Gaussian 16 GINC-DEPAZ08 APULGAR Optimization isoprothiolane CONF6 octanol EM64L-G16RevC.01 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 77 77 520 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C12H18O4S2)] C1[X(C12H18O4S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 272.2559999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9377,-1.6913,.0008;-2.6317,1.15,-.2124;1.5315,1.9466,.2372;.7448,-1.8393,.3155;-.3992,2.5704,-.7085;2.0777,-.5141,-.8975;-.0381,.2894,-.1981;-1.3609,-.0478,-.1386;-3.679,-1.3126,-.3372;-3.9682,.0272,.2838;2.1181,3.2635,.12;1.6159,-2.9884,.1806;.3363,1.7123,-.273;1.0446,-.7084,-.3012;2.9932,3.4537,1.3382;2.8899,3.3414,-1.1816;1.269,-3.909,1.3295;1.4192,-3.6475,-1.1699;-4.2791,-2.1037,.1125;-3.8539,-1.3079,-1.4131;-4.9035,.4482,-.0865;-4.0176,-.0321,1.3713;1.3246,4.0126,.1277;2.6497,-2.6525,.2848;3.4472,4.4444,1.3091;2.4141,3.3831,2.2595;3.7982,2.7182,1.3771;3.6855,2.5953,-1.2138;3.3473,4.3263,-1.2818;2.2423,3.1913,-2.046;1.929,-4.7763,1.3123;1.3978,-3.4153,2.2929;.2422,-4.2705,1.2604;1.6623,-2.9812,-1.9966;.3928,-3.9946,-1.2949;2.0766,-4.5144,-1.2472; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4595594/Gau-14360.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4595594/" chk=/home/apulgar/almacen/pesticidas/F2-F4/isoprothiolane/gaussian/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 isoprothiolane CONF6 octanol 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 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -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 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 7 7 7 9 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 8 9 8 10 11 13 12 14 13 14 8 13 14 10 19 20 21 22 15 16 23 17 18 24 25 26 27 28 29 30 31 32 33 34 35 36 1.7473 1.8138 1.7479 1.8147 1.4464 1.3204 1.4482 1.3226 1.2112 1.2086 1.3664 1.4733 1.4759 1.5048 1.0901 1.09 1.0905 1.0902 1.512 1.5152 1.0912 1.5126 1.5155 1.092 1.0901 1.0905 1.0911 1.0912 1.0906 1.0905 1.09 1.0902 1.0908 1.0893 1.0907 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 8 8 11 12 8 8 13 1 1 2 1 1 1 10 10 19 2 2 2 9 9 21 3 3 3 15 15 16 4 4 4 17 17 18 3 3 5 4 4 6 11 11 11 25 25 26 11 11 11 28 28 29 12 12 12 31 31 32 12 12 12 34 34 35 1 2 3 4 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 10 13 14 13 14 14 2 7 7 10 19 20 19 20 20 9 21 22 21 22 22 15 16 23 16 23 23 17 18 24 18 24 24 5 7 7 6 7 7 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 96.0643 95.7343 119.8161 119.9148 119.1209 123.1173 117.5746 114.0749 123.7247 122.1979 107.0693 107.4603 109.807 111.7228 111.8838 108.7846 107.2467 107.4596 109.8634 111.6152 111.8334 108.7173 106.4955 108.845 109.2422 113.0032 109.195 109.9518 105.9145 110.4842 108.4516 112.4826 109.38 109.9823 124.2576 112.4416 123.242 124.1425 112.2871 123.5637 109.501 111.4181 111.7723 107.613 107.8381 108.5458 111.2002 109.8159 111.7972 107.9974 108.3916 107.4913 109.4757 111.6259 111.686 107.6242 107.7756 108.4957 112.4142 111.2623 109.3027 108.5317 107.3266 107.8254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 9 9 8 8 8 10 10 8 8 8 13 13 13 11 11 14 14 14 12 12 13 13 14 14 8 8 14 14 8 8 13 13 1 1 1 19 19 19 20 20 20 3 3 3 16 16 16 23 23 23 3 3 3 15 15 15 23 23 23 4 4 4 18 18 18 24 24 24 4 4 4 17 17 17 24 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 8 8 9 9 9 8 8 10 10 10 11 11 11 13 13 12 12 12 14 14 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 7 10 19 20 1 7 9 21 22 15 16 23 5 7 17 18 24 6 7 1 2 1 2 3 5 3 5 4 6 4 6 2 21 22 2 21 22 2 21 22 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 34 35 36 34 35 36 34 35 36 10.7222 -168.7147 -35.6872 -155.8495 85.9815 12.2872 -168.2663 -36.6807 -156.812 85.0689 149.4384 -88.4406 31.6275 -9.2259 173.4909 161.3661 -76.5608 44.0504 -6.6846 172.405 -178.1113 2.4963 6.9851 -172.4074 152.681 -24.6341 -32.1338 150.5511 -31.8913 147.2045 153.1312 -27.773 47.7426 165.1898 -72.7645 165.1425 -77.4104 44.6353 -72.6104 44.8368 166.8825 -178.9164 -59.9872 61.6524 61.6317 -179.4392 -57.7996 -61.0743 57.8548 179.4945 -59.9944 -179.4684 61.3104 58.0943 -61.3797 179.3991 -179.6222 60.9038 -58.3174 -177.2173 -58.1612 63.5004 61.9968 -178.9471 -57.2855 -60.5259 58.5302 -179.8082 61.4566 -60.5092 -179.4779 179.5814 57.6155 -61.3532 -58.2361 179.7981 60.8294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 538 A 520 A 820 538 1706.7448262445 36 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= 520 RedAO= T EigKep= 1.74D-06 NBF= 520 NBsUse= 519 1.00D-06 EigRej= 4.17D-07 NBFU= 519 Berny optimization. local minimum Step number 16 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00456 0.00562 0.00581 0.00604 0.00839 0.00889 0.00945 0.01131 0.01339 0.01605 0.02069 0.02501 0.02661 0.03433 0.04129 0.04207 0.04774 0.05096 0.05145 0.05199 0.05592 0.05658 0.05707 0.05724 0.05778 0.05832 0.05867 0.05868 0.05874 0.06238 0.06455 0.07278 0.07790 0.07953 0.10111 0.10992 0.11230 0.12040 0.15174 0.15377 0.15905 0.15988 0.16000 0.16001 0.16001 0.16003 0.16011 0.16019 0.16038 0.16073 0.16398 0.17479 0.19109 0.19353 0.20841 0.23084 0.23374 0.23769 0.24893 0.24970 0.25012 0.25107 0.25287 0.26043 0.27435 0.29055 0.30046 0.30414 0.30787 0.31053 0.31204 0.31383 0.33248 0.34018 0.34641 0.34673 0.34684 0.34691 0.34706 0.34731 0.34740 0.34754 0.34761 0.34772 0.34786 0.34798 0.34800 0.34804 0.34818 0.34829 0.34886 0.35320 0.35552 0.37310 0.38391 0.42562 0.56735 0.59119 0.61854 0.95703 1.00132 -2.91782063e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A59 A60 A61 A62 A63 A64 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.35088 3.46907 3.34270 3.47866 2.77652 2.53372 2.78727 2.52724 2.31037 2.29696 2.59124 2.78167 2.82282 2.85858 2.06319 2.06219 2.06331 2.06279 2.86640 2.87296 2.06283 2.86488 2.87247 2.06257 2.06589 2.06520 2.06685 2.06675 2.06662 2.06326 2.06587 2.06485 2.06680 2.06281 2.06560 2.06663 1.67021 1.67496 2.07202 2.07167 2.11280 2.12224 2.04671 1.98941 2.13816 2.15549 1.86893 1.86995 1.90481 1.95178 1.95462 1.91089 1.88309 1.86585 1.90233 1.94855 1.95178 1.90956 1.83877 1.90276 1.87637 1.98355 1.92817 1.92899 1.83810 1.90884 1.86734 1.98482 1.93038 1.92854 2.15602 1.95872 2.16778 2.16483 1.95913 2.15919 1.91292 1.93382 1.93200 1.89234 1.89344 1.89840 1.92564 1.91281 1.93880 1.89530 1.90027 1.89015 1.91144 1.93461 1.93220 1.89265 1.89317 1.89884 1.94083 1.93068 1.90766 1.90160 1.88919 1.89280 0.25499 -2.87006 -0.65658 -2.75311 1.46259 0.13870 -3.01961 -0.59150 -2.68961 1.53127 2.74299 -1.40530 0.68630 -0.09096 3.08834 2.75239 -1.39146 0.69777 -0.07120 3.06239 -3.09278 0.06693 0.10791 -3.01557 2.87348 -0.23012 -0.32474 2.85485 -0.89668 2.23694 2.30186 -0.84770 0.82405 2.86931 -1.26778 2.86746 -1.37046 0.77563 -1.26341 0.78186 2.92795 -3.12150 -1.03386 1.07382 1.07974 -3.11581 -1.00813 -1.10006 0.98758 3.09526 -1.04552 -3.13165 1.06356 0.99956 -1.08657 3.10864 -3.10426 1.09279 -0.99519 -3.12046 -1.03288 1.07601 1.07303 -3.12258 -1.01369 -1.10891 0.97868 3.08756 1.02802 -1.08751 3.11274 3.07713 0.96161 -1.12133 -1.02314 -3.13866 1.06159 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00008 -0.00010 0.00005 0.00005 0.00005 0.00008 0.00010 -0.00004 -0.00004 -0.00004 -0.00006 -0.00005 -0.00005 -0.00007 -0.00008 -0.00006 -0.00006 -0.00006 0.00001 -0.00002 0.00002 -0.00000 0.00003 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00003 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 3.35089 3.46906 3.34270 3.47864 2.77654 2.53372 2.78727 2.52722 2.31037 2.29698 2.59124 2.78168 2.82284 2.85859 2.06320 2.06219 2.06331 2.06279 2.86640 2.87295 2.06282 2.86488 2.87248 2.06257 2.06589 2.06520 2.06685 2.06675 2.06663 2.06327 2.06587 2.06485 2.06680 2.06281 2.06560 2.06663 1.67021 1.67495 2.07204 2.07168 2.11277 2.12225 2.04673 1.98942 2.13817 2.15547 1.86894 1.86996 1.90482 1.95177 1.95461 1.91088 1.88308 1.86586 1.90235 1.94854 1.95178 1.90955 1.83877 1.90275 1.87637 1.98355 1.92816 1.92900 1.83810 1.90885 1.86734 1.98482 1.93037 1.92854 2.15603 1.95873 2.16776 2.16484 1.95914 2.15918 1.91292 1.93382 1.93200 1.89234 1.89344 1.89841 1.92565 1.91281 1.93880 1.89529 1.90027 1.89015 1.91143 1.93462 1.93221 1.89265 1.89317 1.89884 1.94082 1.93068 1.90767 1.90160 1.88918 1.89280 0.25492 -2.87017 -0.65653 -2.75306 1.46264 0.13878 -3.01951 -0.59154 -2.68965 1.53124 2.74294 -1.40535 0.68625 -0.09103 3.08825 2.75233 -1.39152 0.69771 -0.07120 3.06237 -3.09276 0.06692 0.10793 -3.01557 2.87348 -0.23013 -0.32474 2.85484 -0.89668 2.23692 2.30187 -0.84772 0.82405 2.86932 -1.26779 2.86747 -1.37044 0.77563 -1.26342 0.78185 2.92792 -3.12150 -1.03386 1.07382 1.07975 -3.11580 -1.00812 -1.10006 0.98758 3.09526 -1.04551 -3.13165 1.06356 0.99956 -1.08657 3.10864 -3.10426 1.09279 -0.99518 -3.12047 -1.03289 1.07601 1.07302 -3.12259 -1.01370 -1.10891 0.97867 3.08756 1.02800 -1.08752 3.11273 3.07712 0.96160 -1.12134 -1.02316 -3.13868 1.06157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000417 0.000103 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.097120e-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 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 7 7 7 9 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 8 9 8 10 11 13 12 14 13 14 8 13 14 10 19 20 21 22 15 16 23 17 18 24 25 26 27 28 29 30 31 32 33 34 35 36 1.7732 1.8358 1.7689 1.8408 1.4693 1.3408 1.475 1.3374 1.2226 1.2155 1.3712 1.472 1.4938 1.5127 1.0918 1.0913 1.0919 1.0916 1.5168 1.5203 1.0916 1.516 1.52 1.0915 1.0932 1.0929 1.0937 1.0937 1.0936 1.0918 1.0932 1.0927 1.0937 1.0916 1.0931 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 A64 8 8 11 12 8 8 13 1 1 2 1 1 1 10 10 19 2 2 2 9 9 21 3 3 3 15 15 16 4 4 4 17 17 18 3 3 5 4 4 6 11 11 11 25 25 26 11 11 11 28 28 29 12 12 12 31 31 32 12 12 12 34 34 35 1 2 3 4 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 10 13 14 13 14 14 2 7 7 10 19 20 19 20 20 9 21 22 21 22 22 15 16 23 16 23 23 17 18 24 18 24 24 5 7 7 6 7 7 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 95.6962 95.9681 118.7182 118.6977 121.0546 121.5952 117.2681 113.985 122.5073 123.5005 107.0817 107.1403 109.1376 111.8288 111.9912 109.4858 107.893 106.9054 108.9955 111.6436 111.8286 109.4098 105.3539 109.0199 107.508 113.6489 110.4758 110.523 105.3153 109.3687 106.9906 113.7216 110.6025 110.4972 123.531 112.2263 124.2047 124.0356 112.2501 123.7127 109.6024 110.7999 110.6955 108.4229 108.4859 108.7706 110.3311 109.5957 111.0849 108.5926 108.8772 108.2978 109.5175 110.8451 110.7068 108.4411 108.4708 108.7954 111.2011 110.6199 109.3006 108.9538 108.2425 108.4496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 9 9 8 8 8 10 10 8 8 8 13 13 13 11 11 14 14 14 12 12 13 13 14 14 8 8 14 14 8 8 13 13 1 1 1 19 19 19 20 20 20 3 3 3 16 16 16 23 23 23 3 3 3 15 15 15 23 23 23 4 4 4 18 18 18 24 24 24 4 4 4 17 17 17 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 8 8 9 9 9 8 8 10 10 10 11 11 11 13 13 12 12 12 14 14 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 7 10 19 20 1 7 9 21 22 15 16 23 5 7 17 18 24 6 7 1 2 1 2 3 5 3 5 4 6 4 6 2 21 22 2 21 22 2 21 22 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 34 35 36 34 35 36 34 35 14.61 -164.4426 -37.6193 -157.7415 83.8 7.9472 -173.0109 -33.8906 -154.1031 87.7354 157.1619 -80.5178 39.3224 -5.2116 176.9486 157.7003 -79.7248 39.9793 -4.0797 175.462 -177.2033 3.8347 6.1825 -172.7795 164.638 -13.1847 -18.6063 163.571 -51.3762 128.1673 131.8868 -48.5697 47.2146 164.3994 -72.6383 164.2933 -78.5218 44.4404 -72.3878 44.797 167.7592 -178.8487 -59.2357 61.5255 61.8645 -178.5225 -57.7614 -63.0289 56.5841 177.3453 -59.9036 -179.4304 60.9374 57.2708 -62.256 178.1118 -177.8612 62.612 -57.0201 -178.7891 -59.1795 61.6508 61.4799 -178.9104 -58.0802 -63.5356 56.074 176.9043 58.901 -62.3097 178.347 176.3067 55.096 -64.2473 -58.6216 -179.8322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0362043212 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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 0 0 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9377,-1.6913,.0008;-2.6317,1.15,-.2123;1.5315,1.9465,.2372;.7448,-1.8393,.3155;-.3992,2.5704,-.7085;2.0777,-.5141,-.8975;-.0381,.2894,-.1981;-1.3609,-.0479,-.1386;-3.679,-1.3125,-.3372;-3.9682,.0272,.2838;2.1181,3.2635,.12;1.6159,-2.9884,.1806;.3363,1.7123,-.273;1.0446,-.7084,-.3012;2.9932,3.4537,1.3382;2.8899,3.3414,-1.1816;1.269,-3.909,1.3295;1.4192,-3.6475,-1.1699;-4.2791,-2.1037,.1125;-3.8539,-1.3079,-1.4131;-4.9035,.4482,-.0865;-4.0176,-.0321,1.3712;1.3246,4.0126,.1277;2.6497,-2.6525,.2848;3.4472,4.4444,1.3091;2.4141,3.3831,2.2595;3.7982,2.7182,1.3771;3.6855,2.5953,-1.2138;3.3473,4.3263,-1.2818;2.2423,3.1913,-2.046;1.929,-4.7763,1.3123;1.3978,-3.4153,2.293;.2422,-4.2705,1.2604;1.6624,-2.9812,-1.9966;.3928,-3.9946,-1.2949;2.0766,-4.5144,-1.2472; 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5.496420 