 11 11 5 5 5 6 6 6 9 9 9 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 5 6 8 15 16 7 17 18 14 23 24 9 9 9 10 10 10 12 19 20 13 21 22 2 17 18 2 17 18 2 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 163.8571 -69.4123 35.5823 77.5724 -46.9777 -161.3868 63.518 -175.9994 -60.4047 54.6282 175.8017 -70.3655 -168.1662 -44.1515 82.2647 73.7626 -52.1872 -178.8318 -79.9091 44.2919 159.6553 -166.5422 -45.7191 72.5626 -178.0069 64.7868 -55.3552 -56.2727 -173.4791 66.379 65.3896 -51.8168 -171.9587 -55.9015 65.7447 -175.0144 -177.999 -56.3528 62.8881 59.5878 -178.7659 -59.5251 61.8193 -178.5724 -59.1663 -57.3134 62.2949 -178.2989 -179.9578 -60.3495 59.0567 56.9569 176.7216 -64.5575 -60.0229 59.7418 178.4627 -179.1977 -59.4331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0386562679 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3633,.7629,1.9705;-3.6427,-.6194,-.6701;2.8775,.1501,1.7664;1.2295,.1872,.7742;.7349,-1.1855,.1243;1.1955,1.1449,-.5153;-1.7549,.7699,.7708;-2.4886,-.5575,.7273;1.6278,-2.103,-.5458;1.5226,2.5429,-.4176;-2.4796,-.9661,-2.0265;2.0056,-1.6415,-1.9316;1.5222,3.122,-1.8082;-2.0056,-2.4048,-2.0714;-1.3694,1.0641,-.2039;-2.419,1.5673,1.1034;-3.0796,-.695,1.6331;-1.8029,-1.4009,.6651;2.5122,-2.2616,.0744;1.0748,-3.0394,-.5871;.7829,3.0416,.2134;2.5016,2.6553,.0535;-3.0163,-.7112,-2.9413;-1.636,-.2762,-1.9587;1.1234,-1.4077,-2.5287;2.6607,-.7713,-1.9154;2.5424,-2.4475,-2.4327;.5476,3.0198,-2.2854;1.7575,4.1845,-1.752;2.2729,2.6461,-2.4392;-2.8395,-3.09,-2.2209;-1.3038,-2.5438,-2.8959;-1.4939,-2.6954,-1.1537; 0.000000 4.431520 0.000000 3.304486 7.002964 0.000000 2.073519 5.145387 1.923993 0.000000 2.900105 4.484936 3.011816 1.597313 0.000000 2.958790 5.152168 3.004131 1.606520 2.460107 0.000000 1.837343 2.751424 4.778496 3.040716 3.231142 3.240240 0.000000 2.793967 1.813392 5.511371 3.792233 3.338937 4.244331 1.517304 0.000000 4.302273 5.476707 3.461859 2.673217 1.445046 3.276660 4.629165 4.577518 0.000000 3.525266 6.061714 3.511562 2.656181 3.849063 1.439072 3.911217 5.197376 4.648824 0.000000 4.841946 1.820106 6.658124 4.788690 3.873924 4.499599 3.371025 2.783923 4.511738 5.560496 0.000000 5.159374 5.877025 4.200622 3.356760 2.459597 3.228997 5.221017 5.333131 1.508654 4.476023 4.536798 0.000000 4.837183 6.478416 4.842167 3.920070 4.786354 2.384798 4.787785 6.004468 5.376322 1.506352 5.724900 4.789552 0.000000 5.391483 2.798394 6.715666 5.028059 3.717228 5.026775 4.268389 3.387887 3.952187 6.297813 1.515451 4.085572 6.561994 0.000000 2.414780 2.866978 4.770092 2.912035 3.097838 2.584964 1.088724 2.179312 4.373842 3.255156 2.945502 4.657889 3.894845 3.990632 0.000000 2.371685 3.069952 5.522732 3.914630 4.299218 3.982775 1.089740 2.158999 5.706759 4.335989 4.027133 6.251752 5.140700 5.101681 1.750375 0.000000 3.101273 2.372183 6.018197 4.481552 4.131212 5.126072 2.155030 1.090256 5.374885 5.989076 3.718316 6.281872 6.898399 4.218933 3.064920 2.415590 0.000000 2.908420 2.403766 5.052201 3.424866 2.603687 4.106664 2.173871 1.088696 3.705274 5.271118 2.809213 4.615801 6.134329 2.921796 2.649419 3.062990 1.750753 0.000000 4.583755 6.413564 2.968518 2.851569 2.078286 3.699364 5.280380 5.323332 1.091827 4.929898 5.568723 2.159909 5.788481 5.003557 5.119025 6.327354 6.012633 4.439607 0.000000 4.802759 5.302599 4.354431 3.505391 2.014530 4.186602 4.935689 4.537023 1.088255 5.602735 4.359397 2.151300 6.297084 3.477724 4.791587 6.023731 5.261552 3.540301 1.763176 0.000000 3.097301 5.811178 3.893557 2.942991 4.228316 2.073292 3.451339 4.890840 5.268459 1.092674 5.632281 5.294084 2.154012 6.531360 2.952461 3.635587 5.558449 5.160059 5.579674 6.140328 0.000000 3.932346 6.999981 3.058063 2.868635 4.228289 2.076228 4.710288 5.973109 4.874842 1.092210 6.500234 4.759126 2.154667 7.101691 4.193166 5.147588 6.698440 5.946070 4.916914 5.905533 1.768764 0.000000 5.773879 2.357812 7.592202 5.713068 4.867729 5.202893 4.191038 3.709529 5.407704 6.128622 1.090825 5.206237 6.047768 2.155619 3.654764 4.680581 4.574844 3.867068 6.485614 5.263089 6.202398 7.123853 0.000000 4.258907 2.409452 5.867651 3.986764 3.284307 3.481400 2.925560 2.832064 3.998135 4.505436 1.091899 3.889159 4.641612 2.163321 2.224156 3.658987 3.893626 2.859557 5.028148 4.106604 4.645100 5.455455 1.749327 0.000000 5.211914 5.176088 4.893944 3.669273 2.690498 3.251836 4.890085 4.936656 2.160884 4.496961 3.664612 1.090575 4.603870 3.315790 4.210499 5.881390 5.957636 4.331723 3.071452 2.536644 5.237406 5.007419 4.218203 3.036314 0.000000 5.157320 6.427029 3.801487 3.193848 2.835641 2.789073 5.393330 5.791743 2.171620 3.810823 5.145219 1.089368 4.057729 4.946420 4.747570 6.354899 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0.2902700 0.2773775 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= 462 461 461 461 462 MxSgAt= 33 MxSgA2= 33. 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= 454 RedAO= T EigKep= 1.61D-05 NBF= 454 NBsUse= 454 1.00D-06 EigRej= -1.00D+00 NBFU= 454 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= 461 461 461 461 461 MxSgAt= 33 MxSgA2= 33. 1 -7.02854496e-01 8.34959415e-01 1.67941525e+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 32 33 16 16 16 15 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002963034 0.003856830 0.011255139 -0.010781499 0.001152144 -0.000471537 0.015554566 -0.000401328 0.008072265 -0.006113469 -0.000289988 -0.000473867 -0.006841576 0.000024815 0.000884940 -0.001494709 -0.005052835 -0.007009099 -0.003346114 0.003372541 -0.003546087 0.001776079 -0.003059335 0.005154217 0.005144426 -0.009520957 -0.004682290 0.002515499 0.011483770 0.000707789 0.003518537 0.001397159 -0.005565888 0.000903997 0.000683613 -0.004089435 0.000218097 0.001550630 -0.002906184 0.002421944 -0.003869780 -0.000080209 0.002296990 -0.000205467 -0.000174514 -0.000359340 0.000636986 0.000939203 -0.001067508 0.000172019 0.000572026 0.001439584 0.000097222 -0.001392059 0.000127458 0.000371014 0.001098376 -0.001786021 -0.000130025 0.000498307 -0.001421951 -0.000761594 0.000596435 0.000909585 -0.001073502 0.000069074 -0.001300166 0.000313072 -0.000676776 0.000498055 0.000431028 0.000885806 -0.001998112 0.000473451 0.000320192 0.000184807 0.002059545 0.001121109 0.001277006 -0.002204096 -0.000704944 -0.002039137 -0.001137725 0.000049412 0.000570247 0.002538042 0.000520810 0.001226402 -0.001841651 -0.000343699 -0.002027534 -0.001173327 -0.000425473 0.001702532 0.000013037 -0.001693632 0.001254358 0.000094690 0.001490595 0.015554566 0.003567076 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2003.03034076114 -2003.03034118619 -0.000000425048 -2003.03034118505 0.000000001143 -2003.03034119260 -0.000000007549 -2003.03034119273 -0.000000000133 -2003.03034119271 0.000000000018 -2003.03034119273 -0.000000000018 -2003.03034119 7 1.998671803503e+03 -7.867098780622e+03 2.302047809411e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415130410 LenY= 1414910918 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) PT205956.200S Thu Sep 5 00:59:51 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 32 33 S S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.331952 0.120493 -0.249342 -0.421596 -0.046517 -0.041326 -0.514069 -0.472450 -0.224660 -0.135953 -0.257638 -0.538557 -0.498995 -0.683845 0.253188 0.235543 0.227404 0.225866 0.199681 0.193502 0.206359 0.210066 0.200524 0.199935 0.167121 0.172682 0.170125 0.159792 0.169718 0.161587 0.161771 0.160277 0.157363 -0.00000 -88.86387 -88.83688 -88.81480 -77.19524 -19.16181 -19.16131 -10.23094 -10.23063 -10.20976 -10.19690 -10.19134 -10.15996 -10.15845 -10.15469 -7.95039 -7.92286 -7.90266 -6.67728 -5.91413 -5.91033 -5.90448 -5.88675 -5.88312 -5.87675 -5.86705 -5.85932 -5.85924 -4.83946 -4.83888 -4.83752 -1.08229 -1.04057 -0.82836 -0.79904 -0.77602 -0.76081 -0.74239 -0.72072 -0.67004 -0.65490 -0.62712 -0.61999 -0.56948 -0.56191 -0.52549 -0.50623 -0.47816 -0.47613 -0.46880 -0.45292 -0.43991 -0.42600 -0.42302 -0.41467 -0.41066 -0.39797 -0.38967 -0.38882 -0.38191 -0.37720 -0.37446 -0.35984 -0.35410 -0.34158 -0.33287 -0.33048 -0.32537 -0.30852 -0.30293 -0.27341 -0.25407 -0.24937 -0.22648 -0.01834 -0.00799 0.00443 0.01153 0.01613 0.01906 0.02210 0.02385 0.02861 0.03226 0.03734 0.04175 0.04455 0.05203 0.05564 0.06164 0.06380 0.06638 0.06641 0.07276 0.07746 0.08188 0.08653 0.08839 0.09009 0.09673 0.10057 0.10289 0.10423 0.10821 0.10852 0.11222 0.11615 0.11916 0.12175 0.12813 0.13178 0.13580 0.14051 0.14246 0.14553 0.14839 0.15371 0.15709 0.16017 0.16294 0.16639 0.17710 0.17894 0.18303 0.18464 0.18675 0.19059 0.19289 0.19769 0.20514 0.20815 0.21137 0.21496 0.21853 0.22784 0.23063 0.23225 0.23625 0.23961 0.24892 0.25011 0.25311 0.25837 0.26235 0.26655 0.26938 0.27723 0.27862 0.28392 0.29285 0.29679 0.30338 0.30640 0.31476 0.31770 0.32485 0.33531 0.34048 0.34287 0.34371 0.34631 0.35487 0.35671 0.36080 0.36256 0.36844 0.37143 0.37954 0.38942 0.39040 0.40432 0.40868 0.41234 0.42370 0.43276 0.43436 0.44164 0.45913 0.46655 0.47889 0.49181 0.50000 0.50432 0.52539 0.53442 0.54801 0.55387 0.56151 0.56465 0.57296 0.58230 0.59091 0.59774 0.60983 0.62870 0.63417 0.63815 0.65528 0.66132 0.66205 0.66609 0.67772 0.68524 0.68832 0.69751 0.70057 0.70915 0.71148 0.72274 0.72328 0.72776 0.73800 0.74530 0.74825 0.75381 0.75898 0.76585 0.77765 0.78697 0.79098 0.80766 0.81747 0.83162 0.84076 0.84592 0.84983 0.85745 0.86275 0.87305 0.88370 0.88740 0.89296 0.90973 0.91688 0.93324 0.93432 0.93792 0.95995 0.96587 0.98121 0.98461 1.00424 1.01662 1.04014 1.05121 1.05983 1.07236 1.07896 1.09205 1.11693 1.12419 1.13728 1.14816 1.15759 1.18564 1.21417 1.22506 1.23518 1.25331 1.27259 1.28343 1.28723 1.31849 1.33410 1.35291 1.36609 1.40440 1.41426 1.46410 1.46791 1.48592 1.49254 1.50682 1.52503 1.53651 1.54189 1.55340 1.56546 1.57198 1.58076 1.59330 1.59507 1.60844 1.61235 1.61877 1.62431 1.62793 1.63650 1.64123 1.65292 1.65522 1.65965 1.66399 1.67094 1.67768 1.68079 1.68642 1.70403 1.70742 1.71379 1.72343 1.73741 1.74559 1.75477 1.76598 1.77404 1.77682 1.79753 1.80885 1.81316 1.82119 1.85181 1.86459 1.86643 1.88163 1.89188 1.91048 1.91905 1.92890 1.93948 1.97251 1.98105 2.00059 2.01864 2.03345 2.05019 2.05957 2.07808 2.09015 2.10108 2.10335 2.11569 2.13817 2.14233 2.15658 2.18651 2.19150 2.20694 2.21974 2.25805 2.29542 2.30039 2.32060 2.33627 2.34358 2.35126 2.37790 2.47586 2.47907 2.48707 2.49958 2.50628 2.51184 2.52065 2.52470 2.53789 2.56309 2.57163 2.58122 2.58620 2.59004 2.60968 2.61606 2.62485 2.62933 2.64272 2.65292 2.65460 2.66634 2.68071 2.68430 2.71910 2.74060 2.75168 2.76768 2.77635 2.79756 2.81758 2.81881 2.84586 2.85100 2.85446 2.87165 2.89794 2.90323 2.92436 2.92842 2.93952 2.97075 2.97791 3.02880 3.08705 3.11970 3.14481 3.16090 3.18262 3.26573 3.28014 3.29971 3.33449 3.34915 3.43985 3.74465 3.77882 3.78436 3.81144 3.81725 3.82513 3.82749 3.83255 3.83546 3.84035 3.86034 3.96579 4.01211 4.11344 4.18759 4.23302 4.24479 5.10124 