Gaussian 16 GINC-DEPAZ12 APULGAR Optimization mefenacet CONF15 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:1.6411,2.8973,.7389;-.7056,1.7935,1.1062;-1.9051,1.4653,-1.2775;-2.3217,-.715,-.9112;.8976,.5086,.0463;-2.2639,-1.8496,-.0566;-1.9506,.517,-.5123;-1.6119,.7072,.9624;2.8026,1.877,-.0647;2.2085,.6382,-.3546;-2.6121,-.9262,-2.3223;-1.2251,-2.7632,-.2003;-3.2495,-2.058,.8997;.4958,1.5853,.6081;4.1164,2.158,-.4079;2.9522,-.3403,-1.0068;-1.1709,-3.8792,.6206;-3.1823,-3.1698,1.7288;4.8405,1.1715,-1.0587;4.263,-.0643,-1.3539;-2.1456,-4.0816,1.5897;-2.5101,1.0007,1.5074;-1.2018,-.1859,1.4335;-1.7187,-.8219,-2.9399;-3.3611,-.2176,-2.6739;-3.0091,-1.9288,-2.4532;-.4578,-2.5943,-.9458;-4.0639,-1.3507,.9974;4.5674,3.1149,-.1798;2.5013,-1.2974,-1.2361;-.3601,-4.5874,.5088;-3.9465,-3.3261,2.4789;5.8674,1.3649,-1.3393;4.8493,-.8181,-1.863;-2.0975,-4.9508,2.2328; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4393040/Gau-9556.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4393040/" 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 CONF15 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 1.7424 1.7465 1.422 1.3171 1.2194 1.4217 1.3471 1.456 1.377 1.2792 1.3908 1.389 1.525 1.0908 1.0898 1.4041 1.3866 1.3915 1.0911 1.0894 1.0863 1.3864 1.0831 1.3885 1.083 1.386 1.0822 1.3837 1.0825 1.3893 1.0823 1.3876 1.0822 1.3957 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 87.8642 114.9841 122.7309 118.3541 118.3323 110.3446 119.5048 120.3139 120.1717 122.3917 120.1045 117.4886 109.5447 105.5892 110.0251 109.5023 113.5415 108.3249 109.2543 128.8391 121.9061 115.1994 125.3898 119.4105 111.8042 110.8297 108.878 108.5461 108.6192 108.0682 119.7884 119.8559 120.3529 119.7885 119.8475 120.3636 116.814 117.3366 125.8482 117.8431 121.4536 120.7032 118.9224 119.8898 121.1877 120.1857 119.6605 120.1513 120.1666 119.6891 120.1425 120.8848 119.3704 119.7447 121.0329 119.4912 119.4759 119.8886 120.0185 120.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.0115 179.7281 179.8186 0.196 -67.6999 174.4714 57.7853 179.1752 -1.2384 -102.5664 78.5541 68.5266 -110.3528 174.2474 -7.1721 3.1525 -178.2669 -104.6677 134.0848 15.3472 66.8228 -54.4247 -173.1622 0.3004 -179.5006 -0.3152 -179.8997 -179.3191 1.2869 -0.4381 -179.8321 -179.9943 -0.2389 1.1338 -179.1108 -27.6381 87.7186 -151.0751 153.7474 -90.8959 30.3104 -0.1575 179.6562 -179.9186 -0.1049 -179.5187 0.3689 0.1917 -179.9207 179.772 -0.0691 -0.0213 -179.8624 -0.3967 -179.8277 178.9943 -0.4368 -0.9983 179.4843 179.2475 -0.2699 -0.1563 179.9073 179.9552 0.0188 0.0548 -179.8996 179.8938 -0.0606 0.5319 -179.653 179.9601 -0.2248 0.1682 -179.6467 179.6834 -0.1315 0.036 179.9904 179.9721 -0.0734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1738.1727545675 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= 1.06D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 7.11D-07 NBFU= 553 Berny optimization. local minimum Step number 34 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00210 0.00334 0.00624 0.01794 0.01928 0.01976 0.02105 0.02161 0.02198 0.02205 0.02221 0.02229 0.02233 0.02240 0.02243 0.02245 0.02246 0.02247 0.02254 0.02262 0.02271 0.02288 0.02427 0.02722 0.02795 0.03925 0.04103 0.06188 0.06936 0.07500 0.07625 0.11294 0.13470 0.15127 0.15787 0.15871 0.15993 0.15998 0.16000 0.16001 0.16005 0.16006 0.16034 0.16120 0.16858 0.20886 0.21489 0.22000 0.22004 0.22445 0.22702 0.23661 0.23883 0.24204 0.24885 0.25212 0.25472 0.25808 0.26414 0.27542 0.29091 0.30980 0.31443 0.34512 0.34720 0.34758 0.34868 0.35165 0.35622 0.35641 0.35691 0.35718 0.35727 0.35731 0.35734 0.35748 0.35816 0.36108 0.38170 0.40177 0.40842 0.42956 0.43133 0.43402 0.45331 0.45743 0.47009 0.47591 0.47606 0.47774 0.47887 0.48319 0.48622 0.52671 0.53838 0.63682 0.70063 0.93849 -4.37055697e-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 3.33467 3.34820 2.71831 2.51735 2.32733 2.71632 2.55543 2.77657 2.63085 2.43227 2.63819 2.63585 2.89763 2.05888 2.05913 2.67060 2.63069 2.64050 2.06139 2.06706 2.05686 2.63217 2.04867 2.63577 2.04882 2.63376 2.04771 2.62961 2.04837 2.63847 2.04906 2.63512 2.04903 2.64910 2.04860 2.04891 2.04912 1.52774 2.02750 2.14212 2.07066 2.06829 1.92555 2.08530 2.09583 2.10191 2.14127 2.10862 2.03329 1.92736 1.83044 1.91856 1.91720 1.95735 1.90867 1.90817 2.24850 2.12651 2.01393 2.18594 2.08331 1.92184 1.93228 1.89390 1.90053 1.90982 1.90530 2.08829 2.08449 2.11036 2.08884 2.08613 2.10821 2.02492 2.04938 2.20885 2.05870 2.11467 2.10981 2.07694 2.08796 2.11829 2.09704 2.08943 2.09669 2.09612 2.08923 2.09781 2.10896 2.08326 2.09097 2.11196 2.08539 2.08583 2.09407 2.09441 2.09471 0.00186 3.14125 3.13425 -0.00002 -1.22339 2.99538 0.94535 3.07853 -0.07115 -1.88330 1.27598 1.32930 -1.79461 -3.06046 0.07739 0.01022 -3.13512 -2.34545 1.83510 -0.25554 0.86411 -1.23852 2.95402 0.00342 -3.13626 -0.00187 -3.13527 -3.13139 0.02009 -0.00754 -3.13924 3.13863 -0.00412 0.01488 -3.12786 -0.32481 1.68574 -2.47110 2.82045 -1.45218 0.67416 -0.00341 3.13639 3.14021 -0.00317 -3.13667 0.00289 0.00247 -3.14116 -3.14154 0.00088 0.00203 -3.13873 -0.00292 -3.13634 3.12863 -0.00479 -0.01178 3.13683 3.13098 -0.00359 -0.00070 3.14012 -3.14027 0.00055 -0.00034 -3.14105 3.14041 -0.00030 0.00598 -3.13699 3.13936 -0.00361 0.00141 -3.13880 3.13595 -0.00426 -0.00034 3.14037 -3.14116 -0.00045 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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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0.00002 -0.00004 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00005 -0.00000 -0.00000 -0.00003 0.00001 0.00032 -0.00038 -0.00141 0.00093 -0.00008 0.00026 -0.00007 -0.00020 0.00036 -0.00036 -0.00000 0.00008 -0.00028 0.00008 -0.00019 -0.00006 0.00036 -0.00007 0.00004 0.00004 0.00005 -0.00000 -0.00005 -0.00077 0.00054 -0.00045 0.00048 -0.00000 0.00020 0.00003 -0.00005 0.00002 0.00020 -0.00027 0.00007 0.00013 0.00010 -0.00023 0.00000 -0.00010 0.00010 0.00003 -0.00012 0.00009 0.00011 0.00001 -0.00012 -0.00009 0.00004 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00006 -0.00001 0.00008 0.00029 0.00014 0.00030 -0.00014 0.00334 0.00368 0.00337 -0.00083 -0.00035 -0.01129 -0.01088 0.00174 0.00215 0.01188 0.01331 -0.00124 0.00018 -0.02944 -0.02988 -0.03017 -0.01691 -0.01736 -0.01764 0.00032 0.00036 -0.00007 -0.00057 0.00040 0.00035 -0.00001 -0.00005 -0.00032 -0.00021 0.00009 0.00019 -0.00008 -0.00048 -0.00020 -0.00147 -0.00187 -0.00159 -0.00042 -0.00046 -0.00028 -0.00032 0.00061 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-0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 3.33466 3.34821 2.71830 2.51735 2.32732 2.71631 2.55544 2.77657 2.63084 2.43227 2.63820 2.63586 2.89763 2.05888 2.05913 2.67060 2.63069 2.64050 2.06139 2.06707 2.05686 2.63217 2.04867 2.63577 2.04882 2.63376 2.04771 2.62961 2.04837 2.63847 2.04905 2.63512 2.04903 2.64910 2.04860 2.04891 2.04912 1.52774 2.02751 2.14211 2.07065 2.06830 1.92555 2.08531 2.09583 2.10191 2.14127 2.10862 2.03329 1.92736 1.83043 1.91856 1.91721 1.95734 1.90866 1.90818 2.24850 2.12650 2.01393 2.18594 2.08331 1.92183 1.93230 1.89390 1.90054 1.90982 1.90530 2.08830 2.08449 2.11036 2.08884 2.08614 2.10821 2.02492 2.04937 2.20886 2.05870 2.11467 2.10981 2.07694 2.08796 2.11829 2.09704 2.08943 2.09669 2.09613 2.08923 2.09781 2.10896 2.08326 2.09097 2.11196 2.08539 2.08584 2.09407 2.09441 2.09471 0.00189 3.14126 3.13423 -0.00004 -1.22335 2.99541 0.94538 3.07850 -0.07117 -1.88342 1.27584 1.32930 -1.79463 -3.06032 0.07754 0.01024 -3.13508 -2.34564 1.83491 -0.25573 0.86403 -1.23861 2.95393 0.00342 -3.13627 -0.00185 -3.13526 -3.13140 0.02009 -0.00754 -3.13923 3.13864 -0.00411 0.01488 -3.12787 -0.32470 1.68585 -2.47100 2.82055 -1.45208 0.67425 -0.00343 3.13638 3.14020 -0.00317 -3.13665 0.00290 0.00247 -3.14117 -3.14153 0.00089 0.00203 -3.13874 -0.00292 -3.13634 3.12862 -0.00479 -0.01178 3.13683 3.13098 -0.00359 -0.00071 3.14011 -3.14027 0.00056 -0.00034 -3.14105 3.14041 -0.00030 0.00598 -3.13699 3.13936 -0.00361 0.00141 -3.13881 3.13595 -0.00427 -0.00034 3.14037 -3.14116 -0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001136 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.410460e-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 1.3961 1.3948 1.5334 1.0895 1.0896 1.4132 1.3921 1.3973 1.0908 1.0938 1.0884 1.3929 1.0841 1.3948 1.0842 1.3937 1.0836 1.3915 1.0839 1.3962 1.0843 1.3944 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 87.5329 116.1672 122.7345 118.6399 118.5043 110.3258 119.479 120.0824 120.4307 122.6857 120.815 116.499 110.4298 104.8763 109.9251 109.8474 112.1477 109.3586 109.3303 128.8297 121.8399 115.3898 125.2451 119.365 110.1133 110.7117 108.5124 108.8926 109.4249 109.1659 119.6504 119.4325 120.9147 119.6819 119.5267 120.7914 116.0197 117.4208 126.558 117.9546 121.1619 120.8834 118.9997 119.6311 121.3692 120.1515 119.7155 120.1314 120.099 119.7039 120.1959 120.8343 119.3619 119.8037 121.0063 119.4841 119.5095 119.9813 120.0007 120.018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.1068 179.9802 179.5795 -0.0013 -70.0949 171.6228 54.1644 176.3865 -4.0767 -107.905 73.1081 76.1634 -102.8235 -175.3514 4.4341 0.5854 -179.6291 -134.3845 105.1437 -14.6411 49.5096 -70.9622 169.253 0.1958 -179.6947 -0.1069 -179.6379 -179.4155 1.1514 -0.4322 -179.8653 179.83 -0.2361 0.8528 -179.2133 -18.6102 96.586 -141.5836 161.6 -83.2038 38.6266 -0.1952 179.7022 179.9209 -0.1817 -179.7182 0.1655 0.1413 -179.975 -179.997 0.0503 0.1165 -179.8361 -0.1674 -179.699 179.2572 -0.2744 -0.6749 179.7272 179.392 -0.2059 -0.0402 179.9156 -179.9243 0.0315 -0.0194 -179.9689 179.9324 -0.0171 0.3424 -179.7365 179.872 -0.2069 0.081 -179.8401 179.6769 -0.2442 -0.0197 179.9298 -179.9753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0340507573 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 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8.471882 10.943867 2.481523 4.310311 10.173516 12.302679 0.000000 5.594899 6.869749 7.225097 7.634733 4.611121 8.137462 7.260108 7.312488 3.849114 3.385950 7.992414 7.614928 9.383482 5.585852 3.406589 2.144078 8.460757 10.076085 2.153617 1.084235 9.660832 8.380088 6.967986 7.255576 8.901652 8.317417 6.721642 9.925362 4.304261 2.489486 8.327908 11.074749 2.474722 0.000000 9.335515 7.100107 7.360563 5.306562 7.262632 3.869187 6.149823 5.815005 9.529207 8.401118 6.141147 3.399082 3.399158 7.643070 10.753382 8.682785 2.153894 2.152483 10.951571 9.999818 1.084348 5.702931 5.085481 6.969126 6.672203 5.684685 4.302323 4.301404 11.631210 8.008913 2.482715 2.482278 11.967383 10.394923 