6.073788 8.975249 8.250691 8.077802 7.567271 2.652657 2.449003 0.000000 3.014239 2.426581 6.291876 5.330018 4.994825 6.537733 4.382254 3.111518 2.169734 1.091579 7.359322 6.596891 5.119055 5.442731 8.352400 8.138290 6.858691 6.843154 2.447652 3.077444 1.782091 0.000000 6.613529 5.080456 2.077344 5.626174 2.438470 4.883612 3.976163 4.926960 7.462508 6.842886 1.091600 6.744519 2.556450 4.715889 2.156572 2.160219 7.471969 7.778262 8.435995 7.702331 7.425251 7.042175 0.000000 4.800340 6.587725 4.459381 2.075487 6.061766 2.451179 3.998923 4.849936 6.613416 7.257589 5.685805 1.091465 4.851202 2.554133 5.654962 6.262877 2.157350 2.159568 7.096290 6.916783 8.275352 7.399561 6.472484 0.000000 8.358873 7.389014 3.339252 6.580633 4.794578 5.648155 5.658860 6.861931 9.521233 9.079350 2.146759 7.291301 4.482232 5.811260 1.093223 2.804400 7.898381 8.482103 10.444298 9.783927 9.769678 9.209657 2.506667 6.694460 0.000000 7.163140 6.514106 2.613914 5.267683 4.307133 4.881915 4.657974 5.813997 8.442506 8.033369 2.161580 6.014389 3.742176 4.759857 1.092856 3.485929 6.416338 7.338709 9.271310 8.859318 8.837317 8.020830 2.483566 5.550095 1.773305 0.000000 7.415577 7.052137 2.631931 5.271208 4.692840 4.217084 4.802749 6.133542 8.796245 8.623619 2.160933 5.766582 3.967377 4.548307 1.093731 2.789671 6.459287 6.927908 9.673637 9.038935 9.426124 8.796652 3.066793 5.057226 1.774717 1.777588 0.000000 7.147775 6.416523 2.685662 5.684157 3.929707 3.871666 4.497678 5.728788 8.227610 8.116662 2.159366 6.349226 3.517431 4.498938 2.781237 1.093678 7.477782 7.072671 9.233962 8.166752 8.730535 8.593102 3.066648 5.740159 3.144818 3.777398 2.581583 0.000000 8.114584 6.769115 3.383866 6.920838 4.033495 5.392105 5.395814 6.492787 8.984450 8.585310 2.150006 7.768594 4.080618 5.771778 2.808363 1.093610 8.765057 8.602855 10.026367 8.965254 9.082433 9.006510 2.507876 7.234812 2.627864 3.804851 3.159521 1.776178 0.000000 6.686530 5.302262 2.704404 5.935102 2.752959 4.371077 4.113562 5.073140 7.417843 7.092948 2.167426 6.917982 2.894214 4.674485 3.486544 1.091833 8.047631 7.557077 8.483508 7.303245 7.547198 7.640165 2.493944 6.559329 3.803471 4.311685 3.783368 1.777898 1.771393 0.000000 5.509490 7.819611 6.478426 3.342626 7.881864 4.804395 5.682113 6.132083 7.269147 8.006351 7.733614 2.144964 6.727771 4.483191 7.546281 8.551585 1.093209 2.800523 7.403114 7.795329 9.075329 7.877181 8.366732 2.509774 8.574575 7.147429 7.048563 8.133211 9.501990 8.857585 0.000000 4.999283 6.801675 5.251183 2.615788 6.660354 4.323915 4.688721 5.232065 6.763349 7.187087 6.449010 2.161299 5.547320 3.745751 6.216580 7.478611 1.092673 3.486117 7.029490 7.412460 8.277518 6.955446 6.962376 2.482165 7.238189 5.668564 5.895317 7.234083 8.383192 7.835659 1.773349 0.000000 4.116134 6.504934 6.084075 2.634956 7.045953 4.693368 4.817822 4.937246 5.780529 6.463563 7.449459 2.160346 6.015624 3.966525 7.514086 8.374148 1.093704 2.792707 5.831598 6.443979 7.532974 6.237439 7.894985 3.067137 8.582782 7.037583 7.247341 8.151124 9.370393 8.523462 1.774516 1.777695 0.000000 3.889355 6.150850 5.446179 2.699658 6.328405 2.731194 4.103832 4.466584 5.437120 6.485089 6.792341 2.168466 5.304150 2.882542 7.246576 7.029412 3.486461 1.091591 5.849743 5.441909 7.370602 6.886964 7.501075 2.504728 8.287820 7.326000 6.747677 6.512444 8.094375 6.952395 3.807311 4.311974 3.777662 0.000000 3.388995 6.169138 6.222293 2.718784 6.912885 3.938413 4.538908 4.526587 4.937298 6.068658 7.664284 2.162315 5.930509 3.547290 8.071828 8.171840 2.769954 1.093068 5.052962 5.199837 7.012580 6.254608 8.224712 3.068366 9.157429 7.924274 7.696680 7.805829 9.249996 8.091834 3.116876 3.772825 2.573121 1.778053 0.000000 4.969524 7.504859 6.558630 3.390118 7.710915 4.004321 5.402545 5.769648 6.595764 7.667874 7.888145 2.146026 6.601323 4.069272 8.058482 8.287327 2.820273 1.093612 6.796855 6.768286 8.621259 7.879598 8.629692 2.491202 9.104829 7.990427 7.464497 7.716978 9.317212 8.372442 2.636995 3.810244 3.185338 1.770581 1.774092 0.000000 C12H18O4S2 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 0 0 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6099,-.2765,-.0697;1.0356,-2.7795,.2127;-2.4543,-.0476,.2153;.6889,1.8504,.3637;-1.6502,-2.148,.0032;-.7829,1.6585,-1.3342;-.1535,-.2952,-.105;1.0033,-1.023,.007;3.5259,-1.8435,-.3443;2.8504,-2.9059,.4943;-3.8395,-.5309,.2951;.8962,3.2863,.0978;-1.471,-.9388,.0242;-.1328,1.1614,-.4355;-4.5954,.5405,1.0576;-4.3651,-.7632,-1.1124;1.3693,3.8729,1.4132;1.8927,3.4499,-1.0383;4.5573,-1.6727,-.0294;3.5057,-2.0882,-1.4076;3.1498,-3.9106,.1892;3.0549,-2.7739,1.5584;-3.8292,-1.4655,.8589;-.0735,3.7022,-.1816;-5.6396,.2391,1.1757;-4.1639,.6874,2.0509;-4.5678,1.4914,.5178;-4.3385,.1673,-1.6864;-5.3998,-1.1138,-1.0644;-3.7717,-1.517,-1.6338;1.5247,4.9489,1.2984;.6276,3.7127,2.1995;2.3143,3.4173,1.7222;1.5401,2.9577,-1.9466;2.8638,3.0313,-.7618;2.0232,4.514,-1.2542; 0.3740597 0.2820556 0.1764536 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= 538 538 538 538 538 MxSgAt= 36 MxSgA2= 36. 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= 520 RedAO= T EigKep= 1.45D-06 NBF= 520 NBsUse= 519 1.00D-06 EigRej= 4.52D-07 NBFU= 519 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= 537 537 537 537 537 MxSgAt= 36 MxSgA2= 36. 1 2.20401566e+00 -3.80592701e-01 8.75398074e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001908415 -0.011895989 0.001937507 -0.004620612 0.011437554 -0.001461904 0.009388903 -0.003526032 0.006943343 -0.006239263 -0.006308104 0.007711213 -0.008181457 0.015287418 -0.006995237 0.016077932 0.000082628 -0.008642708 0.003983802 0.000882145 -0.000552862 0.001255382 -0.000247828 -0.000222597 -0.006732216 -0.002330704 -0.001410706 -0.007491735 -0.001051256 0.001995763 0.003792628 0.009592479 -0.000167452 0.006676792 -0.007989111 0.000432805 -0.000687474 -0.012351128 0.000765174 -0.007980217 0.009601959 0.001073618 0.002207167 0.000954901 0.003622012 0.001699005 0.000845996 -0.004354775 -0.000183019 -0.002537649 0.003432539 0.000119563 -0.001529647 -0.004547993 -0.000424670 -0.001171955 0.000687161 0.000376937 0.000243428 -0.001620304 -0.000902154 0.000799411 -0.000687074 0.000673964 -0.000042344 0.001548105 -0.002107791 -0.001716865 -0.000326879 -0.000295372 0.002557467 -0.000511443 0.000836331 0.002162313 -0.000571272 -0.001829758 -0.000930932 0.000956893 0.000631951 -0.002244098 -0.000913533 0.000570709 -0.001890633 0.000995598 0.000675229 0.002181088 0.000515255 -0.002187845 -0.001035561 -0.000403564 0.001622112 -0.001671006 -0.000548727 0.000061480 0.002218442 0.001007691 -0.002072660 0.000454254 -0.000893398 0.000140830 0.002612718 -0.000164019 -0.002181836 0.000140017 0.000849230 0.001418949 -0.001583374 0.000522541 0.016077932 0.004415505 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1565.75150688481 -1565.75150854601 -0.000001661203 -1565.75150854692 -0.000000000909 -1565.75150856685 -0.000000019930 -1565.75150856879 -0.000000001939 -1565.75150856906 -0.000000000274 -1565.75150856918 -0.000000000117 -1565.75150856906 0.000000000122 -1565.75150856909 -0.000000000033 -1565.75150857 9 1.561410326544e+03 -7.074538734296e+03 2.256125442327e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246134948 LenY= 4245844966 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) PT90622.300S 2022-12-14T21:51:38.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.355681 -0.168567 0.092714 0.090688 -0.280330 -0.340879 0.893246 1.063591 -0.268487 -0.418990 -0.179373 -0.037043 -1.013383 -0.499902 -0.505984 -0.340005 -0.581601 -0.389563 0.221504 0.232288 0.224070 0.235884 0.184127 0.185963 0.162271 0.158006 0.161776 0.164319 0.161257 0.161975 0.163247 0.166637 0.161833 0.169805 0.163112 0.161474 -0.00000 -88.87659 -88.87629 -19.17271 -19.16545 -19.12042 -19.11557 -10.31752 -10.31219 -10.26845 -10.23336 -10.23058 -10.21513 -10.21267 -10.20248 -10.15907 -10.15817 -10.15715 -10.15553 -7.96220 -7.96193 -5.92600 -5.92564 -5.92202 -5.92166 -5.91637 -5.91633 -1.11700 -1.10766 -1.02934 -1.02323 -0.88643 -0.82379 -0.79783 -0.78778 -0.76162 -0.72556 -0.69385 -0.69129 -0.65586 -0.63475 -0.61126 -0.57205 -0.56101 -0.55170 -0.53713 -0.49329 -0.49175 -0.48763 -0.48143 -0.46899 -0.46608 -0.45170 -0.44505 -0.43105 -0.41813 -0.41390 -0.40482 -0.39953 -0.39749 -0.39657 -0.38817 -0.38682 -0.37914 -0.36849 -0.36191 -0.36127 -0.35896 -0.35242 -0.33908 -0.33587 -0.32704 -0.31168 -0.30853 -0.29679 -0.28245 -0.25670 -0.23684 -0.06437 -0.01807 -0.01251 0.00511 0.01627 0.01801 0.02098 0.02359 0.02819 0.03591 0.03845 0.03940 0.04378 0.04629 0.05275 0.05855 0.05986 0.06235 0.06491 0.06712 0.07269 0.07618 0.07755 0.08005 0.08470 0.08885 0.09251 0.09444 0.09813 0.10058 0.10298 0.10727 0.11355 0.11423 0.11971 0.12128 0.12356 0.12690 0.12980 0.13159 0.13278 0.13583 0.13768 0.14744 0.15443 0.15532 0.15843 0.16079 0.16542 0.16968 0.17588 0.17744 0.18502 0.18706 0.18963 0.19446 0.19715 0.20320 0.20431 0.20987 0.21267 0.21897 0.22411 0.22748 0.23057 0.23088 0.23255 0.23337 0.23858 0.24035 0.24443 0.24700 0.25621 0.26194 0.26482 0.26632 0.27342 0.27503 0.27710 0.28127 0.28600 0.28994 0.29210 0.29411 0.29833 0.30304 0.30511 0.30935 0.31585 0.31786 0.32273 0.32769 0.33536 0.33937 0.34638 0.34921 0.35323 0.36225 0.36410 0.36504 0.37045 0.37892 0.38254 0.38411 0.39826 0.40127 0.40529 0.41316 0.42005 0.42286 0.42327 0.43233 0.43521 0.44912 0.45783 0.46191 0.46522 0.46998 0.48328 0.49166 0.50008 0.50229 0.51530 0.52871 0.53110 0.54043 0.54767 0.55419 0.56534 0.56790 0.56873 0.57585 0.58373 0.58580 0.59790 0.60582 0.62828 0.63049 0.64138 0.64724 0.64784 0.65640 0.65811 0.66462 0.66870 0.67090 0.67927 0.68600 0.68926 0.69088 0.69504 0.69974 0.70599 0.71038 0.71864 0.72209 0.72364 0.73469 0.73944 0.74479 0.74776 0.74891 0.76413 0.77442 0.78456 0.78506 0.79174 0.79532 0.80177 0.81100 0.82985 0.84737 0.85841 0.86635 0.87718 0.87729 0.89331 0.91079 0.91689 0.93367 0.93830 0.95592 0.96332 0.97040 0.98522 0.99635 1.00404 1.02467 1.03573 1.04216 1.06138 1.06941 1.07870 1.09727 1.10948 1.11781 1.12783 1.13145 1.14813 1.16155 1.16573 1.17786 1.18839 1.20335 1.21740 1.22636 1.24244 1.24884 1.27247 1.28311 1.29311 1.30921 1.32778 1.33194 1.34155 1.35171 1.36778 1.38773 1.39554 1.43019 1.43484 1.44542 1.45321 1.46726 1.46875 1.47480 1.48038 1.49028 1.49347 1.50159 1.51359 1.53302 1.55057 1.55619 1.55751 1.56101 1.56275 1.57897 1.58038 1.58250 1.58806 1.58917 1.59542 1.60179 1.60519 1.62267 1.62759 1.63480 1.65069 1.65910 1.66721 1.68290 1.68861 1.69020 1.69491 1.70102 1.70380 1.71515 1.72982 1.74621 1.75102 1.76572 1.78333 1.78593 1.79435 1.79980 1.80922 1.81381 1.82634 1.83635 1.84222 1.85773 1.87083 1.88561 1.89680 1.92038 1.93380 1.94592 1.95123 1.96372 1.96987 1.98500 2.00180 2.01821 2.02452 2.03674 2.04609 2.06743 2.07674 2.07777 2.08794 2.12214 2.13155 2.14076 2.15390 2.15834 2.16853 2.17336 2.18862 2.23160 2.25900 2.27970 2.28447 2.29518 2.31313 2.33991 2.37017 2.37555 2.38032 2.38528 2.42892 2.47165 2.48527 2.48709 2.50613 2.50736 2.51302 2.52545 2.53133 2.53260 2.53407 2.53482 2.53707 2.56930 2.58308 2.58581 2.59071 2.60557 2.61088 2.63277 2.64557 2.65749 2.66986 2.67578 2.68329 2.68497 2.71047 2.71362 2.72065 2.72626 2.74854 2.76017 2.77799 2.79335 2.81346 2.81992 2.83026 2.86788 2.86943 2.87956 2.90188 2.91590 2.92208 2.95816 2.96041 2.97066 2.97949 3.01122 3.02818 3.03965 3.05984 3.08964 3.10533 3.11690 3.15815 3.17291 3.17690 3.18769 3.23278 3.25345 3.26122 3.28415 3.29705 3.31632 3.36692 3.37750 3.41762 3.42048 3.45209 3.60345 3.61093 3.66979 3.68594 3.75585 3.79160 3.79302 3.80224 3.80368 3.80560 3.84537 3.84561 3.85735 3.85965 3.98890 4.00062 4.09314 4.09826 4.11840 4.13002 4.17790 4.19349 4.26513 4.32460 4.35057 5.05749 5.08002 5.10221 5.13524 5.24427 5.25488 5.35625 5.39413 5.60713 5.68045 5.89051 5.90457 7.94130 8.02924 17.31143 17.31926 17.43635 17.47144 17.51552 17.52589 23.52846 23.81482 23.81933 23.83384 23.83695 23.85497 23.88916 23.97389 23.97956 23.98726 23.99071 24.06844 49.90970 49.91815 50.01004 50.03099 189.10981 189.21573 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 34 35 36 S S O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.342983 -0.232420 0.061732 0.127144 -0.282151 -0.313073 1.111611 0.856614 -0.260722 -0.422195 -0.129857 -0.042056 -0.620441 -0.942375 -0.549287 -0.312394 -0.585739 -0.392549 0.223453 0.234961 0.225825 0.238855 0.183007 0.189719 0.165084 0.161260 0.164973 0.163464 0.162626 0.164445 0.165365 0.164928 0.162840 0.175036 0.162507 0.162793 -0.00000 2.12518248e+00 1.13217056e-01 7.78938595e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4017 0.2878 1.9799 5.7603 -90.5675 -112.3438 -126.4651 -10.7200 -4.0795 2.8628 19.2246 -2.5516 -16.6730 -10.7200 -4.0795 2.8628 -3.1186 49.7757 6.8830 70.4635 -50.0394 6.4290 0.7050 -6.4861 10.7131 -6.3264 -3935.3244 -3067.8639 -555.4561 -123.6408 -27.7945 -90.7128 -1.9993 -11.9459 6.0619 -1204.9192 -854.6196 -661.0279 -5.1193 0.6514 -2.7167 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1565.7515086 2.884E-9 5.512E-6 12.9202854,-1.3866333,-11.5336521,8.4731939,5.825397,1.1636571 C01 [X(C12H18O4S2)] -1.4638342 -1.5841981 0.6953199 -0.000003372 -0.000002865 0.000003139 -0.000002415 0.000000073 -0.000003334 -0.000001030 -0.000000461 -0.000004764 0.000002529 0.000011541 -0.000006178 -0.000006279 -0.000000152 -0.000006210 0.000008679 -0.000000986 -0.000010927 -0.000010086 -0.000000088 -0.000003021 0.000007065 -0.000000665 -0.000003479 0.000007096 -0.000005372 0.000003454 0.000004092 0.000008974 0.000002235 0.000004297 0.000006819 -0.000008668 -0.000000818 0.000000065 0.000007926 0.000000897 -0.000000678 0.000000476 -0.000006201 -0.000016619 0.000022790 0.000000254 0.000002056 -0.000006467 -0.000000719 -0.000004738 -0.000005286 -0.000001280 0.000005255 0.000006159 0.000001603 -0.000003417 0.000007390 -0.000001551 -0.000000074 0.000004827 -0.000001434 -0.000003727 0.000002027 -0.000001179 -0.000001620 0.000000245 -0.000002011 0.000002031 0.000002013 0.000001217 0.000001570 -0.000008821 0.000000059 -0.000000430 0.000004884 0.000000648 0.000003436 -0.000009116 0.000000016 0.000004467 -0.000006134 0.000000225 0.000001292 -0.000005876 0.000000315 -0.000003281 -0.000007545 0.000000857 -0.000001392 -0.000011360 -0.000000249 -0.000003640 -0.000008617 0.000000413 0.000002839 0.000008606 0.000000447 0.000005370 0.000005983 -0.000000059 0.000003435 0.000008731 -0.000000273 -0.000004022 0.000007086 -0.000001404 -0.000001880 0.000009256 -0.000000347 -0.000003119 0.000008576 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0289,-1.6874,-.3126;-2.7607,1.1894,-.2016;1.6075,1.8178,.2073;.7795,-1.7572,.4011;-.4316,2.6829,-.2364;1.8251,-.6222,-1.2433;-.1289,.3179,-.2322;-1.4605,-.0094,-.2387;-3.7574,-1.2741,-.7727;-4.133,-.0226,-.0105;2.2111,3.1541,.2997;1.6904,-2.9092,.2637;.3083,1.7181,-.1087;.9321,-.7159,-.424;3.4263,2.9852,1.1916;2.5453,3.6447,-1.0999;1.6551,-3.6101,1.6075;1.2296,-3.781,-.893;-4.3787,-2.1252,-.4872;-3.8148,-1.1275,-1.8526;-5.0296,.4455,-.4217;-4.2836,-.2242,1.0517;1.4797,3.8129,.7717;2.6857,-2.507,.0664;3.9207,3.9511,1.3248;3.1363,2.6071,2.1751;4.1408,2.2888,.7435;3.2492,2.9618,-1.5839;3.0048,4.6354,-1.0413;1.6463,3.7196,-1.715;2.3293,-4.4704,1.5886;1.9763,-2.9367,2.4059;.6455,-3.966,1.8316;1.2095,-3.2181,-1.828;.2317,-4.1825,-.6987;1.9224,-4.6187,-1.0126; Gaussian 16 GINC-DEPAZ08 APULGAR Optimization isoprothiolane CONF6 octanol EM64L-G16RevC.01 102 C1[X(C12H18O4S2)] 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 0 0 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0289,-1.6874,-.3126;-2.7607,1.1894,-.2016;1.6075,1.8178,.2073;.7795,-1.7572,.4011;-.4316,2.6829,-.2364;1.8251,-.6222,-1.2433;-.1289,.3179,-.2322;-1.4605,-.0094,-.2387;-3.7574,-1.2741,-.7727;-4.133,-.0226,-.0105;2.2111,3.1541,.2997;1.6904,-2.9092,.2637;.3083,1.7181,-.1087;.9321,-.7159,-.424;3.4263,2.9852,1.1916;2.5453,3.6447,-1.0999;1.6551,-3.6101,1.6075;1.2296,-3.781,-.893;-4.3787,-2.1252,-.4872;-3.8148,-1.1275,-1.8526;-5.0296,.4455,-.4217;-4.2836,-.2242,1.0517;1.4797,3.8129,.7717;2.6857,-2.507,.0664;3.9207,3.9511,1.3248;3.1363,2.6071,2.1751;4.1408,2.2888,.7435;3.2492,2.9618,-1.5839;3.0048,4.6354,-1.0413;1.6463,3.7196,-1.715;2.3293,-4.4704,1.5886;1.9763,-2.9367,2.4059;.6455,-3.966,1.8316;1.2095,-3.2181,-1.828;.2317,-4.1825,-.6987;1.9224,-4.6187,-1.0126; Optimization isoprothiolane CONF6 octanol 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 34 35 36 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/F2-F4/isoprothiolane/gaussian/octanol/CONF6/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 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 7 7 7 9 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 8 9 8 10 11 13 12 14 13 14 8 13 14 10 19 20 21 22 15 16 23 17 18 24 25 26 27 28 29 30 31 32 33 34 35 36 1.7732 1.8358 1.7689 1.8408 1.4693 1.3408 1.475 1.3374 1.2226 1.2155 1.3712 1.472 1.4938 1.5127 1.0918 1.0913 1.0919 1.0916 1.5168 1.5203 1.0916 1.516 1.52 1.0915 1.0932 1.0929 1.0937 1.0937 1.0936 1.0918 1.0932 1.0927 1.0937 1.0916 1.0931 1.0936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A59 A60 A61 A62 A63 A64 8 8 11 12 8 8 13 1 1 2 1 1 1 10 10 19 2 2 2 9 9 21 3 3 3 15 15 16 4 4 4 17 17 18 3 3 5 4 4 6 11 11 11 25 25 26 11 11 11 28 28 29 12 12 12 31 31 32 12 12 12 34 34 35 1 2 3 4 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 10 13 14 13 14 14 2 7 7 10 19 20 19 20 20 9 21 22 21 22 22 15 16 23 16 23 23 17 18 24 18 24 24 5 7 7 6 7 7 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 95.6962 95.9681 118.7182 118.6977 121.0546 121.5952 117.2681 113.985 122.5073 123.5005 107.0817 107.1403 109.1376 111.8288 111.9912 109.4858 107.893 106.9054 108.9955 111.6436 111.8286 109.4098 105.3539 109.0199 107.508 113.6489 110.4758 110.523 105.3153 109.3687 106.9906 113.7216 110.6025 110.4972 123.531 112.2263 124.2047 124.0356 112.2501 123.7127 109.6024 110.7999 110.6955 108.4229 108.4859 108.7706 110.3311 109.5957 111.0849 108.5926 108.8772 108.2978 109.5175 110.8451 110.7068 108.4411 108.4708 108.7954 111.2011 110.6199 109.3006 108.9538 108.2425 108.4496 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 9 9 8 8 8 10 10 8 8 8 13 13 13 11 11 14 14 14 12 12 13 13 14 14 8 8 14 14 8 8 13 13 1 1 1 19 19 19 20 20 20 3 3 3 16 16 16 23 23 23 3 3 3 15 15 15 23 23 23 4 4 4 18 18 18 24 24 24 4 4 4 17 17 17 24 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 8 8 9 9 9 8 8 10 10 10 11 11 11 13 13 12 12 12 14 14 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 7 10 19 20 1 7 9 21 22 15 16 23 5 7 17 18 24 6 7 1 2 1 2 3 5 3 5 4 6 4 6 2 21 22 2 21 22 2 21 22 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 34 35 36 34 35 36 34 35 36 14.61 -164.4426 -37.6193 -157.7415 83.8 7.9472 -173.0109 -33.8906 -154.1031 87.7354 157.1619 -80.5178 39.3224 -5.2116 176.9486 157.7003 -79.7248 39.9793 -4.0797 175.462 -177.2033 3.8347 6.1825 -172.7795 164.638 -13.1847 -18.6063 163.571 -51.3762 128.1673 131.8868 -48.5697 47.2146 164.3994 -72.6383 164.2933 -78.5218 44.4404 -72.3878 44.797 167.7592 -178.8487 -59.2357 61.5255 61.8645 -178.5225 -57.7614 -63.0289 56.5841 177.3453 -59.9036 -179.4304 60.9374 57.2708 -62.256 178.1118 -177.8612 62.612 -57.0201 -178.7891 -59.1795 61.6508 61.4799 -178.9104 -58.0802 -63.5356 56.074 176.9043 58.901 -62.3097 178.347 176.3067 55.096 -64.2473 -58.6216 -179.8322 60.8245 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00122 0.00229 0.00237 0.00316 0.00318 0.00591 0.00669 0.00702 0.00900 0.01208 0.01412 0.01746 0.02666 0.03010 0.03615 0.03713 0.03724 0.04083 0.04138 0.04349 0.04351 0.04387 0.04391 0.04446 0.04450 0.04511 0.04571 0.04571 0.05452 0.05767 0.05768 0.06858 0.06861 0.07041 0.07520 0.08129 0.09014 0.09798 0.10405 0.12220 0.12226 0.12506 0.12535 0.12549 0.12669 0.13588 0.13634 0.13701 0.14646 0.14657 0.14672 0.14679 0.16332 0.17021 0.17807 0.18194 0.18774 0.19153 0.19210 0.19384 0.19646 0.20124 0.21544 0.22147 0.23464 0.24956 0.25597 0.26555 0.28250 0.28701 0.29067 0.29363 0.29408 0.31122 0.32199 0.32222 0.33307 0.33349 0.33432 0.33473 0.33502 0.33538 0.33543 0.33662 0.33698 0.33726 0.33963 0.34091 0.34121 0.34256 0.34312 0.34332 0.34427 0.34686 0.34886 0.44012 0.46167 0.46724 0.51237 0.55787 0.77455 0.80857 Angle between quadratic step and forces= 69.47 degrees. 1 2 0.00021952 0.00000003 0.00000002 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 R33 R34 R35 R36 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 A59 A60 A61 A62 A63 A64 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.35088 3.46907 3.34270 3.47866 2.77652 2.53372 2.78727 2.52724 2.31037 2.29696 2.59124 2.78167 2.82282 2.85858 2.06319 2.06219 2.06331 2.06279 2.86640 2.87296 2.06283 2.86488 2.87247 2.06257 2.06589 2.06520 2.06685 2.06675 2.06662 2.06326 2.06587 2.06485 2.06680 2.06281 2.06560 2.06663 1.67021 1.67496 2.07202 2.07167 2.11280 2.12224 2.04671 1.98941 2.13816 2.15549 1.86893 1.86995 1.90481 1.95178 1.95462 1.91089 1.88309 1.86585 1.90233 1.94855 1.95178 1.90956 1.83877 1.90276 1.87637 1.98355 1.92817 1.92899 1.83810 1.90884 1.86734 1.98482 1.93038 1.92854 2.15602 1.95872 2.16778 2.16483 1.95913 2.15919 1.91292 1.93382 1.93200 1.89234 1.89344 1.89840 1.92564 1.91281 1.93880 1.89530 1.90027 1.89015 1.91144 1.93461 1.93220 1.89265 1.89317 1.89884 1.94083 1.93068 1.90766 1.90160 1.88919 1.89280 0.25499 -2.87006 -0.65658 -2.75311 1.46259 0.13870 -3.01961 -0.59150 -2.68961 1.53127 2.74299 -1.40530 0.68630 -0.09096 3.08834 2.75239 -1.39146 0.69777 -0.07120 3.06239 -3.09278 0.06693 0.10791 -3.01557 2.87348 -0.23012 -0.32474 2.85485 -0.89668 2.23694 2.30186 -0.84770 0.82405 2.86931 -1.26778 2.86746 -1.37046 0.77563 -1.26341 0.78186 2.92795 -3.12150 -1.03386 1.07382 1.07974 -3.11581 -1.00813 -1.10006 0.98758 3.09526 -1.04552 -3.13165 1.06356 0.99956 -1.08657 3.10864 -3.10426 1.09279 -0.99519 -3.12046 -1.03288 1.07601 1.07303 -3.12258 -1.01369 -1.10891 0.97868 3.08756 1.02802 -1.08751 3.11274 3.07713 0.96161 -1.12133 -1.02314 -3.13866 1.06159 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00004 0.00003 -0.00001 0.00001 -0.00005 0.00001 0.00003 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 0.00004 -0.00003 0.00001 0.00002 -0.00000 0.00003 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00000 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00006 -0.00009 0.00004 0.00004 0.00004 0.00006 0.00010 -0.00003 -0.00002 -0.00002 -0.00012 -0.00011 -0.00012 -0.00011 -0.00012 -0.00006 -0.00006 -0.00006 -0.00000 -0.00004 0.00006 0.00002 0.00004 -0.00000 -0.00008 -0.00009 -0.00007 -0.00008 0.00010 0.00007 0.00009 0.00005 0.00000 0.00002 -0.00002 0.00002 0.00004 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00004 0.00003 -0.00001 0.00001 -0.00005 0.00001 0.00003 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 0.00004 -0.00003 0.00001 0.00002 -0.00000 0.00003 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00000 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00006 -0.00009 0.00004 0.00004 0.00004 0.00006 0.00010 -0.00003 -0.00002 -0.00002 -0.00012 -0.00011 -0.00012 -0.00011 -0.00012 -0.00006 -0.00006 -0.00006 -0.00000 -0.00004 0.00006 0.00002 0.00004 -0.00000 -0.00008 -0.00009 -0.00007 -0.00008 0.00010 0.00007 0.00009 0.00005 0.00000 0.00002 -0.00002 0.00002 0.00004 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 3.35089 3.46905 3.34272 3.47862 2.77655 2.53371 2.78727 2.52719 2.31037 2.29699 2.59123 2.78168 2.82285 2.85860 2.06320 2.06219 2.06331 2.06279 2.86640 2.87295 2.06282 2.86488 2.87248 2.06257 2.06589 2.06520 2.06685 2.06675 2.06663 2.06327 2.06587 2.06485 2.06680 2.06281 2.06560 2.06663 1.67021 1.67496 2.07205 2.07170 2.11277 2.12225 2.04673 1.98941 2.13818 2.15547 1.86894 1.86997 1.90482 1.95177 1.95461 1.91088 1.88309 1.86587 1.90235 1.94853 1.95177 1.90954 1.83877 1.90273 1.87637 1.98356 1.92817 1.92900 1.83810 1.90884 1.86734 1.98482 1.93038 1.92854 2.15603 1.95873 2.16776 2.16484 1.95914 2.15917 1.91292 1.93382 1.93200 1.89234 1.89344 1.89841 1.92565 1.91282 1.93879 1.89529 1.90026 1.89015 1.91143 1.93461 1.93221 1.89266 1.89317 1.89884 1.94082 1.93068 1.90767 1.90160 1.88919 1.89280 0.25494 -2.87016 -0.65654 -2.75307 1.46262 0.13876 -3.01951 -0.59153 -2.68963 1.53125 2.74288 -1.40541 0.68619 -0.09106 3.08822 2.75233 -1.39152 0.69771 -0.07120 3.06235 -3.09272 0.06694 0.10795 -3.01557 2.87339 -0.23021 -0.32481 2.85477 -0.89658 2.23701 2.30195 -0.84765 0.82405 2.86933 -1.26780 2.86748 -1.37043 0.77563 -1.26342 0.78186 2.92791 -3.12151 -1.03387 1.07381 1.07975 -3.11579 -1.00811 -1.10007 0.98757 3.09525 -1.04551 -3.13165 1.06356 0.99956 -1.08658 3.10863 -3.10425 1.09280 -0.99518 -3.12047 -1.03289 1.07600 1.07302 -3.12259 -1.01369 -1.10892 0.97866 3.08756 1.02800 -1.08752 3.11273 3.07711 0.96159 -1.12135 -1.02316 -3.13868 1.06157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000934 0.000220 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.791493e-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 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 7 7 7 9 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 8 9 8 10 11 13 12 14 13 14 8 13 14 10 19 20 21 22 15 16 23 17 18 24 25 26 27 28 29 30 31 32 33 34 35 36 1.7732 1.8358 1.7689 1.8408 1.4693 1.3408 1.475 1.3374 1.2226 1.2155 1.3712 1.472 1.4938 1.5127 1.0918 1.0913 1.0919 1.0916 1.5168 1.5203 1.0916 1.516 1.52 1.0915 1.0932 1.0929 1.0937 1.0937 1.0936 1.0918 1.0932 1.0927 1.0937 1.0916 1.0931 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 A64 8 8 11 12 8 8 13 1 1 2 1 1 1 10 10 19 2 2 2 9 9 21 3 3 3 15 15 16 4 4 4 17 17 18 3 3 5 4 4 6 11 11 11 25 25 26 11 11 11 28 28 29 12 12 12 31 31 32 12 12 12 34 34 35 1 2 3 4 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 10 13 14 13 14 14 2 7 7 10 19 