Gaussian 16 GINC-DEPAZ13 APULGAR Optimization mefenacet CONF18 octanol EM64L-G16RevC.01 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 78 78 554 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C16H14N2O2S)] C1[X(C16H14N2O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 284.24839999999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5716,2.9301,-.6898;-.8181,1.8847,-.9112;-1.8486,1.4258,1.5291;-2.2691,-.7381,1.0792;.855,.5033,-.1132;-2.2312,-1.8292,.1684;-1.9432,.5188,.7194;-1.7261,.7994,-.7634;2.788,1.8364,-.0915;2.2025,.5854,.1594;-2.4448,-1.0238,2.4952;-3.2541,-2.0099,-.7531;-1.169,-2.7256,.2176;.4213,1.6253,-.5498;4.1353,2.0743,.1341;2.9913,-.4513,.6489;-3.1979,-3.0712,-1.6468;-1.1261,-3.7925,-.6666;4.9043,1.03,.6229;4.3362,-.2193,.8772;-2.1362,-3.9634,-1.6049;-1.3704,-.0625,-1.3266;-2.6627,1.1381,-1.2082;-3.1858,-.3578,2.936;-1.5105,-.9185,3.0495;-2.8008,-2.044,2.6075;-4.0878,-1.3191,-.7756;-.3743,-2.5821,.9393;4.5789,3.0416,-.0624;2.5494,-1.4198,.8449;-3.9907,-3.2031,-2.3715;-.2951,-4.485,-.63;5.9582,1.1888,.8092;4.9569,-1.0192,1.2592;-2.0954,-4.7915,-2.3004; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4393041/Gau-23000.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4393041/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/mefenacet/o #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 mefenacet CONF18 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 32 16 16 14 14 12 12 12 12 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 -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 R37 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 21 9 14 8 14 7 6 7 11 10 14 12 13 8 22 23 10 15 16 24 25 26 17 27 18 28 19 29 20 30 21 31 21 32 20 33 34 35 1.7418 1.7451 1.4227 1.3169 1.2196 1.4219 1.3474 1.4552 1.3773 1.2797 1.3885 1.3908 1.5246 1.0894 1.0908 1.4038 1.3866 1.3916 1.0895 1.0914 1.0864 1.3886 1.083 1.3864 1.083 1.3859 1.0822 1.3837 1.0824 1.3874 1.0822 1.3892 1.0823 1.3958 1.082 1.0822 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 6 6 7 10 4 4 12 3 3 4 2 2 2 7 7 22 1 1 10 5 5 9 4 4 4 24 24 25 6 6 17 6 6 18 1 1 2 9 9 19 10 10 20 12 12 21 13 13 21 15 15 20 16 16 19 17 17 18 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 14 7 11 11 14 12 13 13 4 8 8 7 22 23 22 23 23 10 15 15 9 16 16 24 25 26 25 26 26 17 27 27 18 28 28 2 5 5 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 19 34 34 18 35 35 87.8913 114.9556 122.571 118.4177 118.1788 110.2928 120.356 119.4889 120.1503 122.3595 119.8523 117.7678 109.4133 109.9691 105.5907 113.8078 109.3588 108.3698 109.2546 128.8061 121.9392 115.199 125.4366 119.3643 110.8431 111.8358 108.9368 108.5281 108.0188 108.5784 119.7874 119.8613 120.35 119.8049 119.9082 120.2841 116.8135 117.3621 125.8234 117.8558 121.4724 120.6718 118.9499 119.9214 121.1287 120.1963 119.6385 120.1636 120.1919 119.6416 120.1624 120.8514 119.3804 119.7682 121.0393 119.4626 119.4982 119.8526 120.1014 120.046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D78 D79 D80 D81 14 14 9 9 14 14 14 8 8 7 7 11 11 6 6 11 11 6 6 6 7 7 7 14 14 10 10 4 4 13 13 4 4 12 12 3 3 3 4 4 4 1 1 15 15 1 1 10 10 5 5 9 9 6 6 27 27 6 6 28 28 9 9 29 29 10 10 30 30 12 12 31 31 13 13 32 32 15 15 33 33 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 14 14 8 8 8 14 14 6 6 6 6 7 7 7 7 11 11 11 11 11 11 10 10 14 14 12 12 12 12 13 13 13 13 8 8 8 8 8 8 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 20 10 15 2 5 7 22 23 1 5 12 13 12 13 3 8 3 8 24 25 26 24 25 26 9 16 1 2 17 27 17 27 18 28 18 28 2 22 23 2 22 23 5 16 5 16 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 34 19 34 18 35 18 35 17 35 17 35 16 34 16 34 -0.1062 -179.9917 -179.5565 0.1183 68.7919 -56.9006 -173.6126 -179.1547 1.2015 -78.1195 102.6746 112.527 -66.6789 -172.5734 9.0732 -3.1957 178.4509 -134.5937 104.1506 -15.8721 55.5796 -65.6761 174.3012 -0.0026 179.9859 -0.0884 179.5537 179.3011 -0.2876 -1.4983 178.9131 179.9454 -0.6643 0.7378 -179.8719 29.311 152.7652 -85.8943 -152.2927 -28.8385 92.5021 0.0872 -179.902 179.982 -0.0072 179.8189 -0.1522 -0.0537 179.9752 -179.9157 0.056 0.0723 -179.956 1.1693 -179.2932 -179.2441 0.2934 0.3566 179.623 -179.0313 0.2351 0.0497 -179.9087 -179.979 0.0627 -0.0769 179.9057 179.9517 -0.0656 -0.0807 179.8315 -179.6157 0.2964 -0.6848 179.403 -179.9474 0.1404 0.0153 -179.9674 179.9735 -0.0092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 575 A 554 A 882 575 1741.8090833270 35 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= 554 RedAO= T EigKep= 1.05D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 6.86D-07 NBFU= 553 Berny optimization. local minimum Step number 29 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00238 0.00337 0.00756 0.01799 0.01914 0.01992 0.02067 0.02095 0.02137 0.02197 0.02220 0.02227 0.02237 0.02241 0.02245 0.02247 0.02249 0.02250 0.02258 0.02260 0.02269 0.02282 0.02425 0.02481 0.02688 0.03911 0.04342 0.06228 0.07015 0.07559 0.07673 0.11444 0.13766 0.15373 0.15851 0.15990 0.15998 0.16000 0.16002 0.16004 0.16012 0.16013 0.16025 0.16156 0.16426 0.21867 0.21979 0.21998 0.22247 0.22852 0.23089 0.23574 0.24502 0.24810 0.24909 0.25346 0.25689 0.26288 0.26886 0.28588 0.30330 0.30985 0.31606 0.34327 0.34688 0.34754 0.34912 0.35464 0.35639 0.35702 0.35714 0.35718 0.35725 0.35734 0.35735 0.35748 0.35802 0.36357 0.37562 0.39778 0.40976 0.43056 0.43175 0.43444 0.45307 0.46164 0.47041 0.47549 0.47603 0.47754 0.47840 0.48093 0.48579 0.52826 0.57584 0.64614 0.70225 0.95535 -7.88714024e-10 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 R37 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 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 D78 D79 D80 D81 3.33466 3.34821 2.71831 2.51735 2.32734 2.71630 2.55543 2.77658 2.63085 2.43226 2.63585 2.63820 2.89762 2.05913 2.05888 2.67060 2.63069 2.64050 2.06706 2.06139 2.05685 2.63578 2.04882 2.63217 2.04867 2.63376 2.04771 2.62961 2.04837 2.63512 2.04903 2.63847 2.04905 2.64910 2.04860 2.04891 2.04912 1.52773 2.02750 2.14211 2.07069 2.06826 1.92555 2.09583 2.08531 2.10191 2.14125 2.10861 2.03332 1.92737 1.91855 1.83042 1.95736 1.91720 1.90866 1.90818 2.24850 2.12650 2.01393 2.18594 2.08332 1.93229 1.92183 1.89389 1.90053 1.90531 1.90982 2.08884 2.08614 2.10821 2.08830 2.08448 2.11037 2.02492 2.04938 2.20886 2.05870 2.11467 2.10981 2.07693 2.08796 2.11829 2.09613 2.08923 2.09781 2.09704 2.08943 2.09669 2.10896 2.08326 2.09097 2.11196 2.08539 2.08584 2.09407 2.09471 2.09441 -0.00187 -3.14124 -3.13428 0.00004 1.22347 -0.94529 -2.99531 -3.07875 0.07088 -1.27560 1.88364 1.79479 -1.32915 3.06029 -0.07759 -0.01020 3.13510 -1.83511 2.34545 0.25554 1.23834 -0.86428 -2.95420 -0.00341 3.13627 0.00185 3.13530 -3.13865 0.00409 -0.01488 3.12786 3.13141 -0.02007 0.00753 3.13924 0.32493 2.47124 -1.68561 -2.82030 -0.67400 1.45235 0.00341 -3.13638 -3.14023 0.00317 3.13667 -0.00291 -0.00245 3.14116 3.14155 -0.00087 -0.00204 3.13873 0.01178 -3.13684 -3.13097 0.00360 0.00293 3.13635 -3.12862 0.00479 0.00069 -3.14013 3.14027 -0.00055 0.00034 3.14106 -3.14041 0.00030 -0.00142 3.13880 -3.13595 0.00427 -0.00598 3.13699 -3.13936 0.00361 0.00034 -3.14037 3.14117 0.00045 -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 -0.00001 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 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-0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 3.33466 3.34822 2.71832 2.51734 2.32733 2.71631 2.55543 2.77657 2.63085 2.43226 2.63585 2.63820 2.89762 2.05913 2.05888 2.67060 2.63069 2.64049 2.06707 2.06139 2.05686 2.63577 2.04882 2.63217 2.04867 2.63376 2.04771 2.62961 2.04837 2.63512 2.04903 2.63847 2.04905 2.64910 2.04860 2.04891 2.04912 1.52774 2.02750 2.14210 2.07065 2.06830 1.92555 2.09583 2.08531 2.10191 2.14127 2.10861 2.03330 1.92736 1.91856 1.83043 1.95736 1.91720 1.90866 1.90818 2.24850 2.12650 2.01393 2.18594 2.08332 1.93230 1.92182 1.89390 1.90054 1.90530 1.90982 2.08884 2.08613 2.10821 2.08830 2.08448 2.11036 2.02492 2.04937 2.20887 2.05870 2.11467 2.10981 2.07693 2.08796 2.11829 2.09612 2.08923 2.09781 2.09704 2.08943 2.09669 2.10896 2.08326 2.09097 2.11196 2.08539 2.08584 2.09407 2.09471 2.09441 -0.00187 -3.14125 -3.13420 0.00003 1.22346 -0.94529 -2.99532 -3.07870 0.07103 -1.27579 1.88346 1.79454 -1.32940 3.06027 -0.07760 -0.01015 3.13516 -1.83466 2.34589 0.25599 1.23872 -0.86391 -2.95381 -0.00342 3.13627 0.00186 3.13522 -3.13864 0.00410 -0.01488 3.12787 3.13141 -0.02008 0.00754 3.13923 0.32478 2.47109 -1.68575 -2.82046 -0.67415 1.45219 0.00342 -3.13639 -3.14021 0.00317 3.13666 -0.00290 -0.00247 3.14116 3.14154 -0.00088 -0.00203 3.13874 0.01177 -3.13684 -3.13098 0.00359 0.00292 3.13634 -3.12862 0.00480 0.00071 -3.14012 3.14027 -0.00055 0.00034 3.14105 -3.14041 0.00030 -0.00141 3.13880 -3.13595 0.00426 -0.00597 3.13699 -3.13936 0.00361 0.00034 -3.14037 3.14116 0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000727 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.210889e-10 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 R37 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 21 9 14 8 14 7 6 7 11 10 14 12 13 8 22 23 10 15 16 24 25 26 17 27 18 28 19 29 20 30 21 31 21 32 20 33 34 35 1.7646 1.7718 1.4385 1.3321 1.2316 1.4374 1.3523 1.4693 1.3922 1.2871 1.3948 1.3961 1.5334 1.0896 1.0895 1.4132 1.3921 1.3973 1.0938 1.0908 1.0884 1.3948 1.0842 1.3929 1.0841 1.3937 1.0836 1.3915 1.0839 1.3944 1.0843 1.3962 1.0843 1.4018 1.0841 1.0842 1.0843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 8 6 6 7 10 4 4 12 3 3 4 2 2 2 7 7 22 1 1 10 5 5 9 4 4 4 24 24 25 6 6 17 6 6 18 1 1 2 9 9 19 10 10 20 12 12 21 13 13 21 15 15 20 16 16 19 17 17 18 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 14 7 11 11 14 12 13 13 4 8 8 7 22 23 22 23 23 10 15 15 9 16 16 24 25 26 25 26 26 17 27 27 18 28 28 2 5 5 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 19 34 34 18 35 35 87.5327 116.1674 122.7337 118.6418 118.5024 110.3259 120.0823 119.4794 120.4305 122.6845 120.8144 116.5008 110.4302 109.9251 104.8754 112.1487 109.8473 109.3581 109.3307 128.8295 121.8397 115.3897 125.245 119.3652 110.7122 110.1129 108.5122 108.8923 109.1663 109.4249 119.6818 119.5268 120.7913 119.6506 119.4317 120.9152 116.0195 117.4206 126.5584 117.9547 121.1618 120.8834 118.9996 119.6312 121.3692 120.0992 119.704 120.1956 120.1513 119.7157 120.1314 120.8344 119.3618 119.8038 121.0063 119.4841 119.5096 119.9813 120.0178 120.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 D79 D80 14 14 9 9 14 14 14 8 8 7 7 11 11 6 6 11 11 6 6 6 7 7 7 14 14 10 10 4 4 13 13 4 4 12 12 3 3 3 4 4 4 1 1 15 15 1 1 10 10 5 5 9 9 6 6 27 27 6 6 28 28 9 9 29 29 10 10 30 30 12 12 31 31 13 13 32 32 15 15 33 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 14 14 8 8 8 14 14 6 6 6 6 7 7 7 7 11 11 11 11 11 11 10 10 14 14 12 12 12 12 13 13 13 13 8 8 8 8 8 8 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 10 15 2 5 7 22 23 1 5 12 13 12 13 3 8 3 8 24 25 26 24 25 26 9 16 1 2 17 27 17 27 18 28 18 28 2 22 23 2 22 23 5 16 5 16 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 34 19 34 18 35 18 35 17 35 17 35 16 34 16 -0.1074 -179.9798 -179.5808 0.0024 70.0997 -54.1611 -171.6184 -176.3995 4.0611 -73.0866 107.9247 102.8341 -76.1546 175.3414 -4.4457 -0.5847 179.6281 -105.1439 134.3846 14.6415 70.9517 -49.5198 -169.263 -0.1952 179.6948 0.1057 179.6395 -179.8314 0.2342 -0.8524 179.2131 179.4166 -1.15 0.4315 179.865 18.6171 141.5915 -96.5781 -161.5915 -38.6171 83.2133 0.1953 -179.7016 -179.9217 0.1814 179.7177 -0.1665 -0.1406 179.9753 179.9973 -0.0499 -0.1167 179.836 0.675 -179.7276 -179.3914 0.206 0.168 179.6994 -179.2569 0.2746 0.0397 -179.9163 179.9242 -0.0318 0.0197 179.9692 -179.9322 0.0173 -0.0812 179.8401 -179.6766 0.2446 -0.3426 179.7362 -179.872 0.2067 0.0197 -179.9297 179.9755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0342011817 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 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5716,2.9301,-.6898;-.8181,1.8847,-.9112;-1.8486,1.4258,1.5291;-2.2691,-.7381,1.0792;.855,.5033,-.1132;-2.2312,-1.8292,.1684;-1.9432,.5188,.7194;-1.7261,.7994,-.7634;2.788,1.8364,-.0915;2.2025,.5854,.1594;-2.4448,-1.0238,2.4952;-3.2541,-2.0099,-.7531;-1.169,-2.7256,.2176;.4213,1.6253,-.5498;4.1353,2.0743,.1341;2.9913,-.4513,.6489;-3.1979,-3.0712,-1.6468;-1.1261,-3.7925,-.6667;4.9043,1.03,.6229;4.3362,-.2193,.8772;-2.1362,-3.9634,-1.6048;-1.3704,-.0626,-1.3266;-2.6627,1.1381,-1.2082;-3.1858,-.3578,2.936;-1.5105,-.9185,3.0496;-2.8008,-2.044,2.6075;-4.0878,-1.3191,-.7756;-.3743,-2.5821,.9393;4.5789,3.0416,-.0624;2.5494,-1.4198,.8449;-3.9907,-3.2031,-2.3715;-.2951,-4.485,-.63;5.9582,1.1888,.8092;4.9569,-1.0192,1.2592;-2.0954,-4.7916,-2.3004; 0.000000 2.617795 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9.923696 7.872646 1.394446 1.396219 10.155203 9.221744 0.000000 4.309812 2.079626 3.231277 2.657928 2.621383 2.561104 2.190509 1.089646 4.803945 3.976320 4.091178 3.069358 3.033743 2.606058 6.161409 4.856814 3.850225 3.826439 6.739118 6.187181 4.176518 0.000000 4.653821 2.015166 2.973078 2.916328 3.792657 3.065500 2.161620 1.089513 5.661106 5.147942 4.260768 2.970105 4.104808 3.216394 7.050702 6.236189 3.951369 4.863356 7.858479 7.508153 4.799091 1.778033 0.000000 7.126489 5.213014 2.879893 2.119476 5.523111 3.128972 2.814737 4.226829 7.461316 6.586618 