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,-1.8572,-.903;-.5262,-1.8469,1.668;-2.2446,-.4251,1.2563;1.2522,.1827,-.2235;-3.1273,.2191,.3224;-1.2296,-1.2296,.8674;-.9898,-1.3473,-.6425;3.5988,-.1371,-.3405;2.5208,.7282,-.0466;-2.5082,-.2737,2.6938;-3.0266,1.5967,.12;-4.0898,-.5265,-.3583;1.3419,-1.0362,-.6271;4.9237,.2703,-.2117;2.7856,2.029,.3894;-3.8882,2.2265,-.775;-4.9443,.1077,-1.26;5.1677,1.5715,.2237;4.1084,2.4403,.5209;-4.8452,1.483,-1.4683;-1.6653,-2.0889,-1.0676;-1.1284,-.3961,-1.1558;-1.5824,-.0429,3.2226;-2.933,-1.1926,3.1081;-3.2165,.5412,2.8314;-2.2711,2.1601,.6559;-4.1635,-1.5934,-.1804;5.7419,-.4023,-.4405;1.962,2.6955,.6186;-3.8077,3.2957,-.9367;-5.6897,-.4722,-1.7927;6.191,1.9123,.3335;4.3229,3.4478,.8592;-5.5119,1.9751,-2.1677; 0.5598702 0.1502123 0.1388504 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 -1.49060487e+00 1.62812044e+00 -7.02896862e-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 0.000286781 0.014376209 0.005356120 -0.006507302 0.008589781 0.007959846 0.000265192 0.015074659 -0.011803806 -0.000437818 0.001654820 -0.000890611 -0.004038787 -0.011416606 -0.002774129 -0.000461341 -0.004439649 0.002374916 -0.001431708 -0.008551793 0.007917703 -0.007470048 -0.006330526 0.004625924 0.004733841 0.001718188 -0.001003207 0.003412146 -0.003530301 -0.002641441 -0.002905765 -0.002520976 -0.007839707 0.003943033 -0.000030323 -0.003481196 -0.004018265 0.002873521 0.001177707 0.001695030 0.001773719 0.000932599 0.002361778 0.004193235 0.000797185 -0.001732645 -0.004770454 -0.001381486 0.003571495 -0.002998270 -0.000424380 -0.003427035 -0.000659504 0.003272895 0.005223509 0.000522509 -0.001362059 0.003256464 -0.003366776 -0.002470603 0.000276528 -0.004088153 0.002864866 -0.000102646 0.000909356 -0.000793390 0.000848434 0.000297279 -0.001490756 0.002170644 0.001137959 -0.000081797 -0.000421670 0.002320342 0.000528075 -0.000396897 -0.001884261 0.000700903 0.000009987 0.000845746 -0.000706871 -0.000339016 0.001090634 -0.000492856 0.000097726 0.001107218 0.000331456 -0.000858045 -0.000785467 0.000041635 0.001131070 -0.000980093 -0.000102642 -0.001144615 -0.000164903 0.001027433 0.001466030 0.000294099 -0.000414401 0.000892022 -0.001058232 -0.000733041 0.000051893 -0.001202987 0.000979112 0.015074659 0.003941332 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1276.59598512072 -1276.59706513336 -0.001080012634 -1276.59705584148 0.000009291880 -1276.59707657096 -0.000020729481 -1276.59707683320 -0.000000262240 -1276.59707700138 -0.000000168181 -1276.59707701067 -0.000000009289 -1276.59707701194 -0.000000001270 -1276.59707701210 -0.000000000158 -1276.59707701208 0.000000000015 -1276.59707701211 -0.000000000031 -1276.59707701203 0.000000000080 -1276.59707701 12 1.272320401042e+03 -6.396403476392e+03 2.146001763265e+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) PT218084.400S 2022-11-14T13:56:22.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 -0.186553 -0.073204 -0.418448 0.365745 0.161825 -1.029506 0.094478 -0.216810 1.708741 -1.595886 -0.211931 0.382896 0.317358 0.122773 -0.181258 -0.307995 -0.482305 -0.346105 -0.004147 -0.534371 -0.050293 0.229168 0.234816 0.187469 0.184773 0.183962 0.170877 0.157944 0.168006 0.159890 0.163182 0.163051 0.161070 0.159506 0.161281 -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 -10.18510 -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 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2.32389 2.35596 2.37854 2.39998 2.40265 2.41212 2.42065 2.42796 2.44084 2.45427 2.46135 2.48279 2.50770 2.53627 2.55279 2.55708 2.59247 2.60061 2.60835 2.61878 2.64540 2.65199 2.66602 2.66746 2.68002 2.69807 2.69945 2.70565 2.72444 2.72795 2.73206 2.74013 2.74571 2.76188 2.76896 2.77198 2.78475 2.78926 2.79263 2.80088 2.80220 2.81052 2.83408 2.83893 2.84809 2.86099 2.86421 2.88284 2.89662 2.89783 2.90223 2.91382 2.92854 2.93125 2.94458 2.94902 2.96662 2.98601 2.99301 3.02955 3.03520 3.04693 3.07052 3.07832 3.10888 3.13744 3.15076 3.17990 3.18887 3.21144 3.28733 3.33011 3.34109 3.35712 3.37285 3.38530 3.39375 3.41169 3.42510 3.46889 3.49562 3.50129 3.52971 3.55001 3.58216 3.59520 3.64250 3.65474 3.75954 3.78667 3.81403 3.84870 3.88874 3.90825 3.96852 3.98081 3.99537 4.01832 4.03190 4.04024 4.05951 4.06955 4.10815 4.14819 4.16484 4.17160 4.20654 4.49364 4.83107 4.84243 4.88214 5.00003 5.02054 5.04435 5.13379 5.24949 5.43302 5.76669 5.81143 7.99585 17.29508 17.52283 17.54737 23.57661 23.63384 23.82725 23.85102 23.91391 23.91906 23.94489 23.95312 23.96190 23.96557 24.03551 24.07304 24.09006 24.09143 24.17871 24.19047 35.59274 35.65917 49.92916 50.02855 189.16628 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 -0.202877 -0.073363 -0.416059 0.431551 0.146234 -1.188698 0.047409 -0.212251 1.648090 -1.431846 -0.211940 0.643438 0.123103 0.272948 -0.427950 -0.381237 -0.411410 -0.331314 -0.016735 -0.413586 -0.101966 0.229126 0.240205 0.188070 0.185920 0.186438 0.169739 0.161561 0.169661 0.157729 0.165429 0.165302 0.163297 0.162235 0.163744 -0.00000 -1.79114274e+00 1.45431333e+00 -7.50094507e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5526 3.6965 -1.9065 6.1665 -96.6796 -126.5221 -131.3586 3.8021 3.0518 8.3409 21.5072 -8.3353 -13.1719 3.8021 3.0518 8.3409 18.9564 31.4288 10.3762 -16.3882 -2.3241 -26.2345 -39.7963 6.8434 -9.2195 13.6112 -7389.3486 -1613.4147 -975.8173 89.5143 193.0997 22.0400 42.7452 -45.6300 13.3943 -1507.3203 -1510.5098 -472.1131 3.0125 62.8594 -24.1324 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1276.597077 1.194E-9 3.259E-6 8.619648,-2.3222255,-6.2974225,10.6358251,-8.2743095,2.3083266 C01[X(C16H14N2O2S1)] -0.5062322 -2.2787916 0.6608323 0.000001293 0.000005498 -0.000004322 0.000001386 0.000004279 -0.000003463 -0.000000322 -0.000004169 -0.000005510 0.000002352 0.000000512 -0.000001917 -0.000001019 0.000004848 0.000001915 -0.000001731 -0.000000502 -0.000003370 -0.000000227 -0.000002673 -0.000004351 -0.000003315 -0.000001982 -0.000005841 -0.000003875 0.000003326 0.000003977 0.000001745 -0.000000576 0.000000047 0.000003855 -0.000004755 -0.000001496 0.000001442 -0.000001268 0.000002477 0.000000798 0.000001292 -0.000002900 -0.000007503 -0.000005976 -0.000002658 -0.000001252 0.000000771 0.000002553 -0.000000675 0.000000457 0.000005777 -0.000000059 0.000000056 0.000003654 -0.000001817 0.000001948 -0.000002230 0.000000177 -0.000000184 0.000004182 0.000002986 0.000001057 0.000006214 -0.000000900 0.000001321 0.000001212 -0.000003038 0.000002094 -0.000004858 -0.000002436 0.000002236 -0.000000255 0.000004795 -0.000005162 -0.000002681 0.000002584 -0.000005183 -0.000007000 0.000004542 -0.000004059 -0.000002599 0.000002298 -0.000001062 0.000002844 -0.000001505 0.000000041 -0.000005542 -0.000001759 0.000002143 0.000001127 0.000002332 -0.000000452 0.000005695 0.000000508 0.000001024 0.000005352 -0.000003118 0.000001943 -0.000003064 0.000000856 0.000000963 0.000006123 0.000002704 -0.000000608 0.000008346 -0.000002107 0.000002802 0.000002562 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:1.7235,2.9402,.7795;-.4933,1.5551,1.169;-1.7166,1.2966,-1.2351;-2.2517,-.8827,-.9061;1.227,.4814,.0022;-2.4236,-1.999,-.0169;-1.7852,.317,-.4918;-1.3412,.4097,.9729;2.9828,2.0717,-.1002;2.518,.7776,-.4264;-2.6816,-1.0232,-2.304;-1.5487,-3.0838,-.099;-3.4705,-2.0039,.9048;.7191,1.4893,.621;4.2543,2.5082,-.4619;3.3517,-.0916,-1.1348;-1.7194,-4.1727,.7526;-3.6317,-3.0929,1.7612;5.0715,1.6267,-1.1673;4.6231,.3407,-1.4996;-2.7582,-4.1773,1.6856;-2.2059,.5893,1.611;-.8287,-.4928,1.3047;-1.9136,-.6336,-2.9736;-3.6136,-.478,-2.4788;-2.8411,-2.0796,-2.512;-.7392,-3.062,-.8198;-4.149,-1.1593,.9472;4.5997,3.5028,-.2057;2.9986,-1.0842,-1.3896;-1.0376,-5.0137,.6931;-4.4427,-3.0951,2.4809;6.0656,1.9435,-1.4617;5.2764,-.3271,-2.0498;-2.8863,-5.0244,2.3502; Gaussian 16 GINC-DEPAZ12 APULGAR Optimization mefenacet CONF15 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:1.7235,2.9402,.7795;-.4933,1.5551,1.169;-1.7166,1.2966,-1.2351;-2.2517,-.8827,-.9061;1.227,.4814,.0022;-2.4236,-1.999,-.0169;-1.7852,.317,-.4918;-1.3412,.4097,.9729;2.9828,2.0717,-.1002;2.518,.7776,-.4264;-2.6816,-1.0232,-2.304;-1.5487,-3.0838,-.099;-3.4705,-2.0039,.9048;.7191,1.4893,.621;4.2543,2.5082,-.4619;3.3517,-.0916,-1.1348;-1.7194,-4.1727,.7526;-3.6317,-3.0929,1.7612;5.0715,1.6267,-1.1673;4.6231,.3407,-1.4996;-2.7582,-4.1773,1.6856;-2.2059,.5893,1.611;-.8287,-.4928,1.3047;-1.9136,-.6336,-2.9736;-3.6136,-.478,-2.4788;-2.8411,-2.0796,-2.512;-.7392,-3.062,-.8198;-4.149,-1.1593,.9472;4.5997,3.5028,-.2057;2.9986,-1.0842,-1.3896;-1.0376,-5.0137,.6931;-4.4427,-3.0951,2.4809;6.0656,1.9435,-1.4617;5.2764,-.3271,-2.0498;-2.8863,-5.0244,2.3502; Optimization mefenacet CONF15 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/CONF15/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 1.3961 1.3948 1.5334 1.0895 1.0896 1.4132 1.3921 1.3973 1.0908 1.0938 1.0884 1.3929 1.0841 1.3948 1.0842 1.3937 1.0836 1.3915 1.0839 1.3962 1.0843 1.3944 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 87.5329 116.1672 122.7345 118.6399 118.5043 110.3258 119.479 120.0824 120.4307 122.6857 120.815 116.499 110.4298 104.8763 109.9251 109.8474 112.1477 109.3586 109.3303 128.8297 121.8399 115.3898 125.2451 119.365 110.1133 110.7117 108.5124 108.8926 109.4249 109.1659 119.6504 119.4325 120.9147 119.6819 119.5267 120.7914 116.0197 117.4208 126.558 117.9546 121.1619 120.8834 118.9997 119.6311 121.3692 120.1515 119.7155 120.1314 120.099 119.7039 120.1959 120.8343 119.3619 119.8037 121.0063 119.4841 119.5095 119.9813 120.0007 120.018 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.1068 179.9802 179.5795 -0.0013 -70.0949 171.6228 54.1644 176.3865 -4.0767 -107.905 73.1081 76.1634 -102.8235 -175.3514 4.4341 0.5854 -179.6291 -134.3845 105.1437 -14.6411 49.5096 -70.9622 169.253 0.1958 -179.6947 -0.1069 -179.6379 -179.4155 1.1514 -0.4322 -179.8653 179.83 -0.2361 0.8528 -179.2133 -18.6102 96.586 -141.5836 161.6 -83.2038 38.6266 -0.1952 179.7022 179.9209 -0.1817 -179.7182 0.1655 0.1413 -179.975 -179.997 0.0503 0.1165 -179.8361 -0.1674 -179.699 179.2572 -0.2744 -0.6749 179.7272 179.392 -0.2059 -0.0402 179.9156 -179.9243 0.0315 -0.0194 -179.9689 179.9324 -0.0171 0.3424 -179.7365 179.872 -0.2069 0.081 -179.8401 179.6769 -0.2442 -0.0197 179.9298 -179.9753 -0.0259 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00216 0.00344 0.00557 0.00701 0.01439 0.01679 0.01710 0.01736 0.01744 0.01858 0.01866 0.02064 0.02233 0.02295 0.02349 0.02386 0.02511 0.02618 0.02680 0.02719 0.02848 0.02890 0.02924 0.02989 0.03348 0.04089 0.04564 0.05619 0.05993 0.06039 0.06984 0.09850 0.10723 0.10737 0.11151 0.11178 0.11455 0.12094 0.12153 0.12171 0.12400 0.12748 0.13862 0.15215 0.16886 0.17393 0.17780 0.18229 0.18323 0.18566 0.18954 0.19123 0.19223 0.19411 0.20786 0.21232 0.21577 0.22313 0.23353 0.24571 0.25080 0.26146 0.28580 0.29548 0.30383 0.32363 0.33059 0.33867 0.34281 0.34618 0.34971 0.35300 0.35439 0.35487 0.35573 0.35735 0.35782 0.35806 0.35865 0.35874 0.36213 0.36564 0.36898 0.38757 0.39726 0.40937 0.42132 0.42724 0.43276 0.46175 0.46188 0.46319 0.47708 0.49381 0.49992 0.50594 0.61084 0.75329 Angle between quadratic step and forces= 77.13 degrees. 