20 19 20 20 9 21 22 21 22 22 15 16 23 16 23 23 17 18 24 18 24 24 5 7 7 6 7 7 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 95.6962 95.9681 118.7182 118.6977 121.0546 121.5952 117.2681 113.985 122.5073 123.5005 107.0817 107.1403 109.1376 111.8288 111.9912 109.4858 107.893 106.9054 108.9955 111.6436 111.8286 109.4098 105.3539 109.0199 107.508 113.6489 110.4758 110.523 105.3153 109.3687 106.9906 113.7216 110.6025 110.4972 123.531 112.2263 124.2047 124.0356 112.2501 123.7127 109.6024 110.7999 110.6955 108.4229 108.4859 108.7706 110.3311 109.5957 111.0849 108.5926 108.8772 108.2978 109.5175 110.8451 110.7068 108.4411 108.4708 108.7954 111.2011 110.6199 109.3006 108.9538 108.2425 108.4496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 9 9 8 8 8 10 10 8 8 8 13 13 13 11 11 14 14 14 12 12 13 13 14 14 8 8 14 14 8 8 13 13 1 1 1 19 19 19 20 20 20 3 3 3 16 16 16 23 23 23 3 3 3 15 15 15 23 23 23 4 4 4 18 18 18 24 24 24 4 4 4 17 17 17 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 8 8 9 9 9 8 8 10 10 10 11 11 11 13 13 12 12 12 14 14 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 7 10 19 20 1 7 9 21 22 15 16 23 5 7 17 18 24 6 7 1 2 1 2 3 5 3 5 4 6 4 6 2 21 22 2 21 22 2 21 22 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 34 35 36 34 35 36 34 35 14.61 -164.4426 -37.6193 -157.7415 83.8 7.9472 -173.0109 -33.8906 -154.1031 87.7354 157.1619 -80.5178 39.3224 -5.2116 176.9486 157.7003 -79.7248 39.9793 -4.0797 175.462 -177.2033 3.8347 6.1825 -172.7795 164.638 -13.1847 -18.6063 163.571 -51.3762 128.1673 131.8868 -48.5697 47.2146 164.3994 -72.6383 164.2933 -78.5218 44.4404 -72.3878 44.797 167.7592 -178.8487 -59.2357 61.5255 61.8645 -178.5225 -57.7614 -63.0289 56.5841 177.3453 -59.9036 -179.4304 60.9374 57.2708 -62.256 178.1118 -177.8612 62.612 -57.0201 -178.7891 -59.1795 61.6508 61.4799 -178.9104 -58.0802 -63.5356 56.074 176.9043 58.901 -62.3097 178.347 176.3067 55.096 -64.2473 -58.6216 -179.8322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 538 A 520 A 520 820 538 77 77 1691.2865451978 36 36 36 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 -0.0363199472 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.970395 0.000000 5.077375 4.432051 0.000000 2.898600 4.645326 3.674738 0.000000 4.653665 2.767026 2.259075 4.646349 0.000000 4.105414 5.039486 2.846961 2.255137 4.126851 0.000000 2.763679 2.772492 2.336148 2.352181 2.384293 2.392555 0.000000 1.773211 1.768879 3.598553 2.912398 2.882178 3.489944 1.371227 0.000000 1.835754 2.718085 6.269090 4.711155 5.196725 5.640057 3.999070 2.675901 0.000000 2.699928 1.840828 6.032206 5.226025 4.590321 6.113775 4.024678 2.682295 1.512695 0.000000 6.464727 5.369368 1.469273 5.116758 2.737401 4.097666 3.715147 4.876247 7.508754 7.101771 0.000000 3.957086 6.068509 4.728001 1.474957 6.002073 2.742160 3.737654 4.311525 5.781525 6.505330 6.085736 0.000000 4.135369 3.115583 1.340785 3.544001 1.222593 3.010823 1.471994 2.475778 5.091511 4.771242 2.418600 4.843605 0.000000 3.118319 4.161282 2.697083 1.337358 3.667044 1.215501 1.493774 2.501579 4.735423 5.129021 4.139676 2.420416 2.532377 0.000000 7.338577 6.591279 2.374817 5.488219 4.124831 4.637438 4.666969 5.907065 8.579323 8.224037 1.516836 6.214297 3.608088 4.746500 0.000000 7.069255 5.915150 2.434343 5.878100 3.245425 4.329665 4.355623 5.489982 8.001547 7.696462 1.520304 6.748612 3.114232 4.698325 2.542080 0.000000 4.577762 6.768094 5.605771 2.378041 6.881630 4.133232 4.690072 5.106912 6.357472 6.999279 6.911913 1.516031 5.757521 3.609193 6.841623 7.794555 0.000000 3.916453 6.411345 5.718393 2.444003 6.706253 3.233474 4.368504 4.678682 5.582946 6.607727 7.105106 1.520048 5.630655 3.115028 7.412992 7.544235 2.542246 0.000000 2.396535 3.699427 7.201619 5.247056 6.225765 6.427861 4.908632 3.613097 1.091796 2.169901 8.480291 6.165389 6.073035 5.494937 9.479017 9.033743 6.557351 5.861673 0.000000 2.423708 3.033926 6.505306 5.155955 5.345784 5.695177 4.277969 3.065587 1.091263 2.171496 7.699098 6.161204 5.304568 4.974264 8.866499 7.986946 6.932204 5.779971 1.782620 0.000000 3.683065 2.397861 6.806595 6.267006 5.116809 6.985854 4.906046 3.602671 2.167662 1.091856 7.764314 7.542030 5.496420 6.073788 8.975249 8.250691 8.077802 7.567271 2.652657 2.449003 0.000000 3.014239 2.426581 6.291876 5.330018 4.994825 6.537733 4.382254 3.111518 2.169734 1.091579 7.359322 6.596891 5.119055 5.442731 8.352400 8.138290 6.858691 6.843154 2.447652 3.077444 1.782091 0.000000 6.613529 5.080456 2.077344 5.626174 2.438470 4.883612 3.976163 4.926960 7.462508 6.842886 1.091600 6.744519 2.556450 4.715889 2.156572 2.160219 7.471969 7.778262 8.435995 7.702331 7.425251 7.042175 0.000000 4.800340 6.587725 4.459381 2.075487 6.061766 2.451179 3.998923 4.849936 6.613416 7.257589 5.685805 1.091465 4.851202 2.554133 5.654962 6.262877 2.157350 2.159568 7.096290 6.916783 8.275352 7.399561 6.472484 0.000000 8.358873 7.389014 3.339252 6.580633 4.794578 5.648155 5.658860 6.861931 9.521233 9.079350 2.146759 7.291301 4.482232 5.811260 1.093223 2.804400 7.898381 8.482103 10.444298 9.783927 9.769678 9.209657 2.506667 6.694460 0.000000 7.163140 6.514106 2.613914 5.267683 4.307133 4.881915 4.657974 5.813997 8.442506 8.033369 2.161580 6.014389 3.742176 4.759857 1.092856 3.485929 6.416338 7.338709 9.271310 8.859318 8.837317 8.020830 2.483566 5.550095 1.773305 0.000000 7.415577 7.052137 2.631931 5.271208 4.692840 4.217084 4.802749 6.133542 8.796245 8.623619 2.160933 5.766582 3.967377 4.548307 1.093731 2.789671 6.459287 6.927908 9.673637 9.038935 9.426124 8.796652 3.066793 5.057226 1.774717 1.777588 0.000000 7.147775 6.416523 2.685662 5.684157 3.929707 3.871666 4.497678 5.728788 8.227610 8.116662 2.159366 6.349226 3.517431 4.498938 2.781237 1.093678 7.477782 7.072671 9.233962 8.166752 8.730535 8.593102 3.066648 5.740159 3.144818 3.777398 2.581583 0.000000 8.114584 6.769115 3.383866 6.920838 4.033495 5.392105 5.395814 6.492787 8.984450 8.585310 2.150006 7.768594 4.080618 5.771778 2.808363 1.093610 8.765057 8.602855 10.026367 8.965254 9.082433 9.006510 2.507876 7.234812 2.627864 3.804851 3.159521 1.776178 0.000000 6.686530 5.302262 2.704404 5.935102 2.752959 4.371077 4.113562 5.073140 7.417843 7.092948 2.167426 6.917982 2.894214 4.674485 3.486544 1.091833 8.047631 7.557077 8.483508 7.303245 7.547198 7.640165 2.493944 6.559329 3.803471 4.311685 3.783368 1.777898 1.771393 0.000000 5.509490 7.819611 6.478426 3.342626 7.881864 4.804395 5.682113 6.132083 7.269147 8.006351 7.733614 2.144964 6.727771 4.483191 7.546281 8.551585 1.093209 2.800523 7.403114 7.795329 9.075329 7.877181 8.366732 2.509774 8.574575 7.147429 7.048563 8.133211 9.501990 8.857585 0.000000 4.999283 6.801675 5.251183 2.615788 6.660354 4.323915 4.688721 5.232065 6.763349 7.187087 6.449010 2.161299 5.547320 3.745751 6.216580 7.478611 1.092673 3.486117 7.029490 7.412460 8.277518 6.955446 6.962376 2.482165 7.238189 5.668564 5.895317 7.234083 8.383192 7.835659 1.773349 0.000000 4.116134 6.504934 6.084075 2.634956 7.045953 4.693368 4.817822 4.937246 5.780529 6.463563 7.449459 2.160346 6.015624 3.966525 7.514086 8.374148 1.093704 2.792707 5.831598 6.443979 7.532974 6.237439 7.894985 3.067137 8.582782 7.037583 7.247341 8.151124 9.370393 8.523462 1.774516 1.777695 0.000000 3.889355 6.150850 5.446179 2.699658 6.328405 2.731194 4.103832 4.466584 5.437120 6.485089 6.792341 2.168466 5.304150 2.882542 7.246576 7.029412 3.486461 1.091591 5.849743 5.441909 7.370602 6.886964 7.501075 2.504728 8.287820 7.326000 6.747677 6.512444 8.094375 6.952395 3.807311 4.311974 3.777662 0.000000 3.388995 6.169138 6.222293 2.718784 6.912885 3.938413 4.538908 4.526587 4.937298 6.068658 7.664284 2.162315 5.930509 3.547290 8.071828 8.171840 2.769954 1.093068 5.052962 5.199837 7.012580 6.254608 8.224712 3.068366 9.157429 7.924274 7.696680 7.805829 9.249996 8.091834 3.116876 3.772825 2.573121 1.778053 0.000000 4.969524 7.504859 6.558630 3.390118 7.710915 4.004321 5.402545 5.769648 6.595764 7.667874 7.888145 2.146026 6.601323 4.069272 8.058482 8.287327 2.820273 1.093612 6.796855 6.768286 8.621259 7.879598 8.629692 2.491202 9.104829 7.990427 7.464497 7.716978 9.317212 8.372442 2.636995 3.810244 3.185338 1.770581 1.774092 0.000000 C12H18O4S2 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 0 0 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6099,-.2765,-.0697;1.0356,-2.7795,.2127;-2.4543,-.0476,.2153;.6889,1.8504,.3637;-1.6502,-2.148,.0032;-.7829,1.6585,-1.3342;-.1535,-.2952,-.105;1.0033,-1.023,.007;3.5259,-1.8435,-.3443;2.8504,-2.9059,.4943;-3.8395,-.5309,.2951;.8962,3.2863,.0978;-1.471,-.9388,.0242;-.1328,1.1614,-.4355;-4.5954,.5405,1.0576;-4.3651,-.7632,-1.1124;1.3693,3.8729,1.4132;1.8927,3.4499,-1.0383;4.5573,-1.6727,-.0294;3.5057,-2.0882,-1.4076;3.1498,-3.9106,.1892;3.0549,-2.7739,1.5584;-3.8292,-1.4655,.8589;-.0735,3.7022,-.1816;-5.6396,.2391,1.1757;-4.1639,.6874,2.0509;-4.5678,1.4914,.5178;-4.3385,.1673,-1.6864;-5.3998,-1.1138,-1.0644;-3.7717,-1.517,-1.6338;1.5247,4.9489,1.2984;.6276,3.7127,2.1995;2.3143,3.4173,1.7222;1.5401,2.9577,-1.9466;2.8638,3.0313,-.7618;2.0232,4.514,-1.2542; 0.3740597 0.2820556 0.1764536 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= 520 RedAO= T EigKep= 1.45D-06 NBF= 520 NBsUse= 519 1.00D-06 EigRej= 4.52D-07 NBFU= 519 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= 537 537 537 537 537 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1565.75150856903 -1565.75150857 1 1.561410326120e+03 -7.074538732526e+03 2.256125440981e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246134948 LenY= 4245844966 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 780000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.40D-14 1.00D-09 XBig12= 2.56D+02 1.01D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.40D-14 1.00D-09 XBig12= 5.27D+01 1.10D+00. 108 vectors produced by pass 2 Test12= 3.40D-14 1.00D-09 XBig12= 6.44D-01 1.17D-01. 108 vectors produced by pass 3 Test12= 3.40D-14 1.00D-09 XBig12= 3.57D-03 6.90D-03. 108 vectors produced by pass 4 Test12= 3.40D-14 1.00D-09 XBig12= 9.27D-06 2.87D-04. 84 vectors produced by pass 5 Test12= 3.40D-14 1.00D-09 XBig12= 1.76D-08 9.98D-06. 35 vectors produced by pass 6 Test12= 3.40D-14 1.00D-09 XBig12= 2.63D-11 5.61D-07. 3 vectors produced by pass 7 Test12= 3.40D-14 1.00D-09 XBig12= 4.24D-14 2.30D-08. 1 vectors produced by pass 8 Test12= 3.40D-14 1.00D-09 XBig12= 4.73D-17 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 663 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.947 -26.119 290.873 8.184 -6.694 200.159 347.601 -21.141 324.831 13.182 -10.126 227.187 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT55078.900S 2022-12-14T22:30:06.000 -88.87659 -88.87629 -19.17271 -19.16545 -19.12043 -19.11557 -10.31752 -10.31219 -10.26845 -10.23336 -10.23058 -10.21513 -10.21267 -10.20248 -10.15907 -10.15817 -10.15715 -10.15553 -7.96220 -7.96193 -5.92600 -5.92564 -5.92202 -5.92166 -5.91637 -5.91633 -1.11700 -1.10766 -1.02934 -1.02323 -0.88643 -0.82379 -0.79783 -0.78778 -0.76162 -0.72556 -0.69385 -0.69129 -0.65586 -0.63475 -0.61126 -0.57205 -0.56101 -0.55170 -0.53713 -0.49329 -0.49175 -0.48763 -0.48143 -0.46899 -0.46608 -0.45170 -0.44505 -0.43105 -0.41813 -0.41390 -0.40482 -0.39953 -0.39749 -0.39657 -0.38817 -0.38682 -0.37914 -0.36849 -0.36191 -0.36127 -0.35896 -0.35242 -0.33908 -0.33587 -0.32704 -0.31168 -0.30853 -0.29679 -0.28245 -0.25670 -0.23684 -0.06437 -0.01807 -0.01251 0.00511 0.01627 0.01801 0.02098 0.02359 0.02819 0.03591 0.03845 0.03940 0.04378 0.04629 0.05275 0.05855 0.05986 0.06235 0.06491 0.06712 0.07269 0.07618 0.07755 0.08005 0.08470 0.08885 0.09251 0.09444 0.09813 0.10058 0.10298 0.10727 0.11355 0.11423 0.11971 0.12128 0.12356 0.12690 0.12980 0.13159 0.13278 0.13583 0.13768 0.14744 0.15443 0.15532 0.15843 0.16079 0.16542 0.16968 0.17588 0.17744 0.18502 0.18706 0.18963 0.19446 0.19715 0.20320 0.20431 0.20987 0.21267 0.21897 0.22411 0.22748 0.23057 0.23088 0.23255 0.23337 0.23858 0.24035 0.24443 0.24700 0.25621 0.26194 0.26482 0.26632 0.27342 0.27503 0.27710 0.28127 0.28600 0.28994 0.29210 0.29411 0.29833 0.30304 0.30511 0.30935 0.31585 0.31786 0.32273 0.32769 0.33536 0.33937 0.34638 0.34921 0.35323 0.36225 0.36410 0.36504 0.37045 0.37892 0.38254 0.38411 0.39826 0.40127 0.40529 0.41316 0.42005 0.42286 0.42327 0.43233 0.43521 0.44912 0.45783 0.46191 0.46522 0.46998 0.48328 0.49166 0.50008 0.50229 0.51530 0.52871 0.53110 0.54043 0.54767 0.55419 0.56534 0.56790 0.56873 0.57585 0.58373 0.58580 0.59790 0.60582 0.62828 0.63049 0.64138 0.64724 0.64784 0.65640 0.65811 0.66462 0.66870 0.67090 0.67927 0.68600 0.68926 0.69088 0.69504 0.69974 0.70599 0.71038 0.71864 0.72209 0.72364 0.73469 0.73944 0.74479 0.74776 0.74891 0.76413 0.77442 0.78456 0.78506 0.79174 0.79532 0.80177 0.81100 0.82985 0.84737 0.85841 0.86635 0.87718 0.87729 0.89331 0.91079 0.91689 0.93367 0.93830 0.95592 0.96332 