5.10377 5.12966 5.19061 5.46134 5.51582 7.16796 7.91299 7.95200 7.98289 13.95212 13.98408 14.02677 17.34354 17.35469 17.36004 17.36746 17.45208 17.46291 17.48088 17.49223 17.51704 23.83838 23.84975 23.85376 23.87526 23.88742 23.98050 23.98881 24.01341 49.89733 49.92396 163.29813 189.09830 189.12534 189.17745 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 32 33 S S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.280418 0.008331 -0.302803 -0.323460 -0.063543 -0.069102 -0.578414 -0.312075 -0.164142 -0.195725 -0.249333 -0.559121 -0.504165 -0.654398 0.244249 0.233790 0.219777 0.243683 0.197932 0.192512 0.213536 0.213328 0.201657 0.208314 0.170576 0.175052 0.171377 0.164620 0.172043 0.167558 0.166672 0.164055 0.166803 -0.00000 -1.24506407e+00 1.67176212e+00 1.08058670e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1646 4.2492 2.7466 5.9678 -143.8123 -115.1402 -106.8650 6.2717 -6.5707 -2.9497 -21.8731 6.7990 15.0742 6.2717 -6.5707 -2.9497 -14.0672 22.3985 18.5596 -10.9301 45.4077 17.5307 13.1320 18.5143 -8.9799 -10.9914 -4070.5423 -1516.8872 -1201.3152 -42.1352 -109.9275 64.4751 -19.8554 -12.8158 -13.0907 -867.0803 -837.5644 -451.1621 0.0991 -15.3367 37.3801 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2003.0303412 7.471E-9 4.529E-6 -10.9638563,11.2555414,-0.2916851,-6.7127863,-8.8436364,-3.3855292 C01 [X(C8H19O2P1S3)] -0.42714 0.342685 -2.2831468 -0.000006793 0.000005837 0.000008145 0.000001210 0.000004754 0.000004550 -0.000004366 0.000002892 -0.000004448 0.000010693 -0.000010910 -0.000009567 0.000007345 0.000008647 -0.000003651 -0.000007165 -0.000004287 0.000002465 -0.000002339 -0.000004015 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255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.33,.651,2.1427;-3.5934,-.6481,-.6905;3.0285,.358,1.8439;1.3099,.0131,.9723;.9624,-1.5232,.6447;1.1039,.6694,-.4887;-1.7158,.6744,.9005;-2.2682,-.7063,.5817;1.923,-2.4738,.0628;1.3254,2.0916,-.7553;-2.6785,-.0107,-2.1618;2.0573,-2.303,-1.4349;.7213,2.3876,-2.1081;-1.4424,-.8145,-2.5445;-1.3441,1.1848,.0144;-2.4716,1.3074,1.3685;-2.7371,-1.148,1.4628;-1.4821,-1.3801,.2466;2.879,-2.3544,.5768;1.5041,-3.4453,.3211;.8508,2.6793,.0347;2.4016,2.2742,-.7368;-3.4256,-.0379,-2.9586;-2.4251,1.0373,-1.9909;1.0864,-2.391,-1.9268;2.4974,-1.3374,-1.6903;2.7126,-3.0915,-1.8168;-.3544,2.1989,-2.1029;.8898,3.4393,-2.3547;1.1851,1.7714,-2.8818;-1.6912,-1.8625,-2.731;-1.0038,-.397,-3.4565;-.6789,-.7722,-1.7679; Gaussian 16 GINC-DEPAZ15 ALCAMI Optimization Disulfoton CONF923 water EM64L-G16RevC.01 93 C1[X(C8H19O2PS3)] 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 0 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.33,.651,2.1427;-3.5934,-.6481,-.6905;3.0285,.358,1.8439;1.3099,.0131,.9723;.9624,-1.5232,.6447;1.1039,.6694,-.4887;-1.7158,.6744,.9005;-2.2682,-.7063,.5817;1.923,-2.4738,.0628;1.3254,2.0916,-.7553;-2.6785,-.0107,-2.1618;2.0573,-2.303,-1.4349;.7213,2.3876,-2.1081;-1.4424,-.8145,-2.5445;-1.3441,1.1848,.0144;-2.4716,1.3074,1.3685;-2.7371,-1.148,1.4628;-1.4821,-1.3801,.2466;2.879,-2.3544,.5768;1.5041,-3.4453,.3211;.8508,2.6793,.0347;2.4016,2.2742,-.7368;-3.4256,-.0379,-2.9586;-2.4251,1.0373,-1.9909;1.0864,-2.391,-1.9268;2.4974,-1.3374,-1.6903;2.7126,-3.0915,-1.8168;-.3544,2.1989,-2.1029;.8898,3.4393,-2.3547;1.1851,1.7714,-2.8818;-1.6912,-1.8625,-2.731;-1.0038,-.397,-3.4565;-.6789,-.7722,-1.7679; Optimization Disulfoton CONF923 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 33 32 32 32 31 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 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 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 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 R32 1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 7 8 11 4 5 6 9 10 8 15 16 17 18 12 19 20 13 21 22 14 23 24 25 26 27 28 29 30 31 32 33 2.1132 1.8613 1.838 1.8461 1.9577 1.6088 1.6148 1.4714 1.4639 1.5209 1.088 1.0913 1.0915 1.0882 1.5135 1.0919 1.089 1.5108 1.0931 1.0917 1.5233 1.0926 1.0916 1.0919 1.0915 1.094 1.0921 1.0933 1.0925 1.0932 1.0947 1.0898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A53 A54 A55 A56 A57 A58 4 8 1 1 1 3 3 5 4 4 1 1 1 8 8 15 2 2 2 7 7 17 5 5 5 12 12 19 6 6 6 13 13 21 2 2 2 14 14 23 9 9 9 25 25 26 10 10 10 28 28 29 11 11 11 31 31 32 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 11 3 5 6 5 6 6 9 10 8 15 16 15 16 16 7 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 102.2351 101.8418 112.4248 103.5002 106.2257 116.6475 116.3079 100.1559 123.8132 122.7069 113.5089 107.159 103.6936 112.2856 111.4062 108.2877 112.2232 105.1796 109.1054 110.743 111.3688 107.9544 112.1102 108.3449 103.3806 112.0758 111.6832 108.8272 107.0306 108.9636 107.9728 111.6017 112.1247 109.0233 114.847 103.5126 108.7697 111.01 110.9481 107.2659 110.9664 111.5373 108.496 108.9273 108.502 108.3273 110.8419 109.1943 110.7256 108.6083 108.9103 108.5024 111.3506 109.4645 111.6513 108.3382 108.5519 107.3476 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 7 7 7 4 4 4 11 11 11 8 8 8 1 3 6 1 3 5 4 4 4 4 4 4 1 1 1 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 4 4 7 7 7 8 8 8 11 11 11 5 5 5 6 6 6 9 9 9 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 5 6 8 15 16 7 17 18 14 23 24 9 9 9 10 10 10 12 19 20 13 21 22 2 17 18 2 17 18 2 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 163.8571 -69.4123 35.5823 77.5724 -46.9777 -161.3868 63.518 -175.9994 -60.4047 54.6282 175.8017 -70.3655 -168.1662 -44.1515 82.2647 73.7626 -52.1872 -178.8318 -79.9091 44.2919 159.6553 -166.5422 -45.7191 72.5626 -178.0069 64.7868 -55.3552 -56.2727 -173.4791 66.379 65.3896 -51.8168 -171.9587 -55.9015 65.7447 -175.0144 -177.999 -56.3528 62.8881 59.5878 -178.7659 -59.5251 61.8193 -178.5724 -59.1663 -57.3134 62.2949 -178.2989 -179.9578 -60.3495 59.0567 56.9569 176.7216 -64.5575 -60.0229 59.7418 178.4627 -179.1977 -59.4331 59.2879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00177 0.00261 0.00283 0.00295 0.00366 0.00465 0.00650 0.00857 0.00938 0.00999 0.02340 0.03803 0.03957 0.04225 0.04290 0.04298 0.04399 0.04410 0.04425 0.04440 0.04516 0.04540 0.04617 0.04722 0.05091 0.05987 0.06338 0.07485 0.08873 0.09013 0.09275 0.09331 0.09407 0.10644 0.10936 0.11306 0.11330 0.12057 0.12125 0.12209 0.12349 0.12416 0.12530 0.13086 0.13856 0.14003 0.14250 0.14503 0.15514 0.16066 0.16400 0.16439 0.16522 0.17012 0.17458 0.17988 0.18288 0.20761 0.22374 0.23394 0.24003 0.24900 0.25486 0.26397 0.27794 0.29670 0.30001 0.30479 0.31437 0.32142 0.33105 0.33163 0.33239 0.33473 0.33535 0.33594 0.33647 0.33700 0.33798 0.33879 0.33993 0.34099 0.34202 0.34366 0.34454 0.34807 0.34948 0.34996 0.35412 0.36227 0.38981 0.43691 0.82294 Angle between quadratic step and forces= 75.09 degrees. 1 2 0.00044176 0.00000023 0.00000006 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 R32 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 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.99346 3.51730 3.47334 3.48860 3.69944 3.04027 3.05159 2.78056 2.76633 2.87402 2.05602 2.06217 2.06271 2.05649 2.86002 2.06344 2.05784 2.85499 2.06558 2.06300 2.87865 2.06474 2.06289 2.06342 2.06266 2.06741 2.06384 2.06598 2.06448 2.06582 2.06871 2.05951 1.78434 1.77748 1.96218 1.80642 1.85399 2.03588 2.02996 1.74805 2.16095 2.14164 1.98110 1.87028 1.80980 1.95975 1.94441 1.88998 1.95866 1.83573 1.90425 1.93283 1.94375 1.88416 1.95669 1.89098 1.80433 1.95609 1.94924 1.89939 1.86804 1.90177 1.88448 1.94782 1.95695 1.90282 2.00446 1.80664 1.89839 1.93749 1.93641 1.87214 1.93673 1.94669 1.89361 1.90114 1.89372 1.89067 1.93456 1.90580 1.93253 1.89557 1.90084 1.89372 1.94343 1.91052 1.94868 1.89086 1.89459 1.87357 2.85985 -1.21147 0.62103 1.35389 -0.81992 -2.81673 1.10860 -3.07177 -1.05426 0.95344 3.06832 -1.22811 -2.93505 -0.77059 1.43579 1.28740 -0.91084 -3.12120 -1.39468 0.77304 2.78651 -2.90671 -0.79795 1.26646 -3.10681 1.13074 -0.96613 -0.98214 -3.02778 1.15853 1.14126 -0.90437 -3.00125 -0.97567 1.14746 -3.05458 -3.10667 -0.98354 1.09760 1.04000 -3.12005 -1.03891 1.07895 -3.11668 -1.03265 -1.00031 1.08725 -3.11190 -3.14086 -1.05330 1.03073 0.99409 3.08437 -1.12674 -1.04760 1.04269 3.11476 -3.12759 -1.03730 1.03477 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 -0.00002 -0.00004 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00005 -0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00004 0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00004 -0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00003 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00005 0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00029 -0.00027 -0.00028 -0.00017 -0.00019 -0.00018 0.00035 0.00036 0.00037 0.00025 0.00028 0.00029 0.00018 0.00019 0.00022 0.00070 0.00072 0.00070 0.00030 0.00025 0.00025 -0.00078 -0.00080 -0.00081 0.00006 0.00009 0.00003 0.00008 0.00011 0.00005 0.00010 0.00013 0.00008 0.00004 0.00006 0.00005 0.00006 0.00009 0.00008 0.00007 0.00010 0.00009 -0.00035 -0.00039 -0.00035 -0.00030 -0.00035 -0.00031 -0.00035 -0.00040 -0.00036 0.00002 0.00002 0.00005 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00008 0.00000 -0.00002 -0.00004 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00005 -0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00004 0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00004 -0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00003 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00005 0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00029 -0.00027 -0.00028 -0.00017 -0.00019 -0.00018 0.00035 0.00036 0.00037 0.00025 0.00028 0.00029 0.00018 0.00019 0.00022 0.00070 0.00072 0.00070 0.00030 0.00025 0.00025 -0.00078 -0.00080 -0.00081 0.00006 0.00009 0.00003 0.00008 0.00011 0.00005 0.00010 0.00013 0.00008 0.00004 0.00006 0.00005 0.00006 0.00009 0.00008 0.00007 0.00010 0.00009 -0.00035 -0.00039 -0.00035 -0.00030 -0.00035 -0.00031 -0.00035 -0.00040 -0.00036 0.00002 0.00002 0.00005 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00002 3.99354 3.51731 3.47332 3.48856 3.69941 3.04024 3.05158 2.78054 2.76635 2.87399 2.05602 2.06218 2.06271 2.05651 2.86002 2.06345 2.05784 2.85497 2.06558 2.06300 2.87865 2.06474 2.06289 2.06343 2.06267 2.06741 2.06385 2.06598 2.06447 2.06583 2.06870 2.05953 1.78432 1.77742 1.96218 1.80643 1.85395 2.03590 2.02997 1.74805 2.16096 2.14162 1.98109 1.87029 1.80975 1.95976 1.94443 1.88998 1.95864 1.83570 1.90424 1.93287 1.94375 1.88418 1.95669 1.89098 1.80435 1.95606 1.94927 1.89938 1.86801 1.90175 1.88447 1.94782 1.95699 1.90283 2.00445 1.80667 1.89838 1.93749 1.93639 1.87214 1.93674 1.94668 1.89362 1.90116 1.89369 1.89066 1.93452 1.90581 1.93256 1.89555 1.90085 1.89374 1.94342 1.91053 1.94868 1.89086 1.89457 1.87359 2.85955 -1.21174 0.62075 1.35372 -0.82010 -2.81691 1.10895 -3.07141 -1.05389 0.95370 3.06859 -1.22782 -2.93487 -0.77040 1.43601 1.28810 -0.91011 -3.12050 -1.39438 0.77329 2.78676 -2.90748 -0.79875 1.26565 -3.10675 1.13083 -0.96610 -0.98207 -3.02767 1.15858 1.14137 -0.90424 -3.00117 -0.97563 1.14753 -3.05452 -3.10660 -0.98345 1.09769 1.04008 -3.11995 -1.03882 1.07860 -3.11707 -1.03300 -1.00061 1.08690 -3.11221 -3.14121 -1.05370 1.03037 0.99411 3.08439 -1.12669 -1.04762 1.04266 3.11477 -3.12760 -1.03732 1.03479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001384 0.000442 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.287786e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 7 8 11 4 5 6 9 10 8 15 16 17 18 12 19 20 13 21 22 14 23 24 25 26 27 28 29 30 31 32 33 2.1132 1.8613 1.838 1.8461 1.9577 1.6088 1.6148 1.4714 1.4639 1.5209 1.088 1.0913 1.0915 1.0882 1.5135 1.0919 1.089 1.5108 1.0931 1.0917 1.5233 1.0926 1.0916 1.0919 1.0915 1.094 1.0921 1.0933 1.0925 1.0932 1.0947 1.