1 2 0.00010285 0.00000001 0.00000000 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 3.33467 3.34820 2.71831 2.51735 2.32733 2.71632 2.55543 2.77657 2.63085 2.43227 2.63819 2.63585 2.89763 2.05888 2.05913 2.67060 2.63069 2.64050 2.06139 2.06706 2.05686 2.63217 2.04867 2.63577 2.04882 2.63376 2.04771 2.62961 2.04837 2.63847 2.04906 2.63512 2.04903 2.64910 2.04860 2.04891 2.04912 1.52774 2.02750 2.14212 2.07066 2.06829 1.92555 2.08530 2.09583 2.10191 2.14127 2.10862 2.03329 1.92736 1.83044 1.91856 1.91720 1.95735 1.90867 1.90817 2.24850 2.12651 2.01393 2.18594 2.08331 1.92184 1.93228 1.89390 1.90053 1.90982 1.90530 2.08829 2.08449 2.11036 2.08884 2.08613 2.10821 2.02492 2.04938 2.20885 2.05870 2.11467 2.10981 2.07694 2.08796 2.11829 2.09704 2.08943 2.09669 2.09612 2.08923 2.09781 2.10896 2.08326 2.09097 2.11196 2.08539 2.08583 2.09407 2.09441 2.09471 0.00186 3.14125 3.13425 -0.00002 -1.22339 2.99538 0.94535 3.07853 -0.07115 -1.88330 1.27598 1.32930 -1.79461 -3.06046 0.07739 0.01022 -3.13512 -2.34545 1.83510 -0.25554 0.86411 -1.23852 2.95402 0.00342 -3.13626 -0.00187 -3.13527 -3.13139 0.02009 -0.00754 -3.13924 3.13863 -0.00412 0.01488 -3.12786 -0.32481 1.68574 -2.47110 2.82045 -1.45218 0.67416 -0.00341 3.13639 3.14021 -0.00317 -3.13667 0.00289 0.00247 -3.14116 -3.14154 0.00088 0.00203 -3.13873 -0.00292 -3.13634 3.12863 -0.00479 -0.01178 3.13683 3.13098 -0.00359 -0.00070 3.14012 -3.14027 0.00055 -0.00034 -3.14105 3.14041 -0.00030 0.00598 -3.13699 3.13936 -0.00361 0.00141 -3.13880 3.13595 -0.00426 -0.00034 3.14037 -3.14116 -0.00045 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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 0.00002 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00014 -0.00016 -0.00010 -0.00012 0.00006 0.00007 0.00002 0.00003 -0.00014 -0.00014 -0.00014 -0.00010 -0.00010 -0.00010 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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 0.00002 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00014 -0.00016 -0.00010 -0.00012 0.00006 0.00007 0.00002 0.00003 -0.00014 -0.00014 -0.00014 -0.00010 -0.00010 -0.00010 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 2.63820 2.63585 2.89762 2.05888 2.05913 2.67060 2.63069 2.64049 2.06139 2.06707 2.05685 2.63217 2.04867 2.63577 2.04882 2.63376 2.04771 2.62961 2.04837 2.63847 2.04905 2.63512 2.04903 2.64910 2.04860 2.04891 2.04912 1.52773 2.02750 2.14212 2.07066 2.06829 1.92556 2.08531 2.09583 2.10191 2.14126 2.10862 2.03330 1.92736 1.83042 1.91855 1.91720 1.95736 1.90867 1.90818 2.24850 2.12650 2.01393 2.18594 2.08332 1.92183 1.93230 1.89391 1.90053 1.90982 1.90530 2.08830 2.08449 2.11036 2.08884 2.08613 2.10821 2.02492 2.04937 2.20887 2.05870 2.11467 2.10981 2.07694 2.08796 2.11829 2.09704 2.08943 2.09669 2.09612 2.08923 2.09781 2.10896 2.08325 2.09097 2.11196 2.08539 2.08584 2.09407 2.09441 2.09471 0.00188 3.14126 3.13423 -0.00004 -1.22340 2.99537 0.94535 3.07854 -0.07115 -1.88344 1.27581 1.32921 -1.79473 -3.06040 0.07746 0.01024 -3.13509 -2.34559 1.83496 -0.25568 0.86401 -1.23862 2.95392 0.00342 -3.13627 -0.00185 -3.13525 -3.13140 0.02008 -0.00753 -3.13923 3.13864 -0.00410 0.01487 -3.12787 -0.32481 1.68573 -2.47110 2.82044 -1.45220 0.67415 -0.00342 3.13639 3.14020 -0.00317 -3.13666 0.00290 0.00246 -3.14116 -3.14153 0.00089 0.00203 -3.13873 -0.00293 -3.13634 3.12862 -0.00479 -0.01178 3.13684 3.13098 -0.00359 -0.00070 3.14012 -3.14027 0.00055 -0.00034 -3.14105 3.14041 -0.00030 0.00598 -3.13699 3.13936 -0.00361 0.00142 -3.13880 3.13595 -0.00426 -0.00034 3.14037 -3.14116 -0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000433 0.000103 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.310803e-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 1.3961 1.3948 1.5334 1.0895 1.0896 1.4132 1.3921 1.3973 1.0908 1.0938 1.0884 1.3929 1.0841 1.3948 1.0842 1.3937 1.0836 1.3915 1.0839 1.3962 1.0843 1.3944 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 87.5329 116.1672 122.7345 118.6399 118.5043 110.3258 119.479 120.0824 120.4307 122.6857 120.815 116.499 110.4298 104.8763 109.9251 109.8474 112.1477 109.3586 109.3303 128.8297 121.8399 115.3898 125.2451 119.365 110.1133 110.7117 108.5124 108.8926 109.4249 109.1659 119.6504 119.4325 120.9147 119.6819 119.5267 120.7914 116.0197 117.4208 126.558 117.9546 121.1619 120.8834 118.9997 119.6311 121.3692 120.1515 119.7155 120.1314 120.099 119.7039 120.1959 120.8343 119.3619 119.8037 121.0063 119.4841 119.5095 119.9813 120.0007 120.018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.1068 179.9802 179.5795 -0.0013 -70.0949 171.6228 54.1644 176.3865 -4.0767 -107.905 73.1081 76.1634 -102.8235 -175.3514 4.4341 0.5854 -179.6291 -134.3845 105.1437 -14.6411 49.5096 -70.9622 169.253 0.1958 -179.6947 -0.1069 -179.6379 -179.4155 1.1514 -0.4322 -179.8653 179.83 -0.2361 0.8528 -179.2133 -18.6102 96.586 -141.5836 161.6 -83.2038 38.6266 -0.1952 179.7022 179.9209 -0.1817 -179.7182 0.1655 0.1413 -179.975 -179.997 0.0503 0.1165 -179.8361 -0.1674 -179.699 179.2572 -0.2744 -0.6749 179.7272 179.392 -0.2059 -0.0402 179.9156 -179.9243 0.0315 -0.0194 -179.9689 179.9324 -0.0171 0.3424 -179.7365 179.872 -0.2069 0.081 -179.8401 179.6769 -0.2442 -0.0197 179.9298 -179.9753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1701.5175912909 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 -0.0330209250 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.642835 0.000000 4.312099 2.709769 0.000000 5.766993 3.652532 2.268076 0.000000 2.626077 2.339598 3.295436 3.845377 0.000000 6.498346 4.214759 3.583966 1.437414 4.413560 0.000000 4.561640 2.441352 1.231569 1.352276 3.056869 2.448876 0.000000 3.979065 1.438466 2.408883 2.455642 2.746425 2.820197 1.533358 0.000000 1.764633 3.736500 4.896207 6.064498 2.371195 6.768091 5.095734 4.755079 0.000000 2.600404 3.495420 4.342227 5.073131 1.392184 5.683009 4.328302 4.121492 1.413220 0.000000 6.679940 4.847507 2.730472 1.469299 4.781144 2.499912 2.425672 3.819489 6.820593 5.814114 0.000000 6.911390 4.923527 4.528447 2.447494 4.519419 1.396073 3.431596 3.660177 6.863946 5.617418 3.223611 0.000000 7.171973 4.647552 4.306794 2.453909 5.390496 1.394834 3.190163 3.219342 7.698421 6.735773 3.446839 2.422225 0.000000 1.771789 1.332126 3.068281 4.096779 1.287101 4.738275 2.980583 2.352407 2.446221 2.199921 5.141256 5.154984 5.462132 0.000000 2.851742 5.109608 6.141408 7.350054 3.672580 8.068886 6.424785 6.145849 1.392103 2.451710 7.998142 8.066987 9.049790 3.835190 0.000000 3.937906 4.775327 5.255955 5.663632 2.477047 6.184061 5.193170 5.168889 2.426164 1.397293 6.215789 5.834418 7.372906 3.537352 2.833033 0.000000 7.902406 5.872384 5.819320 3.722695 5.559255 2.411042 4.659477 4.603332 7.863303 6.622046 4.493122 1.392884 2.791645 6.166172 9.044047 6.777524 0.000000 8.126517 5.639526 5.649185 3.728747 6.283013 2.412006 4.484762 4.258694 8.595923 7.588467 4.659660 2.792689 1.394792 6.420704 9.924859 8.134051 2.416561 0.000000 4.089547 6.035834 6.796472 7.745655 4.178540 8.405139 7.013339 6.869107 2.387354 2.791152 8.271934 8.194965 9.510050 4.707544 1.393727 2.431307 9.134374 10.324575 0.000000 4.512062 5.896950 6.416806 7.008003 3.716035 7.571591 6.487155 6.456846 2.764953 2.402926 7.474363 7.195846 8.762689 4.588842 2.431151 1.391527 8.103801 9.516512 1.401843 0.000000 8.459592 6.185198 6.291149 4.222216 6.357546 2.784842 5.087860 4.853506 8.671676 7.539833 5.086351 2.417276 2.416756 6.733065 9.923784 7.872637 1.396220 1.394448 10.155271 9.221767 0.000000 4.653836 2.015178 2.973136 2.916240 3.792655 3.065416 2.161624 1.089512 5.661123 5.147945 4.260708 4.104582 2.970273 3.216405 7.050720 6.236189 4.863176 3.951515 7.858492 7.508157 4.799068 0.000000 4.309875 2.079625 3.231243 2.657932 2.621337 2.561088 2.190500 1.089645 4.803988 3.976311 4.091172 3.033493 3.069590 2.606076 6.161459 4.856784 3.826242 3.850417 6.739146 6.187174 4.176518 1.778037 0.000000 6.331365 4.895803 2.605174 2.109760 4.467860 3.296427 2.660736 4.122049 6.288841 5.302698 1.090842 3.794750 4.398143 4.935413 7.363554 5.603462 5.142746 5.605215 7.560657 6.771315 5.914310 4.753846 4.415991 0.000000 7.126416 5.213106 2.880094 2.119467 5.523334 3.128947 2.814832 4.226879 7.461337 6.586776 1.093842 4.088707 3.714490 5.678988 8.653853 7.104369 5.261246 4.981524 9.032264 8.335058 5.635451 4.454992 4.697991 1.777396 0.000000 7.541132 5.680993 3.780760 2.087845 5.424916 2.531095 3.307599 4.537817 7.547752 6.421351 1.088441 2.915759 3.475149 5.935286 8.694582 6.648370 4.036983 4.462315 8.840551 7.911907 4.693304 4.952355 4.597353 1.778869 1.778466 0.000000 6.681985 5.033251 4.486103 2.654081 4.134888 2.147502 3.552400 3.953386 6.381714 5.050410 3.183128 1.084108 3.399081 4.991632 7.489323 5.065427 2.160326 3.876685 7.474594 6.387123 3.405431 4.625129 3.335034 3.451839 4.206111 2.871721 0.000000 7.163803 4.558613 4.087844 2.666631 5.699627 2.147465 3.136490 3.216554 7.899302 7.077208 3.569669 3.399976 1.084189 5.551487 9.276357 7.857205 3.875740 2.160824 9.861589 9.229655 3.404081 2.696985 3.405329 4.543819 3.533897 3.811047 4.285929 0.000000 3.091806 5.623328 6.769157 8.164817 4.532884 8.923655 7.141269 6.800715 2.161781 3.436385 8.826314 9.010918 9.832800 4.449358 1.083601 3.916633 9.988141 10.729730 2.160338 3.416600 10.802694 7.622604 6.907480 8.197132 9.405929 9.583712 8.483935 9.980122 0.000000 4.746200 5.070122 5.284452 5.276376 2.743531 5.667587 5.065061 5.162093 3.409188 2.150592 5.753669 5.132427 6.925263 3.982652 3.916957 1.083948 6.032219 7.610696 3.419872 2.163708 7.222463 6.236244 4.717766 5.180949 6.728730 6.029391 4.267040 7.520266 5.000556 0.000000 8.419912 6.608470 6.633165 4.593064 5.983433 3.393184 5.511769 5.439134 8.185092 6.887245 5.254484 2.147831 3.875957 6.736415 9.269089 6.843555 1.084313 3.399922 9.212870 8.094497 2.155252 5.796654 4.566856 5.779067 6.104872 4.704758 2.487375 4.960041 10.252638 6.005728 0.000000 8.794417 6.240446 6.366099 4.600699 7.147052 3.393687 5.248002 4.917047 9.407256 8.479460 5.503595 3.876985 2.149411 7.149786 10.756128 9.102057 3.400619 1.084301 11.230558 10.480353 2.154330 4.397178 4.606120 6.496671 5.668757 5.340914 4.960967 2.487118 11.511489 8.625364 4.297898 0.000000 4.986986 7.077520 7.812339 8.801936 5.262438 9.470887 8.076026 7.946102 3.372493 3.875153 9.274942 9.225411 10.588649 5.755832 2.144611 3.407861 10.144862 11.392534 1.084074 2.156631 11.190544 8.927084 7.817940 8.520287 10.029271 9.829499 8.471882 10.943867 2.481523 4.310311 10.173516 12.302679 0.000000 5.594899 6.869749 7.225097 