0.97040 0.98522 0.99635 1.00404 1.02467 1.03573 1.04216 1.06138 1.06941 1.07870 1.09727 1.10948 1.11781 1.12783 1.13145 1.14813 1.16155 1.16573 1.17786 1.18839 1.20335 1.21740 1.22636 1.24244 1.24884 1.27247 1.28311 1.29311 1.30921 1.32778 1.33194 1.34155 1.35171 1.36778 1.38773 1.39554 1.43019 1.43484 1.44542 1.45321 1.46726 1.46875 1.47480 1.48038 1.49028 1.49347 1.50159 1.51359 1.53302 1.55057 1.55619 1.55751 1.56101 1.56275 1.57897 1.58038 1.58250 1.58806 1.58917 1.59542 1.60179 1.60519 1.62267 1.62759 1.63480 1.65069 1.65910 1.66721 1.68290 1.68861 1.69020 1.69491 1.70102 1.70380 1.71515 1.72982 1.74621 1.75102 1.76572 1.78333 1.78593 1.79435 1.79980 1.80922 1.81381 1.82634 1.83635 1.84222 1.85773 1.87083 1.88561 1.89680 1.92038 1.93380 1.94592 1.95123 1.96372 1.96987 1.98500 2.00180 2.01821 2.02452 2.03674 2.04609 2.06743 2.07674 2.07777 2.08794 2.12214 2.13155 2.14076 2.15390 2.15834 2.16853 2.17336 2.18862 2.23160 2.25900 2.27970 2.28447 2.29518 2.31313 2.33991 2.37017 2.37555 2.38032 2.38528 2.42892 2.47165 2.48527 2.48709 2.50613 2.50736 2.51302 2.52545 2.53133 2.53260 2.53407 2.53482 2.53707 2.56930 2.58308 2.58581 2.59071 2.60557 2.61088 2.63277 2.64557 2.65749 2.66986 2.67578 2.68329 2.68497 2.71047 2.71362 2.72065 2.72626 2.74854 2.76017 2.77799 2.79335 2.81346 2.81992 2.83026 2.86788 2.86943 2.87956 2.90188 2.91590 2.92208 2.95816 2.96041 2.97066 2.97949 3.01122 3.02818 3.03965 3.05984 3.08964 3.10533 3.11690 3.15815 3.17291 3.17690 3.18769 3.23278 3.25345 3.26122 3.28415 3.29705 3.31632 3.36692 3.37750 3.41762 3.42048 3.45209 3.60345 3.61093 3.66979 3.68594 3.75585 3.79160 3.79302 3.80224 3.80368 3.80560 3.84537 3.84561 3.85735 3.85965 3.98890 4.00062 4.09314 4.09826 4.11840 4.13002 4.17790 4.19349 4.26513 4.32460 4.35057 5.05749 5.08002 5.10221 5.13524 5.24427 5.25488 5.35625 5.39413 5.60713 5.68045 5.89051 5.90457 7.94130 8.02924 17.31143 17.31926 17.43635 17.47144 17.51552 17.52589 23.52846 23.81482 23.81933 23.83384 23.83695 23.85497 23.88916 23.97389 23.97956 23.98726 23.99071 24.06844 49.90970 49.91815 50.01004 50.03099 189.10981 189.21573 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 34 35 36 S S O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.342983 -0.232420 0.061732 0.127144 -0.282151 -0.313073 1.111611 0.856614 -0.260722 -0.422195 -0.129857 -0.042056 -0.620441 -0.942375 -0.549287 -0.312394 -0.585739 -0.392549 0.223453 0.234961 0.225825 0.238855 0.183007 0.189719 0.165084 0.161260 0.164973 0.163464 0.162626 0.164445 0.165365 0.164928 0.162840 0.175036 0.162507 0.162793 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S O O O O C C C C C C C C C C C C -0.342983 -0.232420 0.061732 0.127144 -0.282151 -0.313073 1.111611 0.856614 0.197692 0.042486 0.053150 0.147664 -0.620441 -0.942375 -0.057971 0.178140 -0.092605 0.107787 0.00000 2.12518220e+00 1.13216576e-01 7.78938799e-01 3.27947494e+02 -2.61194091e+01 2.90872948e+02 8.18426114e+00 -6.69370589e+00 2.00158898e+02 -10.6940 -4.4282 -0.0013 0.0020 0.0024 10.9123 17.7657 32.3455 49.1059 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 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2623 32.2419 49.0065 57.5723 62.7003 78.6171 87.8752 114.0968 120.4466 132.8959 170.3951 217.7470 222.1890 225.0002 229.8902 250.1918 257.0391 265.0518 276.5760 288.4442 332.0744 363.4271 408.9158 420.9301 431.5727 443.2012 456.9866 479.7469 490.0171 495.3376 562.4820 660.0178 672.4396 680.6978 734.9577 785.0414 797.1302 835.5675 852.0299 872.8147 893.3486 900.3899 918.2673 945.6830 949.0072 949.8003 959.8290 961.2554 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Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H18O4S2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 0 0 272.2559999999998 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oldchk=/home/apulgar/almacen/pesticidas/F2-F4/isoprothiolane/gaussian/octanol/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction isoprothiolane CONF6 octanol 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 34 35 36 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 538 A 520 A 520 820 538 77 77 1691.2865451978 36 36 36 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 -0.0363199472 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.970395 0.000000 5.077375 4.432051 0.000000 2.898600 4.645326 3.674738 0.000000 4.653665 2.767026 2.259075 4.646349 0.000000 4.105414 5.039486 2.846961 2.255137 4.126851 0.000000 2.763679 2.772492 2.336148 2.352181 2.384293 2.392555 0.000000 1.773211 1.768879 3.598553 2.912398 2.882178 3.489944 1.371227 0.000000 1.835754 2.718085 6.269090 4.711155 5.196725 5.640057 3.999070 2.675901 0.000000 2.699928 1.840828 6.032206 5.226025 4.590321 6.113775 4.024678 2.682295 1.512695 0.000000 6.464727 5.369368 1.469273 5.116758 2.737401 4.097666 3.715147 4.876247 7.508754 7.101771 0.000000 3.957086 6.068509 4.728001 1.474957 6.002073 2.742160 3.737654 4.311525 5.781525 6.505330 6.085736 0.000000 4.135369 3.115583 1.340785 3.544001 1.222593 3.010823 1.471994 2.475778 5.091511 4.771242 2.418600 4.843605 0.000000 3.118319 4.161282 2.697083 1.337358 3.667044 1.215501 1.493774 2.501579 4.735423 5.129021 4.139676 2.420416 2.532377 0.000000 7.338577 6.591279 2.374817 5.488219 4.124831 4.637438 4.666969 5.907065 8.579323 8.224037 1.516836 6.214297 3.608088 4.746500 0.000000 7.069255 5.915150 2.434343 5.878100 3.245425 4.329665 4.355623 5.489982 8.001547 7.696462 1.520304 6.748612 3.114232 4.698325 2.542080 0.000000 4.577762 6.768094 5.605771 2.378041 6.881630 4.133232 4.690072 5.106912 6.357472 6.999279 6.911913 1.516031 5.757521 3.609193 6.841623 7.794555 0.000000 3.916453 6.411345 5.718393 2.444003 6.706253 3.233474 4.368504 4.678682 5.582946 6.607727 7.105106 1.520048 5.630655 3.115028 7.412992 7.544235 2.542246 0.000000 2.396535 3.699427 7.201619 5.247056 6.225765 6.427861 4.908632 3.613097 1.091796 2.169901 8.480291 6.165389 6.073035 5.494937 9.479017 9.033743 6.557351 5.861673 0.000000 2.423708 3.033926 6.505306 5.155955 5.345784 5.695177 4.277969 3.065587 1.091263 2.171496 7.699098 6.161204 5.304568 4.974264 8.866499 7.986946 6.932204 5.779971 1.782620 0.000000 3.683065 2.397861 6.806595 6.267006 5.116809 6.985854 4.906046 3.602671 2.167662 1.091856 7.764314 7.542030 5.496420 6.073788 8.975249 8.250691 8.077802 7.567271 2.652657 2.449003 0.000000 3.014239 2.426581 6.291876 5.330018 4.994825 6.537733 4.382254 3.111518 2.169734 1.091579 7.359322 6.596891 5.119055 5.442731 8.352400 8.138290 6.858691 6.843154 2.447652 3.077444 1.782091 0.000000 6.613529 5.080456 2.077344 5.626174 2.438470 4.883612 3.976163 4.926960 7.462508 6.842886 1.091600 6.744519 2.556450 4.715889 2.156572 2.160219 7.471969 7.778262 8.435995 7.702331 7.425251 7.042175 0.000000 4.800340 6.587725 4.459381 2.075487 6.061766 2.451179 3.998923 4.849936 6.613416 7.257589 5.685805 1.091465 4.851202 2.554133 5.654962 6.262877 2.157350 2.159568 7.096290 6.916783 8.275352 7.399561 6.472484 0.000000 8.358873 7.389014 3.339252 6.580633 4.794578 5.648155 5.658860 6.861931 9.521233 9.079350 2.146759 7.291301 4.482232 5.811260 1.093223 2.804400 7.898381 8.482103 10.444298 9.783927 9.769678 9.209657 2.506667 6.694460 0.000000 7.163140 6.514106 2.613914 5.267683 4.307133 4.881915 4.657974 5.813997 8.442506 8.033369 2.161580 6.014389 3.742176 4.759857 1.092856 3.485929 6.416338 7.338709 9.271310 8.859318 8.837317 8.020830 2.483566 5.550095 1.773305 0.000000 7.415577 7.052137 2.631931 5.271208 4.692840 4.217084 4.802749 6.133542 8.796245 8.623619 2.160933 5.766582 3.967377 4.548307 1.093731 2.789671 6.459287 6.927908 9.673637 9.038935 9.426124 8.796652 3.066793 5.057226 1.774717 1.777588 0.000000 7.147775 6.416523 2.685662 5.684157 3.929707 3.871666 4.497678 5.728788 8.227610 8.116662 2.159366 6.349226 3.517431 4.498938 2.781237 1.093678 7.477782 7.072671 9.233962 8.166752 8.730535 8.593102 3.066648 5.740159 3.144818 3.777398 2.581583 0.000000 8.114584 6.769115 3.383866 6.920838 4.033495 5.392105 5.395814 6.492787 8.984450 8.585310 2.150006 7.768594 4.080618 5.771778 2.808363 1.093610 8.765057 8.602855 10.026367 8.965254 9.082433 9.006510 2.507876 7.234812 2.627864 3.804851 3.159521 1.776178 0.000000 6.686530 5.302262 2.704404 5.935102 2.752959 4.371077 4.113562 5.073140 7.417843 7.092948 2.167426 6.917982 2.894214 4.674485 3.486544 1.091833 8.047631 7.557077 8.483508 7.303245 7.547198 7.640165 2.493944 6.559329 3.803471 4.311685 3.783368 1.777898 1.771393 0.000000 5.509490 7.819611 6.478426 3.342626 7.881864 4.804395 5.682113 6.132083 7.269147 8.006351 7.733614 2.144964 6.727771 4.483191 7.546281 8.551585 1.093209 2.800523 7.403114 7.795329 9.075329 7.877181 8.366732 2.509774 8.574575 7.147429 7.048563 8.133211 9.501990 8.857585 0.000000 4.999283 6.801675 5.251183 2.615788 6.660354 4.323915 4.688721 5.232065 6.763349 7.187087 6.449010 2.161299 5.547320 3.745751 6.216580 7.478611 1.092673 3.486117 7.029490 7.412460 8.277518 6.955446 6.962376 2.482165 7.238189 5.668564 5.895317 7.234083 8.383192 7.835659 1.773349 0.000000 4.116134 6.504934 6.084075 2.634956 7.045953 4.693368 4.817822 4.937246 5.780529 6.463563 7.449459 2.160346 6.015624 3.966525 7.514086 8.374148 1.093704 2.792707 5.831598 6.443979 7.532974 6.237439 7.894985 3.067137 8.582782 7.037583 7.247341 8.151124 9.370393 8.523462 1.774516 1.777695 0.000000 3.889355 6.150850 5.446179 2.699658 6.328405 2.731194 4.103832 4.466584 5.437120 6.485089 6.792341 2.168466 5.304150 2.882542 7.246576 7.029412 3.486461 1.091591 5.849743 5.441909 7.370602 6.886964 7.501075 2.504728 8.287820 7.326000 6.747677 6.512444 8.094375 6.952395 3.807311 4.311974 3.777662 0.000000 3.388995 6.169138 6.222293 2.718784 6.912885 3.938413 4.538908 4.526587 4.937298 6.068658 7.664284 2.162315 5.930509 3.547290 8.071828 8.171840 2.769954 1.093068 5.052962 5.199837 7.012580 6.254608 8.224712 3.068366 9.157429 7.924274 7.696680 7.805829 9.249996 8.091834 3.116876 3.772825 2.573121 1.778053 0.000000 4.969524 7.504859 6.558630 3.390118 7.710915 4.004321 5.402545 5.769648 6.595764 7.667874 7.888145 2.146026 6.601323 4.069272 8.058482 8.287327 2.820273 1.093612 6.796855 6.768286 8.621259 7.879598 8.629692 2.491202 9.104829 7.990427 7.464497 7.716978 9.317212 8.372442 2.636995 3.810244 3.185338 1.770581 1.774092 0.000000 C12H18O4S2 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 0 0 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6099,-.2765,-.0697;1.0356,-2.7795,.2127;-2.4543,-.0476,.2153;.6889,1.8504,.3637;-1.6502,-2.148,.0032;-.7829,1.6585,-1.3342;-.1535,-.2952,-.105;1.0033,-1.023,.007;3.5259,-1.8435,-.3443;2.8504,-2.9059,.4943;-3.8395,-.5309,.2951;.8962,3.2863,.0978;-1.471,-.9388,.0242;-.1328,1.1614,-.4355;-4.5954,.5405,1.0576;-4.3651,-.7632,-1.1124;1.3693,3.8729,1.4132;1.8927,3.4499,-1.0383;4.5573,-1.6727,-.0294;3.5057,-2.0882,-1.4076;3.1498,-3.9106,.1892;3.0549,-2.7739,1.5584;-3.8292,-1.4655,.8589;-.0735,3.7022,-.1816;-5.6396,.2391,1.1757;-4.1639,.6874,2.0509;-4.5678,1.4914,.5178;-4.3385,.1673,-1.6864;-5.3998,-1.1138,-1.0644;-3.7717,-1.517,-1.6338;1.5247,4.9489,1.2984;.6276,3.7127,2.1995;2.3143,3.4173,1.7222;1.5401,2.9577,-1.9466;2.8638,3.0313,-.7618;2.0232,4.514,-1.2542; 0.3740597 0.2820556 0.1764536 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= 520 RedAO= T EigKep= 1.45D-06 NBF= 520 NBsUse= 519 1.00D-06 EigRej= 4.52D-07 NBFU= 519 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= 537 537 537 537 537 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1565.75150856904 -1565.75150857 1 1.561410326279e+03 -7.074538731830e+03 2.256125440126e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246134948 LenY= 4245844966 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. PT809.400S 2022-12-14T22:30:45.000 -88.87659 -88.87629 -19.17271 -19.16545 -19.12042 -19.11557 -10.31752 -10.31219 -10.26845 -10.23336 -10.23058 -10.21513 -10.21267 -10.20248 -10.15907 -10.15817 -10.15715 -10.15553 -7.96220 -7.96193 -5.92600 -5.92564 -5.92202 -5.92166 -5.91637 -5.91633 -1.11700 -1.10766 -1.02934 -1.02323 -0.88643 -0.82379 -0.79783 -0.78778 -0.76162 -0.72556 -0.69385 -0.69129 -0.65586 -0.63475 -0.61126 -0.57205 -0.56101 -0.55170 -0.53713 -0.49329 -0.49175 -0.48763 -0.48143 -0.46899 -0.46608 -0.45170 -0.44505 -0.43105 -0.41813 -0.41390 -0.40482 -0.39953 -0.39749 -0.39657 -0.38817 -0.38682 -0.37914 -0.36849 -0.36191 -0.36127 -0.35896 -0.35242 -0.33908 -0.33587 -0.32704 -0.31168 -0.30853 -0.29679 -0.28245 -0.25670 -0.23684 -0.06437 -0.01807 -0.01251 0.00511 0.01627 0.01801 0.02098 0.02359 0.02819 0.03591 0.03845 0.03940 0.04378 0.04629 0.05275 0.05855 0.05986 0.06235 0.06491 0.06712 0.07269 0.07618 0.07755 0.08005 0.08470 0.08885 0.09251 0.09444 0.09813 0.10058 0.10298 0.10727 0.11355 0.11423 0.11971 0.12128 0.12356 0.12690 0.12980 0.13159 0.13278 0.13583 0.13768 0.14744 0.15443 0.15532 0.15843 0.16079 0.16542 