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 A58 4 8 1 1 1 3 3 5 4 4 1 1 1 8 8 15 2 2 2 7 7 17 5 5 5 12 12 19 6 6 6 13 13 21 2 2 2 14 14 23 9 9 9 25 25 26 10 10 10 28 28 29 11 11 11 31 31 32 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 11 3 5 6 5 6 6 9 10 8 15 16 15 16 16 7 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 102.2351 101.8418 112.4248 103.5002 106.2257 116.6475 116.3079 100.1559 123.8132 122.7069 113.5089 107.159 103.6936 112.2856 111.4062 108.2877 112.2232 105.1796 109.1054 110.743 111.3688 107.9544 112.1102 108.3449 103.3806 112.0758 111.6832 108.8272 107.0306 108.9636 107.9728 111.6017 112.1247 109.0233 114.847 103.5126 108.7697 111.01 110.9481 107.2659 110.9664 111.5373 108.496 108.9273 108.502 108.3273 110.8419 109.1943 110.7256 108.6083 108.9103 108.5024 111.3506 109.4645 111.6513 108.3382 108.5519 107.3476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 7 7 7 4 4 4 11 11 11 8 8 8 1 3 6 1 3 5 4 4 4 4 4 4 1 1 1 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 2 2 2 23 23 23 24 24 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 4 4 7 7 7 8 8 8 11 11 11 5 5 5 6 6 6 9 9 9 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 5 6 8 15 16 7 17 18 14 23 24 9 9 9 10 10 10 12 19 20 13 21 22 2 17 18 2 17 18 2 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 163.8571 -69.4123 35.5823 77.5724 -46.9777 -161.3868 63.518 -175.9994 -60.4047 54.6282 175.8017 -70.3655 -168.1662 -44.1515 82.2647 73.7626 -52.1872 -178.8318 -79.9091 44.2919 159.6553 -166.5422 -45.7191 72.5626 -178.0069 64.7868 -55.3552 -56.2727 -173.4791 66.379 65.3896 -51.8168 -171.9587 -55.9015 65.7447 -175.0144 -177.999 -56.3528 62.8881 59.5878 -178.7659 -59.5251 61.8193 -178.5724 -59.1663 -57.3134 62.2949 -178.2989 -179.9578 -60.3495 59.0567 56.9569 176.7216 -64.5575 -60.0229 59.7418 178.4627 -179.1977 -59.4331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 468 A 454 A 454 712 468 73 73 1563.3829713520 33 33 33 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 -0.0418002075 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.512798 0.000000 3.384453 7.161423 0.000000 2.113246 5.219636 1.957657 0.000000 2.939655 4.827481 3.040715 1.608841 0.000000 2.996761 4.882743 3.040106 1.614834 2.472298 0.000000 1.861276 2.793890 4.847573 3.097949 3.473913 3.143326 0.000000 2.834733 1.838010 5.548041 3.670469 3.332867 3.795882 1.520868 0.000000 4.377975 5.859362 3.523345 2.718106 1.471407 3.294720 4.884102 4.578148 0.000000 3.635186 5.630784 3.558352 2.702826 3.893477 1.463877 3.741602 4.746568 4.676542 0.000000 4.947973 1.846090 6.982239 5.072501 4.839493 4.191427 3.282328 2.859885 5.673633 4.735966 0.000000 5.217791 5.934954 4.333092 3.423195 2.476283 3.261890 5.343787 5.032494 1.513460 4.506741 5.311398 0.000000 4.710637 5.462734 5.006054 3.933617 4.788579 2.391846 4.233884 5.073798 5.458065 1.510796 4.160880 4.923423 0.000000 5.035424 2.844621 6.373556 4.541807 4.056701 3.593299 3.762927 3.235230 4.569228 4.394038 1.523315 3.961672 3.889100 0.000000 2.417224 2.985972 4.811453 3.055117 3.612547 2.551704 1.087997 2.179857 4.905282 2.922554 2.818827 5.082817 3.196477 3.248834 0.000000 2.369988 3.053210 5.601641 4.016392 4.508726 4.079201 1.091255 2.171486 5.942645 4.420742 3.773986 6.434692 4.842251 4.568704 1.766264 0.000000 3.081038 2.370739 5.971196 4.238673 3.807387 4.675913 2.163429 1.091540 5.043228 5.649741 3.799357 5.719890 6.100160 4.224504 3.078992 2.471533 0.000000 3.008035 2.423208 5.090990 3.203558 2.480839 3.380598 2.168743 1.088249 3.581153 4.575956 3.017832 4.025738 4.959343 2.848153 2.579107 3.075813 1.762977 0.000000 4.667124 6.812475 2.997559 2.867715 2.090143 3.664677 5.512795 5.404571 1.091927 4.894437 6.624101 2.173720 5.860971 5.548742 5.538633 6.531781 5.812079 4.480746 0.000000 4.843753 5.901909 4.371281 3.524535 2.022988 4.212655 5.260770 4.669056 1.088962 5.643392 5.954438 2.166624 6.366769 4.880027 5.444598 6.284205 4.956676 3.631486 1.773584 0.000000 3.154694 5.598989 3.661169 2.863308 4.248050 2.092289 3.369973 4.635648 5.263598 1.093059 4.951393 5.332858 2.166380 4.910946 2.655461 3.833959 5.436974 4.686831 5.453987 6.165987 0.000000 4.288142 6.669509 3.274882 3.037352 4.289539 2.078694 4.710986 5.694586 4.838597 1.091694 5.749645 4.642920 2.171785 5.252018 3.972586 5.395835 6.554073 5.422568 4.835014 5.885281 1.778900 0.000000 6.006748 2.354667 8.054607 6.154628 5.868991 5.207398 4.280549 3.784158 6.608394 5.653487 1.092612 6.124940 4.878847 2.169737 3.829693 4.630688 4.610367 3.981485 7.590357 6.831453 5.884762 6.651200 0.000000 4.650352 2.428289 6.701422 4.876427 4.997810 3.852991 2.999150 3.111740 5.954158 4.087147 1.091633 5.617716 3.425867 2.168224 2.282927 3.370544 4.098954 3.426341 6.799275 6.393538 4.186946 5.138047 1.758831 0.000000 5.274560 5.144589 5.054431 3.772870 2.716840 3.381477 5.024215 4.514841 2.159976 4.639310 4.460431 1.091917 4.795907 3.043310 4.739375 6.098861 5.258670 3.513210 3.079428 2.517737 5.441566 4.990906 5.192303 4.907918 0.000000 5.161358 6.210689 3.955639 3.213021 2.800528 2.722663 5.339530 5.317001 2.166763 3.742413 5.363972 1.091515 4.147825 4.065103 4.901449 6.406360 6.113712 4.426008 2.513914 3.078199 4.671243 3.736486 6.195116 5.473591 1.776761 0.000000 6.240322 6.855994 5.039852 4.402908 3.403208 4.300738 6.416917 6.020792 2.130258 5.469533 6.218869 1.094026 5.837001 4.793579 6.172251 7.508135 6.650716 4.978128 2.510074 2.481143 6.340079 5.482087 6.950257 6.593411 1.774077 1.771803 0.000000 4.519048 4.537766 5.514553 4.123642 4.810172 2.659257 3.632857 4.394238 5.631316 2.156240 3.207335 5.150748 1.092137 3.234066 2.547724 4.162611 5.439966 4.427342 6.194240 6.417673 2.500486 3.076927 3.894586 2.376866 4.813938 4.561627 6.121844 0.000000 5.430379 6.290899 5.629941 4.794154 5.798968 3.346624 5.002986 5.981683 6.471218 2.136309 4.967093 5.931526 1.093271 4.854833 3.960524 5.450293 6.983615 5.968192 6.790971 7.411732 2.507609 2.502082 5.574794 4.109780 5.849205 5.083496 6.801664 1.774826 0.000000 5.366263 5.787042 5.265778 4.238107 4.831221 2.635923 4.891264 5.482660 5.218965 2.155041 4.315249 4.410817 1.092474 3.701905 3.889614 5.625958 6.540816 5.180064 5.643928 6.129755 3.072781 2.516668 4.953597 3.790238 4.271655 3.578602 5.207239 1.777531 1.773920 0.000000 5.650134 3.042515 6.938024 5.122382 4.307236 4.387573 4.429939 3.555796 4.608864 5.351492 2.174417 3.990587 4.926580 1.093183 4.116296 5.240526 4.380966 3.023673 5.663035 4.693628 5.893946 6.151381 2.527728 3.081436 2.939540 4.347743 4.662542 4.321636 5.908616 4.636894 0.000000 5.736219 3.797369 6.702562 5.013575 4.685578 3.793099 4.542974 4.242808 5.026453 4.349168 2.151799 4.133989 3.542356 1.094712 3.829565 5.323549 5.269586 3.861157 5.930866 5.463657 5.009174 5.111620 2.498467 2.495085 3.268742 4.032628 4.874454 2.998832 4.417792 3.134249 1.773832 0.000000 4.176197 3.109751 5.297923 3.475770 3.013142 2.625455 3.207544 2.837378 3.607966 3.639278 2.175621 3.152977 3.472812 1.089847 2.729291 4.168380 3.849046 2.252348 4.545327 4.034221 4.183570 4.453433 3.082412 2.524493 2.400425 3.227134 4.109010 3.007481 4.532273 3.344410 1.772269 1.760009 0.000000 C8H19O2PS3 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 0 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4874,-2.228,-.1184;-3.6621,-.5362,-.6523;3.4646,-.6268,.0458;1.5301,-.39,-.1381;1.015,.3196,-1.4871;.8154,.5461,.9667;-1.2635,-1.6848,.2039;-1.9575,-1.1148,-1.0235;1.6389,1.5169,-2.0721;.9836,.34,2.4062;-3.3456,.829,.5493;1.2027,2.7861,-1.3726;-.0743,1.1673,3.0983;-2.3848,1.9042,.058;-1.2328,-.9746,1.0275;-1.7557,-2.5937,.5536;-2.0767,-1.8816,-1.7912;-1.3887,-.2936,-1.4551;2.7228,1.3864,-2.0475;1.3056,1.4938,-3.1086;.8712,-.7243,2.6282;1.9935,.655,2.6759;-4.3395,1.245,.7307;-2.999,.3961,1.4895;.1149,2.8807,-1.3771;1.5565,2.8166,-.3404;1.6278,3.6407,-1.9073;-1.0751,.8344,2.8146;.0356,1.0589,4.1806;.0329,2.2241,2.843;-2.733,2.3523,-.8764;-2.3064,2.695,.8109;-1.3828,1.506,-.1007; 0.5503824 0.2902700 0.2773775 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= 454 RedAO= T EigKep= 1.61D-05 NBF= 454 NBsUse= 454 1.00D-06 EigRej= -1.00D+00 NBFU= 454 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= 461 461 461 461 461 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2003.03034119279 -2003.03034119 1 1.998671803853e+03 -7.867098789159e+03 2.302047817598e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415130410 LenY= 1414910918 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= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 10185 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.78D-14 1.00D-09 XBig12= 2.14D+02 3.90D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.78D-14 1.00D-09 XBig12= 3.59D+01 7.30D-01. 99 vectors produced by pass 2 Test12= 2.78D-14 1.00D-09 XBig12= 4.49D-01 8.15D-02. 99 vectors produced by pass 3 Test12= 2.78D-14 1.00D-09 XBig12= 2.27D-03 5.85D-03. 99 vectors produced by pass 4 Test12= 2.78D-14 1.00D-09 XBig12= 1.86D-05 4.61D-04. 79 vectors produced by pass 5 Test12= 2.78D-14 1.00D-09 XBig12= 4.12D-08 1.41D-05. 21 vectors produced by pass 6 Test12= 2.78D-14 1.00D-09 XBig12= 6.01D-11 6.13D-07. 3 vectors produced by pass 7 Test12= 2.78D-14 1.00D-09 XBig12= 7.17D-14 2.41D-08. 