7.634733 4.611121 8.137462 7.260108 7.312488 3.849114 3.385950 7.992414 7.614928 9.383482 5.585852 3.406589 2.144078 8.460757 10.076085 2.153617 1.084235 9.660832 8.380088 6.967986 7.255576 8.901652 8.317417 6.721642 9.925362 4.304261 2.489486 8.327908 11.074749 2.474722 0.000000 9.335515 7.100107 7.360563 5.306562 7.262632 3.869187 6.149823 5.815005 9.529207 8.401118 6.141147 3.399082 3.399158 7.643070 10.753382 8.682785 2.153894 2.152483 10.951571 9.999818 1.084348 5.702931 5.085481 6.969126 6.672203 5.684685 4.302323 4.301404 11.631210 8.008913 2.482715 2.482278 11.967383 10.394923 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,-1.8572,-.903;-.5262,-1.8469,1.668;-2.2446,-.4251,1.2563;1.2522,.1827,-.2235;-3.1273,.2191,.3224;-1.2296,-1.2296,.8674;-.9898,-1.3473,-.6425;3.5988,-.1371,-.3405;2.5208,.7282,-.0466;-2.5082,-.2737,2.6938;-3.0266,1.5967,.12;-4.0898,-.5265,-.3583;1.3419,-1.0362,-.6271;4.9237,.2703,-.2117;2.7856,2.029,.3894;-3.8882,2.2265,-.775;-4.9443,.1077,-1.26;5.1677,1.5715,.2237;4.1084,2.4403,.5209;-4.8452,1.483,-1.4683;-1.6653,-2.0889,-1.0676;-1.1284,-.3961,-1.1558;-1.5824,-.0429,3.2226;-2.933,-1.1926,3.1081;-3.2165,.5412,2.8314;-2.2711,2.1601,.6559;-4.1635,-1.5934,-.1804;5.7419,-.4023,-.4405;1.962,2.6955,.6186;-3.8077,3.2957,-.9367;-5.6897,-.4722,-1.7927;6.191,1.9123,.3335;4.3229,3.4478,.8592;-5.5119,1.9751,-2.1677; 0.5598702 0.1502123 0.1388504 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 -1276.59707701198 -1276.59707701 1 1.272320400987e+03 -6.396403475809e+03 2.146001762737e+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 7.41D+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. 46 vectors produced by pass 6 Test12= 3.71D-14 1.00D-09 XBig12= 2.33D-11 3.42D-07. 4 vectors produced by pass 7 Test12= 3.71D-14 1.00D-09 XBig12= 3.36D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 674 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. 356.894 11.577 334.865 37.400 18.569 230.621 389.764 8.263 403.300 42.782 28.385 261.998 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT67566.800S 2022-11-14T14:43:29.000 -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 -0.44081 -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 -0.28645 -0.27216 -0.26833 -0.25490 -0.24508 -0.23678 -0.03212 -0.03162 -0.02517 -0.02214 -0.01213 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 0.07283 0.07680 0.08006 0.08396 0.08962 0.09117 0.09269 0.10192 0.10320 0.10850 0.11244 0.11752 0.12142 0.12277 0.12557 0.12706 0.13183 0.13491 0.13674 0.14126 0.14353 0.14770 0.15057 0.15554 0.15774 0.15882 0.16339 0.16608 0.16805 0.17058 0.17482 0.17896 0.18296 0.18553 0.18711 0.18918 0.19270 0.19345 0.19837 0.20053 0.20207 0.20479 0.21083 0.21328 0.21428 0.21588 0.21762 0.22102 0.22212 0.22766 0.22917 0.23211 0.23394 0.23752 0.24032 0.24187 0.24472 0.24952 0.25145 0.25432 0.25594 0.26005 0.26425 0.26960 0.27357 0.27921 0.28127 0.28870 0.28937 0.29504 0.29826 0.30228 0.30403 0.31067 0.31369 0.31732 0.31973 0.32440 0.32831 0.33221 0.33432 0.33634 0.34044 0.34479 0.35044 0.35593 0.35750 0.36655 0.36948 0.37141 0.37754 0.38408 0.38747 0.39329 0.39805 0.41144 0.41404 0.42095 0.43212 0.44127 0.44709 0.46595 0.47139 0.48018 0.48810 0.49970 0.50762 0.51433 0.51991 0.52589 0.52834 0.53547 0.53926 0.54054 0.54361 0.55382 0.56133 0.56408 0.56764 0.57556 0.57924 0.58129 0.58347 0.59234 0.59333 0.59550 0.61139 0.61475 0.62266 0.63040 0.63802 0.64293 0.65162 0.66522 0.67511 0.67899 0.68204 0.68774 0.69452 0.69689 0.70011 0.70395 0.71138 0.71649 0.72314 0.72798 0.73200 0.73979 0.74432 0.74800 0.75661 0.76198 0.76623 0.77233 0.77751 0.78882 0.79743 0.81060 0.81408 0.81863 0.82555 0.82835 0.83233 0.83349 0.83677 0.84742 0.84978 0.85398 0.85991 0.87256 0.88054 0.88661 0.89964 0.90985 0.91551 0.91861 0.93186 0.94112 0.95039 0.95747 0.96173 0.96731 0.98921 1.00038 1.00264 1.01182 1.01431 1.02066 1.03155 1.03325 1.03858 1.03980 1.05599 1.06459 1.06855 1.07392 1.09039 1.09795 1.10881 1.12116 1.13720 1.14124 1.15227 1.16155 1.17030 1.19214 1.21035 1.22479 1.23814 1.25427 1.26145 1.27700 1.28991 1.29410 1.30077 1.31146 1.33367 1.33786 1.35533 1.39296 1.39930 1.41080 1.43747 1.44727 1.45646 1.48229 1.48451 1.49474 1.49937 1.50782 1.51171 1.51773 1.52639 1.54107 1.56338 1.56801 1.57062 1.57335 1.57558 1.57992 1.59033 1.60306 1.61265 1.62796 1.63390 1.64753 1.65202 1.65635 1.66125 1.66802 1.67661 1.68577 1.69458 1.70244 1.72619 1.73594 1.74195 1.74732 1.75339 1.75785 1.77112 1.77551 1.77985 1.80374 1.82558 1.83419 1.84518 1.87263 1.87675 1.88501 1.88779 1.89041 1.90083 1.90327 1.91198 1.91745 1.91899 1.92725 1.93644 1.94275 1.96013 1.96443 1.97263 1.98389 1.99445 2.00098 2.00736 2.01907 2.03170 2.03772 2.04346 2.04966 2.07181 2.08112 2.08579 2.09299 2.11370 2.11846 2.13652 2.16178 2.18616 2.20735 2.21534 2.22976 2.27228 2.28352 2.30294 2.32243 2.32389 2.35596 2.37854 2.39998 2.40265 2.41212 2.42065 2.42796 2.44084 2.45427 2.46135 2.48279 2.50770 2.53627 2.55279 2.55708 2.59247 2.60061 2.60835 2.61878 2.64540 2.65199 2.66602 2.66746 2.68002 2.69807 2.69945 2.70565 2.72444 2.72795 2.73206 2.74013 2.74571 2.76188 2.76896 2.77198 2.78475 2.78926 2.79263 2.80088 2.80220 2.81052 2.83408 2.83893 2.84809 2.86099 2.86421 2.88284 2.89662 2.89783 2.90223 2.91382 2.92854 2.93125 2.94458 2.94902 2.96662 2.98601 2.99301 3.02955 3.03520 3.04693 3.07052 3.07832 3.10888 3.13744 3.15076 3.17990 3.18887 3.21144 3.28733 3.33011 3.34109 3.35712 3.37285 3.38530 3.39375 3.41169 3.42510 3.46889 3.49562 3.50129 3.52971 3.55001 3.58216 3.59520 3.64250 3.65474 3.75954 3.78667 3.81403 3.84870 3.88874 3.90825 3.96852 3.98081 3.99537 4.01832 4.03190 4.04024 4.05951 4.06955 4.10815 4.14819 4.16484 4.17160 4.20654 4.49364 4.83107 4.84243 4.88214 5.00003 5.02054 5.04435 5.13379 5.24949 5.43302 5.76669 5.81143 7.99585 17.29508 17.52283 17.54737 23.57661 23.63384 23.82725 23.85102 23.91391 23.91906 23.94489 23.95312 23.96190 23.96557 24.03551 24.07304 24.09006 24.09143 24.17871 24.19047 35.59274 35.65917 49.92916 50.02855 189.16628 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 -0.202877 -0.073363 -0.416059 0.431551 0.146234 -1.188698 0.047409 -0.212251 1.648090 -1.431846 -0.211940 0.643438 0.123103 0.272948 -0.427950 -0.381237 -0.411410 -0.331314 -0.016735 -0.413586 -0.101966 0.229126 0.240205 0.188070 0.185920 0.186438 0.169739 0.161561 0.169661 0.157729 0.165429 0.165302 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 -0.202877 -0.073363 -0.416059 0.431551 0.146234 -1.188698 0.047409 0.257081 1.648090 -1.431846 0.348489 0.813178 0.284664 0.272948 -0.258289 -0.223508 -0.245981 -0.166012 0.146562 -0.251351 0.061779 -0.00000 -1.79114243e+00 1.45431318e+00 -7.50094469e-01 3.56893513e+02 1.15765047e+01 3.34864595e+02 3.73999697e+01 1.85692738e+01 2.30620542e+02 -5.5176 -4.7456 0.0011 0.0016 0.0021 7.0213 17.5190 28.4422 31.2598 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 16.6023 28.4006 31.1189 39.1092 71.3247 81.7460 110.2775 129.0187 147.2817 182.7590 190.8433 232.3238 267.7201 324.8970 343.5496 357.9577 390.3250 402.7608 420.3267 432.5994 433.4750 480.3704 502.9003 516.1390 556.0156 573.9658 593.8934 622.9777 632.0727 649.2164 680.1305 708.0552 710.1979 724.7169 755.0804 762.0942 785.8641 796.7848 855.0139 862.9829 905.6979 934.4278 942.7260 953.7431 993.3134 995.6906 1000.4114 1014.8509 1016.9167 1029.8699 1038.2463 1043.0453 1071.9314 1078.1906 1098.1734 1139.5524 1143.2380 1148.9064 1180.7312 1181.4384 1190.6766 1230.6452 1265.6825 1298.8981 1308.2532 1317.0236 1323.8177 1341.5270 1345.1025 1367.0953 1428.6767 1459.0355 1467.3341 1471.4399 1476.6012 1478.0621 1482.8609 1497.8340 1522.8621 1567.9898 1598.7657 1622.0654 1630.2836 1634.8586 1668.0946 3036.7444 3090.9826 3106.0704 3147.7340 3149.2026 3167.7639 3170.3257 3174.8373 3180.9733 3182.7493 3189.0831 3190.2184 3195.0821 3196.1141 5.9414 4.3287 5.1912 4.1947 4.3231 2.4551 2.8733 5.4934 2.0745 4.5908 6.0579 3.2922 4.9341 3.5761 5.0560 6.0047 7.8594 7.0406 2.8845 3.2805 5.0371 5.5811 7.3328 8.0310 4.2415 3.2133 3.5159 8.4204 6.2933 7.9801 5.8356 6.7886 1.6812 3.0691 7.3054 1.4922 2.6905 3.3499 1.2455 1.3486 6.1297 3.3246 1.5112 1.3749 1.2915 1.4121 5.6271 1.3107 6.1811 2.4815 2.4536 2.2686 3.5505 4.1681 1.5575 1.3049 1.4710 1.7276 1.1070 1.1426 1.1284 6.1119 2.8706 1.3574 3.1820 2.1755 2.6242 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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 CONF15 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 1701.5175912909 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 -0.0330209250 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.642835 0.000000 4.312099 2.709769 0.000000 5.766993 3.652532 2.268076 0.000000 2.626077 2.339598 3.295436 3.845377 0.000000 6.498346 4.214759 3.583966 1.437414 4.413560 0.000000 4.561640 2.441352 1.231569 1.352276 3.056869 2.448876 0.000000 3.979065 1.438466 2.408883 2.455642 2.746425 2.820197 1.533358 0.000000 1.764633 3.736500 4.896207 6.064498 2.371195 6.768091 5.095734 4.755079 0.000000 2.600404 3.495420 4.342227 5.073131 1.392184 5.683009 4.328302 4.121492 1.413220 0.000000 6.679940 4.847507 2.730472 1.469299 4.781144 2.499912 2.425672 3.819489 6.820593 5.814114 0.000000 6.911390 4.923527 4.528447 2.447494 4.519419 1.396073 3.431596 3.660177 6.863946 5.617418 3.223611 0.000000 7.171973 4.647552 4.306794 2.453909 5.390496 1.394834 3.190163 3.219342 7.698421 6.735773 3.446839 2.422225 0.000000 1.771789 1.332126 3.068281 4.096779 1.287101 4.738275 2.980583 2.352407 2.446221 2.199921 5.141256 5.154984 5.462132 0.000000 2.851742 5.109608 6.141408 7.350054 3.672580 8.068886 6.424785 6.145849 1.392103 2.451710 7.998142 8.066987 9.049790 3.835190 0.000000 3.937906 4.775327 5.255955 5.663632 2.477047 6.184061 5.193170 5.168889 2.426164 1.397293 6.215789 5.834418 7.372906 3.537352 2.833033 0.000000 7.902406 5.872384 5.819320 3.722695 5.559255 2.411042 4.659477 4.603332 7.863303 6.622046 4.493122 1.392884 2.791645 6.166172 9.044047 6.777524 0.000000 8.126517 5.639526 5.649185 3.728747 6.283013 2.412006 4.484762 4.258694 8.595923 7.588467 4.659660 2.792689 1.394792 6.420704 9.924859 8.134051 2.416561 0.000000 4.089547 6.035834 6.796472 7.745655 4.178540 8.405139 7.013339 6.869107 2.387354 2.791152 8.271934 8.194965 9.510050 4.707544 1.393727 2.431307 9.134374 10.324575 0.000000 4.512062 5.896950 6.416806 7.008003 3.716035 7.571591 6.487155 6.456846 2.764953 2.402926 7.474363 7.195846 8.762689 4.588842 2.431151 1.391527 8.103801 9.516512 1.401843 0.000000 8.459592 6.185198 6.291149 4.222216 6.357546 2.784842 5.087860 4.853506 8.671676 7.539833 5.086351 2.417276 2.416756 6.733065 9.923784 7.872637 1.396220 1.394448 10.155271 9.221767 0.000000 4.653836 2.015178 2.973136 2.916240 3.792655 3.065416 2.161624 