0.16968 0.17588 0.17744 0.18502 0.18706 0.18963 0.19446 0.19715 0.20320 0.20431 0.20987 0.21267 0.21897 0.22411 0.22748 0.23057 0.23088 0.23255 0.23337 0.23858 0.24035 0.24443 0.24700 0.25621 0.26194 0.26482 0.26632 0.27342 0.27503 0.27710 0.28127 0.28600 0.28994 0.29210 0.29411 0.29833 0.30304 0.30511 0.30935 0.31585 0.31786 0.32273 0.32769 0.33536 0.33937 0.34638 0.34921 0.35323 0.36225 0.36410 0.36504 0.37045 0.37892 0.38254 0.38411 0.39826 0.40127 0.40529 0.41316 0.42005 0.42286 0.42327 0.43233 0.43521 0.44912 0.45783 0.46191 0.46522 0.46998 0.48328 0.49166 0.50008 0.50229 0.51530 0.52871 0.53110 0.54043 0.54767 0.55419 0.56534 0.56790 0.56873 0.57585 0.58373 0.58580 0.59790 0.60582 0.62828 0.63049 0.64138 0.64724 0.64784 0.65640 0.65811 0.66462 0.66870 0.67090 0.67927 0.68600 0.68926 0.69088 0.69504 0.69974 0.70599 0.71038 0.71864 0.72209 0.72364 0.73469 0.73944 0.74479 0.74776 0.74891 0.76413 0.77442 0.78456 0.78506 0.79174 0.79532 0.80177 0.81100 0.82985 0.84737 0.85841 0.86635 0.87718 0.87729 0.89331 0.91079 0.91689 0.93367 0.93830 0.95592 0.96332 0.97040 0.98522 0.99635 1.00404 1.02467 1.03573 1.04216 1.06138 1.06941 1.07870 1.09727 1.10948 1.11781 1.12783 1.13145 1.14813 1.16155 1.16573 1.17786 1.18839 1.20335 1.21740 1.22636 1.24244 1.24884 1.27247 1.28311 1.29311 1.30921 1.32778 1.33194 1.34155 1.35171 1.36778 1.38773 1.39554 1.43019 1.43484 1.44542 1.45321 1.46726 1.46875 1.47480 1.48038 1.49028 1.49347 1.50159 1.51359 1.53302 1.55057 1.55619 1.55751 1.56101 1.56275 1.57897 1.58038 1.58250 1.58806 1.58917 1.59542 1.60179 1.60519 1.62267 1.62759 1.63480 1.65069 1.65910 1.66721 1.68290 1.68861 1.69020 1.69491 1.70102 1.70380 1.71515 1.72982 1.74621 1.75102 1.76572 1.78333 1.78593 1.79435 1.79980 1.80922 1.81381 1.82634 1.83635 1.84222 1.85773 1.87083 1.88561 1.89680 1.92038 1.93380 1.94592 1.95123 1.96372 1.96987 1.98500 2.00180 2.01821 2.02452 2.03674 2.04609 2.06743 2.07674 2.07777 2.08794 2.12214 2.13155 2.14076 2.15390 2.15834 2.16853 2.17336 2.18862 2.23160 2.25900 2.27970 2.28447 2.29518 2.31313 2.33991 2.37017 2.37555 2.38032 2.38528 2.42892 2.47165 2.48527 2.48709 2.50613 2.50736 2.51302 2.52545 2.53133 2.53260 2.53407 2.53482 2.53707 2.56930 2.58308 2.58581 2.59071 2.60557 2.61088 2.63277 2.64557 2.65749 2.66986 2.67578 2.68329 2.68497 2.71047 2.71362 2.72065 2.72626 2.74854 2.76017 2.77799 2.79335 2.81346 2.81992 2.83026 2.86788 2.86943 2.87956 2.90188 2.91590 2.92208 2.95816 2.96041 2.97066 2.97949 3.01122 3.02818 3.03965 3.05984 3.08964 3.10533 3.11690 3.15815 3.17291 3.17690 3.18769 3.23278 3.25345 3.26122 3.28415 3.29705 3.31632 3.36692 3.37750 3.41762 3.42048 3.45209 3.60345 3.61093 3.66979 3.68594 3.75585 3.79160 3.79302 3.80224 3.80368 3.80560 3.84537 3.84561 3.85735 3.85965 3.98890 4.00062 4.09314 4.09826 4.11840 4.13002 4.17790 4.19349 4.26513 4.32460 4.35057 5.05749 5.08002 5.10221 5.13524 5.24427 5.25488 5.35625 5.39413 5.60713 5.68045 5.89051 5.90457 7.94130 8.02924 17.31143 17.31926 17.43635 17.47144 17.51552 17.52589 23.52846 23.81482 23.81933 23.83384 23.83695 23.85497 23.88916 23.97389 23.97956 23.98726 23.99071 24.06844 49.90970 49.91815 50.01004 50.03099 189.10981 189.21573 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 34 35 36 S S O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.342983 -0.232420 0.061732 0.127144 -0.282151 -0.313073 1.111611 0.856615 -0.260722 -0.422195 -0.129857 -0.042056 -0.620441 -0.942375 -0.549287 -0.312394 -0.585739 -0.392549 0.223453 0.234961 0.225825 0.238855 0.183007 0.189719 0.165084 0.161260 0.164973 0.163464 0.162626 0.164445 0.165365 0.164928 0.162840 0.175036 0.162507 0.162793 -0.00000 5.4017 0.2878 1.9799 5.7603 -90.5675 -112.3438 -126.4651 -10.7200 -4.0795 2.8628 19.2246 -2.5516 -16.6730 -10.7200 -4.0795 2.8628 -3.1186 49.7757 6.8830 70.4635 -50.0394 6.4290 0.7050 -6.4861 10.7131 -6.3264 -3935.3244 -3067.8639 -555.4561 -123.6408 -27.7945 -90.7128 -1.9993 -11.9459 6.0619 -1204.9192 -854.6196 -661.0279 -5.1193 0.6514 -2.7167 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 APULGAR 2022-12-14T00:00:00.000 0 Wavefunction isoprothiolaneCONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1565.7515086 RMSD=3.567e-09 Dipole=-1.463834,-1.5841985,0.6953199 Quadrupole=12.9202861,-1.3866346,-11.5336514,8.4731948,5.8253967,1.1636577 PG=C01 [X(C12H18O4S2)] 0 -2.0289484832 -1.6873543686 -0.3125775065 0 -2.760694774 1.1893601129 -0.2016355795 0 1.6074797281 1.8177612524 0.2073151673 0 0.7795384574 -1.7572412844 0.401142565 0 -0.431646704 2.6829341578 -0.2363742594 0 1.8250988915 -0.6222277242 -1.2433002841 0 -0.1288867375 0.3179455796 -0.232195465 0 -1.4604601329 -0.0093671452 -0.2387041505 0 -3.757366974 -1.2740651592 -0.7727466901 0 -4.1329960692 -0.0226219967 -0.0104874494 0 2.2110643276 3.1541398286 0.299731446 0 1.6903981751 -2.9091760239 0.2637373739 0 0.308290874 1.7180871878 -0.1087177762 0 0.9320989712 -0.7159179877 -0.4240224063 0 3.4263043035 2.9851590767 1.1915987777 0 2.5452802106 3.6447117014 -1.099898311 0 1.6550819287 -3.610109394 1.6075358069 0 1.2296092747 -3.7810330615 -0.8930187474 0 -4.3786669209 -2.1252128203 -0.4871739789 0 -3.8148021852 -1.127510413 -1.85259712 0 -5.029612314 0.4455015875 -0.4216930678 0 -4.2836272809 -0.2241964935 1.0516910849 0 1.4796844492 3.812887853 0.7716700094 0 2.6856908259 -2.5070134542 0.0663730646 0 3.9206537113 3.9510849484 1.32479555 0 3.1363219873 2.6070587925 2.1751052805 0 4.1408011831 2.2887883151 0.7434816759 0 3.2492478843 2.9618463601 -1.5838983698 0 3.0047902571 4.6353706695 -1.0413434775 0 1.6462872672 3.7196473151 -1.7149553531 0 2.3293484741 -4.4704063045 1.5885665578 0 1.9762895393 -2.9367386831 2.4058666687 0 0.6454806061 -3.9660166669 1.8316435483 0 1.2094640338 -3.2180891979 -1.8280365763 0 0.2316720884 -4.1825010502 -0.6987418134 0 1.9224123368 -4.6187136828 -1.0126155099 Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H18O4S2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 0 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0289,-1.6874,-.3126;-2.7607,1.1894,-.2016;1.6075,1.8178,.2073;.7795,-1.7572,.4011;-.4316,2.6829,-.2364;1.8251,-.6222,-1.2433;-.1289,.3179,-.2322;-1.4605,-.0094,-.2387;-3.7574,-1.2741,-.7727;-4.133,-.0226,-.0105;2.2111,3.1541,.2997;1.6904,-2.9092,.2637;.3083,1.7181,-.1087;.9321,-.7159,-.424;3.4263,2.9852,1.1916;2.5453,3.6447,-1.0999;1.6551,-3.6101,1.6075;1.2296,-3.781,-.893;-4.3787,-2.1252,-.4872;-3.8148,-1.1275,-1.8526;-5.0296,.4455,-.4217;-4.2836,-.2242,1.0517;1.4797,3.8129,.7717;2.6857,-2.507,.0664;3.9207,3.9511,1.3248;3.1363,2.6071,2.1751;4.1408,2.2888,.7435;3.2492,2.9618,-1.5839;3.0048,4.6354,-1.0413;1.6463,3.7196,-1.715;2.3293,-4.4704,1.5886;1.9763,-2.9367,2.4059;.6455,-3.966,1.8316;1.2095,-3.2181,-1.828;.2317,-4.1825,-.6987;1.9224,-4.6187,-1.0126; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/isoprothiolane/gaussian/octanol/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 isoprothiolane CONF6 octanol 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 34 35 36 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 538 A 520 A 520 820 538 77 77 1691.2865451978 36 36 36 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 -0.0363199472 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.970395 0.000000 5.077375 4.432051 0.000000 2.898600 4.645326 3.674738 0.000000 4.653665 2.767026 2.259075 4.646349 0.000000 4.105414 5.039486 2.846961 2.255137 4.126851 0.000000 2.763679 2.772492 2.336148 2.352181 2.384293 2.392555 0.000000 1.773211 1.768879 3.598553 2.912398 2.882178 3.489944 1.371227 0.000000 1.835754 2.718085 6.269090 4.711155 5.196725 5.640057 3.999070 2.675901 0.000000 2.699928 1.840828 6.032206 5.226025 4.590321 6.113775 4.024678 2.682295 1.512695 0.000000 6.464727 5.369368 1.469273 5.116758 2.737401 4.097666 3.715147 4.876247 7.508754 7.101771 0.000000 3.957086 6.068509 4.728001 1.474957 6.002073 2.742160 3.737654 4.311525 5.781525 6.505330 6.085736 0.000000 4.135369 3.115583 1.340785 3.544001 1.222593 3.010823 1.471994 2.475778 5.091511 4.771242 2.418600 4.843605 0.000000 3.118319 4.161282 2.697083 1.337358 3.667044 1.215501 1.493774 2.501579 4.735423 5.129021 4.139676 2.420416 2.532377 0.000000 7.338577 6.591279 2.374817 5.488219 4.124831 4.637438 4.666969 5.907065 8.579323 8.224037 1.516836 6.214297 3.608088 4.746500 0.000000 7.069255 5.915150 2.434343 5.878100 3.245425 4.329665 4.355623 5.489982 8.001547 7.696462 1.520304 6.748612 3.114232 4.698325 2.542080 0.000000 4.577762 6.768094 5.605771 2.378041 6.881630 4.133232 4.690072 5.106912 6.357472 6.999279 6.911913 1.516031 5.757521 3.609193 6.841623 7.794555 0.000000 3.916453 6.411345 5.718393 2.444003 6.706253 3.233474 4.368504 4.678682 5.582946 6.607727 7.105106 1.520048 5.630655 3.115028 7.412992 7.544235 2.542246 0.000000 2.396535 3.699427 7.201619 5.247056 6.225765 6.427861 4.908632 3.613097 1.091796 2.169901 8.480291 6.165389 6.073035 5.494937 9.479017 9.033743 6.557351 5.861673 0.000000 2.423708 3.033926 6.505306 5.155955 5.345784 5.695177 4.277969 3.065587 1.091263 2.171496 7.699098 6.161204 5.304568 4.974264 8.866499 7.986946 6.932204 5.779971 1.782620 0.000000 3.683065 2.397861 6.806595 6.267006 5.116809 6.985854 4.906046 3.602671 2.167662 1.091856 7.764314 7.542030 5.496420 6.073788 8.975249 8.250691 8.077802 7.567271 2.652657 2.449003 0.000000 3.014239 2.426581 6.291876 5.330018 4.994825 6.537733 4.382254 3.111518 2.169734 1.091579 7.359322 6.596891 5.119055 5.442731 8.352400 8.138290 6.858691 6.843154 2.447652 3.077444 1.782091 0.000000 6.613529 5.080456 2.077344 5.626174 2.438470 4.883612 3.976163 4.926960 7.462508 6.842886 1.091600 6.744519 2.556450 4.715889 2.156572 2.160219 7.471969 7.778262 8.435995 7.702331 7.425251 7.042175 0.000000 4.800340 6.587725 4.459381 2.075487 6.061766 2.451179 3.998923 4.849936 6.613416 7.257589 5.685805 1.091465 4.851202 2.554133 5.654962 6.262877 2.157350 2.159568 7.096290 6.916783 8.275352 7.399561 6.472484 0.000000 8.358873 7.389014 3.339252 6.580633 4.794578 5.648155 5.658860 6.861931 9.521233 9.079350 2.146759 7.291301 4.482232 5.811260 1.093223 2.804400 7.898381 8.482103 10.444298 9.783927 9.769678 9.209657 2.506667 6.694460 0.000000 7.163140 6.514106 2.613914 5.267683 4.307133 4.881915 4.657974 5.813997 8.442506 8.033369 2.161580 6.014389 3.742176 4.759857 1.092856 3.485929 6.416338 7.338709 9.271310 8.859318 8.837317 8.020830 2.483566 5.550095 1.773305 0.000000 7.415577 7.052137 2.631931 5.271208 4.692840 4.217084 4.802749 6.133542 8.796245 8.623619 2.160933 5.766582 3.967377 4.548307 1.093731 2.789671 6.459287 6.927908 9.673637 9.038935 9.426124 8.796652 3.066793 5.057226 1.774717 1.777588 0.000000 7.147775 6.416523 2.685662 5.684157 3.929707 3.871666 4.497678 5.728788 8.227610 8.116662 2.159366 6.349226 3.517431 4.498938 2.781237 1.093678 7.477782 7.072671 9.233962 8.166752 8.730535 8.593102 3.066648 5.740159 3.144818 3.777398 2.581583 0.000000 8.114584 6.769115 3.383866 6.920838 4.033495 5.392105 5.395814 6.492787 8.984450 8.585310 2.150006 7.768594 4.080618 5.771778 2.808363 1.093610 8.765057 8.602855 10.026367 8.965254 9.082433 9.006510 2.507876 7.234812 2.627864 3.804851 3.159521 1.776178 0.000000 6.686530 5.302262 2.704404 5.935102 2.752959 4.371077 4.113562 5.073140 7.417843 7.092948 2.167426 6.917982 2.894214 4.674485 3.486544 1.091833 8.047631 7.557077 8.483508 7.303245 7.547198 7.640165 2.493944 6.559329 3.803471 4.311685 3.783368 1.777898 1.771393 0.000000 5.509490 7.819611 6.478426 3.342626 7.881864 4.804395 5.682113 6.132083 7.269147 8.006351 7.733614 2.144964 6.727771 4.483191 7.546281 8.551585 1.093209 2.800523 7.403114 7.795329 9.075329 7.877181 8.366732 2.509774 8.574575 7.147429 7.048563 8.133211 9.501990 8.857585 0.000000 4.999283 6.801675 5.251183 2.615788 6.660354 4.323915 4.688721 5.232065 6.763349 7.187087 6.449010 2.161299 5.547320 3.745751 6.216580 7.478611 1.092673 3.486117 7.029490 7.412460 8.277518 6.955446 6.962376 2.482165 7.238189 5.668564 5.895317 7.234083 8.383192 7.835659 1.773349 0.000000 4.116134 6.504934 6.084075 2.634956 7.045953 4.693368 4.817822 4.937246 5.780529 6.463563 7.449459 2.160346 6.015624 3.966525 7.514086 8.374148 1.093704 2.792707 5.831598 6.443979 7.532974 6.237439 7.894985 3.067137 8.582782 7.037583 7.247341 8.151124 9.370393 8.523462 1.774516 1.777695 0.000000 3.889355 6.150850 5.446179 2.699658 6.328405 2.731194 4.103832 4.466584 5.437120 6.485089 6.792341 2.168466 5.304150 2.882542 7.246576 7.029412 3.486461 1.091591 5.849743 5.441909 7.370602 6.886964 7.501075 2.504728 8.287820 7.326000 6.747677 6.512444 8.094375 6.952395 3.807311 4.311974 3.777662 0.000000 3.388995 6.169138 6.222293 2.718784 6.912885 3.938413 4.538908 4.526587 4.937298 6.068658 7.664284 2.162315 5.930509 3.547290 8.071828 8.171840 2.769954 1.093068 5.052962 5.199837 7.012580 6.254608 8.224712 3.068366 9.157429 