1 vectors produced by pass 8 Test12= 2.78D-14 1.00D-09 XBig12= 8.77D-17 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 599 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.882 0.713 261.604 -0.773 3.607 243.420 329.029 0.600 269.932 2.004 5.124 247.385 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT35913.800S Thu Sep 5 02:15:02 2024 -88.86387 -88.83688 -88.81480 -77.19523 -19.16181 -19.16131 -10.23094 -10.23063 -10.20976 -10.19690 -10.19134 -10.15996 -10.15845 -10.15469 -7.95039 -7.92286 -7.90266 -6.67728 -5.91413 -5.91033 -5.90448 -5.88675 -5.88312 -5.87675 -5.86705 -5.85932 -5.85924 -4.83946 -4.83888 -4.83752 -1.08229 -1.04057 -0.82836 -0.79904 -0.77602 -0.76081 -0.74239 -0.72072 -0.67004 -0.65490 -0.62712 -0.61999 -0.56948 -0.56191 -0.52549 -0.50623 -0.47816 -0.47613 -0.46880 -0.45292 -0.43991 -0.42600 -0.42302 -0.41467 -0.41066 -0.39797 -0.38967 -0.38882 -0.38191 -0.37720 -0.37446 -0.35984 -0.35410 -0.34158 -0.33287 -0.33048 -0.32537 -0.30852 -0.30293 -0.27341 -0.25407 -0.24937 -0.22648 -0.01834 -0.00799 0.00443 0.01153 0.01613 0.01906 0.02210 0.02385 0.02861 0.03226 0.03734 0.04175 0.04455 0.05203 0.05564 0.06164 0.06380 0.06638 0.06641 0.07276 0.07746 0.08188 0.08653 0.08839 0.09009 0.09673 0.10057 0.10289 0.10423 0.10821 0.10852 0.11222 0.11615 0.11916 0.12175 0.12813 0.13178 0.13580 0.14051 0.14246 0.14553 0.14839 0.15371 0.15709 0.16017 0.16294 0.16639 0.17710 0.17894 0.18303 0.18464 0.18675 0.19059 0.19289 0.19769 0.20514 0.20815 0.21137 0.21496 0.21853 0.22784 0.23063 0.23225 0.23625 0.23961 0.24892 0.25011 0.25311 0.25837 0.26235 0.26655 0.26938 0.27723 0.27862 0.28392 0.29285 0.29679 0.30338 0.30640 0.31476 0.31770 0.32485 0.33531 0.34048 0.34287 0.34371 0.34631 0.35487 0.35671 0.36080 0.36256 0.36844 0.37143 0.37954 0.38942 0.39040 0.40432 0.40868 0.41234 0.42370 0.43276 0.43436 0.44164 0.45913 0.46655 0.47889 0.49181 0.50000 0.50432 0.52539 0.53442 0.54801 0.55387 0.56151 0.56465 0.57296 0.58230 0.59091 0.59774 0.60983 0.62870 0.63417 0.63815 0.65528 0.66132 0.66205 0.66609 0.67772 0.68524 0.68832 0.69751 0.70057 0.70915 0.71148 0.72274 0.72328 0.72776 0.73800 0.74530 0.74825 0.75381 0.75898 0.76585 0.77765 0.78697 0.79098 0.80766 0.81747 0.83162 0.84076 0.84592 0.84983 0.85745 0.86275 0.87305 0.88370 0.88740 0.89296 0.90973 0.91688 0.93324 0.93432 0.93792 0.95995 0.96587 0.98121 0.98461 1.00424 1.01662 1.04014 1.05121 1.05983 1.07236 1.07896 1.09205 1.11693 1.12419 1.13728 1.14816 1.15759 1.18564 1.21417 1.22506 1.23518 1.25331 1.27259 1.28343 1.28723 1.31849 1.33410 1.35291 1.36609 1.40440 1.41426 1.46410 1.46791 1.48592 1.49254 1.50682 1.52503 1.53651 1.54189 1.55340 1.56546 1.57198 1.58076 1.59330 1.59507 1.60844 1.61235 1.61877 1.62431 1.62793 1.63650 1.64123 1.65292 1.65522 1.65965 1.66399 1.67094 1.67768 1.68079 1.68642 1.70403 1.70742 1.71379 1.72343 1.73741 1.74559 1.75477 1.76598 1.77404 1.77682 1.79753 1.80885 1.81316 1.82119 1.85181 1.86459 1.86643 1.88163 1.89188 1.91048 1.91905 1.92890 1.93948 1.97251 1.98105 2.00059 2.01864 2.03345 2.05019 2.05957 2.07808 2.09015 2.10108 2.10335 2.11569 2.13817 2.14233 2.15658 2.18651 2.19150 2.20694 2.21974 2.25805 2.29542 2.30039 2.32060 2.33627 2.34358 2.35126 2.37790 2.47586 2.47907 2.48707 2.49958 2.50628 2.51184 2.52065 2.52470 2.53789 2.56309 2.57163 2.58122 2.58620 2.59004 2.60968 2.61606 2.62485 2.62933 2.64272 2.65292 2.65460 2.66634 2.68071 2.68430 2.71910 2.74060 2.75168 2.76768 2.77635 2.79756 2.81758 2.81881 2.84586 2.85100 2.85446 2.87165 2.89794 2.90323 2.92436 2.92842 2.93952 2.97075 2.97791 3.02880 3.08705 3.11970 3.14481 3.16090 3.18262 3.26573 3.28014 3.29971 3.33449 3.34915 3.43985 3.74465 3.77882 3.78436 3.81144 3.81725 3.82513 3.82749 3.83255 3.83546 3.84035 3.86034 3.96579 4.01211 4.11344 4.18759 4.23302 4.24479 5.10124 5.10377 5.12966 5.19061 5.46134 5.51582 7.16796 7.91299 7.95200 7.98289 13.95212 13.98408 14.02677 17.34354 17.35469 17.36004 17.36746 17.45208 17.46291 17.48088 17.49223 17.51704 23.83838 23.84975 23.85376 23.87526 23.88742 23.98050 23.98881 24.01341 49.89733 49.92396 163.29813 189.09830 189.12534 189.17745 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 32 33 S S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.280418 0.008331 -0.302803 -0.323460 -0.063543 -0.069102 -0.578414 -0.312075 -0.164142 -0.195725 -0.249333 -0.559121 -0.504165 -0.654398 0.244249 0.233790 0.219777 0.243683 0.197932 0.192512 0.213536 0.213328 0.201657 0.208314 0.170576 0.175052 0.171377 0.164620 0.172043 0.167558 0.166672 0.164055 0.166803 -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 S S S P O O C C C C C C C C 0.280418 0.008331 -0.302803 -0.323460 -0.063543 -0.069102 -0.100375 0.151385 0.226301 0.231139 0.160638 -0.042117 0.000056 -0.156868 0.00000 -1.24506362e+00 1.67176244e+00 1.08058651e+00 3.11882350e+02 7.12525273e-01 2.61604433e+02 -7.73386147e-01 3.60723072e+00 2.43420169e+02 -1.6345 -0.0023 -0.0016 -0.0010 8.5502 11.2884 32.2352 43.4226 53.8294 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 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.1271 43.0504 53.5005 62.5598 69.1842 76.3863 87.8241 93.9885 126.1402 149.2052 155.1693 169.2259 203.3407 217.9675 242.8715 252.1096 267.6317 271.9884 278.3722 302.7811 323.4714 342.9630 366.8580 386.2788 421.0521 444.6477 508.8733 619.5069 628.5085 660.9499 725.4851 735.2402 749.8444 768.6553 785.8784 818.5951 824.0594 912.5724 945.9993 965.4336 982.8153 1001.9774 1023.2901 1037.4430 1062.5007 1079.0607 1107.6921 1117.1485 1168.8266 1176.1892 1177.9872 1256.4412 1276.7258 1305.3976 1309.9158 1312.6464 1325.8915 1339.0820 1391.2789 1391.9035 1407.3963 1412.3532 1416.8597 1454.8021 1464.1132 1466.2218 1467.0400 1469.1034 1476.7156 1478.6994 1479.7236 1491.2031 1500.1147 1505.8634 3027.9742 3037.7028 3037.9228 3049.4778 3055.6895 3068.7284 3077.9640 3083.9289 3085.9552 3095.4809 3099.0117 3104.3096 3107.3364 3112.7698 3120.9001 3127.9226 3137.0701 3137.4339 3154.8824 3.1869 3.5061 2.6018 4.5930 3.7816 2.6495 2.9165 4.2805 3.4702 3.2073 2.2851 3.6903 3.0249 3.3755 2.5900 2.0714 1.9998 1.2976 1.7199 2.4394 4.7765 4.0370 5.1676 4.3367 5.6643 4.2837 8.0491 13.6692 4.4107 6.1268 2.5345 5.4541 1.5440 4.8865 1.1745 1.1326 1.0977 4.1973 3.8927 1.4957 1.9438 2.7438 3.7276 4.1334 1.4782 1.6933 1.9936 2.0355 1.5263 1.5526 1.0928 1.1695 1.1800 1.0973 1.2462 1.0935 1.1181 1.2147 1.2057 1.2063 1.2201 1.2718 1.3112 1.0922 1.0404 1.0433 1.0697 1.0631 1.0561 1.0624 1.0595 1.0493 1.0794 1.0829 1.0391 1.0359 1.0352 1.0580 1.0596 1.0631 1.0625 1.0644 1.1003 1.1068 1.1041 1.1002 1.1020 1.1027 1.1058 1.1004 1.1056 1.0998 1.1049 0.0019 0.0038 0.0044 0.0106 0.0107 0.0091 0.0133 0.0223 0.0325 0.0421 0.0324 0.0623 0.0737 0.0945 0.0900 0.0776 0.0844 0.0566 0.0785 0.1318 0.2945 0.2798 0.4098 0.3812 0.5917 0.4990 1.2280 3.0909 1.0266 1.5770 0.7860 1.7371 0.5115 1.7010 0.4274 0.4472 0.4392 2.0595 2.0525 0.8214 1.1062 1.6230 2.2997 2.6211 0.9832 1.1616 1.4412 1.4967 1.2286 1.2655 0.8934 1.0877 1.1333 1.1017 1.2599 1.1101 1.1581 1.2833 1.3750 1.3770 1.4239 1.4947 1.5508 1.3619 1.3140 1.3214 1.3564 1.3519 1.3569 1.3686 1.3668 1.3747 1.4312 1.4468 5.6132 5.6318 5.6289 5.7969 5.8292 5.8983 5.9309 5.9645 6.1734 6.2486 6.2475 6.2468 6.2690 6.2953 6.3455 6.3432 6.4108 6.3784 6.4796 2.3520 0.2732 0.0729 3.7917 1.3782 2.6379 1.7160 3.6362 1.6397 1.5916 2.0248 9.1662 5.1709 3.6244 11.3094 7.1744 1.2236 1.2340 2.2638 12.5432 9.5064 7.2829 19.1167 4.4194 13.3750 14.6680 111.3975 380.6597 2.3124 30.4365 4.4317 217.0206 13.3426 281.4192 16.6097 4.5730 2.9831 515.0731 305.5479 0.9428 19.1413 321.8160 208.6401 0.3690 0.4909 4.7281 20.3861 17.5595 14.0846 25.2934 10.5085 36.8260 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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 -2003.0303412 2.492E-9 4.531E-6 0.2714373 0.2909874 -2002.7393538 -2002.7384096 -2002.8082585 -10.9638567,11.255542,-0.2916853,-6.7127844,-8.8436335,-3.3855302 C01 [X(C8H19O2P1S3)] -0.4271394 0.3426847 -2.2831468 -1.0738188 -0.02602 -0.0061759 0.0348268 -0.341247 -0.087578 -0.0448305 -0.0346211 -0.3591581 -0.2516504 -0.01325 -0.0329629 -0.0858916 -0.3086055 -0.0882405 -0.0634257 -0.0958159 -0.3546342 -1.6162282 -0.1189656 -0.4818227 -0.0706103 -0.6220616 -0.0887107 -0.3114876 -0.0335461 -0.7573014 3.6594561 0.15471 0.659687 -0.2377043 2.6541376 0.2830535 0.0761845 -0.1345042 2.6259881 -1.3269949 0.2108173 0.0906858 0.3926373 -2.2739495 -0.6954106 0.1528827 -0.6281405 -1.1021987 -1.0156929 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.33,.651,2.1427;-3.5934,-.6481,-.6905;3.0285,.358,1.8439;1.3099,.0131,.9723;.9624,-1.5232,.6447;1.1039,.6694,-.4887;-1.7158,.6744,.9005;-2.2682,-.7063,.5817;1.923,-2.4738,.0628;1.3254,2.0916,-.7553;-2.6785,-.0107,-2.1618;2.0573,-2.303,-1.4349;.7213,2.3876,-2.1081;-1.4424,-.8145,-2.5445;-1.3441,1.1848,.0144;-2.4716,1.3074,1.3685;-2.7371,-1.148,1.4628;-1.4821,-1.3801,.2466;2.879,-2.3544,.5768;1.5041,-3.4453,.3211;.8508,2.6793,.0347;2.4016,2.2742,-.7368;-3.4256,-.0379,-2.9586;-2.4251,1.0373,-1.9909;1.0864,-2.391,-1.9268;2.4974,-1.3374,-1.6903;2.7126,-3.0915,-1.8168;-.3544,2.1989,-2.1029;.8898,3.4393,-2.3547;1.1851,1.7714,-2.8818;-1.6912,-1.8625,-2.731;-1.0038,-.397,-3.4565;-.6789,-.7722,-1.7679; Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C8H19O2PS3)] 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 0 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.33,.651,2.1427;-3.5934,-.6481,-.6905;3.0285,.358,1.8439;1.3099,.0131,.9723;.9624,-1.5232,.6447;1.1039,.6694,-.4887;-1.7158,.6744,.9005;-2.2682,-.7063,.5817;1.923,-2.4738,.0628;1.3254,2.0916,-.7553;-2.6785,-.0107,-2.1618;2.0573,-2.303,-1.4349;.7213,2.3876,-2.1081;-1.4424,-.8145,-2.5445;-1.3441,1.1848,.0144;-2.4716,1.3074,1.3685;-2.7371,-1.148,1.4628;-1.4821,-1.3801,.2466;2.879,-2.3544,.5768;1.5041,-3.4453,.3211;.8508,2.6793,.0347;2.4016,2.2742,-.7368;-3.4256,-.0379,-2.9586;-2.4251,1.0373,-1.9909;1.0864,-2.391,-1.9268;2.4974,-1.3374,-1.6903;2.7126,-3.0915,-1.8168;-.3544,2.1989,-2.1029;.8898,3.4393,-2.3547;1.1851,1.7714,-2.8818;-1.6912,-1.8625,-2.731;-1.0038,-.397,-3.4565;-.6789,-.7722,-1.7679; 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 Disulfoton CONF923 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 33 32 32 32 31 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 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 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 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 468 A 454 A 454 712 468 73 73 1563.3829713520 33 33 33 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 -0.0418002075 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.512798 0.000000 3.384453 7.161423 0.000000 2.113246 5.219636 1.957657 0.000000 2.939655 4.827481 3.040715 1.608841 0.000000 2.996761 4.882743 3.040106 1.614834 2.472298 0.000000 1.861276 2.793890 4.847573 3.097949 3.473913 3.143326 0.000000 2.834733 1.838010 5.548041 3.670469 3.332867 3.795882 1.520868 0.000000 4.377975 5.859362 3.523345 2.718106 1.471407 3.294720 4.884102 4.578148 0.000000 3.635186 5.630784 3.558352 2.702826 3.893477 1.463877 3.741602 4.746568 4.676542 0.000000 4.947973 1.846090 6.982239 5.072501 4.839493 4.191427 3.282328 2.859885 5.673633 4.735966 0.000000 5.217791 5.934954 4.333092 3.423195 2.476283 3.261890 5.343787 5.032494 1.513460 4.506741 5.311398 0.000000 4.710637 5.462734 5.006054 3.933617 4.788579 2.391846 4.233884 5.073798 5.458065 1.510796 4.160880 4.923423 0.000000 5.035424 2.844621 6.373556 4.541807 4.056701 3.593299 3.762927 3.235230 4.569228 4.394038 1.523315 3.961672 3.889100 0.000000 2.417224 2.985972 4.811453 3.055117 3.612547 2.551704 1.087997 2.179857 4.905282 2.922554 2.818827 5.082817 3.196477 3.248834 0.000000 