1.089512 5.661123 5.147945 4.260708 4.104582 2.970273 3.216405 7.050720 6.236189 4.863176 3.951515 7.858492 7.508157 4.799068 0.000000 4.309875 2.079625 3.231243 2.657932 2.621337 2.561088 2.190500 1.089645 4.803988 3.976311 4.091172 3.033493 3.069590 2.606076 6.161459 4.856784 3.826242 3.850417 6.739146 6.187174 4.176518 1.778037 0.000000 6.331365 4.895803 2.605174 2.109760 4.467860 3.296427 2.660736 4.122049 6.288841 5.302698 1.090842 3.794750 4.398143 4.935413 7.363554 5.603462 5.142746 5.605215 7.560657 6.771315 5.914310 4.753846 4.415991 0.000000 7.126416 5.213106 2.880094 2.119467 5.523334 3.128947 2.814832 4.226879 7.461337 6.586776 1.093842 4.088707 3.714490 5.678988 8.653853 7.104369 5.261246 4.981524 9.032264 8.335058 5.635451 4.454992 4.697991 1.777396 0.000000 7.541132 5.680993 3.780760 2.087845 5.424916 2.531095 3.307599 4.537817 7.547752 6.421351 1.088441 2.915759 3.475149 5.935286 8.694582 6.648370 4.036983 4.462315 8.840551 7.911907 4.693304 4.952355 4.597353 1.778869 1.778466 0.000000 6.681985 5.033251 4.486103 2.654081 4.134888 2.147502 3.552400 3.953386 6.381714 5.050410 3.183128 1.084108 3.399081 4.991632 7.489323 5.065427 2.160326 3.876685 7.474594 6.387123 3.405431 4.625129 3.335034 3.451839 4.206111 2.871721 0.000000 7.163803 4.558613 4.087844 2.666631 5.699627 2.147465 3.136490 3.216554 7.899302 7.077208 3.569669 3.399976 1.084189 5.551487 9.276357 7.857205 3.875740 2.160824 9.861589 9.229655 3.404081 2.696985 3.405329 4.543819 3.533897 3.811047 4.285929 0.000000 3.091806 5.623328 6.769157 8.164817 4.532884 8.923655 7.141269 6.800715 2.161781 3.436385 8.826314 9.010918 9.832800 4.449358 1.083601 3.916633 9.988141 10.729730 2.160338 3.416600 10.802694 7.622604 6.907480 8.197132 9.405929 9.583712 8.483935 9.980122 0.000000 4.746200 5.070122 5.284452 5.276376 2.743531 5.667587 5.065061 5.162093 3.409188 2.150592 5.753669 5.132427 6.925263 3.982652 3.916957 1.083948 6.032219 7.610696 3.419872 2.163708 7.222463 6.236244 4.717766 5.180949 6.728730 6.029391 4.267040 7.520266 5.000556 0.000000 8.419912 6.608470 6.633165 4.593064 5.983433 3.393184 5.511769 5.439134 8.185092 6.887245 5.254484 2.147831 3.875957 6.736415 9.269089 6.843555 1.084313 3.399922 9.212870 8.094497 2.155252 5.796654 4.566856 5.779067 6.104872 4.704758 2.487375 4.960041 10.252638 6.005728 0.000000 8.794417 6.240446 6.366099 4.600699 7.147052 3.393687 5.248002 4.917047 9.407256 8.479460 5.503595 3.876985 2.149411 7.149786 10.756128 9.102057 3.400619 1.084301 11.230558 10.480353 2.154330 4.397178 4.606120 6.496671 5.668757 5.340914 4.960967 2.487118 11.511489 8.625364 4.297898 0.000000 4.986986 7.077520 7.812339 8.801936 5.262438 9.470887 8.076026 7.946102 3.372493 3.875153 9.274942 9.225411 10.588649 5.755832 2.144611 3.407861 10.144862 11.392534 1.084074 2.156631 11.190544 8.927084 7.817940 8.520287 10.029271 9.829499 8.471882 10.943867 2.481523 4.310311 10.173516 12.302679 0.000000 5.594899 6.869749 7.225097 7.634733 4.611121 8.137462 7.260108 7.312488 3.849114 3.385950 7.992414 7.614928 9.383482 5.585852 3.406589 2.144078 8.460757 10.076085 2.153617 1.084235 9.660832 8.380088 6.967986 7.255576 8.901652 8.317417 6.721642 9.925362 4.304261 2.489486 8.327908 11.074749 2.474722 0.000000 9.335515 7.100107 7.360563 5.306562 7.262632 3.869187 6.149823 5.815005 9.529207 8.401118 6.141147 3.399082 3.399158 7.643070 10.753382 8.682785 2.153894 2.152483 10.951571 9.999818 1.084348 5.702931 5.085481 6.969126 6.672203 5.684685 4.302323 4.301404 11.631210 8.008913 2.482715 2.482278 11.967383 10.394923 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,-1.8572,-.903;-.5262,-1.8469,1.668;-2.2446,-.4251,1.2563;1.2522,.1827,-.2235;-3.1273,.2191,.3224;-1.2296,-1.2296,.8674;-.9898,-1.3473,-.6425;3.5988,-.1371,-.3405;2.5208,.7282,-.0466;-2.5082,-.2737,2.6938;-3.0266,1.5967,.12;-4.0898,-.5265,-.3583;1.3419,-1.0362,-.6271;4.9237,.2703,-.2117;2.7856,2.029,.3894;-3.8882,2.2265,-.775;-4.9443,.1077,-1.26;5.1677,1.5715,.2237;4.1084,2.4403,.5209;-4.8452,1.483,-1.4683;-1.6653,-2.0889,-1.0676;-1.1284,-.3961,-1.1558;-1.5824,-.0429,3.2226;-2.933,-1.1926,3.1081;-3.2165,.5412,2.8314;-2.2711,2.1601,.6559;-4.1635,-1.5934,-.1804;5.7419,-.4023,-.4405;1.962,2.6955,.6186;-3.8077,3.2957,-.9367;-5.6897,-.4722,-1.7927;6.191,1.9123,.3335;4.3229,3.4478,.8592;-5.5119,1.9751,-2.1677; 0.5598702 0.1502123 0.1388504 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 -1276.59707701203 -1276.59707701 1 1.272320400976e+03 -6.396403475334e+03 2.146001762273e+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. PT1019.300S 2022-11-14T14:44:17.000 -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 -10.18510 -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 -0.44081 -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 -0.28645 -0.27216 -0.26833 -0.25490 -0.24508 -0.23678 -0.03212 -0.03162 -0.02517 -0.02214 -0.01213 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 0.07283 0.07680 0.08006 0.08396 0.08962 0.09117 0.09269 0.10192 0.10320 0.10850 0.11244 0.11752 0.12142 0.12277 0.12557 0.12706 0.13183 0.13491 0.13674 0.14126 0.14353 0.14770 0.15057 0.15554 0.15774 0.15882 0.16339 0.16608 0.16805 0.17058 0.17482 0.17896 0.18296 0.18553 0.18711 0.18918 0.19270 0.19345 0.19837 0.20053 0.20207 0.20479 0.21083 0.21328 0.21428 0.21588 0.21762 0.22102 0.22212 0.22766 0.22917 0.23211 0.23394 0.23752 0.24032 0.24187 0.24472 0.24952 0.25145 0.25432 0.25594 0.26005 0.26425 0.26960 0.27357 0.27921 0.28127 0.28870 0.28937 0.29504 0.29826 0.30228 0.30403 0.31067 0.31369 0.31732 0.31973 0.32440 0.32831 0.33221 0.33432 0.33634 0.34044 0.34479 0.35044 0.35593 0.35750 0.36655 0.36948 0.37141 0.37754 0.38408 0.38747 0.39329 0.39805 0.41144 0.41404 0.42095 0.43212 0.44127 0.44709 0.46595 0.47139 0.48018 0.48810 0.49970 0.50762 0.51433 0.51991 0.52589 0.52834 0.53547 0.53926 0.54054 0.54361 0.55382 0.56133 0.56408 0.56764 0.57556 0.57924 0.58129 0.58347 0.59234 0.59333 0.59550 0.61139 0.61475 0.62266 0.63040 0.63802 0.64293 0.65162 0.66522 0.67511 0.67899 0.68204 0.68774 0.69452 0.69689 0.70011 0.70395 0.71138 0.71649 0.72314 0.72798 0.73200 0.73979 0.74432 0.74800 0.75661 0.76198 0.76623 0.77233 0.77751 0.78882 0.79743 0.81060 0.81408 0.81863 0.82555 0.82835 0.83233 0.83349 0.83677 0.84742 0.84978 0.85398 0.85991 0.87256 0.88054 0.88661 0.89964 0.90985 0.91551 0.91861 0.93186 0.94112 0.95039 0.95747 0.96173 0.96731 0.98921 1.00038 1.00264 1.01182 1.01431 1.02066 1.03155 1.03325 1.03858 1.03980 1.05599 1.06459 1.06855 1.07392 1.09039 1.09795 1.10881 1.12116 1.13720 1.14124 1.15227 1.16155 1.17030 1.19214 1.21035 1.22479 1.23814 1.25427 1.26145 1.27700 1.28991 1.29410 1.30077 1.31146 1.33367 1.33786 1.35533 1.39296 1.39930 1.41080 1.43747 1.44727 1.45646 1.48229 1.48451 1.49474 1.49937 1.50782 1.51171 1.51773 1.52639 1.54107 1.56338 1.56801 1.57062 1.57335 1.57558 1.57992 1.59033 1.60306 1.61265 1.62796 1.63390 1.64753 1.65202 1.65635 1.66125 1.66802 1.67661 1.68577 1.69458 1.70244 1.72619 1.73594 1.74195 1.74732 1.75339 1.75785 1.77112 1.77551 1.77985 1.80374 1.82558 1.83419 1.84518 1.87263 1.87675 1.88501 1.88779 1.89041 1.90083 1.90327 1.91198 1.91745 1.91899 1.92725 1.93644 1.94275 1.96013 1.96443 1.97263 1.98389 1.99445 2.00098 2.00736 2.01907 2.03170 2.03772 2.04346 2.04966 2.07181 2.08112 2.08579 2.09299 2.11370 2.11846 2.13652 2.16178 2.18616 2.20735 2.21534 2.22976 2.27228 2.28352 2.30294 2.32243 2.32389 2.35596 2.37854 2.39998 2.40265 2.41212 2.42065 2.42796 2.44084 2.45427 2.46135 2.48279 2.50770 2.53627 2.55279 2.55708 2.59247 2.60061 2.60835 2.61878 2.64540 2.65199 2.66602 2.66746 2.68002 2.69807 2.69945 2.70565 2.72444 2.72795 2.73206 2.74013 2.74571 2.76188 2.76896 2.77198 2.78475 2.78926 2.79263 2.80088 2.80220 2.81052 2.83408 2.83893 2.84809 2.86099 2.86421 2.88284 2.89662 2.89783 2.90223 2.91382 2.92854 2.93125 2.94458 2.94902 2.96662 2.98601 2.99301 3.02955 3.03520 3.04693 3.07052 3.07832 3.10888 3.13744 3.15076 3.17990 3.18887 3.21144 3.28733 3.33011 3.34109 3.35712 3.37285 3.38530 3.39375 3.41169 3.42510 3.46889 3.49562 3.50129 3.52971 3.55001 3.58216 3.59520 3.64250 3.65474 3.75954 3.78667 3.81403 3.84870 3.88874 3.90825 3.96852 3.98081 3.99537 4.01832 4.03190 4.04024 4.05951 4.06955 4.10815 4.14819 4.16484 4.17160 4.20654 4.49364 4.83107 4.84243 4.88214 5.00003 5.02054 5.04435 5.13379 5.24949 5.43302 5.76669 5.81143 7.99585 17.29508 17.52283 17.54737 23.57661 23.63384 23.82725 23.85102 23.91391 23.91906 23.94489 23.95312 23.96190 23.96557 24.03551 24.07304 24.09006 24.09143 24.17871 24.19047 35.59274 35.65917 49.92916 50.02855 189.16628 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 -0.202877 -0.073362 -0.416059 0.431551 0.146234 -1.188698 0.047409 -0.212251 1.648090 -1.431846 -0.211940 0.643438 0.123103 0.272948 -0.427950 -0.381237 -0.411410 -0.331314 -0.016735 -0.413586 -0.101966 0.229126 0.240205 0.188070 0.185920 0.186438 0.169739 0.161561 0.169661 0.157729 0.165429 0.165302 0.163297 0.162235 0.163744 -0.00000 -4.5526 3.6965 -1.9066 6.1665 -96.6796 -126.5221 -131.3586 3.8021 3.0518 8.3409 21.5072 -8.3353 -13.1719 3.8021 3.0518 8.3409 18.9564 31.4288 10.3762 -16.3882 -2.3241 -26.2345 -39.7963 6.8434 -9.2195 13.6112 -7389.3486 -1613.4147 -975.8173 89.5143 193.0997 22.0401 42.7452 -45.6300 13.3943 -1507.3202 -1510.5098 -472.1131 3.0125 62.8594 -24.1324 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 APULGAR 2022-11-14T00:00:00.000 0 Wavefunction mefenacet CONF15 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1276.597077 RMSD=1.440e-09 Dipole=-0.5062324,-2.2787918,0.6608323 Quadrupole=8.6196484,-2.3222265,-6.2974219,10.6358238,-8.2743108,2.3083262 PG=C01 [X(C16H14N2O2S1)] 0 1.7235460352 2.9401614071 0.7795152651 0 -0.4933186493 1.5551119463 1.1690344488 0 -1.7165792642 1.2966207379 -1.2350583426 0 -2.2516927324 -0.8827327668 -0.90606188 0 1.2269701614 0.4814038952 0.0022104409 0 -2.4236169391 -1.9989910234 -0.0169226149 0 -1.7852384681 0.3170351779 -0.491781676 0 -1.3411813269 0.4097473552 0.9729380508 0 2.9828114651 2.0717148707 -0.1002473041 0 2.5179946223 0.7775890446 -0.4263997551 0 -2.6815842902 -1.0231960293 -2.3040253446 0 -1.5486915781 -3.0837901435 -0.0989920068 0 -3.4704958902 -2.003868403 0.9048058319 0 0.7190608228 1.4892605406 0.6209850777 0 4.254291749 2.5081643855 -0.4619095306 0 3.3517428581 -0.0915864628 -1.134795483 0 -1.7194432491 -4.172722904 0.7525916572 0 -3.631662433 -3.0929430087 1.7611849632 0 5.0715342911 1.6267013118 -1.1673267785 0 4.6231150002 0.3407381523 -1.4995649246 0 -2.7581736556 -4.177278675 1.6855696328 0 -2.2058854518 0.589320016 1.610963534 0 -0.8286945038 -0.4928007383 1.3047370044 0 -1.9136026407 -0.6335611036 -2.9735961136 0 -3.6136315389 -0.4780003309 -2.4787837277 0 -2.8411436713 -2.0795928493 -2.5120410475 