7.924274 7.696680 7.805829 9.249996 8.091834 3.116876 3.772825 2.573121 1.778053 0.000000 4.969524 7.504859 6.558630 3.390118 7.710915 4.004321 5.402545 5.769648 6.595764 7.667874 7.888145 2.146026 6.601323 4.069272 8.058482 8.287327 2.820273 1.093612 6.796855 6.768286 8.621259 7.879598 8.629692 2.491202 9.104829 7.990427 7.464497 7.716978 9.317212 8.372442 2.636995 3.810244 3.185338 1.770581 1.774092 0.000000 C12H18O4S2 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 0 0 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6099,-.2765,-.0697;1.0356,-2.7795,.2127;-2.4543,-.0476,.2153;.6889,1.8504,.3637;-1.6502,-2.148,.0032;-.7829,1.6585,-1.3342;-.1535,-.2952,-.105;1.0033,-1.023,.007;3.5259,-1.8435,-.3443;2.8504,-2.9059,.4943;-3.8395,-.5309,.2951;.8962,3.2863,.0978;-1.471,-.9388,.0242;-.1328,1.1614,-.4355;-4.5954,.5405,1.0576;-4.3651,-.7632,-1.1124;1.3693,3.8729,1.4132;1.8927,3.4499,-1.0383;4.5573,-1.6727,-.0294;3.5057,-2.0882,-1.4076;3.1498,-3.9106,.1892;3.0549,-2.7739,1.5584;-3.8292,-1.4655,.8589;-.0735,3.7022,-.1816;-5.6396,.2391,1.1757;-4.1639,.6874,2.0509;-4.5678,1.4914,.5178;-4.3385,.1673,-1.6864;-5.3998,-1.1138,-1.0644;-3.7717,-1.517,-1.6338;1.5247,4.9489,1.2984;.6276,3.7127,2.1995;2.3143,3.4173,1.7222;1.5401,2.9577,-1.9466;2.8638,3.0313,-.7618;2.0232,4.514,-1.2542; 0.3740597 0.2820556 0.1764536 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= 520 RedAO= T EigKep= 1.45D-06 NBF= 520 NBsUse= 519 1.00D-06 EigRej= 4.52D-07 NBFU= 519 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= 537 537 537 537 537 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1565.75150856904 -1565.75150857 1 1.561410326279e+03 -7.074538731830e+03 2.256125440126e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246134948 LenY= 4245844966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2102 294.48 0.4143 0.000 77 78 0.69213 -1565.59678575 2 Singlet-A 4.4964 275.74 0.0677 0.000 76 78 0.69070 3 Singlet-A 4.7809 259.33 0.0070 0.000 75 78 0.68160 4 Singlet-A 4.9817 248.88 0.0870 0.000 77 79 0.66634 77 80 -0.14535 5 Singlet-A 5.1386 241.28 0.0397 0.000 77 79 0.14076 77 80 0.66146 6 Singlet-A 5.2616 235.64 0.0160 0.000 73 78 -0.11820 74 78 0.62960 74 79 -0.10561 75 79 0.15940 7 Singlet-A 5.4288 228.38 0.0028 0.000 76 79 -0.44818 76 80 0.50318 8 Singlet-A 5.7820 214.43 0.0105 0.000 73 78 -0.16483 76 79 0.50753 76 80 0.44463 9 Singlet-A 5.8177 213.11 0.0172 0.000 77 80 0.11286 77 81 0.65168 77 82 -0.16032 77 83 -0.12325 10 Singlet-A 5.8347 212.49 0.0053 0.000 71 78 0.12044 72 78 -0.16758 73 78 0.61481 74 78 0.10795 74 79 0.11077 76 79 0.15548 76 80 0.10197 PT22359S 2022-12-14T22:46:26.000 -88.87659 -88.87629 -19.17271 -19.16545 -19.12042 -19.11557 -10.31752 -10.31219 -10.26845 -10.23336 -10.23058 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0.16968 0.17588 0.17744 0.18502 0.18706 0.18963 0.19446 0.19715 0.20320 0.20431 0.20987 0.21267 0.21897 0.22411 0.22748 0.23057 0.23088 0.23255 0.23337 0.23858 0.24035 0.24443 0.24700 0.25621 0.26194 0.26482 0.26632 0.27342 0.27503 0.27710 0.28127 0.28600 0.28994 0.29210 0.29411 0.29833 0.30304 0.30511 0.30935 0.31585 0.31786 0.32273 0.32769 0.33536 0.33937 0.34638 0.34921 0.35323 0.36225 0.36410 0.36504 0.37045 0.37892 0.38254 0.38411 0.39826 0.40127 0.40529 0.41316 0.42005 0.42286 0.42327 0.43233 0.43521 0.44912 0.45783 0.46191 0.46522 0.46998 0.48328 0.49166 0.50008 0.50229 0.51530 0.52871 0.53110 0.54043 0.54767 0.55419 0.56534 0.56790 0.56873 0.57585 0.58373 0.58580 0.59790 0.60582 0.62828 0.63049 0.64138 0.64724 0.64784 0.65640 0.65811 0.66462 0.66870 0.67090 0.67927 0.68600 0.68926 0.69088 0.69504 0.69974 0.70599 0.71038 0.71864 0.72209 0.72364 0.73469 0.73944 0.74479 0.74776 0.74891 0.76413 0.77442 0.78456 0.78506 0.79174 0.79532 0.80177 0.81100 0.82985 0.84737 0.85841 0.86635 0.87718 0.87729 0.89331 0.91079 0.91689 0.93367 0.93830 0.95592 0.96332 0.97040 0.98522 0.99635 1.00404 1.02467 1.03573 1.04216 1.06138 1.06941 1.07870 1.09727 1.10948 1.11781 1.12783 1.13145 1.14813 1.16155 1.16573 1.17786 1.18839 1.20335 1.21740 1.22636 1.24244 1.24884 1.27247 1.28311 1.29311 1.30921 1.32778 1.33194 1.34155 1.35171 1.36778 1.38773 1.39554 1.43019 1.43484 1.44542 1.45321 1.46726 1.46875 1.47480 1.48038 1.49028 1.49347 1.50159 1.51359 1.53302 1.55057 1.55619 1.55751 1.56101 1.56275 1.57897 1.58038 1.58250 1.58806 1.58917 1.59542 1.60179 1.60519 1.62267 1.62759 1.63480 1.65069 1.65910 1.66721 1.68290 1.68861 1.69020 1.69491 1.70102 1.70380 1.71515 1.72982 1.74621 1.75102 1.76572 1.78333 1.78593 1.79435 1.79980 1.80922 1.81381 1.82634 1.83635 1.84222 1.85773 1.87083 1.88561 1.89680 1.92038 1.93380 1.94592 1.95123 1.96372 1.96987 1.98500 2.00180 2.01821 2.02452 2.03674 2.04609 2.06743 2.07674 2.07777 2.08794 2.12214 2.13155 2.14076 2.15390 2.15834 2.16853 2.17336 2.18862 2.23160 2.25900 2.27970 2.28447 2.29518 2.31313 2.33991 2.37017 2.37555 2.38032 2.38528 2.42892 2.47165 2.48527 2.48709 2.50613 2.50736 2.51302 2.52545 2.53133 2.53260 2.53407 2.53482 2.53707 2.56930 2.58308 2.58581 2.59071 2.60557 2.61088 2.63277 2.64557 2.65749 2.66986 2.67578 2.68329 2.68497 2.71047 2.71362 2.72065 2.72626 2.74854 2.76017 2.77799 2.79335 2.81346 2.81992 2.83026 2.86788 2.86943 2.87956 2.90188 2.91590 2.92208 2.95816 2.96041 2.97066 2.97949 3.01122 3.02818 3.03965 3.05984 3.08964 3.10533 3.11690 3.15815 3.17291 3.17690 3.18769 3.23278 3.25345 3.26122 3.28415 3.29705 3.31632 3.36692 3.37750 3.41762 3.42048 3.45209 3.60345 3.61093 3.66979 3.68594 3.75585 3.79160 3.79302 3.80224 3.80368 3.80560 3.84537 3.84561 3.85735 3.85965 3.98890 4.00062 4.09314 4.09826 4.11840 4.13002 4.17790 4.19349 4.26513 4.32460 4.35057 5.05749 5.08002 5.10221 5.13524 5.24427 5.25488 5.35625 5.39413 5.60713 5.68045 5.89051 5.90457 7.94130 8.02924 17.31143 17.31926 17.43635 17.47144 17.51552 17.52589 23.52846 23.81482 23.81933 23.83384 23.83695 23.85497 23.88916 23.97389 23.97956 23.98726 23.99071 24.06844 49.90970 49.91815 50.01004 50.03099 189.10981 189.21573 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 34 35 36 S S O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.342983 -0.232420 0.061732 0.127144 -0.282151 -0.313073 1.111611 0.856615 -0.260722 -0.422195 -0.129857 -0.042056 -0.620441 -0.942375 -0.549287 -0.312394 -0.585739 -0.392549 0.223453 0.234961 0.225825 0.238855 0.183007 0.189719 0.165084 0.161260 0.164973 0.163464 0.162626 0.164445 0.165365 0.164928 0.162840 0.175036 0.162507 0.162793 -0.00000 5.4017 0.2878 1.9799 5.7603 -90.5675 -112.3438 -126.4651 -10.7200 -4.0795 2.8628 19.2246 -2.5516 -16.6730 -10.7200 -4.0795 2.8628 -3.1186 49.7757 6.8830 70.4635 -50.0394 6.4290 0.7050 -6.4861 10.7131 -6.3264 -3935.3244 -3067.8639 -555.4561 -123.6408 -27.7945 -90.7128 -1.9993 -11.9459 6.0619 -1204.9192 -854.6196 -661.0279 -5.1193 0.6514 -2.7167 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 APULGAR 2022-12-14T00:00:00.000 0 Electronic spectrum isoprothiolane CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1565.7515086 RMSD=3.332e-09 PG=C01 [X(C12H18O4S2)] 0 -2.0289484832 -1.6873543686 -0.3125775065 0 -2.760694774 1.1893601129 -0.2016355795 0 1.6074797281 1.8177612524 0.2073151673 0 0.7795384574 -1.7572412844 0.401142565 0 -0.431646704 2.6829341578 -0.2363742594 0 1.8250988915 -0.6222277242 -1.2433002841 0 -0.1288867375 0.3179455796 -0.232195465 0 -1.4604601329 -0.0093671452 -0.2387041505 0 -3.757366974 -1.2740651592 -0.7727466901 0 -4.1329960692 -0.0226219967 -0.0104874494 0 2.2110643276 3.1541398286 0.299731446 0 1.6903981751 -2.9091760239 0.2637373739 0 0.308290874 1.7180871878 -0.1087177762 0 0.9320989712 -0.7159179877 -0.4240224063 0 3.4263043035 2.9851590767 1.1915987777 0 2.5452802106 3.6447117014 -1.099898311 0 1.6550819287 -3.610109394 1.6075358069 0 1.2296092747 -3.7810330615 -0.8930187474 0 -4.3786669209 -2.1252128203 -0.4871739789 0 -3.8148021852 -1.127510413 -1.85259712 0 -5.029612314 0.4455015875 -0.4216930678 0 -4.2836272809 -0.2241964935 1.0516910849 0 1.4796844492 3.812887853 0.7716700094 0 2.6856908259 -2.5070134542 0.0663730646 0 3.9206537113 3.9510849484 1.32479555 0 3.1363219873 2.6070587925 2.1751052805 0 4.1408011831 2.2887883151 0.7434816759 0 3.2492478843 2.9618463601 -1.5838983698 0 3.0047902571 4.6353706695 -1.0413434775 0 1.6462872672 3.7196473151 -1.7149553531 0 2.3293484741 -4.4704063045 1.5885665578 0 1.9762895393 -2.9367386831 2.4058666687 0 0.6454806061 -3.9660166669 1.8316435483 0 1.2094640338 -3.2180891979 -1.8280365763 0 0.2316720884 -4.1825010502 -0.6987418134 0 1.9224123368 -4.6187136828 -1.0126155099 Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H18O4S2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 0 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0289,-1.6874,-.3126;-2.7607,1.1894,-.2016;1.6075,1.8178,.2073;.7795,-1.7572,.4011;-.4316,2.6829,-.2364;1.8251,-.6222,-1.2433;-.1289,.3179,-.2322;-1.4605,-.0094,-.2387;-3.7574,-1.2741,-.7727;-4.133,-.0226,-.0105;2.2111,3.1541,.2997;1.6904,-2.9092,.2637;.3083,1.7181,-.1087;.9321,-.7159,-.424;3.4263,2.9852,1.1916;2.5453,3.6447,-1.0999;1.6551,-3.6101,1.6075;1.2296,-3.781,-.893;-4.3787,-2.1252,-.4872;-3.8148,-1.1275,-1.8526;-5.0296,.4455,-.4217;-4.2836,-.2242,1.0517;1.4797,3.8129,.7717;2.6857,-2.507,.0664;3.9207,3.9511,1.3248;3.1363,2.6071,2.1751;4.1408,2.2888,.7435;3.2492,2.9618,-1.5839;3.0048,4.6354,-1.0413;1.6463,3.7196,-1.715;2.3293,-4.4704,1.5886;1.9763,-2.9367,2.4059;.6455,-3.966,1.8316;1.2095,-3.2181,-1.828;.2317,-4.1825,-.6987;1.9224,-4.6187,-1.0126; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/isoprothiolane/gaussian/octanol/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point isoprothiolane CONF6 octanol 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 34 35 36 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 988 A 880 A 880 1270 988 77 77 1691.2865451978 36 36 36 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 -0.0363199472 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.970395 0.000000 5.077375 4.432051 0.000000 2.898600 4.645326 3.674738 0.000000 4.653665 2.767026 2.259075 4.646349 0.000000 4.105414 5.039486 2.846961 2.255137 4.126851 0.000000 2.763679 2.772492 2.336148 2.352181 2.384293 2.392555 0.000000 1.773211 1.768879 3.598553 2.912398 2.882178 3.489944 1.371227 0.000000 1.835754 2.718085 6.269090 4.711155 5.196725 5.640057 3.999070 2.675901 0.000000 2.699928 1.840828 6.032206 5.226025 4.590321 6.113775 4.024678 2.682295 1.512695 0.000000 6.464727 5.369368 1.469273 5.116758 2.737401 4.097666 3.715147 4.876247 7.508754 7.101771 0.000000 3.957086 6.068509 4.728001 1.474957 6.002073 2.742160 3.737654 4.311525 5.781525 6.505330 6.085736 0.000000 4.135369 3.115583 1.340785 3.544001 1.222593 3.010823 1.471994 2.475778 5.091511 4.771242 2.418600 4.843605 0.000000 3.118319 4.161282 2.697083 1.337358 3.667044 1.215501 1.493774 2.501579 4.735423 5.129021 4.139676 2.420416 2.532377 0.000000 7.338577 6.591279 2.374817 5.488219 4.124831 4.637438 4.666969 5.907065 8.579323 8.224037 1.516836 6.214297 3.608088 4.746500 0.000000 7.069255 5.915150 2.434343 5.878100 3.245425 4.329665 4.355623 5.489982 8.001547 7.696462 1.520304 6.748612 3.114232 4.698325 2.542080 0.000000 4.577762 6.768094 5.605771 2.378041 6.881630 4.133232 4.690072 5.106912 6.357472 6.999279 6.911913 1.516031 5.757521 3.609193 6.841623 7.794555 0.000000 3.916453 6.411345 5.718393 2.444003 6.706253 3.233474 4.368504 4.678682 5.582946 6.607727 7.105106 1.520048 5.630655 3.115028 7.412992 7.544235 2.542246 0.000000 2.396535 3.699427 7.201619 5.247056 6.225765 6.427861 4.908632 3.613097 1.091796 2.169901 8.480291 6.165389 6.073035 5.494937 9.479017 9.033743 6.557351 5.861673 0.000000 2.423708 3.033926 6.505306 5.155955 5.345784 5.695177 4.277969 3.065587 1.091263 2.171496 7.699098 6.161204 5.304568 4.974264 8.866499 7.986946 6.932204 5.779971 1.782620 0.000000 3.683065 2.397861 6.806595 6.267006 5.116809 6.985854 4.906046 3.602671 2.167662 1.091856 7.764314 7.542030 5.496420 6.073788 8.975249 8.250691 8.077802 7.567271 2.652657 2.449003 0.000000 3.014239 2.426581 6.291876 5.330018 4.994825 6.537733 4.382254 3.111518 2.169734 1.091579 7.359322 6.596891 5.119055 5.442731 8.352400 8.138290 6.858691 6.843154 2.447652 3.077444 1.782091 0.000000 6.613529 5.080456 2.077344 5.626174 2.438470 4.883612 3.976163 4.926960 7.462508 6.842886 1.091600 6.744519 2.556450 4.715889 2.156572 2.160219 7.471969 7.778262 8.435995 7.702331 7.425251 7.042175 0.000000 4.800340 6.587725 4.459381 2.075487 6.061766 2.451179 3.998923 4.849936 6.613416 7.257589 5.685805 1.091465 4.851202 2.554133 5.654962 6.262877 2.157350 2.159568 7.096290 6.916783 8.275352 7.399561 6.472484 0.000000 8.358873 7.389014 3.339252 6.580633 4.794578 5.648155 5.658860 6.861931 9.521233 9.079350 2.146759 7.291301 4.482232 5.811260 1.093223 2.804400 7.898381 8.482103 10.444298 9.783927 9.769678 9.209657 