1.093843 3.714618 4.088665 5.678905 8.653861 7.104126 4.981643 5.261235 9.032199 8.334883 5.635507 4.697961 4.455009 0.000000 6.331485 4.895760 2.605211 2.109760 4.467648 3.296437 2.660761 4.122052 6.288859 5.302554 1.090843 4.398206 3.794726 4.935371 7.363598 5.603207 5.605279 5.142745 7.560616 6.771142 5.914347 4.415995 4.753904 1.777394 0.000000 7.541237 5.680985 3.780722 2.087844 5.424795 2.531130 3.307593 4.537842 7.547783 6.421273 1.088440 3.475314 2.915682 5.935279 8.694630 6.648210 4.462476 4.036963 8.840538 7.911800 4.693387 4.597397 4.952433 1.778470 1.778869 0.000000 7.163477 4.558235 4.087524 2.666623 5.699285 2.147465 3.136202 3.216180 7.898977 7.076887 3.569808 1.084189 3.399977 5.551131 9.276041 7.856903 2.160823 3.875743 9.861285 9.229362 3.404081 3.404963 2.696613 3.534091 4.543907 3.811263 0.000000 6.682356 5.033603 4.486344 2.654072 4.135233 2.147497 3.552617 3.953715 6.382052 5.050729 3.183009 3.399077 1.084108 4.991991 7.489640 5.065682 3.876680 2.160331 7.474869 6.387362 3.405432 3.335425 4.625446 4.205990 3.451749 2.871508 4.285925 0.000000 3.091795 5.623323 6.769528 8.164862 4.532879 8.923643 7.141433 6.800721 2.161779 3.436382 8.826407 9.832584 9.011066 4.449355 1.083601 3.916631 10.729478 9.988221 2.160338 3.416599 10.802580 6.907409 7.622580 9.406008 8.197253 9.583814 9.979807 8.484264 0.000000 4.746198 5.070119 5.284438 5.276124 2.743528 5.667462 5.064977 5.162088 3.409188 2.150589 5.753339 6.925074 5.132514 3.982646 3.916955 1.083948 7.610597 6.032389 3.419870 2.163708 7.222522 4.717833 6.236251 6.728369 5.180541 6.029119 7.519978 4.267243 5.000554 0.000000 8.794068 6.240164 6.365872 4.600689 7.146826 3.393687 5.247807 4.916785 9.406938 8.479211 5.503715 2.149413 3.876980 7.149495 10.755797 9.101853 1.084301 3.400615 11.230266 10.480123 2.154325 4.605837 4.396920 5.668916 6.496755 5.341117 2.487119 4.960963 11.511123 8.625224 0.000000 8.420140 6.608751 6.633319 4.593063 5.983747 3.393190 5.511899 5.439373 8.185324 6.887522 5.254447 3.875960 2.147831 6.736684 9.269298 6.843839 3.399921 1.084313 9.213084 8.094741 2.155252 4.567148 5.796897 6.104827 5.779047 4.704686 4.960043 2.487385 10.252828 6.006052 4.297894 0.000000 4.986976 7.077514 7.812629 8.801896 5.262433 9.470835 8.076132 7.946105 3.372492 3.875149 9.274925 10.588441 9.225519 5.755828 2.144610 3.407860 11.392320 10.144941 1.084074 2.156629 11.190463 7.817905 8.927069 10.029233 8.520273 9.829505 10.943569 8.472146 2.481523 4.310310 12.302377 10.173713 0.000000 5.594894 6.869746 7.225232 7.634577 4.611117 8.137366 7.260117 7.312487 3.849115 3.385946 7.992226 9.383291 7.615001 5.585848 3.406588 2.144077 10.075939 8.460866 2.153616 1.084235 9.660824 6.968004 8.380086 8.901432 7.255347 8.317267 9.925082 6.721832 4.304261 2.489486 11.074549 8.328148 2.474723 0.000000 9.335414 7.100108 7.360522 5.306554 7.262674 3.869189 6.149786 5.814996 9.529128 8.401117 6.141197 3.399158 3.399081 7.643045 10.753279 8.682824 2.152480 2.153895 10.951501 9.999815 1.084348 5.085477 5.702938 6.672263 6.969168 5.684774 4.301401 4.302328 11.631068 8.009024 2.482268 2.482718 11.967295 10.394945 0.000000 C16H14N2O2S 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 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9677,-1.7026,-.8552;-.3298,-1.8573,-.9027;.5264,-1.8469,1.6682;2.2446,-.4248,1.2563;-1.2522,.1826,-.2233;3.1273,.2192,.3224;1.2297,-1.2296,.8676;.9898,-1.3474,-.6423;-3.5988,-.1371,-.3406;-2.5208,.7281,-.0466;2.5081,-.2734,2.6938;4.0895,-.5265,-.3584;3.0267,1.5968,.1199;-1.3419,-1.0363,-.6269;-4.9237,.2703,-.2119;-2.7856,2.0289,.3895;4.9441,.1076,-1.2602;3.8884,2.2265,-.7751;-5.1677,1.5716,.2235;-4.1084,2.4403,.5208;4.8452,1.4828,-1.4686;1.1284,-.3963,-1.1557;1.6652,-2.0891,-1.0674;2.933,-1.1922,3.1082;1.5824,-.0425,3.2226;3.2164,.5416,2.8313;4.1631,-1.5935,-.1805;2.2714,2.1603,.656;-5.7419,-.4022,-.4408;-1.962,2.6954,.6188;5.6893,-.4725,-1.793;3.808,3.2957,-.9368;-6.191,1.9124,.3331;-4.3228,3.4479,.8591;5.5119,1.9748,-2.168; 0.5598488 0.1502129 0.1388519 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= 570 570 570 570 570 MxSgAt= 35 MxSgA2= 35. 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= 554 RedAO= T EigKep= 1.19D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 8.13D-07 NBFU= 553 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= 570 570 570 570 570 MxSgAt= 35 MxSgA2= 35. 1 1.41138225e+00 1.69433039e+00 -6.69677949e-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 16 8 8 7 7 6 6 6 6 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 0.000226405 0.015289635 -0.004476793 -0.007321181 0.009257446 -0.006781875 0.000901842 0.014131956 0.012621260 -0.000265997 0.001391968 0.000450109 -0.003829364 -0.011305204 0.001976477 -0.000582715 -0.004335737 -0.002180074 -0.001927978 -0.007456802 -0.008182247 -0.007616890 -0.005790456 -0.004500146 0.005060007 0.001731516 0.000722099 0.003502761 -0.003968821 0.002099167 -0.002051856 -0.003245543 0.008642198 -0.004415166 0.002631348 -0.001063833 0.004177012 -0.000227540 0.003433932 0.001387790 0.001243242 -0.000421364 0.002480874 0.004157522 -0.000770906 -0.001704975 -0.004884624 0.001198191 -0.003871212 -0.000561647 -0.003165815 0.003742204 -0.002913825 0.000177104 0.005157424 0.000364069 0.001090653 0.003417999 -0.003587328 0.001788675 0.000273986 -0.003908382 -0.003273418 0.000964980 0.000189386 0.001433088 -0.000033968 0.000880102 0.000854987 -0.000431774 0.002354429 -0.000462483 0.001947392 0.001197020 -0.000101700 -0.000439864 -0.001798267 -0.000882402 -0.000313082 0.001094912 0.000504117 0.000029181 0.000913341 0.000650458 0.000042639 0.001182756 -0.000306858 -0.000935749 -0.000790206 0.000057454 -0.001178719 -0.000185961 -0.000974962 0.001110558 -0.000980910 0.000050635 0.001527478 0.000215587 0.000245113 0.000976516 -0.001101720 0.000512175 -0.000006558 -0.001183261 -0.000963016 0.015289635 0.003952473 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1276.59694425404 -1276.59707483849 -0.000130584445 -1276.59707294438 0.000001894109 -1276.59707697451 -0.000004030131 -1276.59707702389 -0.000000049381 -1276.59707704850 -0.000000024610 -1276.59707705004 -0.000000001538 -1276.59707705032 -0.000000000285 -1276.59707705023 0.000000000096 -1276.59707705031 -0.000000000080 -1276.59707705 10 1.272320434986e+03 -6.396401347098e+03 2.146000622245e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246051501 LenY= 4245720301 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) PT179052.400S 2022-11-14T13:28:40.000 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 S O O N N C C C C 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 -0.188353 -0.072148 -0.420129 0.345013 0.161730 -0.957056 0.103078 -0.217929 1.725636 -1.632739 -0.213892 0.298824 0.350611 0.113671 -0.150128 -0.286706 -0.346228 -0.471757 -0.002300 -0.560462 -0.059900 0.232756 0.230044 0.184224 0.186749 0.182924 0.157573 0.170061 0.168129 0.160951 0.162915 0.163154 0.161120 0.159408 0.161155 -0.00000 -88.88828 -19.18947 -19.10335 -14.35887 -14.32102 -10.30572 -10.28657 -10.24427 -10.22414 -10.21937 -10.21629 -10.19835 -10.18730 -10.18509 -10.18441 -10.18357 -10.18334 -10.18224 -10.18020 -10.17892 -10.17837 -7.97453 -5.93766 -5.93434 -5.92947 -1.11627 -1.05269 -0.97184 -0.95737 -0.86211 -0.85929 -0.81393 -0.77415 -0.75948 -0.75810 -0.75132 -0.73073 -0.69873 -0.63837 -0.62568 -0.62034 -0.60797 -0.59271 -0.56213 -0.54112 -0.52450 -0.51995 -0.50625 -0.49499 -0.48508 -0.47914 -0.46304 -0.46128 -0.44881 -0.44503 -0.44082 -0.43109 -0.42945 -0.42463 -0.40555 -0.40349 -0.39457 -0.38432 -0.38013 -0.37075 -0.36575 -0.36260 -0.35727 -0.34772 -0.32739 -0.31252 -0.30159 -0.28646 -0.27217 -0.26833 -0.25489 -0.24508 -0.23678 -0.03212 -0.03162 -0.02517 -0.02214 -0.01214 0.00190 0.00349 0.01176 0.01840 0.02035 0.02408 0.02601 0.03174 0.04057 0.04246 0.04582 0.04833 0.05095 0.05470 0.06201 0.06281 0.06639 0.06959 0.07284 0.07680 0.08006 0.08396 0.08962 0.09117 0.09269 0.10192 0.10321 0.10850 0.11244 0.11752 0.12141 0.12277 0.12557 0.12706 0.13183 0.13491 0.13674 0.14126 0.14353 0.14770 0.15057 0.15554 0.15774 0.15883 0.16339 0.16608 0.16805 0.17058 0.17482 0.17896 0.18296 0.18553 0.18711 0.18918 0.19269 0.19344 0.19837 0.20054 0.20207 0.20479 0.21084 0.21328 0.21428 0.21588 0.21761 0.22102 0.22213 0.22766 0.22917 0.23210 0.23394 0.23751 0.24032 0.24187 0.24472 0.24953 0.25145 0.25432 0.25593 0.26005 0.26425 0.26960 0.27356 0.27921 0.28126 0.28870 0.28937 0.29505 0.29826 0.30229 0.30403 0.31067 0.31369 0.31731 0.31974 0.32440 0.32831 0.33221 0.33433 0.33634 0.34044 0.34479 0.35044 0.35593 0.35751 0.36656 0.36948 0.37141 0.37753 0.38408 0.38746 0.39329 0.39806 0.41144 0.41403 0.42096 0.43212 0.44127 0.44709 0.46596 0.47139 0.48018 0.48810 0.49969 0.50762 0.51432 0.51990 0.52589 0.52834 0.53547 0.53926 0.54054 0.54361 0.55381 0.56133 0.56408 0.56763 0.57555 0.57924 0.58129 0.58347 0.59234 0.59333 0.59550 0.61139 0.61474 0.62266 0.63040 0.63802 0.64294 0.65162 0.66522 0.67511 0.67899 0.68204 0.68774 0.69451 0.69688 0.70012 0.70395 0.71138 0.71648 0.72314 0.72797 0.73200 0.73979 0.74431 0.74799 0.75662 0.76199 0.76623 0.77233 0.77752 0.78882 0.79744 0.81060 0.81409 0.81863 0.82554 0.82835 0.83233 0.83349 0.83676 0.84741 0.84977 0.85398 0.85991 0.87256 0.88054 0.88661 0.89963 0.90984 0.91551 0.91861 0.93186 0.94112 0.95038 0.95747 0.96173 0.96732 0.98921 1.00038 1.00264 1.01181 1.01431 1.02065 1.03155 1.03324 1.03858 1.03981 1.05601 1.06460 1.06855 1.07392 1.09038 1.09794 1.10882 1.12118 1.13720 1.14123 1.15226 1.16155 1.17030 1.19214 1.21037 1.22479 1.23813 1.25427 1.26143 1.27700 1.28992 1.29411 1.30078 1.31146 1.33366 1.33786 1.35533 1.39294 1.39930 1.41078 1.43747 1.44727 1.45647 1.48230 1.48451 1.49474 1.49938 1.50782 1.51171 1.51773 1.52639 1.54108 1.56338 1.56801 1.57062 1.57335 1.57559 1.57991 1.59033 1.60307 1.61265 1.62797 1.63390 1.64753 1.65202 1.65635 1.66125 1.66801 1.67661 1.68576 1.69460 1.70243 1.72619 1.73594 1.74194 1.74732 1.75338 1.75785 1.77112 1.77553 1.77986 1.80373 1.82558 1.83419 1.84519 1.87262 1.87676 1.88499 1.88779 1.89041 1.90083 1.90328 1.91198 1.91745 1.91900 1.92724 1.93643 1.94275 1.96013 1.96443 1.97262 1.98388 1.99445 2.00098 2.00736 2.01906 2.03170 2.03772 2.04345 2.04967 2.07181 2.08111 2.08579 2.09298 2.11370 2.11849 2.13653 2.16178 2.18616 2.20735 2.21534 2.22976 2.27227 2.28351 2.30294 2.32244 2.32389 2.35596 2.37852 2.39998 2.40265 2.41212 2.42065 2.42796 2.44084 2.45426 2.46135 2.48280 2.50771 2.53627 2.55279 2.55707 2.59247 2.60061 2.60835 2.61879 2.64540 2.65199 2.66601 2.66744 2.68002 2.69807 2.69944 2.70565 2.72444 2.72796 2.73206 2.74013 2.74572 2.76188 2.76896 2.77198 2.78474 2.78926 2.79263 2.80088 2.80221 2.81052 2.83408 2.83892 2.84810 2.86099 2.86422 2.88284 2.89663 2.89784 2.90224 2.91380 2.92853 2.93125 2.94457 2.94902 2.96664 2.98601 2.99301 3.02954 3.03522 3.04694 3.07053 3.07832 3.10889 3.13744 3.15076 3.17990 3.18886 3.21144 3.28735 3.33012 3.34108 3.35712 3.37285 3.38531 3.39374 3.41170 3.42511 3.46888 3.49562 3.50130 3.52972 3.55001 3.58216 3.59520 3.64250 3.65473 3.75955 3.78666 3.81404 3.84870 3.88875 3.90825 3.96851 3.98081 3.99537 4.01832 4.03191 4.04024 4.05950 4.06956 4.10816 4.14820 4.16484 4.17160 4.20655 4.49365 4.83108 4.84243 4.88214 5.00005 5.02055 5.04435 5.13379 5.24948 5.43301 5.76668 5.81143 7.99585 17.29507 17.52282 17.54737 23.57661 23.63384 23.82725 23.85103 23.91389 23.91906 23.94489 23.95312 23.96190 23.96557 24.03552 24.07303 24.09006 24.09144 24.17871 24.19047 35.59275 35.65918 49.92916 50.02855 189.16629 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 S O O N N C C C C 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 -0.202879 -0.073347 -0.416081 0.431519 0.146233 -1.188409 0.047401 -0.212231 1.647820 -1.431700 -0.211935 0.122918 0.643441 0.272981 -0.428022 -0.381132 -0.331315 -0.411365 -0.016732 -0.413573 -0.102031 0.240201 0.229125 0.185919 0.188070 0.186427 0.161563 0.169737 0.169660 0.157730 0.165301 0.165429 0.163297 0.162235 0.163744 -0.00000 1.79095571e+00 1.45440571e+00 -7.50452267e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5522 3.6967 -1.9075 6.1665 -96.6817 -126.5219 -131.3588 -3.8014 -3.0512 8.3435 21.5058 -8.3344 -13.1713 -3.8014 -3.0512 8.3435 -18.9744 31.4294 10.3722 16.3888 -2.3171 -26.2462 39.7991 6.8488 -9.2209 -13.6045 -7389.3854 -1613.4280 -975.9003 -89.5272 -193.0246 -22.0375 42.7560 45.6099 13.4110 -1507.2941 -1510.4702 -472.1326 3.0226 -62.8592 24.1474 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1276.5970771 5.876E-9 3.534E-6 10.0324562,-2.0952972,-7.937159,9.976753,7.3603162,-2.9753507 C01 [X(C16H14N2O2S1)] -0.5716809 -2.2419461 -0.7299694 -0.000001387 0.000003932 0.000002894 0.000004502 0.000002692 0.000001146 0.000001602 -0.000006819 0.000000916 -0.000001295 0.000003683 0.000004291 -0.000001407 0.000001838 -0.000003517 0.000000583 -0.000005320 0.000001542 0.000004088 0.000005841 0.000010579 -0.000005639 -0.000001849 0.000002647 -0.000002322 0.000003392 -0.000001073 0.000000755 -0.000000139 -0.000000852 0.000005883 -0.000007759 -0.000000463 -0.000001153 -0.000002367 0.000002092 0.000000280 0.000000857 -0.000000514 -0.000009584 -0.000000494 0.000007071 -0.000000820 0.000001445 -0.000003142 0.000000138 -0.000000112 -0.000005457 -0.000002324 0.000002506 0.000002372 -0.000000400 0.000001298 -0.000002710 0.000000500 0.000000763 -0.000004331 0.000002067 0.000000443 -0.000006194 -0.000001280 0.000001166 -0.000001785 -0.000001732 0.000002739 0.000002118 -0.000002273 0.000001509 0.000005828 0.000003174 -0.000006014 0.000005071 0.000004479 -0.000005661 0.000001962 0.000004305 -0.000004493 0.000002411 -0.000001281 -0.000000036 0.000005693 0.000002347 -0.000002000 -0.000003670 -0.000001676 0.000002031 -0.000000879 0.000001769 -0.000000258 -0.000005912 -0.000002857 0.000002342 0.000003442 0.000000463 0.000001194 -0.000005324 0.000000464 0.000001304 -0.000005829 0.000002136 -0.000000178 -0.000008388 -0.000002105 0.000002525 -0.000002035 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6724,2.9748,-.7871;-.5762,1.6116,-1.0518;-1.5868,1.2299,1.4334;-2.1578,-.9298,1.0413;1.2343,.4795,-.0958;-2.4115,-1.9989,.1146;-1.7241,.2898,.6498;-1.4088,.4576,-.8414;2.9996,2.0624,-.066;2.5591,.7533,.2331;-2.4649,-1.1418,2.4624;-3.5346,-1.9564,-.7115;-1.5377,-3.0866,.0646;.679,1.5177,-.6157;4.2997,2.4798,.2051;3.4475,-.151,.8208;-3.7746,-3,-1.6051;-1.7868,-4.1303,-.8234;5.1713,1.5633,.7907;4.7477,.2621,1.0948;-2.9028,-4.0869,-1.6614;-.9312,-.4267,-1.2624;-2.325,.6696,-1.3916;-3.3758,-.6063,2.7455;-1.6398,-.787,3.0815;-2.6105,-2.2074,2.6293;-4.2103,-1.1107,-.6514;-.6685,-3.1018,.7124;4.6259,3.4862,-.0292;3.1134,-1.1554,1.0545;-4.6451,-2.9652,-2.2506;-1.1062,-4.9733,-.8666;6.1887,1.8646,1.0129;5.4435,-.4331,1.5513;-3.092,-4.8988,-2.3548; Gaussian 16 GINC-DEPAZ13 APULGAR Optimization mefenacet CONF18 octanol EM64L-G16RevC.01 99 C1[X(C16H14N2O2S)] 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 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6724,2.9748,-.7871;-.5762,1.6116,-1.0518;-1.5868,1.2299,1.4334;-2.1578,-.9298,1.0413;1.2343,.4795,-.0958;-2.4115,-1.9989,.1146;-1.7241,.2898,.6498;-1.4088,.4576,-.8414;2.9996,2.0624,-.066;2.5591,.7533,.2331;-2.4649,-1.1418,2.4624;-3.5346,-1.9564,-.7115;-1.5377,-3.0866,.0646;.679,1.5177,-.6157;4.2997,2.4798,.2051;3.4475,-.151,.8208;-3.7746,-3,-1.6051;-1.7868,-4.1303,-.8234;5.1713,1.5633,.7907;4.7477,.2621,1.0948;-2.9028,-4.0869,-1.6614;-.9312,-.4267,-1.2624;-2.325,.6696,-1.3916;-3.3758,-.6063,2.7454;-1.6398,-.787,3.0815;-2.6105,-2.2074,2.6293;-4.2103,-1.1107,-.6514;-.6685,-3.1018,.7124;4.6259,3.4862,-.0292;3.1134,-1.1554,1.0545;-4.6451,-2.9652,-2.2506;-1.1062,-4.9733,-.8666;6.1887,1.8646,1.0129;5.4435,-.4331,1.5513;-3.092,-4.8988,-2.3548; Optimization mefenacet CONF18 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 32 16 16 14 14 12 12 12 12 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/mefenacet/octanol/CONF18/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 R37 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 21 9 14 8 14 7 6 7 11 10 14 12 13 8 22 23 10 15 16 24 25 26 17 27 18 28 19 29 20 30 21 31 21 32 20 33 34 35 1.7646 1.7718 1.4385 1.3321 1.2316 1.4374 1.3523 1.4693 1.3922 1.2871 1.3948 1.3961 1.5334 1.0896 1.0895 1.4132 1.3921 1.3973 1.0938 1.0908 1.0884 1.3948 1.0842 1.3929 1.0841 1.3937 1.0836 1.3915 1.0839 1.3944 1.0843 1.3962 1.0843 1.4018 1.0841 1.0842 1.0843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 8 6 6 7 10 4 4 12 3 3 4 2 2 2 7 7 22 1 1 10 5 5 9 4 4 4 24 24 25 6 6 17 6 6 18 1 1 2 9 9 19 10 10 20 12 12 21 13 13 21 15 15 20 16 16 19 17 17 18 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 14 7 11 11 14 12 13 13 4 8 8 7 22 23 22 23 23 10 15 15 9 16 16 24 25 26 25 26 26 17 27 27 18 28 28 2 5 5 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 19 34 34 18 35 35 87.5327 116.1674 122.7337 118.6418 118.5024 110.3259 120.0823 119.4794 120.4305 122.6845 120.8144 116.5008 110.4302 109.9251 104.8754 112.1487 109.8473 109.3581 109.3307 128.8295 121.8397 115.3897 125.245 119.3652 110.7122 110.1129 108.5122 108.8923 109.1663 109.4249 119.6818 119.5268 120.7913 119.6506 119.4317 120.9152 116.0195 117.4206 126.5584 117.9547 121.1618 120.8834 118.9996 119.6312 121.3692 120.0992 119.704 120.1956 120.1513 119.7157 120.1314 120.8344 119.3618 119.8038 121.0063 119.4841 119.5096 119.9813 120.0178 120.0009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D78 D79 D80 D81 14 14 9 9 14 14 14 8 8 7 7 11 11 6 6 11 11 6 6 6 7 7 7 14 14 10 10 4 4 13 13 4 4 12 12 3 3 3 4 4 4 1 1 15 15 1 1 10 10 5 5 9 9 6 6 27 27 6 6 28 28 9 9 29 29 10 10 30 30 12 12 31 31 13 13 32 32 15 15 33 33 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 14 14 8 8 8 14 14 6 6 6 6 7 7 7 7 11 11 11 11 11 11 10 10 14 14 12 12 12 12 13 13 13 13 8 8 8 8 8 8 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 20 10 15 2 5 7 22 23 1 5 12 13 12 13 3 8 3 8 24 25 26 24 25 26 9 16 1 2 17 27 17 27 18 28 18 28 2 22 23 2 22 23 5 16 5 16 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 34 19 34 18 35 18 35 17 35 17 35 16 34 16 34 -0.1074 -179.9798 -179.5808 0.0024 70.0997 -54.1611 -171.6184 -176.3995 4.0611 -73.0866 107.9247 102.8341 -76.1546 175.3414 -4.4457 -0.5847 179.6281 -105.1439 134.3846 14.6415 70.9517 -49.5198 -169.263 -0.1952 179.6948 0.1057 179.6395 -179.8314 0.2342 -0.8524 179.2131 179.4166 -1.15 0.4315 179.865 18.6171 141.5915 -96.5781 -161.5915 -38.6171 83.2133 0.1953 -179.7016 -179.9217 0.1814 179.7177 -0.1665 -0.1406 179.9753 179.9973 -0.0499 -0.1167 179.836 0.675 -179.7276 -179.3914 0.206 0.168 179.6994 -179.2569 0.2746 0.0397 -179.9163 179.9242 -0.0318 0.0197 179.9692 -179.9322 0.0173 -0.0812 179.8401 -179.6766 0.2446 -0.3426 179.7362 -179.872 0.2067 0.0197 -179.9297 179.9755 0.026 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00049 0.00217 0.00344 0.00557 0.00702 0.01439 0.01679 0.01710 0.01736 0.01744 0.01858 0.01866 0.02064 0.02233 0.02295 0.02350 0.02386 0.02511 0.02618 0.02681 0.02720 0.02848 0.02890 0.02924 0.02989 0.03348 0.04090 0.04564 0.05619 0.05993 0.06039 0.06984 0.09851 0.10723 0.10737 0.11151 0.11179 0.11456 0.12094 0.12153 0.12171 0.12400 0.12748 0.13863 0.15214 0.16886 0.17394 0.17780 0.18229 0.18323 0.18566 0.18956 0.19123 0.19223 0.19411 0.20787 0.21232 0.21578 0.22314 0.23353 0.24571 0.25080 0.26150 0.28580 0.29548 0.30384 0.32365 0.33059 0.33867 0.34281 0.34618 0.34971 0.35301 0.35439 0.35487 0.35573 0.35736 0.35782 0.35806 0.35865 0.35874 0.36214 0.36565 0.36899 0.38761 0.39727 0.40937 0.42132 0.42726 0.43277 0.46175 0.46188 0.46319 0.47709 0.49391 0.49993 0.50595 0.61085 0.75328 Angle between quadratic step and forces= 75.63 degrees. 1 2 0.00015790 0.00000002 0.00000001 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 R37 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 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 D78 D79 D80 D81 3.33466 3.34821 2.71831 2.51735 2.32734 2.71630 2.55543 2.77658 2.63085 2.43226 2.63585 2.63820 2.89762 2.05913 2.05888 2.67060 2.63069 2.64050 2.06706 2.06139 2.05685 2.63578 2.04882 2.63217 2.04867 2.63376 2.04771 2.62961 2.04837 2.63512 2.04903 2.63847 2.04905 2.64910 2.04860 2.04891 2.04912 1.52773 2.02750 2.14211 2.07069 2.06826 1.92555 2.09583 2.08531 2.10191 2.14125 2.10861 2.03332 1.92737 1.91855 1.83042 1.95736 1.91720 1.90866 1.90818 2.24850 2.12650 2.01393 2.18594 2.08332 1.93229 1.92183 1.89389 1.90053 1.90531 1.90982 2.08884 2.08614 2.10821 2.08830 2.08448 2.11037 2.02492 2.04938 2.20886 2.05870 2.11467 2.10981 2.07693 2.08796 2.11829 2.09613 2.08923 2.09781 2.09704 2.08943 2.09669 2.10896 2.08326 2.09097 2.11196 2.08539 2.08584 2.09407 2.09471 2.09441 -0.00187 -3.14124 -3.13428 0.00004 1.22347 -0.94529 -2.99531 -3.07875 0.07088 -1.27560 1.88364 1.79479 -1.32915 3.06029 -0.07759 -0.01020 3.13510 -1.83511 2.34545 0.25554 1.23834 -0.86428 -2.95420 -0.00341 3.13627 0.00185 3.13530 -3.13865 0.00409 -0.01488 3.12786 3.13141 -0.02007 0.00753 3.13924 0.32493 2.47124 -1.68561 -2.82030 -0.67400 1.45235 0.00341 -3.13638 -3.14023 0.00317 3.13667 -0.00291 -0.00245 3.14116 3.14155 -0.00087 -0.00204 3.13873 0.01178 -3.13684 -3.13097 0.00360 0.00293 3.13635 -3.12862 0.00479 0.00069 -3.14013 3.14027 -0.00055 0.00034 3.14106 -3.14041 0.00030 -0.00142 3.13880 -3.13595 0.00427 -0.00598 3.13699 -3.13936 0.00361 0.00034 -3.14037 3.14117 0.00045 -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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 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 0.00001 -0.00004 0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -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 -0.00001 -0.00002 0.00006 0.00000 -0.00006 -0.00005 -0.00006 0.00020 0.00026 -0.00021 -0.00020 -0.00007 -0.00007 0.00010 0.00012 -0.00003 -0.00001 0.00018 0.00017 0.00018 0.00031 0.00030 0.00030 -0.00001 0.00001 0.00001 -0.00005 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00013 -0.00015 -0.00014 -0.00015 -0.00017 -0.00016 0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 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 0.00001 -0.00004 0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -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 -0.00001 -0.00002 0.00006 0.00000 -0.00006 -0.00005 -0.00006 0.00020 0.00026 -0.00021 -0.00020 -0.00007 -0.00007 0.00010 0.00012 -0.00003 -0.00001 0.00018 0.00017 0.00018 0.00031 0.00030 0.00030 -0.00001 0.00001 0.00001 -0.00005 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00013 -0.00015 -0.00014 -0.00015 -0.00017 -0.00016 0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 3.33466 3.34823 2.71832 2.51734 2.32733 2.71631 2.55543 2.77657 2.63085 2.43226 2.63585 2.63820 2.89762 2.05913 2.05888 2.67060 2.63069 2.64049 2.06707 2.06139 2.05685 2.63577 2.04882 2.63217 2.04867 2.63376 2.04771 2.62961 2.04837 2.63512 2.04903 2.63847 2.04905 2.64910 2.04860 2.04891 2.04912 1.52773 2.02750 2.14212 2.07066 2.06829 1.92556 2.09583 2.08531 2.10191 2.14126 2.10862 2.03330 1.92736 1.91855 1.83042 1.95736 1.91720 1.90867 1.90818 2.24850 2.12650 2.01393 2.18594 2.08332 1.93230 1.92183 1.89391 1.90053 1.90530 1.90982 2.08884 2.08613 2.10821 2.08830 2.08449 2.11036 2.02492 2.04937 2.20887 2.05870 2.11467 2.10981 2.07694 2.08796 2.11829 2.09612 2.08923 2.09781 2.09704 2.08943 2.09669 2.10896 2.08325 2.09097 2.11196 2.08539 2.08584 2.09407 2.09471 2.09441 -0.00188 -3.14126 -3.13422 0.00004 1.22341 -0.94534 -2.99536 -3.07855 0.07114 -1.27581 1.88344 1.79472 -1.32922 3.06039 -0.07747 -0.01023 3.13510 -1.83492 2.34563 0.25572 1.23865 -0.86398 -2.95389 -0.00342 3.13627 0.00185 3.13525 -3.13864 0.00410 -0.01487 3.12787 3.13140 -0.02008 0.00753 3.13923 0.32480 2.47109 -1.68574 -2.82046 -0.67416 1.45219 0.00342 -3.13639 -3.14020 0.00317 3.13666 -0.00290 -0.00247 3.14116 3.14153 -0.00089 -0.00203 3.13874 0.01178 -3.13684 -3.13098 0.00359 0.00293 3.13634 -3.12862 0.00479 0.00070 -3.14012 3.14027 -0.00055 0.00034 3.14105 -3.14041 0.00030 -0.00142 3.13880 -3.13595 0.00426 -0.00598 3.13699 -3.13936 0.00361 0.00034 -3.14037 3.14116 0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000611 0.000158 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.604888e-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 R37 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 21 9 14 8 14 7 6 7 11 10 14 12 13 8 22 23 10 15 16 24 25 26 17 27 18 28 19 29 20 30 21 31 21 32 20 33 34 35 1.7646 1.7718 1.4385 1.3321 1.2316 1.4374 1.3523 1.4693 1.3922 1.2871 1.3948 1.3961 1.5334 1.0896 1.0895 1.4132 1.3921 1.3973 1.0938 1.0908 1.0884 1.3948 1.0842 1.3929 1.0841 1.3937 1.0836 1.3915 1.0839 1.3944 1.0843 1.3962 1.0843 1.4018 1.0841 1.0842 1.0843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 8 6 6 7 10 4 4 12 3 3 4 2 2 2 7 7 22 1 1 10 5 5 9 4 4 4 24 24 25 6 6 17 6 6 18 1 1 2 9 9 19 10 10 20 12 12 21 13 13 21 15 15 20 16 16 19 17 17 18 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 14 7 11 11 14 12 13 13 4 8 8 7 22 23 22 23 23 10 15 15 9 16 16 24 25 26 25 26 26 17 27 27 18 28 28 2 5 5 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 19 34 34 18 35 35 87.5327 116.1674 122.7337 118.6418 118.5024 110.3259 120.0823 119.4794 120.4305 122.6845 120.8144 116.5008 110.4302 109.9251 104.8754 112.1487 109.8473 109.3581 109.3307 128.8295 121.8397 115.3897 125.245 119.3652 110.7122 110.1129 108.5122 108.8923 109.1663 109.4249 119.6818 119.5268 120.7913 119.6506 119.4317 120.9152 116.0195 117.4206 126.5584 117.9547 121.1618 120.8834 118.9996 119.6312 121.3692 120.0992 119.704 120.1956 120.1513 119.7157 120.1314 120.8344 119.3618 119.8038 121.0063 119.4841 119.5096 119.9813 120.0178 120.