2.369988 3.053210 5.601641 4.016392 4.508726 4.079201 1.091255 2.171486 5.942645 4.420742 3.773986 6.434692 4.842251 4.568704 1.766264 0.000000 3.081038 2.370739 5.971196 4.238673 3.807387 4.675913 2.163429 1.091540 5.043228 5.649741 3.799357 5.719890 6.100160 4.224504 3.078992 2.471533 0.000000 3.008035 2.423208 5.090990 3.203558 2.480839 3.380598 2.168743 1.088249 3.581153 4.575956 3.017832 4.025738 4.959343 2.848153 2.579107 3.075813 1.762977 0.000000 4.667124 6.812475 2.997559 2.867715 2.090143 3.664677 5.512795 5.404571 1.091927 4.894437 6.624101 2.173720 5.860971 5.548742 5.538633 6.531781 5.812079 4.480746 0.000000 4.843753 5.901909 4.371281 3.524535 2.022988 4.212655 5.260770 4.669056 1.088962 5.643392 5.954438 2.166624 6.366769 4.880027 5.444598 6.284205 4.956676 3.631486 1.773584 0.000000 3.154694 5.598989 3.661169 2.863308 4.248050 2.092289 3.369973 4.635648 5.263598 1.093059 4.951393 5.332858 2.166380 4.910946 2.655461 3.833959 5.436974 4.686831 5.453987 6.165987 0.000000 4.288142 6.669509 3.274882 3.037352 4.289539 2.078694 4.710986 5.694586 4.838597 1.091694 5.749645 4.642920 2.171785 5.252018 3.972586 5.395835 6.554073 5.422568 4.835014 5.885281 1.778900 0.000000 6.006748 2.354667 8.054607 6.154628 5.868991 5.207398 4.280549 3.784158 6.608394 5.653487 1.092612 6.124940 4.878847 2.169737 3.829693 4.630688 4.610367 3.981485 7.590357 6.831453 5.884762 6.651200 0.000000 4.650352 2.428289 6.701422 4.876427 4.997810 3.852991 2.999150 3.111740 5.954158 4.087147 1.091633 5.617716 3.425867 2.168224 2.282927 3.370544 4.098954 3.426341 6.799275 6.393538 4.186946 5.138047 1.758831 0.000000 5.274560 5.144589 5.054431 3.772870 2.716840 3.381477 5.024215 4.514841 2.159976 4.639310 4.460431 1.091917 4.795907 3.043310 4.739375 6.098861 5.258670 3.513210 3.079428 2.517737 5.441566 4.990906 5.192303 4.907918 0.000000 5.161358 6.210689 3.955639 3.213021 2.800528 2.722663 5.339530 5.317001 2.166763 3.742413 5.363972 1.091515 4.147825 4.065103 4.901449 6.406360 6.113712 4.426008 2.513914 3.078199 4.671243 3.736486 6.195116 5.473591 1.776761 0.000000 6.240322 6.855994 5.039852 4.402908 3.403208 4.300738 6.416917 6.020792 2.130258 5.469533 6.218869 1.094026 5.837001 4.793579 6.172251 7.508135 6.650716 4.978128 2.510074 2.481143 6.340079 5.482087 6.950257 6.593411 1.774077 1.771803 0.000000 4.519048 4.537766 5.514553 4.123642 4.810172 2.659257 3.632857 4.394238 5.631316 2.156240 3.207335 5.150748 1.092137 3.234066 2.547724 4.162611 5.439966 4.427342 6.194240 6.417673 2.500486 3.076927 3.894586 2.376866 4.813938 4.561627 6.121844 0.000000 5.430379 6.290899 5.629941 4.794154 5.798968 3.346624 5.002986 5.981683 6.471218 2.136309 4.967093 5.931526 1.093271 4.854833 3.960524 5.450293 6.983615 5.968192 6.790971 7.411732 2.507609 2.502082 5.574794 4.109780 5.849205 5.083496 6.801664 1.774826 0.000000 5.366263 5.787042 5.265778 4.238107 4.831221 2.635923 4.891264 5.482660 5.218965 2.155041 4.315249 4.410817 1.092474 3.701905 3.889614 5.625958 6.540816 5.180064 5.643928 6.129755 3.072781 2.516668 4.953597 3.790238 4.271655 3.578602 5.207239 1.777531 1.773920 0.000000 5.650134 3.042515 6.938024 5.122382 4.307236 4.387573 4.429939 3.555796 4.608864 5.351492 2.174417 3.990587 4.926580 1.093183 4.116296 5.240526 4.380966 3.023673 5.663035 4.693628 5.893946 6.151381 2.527728 3.081436 2.939540 4.347743 4.662542 4.321636 5.908616 4.636894 0.000000 5.736219 3.797369 6.702562 5.013575 4.685578 3.793099 4.542974 4.242808 5.026453 4.349168 2.151799 4.133989 3.542356 1.094712 3.829565 5.323549 5.269586 3.861157 5.930866 5.463657 5.009174 5.111620 2.498467 2.495085 3.268742 4.032628 4.874454 2.998832 4.417792 3.134249 1.773832 0.000000 4.176197 3.109751 5.297923 3.475770 3.013142 2.625455 3.207544 2.837378 3.607966 3.639278 2.175621 3.152977 3.472812 1.089847 2.729291 4.168380 3.849046 2.252348 4.545327 4.034221 4.183570 4.453433 3.082412 2.524493 2.400425 3.227134 4.109010 3.007481 4.532273 3.344410 1.772269 1.760009 0.000000 C8H19O2PS3 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 0 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4874,-2.228,-.1184;-3.6621,-.5362,-.6523;3.4646,-.6268,.0458;1.5301,-.39,-.1381;1.015,.3196,-1.4871;.8154,.5461,.9667;-1.2635,-1.6848,.2039;-1.9575,-1.1148,-1.0235;1.6389,1.5169,-2.0721;.9836,.34,2.4062;-3.3456,.829,.5493;1.2027,2.7861,-1.3726;-.0743,1.1673,3.0983;-2.3848,1.9042,.058;-1.2328,-.9746,1.0275;-1.7557,-2.5937,.5536;-2.0767,-1.8816,-1.7912;-1.3887,-.2936,-1.4551;2.7228,1.3864,-2.0475;1.3056,1.4938,-3.1086;.8712,-.7243,2.6282;1.9935,.655,2.6759;-4.3395,1.245,.7307;-2.999,.3961,1.4895;.1149,2.8807,-1.3771;1.5565,2.8166,-.3404;1.6278,3.6407,-1.9073;-1.0751,.8344,2.8146;.0356,1.0589,4.1806;.0329,2.2241,2.843;-2.733,2.3523,-.8764;-2.3064,2.695,.8109;-1.3828,1.506,-.1007; 0.5503824 0.2902700 0.2773775 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= 454 RedAO= T EigKep= 1.61D-05 NBF= 454 NBsUse= 454 1.00D-06 EigRej= -1.00D+00 NBFU= 454 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= 461 461 461 461 461 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2003.03034119283 -2003.03034119 1 1.998671803326e+03 -7.867098787101e+03 2.302047816067e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415130410 LenY= 1414910918 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. PT395.900S Thu Sep 5 02:15:54 2024 -88.86387 -88.83688 -88.81480 -77.19524 -19.16181 -19.16131 -10.23094 -10.23063 -10.20976 -10.19690 -10.19134 -10.15996 -10.15845 -10.15469 -7.95039 -7.92286 -7.90266 -6.67728 -5.91413 -5.91033 -5.90448 -5.88675 -5.88312 -5.87675 -5.86705 -5.85932 -5.85924 -4.83946 -4.83888 -4.83752 -1.08229 -1.04057 -0.82836 -0.79904 -0.77602 -0.76081 -0.74239 -0.72072 -0.67004 -0.65490 -0.62712 -0.61999 -0.56948 -0.56191 -0.52549 -0.50623 -0.47816 -0.47613 -0.46880 -0.45292 -0.43991 -0.42600 -0.42302 -0.41467 -0.41066 -0.39797 -0.38967 -0.38882 -0.38191 -0.37720 -0.37446 -0.35984 -0.35410 -0.34158 -0.33287 -0.33048 -0.32537 -0.30852 -0.30293 -0.27341 -0.25407 -0.24937 -0.22648 -0.01834 -0.00799 0.00443 0.01153 0.01613 0.01906 0.02210 0.02385 0.02861 0.03226 0.03734 0.04175 0.04455 0.05203 0.05564 0.06164 0.06380 0.06638 0.06641 0.07276 0.07746 0.08188 0.08653 0.08839 0.09009 0.09673 0.10057 0.10289 0.10423 0.10821 0.10852 0.11222 0.11615 0.11916 0.12175 0.12813 0.13178 0.13580 0.14051 0.14246 0.14553 0.14839 0.15371 0.15709 0.16017 0.16294 0.16639 0.17710 0.17894 0.18303 0.18464 0.18675 0.19059 0.19289 0.19769 0.20514 0.20815 0.21137 0.21496 0.21853 0.22784 0.23063 0.23225 0.23625 0.23961 0.24892 0.25011 0.25311 0.25837 0.26235 0.26655 0.26938 0.27723 0.27862 0.28392 0.29285 0.29679 0.30338 0.30640 0.31476 0.31770 0.32485 0.33531 0.34048 0.34287 0.34371 0.34631 0.35487 0.35671 0.36080 0.36256 0.36844 0.37143 0.37954 0.38942 0.39040 0.40432 0.40868 0.41234 0.42370 0.43276 0.43436 0.44164 0.45913 0.46655 0.47889 0.49181 0.50000 0.50432 0.52539 0.53442 0.54801 0.55387 0.56151 0.56465 0.57296 0.58230 0.59091 0.59774 0.60983 0.62870 0.63417 0.63815 0.65528 0.66132 0.66205 0.66609 0.67772 0.68524 0.68832 0.69751 0.70057 0.70915 0.71148 0.72274 0.72328 0.72776 0.73800 0.74530 0.74825 0.75381 0.75898 0.76585 0.77765 0.78697 0.79098 0.80766 0.81747 0.83162 0.84076 0.84592 0.84983 0.85745 0.86275 0.87305 0.88370 0.88740 0.89296 0.90973 0.91688 0.93324 0.93432 0.93792 0.95995 0.96587 0.98121 0.98461 1.00424 1.01662 1.04014 1.05121 1.05983 1.07236 1.07896 1.09205 1.11693 1.12419 1.13728 1.14816 1.15759 1.18564 1.21417 1.22506 1.23518 1.25331 1.27259 1.28343 1.28723 1.31849 1.33410 1.35291 1.36609 1.40440 1.41426 1.46410 1.46791 1.48592 1.49254 1.50682 1.52503 1.53651 1.54189 1.55340 1.56546 1.57198 1.58076 1.59330 1.59507 1.60844 1.61235 1.61877 1.62431 1.62793 1.63650 1.64123 1.65292 1.65522 1.65965 1.66399 1.67094 1.67768 1.68079 1.68642 1.70403 1.70742 1.71379 1.72343 1.73741 1.74559 1.75477 1.76598 1.77404 1.77682 1.79753 1.80885 1.81316 1.82119 1.85181 1.86459 1.86643 1.88163 1.89188 1.91048 1.91905 1.92890 1.93948 1.97251 1.98105 2.00059 2.01864 2.03345 2.05019 2.05957 2.07808 2.09015 2.10108 2.10335 2.11569 2.13817 2.14233 2.15658 2.18651 2.19150 2.20694 2.21974 2.25805 2.29542 2.30039 2.32060 2.33627 2.34358 2.35126 2.37790 2.47586 2.47907 2.48707 2.49958 2.50628 2.51184 2.52065 2.52470 2.53789 2.56309 2.57163 2.58122 2.58620 2.59004 2.60968 2.61606 2.62485 2.62933 2.64272 2.65292 2.65460 2.66634 2.68071 2.68430 2.71910 2.74060 2.75168 2.76768 2.77635 2.79756 2.81758 2.81881 2.84586 2.85100 2.85446 2.87165 2.89794 2.90323 2.92436 2.92842 2.93952 2.97075 2.97791 3.02880 3.08705 3.11970 3.14481 3.16090 3.18262 3.26573 3.28014 3.29971 3.33449 3.34915 3.43985 3.74465 3.77882 3.78436 3.81144 3.81725 3.82513 3.82749 3.83255 3.83546 3.84035 3.86034 3.96579 4.01211 4.11344 4.18759 4.23302 4.24479 5.10124 5.10377 5.12966 5.19061 5.46134 5.51582 7.16796 7.91299 7.95200 7.98289 13.95212 13.98408 14.02677 17.34354 17.35469 17.36004 17.36746 17.45208 17.46291 17.48088 17.49223 17.51704 23.83838 23.84975 23.85376 23.87526 23.88742 23.98050 23.98881 24.01341 49.89733 49.92396 163.29813 189.09830 189.12534 189.17745 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 32 33 S S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.280418 0.008331 -0.302803 -0.323460 -0.063543 -0.069102 -0.578414 -0.312075 -0.164142 -0.195725 -0.249333 -0.559121 -0.504165 -0.654398 0.244249 0.233790 0.219777 0.243683 0.197932 0.192512 0.213536 0.213328 0.201657 0.208314 0.170576 0.175052 0.171377 0.164620 0.172043 0.167558 0.166672 0.164055 0.166803 -0.00000 -3.1646 4.2492 2.7466 5.9678 -143.8123 -115.1402 -106.8650 6.2717 -6.5707 -2.9497 -21.8731 6.7990 15.0742 6.2717 -6.5707 -2.9497 -14.0672 22.3985 18.5596 -10.9301 45.4077 17.5307 13.1320 18.5143 -8.9799 -10.9914 -4070.5422 -1516.8872 -1201.3152 -42.1352 -109.9275 64.4751 -19.8554 -12.8158 -13.0907 -867.0803 -837.5644 -451.1621 0.0991 -15.3367 37.3801 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 ALCAMI 2024-09-05T00:00:00.000 0 Wavefunction Disulfoton CONF923water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2003.0303412 RMSD=3.644e-09 Dipole=-0.42714,0.3426851,-2.2831469 Quadrupole=-10.9638553,11.2555405,-0.2916852,-6.7127866,-8.8436364,-3.3855286 PG=C01 [X(C8H19O2P1S3)] 0 -0.329981761 0.6510130153 2.1427392217 0 -3.5934338434 -0.6481055029 -0.6905487877 0 3.0285015314 0.3580473915 1.8439343425 0 1.3098509351 0.0131190945 0.9723339225 0 0.9624136817 -1.5232206666 0.6447422548 0 1.1038616322 0.6694072283 -0.4886733551 0 -1.715839625 0.6744209447 0.9004842278 0 -2.2681639144 -0.7062809247 0.5816767213 0 1.9230163519 -2.4738382487 0.0628433255 0 1.325442545 2.0916364881 -0.7553210111 0 -2.6784888905 -0.0106721301 -2.1618076921 0 2.0572947447 -2.3030447564 -1.4349417769 0 0.7212722543 2.3875895511 -2.1080564385 0 -1.4423923353 -0.8144650522 -2.5445210097 0 -1.3440885246 1.1847785612 0.0144405421 0 -2.4715920392 1.307404868 1.36846638 0 -2.7370623378 -1.1480161793 1.4628485425 0 -1.4820865582 -1.3801479312 0.2466084531 0 2.8789718341 -2.3544188498 0.576840159 0 1.5041170774 -3.4452704359 0.32106886 0 0.85077579 2.6793130287 0.0346822028 0 2.4016118619 2.2741593405 -0.7368367441 0 -3.4256336093 -0.0378872663 -2.9585726767 0 -2.4250844602 1.0372998801 -1.9909154496 0 1.0864076764 -2.3909610248 -1.926807917 0 2.4973900731 -1.3373682281 -1.6902654997 0 2.7125996339 -3.0914951587 -1.8167996158 0 -0.3544317086 2.198916867 -2.1028688698 0 0.8898138052 3.4392601948 -2.3546818547 0 1.1850818954 1.7714031676 -2.8818091846 0 -1.6911599597 -1.8625035208 -2.7310115804 0 -1.0037767315 -0.397031453 -3.456529802 0 -0.678918564 -0.7721892334 -1.7679336575 Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C8H19O2PS3)] 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 0 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.33,.651,2.1427;-3.5934,-.6481,-.6905;3.0285,.358,1.8439;1.3099,.0131,.9723;.9624,-1.5232,.6447;1.1039,.6694,-.4887;-1.7158,.6744,.9005;-2.2682,-.7063,.5817;1.923,-2.4738,.0628;1.3254,2.0916,-.7553;-2.6785,-.0107,-2.1618;2.0573,-2.303,-1.4349;.7213,2.3876,-2.1081;-1.4424,-.8145,-2.5445;-1.3441,1.1848,.0144;-2.4716,1.3074,1.3685;-2.7371,-1.148,1.4628;-1.4821,-1.3801,.2466;2.879,-2.3544,.5768;1.5041,-3.4453,.3211;.8508,2.6793,.0347;2.4016,2.2742,-.7368;-3.4256,-.0379,-2.9586;-2.4251,1.0373,-1.9909;1.0864,-2.391,-1.9268;2.4974,-1.3374,-1.6903;2.7126,-3.0915,-1.8168;-.3544,2.1989,-2.1029;.8898,3.4393,-2.3547;1.1851,1.7714,-2.8818;-1.6912,-1.8625,-2.731;-1.0038,-.397,-3.4565;-.6789,-.7722,-1.7679; 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 Disulfoton CONF923 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 33 32 32 32 31 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 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 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 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 468 A 454 A 454 712 468 73 73 1563.3829713520 33 33 33 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 -0.0418002075 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.512798 0.000000 3.384453 7.161423 0.000000 2.113246 5.219636 1.957657 0.000000 2.939655 4.827481 3.040715 1.608841 0.000000 2.996761 4.882743 3.040106 1.614834 2.472298 0.000000 1.861276 2.793890 4.847573 3.097949 3.473913 3.143326 0.000000 2.834733 1.838010 5.548041 3.670469 3.332867 3.795882 1.520868 0.000000 4.377975 5.859362 3.523345 2.718106 1.471407 3.294720 4.884102 4.578148 0.000000 3.635186 5.630784 3.558352 2.702826 3.893477 1.463877 3.741602 4.746568 4.676542 0.000000 4.947973 1.846090 6.982239 5.072501 4.839493 4.191427 3.282328 2.859885 5.673633 4.735966 0.000000 5.217791 5.934954 4.333092 3.423195 2.476283 3.261890 5.343787 5.032494 1.513460 4.506741 5.311398 0.000000 4.710637 5.462734 5.006054 3.933617 4.788579 2.391846 4.233884 5.073798 5.458065 1.510796 4.160880 4.923423 0.000000 5.035424 2.844621 6.373556 4.541807 4.056701 3.593299 3.762927 3.235230 4.569228 4.394038 1.523315 3.961672 3.889100 0.000000 2.417224 2.985972 4.811453 3.055117 3.612547 2.551704 1.087997 2.179857 4.905282 2.922554 2.818827 5.082817 3.196477 3.248834 0.000000 2.369988 3.053210 5.601641 4.016392 4.508726 4.079201 1.091255 2.171486 5.942645 4.420742 3.773986 6.434692 4.842251 4.568704 1.766264 0.000000 3.081038 2.370739 5.971196 4.238673 3.807387 4.675913 2.163429 1.091540 5.043228 5.649741 3.799357 5.719890 6.100160 4.224504 3.078992 2.471533 0.000000 3.008035 2.423208 5.090990 3.203558 2.480839 3.380598 2.168743 1.088249 3.581153 4.575956 3.017832 4.025738 4.959343 2.848153 2.579107 3.075813 1.762977 0.000000 4.667124 6.812475 2.997559 2.867715 2.090143 3.664677 5.512795 5.404571 1.091927 4.894437 6.624101 2.173720 5.860971 5.548742 5.538633 6.531781 5.812079 4.480746 0.000000 4.843753 5.901909 4.371281 3.524535 2.022988 4.212655 5.260770 4.669056 1.088962 5.643392 5.954438 2.166624 6.366769 4.880027 5.444598 6.284205 4.956676 3.631486 1.773584 0.000000 3.154694 5.598989 3.661169 2.863308 4.248050 2.092289 3.369973 4.635648 5.263598 1.093059 4.951393 5.332858 2.166380 4.910946 2.655461 3.833959 5.436974 4.686831 5.453987 6.165987 0.000000 4.288142 6.669509 3.274882 3.037352 4.289539 2.078694 4.710986 5.694586 4.838597 1.091694 5.749645 4.642920 2.171785 5.252018 3.972586 5.395835 6.554073 5.422568 4.835014 5.885281 1.778900 0.000000 6.006748 2.354667 8.054607 6.154628 5.868991 5.207398 4.280549 3.784158 6.608394 5.653487 1.092612 6.124940 4.878847 2.169737 3.829693 4.630688 4.610367 3.981485 7.590357 6.831453 5.884762 6.651200 0.000000 4.650352 2.428289 6.701422 4.876427 4.997810 3.852991 2.999150 3.111740 5.954158 4.087147 1.091633 5.617716 3.425867 2.168224 2.282927 3.370544 4.098954 3.426341 6.799275 6.393538 4.186946 5.138047 1.758831 0.000000 5.274560 5.144589 5.054431 3.772870 2.716840 3.381477 5.024215 4.514841 2.159976 4.639310 4.460431 1.091917 4.795907 3.043310 4.739375 6.098861 5.258670 3.513210 3.079428 2.517737 5.441566 4.990906 5.192303 4.907918 0.000000 5.161358 6.210689 3.955639 3.213021 2.800528 2.722663 5.339530 5.317001 2.166763 3.742413 5.363972 1.091515 4.147825 4.065103 4.901449 6.406360 6.113712 4.426008 2.513914 3.078199 4.671243 3.736486 6.195116 5.473591 1.776761 0.000000 6.240322 6.855994 5.039852 4.402908 3.403208 4.300738 6.416917 6.020792 2.130258 5.469533 6.218869 1.094026 5.837001 4.793579 6.172251 7.508135 6.650716 4.978128 2.510074 2.481143 6.340079 5.482087 6.950257 6.593411 1.774077 1.771803 0.000000 4.519048 4.537766 5.514553 4.123642 4.810172 2.659257 3.632857 4.394238 5.631316 2.156240 3.207335 5.150748 1.092137 3.234066 2.547724 4.162611 5.439966 4.427342 6.194240 6.417673 2.500486 3.076927 3.894586 2.376866 4.813938 4.561627 6.121844 0.000000 5.430379 6.290899 5.629941 4.794154 5.798968 3.346624 5.002986 5.981683 6.471218 2.136309 4.967093 5.931526 1.093271 4.854833 3.960524 5.450293 6.983615 5.968192 6.790971 7.411732 2.507609 2.502082 5.574794 4.109780 5.849205 5.083496 6.801664 1.774826 0.000000 5.366263 5.787042 5.265778 4.238107 4.831221 2.635923 4.891264 5.482660 5.218965 2.155041 4.315249 4.410817 1.092474 3.701905 3.889614 5.625958 6.540816 5.180064 5.643928 6.129755 3.072781 2.516668 4.953597 3.790238 4.271655 3.578602 5.207239 1.777531 1.773920 0.000000 5.650134 3.042515 6.938024 5.122382 4.307236 4.387573 4.429939 3.555796 4.608864 5.351492 2.174417 3.990587 4.926580 1.093183 4.116296 5.240526 4.380966 3.023673 5.663035 4.693628 5.893946 6.151381 2.527728 3.081436 2.939540 4.347743 4.662542 4.321636 5.908616 4.636894 0.000000 5.736219 3.797369 6.702562 5.013575 4.685578 3.793099 4.542974 4.242808 5.026453 4.349168 2.151799 4.133989 3.542356 1.094712 3.829565 5.323549 5.269586 3.861157 5.930866 5.463657 5.009174 5.111620 2.498467 2.495085 3.268742 4.032628 4.874454 2.998832 4.417792 3.134249 1.773832 0.000000 4.176197 3.109751 5.297923 3.475770 3.013142 2.625455 3.207544 2.837378 3.607966 3.639278 2.175621 3.152977 3.472812 1.089847 2.729291 4.168380 3.849046 2.252348 4.545327 4.034221 4.183570 4.453433 3.082412 2.524493 2.400425 3.227134 4.109010 3.007481 4.532273 3.344410 1.772269 1.760009 0.000000 C8H19O2PS3 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 0 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4874,-2.228,-.1184;-3.6621,-.5362,-.6523;3.4646,-.6268,.0458;1.5301,-.39,-.1381;1.015,.3196,-1.4871;.8154,.5461,.9667;-1.2635,-1.6848,.2039;-1.9575,-1.1148,-1.0235;1.6389,1.5169,-2.0721;.9836,.34,2.4062;-3.3456,.829,.5493;1.2027,2.7861,-1.3726;-.0743,1.1673,3.0983;-2.3848,1.9042,.058;-1.2328,-.9746,1.0275;-1.7557,-2.5937,.5536;-2.0767,-1.8816,-1.7912;-1.3887,-.2936,-1.4551;2.7228,1.3864,-2.0475;1.3056,1.4938,-3.1086;.8712,-.7243,2.6282;1.9935,.655,2.6759;-4.3395,1.245,.7307;-2.999,.3961,1.4895;.1149,2.8807,-1.3771;1.5565,2.8166,-.3404;1.6278,3.6407,-1.9073;-1.0751,.8344,2.8146;.0356,1.0589,4.1806;.0329,2.2241,2.843;-2.733,2.3523,-.8764;-2.3064,2.695,.8109;-1.3828,1.506,-.1007; 0.5503824 0.2902700 0.2773775 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= 454 RedAO= T EigKep= 1.61D-05 NBF= 454 NBsUse= 454 1.00D-06 EigRej= -1.00D+00 NBFU= 454 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= 461 461 461 461 461 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2003.03034119283 -2003.03034119 1 1.998671803326e+03 -7.867098787101e+03 2.302047816067e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415130410 LenY= 1414910918 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0052 247.71 0.0036 0.000 72 74 -0.22985 73 74 0.63430 73 75 0.17955 -2002.84640401 2 Singlet-A 5.1744 239.61 0.0454 0.000 72 74 0.17795 73 74 -0.11978 73 75 0.60895 73 77 0.19454 73 80 0.14081 3 Singlet-A 5.2770 234.95 0.0009 0.000 71 74 -0.16918 72 74 0.60299 73 74 0.26362 4 Singlet-A 5.4455 227.68 0.0190 0.000 71 74 0.59341 72 74 0.10881 73 76 0.15279 73 77 -0.26289 5 Singlet-A 5.4724 226.56 0.0136 0.000 71 74 0.30221 72 75 0.14839 73 75 -0.16780 73 76 -0.25659 73 77 0.45856 73 80 0.11840 6 Singlet-A 5.5908 221.77 0.0481 0.000 70 74 0.23882 72 75 0.56497 73 76 0.25972 73 81 0.10572 7 Singlet-A 5.7445 215.83 0.0155 0.000 70 74 -0.12368 72 75 -0.19939 73 75 -0.19815 73 76 0.53276 73 77 0.27211 8 Singlet-A 5.8796 210.87 0.0227 0.000 70 74 -0.26812 71 75 0.53200 72 75 0.11708 72 79 0.11331 73 76 -0.10629 73 79 -0.18393 73 80 0.10455 9 Singlet-A 5.9049 209.97 0.0153 0.000 70 74 0.55041 71 75 0.29524 72 75 -0.25783 10 Singlet-A 5.9219 209.36 0.0196 0.000 71 75 0.22353 73 78 0.41359 73 79 0.31773 73 80 -0.20622 73 81 -0.24078 73 82 0.14906 PT14347.600S Thu Sep 5 02:45:59 2024 -88.86387 -88.83688 -88.81480 -77.19524 -19.16181 -19.16131 -10.23094 -10.23063 -10.20976 -10.19690 -10.19134 -10.15996 -10.15845 -10.15469 -7.95039 -7.92286 -7.90266 -6.67728 -5.91413 -5.91033 -5.90448 -5.88675 -5.88312 -5.87675 -5.86705 -5.85932 -5.85924 -4.83946 -4.83888 -4.83752 -1.08229 -1.04057 -0.82836 -0.79904 -0.77602 -0.76081 -0.74239 -0.72072 -0.67004 -0.65490 -0.62712 -0.61999 -0.56948 -0.56191 -0.52549 -0.50623 -0.47816 -0.47613 -0.46880 -0.45292 -0.43991 -0.42600 -0.42302 -0.41467 -0.41066 -0.39797 -0.38967 -0.38882 -0.38191 -0.37720 -0.37446 -0.35984 -0.35410 -0.34158 -0.33287 -0.33048 -0.32537 -0.30852 -0.30293 -0.27341 -0.25407 -0.24937 -0.22648 -0.01834 -0.00799 0.00443 0.01153 0.01613 0.01906 0.02210 0.02385 0.02861 0.03226 0.03734 0.04175 0.04455 0.05203 0.05564 0.06164 0.06380 0.06638 0.06641 0.07276 0.07746 0.08188 0.08653 0.08839 0.09009 0.09673 0.10057 0.10289 0.10423 0.10821 0.10852 0.11222 0.11615 0.11916 0.12175 0.12813 0.13178 0.13580 0.14051 0.14246 0.14553 0.14839 0.15371 0.15709 0.16017 0.16294 0.16639 0.17710 0.17894 0.18303 0.18464 0.18675 0.19059 0.19289 0.19769 0.20514 0.20815 0.21137 0.21496 0.21853 0.22784 0.23063 0.23225 0.23625 0.23961 0.24892 0.25011 0.25311 0.25837 0.26235 0.26655 