2.506667 6.694460 0.000000 7.163140 6.514106 2.613914 5.267683 4.307133 4.881915 4.657974 5.813997 8.442506 8.033369 2.161580 6.014389 3.742176 4.759857 1.092856 3.485929 6.416338 7.338709 9.271310 8.859318 8.837317 8.020830 2.483566 5.550095 1.773305 0.000000 7.415577 7.052137 2.631931 5.271208 4.692840 4.217084 4.802749 6.133542 8.796245 8.623619 2.160933 5.766582 3.967377 4.548307 1.093731 2.789671 6.459287 6.927908 9.673637 9.038935 9.426124 8.796652 3.066793 5.057226 1.774717 1.777588 0.000000 7.147775 6.416523 2.685662 5.684157 3.929707 3.871666 4.497678 5.728788 8.227610 8.116662 2.159366 6.349226 3.517431 4.498938 2.781237 1.093678 7.477782 7.072671 9.233962 8.166752 8.730535 8.593102 3.066648 5.740159 3.144818 3.777398 2.581583 0.000000 8.114584 6.769115 3.383866 6.920838 4.033495 5.392105 5.395814 6.492787 8.984450 8.585310 2.150006 7.768594 4.080618 5.771778 2.808363 1.093610 8.765057 8.602855 10.026367 8.965254 9.082433 9.006510 2.507876 7.234812 2.627864 3.804851 3.159521 1.776178 0.000000 6.686530 5.302262 2.704404 5.935102 2.752959 4.371077 4.113562 5.073140 7.417843 7.092948 2.167426 6.917982 2.894214 4.674485 3.486544 1.091833 8.047631 7.557077 8.483508 7.303245 7.547198 7.640165 2.493944 6.559329 3.803471 4.311685 3.783368 1.777898 1.771393 0.000000 5.509490 7.819611 6.478426 3.342626 7.881864 4.804395 5.682113 6.132083 7.269147 8.006351 7.733614 2.144964 6.727771 4.483191 7.546281 8.551585 1.093209 2.800523 7.403114 7.795329 9.075329 7.877181 8.366732 2.509774 8.574575 7.147429 7.048563 8.133211 9.501990 8.857585 0.000000 4.999283 6.801675 5.251183 2.615788 6.660354 4.323915 4.688721 5.232065 6.763349 7.187087 6.449010 2.161299 5.547320 3.745751 6.216580 7.478611 1.092673 3.486117 7.029490 7.412460 8.277518 6.955446 6.962376 2.482165 7.238189 5.668564 5.895317 7.234083 8.383192 7.835659 1.773349 0.000000 4.116134 6.504934 6.084075 2.634956 7.045953 4.693368 4.817822 4.937246 5.780529 6.463563 7.449459 2.160346 6.015624 3.966525 7.514086 8.374148 1.093704 2.792707 5.831598 6.443979 7.532974 6.237439 7.894985 3.067137 8.582782 7.037583 7.247341 8.151124 9.370393 8.523462 1.774516 1.777695 0.000000 3.889355 6.150850 5.446179 2.699658 6.328405 2.731194 4.103832 4.466584 5.437120 6.485089 6.792341 2.168466 5.304150 2.882542 7.246576 7.029412 3.486461 1.091591 5.849743 5.441909 7.370602 6.886964 7.501075 2.504728 8.287820 7.326000 6.747677 6.512444 8.094375 6.952395 3.807311 4.311974 3.777662 0.000000 3.388995 6.169138 6.222293 2.718784 6.912885 3.938413 4.538908 4.526587 4.937298 6.068658 7.664284 2.162315 5.930509 3.547290 8.071828 8.171840 2.769954 1.093068 5.052962 5.199837 7.012580 6.254608 8.224712 3.068366 9.157429 7.924274 7.696680 7.805829 9.249996 8.091834 3.116876 3.772825 2.573121 1.778053 0.000000 4.969524 7.504859 6.558630 3.390118 7.710915 4.004321 5.402545 5.769648 6.595764 7.667874 7.888145 2.146026 6.601323 4.069272 8.058482 8.287327 2.820273 1.093612 6.796855 6.768286 8.621259 7.879598 8.629692 2.491202 9.104829 7.990427 7.464497 7.716978 9.317212 8.372442 2.636995 3.810244 3.185338 1.770581 1.774092 0.000000 C12H18O4S2 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 0 0 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6099,-.2765,-.0697;1.0356,-2.7795,.2127;-2.4543,-.0476,.2153;.6889,1.8504,.3637;-1.6502,-2.148,.0032;-.7829,1.6585,-1.3342;-.1535,-.2952,-.105;1.0033,-1.023,.007;3.5259,-1.8435,-.3443;2.8504,-2.9059,.4943;-3.8395,-.5309,.2951;.8962,3.2863,.0978;-1.471,-.9388,.0242;-.1328,1.1614,-.4355;-4.5954,.5405,1.0576;-4.3651,-.7632,-1.1124;1.3693,3.8729,1.4132;1.8927,3.4499,-1.0383;4.5573,-1.6727,-.0294;3.5057,-2.0882,-1.4076;3.1498,-3.9106,.1892;3.0549,-2.7739,1.5584;-3.8292,-1.4655,.8589;-.0735,3.7022,-.1816;-5.6396,.2391,1.1757;-4.1639,.6874,2.0509;-4.5678,1.4914,.5178;-4.3385,.1673,-1.6864;-5.3998,-1.1138,-1.0644;-3.7717,-1.517,-1.6338;1.5247,4.9489,1.2984;.6276,3.7127,2.1995;2.3143,3.4173,1.7222;1.5401,2.9577,-1.9466;2.8638,3.0313,-.7618;2.0232,4.514,-1.2542; 0.3740597 0.2820556 0.1764536 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= 880 RedAO= T EigKep= 1.95D-06 NBF= 880 NBsUse= 878 1.00D-06 EigRej= 8.15D-07 NBFU= 878 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= 981 981 981 981 981 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1565.75613813846 -1565.81677621734 -0.060638078879 -1565.81648044233 0.000295775014 -1565.81729186698 -0.000811424654 -1565.81733447551 -0.000042608529 -1565.81733804043 -0.000003564918 -1565.81733879294 -0.000000752515 -1565.81733884631 -0.000000053369 -1565.81733885661 -0.000000010301 -1565.81733885696 -0.000000000344 -1565.81733885703 -0.000000000076 -1565.81733885686 0.000000000176 -1565.81733886 12 1.561124451656e+03 -7.074639505694e+03 2.256446258324e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244747616 LenY= 4243770484 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. 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0.58700 0.59132 0.59806 0.60279 0.60874 0.61420 0.61688 0.62061 0.62456 0.62619 0.63559 0.64402 0.64606 0.64991 0.65677 0.65721 0.65815 0.66423 0.67263 0.67549 0.67845 0.68127 0.68622 0.69080 0.69571 0.70159 0.70630 0.71037 0.71304 0.71936 0.72317 0.72797 0.73012 0.74267 0.74853 0.75324 0.75943 0.76859 0.77265 0.77777 0.78747 0.79305 0.79657 0.80054 0.80274 0.81162 0.82255 0.82664 0.83029 0.83303 0.84317 0.85454 0.85735 0.86283 0.87271 0.88341 0.88720 0.88822 0.89161 0.90131 0.90828 0.90949 0.92119 0.92770 0.93154 0.94048 0.94325 0.95268 0.95350 0.96293 0.97098 0.97438 0.98684 0.98973 0.99591 1.00434 1.00679 1.01473 1.01768 1.02199 1.02808 1.03490 1.03583 1.04196 1.04431 1.04810 1.05755 1.06688 1.07973 1.08105 1.08657 1.09199 1.09847 1.10251 1.10845 1.11476 1.11690 1.11920 1.12651 1.13761 1.14019 1.14452 1.14587 1.15088 1.15479 1.16059 1.16900 1.17246 1.17894 1.18207 1.18843 1.19389 1.19691 1.20475 1.20917 1.21751 1.22426 1.22743 1.23183 1.23805 1.24432 1.25434 1.25947 1.26201 1.27466 1.27680 1.28914 1.28999 1.29522 1.30369 1.30582 1.31135 1.31470 1.32285 1.32808 1.33203 1.33746 1.34017 1.34755 1.34826 1.35127 1.36243 1.36993 1.37200 1.37846 1.38736 1.39100 1.40045 1.40405 1.41770 1.41828 1.42216 1.42652 1.43341 1.44066 1.44347 1.44663 1.45070 1.46113 1.46682 1.46787 1.47523 1.47943 1.48479 1.49023 1.49488 1.50488 1.51065 1.51200 1.51905 1.52193 1.52479 1.53680 1.54869 1.55931 1.56676 1.57180 1.57619 1.58465 1.59138 1.60070 1.61453 1.61691 1.62590 1.63035 1.64573 1.65214 1.65454 1.67573 1.68625 1.69454 1.70419 1.71725 1.72006 1.72822 1.73355 1.73989 1.75974 1.76639 1.76974 1.77886 1.78481 1.79638 1.81131 1.81470 1.84407 1.85126 1.86074 1.86205 1.87710 1.89399 1.91105 1.92428 1.92724 1.93252 1.93597 1.94849 1.95932 1.96333 1.97538 1.98033 1.99345 1.99971 2.00653 2.01722 2.02419 2.02892 2.04602 2.05173 2.06582 2.07210 2.09565 2.09928 2.10838 2.11469 2.12021 2.13084 2.14074 2.14284 2.15203 2.16196 2.17051 2.18876 2.19478 2.20320 2.20774 2.21955 2.23662 2.24425 2.24708 2.26128 2.26665 2.27246 2.28695 2.29320 2.29961 2.30744 2.31493 2.32438 2.33637 2.35639 2.37730 2.38166 2.41316 2.43128 2.43681 2.45645 2.46217 2.48118 2.49189 2.51595 2.52742 2.54253 2.58260 2.61911 2.65403 2.68422 2.68885 2.70798 2.71640 2.73622 2.76823 2.77982 2.78189 2.80163 2.81454 2.81978 2.83117 2.83290 2.85035 2.86719 2.87409 2.88867 2.89980 2.90530 2.90876 2.92273 2.93624 2.94792 2.95355 2.95953 2.96977 2.97524 2.97887 2.99071 3.00583 3.00797 3.01723 3.03276 3.03605 3.05051 3.05596 3.05906 3.06365 3.07658 3.07951 3.09268 3.09903 3.10884 3.12164 3.12255 3.12631 3.13737 3.14556 3.14799 3.16409 3.17552 3.18401 3.18937 3.19829 3.20767 3.21721 3.22636 3.23327 3.23997 3.24209 3.24638 3.25200 3.26196 3.26835 3.27656 3.29462 3.31417 3.31806 3.32323 3.32772 3.34028 3.34731 3.35923 3.36792 3.37249 3.38093 3.38973 3.40255 3.41210 3.41881 3.42648 3.44046 3.45603 3.46740 3.47919 3.48747 3.49032 3.50071 3.51120 3.54558 3.56665 3.58721 3.59737 3.61436 3.62116 3.62911 3.64129 3.65757 3.66759 3.67137 3.68483 3.69919 3.70242 3.72034 3.72799 3.73224 3.74757 3.75549 3.78515 3.80170 3.81129 3.82825 3.83337 3.84307 3.86323 3.87498 3.89921 3.90357 3.91807 3.92375 3.93373 3.94932 3.95991 3.97750 3.99625 4.02011 4.02464 4.04281 4.05414 4.07863 4.10735 4.11061 4.11970 4.14397 4.17682 4.20229 4.20676 4.22542 4.24242 4.27892 4.28355 4.30408 4.30750 4.31169 4.31814 4.32473 4.32920 4.33563 4.34553 4.35199 4.35266 4.35823 4.36069 4.37115 4.39764 4.40520 4.42595 4.45117 4.46860 4.47738 4.48469 4.49540 4.49981 4.50500 4.52340 4.52814 4.53160 4.53576 4.54315 4.54869 4.55638 4.55894 4.56966 4.57462 4.57747 4.58756 4.59362 4.63130 4.64655 4.66226 4.67736 4.67954 4.71018 4.72302 4.74800 4.75327 4.76661 4.77876 4.78828 4.79597 4.80650 4.81714 4.82236 4.85488 4.90205 4.93248 4.94512 4.95884 5.02546 5.06203 5.09189 5.09624 5.12643 5.13879 5.19797 5.20944 5.22161 5.22893 5.25407 5.30262 5.31783 5.32995 5.35091 5.38542 5.41443 5.42177 5.44712 5.46856 5.49031 5.50363 5.51880 5.52995 5.54614 5.56707 5.58792 5.59393 5.60035 5.61889 5.63648 5.64024 5.66858 5.68695 5.69972 5.70260 5.73851 5.75141 5.76490 5.77620 5.78324 5.78656 5.79019 5.80150 5.80829 5.81653 5.85263 5.85852 5.86066 5.99441 6.00455 6.04464 6.05276 6.10503 6.14305 6.32541 6.34585 6.35200 6.37035 6.52827 6.57013 6.90728 7.01634 7.09779 7.11671 7.12245 7.13119 7.14811 7.17516 7.17827 7.20506 7.24687 7.24987 7.25934 7.29331 7.30172 7.30455 7.30841 7.31028 7.34914 7.35481 7.38151 7.42115 7.43447 7.45902 7.49864 7.50869 7.53283 7.54315 7.62291 7.63616 7.64399 7.65916 7.69256 7.70252 7.71383 7.72190 7.73320 7.79387 7.79722 7.80120 7.89794 7.90891 7.92105 7.95481 7.99566 7.99928 8.04563 8.10019 8.12750 8.13435 8.14648 8.14956 8.17590 8.17858 8.19729 8.21488 8.36275 8.37131 8.45710 8.50551 8.51606 8.55522 8.56321 8.58308 8.64840 8.77255 14.40184 14.42441 14.44912 14.46004 14.46668 14.48759 14.49468 14.53081 14.58854 14.61636 14.68391 14.69376 14.77898 14.80945 14.94439 14.98455 15.09592 15.11019 15.22395 15.23791 17.48340 17.51989 17.90350 17.99623 18.00021 18.06198 24.08315 24.22152 24.24414 24.25295 24.42633 24.42804 24.45125 24.55168 24.55482 25.10199 25.12689 25.44425 50.25095 50.26404 50.48710 50.49912 189.55070 189.73687 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 34 35 36 S S O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.359176 -0.402337 -0.501639 -0.400967 -0.765781 -0.790377 0.432490 0.204568 -0.113203 -0.182729 0.189293 0.227547 0.458396 0.705681 -0.426332 -0.431059 -0.434635 -0.508227 0.181056 0.207537 0.180606 0.206106 0.163633 0.168144 0.164391 0.146879 0.168868 0.172139 0.166880 0.166166 0.164250 0.152516 0.167584 0.173225 0.180072 0.168436 -0.00000 5.3369 0.3117 2.0312 5.7189 -90.8113 -112.2456 -126.0197 -10.5677 -4.0065 2.9586 18.8809 -2.5534 -16.3275 -10.5677 -4.0065 2.9586 -1.9185 47.4765 6.8245 69.1382 -48.8145 6.4531 0.8222 -6.5663 10.8739 -6.0308 -3945.0980 -3069.2678 -554.9170 -124.0335 -27.8478 -90.0340 -1.5447 -11.7965 5.7446 -1205.0337 -853.6707 -659.9849 -5.1736 1.0462 -2.9416 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 APULGAR 2022-12-14T00:00:00.000 0 Single Point isoprothiolane CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1565.8173389 RMSD=3.036e-09 Dipole=-1.4414602,-1.5716079,0.7173617 Quadrupole=12.685282,-1.4132039,-11.2720781,8.3502677,5.7950967,1.0726955 PG=C01 [X(C12H18O4S2)] 0 -2.0289484832 -1.6873543686 -0.3125775065 0 -2.760694774 1.1893601129 -0.2016355795 0 1.6074797281 1.8177612524 0.2073151673 0 0.7795384574 -1.7572412844 0.401142565 0 -0.431646704 2.6829341578 -0.2363742594 0 1.8250988915 -0.6222277242 -1.2433002841 0 -0.1288867375 0.3179455796 -0.232195465 0 -1.4604601329 -0.0093671452 -0.2387041505 0 -3.757366974 -1.2740651592 -0.7727466901 0 -4.1329960692 -0.0226219967 -0.0104874494 0 2.2110643276 3.1541398286 0.299731446 0 1.6903981751 -2.9091760239 0.2637373739 0 0.308290874 1.7180871878 -0.1087177762 0 0.9320989712 -0.7159179877 -0.4240224063 0 3.4263043035 2.9851590767 1.1915987777 0 2.5452802106 3.6447117014 -1.099898311 0 1.6550819287 -3.610109394 1.6075358069 0 1.2296092747 -3.7810330615 -0.8930187474 0 -4.3786669209 -2.1252128203 -0.4871739789 0 -3.8148021852 -1.127510413 -1.85259712 0 -5.029612314 0.4455015875 -0.4216930678 0 -4.2836272809 -0.2241964935 1.0516910849 0 1.4796844492 3.812887853 0.7716700094 0 2.6856908259 -2.5070134542 0.0663730646 0 3.9206537113 3.9510849484 1.32479555 0 3.1363219873 2.6070587925 2.1751052805 0 4.1408011831 2.2887883151 0.7434816759 0 3.2492478843 2.9618463601 -1.5838983698 0 3.0047902571 4.6353706695 -1.0413434775 0 1.6462872672 3.7196473151 -1.7149553531 0 2.3293484741 -4.4704063045 1.5885665578 0 1.9762895393 -2.9367386831 2.4058666687 0 0.6454806061 -3.9660166669 1.8316435483 0 1.2094640338 -3.2180891979 -1.8280365763 0 0.2316720884 -4.1825010502 -0.6987418134 0 1.9224123368 -4.6187136828 -1.0126155099