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 D79 D80 14 14 9 9 14 14 14 8 8 7 7 11 11 6 6 11 11 6 6 6 7 7 7 14 14 10 10 4 4 13 13 4 4 12 12 3 3 3 4 4 4 1 1 15 15 1 1 10 10 5 5 9 9 6 6 27 27 6 6 28 28 9 9 29 29 10 10 30 30 12 12 31 31 13 13 32 32 15 15 33 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 14 14 8 8 8 14 14 6 6 6 6 7 7 7 7 11 11 11 11 11 11 10 10 14 14 12 12 12 12 13 13 13 13 8 8 8 8 8 8 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 10 15 2 5 7 22 23 1 5 12 13 12 13 3 8 3 8 24 25 26 24 25 26 9 16 1 2 17 27 17 27 18 28 18 28 2 22 23 2 22 23 5 16 5 16 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 34 19 34 18 35 18 35 17 35 17 35 16 34 16 -0.1074 -179.9798 -179.5808 0.0024 70.0997 -54.1611 -171.6184 -176.3995 4.0611 -73.0866 107.9247 102.8341 -76.1546 175.3414 -4.4457 -0.5847 179.6281 -105.1439 134.3846 14.6415 70.9517 -49.5198 -169.263 -0.1952 179.6948 0.1057 179.6395 -179.8314 0.2342 -0.8524 179.2131 179.4166 -1.15 0.4315 179.865 18.6171 141.5915 -96.5781 -161.5915 -38.6171 83.2133 0.1953 -179.7016 -179.9217 0.1814 179.7177 -0.1665 -0.1406 179.9753 179.9973 -0.0499 -0.1167 179.836 0.675 -179.7276 -179.3914 0.206 0.168 179.6994 -179.2569 0.2746 0.0397 -179.9163 179.9242 -0.0318 0.0197 179.9692 -179.9322 0.0173 -0.0812 179.8401 -179.6766 0.2446 -0.3426 179.7362 -179.872 0.2067 0.0197 -179.9297 179.9755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 575 A 554 A 554 882 575 78 78 1701.5165689888 35 35 35 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 -0.0330208593 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.642840 0.000000 4.312430 2.709784 0.000000 5.767066 3.652524 2.268065 0.000000 2.626079 2.339599 3.295474 3.845234 0.000000 6.498366 4.214770 3.583940 1.437403 4.413498 0.000000 4.561801 2.441355 1.231574 1.352273 3.056833 2.448856 0.000000 3.979082 1.438467 2.408875 2.455658 2.746425 2.820220 1.533353 0.000000 1.764627 3.736496 4.896494 6.064490 2.371192 6.768065 5.095848 4.755084 0.000000 2.600403 3.495420 4.342383 5.073029 1.392183 5.682950 4.328333 4.121495 1.413220 0.000000 6.680038 4.847467 2.730410 1.469302 4.780967 2.499932 2.425648 3.819487 6.820603 5.813994 0.000000 7.171768 4.647341 4.306602 2.453897 5.390282 1.394834 3.189984 3.219129 7.698206 6.735563 3.446938 0.000000 6.911581 4.923739 4.528573 2.447492 4.519596 1.396076 3.431716 3.660387 6.864103 5.617567 3.223571 2.422225 0.000000 1.771797 1.332125 3.068430 4.096754 1.287098 4.738260 2.980637 2.352410 2.446218 2.199920 5.141217 5.461914 5.155177 0.000000 2.851733 5.109603 6.141728 7.350054 3.672575 8.068857 6.424915 6.145853 1.392102 2.451706 7.998172 9.049575 8.067128 3.835187 0.000000 3.937903 4.775324 5.256050 5.663463 2.477043 6.183969 5.193157 5.168887 2.426164 1.397290 6.215581 7.372705 5.834528 3.537347 2.833031 0.000000 8.126287 5.639350 5.649026 3.728735 6.282861 2.412005 4.484620 4.258523 8.595703 7.588293 4.659752 1.394792 2.792684 6.420510 9.924629 8.133907 0.000000 7.902528 5.872564 5.819407 3.722692 5.559440 2.411048 4.659553 4.603494 7.863417 6.622193 4.493113 2.791649 1.392883 6.166330 9.044140 6.777668 2.416560 0.000000 4.089539 6.035830 6.796738 7.745602 4.178535 8.405085 7.013431 6.869110 2.387354 2.791148 8.271895 9.509841 8.195081 4.707540 1.393727 2.431305 10.324369 9.134467 0.000000 4.512057 5.896947 6.416976 7.007878 3.716032 7.571511 6.487187 6.456847 2.764954 2.402923 7.474219 8.762490 7.195944 4.588839 2.431150 1.391528 9.516347 8.103915 1.401841 0.000000 8.459516 6.185203 6.291112 4.222208 6.357568 2.784844 5.087826 4.853503 8.671608 7.539818 5.086398 2.416758 2.417273 6.733042 9.923696 7.872646 1.394446 1.396219 10.155203 9.221744 0.000000 4.309812 2.079626 3.231277 2.657928 2.621383 2.561104 2.190509 1.089646 4.803945 3.976320 4.091178 3.069358 3.033743 2.606058 6.161409 4.856814 3.850225 3.826439 6.739118 6.187181 4.176518 0.000000 4.653821 2.015166 2.973078 2.916328 3.792657 3.065500 2.161620 1.089513 5.661106 5.147942 4.260768 2.970105 4.104808 3.216394 7.050702 6.236189 3.951369 4.863356 7.858479 7.508153 4.799091 1.778033 0.000000 7.126489 5.213014 2.879893 2.119476 5.523111 3.128972 2.814737 4.226829 7.461316 6.586618 1.093843 3.714618 4.088665 5.678905 8.653861 7.104126 4.981643 5.261235 9.032199 8.334883 5.635507 4.697961 4.455009 0.000000 6.331485 4.895760 2.605211 2.109760 4.467648 3.296437 2.660761 4.122052 6.288859 5.302554 1.090843 4.398206 3.794726 4.935371 7.363598 5.603207 5.605279 5.142745 7.560616 6.771142 5.914347 4.415995 4.753904 1.777394 0.000000 7.541237 5.680985 3.780722 2.087844 5.424795 2.531130 3.307593 4.537842 7.547783 6.421273 1.088440 3.475314 2.915682 5.935279 8.694630 6.648210 4.462476 4.036963 8.840538 7.911800 4.693387 4.597397 4.952433 1.778470 1.778869 0.000000 7.163477 4.558235 4.087524 2.666623 5.699285 2.147465 3.136202 3.216180 7.898977 7.076887 3.569808 1.084189 3.399977 5.551131 9.276041 7.856903 2.160823 3.875743 9.861285 9.229362 3.404081 3.404963 2.696613 3.534091 4.543907 3.811263 0.000000 6.682356 5.033603 4.486344 2.654072 4.135233 2.147497 3.552617 3.953715 6.382052 5.050729 3.183009 3.399077 1.084108 4.991991 7.489640 5.065682 3.876680 2.160331 7.474869 6.387362 3.405432 3.335425 4.625446 4.205990 3.451749 2.871508 4.285925 0.000000 3.091795 5.623323 6.769528 8.164862 4.532879 8.923643 7.141433 6.800721 2.161779 3.436382 8.826407 9.832584 9.011066 4.449355 1.083601 3.916631 10.729478 9.988221 2.160338 3.416599 10.802580 6.907409 7.622580 9.406008 8.197253 9.583814 9.979807 8.484264 0.000000 4.746198 5.070119 5.284438 5.276124 2.743528 5.667462 5.064977 5.162088 3.409188 2.150589 5.753339 6.925074 5.132514 3.982646 3.916955 1.083948 7.610597 6.032389 3.419870 2.163708 7.222522 4.717833 6.236251 6.728369 5.180541 6.029119 7.519978 4.267243 5.000554 0.000000 8.794068 6.240164 6.365872 4.600689 7.146826 3.393687 5.247807 4.916785 9.406938 8.479211 5.503715 2.149413 3.876980 7.149495 10.755797 9.101853 1.084301 3.400615 11.230266 10.480123 2.154325 4.605837 4.396920 5.668916 6.496755 5.341117 2.487119 4.960963 11.511123 8.625224 0.000000 8.420140 6.608751 6.633319 4.593063 5.983747 3.393190 5.511899 5.439373 8.185324 6.887522 5.254447 3.875960 2.147831 6.736684 9.269298 6.843839 3.399921 1.084313 9.213084 8.094741 2.155252 4.567148 5.796897 6.104827 5.779047 4.704686 4.960043 2.487385 10.252828 6.006052 4.297894 0.000000 4.986976 7.077514 7.812629 8.801896 5.262433 9.470835 8.076132 7.946105 3.372492 3.875149 9.274925 10.588441 9.225519 5.755828 2.144610 3.407860 11.392320 10.144941 1.084074 2.156629 11.190463 7.817905 8.927069 10.029233 8.520273 9.829505 10.943569 8.472146 2.481523 4.310310 12.302377 10.173713 0.000000 5.594894 6.869746 7.225232 7.634577 4.611117 8.137366 7.260117 7.312487 3.849115 3.385946 7.992226 9.383291 7.615001 5.585848 3.406588 2.144077 10.075939 8.460866 2.153616 1.084235 9.660824 6.968004 8.380086 8.901432 7.255347 8.317267 9.925082 6.721832 4.304261 2.489486 11.074549 8.328148 2.474723 0.000000 9.335414 7.100108 7.360522 5.306554 7.262674 3.869189 6.149786 5.814996 9.529128 8.401117 6.141197 3.399158 3.399081 7.643045 10.753279 8.682824 2.152480 2.153895 10.951501 9.999815 1.084348 5.085477 5.702938 6.672263 6.969168 5.684774 4.301401 4.302328 11.631068 8.009024 2.482268 2.482718 11.967295 10.394945 0.000000 C16H14N2O2S 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 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9677,-1.7026,-.8552;-.3298,-1.8573,-.9027;.5264,-1.8469,1.6682;2.2446,-.4248,1.2563;-1.2522,.1826,-.2233;3.1273,.2192,.3224;1.2297,-1.2296,.8676;.9898,-1.3474,-.6423;-3.5988,-.1371,-.3406;-2.5208,.7281,-.0466;2.5081,-.2734,2.6938;4.0895,-.5265,-.3584;3.0267,1.5968,.1199;-1.3419,-1.0363,-.6269;-4.9237,.2703,-.2119;-2.7856,2.0289,.3895;4.9441,.1076,-1.2602;3.8884,2.2265,-.7751;-5.1677,1.5716,.2235;-4.1084,2.4403,.5208;4.8452,1.4828,-1.4686;1.1284,-.3963,-1.1557;1.6652,-2.0891,-1.0674;2.933,-1.1922,3.1082;1.5824,-.0425,3.2226;3.2164,.5416,2.8313;4.1631,-1.5935,-.1805;2.2714,2.1603,.656;-5.7419,-.4022,-.4408;-1.962,2.6954,.6188;5.6893,-.4725,-1.793;3.808,3.2957,-.9368;-6.191,1.9124,.3331;-4.3228,3.4479,.8591;5.5119,1.9748,-2.168; 0.5598488 0.1502129 0.1388519 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= 554 RedAO= T EigKep= 1.19D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 8.13D-07 NBFU= 553 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= 570 570 570 570 570 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1276.59707705036 -1276.59707705 1 1.272320435134e+03 -6.396401348732e+03 2.146000623731e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246051501 LenY= 4245720301 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10837 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= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.71D-14 1.00D-09 XBig12= 3.04D+02 7.40D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.71D-14 1.00D-09 XBig12= 6.02D+01 9.86D-01. 105 vectors produced by pass 2 Test12= 3.71D-14 1.00D-09 XBig12= 7.73D-01 1.01D-01. 105 vectors produced by pass 3 Test12= 3.71D-14 1.00D-09 XBig12= 3.10D-03 5.00D-03. 105 vectors produced by pass 4 Test12= 3.71D-14 1.00D-09 XBig12= 6.55D-06 1.78D-04. 99 vectors produced by pass 5 Test12= 3.71D-14 1.00D-09 XBig12= 1.33D-08 6.63D-06. 48 vectors produced by pass 6 Test12= 3.71D-14 1.00D-09 XBig12= 2.31D-11 3.45D-07. 3 vectors produced by pass 7 Test12= 3.71D-14 1.00D-09 XBig12= 3.28D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 675 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.883 -11.576 334.870 -37.395 18.572 230.630 389.751 -8.262 403.307 -42.773 28.389 262.009 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT67665.100S 2022-11-14T14:15:51.000 -88.88828 -19.18947 -19.10335 -14.35887 -14.32102 -10.30572 -10.28657 -10.24427 -10.22414 -10.21937 -10.21629 -10.19835 -10.18730 -10.18509 -10.18441 -10.18357 -10.18334 -10.18224 -10.18020 -10.17892 -10.17837 -7.97453 -5.93766 -5.93434 -5.92947 -1.11627 -1.05269 -0.97184 -0.95737 -0.86211 -0.85929 -0.81393 -0.77415 -0.75948 -0.75810 -0.75132 -0.73073 -0.69873 -0.63837 -0.62568 -0.62034 -0.60797 -0.59271 -0.56213 -0.54112 -0.52450 -0.51995 -0.50625 -0.49499 -0.48508 -0.47914 -0.46304 -0.46128 -0.44881 -0.44503 -0.44082 -0.43109 -0.42945 -0.42463 -0.40555 -0.40349 -0.39457 -0.38432 -0.38013 -0.37075 -0.36575 -0.36260 -0.35727 -0.34772 -0.32739 -0.31252 -0.30159 -0.28646 -0.27217 -0.26833 -0.25489 -0.24508 -0.23678 -0.03212 -0.03162 -0.02517 -0.02214 -0.01214 0.00190 0.00349 0.01176 0.01840 0.02035 0.02408 0.02601 0.03174 0.04057 0.04246 0.04582 0.04833 0.05095 0.05470 0.06201 0.06281 0.06639 0.06959 0.07284 0.07680 0.08006 0.08396 0.08962 0.09117 0.09269 0.10192 0.10321 0.10850 0.11244 0.11752 0.12141 0.12277 0.12557 0.12706 0.13183 0.13491 0.13674 0.14126 0.14353 0.14770 0.15057 0.15554 0.15774 0.15883 0.16339 0.16608 0.16805 0.17058 0.17482 0.17896 0.18296 0.18553 0.18711 0.18918 0.19269 0.19344 0.19837 0.20054 0.20207 0.20479 0.21084 0.21328 0.21428 0.21588 0.21761 0.22102 0.22213 0.22766 0.22917 0.23210 0.23394 0.23751 0.24032 0.24187 0.24472 0.24953 0.25145 0.25432 0.25593 0.26005 0.26425 0.26960 0.27356 0.27921 0.28126 0.28870 0.28937 0.29505 0.29826 0.30229 0.30403 0.31067 0.31369 0.31731 0.31974 0.32440 0.32831 0.33221 0.33433 0.33634 0.34044 0.34479 0.35044 0.35593 0.35751 0.36656 0.36948 0.37141 0.37753 0.38408 0.38746 0.39329 0.39806 0.41144 0.41403 0.42096 0.43212 0.44127 0.44709 0.46596 0.47139 0.48018 0.48810 0.49969 0.50762 0.51432 0.51990 0.52589 0.52834 0.53547 0.53926 0.54054 0.54361 0.55381 0.56133 0.56408 0.56763 0.57555 0.57924 0.58129 0.58347 0.59234 0.59333 0.59550 0.61139 0.61474 0.62266 0.63040 0.63802 0.64294 0.65162 0.66522 0.67511 0.67899 0.68204 0.68774 0.69451 0.69688 0.70012 0.70395 0.71138 0.71648 0.72314 0.72797 0.73200 0.73979 0.74431 0.74799 0.75662 0.76199 0.76623 0.77233 0.77752 0.78882 0.79744 0.81060 0.81409 0.81863 0.82554 0.82835 0.83233 0.83349 0.83676 0.84741 0.84977 0.85398 0.85991 0.87256 0.88054 0.88661 0.89963 0.90984 0.91551 0.91861 0.93186 0.94112 0.95038 0.95747 0.96173 0.96732 0.98921 1.00038 1.00264 1.01181 1.01431 1.02065 1.03155 1.03324 1.03858 1.03981 1.05601 1.06460 1.06855 1.07392 1.09038 1.09794 1.10882 1.12118 1.13720 1.14123 1.15226 1.16155 1.17030 1.19214 1.21037 1.22479 1.23813 1.25427 1.26143 1.27700 1.28992 1.29411 1.30078 1.31146 1.33366 1.33786 1.35533 1.39294 1.39930 1.41078 1.43747 1.44727 1.45647 1.48230 1.48451 1.49474 1.49938 1.50782 1.51171 1.51773 1.52639 1.54108 1.56338 1.56801 1.57062 1.57335 1.57559 1.57991 1.59033 1.60307 1.61265 1.62797 1.63390 1.64753 1.65202 1.65635 1.66125 1.66801 1.67661 1.68576 1.69460 1.70243 1.72619 1.73594 1.74194 1.74732 1.75338 1.75785 1.77112 1.77553 1.77986 1.80373 1.82558 1.83419 1.84519 1.87262 1.87676 1.88499 1.88779 1.89041 1.90083 1.90328 1.91198 1.91745 1.91900 1.92724 1.93643 1.94275 1.96013 1.96443 1.97262 1.98388 1.99445 2.00098 2.00736 2.01906 2.03170 2.03772 2.04345 2.04967 2.07181 2.08111 2.08579 2.09298 2.11370 2.11849 2.13653 2.16178 2.18616 2.20735 2.21534 2.22976 2.27227 2.28351 2.30294 2.32244 2.32389 2.35596 2.37852 2.39998 2.40265 2.41212 2.42065 2.42796 2.44084 2.45426 2.46135 2.48280 2.50771 2.53627 2.55279 2.55707 2.59247 2.60061 2.60835 2.61879 2.64540 2.65199 2.66601 2.66744 2.68002 2.69807 2.69944 2.70565 2.72444 2.72796 2.73206 2.74013 2.74572 2.76188 2.76896 2.77198 2.78474 2.78926 2.79263 2.80088 2.80221 2.81052 2.83408 2.83892 2.84810 2.86099 2.86422 2.88284 2.89663 2.89784 2.90224 2.91380 2.92853 2.93125 2.94457 2.94902 2.96664 2.98601 2.99301 3.02954 3.03522 3.04694 3.07053 3.07832 3.10889 3.13744 3.15076 3.17990 3.18886 3.21144 3.28735 3.33012 3.34108 3.35712 3.37285 3.38531 3.39374 3.41170 3.42511 3.46888 3.49562 3.50130 3.52972 3.55001 3.58216 3.59520 3.64250 3.65473 3.75955 3.78666 3.81404 3.84870 3.88875 3.90825 3.96851 3.98081 3.99537 4.01832 4.03191 4.04024 4.05950 4.06956 4.10816 4.14820 4.16484 4.17160 4.20655 4.49365 4.83108 4.84243 4.88214 5.00005 5.02055 5.04435 5.13379 5.24948 5.43301 5.76668 5.81143 7.99585 17.29507 17.52282 17.54737 23.57661 23.63384 23.82725 23.85103 23.91389 23.91906 23.94489 23.95312 23.96190 23.96557 24.03552 24.07303 24.09006 24.09144 24.17871 24.19047 35.59275 35.65918 49.92916 50.02855 189.16629 