0 -0.7392288964 -3.0619890957 -0.8198143693 0 -4.1489766557 -1.1592803871 0.9472474478 0 4.5996512568 3.5027971525 -0.2057391253 0 2.9986198125 -1.0842333712 -1.3895513333 0 -1.0375570913 -5.0136906892 0.6930949445 0 -4.4426896332 -3.095128182 2.4808641399 0 6.0656361435 1.9434707848 -1.461664366 0 5.2763992986 -0.3270805473 -2.0498413944 0 -2.886253311 -5.0244141893 2.3502258293 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:1.7235,2.9402,.7795;-.4933,1.5551,1.169;-1.7166,1.2966,-1.2351;-2.2517,-.8827,-.9061;1.227,.4814,.0022;-2.4236,-1.999,-.0169;-1.7852,.317,-.4918;-1.3412,.4097,.9729;2.9828,2.0717,-.1002;2.518,.7776,-.4264;-2.6816,-1.0232,-2.304;-1.5487,-3.0838,-.099;-3.4705,-2.0039,.9048;.7191,1.4893,.621;4.2543,2.5082,-.4619;3.3517,-.0916,-1.1348;-1.7194,-4.1727,.7526;-3.6317,-3.0929,1.7612;5.0715,1.6267,-1.1673;4.6231,.3407,-1.4996;-2.7582,-4.1773,1.6856;-2.2059,.5893,1.611;-.8287,-.4928,1.3047;-1.9136,-.6336,-2.9736;-3.6136,-.478,-2.4788;-2.8411,-2.0796,-2.512;-.7392,-3.062,-.8198;-4.149,-1.1593,.9472;4.5997,3.5028,-.2057;2.9986,-1.0842,-1.3896;-1.0376,-5.0137,.6931;-4.4427,-3.0951,2.4809;6.0656,1.9435,-1.4617;5.2764,-.3271,-2.0498;-2.8863,-5.0244,2.3502; 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 CONF15 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 1701.5175912909 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 -0.0330209250 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.642835 0.000000 4.312099 2.709769 0.000000 5.766993 3.652532 2.268076 0.000000 2.626077 2.339598 3.295436 3.845377 0.000000 6.498346 4.214759 3.583966 1.437414 4.413560 0.000000 4.561640 2.441352 1.231569 1.352276 3.056869 2.448876 0.000000 3.979065 1.438466 2.408883 2.455642 2.746425 2.820197 1.533358 0.000000 1.764633 3.736500 4.896207 6.064498 2.371195 6.768091 5.095734 4.755079 0.000000 2.600404 3.495420 4.342227 5.073131 1.392184 5.683009 4.328302 4.121492 1.413220 0.000000 6.679940 4.847507 2.730472 1.469299 4.781144 2.499912 2.425672 3.819489 6.820593 5.814114 0.000000 6.911390 4.923527 4.528447 2.447494 4.519419 1.396073 3.431596 3.660177 6.863946 5.617418 3.223611 0.000000 7.171973 4.647552 4.306794 2.453909 5.390496 1.394834 3.190163 3.219342 7.698421 6.735773 3.446839 2.422225 0.000000 1.771789 1.332126 3.068281 4.096779 1.287101 4.738275 2.980583 2.352407 2.446221 2.199921 5.141256 5.154984 5.462132 0.000000 2.851742 5.109608 6.141408 7.350054 3.672580 8.068886 6.424785 6.145849 1.392103 2.451710 7.998142 8.066987 9.049790 3.835190 0.000000 3.937906 4.775327 5.255955 5.663632 2.477047 6.184061 5.193170 5.168889 2.426164 1.397293 6.215789 5.834418 7.372906 3.537352 2.833033 0.000000 7.902406 5.872384 5.819320 3.722695 5.559255 2.411042 4.659477 4.603332 7.863303 6.622046 4.493122 1.392884 2.791645 6.166172 9.044047 6.777524 0.000000 8.126517 5.639526 5.649185 3.728747 6.283013 2.412006 4.484762 4.258694 8.595923 7.588467 4.659660 2.792689 1.394792 6.420704 9.924859 8.134051 2.416561 0.000000 4.089547 6.035834 6.796472 7.745655 4.178540 8.405139 7.013339 6.869107 2.387354 2.791152 8.271934 8.194965 9.510050 4.707544 1.393727 2.431307 9.134374 10.324575 0.000000 4.512062 5.896950 6.416806 7.008003 3.716035 7.571591 6.487155 6.456846 2.764953 2.402926 7.474363 7.195846 8.762689 4.588842 2.431151 1.391527 8.103801 9.516512 1.401843 0.000000 8.459592 6.185198 6.291149 4.222216 6.357546 2.784842 5.087860 4.853506 8.671676 7.539833 5.086351 2.417276 2.416756 6.733065 9.923784 7.872637 1.396220 1.394448 10.155271 9.221767 0.000000 4.653836 2.015178 2.973136 2.916240 3.792655 3.065416 2.161624 1.089512 5.661123 5.147945 4.260708 4.104582 2.970273 3.216405 7.050720 6.236189 4.863176 3.951515 7.858492 7.508157 4.799068 0.000000 4.309875 2.079625 3.231243 2.657932 2.621337 2.561088 2.190500 1.089645 4.803988 3.976311 4.091172 3.033493 3.069590 2.606076 6.161459 4.856784 3.826242 3.850417 6.739146 6.187174 4.176518 1.778037 0.000000 6.331365 4.895803 2.605174 2.109760 4.467860 3.296427 2.660736 4.122049 6.288841 5.302698 1.090842 3.794750 4.398143 4.935413 7.363554 5.603462 5.142746 5.605215 7.560657 6.771315 5.914310 4.753846 4.415991 0.000000 7.126416 5.213106 2.880094 2.119467 5.523334 3.128947 2.814832 4.226879 7.461337 6.586776 1.093842 4.088707 3.714490 5.678988 8.653853 7.104369 5.261246 4.981524 9.032264 8.335058 5.635451 4.454992 4.697991 1.777396 0.000000 7.541132 5.680993 3.780760 2.087845 5.424916 2.531095 3.307599 4.537817 7.547752 6.421351 1.088441 2.915759 3.475149 5.935286 8.694582 6.648370 4.036983 4.462315 8.840551 7.911907 4.693304 4.952355 4.597353 1.778869 1.778466 0.000000 6.681985 5.033251 4.486103 2.654081 4.134888 2.147502 3.552400 3.953386 6.381714 5.050410 3.183128 1.084108 3.399081 4.991632 7.489323 5.065427 2.160326 3.876685 7.474594 6.387123 3.405431 4.625129 3.335034 3.451839 4.206111 2.871721 0.000000 7.163803 4.558613 4.087844 2.666631 5.699627 2.147465 3.136490 3.216554 7.899302 7.077208 3.569669 3.399976 1.084189 5.551487 9.276357 7.857205 3.875740 2.160824 9.861589 9.229655 3.404081 2.696985 3.405329 4.543819 3.533897 3.811047 4.285929 0.000000 3.091806 5.623328 6.769157 8.164817 4.532884 8.923655 7.141269 6.800715 2.161781 3.436385 8.826314 9.010918 9.832800 4.449358 1.083601 3.916633 9.988141 10.729730 2.160338 3.416600 10.802694 7.622604 6.907480 8.197132 9.405929 9.583712 8.483935 9.980122 0.000000 4.746200 5.070122 5.284452 5.276376 2.743531 5.667587 5.065061 5.162093 3.409188 2.150592 5.753669 5.132427 6.925263 3.982652 3.916957 1.083948 6.032219 7.610696 3.419872 2.163708 7.222463 6.236244 4.717766 5.180949 6.728730 6.029391 4.267040 7.520266 5.000556 0.000000 8.419912 6.608470 6.633165 4.593064 5.983433 3.393184 5.511769 5.439134 8.185092 6.887245 5.254484 2.147831 3.875957 6.736415 9.269089 6.843555 1.084313 3.399922 9.212870 8.094497 2.155252 5.796654 4.566856 5.779067 6.104872 4.704758 2.487375 4.960041 10.252638 6.005728 0.000000 8.794417 6.240446 6.366099 4.600699 7.147052 3.393687 5.248002 4.917047 9.407256 8.479460 5.503595 3.876985 2.149411 7.149786 10.756128 9.102057 3.400619 1.084301 11.230558 10.480353 2.154330 4.397178 4.606120 6.496671 5.668757 5.340914 4.960967 2.487118 11.511489 8.625364 4.297898 0.000000 4.986986 7.077520 7.812339 8.801936 5.262438 9.470887 8.076026 7.946102 3.372493 3.875153 9.274942 9.225411 10.588649 5.755832 2.144611 3.407861 10.144862 11.392534 1.084074 2.156631 11.190544 8.927084 7.817940 8.520287 10.029271 9.829499 8.471882 10.943867 2.481523 4.310311 10.173516 12.302679 0.000000 5.594899 6.869749 7.225097 7.634733 4.611121 8.137462 7.260108 7.312488 3.849114 3.385950 7.992414 7.614928 9.383482 5.585852 3.406589 2.144078 8.460757 10.076085 2.153617 1.084235 9.660832 8.380088 6.967986 7.255576 8.901652 8.317417 6.721642 9.925362 4.304261 2.489486 8.327908 11.074749 2.474722 0.000000 9.335515 7.100107 7.360563 5.306562 7.262632 3.869187 6.149823 5.815005 9.529207 8.401118 6.141147 3.399082 3.399158 7.643070 10.753382 8.682785 2.153894 2.152483 10.951571 9.999818 1.084348 5.702931 5.085481 6.969126 6.672203 5.684685 4.302323 4.301404 11.631210 8.008913 2.482715 2.482278 11.967383 10.394923 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,-1.8572,-.903;-.5262,-1.8469,1.668;-2.2446,-.4251,1.2563;1.2522,.1827,-.2235;-3.1273,.2191,.3224;-1.2296,-1.2296,.8674;-.9898,-1.3473,-.6425;3.5988,-.1371,-.3405;2.5208,.7282,-.0466;-2.5082,-.2737,2.6938;-3.0266,1.5967,.12;-4.0898,-.5265,-.3583;1.3419,-1.0362,-.6271;4.9237,.2703,-.2117;2.7856,2.029,.3894;-3.8882,2.2265,-.775;-4.9443,.1077,-1.26;5.1677,1.5715,.2237;4.1084,2.4403,.5209;-4.8452,1.483,-1.4683;-1.6653,-2.0889,-1.0676;-1.1284,-.3961,-1.1558;-1.5824,-.0429,3.2226;-2.933,-1.1926,3.1081;-3.2165,.5412,2.8314;-2.2711,2.1601,.6559;-4.1635,-1.5934,-.1804;5.7419,-.4023,-.4405;1.962,2.6955,.6186;-3.8077,3.2957,-.9367;-5.6897,-.4722,-1.7927;6.191,1.9123,.3335;4.3229,3.4478,.8592;-5.5119,1.9751,-2.1677; 0.5598702 0.1502123 0.1388504 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 -1276.59707701203 -1276.59707701 1 1.272320400976e+03 -6.396403475334e+03 2.146001762273e+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 4.8046 258.05 0.0159 0.000 77 79 -0.40661 77 80 0.21505 77 82 0.15442 78 79 0.20099 78 80 -0.12275 78 82 0.44409 -1276.42050947 2 Singlet-A 5.0498 245.52 0.2417 0.000 77 79 0.14847 77 82 0.18936 78 79 0.57820 78 80 -0.19693 78 82 -0.20874 3 Singlet-A 5.0861 243.77 0.0028 0.000 78 79 0.25446 78 80 0.64000 4 Singlet-A 5.1209 242.11 0.0021 0.000 77 83 -0.25670 78 81 0.16809 78 83 0.61873 5 Singlet-A 5.2056 238.17 0.0061 0.000 75 79 0.20924 75 80 0.33577 75 81 -0.10349 76 80 0.26071 76 81 0.45192 78 81 0.15190 6 Singlet-A 5.3075 233.60 0.0248 0.000 74 80 -0.10444 76 79 0.16018 76 80 0.21236 76 81 -0.17492 77 81 0.13073 77 83 0.50062 78 81 0.25004 78 83 0.16212 7 Singlet-A 5.3090 233.54 0.0870 0.000 74 80 -0.17250 76 79 0.28093 76 80 0.42803 76 81 -0.17460 77 83 -0.27362 78 81 -0.18792 8 Singlet-A 5.3446 231.98 0.0010 0.000 76 81 -0.13928 77 83 -0.24431 78 81 0.58399 78 83 -0.25659 9 Singlet-A 5.3903 230.01 0.0029 0.000 77 79 0.32890 77 80 0.60939 10 Singlet-A 5.5052 225.21 0.1637 0.000 76 79 -0.21178 76 80 0.13773 77 79 0.37381 77 80 -0.19292 77 82 0.22011 78 82 0.37609 78 87 -0.11237 PT33199.300S 2022-11-14T15:07:32.000 -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 -10.18510 -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 -0.44081 -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 -0.28645 -0.27216 -0.26833 -0.25490 -0.24508 -0.23678 -0.03212 -0.03162 -0.02517 -0.02214 -0.01213 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 0.07283 0.07680 0.08006 0.08396 0.08962 0.09117 0.09269 0.10192 0.10320 0.10850 0.11244 0.11752 0.12142 0.12277 0.12557 0.12706 0.13183 0.13491 0.13674 0.14126 0.14353 0.14770 0.15057 0.15554 0.15774 0.15882 0.16339 0.16608 0.16805 0.17058 0.17482 0.17896 0.18296 0.18553 0.18711 0.18918 0.19270 0.19345 0.19837 0.20053 0.20207 0.20479 0.21083 0.21328 0.21428 0.21588 0.21762 0.22102 0.22212 0.22766 0.22917 0.23211 0.23394 0.23752 0.24032 0.24187 0.24472 0.24952 0.25145 0.25432 0.25594 0.26005 0.26425 0.26960 0.27357 0.27921 0.28127 0.28870 0.28937 0.29504 0.29826 0.30228 0.30403 0.31067 0.31369 0.31732 0.31973 0.32440 0.32831 0.33221 0.33432 0.33634 0.34044 0.34479 0.35044 0.35593 0.35750 0.36655 0.36948 0.37141 0.37754 0.38408 0.38747 0.39329 0.39805 0.41144 0.41404 0.42095 0.43212 0.44127 0.44709 0.46595 0.47139 0.48018 0.48810 0.49970 0.50762 0.51433 0.51991 0.52589 0.52834 0.53547 0.53926 0.54054 0.54361 0.55382 0.56133 0.56408 0.56764 0.57556 0.57924 0.58129 0.58347 0.59234 0.59333 0.59550 0.61139 0.61475 0.62266 0.63040 0.63802 0.64293 0.65162 0.66522 0.67511 0.67899 0.68204 0.68774 0.69452 0.69689 0.70011 0.70395 0.71138 