0.26938 0.27723 0.27862 0.28392 0.29285 0.29679 0.30338 0.30640 0.31476 0.31770 0.32485 0.33531 0.34048 0.34287 0.34371 0.34631 0.35487 0.35671 0.36080 0.36256 0.36844 0.37143 0.37954 0.38942 0.39040 0.40432 0.40868 0.41234 0.42370 0.43276 0.43436 0.44164 0.45913 0.46655 0.47889 0.49181 0.50000 0.50432 0.52539 0.53442 0.54801 0.55387 0.56151 0.56465 0.57296 0.58230 0.59091 0.59774 0.60983 0.62870 0.63417 0.63815 0.65528 0.66132 0.66205 0.66609 0.67772 0.68524 0.68832 0.69751 0.70057 0.70915 0.71148 0.72274 0.72328 0.72776 0.73800 0.74530 0.74825 0.75381 0.75898 0.76585 0.77765 0.78697 0.79098 0.80766 0.81747 0.83162 0.84076 0.84592 0.84983 0.85745 0.86275 0.87305 0.88370 0.88740 0.89296 0.90973 0.91688 0.93324 0.93432 0.93792 0.95995 0.96587 0.98121 0.98461 1.00424 1.01662 1.04014 1.05121 1.05983 1.07236 1.07896 1.09205 1.11693 1.12419 1.13728 1.14816 1.15759 1.18564 1.21417 1.22506 1.23518 1.25331 1.27259 1.28343 1.28723 1.31849 1.33410 1.35291 1.36609 1.40440 1.41426 1.46410 1.46791 1.48592 1.49254 1.50682 1.52503 1.53651 1.54189 1.55340 1.56546 1.57198 1.58076 1.59330 1.59507 1.60844 1.61235 1.61877 1.62431 1.62793 1.63650 1.64123 1.65292 1.65522 1.65965 1.66399 1.67094 1.67768 1.68079 1.68642 1.70403 1.70742 1.71379 1.72343 1.73741 1.74559 1.75477 1.76598 1.77404 1.77682 1.79753 1.80885 1.81316 1.82119 1.85181 1.86459 1.86643 1.88163 1.89188 1.91048 1.91905 1.92890 1.93948 1.97251 1.98105 2.00059 2.01864 2.03345 2.05019 2.05957 2.07808 2.09015 2.10108 2.10335 2.11569 2.13817 2.14233 2.15658 2.18651 2.19150 2.20694 2.21974 2.25805 2.29542 2.30039 2.32060 2.33627 2.34358 2.35126 2.37790 2.47586 2.47907 2.48707 2.49958 2.50628 2.51184 2.52065 2.52470 2.53789 2.56309 2.57163 2.58122 2.58620 2.59004 2.60968 2.61606 2.62485 2.62933 2.64272 2.65292 2.65460 2.66634 2.68071 2.68430 2.71910 2.74060 2.75168 2.76768 2.77635 2.79756 2.81758 2.81881 2.84586 2.85100 2.85446 2.87165 2.89794 2.90323 2.92436 2.92842 2.93952 2.97075 2.97791 3.02880 3.08705 3.11970 3.14481 3.16090 3.18262 3.26573 3.28014 3.29971 3.33449 3.34915 3.43985 3.74465 3.77882 3.78436 3.81144 3.81725 3.82513 3.82749 3.83255 3.83546 3.84035 3.86034 3.96579 4.01211 4.11344 4.18759 4.23302 4.24479 5.10124 5.10377 5.12966 5.19061 5.46134 5.51582 7.16796 7.91299 7.95200 7.98289 13.95212 13.98408 14.02677 17.34354 17.35469 17.36004 17.36746 17.45208 17.46291 17.48088 17.49223 17.51704 23.83838 23.84975 23.85376 23.87526 23.88742 23.98050 23.98881 24.01341 49.89733 49.92396 163.29813 189.09830 189.12534 189.17745 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 32 33 S S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.280418 0.008331 -0.302803 -0.323460 -0.063543 -0.069102 -0.578414 -0.312075 -0.164142 -0.195725 -0.249333 -0.559121 -0.504165 -0.654398 0.244249 0.233790 0.219777 0.243683 0.197932 0.192512 0.213536 0.213328 0.201657 0.208314 0.170576 0.175052 0.171377 0.164620 0.172043 0.167558 0.166672 0.164055 0.166803 -0.00000 -3.1646 4.2492 2.7466 5.9678 -143.8123 -115.1402 -106.8650 6.2717 -6.5707 -2.9497 -21.8731 6.7990 15.0742 6.2717 -6.5707 -2.9497 -14.0672 22.3985 18.5596 -10.9301 45.4077 17.5307 13.1320 18.5143 -8.9799 -10.9914 -4070.5422 -1516.8872 -1201.3152 -42.1352 -109.9275 64.4751 -19.8554 -12.8158 -13.0907 -867.0803 -837.5644 -451.1621 0.0991 -15.3367 37.3801 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 ALCAMI 2024-09-05T00:00:00.000 0 Electronicspectrum Disulfoton CONF923 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2003.0303412 RMSD=3.628e-09 PG=C01 [X(C8H19O2P1S3)] 0 -0.329981761 0.6510130153 2.1427392217 0 -3.5934338434 -0.6481055029 -0.6905487877 0 3.0285015314 0.3580473915 1.8439343425 0 1.3098509351 0.0131190945 0.9723339225 0 0.9624136817 -1.5232206666 0.6447422548 0 1.1038616322 0.6694072283 -0.4886733551 0 -1.715839625 0.6744209447 0.9004842278 0 -2.2681639144 -0.7062809247 0.5816767213 0 1.9230163519 -2.4738382487 0.0628433255 0 1.325442545 2.0916364881 -0.7553210111 0 -2.6784888905 -0.0106721301 -2.1618076921 0 2.0572947447 -2.3030447564 -1.4349417769 0 0.7212722543 2.3875895511 -2.1080564385 0 -1.4423923353 -0.8144650522 -2.5445210097 0 -1.3440885246 1.1847785612 0.0144405421 0 -2.4715920392 1.307404868 1.36846638 0 -2.7370623378 -1.1480161793 1.4628485425 0 -1.4820865582 -1.3801479312 0.2466084531 0 2.8789718341 -2.3544188498 0.576840159 0 1.5041170774 -3.4452704359 0.32106886 0 0.85077579 2.6793130287 0.0346822028 0 2.4016118619 2.2741593405 -0.7368367441 0 -3.4256336093 -0.0378872663 -2.9585726767 0 -2.4250844602 1.0372998801 -1.9909154496 0 1.0864076764 -2.3909610248 -1.926807917 0 2.4973900731 -1.3373682281 -1.6902654997 0 2.7125996339 -3.0914951587 -1.8167996158 0 -0.3544317086 2.198916867 -2.1028688698 0 0.8898138052 3.4392601948 -2.3546818547 0 1.1850818954 1.7714031676 -2.8818091846 0 -1.6911599597 -1.8625035208 -2.7310115804 0 -1.0037767315 -0.397031453 -3.456529802 0 -0.678918564 -0.7721892334 -1.7679336575 Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C8H19O2PS3)] 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 0 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.33,.651,2.1427;-3.5934,-.6481,-.6905;3.0285,.358,1.8439;1.3099,.0131,.9723;.9624,-1.5232,.6447;1.1039,.6694,-.4887;-1.7158,.6744,.9005;-2.2682,-.7063,.5817;1.923,-2.4738,.0628;1.3254,2.0916,-.7553;-2.6785,-.0107,-2.1618;2.0573,-2.303,-1.4349;.7213,2.3876,-2.1081;-1.4424,-.8145,-2.5445;-1.3441,1.1848,.0144;-2.4716,1.3074,1.3685;-2.7371,-1.148,1.4628;-1.4821,-1.3801,.2466;2.879,-2.3544,.5768;1.5041,-3.4453,.3211;.8508,2.6793,.0347;2.4016,2.2742,-.7368;-3.4256,-.0379,-2.9586;-2.4251,1.0373,-1.9909;1.0864,-2.391,-1.9268;2.4974,-1.3374,-1.6903;2.7126,-3.0915,-1.8168;-.3544,2.1989,-2.1029;.8898,3.4393,-2.3547;1.1851,1.7714,-2.8818;-1.6912,-1.8625,-2.731;-1.0038,-.397,-3.4565;-.6789,-.7722,-1.7679; 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 Disulfoton CONF923 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 33 32 32 32 31 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 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 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 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 833 A 749 A 749 1077 833 73 73 1563.3829713520 33 33 33 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 -0.0418002075 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.512798 0.000000 3.384453 7.161423 0.000000 2.113246 5.219636 1.957657 0.000000 2.939655 4.827481 3.040715 1.608841 0.000000 2.996761 4.882743 3.040106 1.614834 2.472298 0.000000 1.861276 2.793890 4.847573 3.097949 3.473913 3.143326 0.000000 2.834733 1.838010 5.548041 3.670469 3.332867 3.795882 1.520868 0.000000 4.377975 5.859362 3.523345 2.718106 1.471407 3.294720 4.884102 4.578148 0.000000 3.635186 5.630784 3.558352 2.702826 3.893477 1.463877 3.741602 4.746568 4.676542 0.000000 4.947973 1.846090 6.982239 5.072501 4.839493 4.191427 3.282328 2.859885 5.673633 4.735966 0.000000 5.217791 5.934954 4.333092 3.423195 2.476283 3.261890 5.343787 5.032494 1.513460 4.506741 5.311398 0.000000 4.710637 5.462734 5.006054 3.933617 4.788579 2.391846 4.233884 5.073798 5.458065 1.510796 4.160880 4.923423 0.000000 5.035424 2.844621 6.373556 4.541807 4.056701 3.593299 3.762927 3.235230 4.569228 4.394038 1.523315 3.961672 3.889100 0.000000 2.417224 2.985972 4.811453 3.055117 3.612547 2.551704 1.087997 2.179857 4.905282 2.922554 2.818827 5.082817 3.196477 3.248834 0.000000 2.369988 3.053210 5.601641 4.016392 4.508726 4.079201 1.091255 2.171486 5.942645 4.420742 3.773986 6.434692 4.842251 4.568704 1.766264 0.000000 3.081038 2.370739 5.971196 4.238673 3.807387 4.675913 2.163429 1.091540 5.043228 5.649741 3.799357 5.719890 6.100160 4.224504 3.078992 2.471533 0.000000 3.008035 2.423208 5.090990 3.203558 2.480839 3.380598 2.168743 1.088249 3.581153 4.575956 3.017832 4.025738 4.959343 2.848153 2.579107 3.075813 1.762977 0.000000 4.667124 6.812475 2.997559 2.867715 2.090143 3.664677 5.512795 5.404571 1.091927 4.894437 6.624101 2.173720 5.860971 5.548742 5.538633 6.531781 5.812079 4.480746 0.000000 4.843753 5.901909 4.371281 3.524535 2.022988 4.212655 5.260770 4.669056 1.088962 5.643392 5.954438 2.166624 6.366769 4.880027 5.444598 6.284205 4.956676 3.631486 1.773584 0.000000 3.154694 5.598989 3.661169 2.863308 4.248050 2.092289 3.369973 4.635648 5.263598 1.093059 4.951393 5.332858 2.166380 4.910946 2.655461 3.833959 5.436974 4.686831 5.453987 6.165987 0.000000 4.288142 6.669509 3.274882 3.037352 4.289539 2.078694 4.710986 5.694586 4.838597 1.091694 5.749645 4.642920 2.171785 5.252018 3.972586 5.395835 6.554073 5.422568 4.835014 5.885281 1.778900 0.000000 6.006748 2.354667 8.054607 6.154628 5.868991 5.207398 4.280549 3.784158 6.608394 5.653487 1.092612 6.124940 4.878847 2.169737 3.829693 4.630688 4.610367 3.981485 7.590357 6.831453 5.884762 6.651200 0.000000 4.650352 2.428289 6.701422 4.876427 4.997810 3.852991 2.999150 3.111740 5.954158 4.087147 1.091633 5.617716 3.425867 2.168224 2.282927 3.370544 4.098954 3.426341 6.799275 6.393538 4.186946 5.138047 1.758831 0.000000 5.274560 5.144589 5.054431 3.772870 2.716840 3.381477 5.024215 4.514841 2.159976 4.639310 4.460431 1.091917 4.795907 3.043310 4.739375 6.098861 5.258670 3.513210 3.079428 2.517737 5.441566 4.990906 5.192303 4.907918 0.000000 5.161358 6.210689 3.955639 3.213021 2.800528 2.722663 5.339530 5.317001 2.166763 3.742413 5.363972 1.091515 4.147825 4.065103 4.901449 6.406360 6.113712 4.426008 2.513914 3.078199 4.671243 3.736486 6.195116 5.473591 1.776761 0.000000 6.240322 6.855994 5.039852 4.402908 3.403208 4.300738 6.416917 6.020792 2.130258 5.469533 6.218869 1.094026 5.837001 4.793579 6.172251 7.508135 6.650716 4.978128 2.510074 2.481143 6.340079 5.482087 6.950257 6.593411 1.774077 1.771803 0.000000 4.519048 4.537766 5.514553 4.123642 4.810172 2.659257 3.632857 4.394238 5.631316 2.156240 3.207335 5.150748 1.092137 3.234066 2.547724 4.162611 5.439966 4.427342 6.194240 6.417673 2.500486 3.076927 3.894586 2.376866 4.813938 4.561627 6.121844 0.000000 5.430379 6.290899 5.629941 4.794154 5.798968 3.346624 5.002986 5.981683 6.471218 2.136309 4.967093 5.931526 1.093271 4.854833 3.960524 5.450293 6.983615 5.968192 6.790971 7.411732 2.507609 2.502082 5.574794 4.109780 5.849205 5.083496 6.801664 1.774826 0.000000 5.366263 5.787042 5.265778 4.238107 4.831221 2.635923 4.891264 5.482660 5.218965 2.155041 4.315249 4.410817 1.092474 3.701905 3.889614 5.625958 6.540816 5.180064 5.643928 6.129755 3.072781 2.516668 4.953597 3.790238 4.271655 3.578602 5.207239 1.777531 1.773920 0.000000 5.650134 3.042515 6.938024 5.122382 4.307236 4.387573 4.429939 3.555796 4.608864 5.351492 2.174417 3.990587 4.926580 1.093183 4.116296 5.240526 4.380966 3.023673 5.663035 4.693628 5.893946 6.151381 2.527728 3.081436 2.939540 4.347743 4.662542 4.321636 5.908616 4.636894 0.000000 5.736219 3.797369 6.702562 5.013575 4.685578 3.793099 4.542974 4.242808 