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 S O O N N C C C C 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 -0.202879 -0.073347 -0.416081 0.431519 0.146234 -1.188410 0.047401 -0.212231 1.647820 -1.431700 -0.211935 0.122918 0.643441 0.272981 -0.428022 -0.381132 -0.331315 -0.411365 -0.016732 -0.413573 -0.102031 0.240201 0.229125 0.185919 0.188070 0.186427 0.161563 0.169737 0.169660 0.157730 0.165301 0.165429 0.163297 0.162235 0.163744 -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 19 20 21 S O O N N C C C C C C C C C C C C C C C C -0.202879 -0.073347 -0.416081 0.431519 0.146234 -1.188410 0.047401 0.257095 1.647820 -1.431700 0.348480 0.284481 0.813178 0.272981 -0.258361 -0.223402 -0.166014 -0.245936 0.146565 -0.251338 0.061714 -0.00000 1.79095528e+00 1.45440659e+00 -7.50451788e-01 3.56882854e+02 -1.15756915e+01 3.34869596e+02 -3.73945579e+01 1.85718739e+01 2.30629589e+02 -5.4843 -4.7279 -0.0017 0.0019 0.0019 7.0342 17.5319 28.4512 31.2785 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6174 28.4089 31.1378 39.1521 71.3460 81.8058 110.3128 129.0270 147.3281 182.7654 190.8437 232.3582 267.7142 324.9063 343.5572 357.9647 390.3242 402.7636 420.3317 432.6008 433.4881 480.3773 502.9056 516.1421 556.0150 573.9572 593.9057 622.9784 632.0739 649.2165 680.1401 708.0588 710.1951 724.7184 755.0823 762.0989 785.8589 796.7844 855.0070 862.9966 905.7005 934.4311 942.7204 953.7533 993.3175 995.6841 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6724,2.9748,-.7871;-.5762,1.6116,-1.0518;-1.5868,1.2299,1.4334;-2.1578,-.9298,1.0413;1.2343,.4795,-.0958;-2.4115,-1.9989,.1146;-1.7241,.2898,.6498;-1.4088,.4576,-.8414;2.9996,2.0624,-.066;2.5591,.7533,.2331;-2.4649,-1.1418,2.4624;-3.5346,-1.9564,-.7115;-1.5377,-3.0866,.0646;.679,1.5177,-.6157;4.2997,2.4798,.2051;3.4475,-.151,.8208;-3.7746,-3,-1.6051;-1.7868,-4.1303,-.8234;5.1713,1.5633,.7907;4.7477,.2621,1.0948;-2.9028,-4.0869,-1.6614;-.9312,-.4267,-1.2624;-2.325,.6696,-1.3916;-3.3758,-.6063,2.7455;-1.6398,-.787,3.0815;-2.6105,-2.2074,2.6293;-4.2103,-1.1107,-.6514;-.6685,-3.1018,.7124;4.6259,3.4862,-.0292;3.1134,-1.1554,1.0545;-4.6451,-2.9652,-2.2506;-1.1062,-4.9733,-.8666;6.1887,1.8646,1.0129;5.4435,-.4331,1.5513;-3.092,-4.8988,-2.3548; Gaussian 16 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H14N2O2S)] 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 0 284.24839999999983 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/mefenace #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 mefenacet CONF18 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 32 16 16 14 14 12 12 12 12 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 575 A 554 A 554 882 575 78 78 1701.5165689888 35 35 35 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 -0.0330208593 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.642840 0.000000 4.312430 2.709784 0.000000 5.767066 3.652524 2.268065 0.000000 2.626079 2.339599 3.295474 3.845234 0.000000 6.498366 4.214770 3.583940 1.437403 4.413498 0.000000 4.561801 2.441355 1.231574 1.352273 3.056833 2.448856 0.000000 3.979082 1.438467 2.408875 2.455658 2.746425 2.820220 1.533353 0.000000 1.764627 3.736496 4.896494 6.064490 2.371192 6.768065 5.095848 4.755084 0.000000 2.600403 3.495420 4.342383 5.073029 1.392183 5.682950 4.328333 4.121495 1.413220 0.000000 6.680038 4.847467 2.730410 1.469302 4.780967 2.499932 2.425648 3.819487 6.820603 5.813994 0.000000 7.171768 4.647341 4.306602 2.453897 5.390282 1.394834 3.189984 3.219129 7.698206 6.735563 3.446938 0.000000 6.911581 4.923739 4.528573 2.447492 4.519596 1.396076 3.431716 3.660387 6.864103 5.617567 3.223571 2.422225 0.000000 1.771797 1.332125 3.068430 4.096754 1.287098 4.738260 2.980637 2.352410 2.446218 2.199920 5.141217 5.461914 5.155177 0.000000 2.851733 5.109603 6.141728 7.350054 3.672575 8.068857 6.424915 6.145853 1.392102 2.451706 7.998172 9.049575 8.067128 3.835187 0.000000 3.937903 4.775324 5.256050 5.663463 2.477043 6.183969 5.193157 5.168887 2.426164 1.397290 6.215581 7.372705 5.834528 3.537347 2.833031 0.000000 8.126287 5.639350 5.649026 3.728735 6.282861 2.412005 4.484620 4.258523 8.595703 7.588293 4.659752 1.394792 2.792684 6.420510 9.924629 8.133907 0.000000 7.902528 5.872564 5.819407 3.722692 5.559440 2.411048 4.659553 4.603494 7.863417 6.622193 4.493113 2.791649 1.392883 6.166330 9.044140 6.777668 2.416560 0.000000 4.089539 6.035830 6.796738 7.745602 4.178535 8.405085 7.013431 6.869110 2.387354 2.791148 8.271895 9.509841 8.195081 4.707540 1.393727 2.431305 10.324369 9.134467 0.000000 4.512057 5.896947 6.416976 7.007878 3.716032 7.571511 6.487187 6.456847 2.764954 2.402923 7.474219 8.762490 7.195944 4.588839 2.431150 1.391528 9.516347 8.103915 1.401841 0.000000 8.459516 6.185203 6.291112 4.222208 6.357568 2.784844 5.087826 4.853503 8.671608 7.539818 5.086398 2.416758 2.417273 6.733042 9.923696 7.872646 1.394446 1.396219 10.155203 9.221744 0.000000 4.309812 2.079626 3.231277 2.657928 2.621383 2.561104 2.190509 1.089646 4.803945 3.976320 4.091178 3.069358 3.033743 2.606058 6.161409 4.856814 3.850225 3.826439 6.739118 6.187181 4.176518 0.000000 4.653821 2.015166 2.973078 2.916328 3.792657 3.065500 2.161620 1.089513 5.661106 5.147942 4.260768 2.970105 4.104808 3.216394 7.050702 6.236189 3.951369 4.863356 7.858479 7.508153 4.799091 1.778033 0.000000 7.126489 5.213014 2.879893 2.119476 5.523111 3.128972 2.814737 4.226829 7.461316 6.586618 1.093843 3.714618 4.088665 5.678905 8.653861 7.104126 4.981643 5.261235 9.032199 8.334883 5.635507 4.697961 4.455009 0.000000 6.331485 4.895760 2.605211 2.109760 4.467648 3.296437 2.660761 4.122052 6.288859 5.302554 1.090843 4.398206 3.794726 4.935371 7.363598 5.603207 5.605279 5.142745 7.560616 6.771142 5.914347 4.415995 4.753904 1.777394 0.000000 7.541237 5.680985 3.780722 2.087844 5.424795 2.531130 3.307593 4.537842 7.547783 6.421273 1.088440 3.475314 2.915682 5.935279 8.694630 6.648210 4.462476 4.036963 8.840538 7.911800 4.693387 4.597397 4.952433 1.778470 1.778869 0.000000 7.163477 4.558235 4.087524 2.666623 5.699285 2.147465 3.136202 3.216180 7.898977 7.076887 3.569808 1.084189 3.399977 5.551131 9.276041 7.856903 2.160823 3.875743 9.861285 9.229362 3.404081 3.404963 2.696613 3.534091 4.543907 3.811263 0.000000 6.682356 5.033603 4.486344 2.654072 4.135233 2.147497 3.552617 3.953715 6.382052 5.050729 3.183009 3.399077 1.084108 4.991991 7.489640 5.065682 3.876680 2.160331 7.474869 6.387362 3.405432 3.335425 4.625446 4.205990 3.451749 2.871508 4.285925 0.000000 3.091795 5.623323 6.769528 8.164862 4.532879 8.923643 7.141433 6.800721 2.161779 3.436382 8.826407 9.832584 9.011066 4.449355 1.083601 3.916631 10.729478 9.988221 2.160338 3.416599 10.802580 6.907409 7.622580 9.406008 8.197253 9.583814 9.979807 8.484264 0.000000 4.746198 5.070119 5.284438 5.276124 2.743528 5.667462 5.064977 5.162088 3.409188 2.150589 5.753339 6.925074 5.132514 3.982646 3.916955 1.083948 7.610597 6.032389 3.419870 2.163708 7.222522 4.717833 6.236251 6.728369 5.180541 6.029119 7.519978 4.267243 5.000554 0.000000 8.794068 6.240164 6.365872 4.600689 7.146826 3.393687 5.247807 4.916785 9.406938 8.479211 5.503715 2.149413 3.876980 7.149495 10.755797 9.101853 1.084301 3.400615 11.230266 10.480123 2.154325 4.605837 4.396920 5.668916 6.496755 5.341117 2.487119 4.960963 11.511123 8.625224 0.000000 8.420140 6.608751 6.633319 4.593063 5.983747 3.393190 5.511899 5.439373 8.185324 6.887522 5.254447 3.875960 2.147831 6.736684 9.269298 6.843839 3.399921 1.084313 9.213084 8.094741 2.155252 4.567148 5.796897 6.104827 5.779047 4.704686 4.960043 2.487385 10.252828 6.006052 4.297894 0.000000 4.986976 7.077514 7.812629 8.801896 5.262433 9.470835 8.076132 7.946105 3.372492 3.875149 9.274925 10.588441 9.225519 5.755828 2.144610 3.407860 11.392320 10.144941 1.084074 2.156629 11.190463 7.817905 8.927069 10.029233 8.520273 9.829505 10.943569 8.472146 2.481523 4.310310 12.302377 10.173713 0.000000 5.594894 6.869746 7.225232 7.634577 4.611117 8.137366 7.260117 7.312487 3.849115 3.385946 7.992226 9.383291 7.615001 5.585848 3.406588 2.144077 10.075939 8.460866 2.153616 1.084235 9.660824 6.968004 8.380086 8.901432 7.255347 8.317267 9.925082 6.721832 4.304261 2.489486 11.074549 8.328148 2.474723 0.000000 9.335414 7.100108 7.360522 5.306554 7.262674 3.869189 6.149786 5.814996 9.529128 8.401117 6.141197 3.399158 3.399081 7.643045 10.753279 8.682824 2.152480 2.153895 10.951501 9.999815 1.084348 5.085477 5.702938 6.672263 6.969168 5.684774 4.301401 4.302328 11.631068 8.009024 2.482268 2.482718 11.967295 10.394945 0.000000 C16H14N2O2S 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 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9677,-1.7026,-.8552;-.3298,-1.8573,-.9027;.5264,-1.8469,1.6682;2.2446,-.4248,1.2563;-1.2522,.1826,-.2233;3.1273,.2192,.3224;1.2297,-1.2296,.8676;.9898,-1.3474,-.6423;-3.5988,-.1371,-.3406;-2.5208,.7281,-.0466;2.5081,-.2734,2.6938;4.0895,-.5265,-.3584;3.0267,1.5968,.1199;-1.3419,-1.0363,-.6269;-4.9237,.2703,-.2119;-2.7856,2.0289,.3895;4.9441,.1076,-1.2602;3.8884,2.2265,-.7751;-5.1677,1.5716,.2235;-4.1084,2.4403,.5208;4.8452,1.4828,-1.4686;1.1284,-.3963,-1.1557;1.6652,-2.0891,-1.0674;2.933,-1.1922,3.1082;1.5824,-.0425,3.2226;3.2164,.5416,2.8313;4.1631,-1.5935,-.1805;2.2714,2.1603,.656;-5.7419,-.4022,-.4408;-1.962,2.6954,.6188;5.6893,-.4725,-1.793;3.808,3.2957,-.9368;-6.191,1.9124,.3331;-4.3228,3.4479,.8591;5.5119,1.9748,-2.168; 0.5598488 0.1502129 0.1388519 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= 554 RedAO= T EigKep= 1.19D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 8.13D-07 NBFU= 553 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= 570 570 570 570 570 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1276.59707705034 -1276.59707705 1 1.272320434892e+03 -6.396401347989e+03 2.146000623230e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246051501 LenY= 4245720301 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. PT1004.800S 2022-11-14T14:16:38.000 -88.88828 -19.18947 -19.10335 -14.35887 -14.32102 -10.30572 -10.28657 -10.24427 -10.22414 -10.21937 -10.21629 -10.19835 -10.18730 -10.18509 -10.18441 -10.18357 -10.18334 -10.18224 -10.18020 -10.17892 -10.17837 -7.97453 -5.93766 -5.93434 -5.92947 -1.11627 -1.05269 -0.97184 -0.95737 -0.86211 -0.85929 -0.81393 -0.77415 -0.75948 -0.75810 -0.75132 -0.73073 -0.69873 -0.63837 -0.62568 -0.62034 -0.60797 -0.59271 -0.56213 -0.54112 -0.52450 -0.51995 -0.50625 -0.49499 -0.48508 -0.47914 -0.46304 -0.46128 -0.44881 -0.44503 -0.44082 -0.43109 -0.42945 -0.42463 -0.40555 -0.40349 -0.39457 -0.38432 -0.38013 -0.37075 -0.36575 -0.36260 -0.35727 -0.34772 -0.32739 -0.31252 -0.30159 -0.28646 -0.27217 -0.26833 -0.25489 -0.24508 -0.23678 -0.03212 -0.03162 -0.02517 -0.02214 -0.01214 0.00190 0.00349 0.01176 0.01840 0.02035 0.02408 0.02601 0.03174 0.04057 0.04246 0.04582 0.04833 0.05095 0.05470 0.06201 0.06281 0.06639 0.06959 0.07284 0.07680 0.08006 0.08396 0.08962 0.09117 0.09269 0.10192 0.10321 0.10850 0.11244 0.11752 0.12141 0.12277 0.12557 0.12706 0.13183 0.13491 0.13674 0.14126 0.14353 0.14770 0.15057 0.15554 0.15774 0.15883 0.16339 0.16608 0.16805 0.17058 0.17482 0.17896 0.18296 0.18553 0.18711 0.18918 0.19269 0.19344 0.19837 0.20054 0.20207 0.20479 0.21084 0.21328 0.21428 0.21588 0.21761 0.22102 0.22213 0.22766 0.22917 0.23210 0.23394 0.23751 0.24032 0.24187 0.24472 0.24953 0.25145 0.25432 0.25593 0.26005 0.26425 0.26960 0.27356 0.27921 0.28126 0.28870 0.28937 0.29505 0.29826 0.30229 0.30403 0.31067 0.31369 0.31731 0.31974 0.32440 0.32831 0.33221 0.33433 0.33634 0.34044 0.34479 0.35044 0.35593 0.35751 0.36656 0.36948 0.37141 0.37753 0.38408 0.38746 0.39329 0.39806 0.41144 0.41403 0.42096 0.43212 0.44127 0.44709 0.46596 0.47139 0.48018 0.48810 0.49969 0.50762 0.51432 0.51990 0.52589 0.52834 0.53547 0.53926 0.54054 0.54361 0.55381 0.56133 0.56408 0.56763 0.57555 0.57924 0.58129 0.58347 0.59234 0.59333 0.59550 0.61139 0.61474 0.62266 0.63040 0.63802 0.64294 0.65162 0.66522 0.67511 0.67899 0.68204 0.68774 0.69451 0.69688 0.70012 0.70395 0.71138 0.71648 0.72314 0.72797 0.73200 0.73979 0.74431 0.74799 0.75662 0.76199 0.76623 0.77233 0.77752 0.78882 0.79744 0.81060 0.81409 0.81863 0.82554 0.82835 0.83233 0.83349 0.83676 0.84741 0.84977 0.85398 0.85991 0.87256 0.88054 0.88661 0.89963 0.90984 0.91551 0.91861 0.93186 0.94112 0.95038 0.95747 0.96173 0.96732 0.98921 1.00038 1.00264 1.01181 1.01431 1.02065 1.03155 1.03324 1.03858 1.03981 1.05601 1.06460 1.06855 1.07392 1.09038 1.09794 1.10882 1.12118 1.13720 1.14123 1.15226 1.16155 1.17030 1.19214 1.21037 1.22479 1.23813 1.25427 1.26143 1.27700 1.28992 1.29411 1.30078 1.31146 1.33366 1.33786 1.35533 1.39294 1.39930 1.41078 1.43747 1.44727 1.45647 1.48230 1.48451 1.49474 1.49938 1.50782 1.51171 1.51773 1.52639 1.54108 1.56338 1.56801 1.57062 1.57335 1.57559 1.57991 1.59033 1.60307 1.61265 1.62797 1.63390 1.64753 1.65202 1.65635 1.66125 1.66801 1.67661 1.68576 1.69460 1.70243 1.72619 1.73594 1.74194 1.74732 1.75338 1.75785 1.77112 1.77553 1.77986 1.80373 1.82558 1.83419 1.84519 1.87262 1.87676 1.88499 1.88779 1.89041 1.90083 1.90328 1.91198 1.91745 1.91900 1.92724 1.93643 1.94275 1.96013 1.96443 1.97262 1.98388 1.99445 2.00098 2.00736 2.01906 2.03170 2.03772 2.04345 2.04967 2.07181 2.08111 2.08579 2.09298 2.11370 2.11849 2.13653 2.16178 2.18616 2.20735 2.21534 2.22976 2.27227 