0.71649 0.72314 0.72798 0.73200 0.73979 0.74432 0.74800 0.75661 0.76198 0.76623 0.77233 0.77751 0.78882 0.79743 0.81060 0.81408 0.81863 0.82555 0.82835 0.83233 0.83349 0.83677 0.84742 0.84978 0.85398 0.85991 0.87256 0.88054 0.88661 0.89964 0.90985 0.91551 0.91861 0.93186 0.94112 0.95039 0.95747 0.96173 0.96731 0.98921 1.00038 1.00264 1.01182 1.01431 1.02066 1.03155 1.03325 1.03858 1.03980 1.05599 1.06459 1.06855 1.07392 1.09039 1.09795 1.10881 1.12116 1.13720 1.14124 1.15227 1.16155 1.17030 1.19214 1.21035 1.22479 1.23814 1.25427 1.26145 1.27700 1.28991 1.29410 1.30077 1.31146 1.33367 1.33786 1.35533 1.39296 1.39930 1.41080 1.43747 1.44727 1.45646 1.48229 1.48451 1.49474 1.49937 1.50782 1.51171 1.51773 1.52639 1.54107 1.56338 1.56801 1.57062 1.57335 1.57558 1.57992 1.59033 1.60306 1.61265 1.62796 1.63390 1.64753 1.65202 1.65635 1.66125 1.66802 1.67661 1.68577 1.69458 1.70244 1.72619 1.73594 1.74195 1.74732 1.75339 1.75785 1.77112 1.77551 1.77985 1.80374 1.82558 1.83419 1.84518 1.87263 1.87675 1.88501 1.88779 1.89041 1.90083 1.90327 1.91198 1.91745 1.91899 1.92725 1.93644 1.94275 1.96013 1.96443 1.97263 1.98389 1.99445 2.00098 2.00736 2.01907 2.03170 2.03772 2.04346 2.04966 2.07181 2.08112 2.08579 2.09299 2.11370 2.11846 2.13652 2.16178 2.18616 2.20735 2.21534 2.22976 2.27228 2.28352 2.30294 2.32243 2.32389 2.35596 2.37854 2.39998 2.40265 2.41212 2.42065 2.42796 2.44084 2.45427 2.46135 2.48279 2.50770 2.53627 2.55279 2.55708 2.59247 2.60061 2.60835 2.61878 2.64540 2.65199 2.66602 2.66746 2.68002 2.69807 2.69945 2.70565 2.72444 2.72795 2.73206 2.74013 2.74571 2.76188 2.76896 2.77198 2.78475 2.78926 2.79263 2.80088 2.80220 2.81052 2.83408 2.83893 2.84809 2.86099 2.86421 2.88284 2.89662 2.89783 2.90223 2.91382 2.92854 2.93125 2.94458 2.94902 2.96662 2.98601 2.99301 3.02955 3.03520 3.04693 3.07052 3.07832 3.10888 3.13744 3.15076 3.17990 3.18887 3.21144 3.28733 3.33011 3.34109 3.35712 3.37285 3.38530 3.39375 3.41169 3.42510 3.46889 3.49562 3.50129 3.52971 3.55001 3.58216 3.59520 3.64250 3.65474 3.75954 3.78667 3.81403 3.84870 3.88874 3.90825 3.96852 3.98081 3.99537 4.01832 4.03190 4.04024 4.05951 4.06955 4.10815 4.14819 4.16484 4.17160 4.20654 4.49364 4.83107 4.84243 4.88214 5.00003 5.02054 5.04435 5.13379 5.24949 5.43302 5.76669 5.81143 7.99585 17.29508 17.52283 17.54737 23.57661 23.63384 23.82725 23.85102 23.91391 23.91906 23.94489 23.95312 23.96190 23.96557 24.03551 24.07304 24.09006 24.09143 24.17871 24.19047 35.59274 35.65917 49.92916 50.02855 189.16628 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 -0.202877 -0.073362 -0.416059 0.431551 0.146234 -1.188698 0.047409 -0.212251 1.648090 -1.431846 -0.211940 0.643438 0.123103 0.272948 -0.427950 -0.381237 -0.411410 -0.331314 -0.016735 -0.413586 -0.101966 0.229126 0.240205 0.188070 0.185920 0.186438 0.169739 0.161561 0.169661 0.157729 0.165429 0.165302 0.163297 0.162235 0.163744 -0.00000 -4.5526 3.6965 -1.9066 6.1665 -96.6796 -126.5221 -131.3586 3.8021 3.0518 8.3409 21.5072 -8.3353 -13.1719 3.8021 3.0518 8.3409 18.9564 31.4288 10.3762 -16.3882 -2.3241 -26.2345 -39.7963 6.8434 -9.2195 13.6112 -7389.3486 -1613.4147 -975.8173 89.5143 193.0997 22.0401 42.7452 -45.6300 13.3943 -1507.3202 -1510.5098 -472.1131 3.0125 62.8594 -24.1324 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 APULGAR 2022-11-14T00:00:00.000 0 Electronic spectrum mefenacet CONF15 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1276.597077 RMSD=2.250e-09 PG=C01 [X(C16H14N2O2S1)] 0 1.7235460352 2.9401614071 0.7795152651 0 -0.4933186493 1.5551119463 1.1690344488 0 -1.7165792642 1.2966207379 -1.2350583426 0 -2.2516927324 -0.8827327668 -0.90606188 0 1.2269701614 0.4814038952 0.0022104409 0 -2.4236169391 -1.9989910234 -0.0169226149 0 -1.7852384681 0.3170351779 -0.491781676 0 -1.3411813269 0.4097473552 0.9729380508 0 2.9828114651 2.0717148707 -0.1002473041 0 2.5179946223 0.7775890446 -0.4263997551 0 -2.6815842902 -1.0231960293 -2.3040253446 0 -1.5486915781 -3.0837901435 -0.0989920068 0 -3.4704958902 -2.003868403 0.9048058319 0 0.7190608228 1.4892605406 0.6209850777 0 4.254291749 2.5081643855 -0.4619095306 0 3.3517428581 -0.0915864628 -1.134795483 0 -1.7194432491 -4.172722904 0.7525916572 0 -3.631662433 -3.0929430087 1.7611849632 0 5.0715342911 1.6267013118 -1.1673267785 0 4.6231150002 0.3407381523 -1.4995649246 0 -2.7581736556 -4.177278675 1.6855696328 0 -2.2058854518 0.589320016 1.610963534 0 -0.8286945038 -0.4928007383 1.3047370044 0 -1.9136026407 -0.6335611036 -2.9735961136 0 -3.6136315389 -0.4780003309 -2.4787837277 0 -2.8411436713 -2.0795928493 -2.5120410475 0 -0.7392288964 -3.0619890957 -0.8198143693 0 -4.1489766557 -1.1592803871 0.9472474478 0 4.5996512568 3.5027971525 -0.2057391253 0 2.9986198125 -1.0842333712 -1.3895513333 0 -1.0375570913 -5.0136906892 0.6930949445 0 -4.4426896332 -3.095128182 2.4808641399 0 6.0656361435 1.9434707848 -1.461664366 0 5.2763992986 -0.3270805473 -2.0498413944 0 -2.886253311 -5.0244141893 2.3502258293 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:1.7235,2.9402,.7795;-.4933,1.5551,1.169;-1.7166,1.2966,-1.2351;-2.2517,-.8827,-.9061;1.227,.4814,.0022;-2.4236,-1.999,-.0169;-1.7852,.317,-.4918;-1.3412,.4097,.9729;2.9828,2.0717,-.1002;2.518,.7776,-.4264;-2.6816,-1.0232,-2.304;-1.5487,-3.0838,-.099;-3.4705,-2.0039,.9048;.7191,1.4893,.621;4.2543,2.5082,-.4619;3.3517,-.0916,-1.1348;-1.7194,-4.1727,.7526;-3.6317,-3.0929,1.7612;5.0715,1.6267,-1.1673;4.6231,.3407,-1.4996;-2.7582,-4.1773,1.6856;-2.2059,.5893,1.611;-.8287,-.4928,1.3047;-1.9136,-.6336,-2.9736;-3.6136,-.478,-2.4788;-2.8411,-2.0796,-2.512;-.7392,-3.062,-.8198;-4.149,-1.1593,.9472;4.5997,3.5028,-.2057;2.9986,-1.0842,-1.3896;-1.0376,-5.0137,.6931;-4.4427,-3.0951,2.4809;6.0656,1.9435,-1.4617;5.2764,-.3271,-2.0498;-2.8863,-5.0244,2.3502; 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 CONF15 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 1701.5175912909 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 -0.0330209250 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.642835 0.000000 4.312099 2.709769 0.000000 5.766993 3.652532 2.268076 0.000000 2.626077 2.339598 3.295436 3.845377 0.000000 6.498346 4.214759 3.583966 1.437414 4.413560 0.000000 4.561640 2.441352 1.231569 1.352276 3.056869 2.448876 0.000000 3.979065 1.438466 2.408883 2.455642 2.746425 2.820197 1.533358 0.000000 1.764633 3.736500 4.896207 6.064498 2.371195 6.768091 5.095734 4.755079 0.000000 2.600404 3.495420 4.342227 5.073131 1.392184 5.683009 4.328302 4.121492 1.413220 0.000000 6.679940 4.847507 2.730472 1.469299 4.781144 2.499912 2.425672 3.819489 6.820593 5.814114 0.000000 6.911390 4.923527 4.528447 2.447494 4.519419 1.396073 3.431596 3.660177 6.863946 5.617418 3.223611 0.000000 7.171973 4.647552 4.306794 2.453909 5.390496 1.394834 3.190163 3.219342 7.698421 6.735773 3.446839 2.422225 0.000000 1.771789 1.332126 3.068281 4.096779 1.287101 4.738275 2.980583 2.352407 2.446221 2.199921 5.141256 5.154984 5.462132 0.000000 2.851742 5.109608 6.141408 7.350054 3.672580 8.068886 6.424785 6.145849 1.392103 2.451710 7.998142 8.066987 9.049790 3.835190 0.000000 3.937906 4.775327 5.255955 5.663632 2.477047 6.184061 5.193170 5.168889 2.426164 1.397293 6.215789 5.834418 7.372906 3.537352 2.833033 0.000000 7.902406 5.872384 5.819320 3.722695 5.559255 2.411042 4.659477 4.603332 7.863303 6.622046 4.493122 1.392884 2.791645 6.166172 9.044047 6.777524 0.000000 8.126517 5.639526 5.649185 3.728747 6.283013 2.412006 4.484762 4.258694 8.595923 7.588467 4.659660 2.792689 1.394792 6.420704 9.924859 8.134051 2.416561 0.000000 4.089547 6.035834 6.796472 7.745655 4.178540 8.405139 7.013339 6.869107 2.387354 2.791152 8.271934 8.194965 9.510050 4.707544 1.393727 2.431307 9.134374 10.324575 0.000000 4.512062 5.896950 6.416806 7.008003 3.716035 7.571591 6.487155 6.456846 2.764953 2.402926 7.474363 7.195846 8.762689 4.588842 2.431151 1.391527 8.103801 9.516512 1.401843 0.000000 8.459592 6.185198 6.291149 4.222216 6.357546 2.784842 5.087860 4.853506 8.671676 7.539833 5.086351 2.417276 2.416756 6.733065 9.923784 7.872637 1.396220 1.394448 10.155271 9.221767 0.000000 4.653836 2.015178 2.973136 2.916240 3.792655 3.065416 2.161624 1.089512 5.661123 5.147945 4.260708 4.104582 2.970273 3.216405 7.050720 6.236189 4.863176 3.951515 7.858492 7.508157 4.799068 0.000000 4.309875 2.079625 3.231243 2.657932 2.621337 2.561088 2.190500 1.089645 4.803988 3.976311 4.091172 3.033493 3.069590 2.606076 6.161459 4.856784 3.826242 3.850417 6.739146 6.187174 4.176518 1.778037 0.000000 6.331365 4.895803 2.605174 2.109760 4.467860 3.296427 2.660736 4.122049 6.288841 5.302698 1.090842 3.794750 4.398143 4.935413 7.363554 5.603462 5.142746 5.605215 7.560657 6.771315 5.914310 4.753846 4.415991 0.000000 7.126416 5.213106 2.880094 2.119467 5.523334 3.128947 2.814832 4.226879 7.461337 6.586776 1.093842 4.088707 3.714490 5.678988 8.653853 7.104369 5.261246 4.981524 9.032264 8.335058 5.635451 4.454992 4.697991 1.777396 0.000000 7.541132 5.680993 3.780760 2.087845 5.424916 2.531095 3.307599 4.537817 7.547752 6.421351 1.088441 2.915759 3.475149 5.935286 8.694582 6.648370 4.036983 4.462315 8.840551 7.911907 4.693304 4.952355 4.597353 1.778869 1.778466 0.000000 6.681985 5.033251 4.486103 2.654081 4.134888 2.147502 3.552400 3.953386 6.381714 5.050410 3.183128 1.084108 3.399081 4.991632 7.489323 5.065427 2.160326 3.876685 7.474594 6.387123 3.405431 4.625129 3.335034 3.451839 4.206111 2.871721 0.000000 7.163803 4.558613 4.087844 2.666631 5.699627 2.147465 3.136490 3.216554 7.899302 7.077208 3.569669 3.399976 1.084189 5.551487 9.276357 7.857205 3.875740 2.160824 9.861589 9.229655 3.404081 2.696985 3.405329 4.543819 3.533897 3.811047 4.285929 0.000000 3.091806 5.623328 6.769157 8.164817 4.532884 8.923655 7.141269 6.800715 2.161781 3.436385 8.826314 9.010918 9.832800 4.449358 1.083601 3.916633 9.988141 10.729730 2.160338 3.416600 10.802694 7.622604 6.907480 8.197132 9.405929 9.583712 8.483935 9.980122 0.000000 4.746200 5.070122 5.284452 5.276376 2.743531 5.667587 5.065061 5.162093 3.409188 2.150592 5.753669 5.132427 6.925263 3.982652 3.916957 1.083948 6.032219 7.610696 3.419872 2.163708 7.222463 6.236244 4.717766 5.180949 6.728730 6.029391 4.267040 7.520266 5.000556 0.000000 8.419912 6.608470 6.633165 4.593064 5.983433 3.393184 5.511769 5.439134 8.185092 6.887245 5.254484 2.147831 3.875957 6.736415 9.269089 6.843555 1.084313 3.399922 9.212870 8.094497 2.155252 5.796654 4.566856 5.779067 6.104872 4.704758 2.487375 4.960041 10.252638 6.005728 0.000000 8.794417 6.240446 6.366099 4.600699 7.147052 3.393687 5.248002 4.917047 9.407256 8.479460 5.503595 3.876985 2.149411 7.149786 10.756128 9.102057 3.400619 1.084301 11.230558 10.480353 2.154330 4.397178 4.606120 6.496671 5.668757 5.340914 4.960967 2.487118 