5.026453 4.349168 2.151799 4.133989 3.542356 1.094712 3.829565 5.323549 5.269586 3.861157 5.930866 5.463657 5.009174 5.111620 2.498467 2.495085 3.268742 4.032628 4.874454 2.998832 4.417792 3.134249 1.773832 0.000000 4.176197 3.109751 5.297923 3.475770 3.013142 2.625455 3.207544 2.837378 3.607966 3.639278 2.175621 3.152977 3.472812 1.089847 2.729291 4.168380 3.849046 2.252348 4.545327 4.034221 4.183570 4.453433 3.082412 2.524493 2.400425 3.227134 4.109010 3.007481 4.532273 3.344410 1.772269 1.760009 0.000000 C8H19O2PS3 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 0 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4874,-2.228,-.1184;-3.6621,-.5362,-.6523;3.4646,-.6268,.0458;1.5301,-.39,-.1381;1.015,.3196,-1.4871;.8154,.5461,.9667;-1.2635,-1.6848,.2039;-1.9575,-1.1148,-1.0235;1.6389,1.5169,-2.0721;.9836,.34,2.4062;-3.3456,.829,.5493;1.2027,2.7861,-1.3726;-.0743,1.1673,3.0983;-2.3848,1.9042,.058;-1.2328,-.9746,1.0275;-1.7557,-2.5937,.5536;-2.0767,-1.8816,-1.7912;-1.3887,-.2936,-1.4551;2.7228,1.3864,-2.0475;1.3056,1.4938,-3.1086;.8712,-.7243,2.6282;1.9935,.655,2.6759;-4.3395,1.245,.7307;-2.999,.3961,1.4895;.1149,2.8807,-1.3771;1.5565,2.8166,-.3404;1.6278,3.6407,-1.9073;-1.0751,.8344,2.8146;.0356,1.0589,4.1806;.0329,2.2241,2.843;-2.733,2.3523,-.8764;-2.3064,2.695,.8109;-1.3828,1.506,-.1007; 0.5503824 0.2902700 0.2773775 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= 749 RedAO= T EigKep= 9.28D-06 NBF= 749 NBsUse= 749 1.00D-06 EigRej= -1.00D+00 NBFU= 749 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= 823 823 823 823 823 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2003.03513525008 -2003.10364685398 -0.068511603893 -2003.10050672102 0.003140132954 -2003.10595458040 -0.005447859383 -2003.10603843768 -0.000083857276 -2003.10604240423 -0.000003966551 -2003.10604299984 -0.000000595612 -2003.10604303860 -0.000000038755 -2003.10604304310 -0.000000004503 -2003.10604304343 -0.000000000333 -2003.10604304342 0.000000000019 -2003.10604304 11 1.998425378242e+03 -7.867462698001e+03 2.302582450200e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414175214 LenY= 1413480492 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. PT12939.100S Thu Sep 5 03:13:03 2024 -88.86085 -88.83615 -88.81151 -77.18153 -19.15919 -19.15875 -10.22812 -10.22790 -10.20684 -10.19466 -10.18952 -10.15821 -10.15677 -10.15337 -7.94642 -7.92106 -7.89884 -6.65988 -5.90965 -5.90638 -5.90143 -5.88464 -5.88136 -5.87566 -5.86225 -5.85615 -5.85604 -4.82237 -4.82190 -4.82040 -1.07426 -1.03421 -0.82464 -0.79395 -0.77293 -0.75860 -0.73811 -0.71528 -0.66672 -0.65142 -0.62462 -0.61766 -0.56799 -0.55856 -0.52120 -0.50310 -0.47630 -0.47444 -0.46507 -0.45155 -0.43788 -0.42394 -0.42125 -0.41258 -0.40877 -0.39648 -0.38840 -0.38751 -0.38057 -0.37611 -0.37332 -0.35867 -0.35201 -0.34009 -0.33114 -0.32878 -0.32374 -0.30664 -0.30172 -0.27181 -0.25279 -0.24841 -0.22612 -0.01552 -0.00925 0.00379 0.00965 0.01473 0.01735 0.02090 0.02188 0.02747 0.03128 0.03527 0.04014 0.04256 0.05006 0.05324 0.06062 0.06159 0.06367 0.06477 0.07096 0.07511 0.07924 0.08372 0.08607 0.08876 0.09407 0.09778 0.09981 0.10103 0.10452 0.10553 0.10930 0.11340 0.11607 0.11809 0.12556 0.12614 0.13249 0.13720 0.13903 0.14137 0.14485 0.14996 0.15142 0.15588 0.15938 0.16238 0.17059 0.17239 0.17489 0.17812 0.18025 0.18394 0.18734 0.19193 0.19838 0.19960 0.20158 0.20643 0.21031 0.21754 0.21979 0.22226 0.22506 0.22852 0.23059 0.23425 0.23755 0.24049 0.24361 0.24674 0.25146 0.25736 0.25833 0.26366 0.27290 0.27477 0.27801 0.28055 0.28350 0.28780 0.28974 0.29344 0.29772 0.30547 0.30941 0.31265 0.31692 0.31810 0.31977 0.32606 0.33466 0.33487 0.33726 0.34184 0.34246 0.34779 0.35136 0.35236 0.36209 0.36353 0.37241 0.37699 0.37735 0.38007 0.38475 0.38836 0.38955 0.40264 0.40843 0.40892 0.41632 0.42514 0.43123 0.43512 0.44857 0.45162 0.45404 0.45783 0.46921 0.47228 0.48050 0.48780 0.49364 0.50241 0.50510 0.51003 0.51208 0.51476 0.51892 0.52516 0.53062 0.53486 0.54168 0.54672 0.54922 0.56293 0.56370 0.57529 0.57730 0.58581 0.58898 0.59657 0.59723 0.59978 0.60977 0.61274 0.62073 0.62492 0.62847 0.63468 0.63842 0.64365 0.65042 0.65526 0.65758 0.66368 0.66652 0.67624 0.67994 0.68425 0.68464 0.69630 0.69843 0.70294 0.70675 0.70972 0.71876 0.72513 0.73339 0.74024 0.74486 0.75118 0.76329 0.76520 0.77280 0.78273 0.78693 0.79280 0.80238 0.80363 0.80858 0.82273 0.82978 0.83326 0.84533 0.85878 0.86454 0.87679 0.88038 0.88987 0.89576 0.90150 0.91162 0.91442 0.92428 0.92842 0.93676 0.94080 0.94846 0.95376 0.95655 0.97107 0.97683 0.98381 0.99278 0.99685 1.00705 1.01423 1.01580 1.02721 1.03320 1.03653 1.03805 1.04372 1.05243 1.05800 1.06506 1.07145 1.07705 1.07999 1.08775 1.09432 1.09796 1.10630 1.10922 1.11424 1.12444 1.12854 1.13024 1.13454 1.14132 1.14310 1.14739 1.15669 1.16194 1.17016 1.17336 1.17768 1.18371 1.18609 1.19328 1.19632 1.20612 1.21276 1.21858 1.22631 1.22811 1.23439 1.23964 1.24640 1.25374 1.26234 1.26485 1.27034 1.27524 1.28254 1.28855 1.29782 1.30351 1.30619 1.31629 1.32501 1.32811 1.34062 1.34310 1.34933 1.35250 1.35420 1.36606 1.37377 1.37589 1.38146 1.38929 1.39082 1.40083 1.41024 1.41531 1.42011 1.43018 1.44291 1.45121 1.45431 1.45837 1.46562 1.47735 1.47840 1.48901 1.49682 1.49903 1.51498 1.51944 1.52659 1.54089 1.54744 1.55217 1.56196 1.56689 1.56856 1.58504 1.59056 1.61642 1.62114 1.62701 1.64197 1.64472 1.66178 1.67949 1.68273 1.69357 1.69383 1.70725 1.71256 1.73370 1.73580 1.74402 1.75270 1.75615 1.76484 1.77403 1.78494 1.79166 1.80251 1.81394 1.83641 1.84332 1.84700 1.85861 1.86216 1.86905 1.88501 1.90342 1.90544 1.91237 1.92596 1.93691 1.94467 1.95330 1.96406 1.97050 1.98629 2.00173 2.00306 2.00586 2.02239 2.03332 2.03811 2.04770 2.04874 2.06607 2.07328 2.08248 2.08465 2.11059 2.12421 2.13541 2.14828 2.14962 2.15719 2.18271 2.18700 2.19522 2.20224 2.20733 2.22468 2.24407 2.25802 2.26416 2.27680 2.28318 2.28712 2.30925 2.31764 2.32861 2.33785 2.34928 2.35638 2.36362 2.37286 2.37728 2.39088 2.41001 2.42010 2.45818 2.48317 2.50100 2.51083 2.53293 2.56292 2.59964 2.66645 2.68806 2.70803 2.72295 2.73932 2.75609 2.77704 2.78835 2.82842 2.86462 2.86972 2.88310 2.90375 2.91299 2.92361 2.93331 2.94015 2.95414 2.95703 2.97237 2.98511 3.00158 3.01765 3.02556 3.03937 3.04623 3.06313 3.07706 3.07846 3.09102 3.10076 3.11552 3.12440 3.12884 3.13963 3.14292 3.16645 3.17984 3.18896 3.19779 3.21379 3.21806 3.22451 3.23060 3.23309 3.24898 3.26619 3.27658 3.28343 3.29428 3.30459 3.31501 3.32095 3.32372 3.34743 3.35448 3.36813 3.37552 3.38294 3.38833 3.40162 3.40529 3.41974 3.43056 3.44829 3.49236 3.49725 3.55981 3.56526 3.57964 3.61650 3.64089 3.64803 3.65148 3.65995 3.67924 3.68706 3.69723 3.72686 3.74486 3.75048 3.78998 3.82252 3.83339 3.86275 3.86837 3.87298 3.89372 3.89893 3.92145 3.92765 3.93350 3.96407 3.98608 4.02666 4.08436 4.09850 4.10774 4.11750 4.12661 4.13907 4.14022 4.19330 4.22602 4.25228 4.27544 4.28633 4.30001 4.31055 4.31685 4.32519 4.32983 4.33913 4.34661 4.34932 4.36200 4.37878 4.38417 4.38828 4.39888 4.40619 4.42166 4.44272 4.44892 4.47098 4.48473 4.49424 4.51618 4.52190 4.53648 4.53969 4.54835 4.56777 4.57578 4.59145 4.59832 4.61390 4.62970 4.63347 4.63983 4.64650 4.66631 4.66854 4.67603 4.68657 4.70951 4.71110 4.71257 4.72517 4.73174 4.73611 4.74467 4.77339 4.80529 4.81316 4.83060 4.84475 4.84977 4.86530 4.88929 4.89915 4.98462 5.01645 5.07941 5.12459 5.14864 5.18998 5.20278 5.21284 5.24729 5.29397 5.31271 5.32655 5.36665 5.38543 5.41391 5.45465 5.48093 5.49910 5.50478 5.53230 5.53978 5.55671 5.58122 5.58756 5.61820 5.63093 5.65238 5.69170 5.75089 5.76506 5.76664 5.76963 5.77442 5.80381 5.80906 5.81699 5.83614 5.86620 5.87521 5.91334 5.94284 5.99034 6.28281 6.31216 6.40078 7.17121 7.17856 7.18014 7.19654 7.21649 7.22314 7.22651 7.22915 7.27830 7.32456 7.37474 7.39312 7.41307 7.43836 7.44859 7.47636 7.55789 7.64720 7.66423 7.69778 7.72188 7.75663 7.80941 7.83828 7.86034 7.89011 7.89985 7.96057 7.97953 8.04228 8.06898 8.10920 8.14973 8.17694 8.20243 8.22726 8.24010 8.24607 8.25656 8.27364 8.28084 8.38466 8.43250 8.45001 14.25085 14.27250 14.31670 14.40389 14.43315 14.44914 14.46914 14.49894 14.54092 14.74116 14.78552 14.89514 14.92597 17.44225 17.49578 17.51775 17.54567 17.78326 17.84707 17.91835 17.92512 17.94900 24.10512 24.18598 24.23534 24.26002 24.43508 24.47091 24.50905 24.52225 50.16948 50.17536 164.10647 189.31327 189.34485 189.39317 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 32 33 S S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.554903 -0.490808 -0.714733 0.957007 -0.486662 -0.319218 -0.145610 -0.153243 0.077668 0.104960 -0.298473 -0.541003 -0.651740 -0.463361 0.241326 0.182371 0.178796 0.254185 0.189727 0.172694 0.190526 0.181317 0.172172 0.184132 0.192927 0.189992 0.165816 0.199398 0.167222 0.168501 0.167214 0.157379 0.324428 -0.00000 -3.2909 4.2012 2.6330 5.9509 -143.2630 -114.5586 -106.4614 6.1179 -6.4513 -2.7906 -21.8353 6.8691 14.9663 6.1179 -6.4513 -2.7906 -13.3223 20.8105 16.9583 -10.7523 44.5339 17.3898 12.8525 17.6294 -8.5137 -10.5532 -4055.9516 -1515.1457 -1203.5047 -41.8999 -108.5214 62.2353 -18.9122 -13.4144 -12.6345 -865.0468 -835.9438 -451.1706 0.3551 -14.3368 36.2257 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 ALCAMI 2024-09-05T00:00:00.000 0 Single Point Disulfoton CONF923 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2003.106043 RMSD=3.912e-09 Dipole=-0.4844198,0.3056822,-2.2701018 Quadrupole=-10.9867281,11.1243417,-0.1376137,-6.5763998,-8.8239114,-3.3715748 PG=C01 [X(C8H19O2P1S3)] 0 -0.329981761 0.6510130153 2.1427392217 0 -3.5934338434 -0.6481055029 -0.6905487877 0 3.0285015314 0.3580473915 1.8439343425 0 1.3098509351 0.0131190945 0.9723339225 0 0.9624136817 -1.5232206666 0.6447422548 0 1.1038616322 0.6694072283 -0.4886733551 0 -1.715839625 0.6744209447 0.9004842278 0 -2.2681639144 -0.7062809247 0.5816767213 0 1.9230163519 -2.4738382487 0.0628433255 0 1.325442545 2.0916364881 -0.7553210111 0 -2.6784888905 -0.0106721301 -2.1618076921 0 2.0572947447 -2.3030447564 -1.4349417769 0 0.7212722543 2.3875895511 -2.1080564385 0 -1.4423923353 -0.8144650522 -2.5445210097 0 -1.3440885246 1.1847785612 0.0144405421 0 -2.4715920392 1.307404868 1.36846638 0 -2.7370623378 -1.1480161793 1.4628485425 0 -1.4820865582 -1.3801479312 0.2466084531 0 2.8789718341 -2.3544188498 0.576840159 0 1.5041170774 -3.4452704359 0.32106886 0 0.85077579 2.6793130287 0.0346822028 0 2.4016118619 2.2741593405 -0.7368367441 0 -3.4256336093 -0.0378872663 -2.9585726767 0 -2.4250844602 1.0372998801 -1.9909154496 0 1.0864076764 -2.3909610248 -1.926807917 0 2.4973900731 -1.3373682281 -1.6902654997 0 2.7125996339 -3.0914951587 -1.8167996158 0 -0.3544317086 2.198916867 -2.1028688698 0 0.8898138052 3.4392601948 -2.3546818547 0 1.1850818954 1.7714031676 -2.8818091846 0 -1.6911599597 -1.8625035208 -2.7310115804 0 -1.0037767315 -0.397031453 -3.456529802 0 -0.678918564 -0.7721892334 -1.7679336575