2.28351 2.30294 2.32244 2.32389 2.35596 2.37852 2.39998 2.40265 2.41212 2.42065 2.42796 2.44084 2.45426 2.46135 2.48280 2.50771 2.53627 2.55279 2.55707 2.59247 2.60061 2.60835 2.61879 2.64540 2.65199 2.66601 2.66744 2.68002 2.69807 2.69944 2.70565 2.72444 2.72796 2.73206 2.74013 2.74572 2.76188 2.76896 2.77198 2.78474 2.78926 2.79263 2.80088 2.80221 2.81052 2.83408 2.83892 2.84810 2.86099 2.86422 2.88284 2.89663 2.89784 2.90224 2.91380 2.92853 2.93125 2.94457 2.94902 2.96664 2.98601 2.99301 3.02954 3.03522 3.04694 3.07053 3.07832 3.10889 3.13744 3.15076 3.17990 3.18886 3.21144 3.28735 3.33012 3.34108 3.35712 3.37285 3.38531 3.39374 3.41170 3.42511 3.46888 3.49562 3.50130 3.52972 3.55001 3.58216 3.59520 3.64250 3.65473 3.75955 3.78666 3.81404 3.84870 3.88875 3.90825 3.96851 3.98081 3.99537 4.01832 4.03191 4.04024 4.05950 4.06956 4.10816 4.14820 4.16484 4.17160 4.20655 4.49365 4.83108 4.84243 4.88214 5.00005 5.02055 5.04435 5.13379 5.24948 5.43301 5.76668 5.81143 7.99585 17.29507 17.52282 17.54737 23.57661 23.63384 23.82725 23.85103 23.91389 23.91906 23.94489 23.95312 23.96190 23.96557 24.03552 24.07303 24.09006 24.09144 24.17871 24.19047 35.59275 35.65918 49.92916 50.02855 189.16629 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 S O O N N C C C C 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 -0.202879 -0.073346 -0.416081 0.431519 0.146233 -1.188409 0.047401 -0.212231 1.647820 -1.431701 -0.211935 0.122918 0.643440 0.272981 -0.428022 -0.381132 -0.331315 -0.411365 -0.016732 -0.413573 -0.102030 0.240201 0.229125 0.185919 0.188070 0.186427 0.161563 0.169737 0.169660 0.157730 0.165301 0.165429 0.163297 0.162235 0.163744 -0.00000 4.5522 3.6967 -1.9075 6.1665 -96.6817 -126.5219 -131.3588 -3.8014 -3.0512 8.3435 21.5058 -8.3344 -13.1713 -3.8014 -3.0512 8.3435 -18.9744 31.4294 10.3722 16.3888 -2.3171 -26.2462 39.7991 6.8488 -9.2209 -13.6046 -7389.3851 -1613.4280 -975.9003 -89.5272 -193.0246 -22.0375 42.7560 45.6099 13.4110 -1507.2941 -1510.4702 -472.1326 3.0226 -62.8592 24.1474 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ13 APULGAR 2022-11-14T00:00:00.000 0 Wavefunction mefenacet CONF18 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1276.5970771 RMSD=5.661e-09 Dipole=-0.5716814,-2.2419457,-0.7299701 Quadrupole=10.032457,-2.0952962,-7.9371608,9.9767556,7.3603187,-2.9753507 PG=C01 [X(C16H14N2O2S1)] 0 1.6723588507 2.9747885488 -0.7871367027 0 -0.5762316088 1.6115626268 -1.051820289 0 -1.5867778271 1.2299393229 1.4333540641 0 -2.1578336936 -0.9297607674 1.0412980197 0 1.2343387922 0.4794984645 -0.0957929561 0 -2.4115138912 -1.9988982768 0.1146266064 0 -1.7240974386 0.289760628 0.6497841574 0 -1.4088495601 0.457587631 -0.8413976648 0 2.999563565 2.0624211905 -0.0660116589 0 2.559118303 0.7533205552 0.2330763983 0 -2.4649435881 -1.1417664591 2.4624197261 0 -3.5345849408 -1.9563638955 -0.7114864843 0 -1.5377133166 -3.0865564182 0.06461939 0 0.6789880265 1.5177027792 -0.6157338639 0 4.299666711 2.4797536718 0.2051208347 0 3.4474953016 -0.1509853764 0.8208150362 0 -3.7745629982 -3.0000295126 -1.6051407406 0 -1.7868265906 -4.1303275378 -0.8234167947 0 5.1712913403 1.5633266602 0.7907035006 0 4.7477467659 0.2620668601 1.0948282229 0 -2.9027593094 -4.086893169 -1.6614120927 0 -0.9311997984 -0.4266993114 -1.2623682345 0 -2.3250178214 0.6696479252 -1.3915832273 0 -3.3757815678 -0.606267199 2.7454501517 0 -1.6398230739 -0.7869824533 3.0814855114 0 -2.6104805448 -2.2074471962 2.6292912674 0 -4.2103375995 -1.1106579504 -0.6514461621 0 -0.6685475378 -3.1018438809 0.7123908662 0 4.6258618215 3.4861788275 -0.0291792738 0 3.1134489459 -1.1553522116 1.0544903501 0 -4.6451003797 -2.9652050257 -2.25063285 0 -1.1061899239 -4.9733003912 -0.8665971089 0 6.1886734171 1.8645885073 1.0129430581 0 5.443480884 -0.4330534116 1.5512574144 0 -3.0920101459 -4.8987783619 -2.354836057 Gaussian 16 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H14N2O2S)] 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 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6724,2.9748,-.7871;-.5762,1.6116,-1.0518;-1.5868,1.2299,1.4334;-2.1578,-.9298,1.0413;1.2343,.4795,-.0958;-2.4115,-1.9989,.1146;-1.7241,.2898,.6498;-1.4088,.4576,-.8414;2.9996,2.0624,-.066;2.5591,.7533,.2331;-2.4649,-1.1418,2.4624;-3.5346,-1.9564,-.7115;-1.5377,-3.0866,.0646;.679,1.5177,-.6157;4.2997,2.4798,.2051;3.4475,-.151,.8208;-3.7746,-3,-1.6051;-1.7868,-4.1303,-.8234;5.1713,1.5633,.7907;4.7477,.2621,1.0948;-2.9028,-4.0869,-1.6614;-.9312,-.4267,-1.2624;-2.325,.6696,-1.3916;-3.3758,-.6063,2.7454;-1.6398,-.787,3.0815;-2.6105,-2.2074,2.6293;-4.2103,-1.1107,-.6514;-.6685,-3.1018,.7124;4.6259,3.4862,-.0292;3.1134,-1.1554,1.0545;-4.6451,-2.9652,-2.2506;-1.1062,-4.9733,-.8666;6.1887,1.8646,1.0129;5.4435,-.4331,1.5513;-3.092,-4.8988,-2.3548; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/mefenace #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 mefenacet CONF18 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 32 16 16 14 14 12 12 12 12 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 575 A 554 A 554 882 575 78 78 1701.5165689888 35 35 35 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 -0.0330208593 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.642840 0.000000 4.312430 2.709784 0.000000 5.767066 3.652524 2.268065 0.000000 2.626079 2.339599 3.295474 3.845234 0.000000 6.498366 4.214770 3.583940 1.437403 4.413498 0.000000 4.561801 2.441355 1.231574 1.352273 3.056833 2.448856 0.000000 3.979082 1.438467 2.408875 2.455658 2.746425 2.820220 1.533353 0.000000 1.764627 3.736496 4.896494 6.064490 2.371192 6.768065 5.095848 4.755084 0.000000 2.600403 3.495420 4.342383 5.073029 1.392183 5.682950 4.328333 4.121495 1.413220 0.000000 6.680038 4.847467 2.730410 1.469302 4.780967 2.499932 2.425648 3.819487 6.820603 5.813994 0.000000 7.171768 4.647341 4.306602 2.453897 5.390282 1.394834 3.189984 3.219129 7.698206 6.735563 3.446938 0.000000 6.911581 4.923739 4.528573 2.447492 4.519596 1.396076 3.431716 3.660387 6.864103 5.617567 3.223571 2.422225 0.000000 1.771797 1.332125 3.068430 4.096754 1.287098 4.738260 2.980637 2.352410 2.446218 2.199920 5.141217 5.461914 5.155177 0.000000 2.851733 5.109603 6.141728 7.350054 3.672575 8.068857 6.424915 6.145853 1.392102 2.451706 7.998172 9.049575 8.067128 3.835187 0.000000 3.937903 4.775324 5.256050 5.663463 2.477043 6.183969 5.193157 5.168887 2.426164 1.397290 6.215581 7.372705 5.834528 3.537347 2.833031 0.000000 8.126287 5.639350 5.649026 3.728735 6.282861 2.412005 4.484620 4.258523 8.595703 7.588293 4.659752 1.394792 2.792684 6.420510 9.924629 8.133907 0.000000 7.902528 5.872564 5.819407 3.722692 5.559440 2.411048 4.659553 4.603494 7.863417 6.622193 4.493113 2.791649 1.392883 6.166330 9.044140 6.777668 2.416560 0.000000 4.089539 6.035830 6.796738 7.745602 4.178535 8.405085 7.013431 6.869110 2.387354 2.791148 8.271895 9.509841 8.195081 4.707540 1.393727 2.431305 10.324369 9.134467 0.000000 4.512057 5.896947 6.416976 7.007878 3.716032 7.571511 6.487187 6.456847 2.764954 2.402923 7.474219 8.762490 7.195944 4.588839 2.431150 1.391528 9.516347 8.103915 1.401841 0.000000 8.459516 6.185203 6.291112 4.222208 6.357568 2.784844 5.087826 4.853503 8.671608 7.539818 5.086398 2.416758 2.417273 6.733042 9.923696 7.872646 1.394446 1.396219 10.155203 9.221744 0.000000 4.309812 2.079626 3.231277 2.657928 2.621383 2.561104 2.190509 1.089646 4.803945 3.976320 4.091178 3.069358 3.033743 2.606058 6.161409 4.856814 3.850225 3.826439 6.739118 6.187181 4.176518 0.000000 4.653821 2.015166 2.973078 2.916328 3.792657 3.065500 2.161620 1.089513 5.661106 5.147942 4.260768 2.970105 4.104808 3.216394 7.050702 6.236189 3.951369 4.863356 7.858479 7.508153 4.799091 1.778033 0.000000 7.126489 5.213014 2.879893 2.119476 5.523111 3.128972 2.814737 4.226829 7.461316 6.586618 1.093843 3.714618 4.088665 5.678905 8.653861 7.104126 4.981643 5.261235 9.032199 8.334883 5.635507 4.697961 4.455009 0.000000 6.331485 4.895760 2.605211 2.109760 4.467648 3.296437 2.660761 4.122052 6.288859 5.302554 1.090843 4.398206 3.794726 4.935371 7.363598 5.603207 5.605279 5.142745 7.560616 6.771142 5.914347 4.415995 4.753904 1.777394 0.000000 7.541237 5.680985 3.780722 2.087844 5.424795 2.531130 3.307593 4.537842 7.547783 6.421273 1.088440 3.475314 2.915682 5.935279 8.694630 6.648210 4.462476 4.036963 8.840538 7.911800 4.693387 4.597397 4.952433 1.778470 1.778869 0.000000 7.163477 4.558235 4.087524 2.666623 5.699285 2.147465 3.136202 3.216180 7.898977 7.076887 3.569808 1.084189 3.399977 5.551131 9.276041 7.856903 2.160823 3.875743 9.861285 9.229362 3.404081 3.404963 2.696613 3.534091 4.543907 3.811263 0.000000 6.682356 5.033603 4.486344 2.654072 4.135233 2.147497 3.552617 3.953715 6.382052 5.050729 3.183009 3.399077 1.084108 4.991991 7.489640 5.065682 3.876680 2.160331 7.474869 6.387362 3.405432 3.335425 4.625446 4.205990 3.451749 2.871508 4.285925 0.000000 3.091795 5.623323 6.769528 8.164862 4.532879 8.923643 7.141433 6.800721 2.161779 3.436382 8.826407 9.832584 9.011066 4.449355 1.083601 3.916631 10.729478 9.988221 2.160338 3.416599 10.802580 6.907409 7.622580 9.406008 8.197253 9.583814 9.979807 8.484264 0.000000 4.746198 5.070119 5.284438 5.276124 2.743528 5.667462 5.064977 5.162088 3.409188 2.150589 5.753339 6.925074 5.132514 3.982646 3.916955 1.083948 7.610597 6.032389 3.419870 2.163708 7.222522 4.717833 6.236251 6.728369 5.180541 6.029119 7.519978 4.267243 5.000554 0.000000 8.794068 6.240164 6.365872 4.600689 7.146826 3.393687 5.247807 4.916785 9.406938 8.479211 5.503715 2.149413 3.876980 7.149495 10.755797 9.101853 1.084301 3.400615 11.230266 10.480123 2.154325 4.605837 4.396920 5.668916 6.496755 5.341117 2.487119 4.960963 11.511123 8.625224 0.000000 8.420140 6.608751 6.633319 4.593063 5.983747 3.393190 5.511899 5.439373 8.185324 6.887522 5.254447 3.875960 2.147831 6.736684 9.269298 6.843839 3.399921 1.084313 9.213084 8.094741 2.155252 4.567148 5.796897 6.104827 5.779047 4.704686 4.960043 2.487385 10.252828 6.006052 4.297894 0.000000 4.986976 7.077514 7.812629 8.801896 5.262433 9.470835 8.076132 7.946105 3.372492 3.875149 9.274925 10.588441 9.225519 5.755828 2.144610 3.407860 11.392320 10.144941 1.084074 2.156629 11.190463 7.817905 8.927069 10.029233 8.520273 9.829505 10.943569 8.472146 2.481523 4.310310 12.302377 10.173713 0.000000 5.594894 6.869746 7.225232 7.634577 4.611117 8.137366 7.260117 7.312487 3.849115 3.385946 7.992226 9.383291 7.615001 5.585848 3.406588 2.144077 10.075939 8.460866 2.153616 1.084235 9.660824 6.968004 8.380086 8.901432 7.255347 8.317267 9.925082 6.721832 4.304261 2.489486 11.074549 8.328148 2.474723 0.000000 9.335414 7.100108 7.360522 5.306554 7.262674 3.869189 6.149786 5.814996 9.529128 8.401117 6.141197 3.399158 3.399081 7.643045 10.753279 8.682824 2.152480 2.153895 10.951501 9.999815 1.084348 5.085477 5.702938 6.672263 6.969168 5.684774 4.301401 4.302328 11.631068 8.009024 2.482268 2.482718 11.967295 10.394945 0.000000 C16H14N2O2S 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 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9677,-1.7026,-.8552;-.3298,-1.8573,-.9027;.5264,-1.8469,1.6682;2.2446,-.4248,1.2563;-1.2522,.1826,-.2233;3.1273,.2192,.3224;1.2297,-1.2296,.8676;.9898,-1.3474,-.6423;-3.5988,-.1371,-.3406;-2.5208,.7281,-.0466;2.5081,-.2734,2.6938;4.0895,-.5265,-.3584;3.0267,1.5968,.1199;-1.3419,-1.0363,-.6269;-4.9237,.2703,-.2119;-2.7856,2.0289,.3895;4.9441,.1076,-1.2602;3.8884,2.2265,-.7751;-5.1677,1.5716,.2235;-4.1084,2.4403,.5208;4.8452,1.4828,-1.4686;1.1284,-.3963,-1.1557;1.6652,-2.0891,-1.0674;2.933,-1.1922,3.1082;1.5824,-.0425,3.2226;3.2164,.5416,2.8313;4.1631,-1.5935,-.1805;2.2714,2.1603,.656;-5.7419,-.4022,-.4408;-1.962,2.6954,.6188;5.6893,-.4725,-1.793;3.808,3.2957,-.9368;-6.191,1.9124,.3331;-4.3228,3.4479,.8591;5.5119,1.9748,-2.168; 0.5598488 0.1502129 0.1388519 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= 554 RedAO= T EigKep= 1.19D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 8.13D-07 NBFU= 553 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= 570 570 570 570 570 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1276.59707705034 -1276.59707705022 0.000000000115 -1276.59707705 2 1.272320435031e+03 -6.396401349020e+03 2.146000624122e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246051501 LenY= 4245720301 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 4.8047 258.05 0.0159 0.000 77 79 -0.40600 77 80 0.21620 77 82 0.15444 78 79 0.20066 78 80 -0.12334 78 82 0.44408 -1276.42050927 2 Singlet-A 5.0498 245.52 0.2417 0.000 77 79 0.14820 77 82 0.18935 78 79 0.57780 78 80 -0.19811 78 82 -0.20872 3 Singlet-A 5.0860 243.77 0.0029 0.000 78 79 0.25586 78 80 0.63942 4 Singlet-A 5.1209 242.11 0.0021 0.000 77 83 -0.25671 78 81 0.16812 78 83 0.61872 5 Singlet-A 5.2055 238.18 0.0061 0.000 75 79 0.21016 75 80 0.33511 75 81 -0.10352 76 80 0.26061 76 81 0.45198 78 81 0.15166 6 Singlet-A 5.3075 233.60 0.0287 0.000 74 80 -0.11126 76 79 0.17238 76 80 0.22952 76 81 -0.18202 77 81 0.12858 77 83 0.48883 78 81 0.24195 78 83 0.15871 7 Singlet-A 5.3089 233.54 0.0832 0.000 74 80 -0.16758 76 79 0.27522 76 80 0.41802 76 81 -0.16735 77 83 -0.29419 78 81 -0.19824 8 Singlet-A 5.3446 231.98 0.0010 0.000 76 81 -0.13919 77 83 -0.24425 78 81 0.58405 78 83 -0.25661 9 Singlet-A 5.3902 230.02 0.0029 0.000 77 79 0.33067 77 80 0.60844 10 Singlet-A 5.5052 225.21 0.1634 0.000 76 79 -0.21230 76 80 0.13888 77 79 0.37301 77 80 -0.19391 77 82 0.22004 78 82 0.37581 78 87 -0.11230 PT33321.800S 2022-11-14T14:39:56.000 -88.88828 -19.18947 -19.10335 -14.35887 -14.32102 -10.30572 -10.28657 -10.24427 -10.22414 -10.21937 -10.21629 -10.19835 -10.18730 -10.18509 -10.18441 -10.18357 -10.18334 -10.18224 -10.18020 -10.17892 -10.17837 -7.97453 -5.93766 -5.93434 -5.92947 -1.11627 -1.05269 -0.97184 -0.95737 -0.86211 -0.85929 -0.81393 -0.77415 -0.75948 -0.75810 -0.75132 -0.73073 -0.69873 -0.63837 -0.62568 -0.62034 -0.60797 -0.59271 -0.56213 -0.54112 -0.52450 -0.51995 -0.50625 -0.49499 -0.48508 -0.47914 -0.46304 -0.46128 -0.44881 -0.44503 -0.44082 -0.43109 -0.42945 -0.42463 -0.40555 -0.40349 -0.39457 -0.38432 -0.38013 -0.37075 -0.36575 -0.36260 -0.35727 -0.34772 -0.32739 -0.31252 -0.30159 -0.28646 -0.27217 -0.26833 -0.25489 -0.24508 -0.23678 -0.03212 -0.03162 -0.02517 -0.02214 -0.01214 0.00190 0.00349 0.01176 0.01840 0.02035 0.02408 0.02601 0.03174 0.04057 0.04246 0.04582 0.04833 0.05095 0.05470 0.06201 0.06281 0.06639 0.06959 0.07284 0.07680 0.08006 0.08396 0.08962 0.09117 0.09269 0.10192 0.10321 0.10850 0.11244 0.11752 0.12141 0.12277 0.12557 0.12706 0.13183 0.13491 0.13674 0.14126 0.14353 0.14770 0.15057 0.15554 0.15774 0.15883 0.16339 0.16608 0.16805 0.17058 0.17482 0.17896 0.18296 0.18553 0.18711 0.18918 0.19269 0.19344 0.19837 0.20054 0.20207 0.20479 0.21084 0.21328 0.21428 0.21588 0.21761 0.22102 0.22213 0.22766 0.22917 0.23210 0.23394 0.23751 0.24032 0.24187 0.24472 0.24953 0.25145 0.25432 0.25593 0.26005 0.26425 0.26960 0.27356 0.27921 0.28126 0.28870 0.28937 0.29505 0.29826 0.30229 0.30403 0.31067 0.31369 0.31731 0.31974 0.32440 0.32831 0.33221 0.33433 0.33634 0.34044 0.34479 0.35044 0.35593 0.35751 0.36656 0.36948 0.37141 0.37753 0.38408 0.38746 0.39329 0.39806 0.41144 0.41403 0.42096 0.43212 0.44127 0.44709 0.46596 0.47139 0.48018 0.48810 0.49969 0.50762 0.51432 0.51990 0.52589 0.52834 0.53547 0.53926 0.54054 0.54361 0.55381 0.56133 0.56408 0.56763 0.57555 0.57924 0.58129 0.58347 0.59234 0.59333 0.59550 0.61139 0.61474 0.62266 0.63040 0.63802 0.64294 0.65162 0.66522 0.67511 0.67899 0.68204 0.68774 0.69451 0.69688 0.70012 0.70395 0.71138 0.71648 0.72314 0.72797 0.73200 0.73979 0.74431 0.74799 0.75662 0.76199 0.76623 0.77233 0.77752 0.78882 0.79744 0.81060 0.81409 0.81863 0.82554 0.82835 0.83233 0.83349 0.83676 0.84741 0.84977 0.85398 0.85991 0.87256 0.88054 0.88661 0.89963 0.90984 0.91551 0.91861 0.93186 0.94112 0.95038 0.95747 0.96173 0.96732 0.98921 1.00038 1.00264 1.01181 1.01431 1.02065 1.03155 1.03324 1.03858 1.03981 1.05601 1.06460 1.06855 1.07392 1.09038 1.09794 1.10882 1.12118 1.13720 1.14123 1.15226 1.16155 1.17030 1.19214 1.21037 1.22479 1.23813 1.25427 1.26143 1.27700 1.28992 1.29411 1.30078 1.31146 1.33366 1.33786 1.35533 1.39294 1.39930 1.41078 1.43747 1.44727 1.45647 1.48230 1.48451 1.49474 1.49938 1.50782 1.51171 1.51773 1.52639 1.54108 1.56338 1.56801 1.57062 1.57335 1.57559 1.57991 1.59033 1.60307 1.61265 1.62797 1.63390 1.64753 1.65202 1.65635 1.66125 1.66801 1.67661 1.68576 1.69460 1.70243 1.72619 1.73594 1.74194 1.74732 1.75338 1.75785 1.77112 1.77553 1.77986 1.80373 1.82558 1.83419 1.84519 1.87262 1.87676 1.88499 1.88779 1.89041 1.90083 1.90328 1.91198 1.91745 1.91900 1.92724 1.93643 1.94275 1.96013 1.96443 1.97262 1.98388 1.99445 2.00098 2.00736 2.01906 2.03170 2.03772 2.04345 2.04967 2.07181 2.08111 2.08579 2.09298 2.11370 2.11849 2.13653 2.16178 2.18616 2.20735 2.21534 2.22976 2.27227 2.28351 2.30294 2.32244 2.32389 2.35596 2.37852 2.39998 2.40265 2.41212 2.42065 2.42796 2.44084 2.45426 2.46135 2.48280 2.50771 2.53627 2.55279 2.55707 2.59247 2.60061 2.60835 2.61879 2.64540 2.65199 2.66601 2.66744 2.68002 2.69807 2.69944 2.70565 2.72444 2.72796 2.73206 2.74013 2.74572 2.76188 2.76896 2.77198 2.78474 2.78926 2.79263 2.80088 2.80221 2.81052 2.83408 2.83892 2.84810 2.86099 2.86422 2.88284 2.89663 2.89784 2.90224 2.91380 2.92853 2.93125 2.94457 2.94902 2.96664 2.98601 2.99301 3.02954 3.03522 3.04694 3.07053 3.07832 3.10889 3.13744 3.15076 3.17990 3.18886 3.21144 3.28735 3.33012 3.34108 3.35712 3.37285 3.38531 3.39374 3.41170 3.42511 3.46888 3.49562 3.50130 3.52972 3.55001 3.58216 3.59520 3.64250 3.65473 3.75955 3.78666 3.81404 3.84870 3.88875 3.90825 3.96851 3.98081 3.99537 4.01832 4.03191 4.04024 4.05950 4.06956 4.10816 4.14820 4.16484 4.17160 4.20655 4.49365 4.83108 4.84243 4.88214 5.00005 5.02055 5.04435 5.13379 5.24948 5.43301 5.76668 5.81143 7.99585 17.29507 17.52282 17.54737 23.57661 23.63384 23.82725 23.85103 23.91389 23.91906 23.94489 23.95312 23.96190 23.96557 24.03552 24.07303 24.09006 24.09144 24.17871 24.19047 35.59275 35.65918 49.92916 50.02855 189.16629 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 S O O N N C C C C 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 -0.202879 -0.073347 -0.416081 0.431519 0.146234 -1.188410 0.047401 -0.212231 1.647820 -1.431700 -0.211935 0.122918 0.643441 0.272981 -0.428022 -0.381132 -0.331315 -0.411365 -0.016732 -0.413573 -0.102031 0.240201 0.229125 0.185919 0.188070 0.186427 0.161563 0.169737 0.169660 0.157730 0.165301 0.165429 0.163297 0.162235 0.163744 -0.00000 4.5522 3.6967 -1.9075 6.1665 -96.6817 -126.5219 -131.3588 -3.8014 -3.0512 8.3435 21.5058 -8.3344 -13.1713 -3.8014 -3.0512 8.3435 -18.9744 31.4294 10.3722 16.3888 -2.3171 -26.2462 39.7991 6.8488 -9.2209 -13.6045 -7389.3855 -1613.4280 -975.9003 -89.5272 -193.0245 -22.0375 42.7560 45.6099 13.4110 -1507.2942 -1510.4703 -472.1326 3.0226 -62.8592 24.1474 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ13 APULGAR 2022-11-14T00:00:00.000 0 Electronic spectrum mefenacet CONF18 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1276.5970771 RMSD=3.668e-09 PG=C01 [X(C16H14N2O2S1)] 0 1.6723588507 2.9747885488 -0.7871367027 0 -0.5762316088 1.6115626268 -1.051820289 0 -1.5867778271 1.2299393229 1.4333540641 0 -2.1578336936 -0.9297607674 1.0412980197 0 1.2343387922 0.4794984645 -0.0957929561 0 -2.4115138912 -1.9988982768 0.1146266064 0 -1.7240974386 0.289760628 0.6497841574 0 -1.4088495601 0.457587631 -0.8413976648 0 2.999563565 2.0624211905 -0.0660116589 0 2.559118303 0.7533205552 0.2330763983 0 -2.4649435881 -1.1417664591 2.4624197261 0 -3.5345849408 -1.9563638955 -0.7114864843 0 -1.5377133166 -3.0865564182 0.06461939 0 0.6789880265 1.5177027792 -0.6157338639 0 4.299666711 2.4797536718 0.2051208347 0 3.4474953016 -0.1509853764 0.8208150362 0 -3.7745629982 -3.0000295126 -1.6051407406 0 -1.7868265906 -4.1303275378 -0.8234167947 0 5.1712913403 1.5633266602 0.7907035006 0 4.7477467659 0.2620668601 1.0948282229 0 -2.9027593094 -4.086893169 -1.6614120927 0 -0.9311997984 -0.4266993114 -1.2623682345 0 -2.3250178214 0.6696479252 -1.3915832273 0 -3.3757815678 -0.606267199 2.7454501517 0 -1.6398230739 -0.7869824533 3.0814855114 0 -2.6104805448 -2.2074471962 2.6292912674 0 -4.2103375995 -1.1106579504 -0.6514461621 0 -0.6685475378 -3.1018438809 0.7123908662 0 4.6258618215 3.4861788275 -0.0291792738 0 3.1134489459 -1.1553522116 1.0544903501 0 -4.6451003797 -2.9652050257 -2.25063285 0 -1.1061899239 -4.9733003912 -0.8665971089 0 6.1886734171 1.8645885073 1.0129430581 0 5.443480884 -0.4330534116 1.5512574144 0 -3.0920101459 -4.8987783619 -2.354836057 Gaussian 16 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H14N2O2S)] 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 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6724,2.9748,-.7871;-.5762,1.6116,-1.0518;-1.5868,1.2299,1.4334;-2.1578,-.9298,1.0413;1.2343,.4795,-.0958;-2.4115,-1.9989,.1146;-1.7241,.2898,.6498;-1.4088,.4576,-.8414;2.9996,2.0624,-.066;2.5591,.7533,.2331;-2.4649,-1.1418,2.4624;-3.5346,-1.9564,-.7115;-1.5377,-3.0866,.0646;.679,1.5177,-.6157;4.2997,2.4798,.2051;3.4475,-.151,.8208;-3.7746,-3,-1.6051;-1.7868,-4.1303,-.8234;5.1713,1.5633,.7907;4.7477,.2621,1.0948;-2.9028,-4.0869,-1.6614;-.9312,-.4267,-1.2624;-2.325,.6696,-1.3916;-3.3758,-.6063,2.7454;-1.6398,-.787,3.0815;-2.6105,-2.2074,2.6293;-4.2103,-1.1107,-.6514;-.6685,-3.1018,.7124;4.6259,3.4862,-.0292;3.1134,-1.1554,1.0545;-4.6451,-2.9652,-2.2506;-1.1062,-4.9733,-.8666;6.1887,1.8646,1.0129;5.4435,-.4331,1.5513;-3.092,-4.8988,-2.3548; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/mefenace #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 mefenacet CONF18 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 32 16 16 14 14 12 12 12 12 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1079 A 953 A 953 1386 1079 78 78 1701.5165689888 35 35 35 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 -0.0330208593 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.642840 0.000000 4.312430 2.709784 0.000000 5.767066 3.652524 2.268065 0.000000 2.626079 2.339599 3.295474 3.845234 0.000000 6.498366 4.214770 3.583940 1.437403 4.413498 0.000000 4.561801 2.441355 1.231574 1.352273 3.056833 2.448856 0.000000 3.979082 1.438467 2.408875 2.455658 2.746425 2.820220 1.533353 0.000000 1.764627 3.736496 4.896494 6.064490 2.371192 6.768065 5.095848 4.755084 0.000000 2.600403 3.495420 4.342383 5.073029 1.392183 5.682950 4.328333 4.121495 1.413220 0.000000 6.680038 4.847467 2.730410 1.469302 4.780967 2.499932 2.425648 3.819487 6.820603 5.813994 0.000000 7.171768 4.647341 4.306602 2.453897 5.390282 1.394834 3.189984 3.219129 7.698206 6.735563 3.446938 0.000000 6.911581 4.923739 4.528573 2.447492 4.519596 1.396076 3.431716 3.660387 6.864103 5.617567 3.223571 2.422225 0.000000 1.771797 1.332125 3.068430 4.096754 1.287098 4.738260 2.980637 2.352410 2.446218 2.199920 5.141217 5.461914 5.155177 0.000000 2.851733 5.109603 6.141728 7.350054 3.672575 8.068857 6.424915 6.145853 1.392102 2.451706 7.998172 9.049575 8.067128 3.835187 0.000000 3.937903 4.775324 5.256050 5.663463 2.477043 6.183969 5.193157 5.168887 2.426164 1.397290 6.215581 7.372705 5.834528 3.537347 2.833031 0.000000 8.126287 5.639350 5.649026 3.728735 6.282861 2.412005 4.484620 4.258523 8.595703 7.588293 4.659752 1.394792 2.792684 6.420510 9.924629 8.133907 0.000000 7.902528 5.872564 5.819407 3.722692 5.559440 2.411048 4.659553 4.603494 7.863417 6.622193 4.493113 2.791649 1.392883 6.166330 9.044140 6.777668 2.416560 0.000000 4.089539 6.035830 6.796738 7.745602 4.178535 8.405085 7.013431 6.869110 2.387354 2.791148 8.271895 9.509841 8.195081 4.707540 1.393727 2.431305 10.324369 9.134467 0.000000 4.512057 5.896947 6.416976 7.007878 3.716032 7.571511 6.487187 6.456847 2.764954 2.402923 7.474219 8.762490 7.195944 4.588839 2.431150 1.391528 9.516347 8.103915 1.401841 0.000000 8.459516 6.185203 6.291112 4.222208 6.357568 2.784844 5.087826 4.853503 8.671608 7.539818 5.086398 2.416758 2.417273 6.733042 9.923696 7.872646 1.394446 1.396219 10.155203 9.221744 0.000000 4.309812 2.079626 3.231277 2.657928 2.621383 2.561104 2.190509 1.089646 4.803945 3.976320 4.091178 3.069358 3.033743 2.606058 6.161409 4.856814 3.850225 3.826439 6.739118 6.187181 4.176518 0.000000 4.653821 2.015166 2.973078 2.916328 3.792657 3.065500 2.161620 1.089513 5.661106 5.147942 4.260768 2.970105 4.104808 3.216394 7.050702 6.236189 3.951369 4.863356 7.858479 7.508153 4.799091 1.778033 0.000000 7.126489 5.213014 2.879893 2.119476 5.523111 3.128972 2.814737 4.226829 7.461316 6.586618 1.093843 3.714618 4.088665 5.678905 8.653861 7.104126 4.981643 5.261235 9.032199 8.334883 5.635507 4.697961 4.455009 0.000000 6.331485 4.895760 2.605211 2.109760 4.467648 3.296437 2.660761 4.122052 6.288859 5.302554 1.090843 4.398206 3.794726 4.935371 7.363598 5.603207 5.605279 5.142745 7.560616 6.771142 5.914347 4.415995 4.753904 1.777394 0.000000 7.541237 5.680985 3.780722 2.087844 5.424795 2.531130 3.307593 4.537842 7.547783 6.421273 1.088440 3.475314 2.915682 5.935279 8.694630 6.648210 4.462476 4.036963 8.840538 7.911800 4.693387 4.597397 4.952433 1.778470 1.778869 0.000000 7.163477 4.558235 4.087524 2.666623 5.699285 2.147465 3.136202 3.216180 7.898977 7.076887 3.569808 1.084189 3.399977 5.551131 9.276041 7.856903 2.160823 3.875743 9.861285 9.229362 3.404081 3.404963 2.696613 3.534091 4.543907 3.811263 0.000000 6.682356 5.033603 4.486344 2.654072 4.135233 2.147497 3.552617 3.953715 6.382052 5.050729 3.183009 3.399077 1.084108 4.991991 7.489640 5.065682 3.876680 2.160331 7.474869 6.387362 3.405432 3.335425 4.625446 4.205990 3.451749 2.871508 4.285925 0.000000 3.091795 5.623323 6.769528 8.164862 4.532879 8.923643 7.141433 6.800721 2.161779 3.436382 8.826407 9.832584 9.011066 4.449355 1.083601 3.916631 10.729478 9.988221 2.160338 3.416599 10.802580 6.907409 7.622580 9.406008 8.197253 9.583814 9.979807 8.484264 0.000000 4.746198 5.070119 5.284438 5.276124 2.743528 5.667462 5.064977 5.162088 3.409188 2.150589 5.753339 6.925074 5.132514 3.982646 3.916955 1.083948 7.610597 6.032389 3.419870 2.163708 7.222522 4.717833 6.236251 6.728369 5.180541 6.029119 7.519978 4.267243 5.000554 0.000000 8.794068 6.240164 6.365872 4.600689 7.146826 3.393687 5.247807 4.916785 9.406938 8.479211 5.503715 2.149413 3.876980 7.149495 10.755797 9.101853 1.084301 3.400615 11.230266 10.480123 2.154325 4.605837 4.396920 5.668916 6.496755 5.341117 2.487119 4.960963 11.511123 8.625224 0.000000 8.420140 6.608751 6.633319 4.593063 5.983747 3.393190 5.511899 5.439373 8.185324 6.887522 5.254447 3.875960 2.147831 6.736684 9.269298 6.843839 3.399921 1.084313 9.213084 8.094741 2.155252 4.567148 5.796897 6.104827 5.779047 4.704686 4.960043 2.487385 10.252828 6.006052 4.297894 0.000000 4.986976 7.077514 7.812629 8.801896 5.262433 9.470835 8.076132 7.946105 3.372492 3.875149 9.274925 10.588441 9.225519 5.755828 2.144610 3.407860 11.392320 10.144941 1.084074 2.156629 11.190463 7.817905 8.927069 10.029233 8.520273 9.829505 10.943569 8.472146 2.481523 4.310310 12.302377 10.173713 0.000000 5.594894 6.869746 7.225232 7.634577 4.611117 8.137366 7.260117 7.312487 3.849115 3.385946 7.992226 9.383291 7.615001 5.585848 3.406588 2.144077 10.075939 8.460866 2.153616 1.084235 9.660824 6.968004 8.380086 8.901432 7.255347 8.317267 9.925082 6.721832 4.304261 2.489486 11.074549 8.328148 2.474723 0.000000 9.335414 7.100108 7.360522 5.306554 7.262674 3.869189 6.149786 5.814996 9.529128 8.401117 6.141197 3.399158 3.399081 7.643045 10.753279 8.682824 2.152480 2.153895 10.951501 9.999815 1.084348 5.085477 5.702938 6.672263 6.969168 5.684774 4.301401 4.302328 11.631068 8.009024 2.482268 2.482718 11.967295 10.394945 0.000000 C16H14N2O2S 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 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9677,-1.7026,-.8552;-.3298,-1.8573,-.9027;.5264,-1.8469,1.6682;2.2446,-.4248,1.2563;-1.2522,.1826,-.2233;3.1273,.2192,.3224;1.2297,-1.2296,.8676;.9898,-1.3474,-.6423;-3.5988,-.1371,-.3406;-2.5208,.7281,-.0466;2.5081,-.2734,2.6938;4.0895,-.5265,-.3584;3.0267,1.5968,.1199;-1.3419,-1.0363,-.6269;-4.9237,.2703,-.2119;-2.7856,2.0289,.3895;4.9441,.1076,-1.2602;3.8884,2.2265,-.7751;-5.1677,1.5716,.2235;-4.1084,2.4403,.5208;4.8452,1.4828,-1.4686;1.1284,-.3963,-1.1557;1.6652,-2.0891,-1.0674;2.933,-1.1922,3.1082;1.5824,-.0425,3.2226;3.2164,.5416,2.8313;4.1631,-1.5935,-.1805;2.2714,2.1603,.656;-5.7419,-.4022,-.4408;-1.962,2.6954,.6188;5.6893,-.4725,-1.793;3.808,3.2957,-.9368;-6.191,1.9124,.3331;-4.3228,3.4479,.8591;5.5119,1.9748,-2.168; 0.5598488 0.1502129 0.1388519 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= 953 RedAO= T EigKep= 1.02D-06 NBF= 953 NBsUse= 951 1.00D-06 EigRej= 7.82D-07 NBFU= 951 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= 1044 1044 1044 1044 1044 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1276.60119788661 -1276.66640315917 -0.065205272566 -1276.66623891164 0.000164247536 -1276.66682054345 -0.000581631812 -1276.66684327678 -0.000022733336 -1276.66684624396 -0.000002967171 -1276.66684691565 -0.000000671699 -1276.66684694791 -0.000000032255 -1276.66684695491 -0.000000007003 -1276.66684695513 -0.000000000221 -1276.66684695512 0.000000000018 -1276.66684695514 -0.000000000020 -1276.66684695519 -0.000000000051 -1276.66684696 13 1.271990034503e+03 -6.396469987128e+03 2.146329892852e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244368673 LenY= 4243203353 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. PT30269.600S 2022-11-14T15:01:03.000 -88.88641 -19.18845 -19.10215 -14.35749 -14.31890 -10.30231 -10.28350 -10.24176 -10.22231 -10.21723 -10.21401 -10.19674 -10.18553 -10.18343 -10.18279 -10.18212 -10.18192 -10.18078 -10.17837 -10.17731 -10.17682 -7.97136 -5.93427 -5.93112 -5.92708 -1.11214 -1.04888 -0.96741 -0.95486 -0.86021 -0.85664 -0.80989 -0.77153 -0.75789 -0.75632 -0.74900 -0.72831 -0.69656 -0.63643 -0.62337 -0.61892 -0.60582 -0.59055 -0.56047 -0.53898 -0.52268 -0.51790 -0.50489 -0.49321 -0.48357 -0.47779 -0.46160 -0.45964 -0.44756 -0.44344 -0.43930 -0.42964 -0.42760 -0.42337 -0.40419 -0.40246 -0.39356 -0.38347 -0.37969 -0.36926 -0.36447 -0.36145 -0.35611 -0.34582 -0.32681 -0.31163 -0.29989 -0.28575 -0.27145 -0.26805 -0.25441 -0.24438 -0.23583 -0.03178 -0.03139 -0.02539 -0.02336 -0.01490 0.00072 0.00358 0.01065 0.01644 0.01868 0.02220 0.02444 0.03017 0.03846 0.04065 0.04394 0.04660 0.04949 0.05373 0.06025 0.06176 0.06512 0.06782 0.07155 0.07483 0.07815 0.08272 0.08746 0.08989 0.09076 0.09990 0.10180 0.10698 0.10998 0.11547 0.11930 0.12089 0.12314 0.12509 0.12964 0.13200 0.13447 0.13862 0.14099 0.14502 0.14732 0.15204 0.15369 0.15605 0.16015 0.16211 0.16466 0.16718 0.17070 0.17453 0.17748 0.18085 0.18348 0.18495 0.18626 0.18732 0.18973 0.19435 0.19647 0.19911 0.20497 0.20578 0.20680 0.20773 0.21190 0.21503 0.21619 0.22188 0.22292 0.22615 0.22820 0.23101 0.23442 0.23520 0.23764 0.24160 0.24453 0.24788 0.25076 0.25324 0.25640 0.25763 0.26400 0.26511 0.27015 0.27274 0.27934 0.28331 0.28585 0.28931 0.29362 0.29388 0.30144 0.30252 0.30575 0.30801 0.31058 0.31234 0.31679 0.31770 0.32054 0.32754 0.32884 0.33494 0.34171 0.34368 0.34406 0.34722 0.35474 0.35609 0.35950 0.36336 0.36836 0.37163 0.37413 0.38222 0.38655 0.38725 0.38861 0.39822 0.39857 0.40300 0.40962 0.41261 0.41798 0.42051 0.42764 0.43233 0.43249 0.43582 0.44087 0.44853 0.44877 0.45296 0.45932 0.46405 0.46605 0.46784 0.47452 0.47873 0.48483 0.48693 0.49222 0.49466 0.49856 0.50277 0.50534 0.51085 0.51963 0.52307 0.52655 0.53212 0.54005 0.54408 0.54774 0.55075 0.55377 0.55981 0.56095 0.56276 0.56395 0.56971 0.57197 0.57711 0.58020 0.58278 0.58755 0.58865 0.59417 0.60072 0.60309 0.60565 0.60879 0.61317 0.61550 0.62164 0.62386 0.62912 0.63228 0.63661 0.63864 0.64393 0.64844 0.65200 0.65756 0.66125 0.66281 0.66321 0.67293 0.67686 0.68453 0.69131 0.69525 0.70245 0.70756 0.71219 0.71886 0.72422 0.72655 0.73190 0.73301 0.73758 0.73909 0.74228 0.74748 0.75295 0.75803 0.75902 0.76416 0.77057 0.77250 0.77927 0.78004 0.78137 0.79077 0.79528 0.80362 0.80942 0.81675 0.82175 0.82429 0.82834 0.83096 0.83433 0.84999 0.85481 0.85901 0.86173 0.87434 0.89155 0.89329 0.89730 0.90439 0.90752 0.91907 0.92341 0.92711 0.93996 0.94407 0.95230 0.95591 0.96225 0.96552 0.97072 0.97544 0.98206 0.98912 0.99244 1.00164 1.00725 1.01307 1.01923 1.03004 1.04048 1.04776 1.05007 1.05696 1.06766 1.07125 1.07786 1.08646 1.08710 1.09195 1.09631 1.09893 1.10161 1.10541 1.11066 1.11901 1.12244 1.12652 1.12928 1.13776 1.14270 1.14980 1.15210 1.15564 1.15745 1.16785 1.17614 1.17759 1.18057 1.18580 1.19091 1.19452 1.20264 1.20695 1.20972 1.21344 1.21549 1.22413 1.22511 1.22802 1.23330 1.24119 1.24589 1.24686 1.25236 1.25645 1.26271 1.26995 1.27494 1.27892 1.28156 1.29009 1.29438 1.29671 1.30130 1.30255 1.31245 1.31667 1.31958 1.32709 1.33378 1.33872 1.34628 1.34856 1.35117 1.35703 1.36509 1.37032 1.37338 1.37915 1.38405 1.38702 1.39320 1.39948 1.40246 1.41369 1.41935 1.42020 1.42191 1.42558 1.43382 1.44152 1.44439 1.45049 1.45751 1.45863 1.46345 1.47390 1.48148 1.48267 1.49349 1.49472 1.49785 1.50309 1.51079 1.52801 1.52920 1.53585 1.54436 1.54783 1.55042 1.56100 1.56905 1.58044 1.58728 1.58896 1.59482 1.60478 1.61354 1.61837 1.62754 1.64106 1.64904 1.66051 1.66582 1.68216 1.69365 1.70327 1.70720 1.71694 1.72772 1.74096 1.74609 1.75837 1.76421 1.77313 1.77578 1.78352 1.80096 1.80673 1.81537 1.82467 1.84026 1.85852 1.86408 1.87534 1.88254 1.89523 1.91290 1.91731 1.93041 1.93669 1.94426 1.94815 1.96155 1.96480 1.97573 1.97812 1.98270 1.98935 2.00001 2.00757 2.01087 2.01460 2.01895 2.02393 2.04391 2.04568 2.05426 2.06035 2.06841 2.07967 2.08607 2.10369 2.11592 2.11713 2.12746 2.13226 2.13667 2.15241 2.15907 2.17475 2.18897 2.19786 2.20471 2.22749 2.23672 2.25139 2.26501 2.27573 2.30310 2.33995 2.34813 2.35982 2.36406 2.37326 2.38382 2.39464 2.40349 2.41023 2.41373 2.42806 2.44853 2.45067 2.48306 2.49154 2.50875 2.51973 2.53102 2.54443 2.55584 2.56203 2.57216 2.58214 2.58823 2.59490 2.62427 2.63817 2.64478 2.66054 2.66240 2.67841 2.70104 2.71228 2.71335 2.75158 2.76369 2.77511 2.78349 2.79235 2.79611 2.80506 2.80752 2.81017 2.81480 2.81610 2.81870 2.82911 2.83234 2.84339 2.85136 2.85949 2.86947 2.87359 2.88083 2.88506 2.89067 2.89378 2.89854 2.90084 2.90565 2.91209 2.91761 2.92516 2.93643 2.93916 2.95093 2.95717 2.96672 2.97351 2.98914 2.99987 3.01894 3.02681 3.03119 3.04151 3.05006 3.05391 3.06640 3.07495 3.08362 3.11276 3.11968 3.13264 3.15149 3.15823 3.15994 3.16683 3.18286 3.19609 3.19846 3.20893 3.22018 3.22556 3.22870 3.24124 3.24336 3.24838 3.25313 3.26126 3.26384 3.26610 3.27067 3.27452 3.28404 3.29156 3.29782 3.29995 3.31378 3.32093 3.33716 3.35200 3.36315 3.36480 3.37188 3.37762 3.38027 3.39672 3.39784 3.40289 3.41293 3.41960 3.42891 3.44136 3.45081 3.45993 3.47933 3.48771 3.49318 3.49668 3.51067 3.51362 3.52957 3.55410 3.56373 3.57563 3.58482 3.58692 3.60388 3.61466 3.61807 3.62842 3.63548 3.64440 3.64773 3.66970 3.67312 3.68644 3.68900 3.70824 3.71009 3.73053 3.74323 3.75311 3.76476 3.77226 3.77322 3.78296 3.78956 3.79597 3.79716 3.80231 3.81745 3.83467 3.83554 3.84634 3.85927 3.88943 3.90543 3.92822 3.95046 3.97063 3.97380 3.99454 4.00692 4.04026 4.06550 4.08843 4.09933 4.10297 4.13296 4.15096 4.15860 4.16382 4.17231 4.17709 4.18763 4.20878 4.21075 4.21877 4.23125 4.26430 4.27216 4.28698 4.29469 4.29939 4.30937 4.31101 4.31914 4.32603 4.32665 4.34120 4.34843 4.34990 4.36272 4.36679 4.38304 4.38665 4.39732 4.40475 4.41036 4.41813 4.42151 4.43627 4.44104 4.45562 4.46064 4.46963 4.47204 4.48821 4.51003 4.51262 4.53347 4.55170 4.55664 4.56150 4.57272 4.58034 4.59253 4.60021 4.60169 4.62321 4.63020 4.65589 4.66830 4.68533 4.69364 4.70740 4.73575 4.74555 4.75200 4.77276 4.79488 4.82070 4.83763 4.84136 4.86584 4.86792 4.89173 4.89329 4.90217 4.92036 4.94591 4.97638 4.99944 5.03082 5.03609 5.05002 5.05842 5.06503 5.11854 5.14612 5.17086 5.21887 5.27793 5.30657 5.32501 5.34753 5.37001 5.38105 5.39583 5.41182 5.44348 5.45848 5.48204 5.50923 5.52457 5.58860 5.63685 5.65354 5.66474 5.71268 5.76733 5.77604 5.81101 5.81821 5.88410 5.88752 5.90833 5.91480 5.94124 5.94527 5.95543 5.96368 5.99296 6.00258 6.04520 6.05756 6.12189 6.13689 6.29385 6.31677 6.34339 6.42013 6.57617 6.59954 6.64942 6.72359 6.93266 6.94031 7.07813 7.09298 7.09433 7.10138 7.12076 7.14430 7.15353 7.16470 7.17986 7.19784 7.21319 7.23221 7.25054 7.28478 7.29698 7.30621 7.31945 7.32432 7.32599 7.35229 7.35952 7.38420 7.39008 7.40271 7.40481 7.41328 7.41762 7.42604 7.44361 7.44560 7.44712 7.46826 7.48060 7.49392 7.51809 7.56920 7.58651 7.59933 7.62511 7.63093 7.63391 7.64884 7.65670 7.69363 7.74428 7.79402 7.85415 7.86050 7.87920 7.89963 7.91382 7.93699 7.94127 7.94653 7.95825 7.96948 7.97354 7.98125 7.98812 8.00765 8.02999 8.06099 8.10331 8.12431 8.14947 8.23432 8.24749 8.28197 8.30388 8.30623 8.40701 8.43344 8.44069 8.47277 8.48228 8.53268 8.59583 8.65049 8.71066 9.35934 9.38084 10.46626 10.57432 10.60823 10.68472 10.69963 10.87843 11.12334 11.26240 11.41284 11.43254 14.40961 14.44751 14.47348 14.49949 14.57133 14.68637 14.82783 14.98467 15.08309 15.12327 17.49159 17.96288 18.00069 23.97480 23.99775 24.37084 24.41516 24.88970 24.95421 24.95624 24.97966 25.05422 25.16857 25.34199 25.38192 25.39924 25.40125 25.77139 25.80089 36.19063 36.34907 50.27765 50.46238 189.68905 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 S O O N N C C C C 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 -0.388946 -0.533521 -0.862741 -0.208365 -0.841276 -0.122664 0.645323 0.320794 1.046100 -0.222130 -0.110923 0.080695 -0.070485 0.793385 -0.627143 0.189048 -0.163409 -0.300681 -0.271335 -0.368986 -0.317730 0.226924 0.191183 0.157680 0.172115 0.170393 0.157137 0.168118 0.158038 0.163705 0.157532 0.156006 0.151449 0.151193 0.153518 -0.00000 4.5488 3.5570 -1.9047 6.0804 -97.3114 -126.1636 -130.9585 -3.5423 -2.8772 8.3443 20.8331 -8.0191 -12.8140 -3.5423 -2.8772 8.3443 -16.0151 28.8979 9.7045 15.7989 -3.2279 -25.1431 38.4944 6.4333 -9.4640 -13.1332 -7415.2362 -1611.9181 -975.4872 -82.9485 -184.8485 -19.7122 42.5506 45.3531 14.0626 -1509.5458 -1509.0320 -470.6850 2.8863 -60.5435 23.9138 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ13 APULGAR 2022-11-14T00:00:00.000 0 Single Point mefenacet CONF18octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1276.666847 RMSD=2.530e-09 Dipole=-0.6013064,-2.1958156,-0.7345186 Quadrupole=9.6206633,-1.921813,-7.6988503,9.7102971,7.1818837,-3.078177 PG=C01 [X(C16H14N2O2S1)] 0 1.6723588507 2.9747885488 -0.7871367027 0 -0.5762316088 1.6115626268 -1.051820289 0 -1.5867778271 1.2299393229 1.4333540641 0 -2.1578336936 -0.9297607674 1.0412980197 0 1.2343387922 0.4794984645 -0.0957929561 0 -2.4115138912 -1.9988982768 0.1146266064 0 -1.7240974386 0.289760628 0.6497841574 0 -1.4088495601 0.457587631 -0.8413976648 0 2.999563565 2.0624211905 -0.0660116589 0 2.559118303 0.7533205552 0.2330763983 0 -2.4649435881 -1.1417664591 2.4624197261 0 -3.5345849408 -1.9563638955 -0.7114864843 0 -1.5377133166 -3.0865564182 0.06461939 0 0.6789880265 1.5177027792 -0.6157338639 0 4.299666711 2.4797536718 0.2051208347 0 3.4474953016 -0.1509853764 0.8208150362 0 -3.7745629982 -3.0000295126 -1.6051407406 0 -1.7868265906 -4.1303275378 -0.8234167947 0 5.1712913403 1.5633266602 0.7907035006 0 4.7477467659 0.2620668601 1.0948282229 0 -2.9027593094 -4.086893169 -1.6614120927 0 -0.9311997984 -0.4266993114 -1.2623682345 0 -2.3250178214 0.6696479252 -1.3915832273 0 -3.3757815678 -0.606267199 2.7454501517 0 -1.6398230739 -0.7869824533 3.0814855114 0 -2.6104805448 -2.2074471962 2.6292912674 0 -4.2103375995 -1.1106579504 -0.6514461621 0 -0.6685475378 -3.1018438809 0.7123908662 0 4.6258618215 3.4861788275 -0.0291792738 0 3.1134489459 -1.1553522116 1.0544903501 0 -4.6451003797 -2.9652050257 -2.25063285 0 -1.1061899239 -4.9733003912 -0.8665971089 0 6.1886734171 1.8645885073 1.0129430581 0 5.443480884 -0.4330534116 1.5512574144 0 -3.0920101459 -4.8987783619 -2.354836057