11.511489 8.625364 4.297898 0.000000 4.986986 7.077520 7.812339 8.801936 5.262438 9.470887 8.076026 7.946102 3.372493 3.875153 9.274942 9.225411 10.588649 5.755832 2.144611 3.407861 10.144862 11.392534 1.084074 2.156631 11.190544 8.927084 7.817940 8.520287 10.029271 9.829499 8.471882 10.943867 2.481523 4.310311 10.173516 12.302679 0.000000 5.594899 6.869749 7.225097 7.634733 4.611121 8.137462 7.260108 7.312488 3.849114 3.385950 7.992414 7.614928 9.383482 5.585852 3.406589 2.144078 8.460757 10.076085 2.153617 1.084235 9.660832 8.380088 6.967986 7.255576 8.901652 8.317417 6.721642 9.925362 4.304261 2.489486 8.327908 11.074749 2.474722 0.000000 9.335515 7.100107 7.360563 5.306562 7.262632 3.869187 6.149823 5.815005 9.529207 8.401118 6.141147 3.399082 3.399158 7.643070 10.753382 8.682785 2.153894 2.152483 10.951571 9.999818 1.084348 5.702931 5.085481 6.969126 6.672203 5.684685 4.302323 4.301404 11.631210 8.008913 2.482715 2.482278 11.967383 10.394923 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,-1.8572,-.903;-.5262,-1.8469,1.668;-2.2446,-.4251,1.2563;1.2522,.1827,-.2235;-3.1273,.2191,.3224;-1.2296,-1.2296,.8674;-.9898,-1.3473,-.6425;3.5988,-.1371,-.3405;2.5208,.7282,-.0466;-2.5082,-.2737,2.6938;-3.0266,1.5967,.12;-4.0898,-.5265,-.3583;1.3419,-1.0362,-.6271;4.9237,.2703,-.2117;2.7856,2.029,.3894;-3.8882,2.2265,-.775;-4.9443,.1077,-1.26;5.1677,1.5715,.2237;4.1084,2.4403,.5209;-4.8452,1.483,-1.4683;-1.6653,-2.0889,-1.0676;-1.1284,-.3961,-1.1558;-1.5824,-.0429,3.2226;-2.933,-1.1926,3.1081;-3.2165,.5412,2.8314;-2.2711,2.1601,.6559;-4.1635,-1.5934,-.1804;5.7419,-.4023,-.4405;1.962,2.6955,.6186;-3.8077,3.2957,-.9367;-5.6897,-.4722,-1.7927;6.191,1.9123,.3335;4.3229,3.4478,.8592;-5.5119,1.9751,-2.1677; 0.5598702 0.1502123 0.1388504 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 -1276.60119784213 -1276.66640288368 -0.065205041546 -1276.66623863377 0.000164249915 -1276.66682026524 -0.000581631477 -1276.66684299771 -0.000022732468 -1276.66684596480 -0.000002967088 -1276.66684663630 -0.000000671504 -1276.66684666888 -0.000000032580 -1276.66684667571 -0.000000006831 -1276.66684667585 -0.000000000133 -1276.66684667599 -0.000000000144 -1276.66684667609 -0.000000000103 -1276.66684667595 0.000000000142 -1276.66684668 13 1.271990000189e+03 -6.396472111947e+03 2.146331030010e+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. PT30382.300S 2022-11-14T15:28:45.000 -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 -0.52267 -0.51790 -0.50489 -0.49321 -0.48357 -0.47778 -0.46159 -0.45965 -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 -0.25442 -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 0.08273 0.08745 0.08989 0.09076 0.09989 0.10180 0.10698 0.10998 0.11547 0.11930 0.12089 0.12314 0.12509 0.12963 0.13200 0.13447 0.13863 0.14099 0.14501 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 0.20496 0.20578 0.20681 0.20773 0.21190 0.21503 0.21619 0.22188 0.22292 0.22616 0.22820 0.23101 0.23442 0.23520 0.23765 0.24160 0.24453 0.24788 0.25076 0.25325 0.25640 0.25763 0.26401 0.26511 0.27015 0.27274 0.27934 0.28330 0.28585 0.28931 0.29362 0.29388 0.30143 0.30252 0.30575 0.30800 0.31058 0.31233 0.31679 0.31769 0.32053 0.32754 0.32884 0.33494 0.34171 0.34368 0.34405 0.34721 0.35475 0.35609 0.35950 0.36336 0.36836 0.37163 0.37414 0.38221 0.38655 0.38724 0.38861 0.39823 0.39858 0.40300 0.40962 0.41261 0.41797 0.42050 0.42764 0.43233 0.43249 0.43582 0.44086 0.44853 0.44877 0.45296 0.45932 0.46406 0.46604 0.46784 0.47451 0.47873 0.48483 0.48694 0.49222 0.49466 0.49856 0.50277 0.50533 0.51084 0.51963 0.52307 0.52655 0.53211 0.54005 0.54408 0.54774 0.55075 0.55377 0.55981 0.56095 0.56276 0.56395 0.56971 0.57196 0.57711 0.58020 0.58278 0.58755 0.58865 0.59416 0.60071 0.60309 0.60564 0.60879 0.61316 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 0.68451 0.69132 0.69525 0.70245 0.70755 0.71218 0.71886 0.72422 0.72656 0.73190 0.73302 0.73758 0.73909 0.74229 0.74749 0.75294 0.75803 0.75901 0.76417 0.77058 0.77250 0.77927 0.78004 0.78137 0.79078 0.79527 0.80362 0.80942 0.81674 0.82175 0.82428 0.82834 0.83096 0.83433 0.84999 0.85481 0.85901 0.86173 0.87434 0.89154 0.89329 0.89731 0.90439 0.90752 0.91908 0.92341 0.92711 0.93996 0.94407 0.95229 0.95592 0.96225 0.96551 0.97072 0.97543 0.98206 0.98911 0.99243 1.00165 1.00723 1.01307 1.01923 1.03003 1.04048 1.04776 1.05008 1.05695 1.06766 1.07124 1.07786 1.08647 1.08709 1.09194 1.09631 1.09893 1.10161 1.10541 1.11066 1.11900 1.12243 1.12653 1.12929 1.13777 1.14270 1.14980 1.15210 1.15563 1.15746 1.16784 1.17615 1.17759 1.18057 1.18579 1.19092 1.19452 1.20265 1.20696 1.20973 1.21344 1.21549 1.22412 1.22511 1.22803 1.23330 1.24118 1.24589 1.24686 1.25236 1.25644 1.26270 1.26995 1.27493 1.27893 1.28156 1.29009 1.29438 1.29672 1.30131 1.30254 1.31245 1.31666 1.31957 1.32708 1.33377 1.33872 1.34629 1.34855 1.35118 1.35703 1.36507 1.37031 1.37337 1.37915 1.38405 1.38702 1.39320 1.39948 1.40246 1.41368 1.41935 1.42019 1.42191 1.42559 1.43382 1.44153 1.44438 1.45047 1.45751 1.45863 1.46346 1.47390 1.48148 1.48265 1.49349 1.49471 1.49786 1.50309 1.51079 1.52800 1.52920 1.53584 1.54435 1.54783 1.55041 1.56100 1.56904 1.58044 1.58729 1.58896 1.59482 1.60478 1.61354 1.61837 1.62753 1.64104 1.64904 1.66051 1.66582 1.68215 1.69365 1.70327 1.70721 1.71694 1.72771 1.74095 1.74609 1.75837 1.76421 1.77314 1.77578 1.78351 1.80096 1.80674 1.81536 1.82467 1.84025 1.85855 1.86408 1.87534 1.88254 1.89522 1.91291 1.91733 1.93041 1.93668 1.94425 1.94815 1.96154 1.96481 1.97572 1.97812 1.98271 1.98936 2.00001 2.00758 2.01087 2.01460 2.01895 2.02394 2.04391 2.04569 2.05427 2.06035 2.06841 2.07965 2.08608 2.10369 2.11591 2.11715 2.12745 2.13226 2.13667 2.15240 2.15908 2.17473 2.18899 2.19786 2.20470 2.22749 2.23672 2.25139 2.26500 2.27573 2.30311 2.33994 2.34815 2.35983 2.36406 2.37327 2.38382 2.39465 2.40348 2.41022 2.41373 2.42806 2.44852 2.45065 2.48305 2.49153 2.50874 2.51973 2.53102 2.54443 2.55583 2.56202 2.57215 2.58214 2.58823 2.59490 2.62427 2.63816 2.64478 2.66054 2.66241 2.67843 2.70104 2.71227 2.71334 2.75158 2.76369 2.77511 2.78348 2.79235 2.79610 2.80506 2.80751 2.81017 2.81480 2.81610 2.81869 2.82910 2.83234 2.84338 2.85135 2.85947 2.86947 2.87358 2.88083 2.88506 2.89067 2.89378 2.89854 2.90083 2.90564 2.91208 2.91761 2.92516 2.93643 2.93916 2.95091 2.95718 2.96673 2.97350 2.98917 2.99987 3.01894 3.02681 3.03119 3.04149 3.05005 3.05391 3.06641 3.07494 3.08362 3.11278 3.11967 3.13263 3.15148 3.15825 3.15993 3.16683 3.18288 3.19610 3.19846 3.20893 3.22018 3.22556 3.22869 3.24124 3.24336 3.24838 3.25313 3.26126 3.26385 3.26610 3.27068 3.27450 3.28404 3.29155 3.29782 3.29996 3.31379 3.32092 3.33716 3.35201 3.36317 3.36480 3.37188 3.37763 3.38026 3.39671 3.39786 3.40289 3.41293 3.41960 3.42891 3.44135 3.45081 3.45992 3.47933 3.48770 3.49317 3.49668 3.51067 3.51362 3.52956 3.55409 3.56373 3.57562 3.58483 3.58692 3.60388 3.61467 3.61808 3.62842 3.63549 3.64440 3.64772 3.66970 3.67312 3.68644 3.68901 3.70824 3.71008 3.73053 3.74322 3.75311 3.76475 3.77226 3.77320 3.78296 3.78955 3.79597 3.79715 3.80230 3.81745 3.83467 3.83553 3.84633 3.85927 3.88943 3.90542 3.92821 3.95045 3.97064 3.97380 3.99455 4.00692 4.04025 4.06551 4.08844 4.09933 4.10297 4.13296 4.15097 4.15860 4.16383 4.17231 4.17709 4.18763 4.20876 4.21074 4.21876 4.23125 4.26430 4.27216 4.28697 4.29469 4.29939 4.30938 4.31101 4.31915 4.32602 4.32665 4.34122 4.34844 4.34990 4.36272 4.36679 4.38303 4.38665 4.39733 4.40476 4.41035 4.41813 4.42150 4.43626 4.44104 4.45562 4.46063 4.46963 4.47204 4.48821 4.51004 4.51262 4.53351 4.55169 4.55664 4.56150 4.57271 4.58033 4.59253 4.60021 4.60169 4.62321 4.63018 4.65586 4.66830 4.68532 4.69363 4.70738 4.73574 4.74554 4.75199 4.77276 4.79487 4.82071 4.83760 4.84136 4.86583 4.86793 4.89173 4.89328 4.90217 4.92036 4.94590 4.97638 4.99944 5.03079 5.03609 5.05002 5.05843 5.06503 5.11854 5.14612 5.17086 5.21886 5.27793 5.30658 5.32502 5.34752 5.37002 5.38105 5.39584 5.41182 5.44347 5.45849 5.48204 5.50921 5.52456 5.58861 5.63686 5.65355 5.66473 5.71269 5.76732 5.77604 5.81101 5.81822 5.88411 5.88752 5.90833 5.91480 5.94123 5.94527 5.95543 5.96367 5.99296 6.00259 6.04518 6.05756 6.12187 6.13689 6.29386 6.31676 6.34339 6.42013 6.57616 6.59953 6.64942 6.72361 6.93265 6.94031 7.07813 7.09298 7.09433 7.10138 7.12076 7.14429 7.15353 7.16470 7.17986 7.19784 7.21319 7.23221 7.25053 7.28477 7.29697 7.30621 7.31945 7.32432 7.32599 7.35229 7.35952 7.38420 7.39008 7.40272 7.40483 7.41328 7.41761 7.42602 7.44361 7.44561 7.44712 7.46827 7.48060 7.49391 7.51808 7.56921 7.58649 7.59933 7.62511 7.63093 7.63391 7.64884 7.65670 7.69363 7.74427 7.79401 7.85415 7.86050 7.87921 7.89963 7.91382 7.93699 7.94127 7.94654 7.95825 7.96948 7.97354 7.98126 7.98812 8.00764 8.02996 8.06099 8.10331 8.12431 8.14945 8.23430 8.24748 8.28197 8.30388 8.30622 8.40701 8.43345 8.44068 8.47277 8.48228 8.53268 8.59584 8.65049 8.71065 9.35934 9.38084 10.46625 10.57432 10.60822 10.68472 10.69963 10.87843 11.12333 11.26236 11.41285 11.43253 14.40961 14.44752 14.47348 14.49949 14.57133 14.68638 14.82784 14.98467 15.08309 15.12327 17.49160 17.96288 18.00069 23.97482 23.99775 24.37084 24.41519 24.88970 24.95420 24.95624 24.97966 25.05421 25.16859 25.34198 25.38192 25.39923 25.40125 25.77138 25.80089 36.19064 36.34907 50.27765 50.46239 189.68904 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 -0.388929 -0.533547 -0.862714 -0.208281 -0.841284 -0.122713 0.645251 0.320816 1.046207 -0.222155 -0.110938 -0.070492 0.080682 0.793404 -0.627137 0.189013 -0.300695 -0.163410 -0.271340 -0.368991 -0.317756 0.191172 0.226941 0.172115 0.157679 0.170399 0.168121 0.157140 0.158039 0.163705 0.156006 0.157532 0.151449 0.151193 0.153518 -0.00000 -4.5492 3.5567 -1.9039 6.0804 -97.3093 -126.1638 -130.9583 3.5430 2.8777 8.3418 20.8345 -8.0200 -12.8145 3.5430 2.8777 8.3418 15.9974 28.8974 9.7083 -15.7984 -3.2346 -25.1319 -38.4918 6.4279 -9.4628 13.1397 -7415.2049 -1611.9056 -975.4038 82.9369 184.9210 19.7152 42.5403 -45.3725 14.0465 -1509.5719 -1509.0706 -470.6654 2.8762 60.5437 -23.8991 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 APULGAR 2022-11-14T00:00:00.000 0 Single Point mefenacet CONF15octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1276.6668467 RMSD=2.488e-09 Dipole=-0.5353452,-2.2330879,0.6703103 Quadrupole=8.2437546,-2.1615701,-6.0821845,10.3677899,-8.055574,2.4318906 PG=C01 [X(C16H14N2O2S1)] 0 1.7235460352 2.9401614071 0.7795152651 0 -0.4933186493 1.5551119463 1.1690344488 0 -1.7165792642 1.2966207379 -1.2350583426 0 -2.2516927324 -0.8827327668 -0.90606188 0 1.2269701614 0.4814038952 0.0022104409 0 -2.4236169391 -1.9989910234 -0.0169226149 0 -1.7852384681 0.3170351779 -0.491781676 0 -1.3411813269 0.4097473552 0.9729380508 0 2.9828114651 2.0717148707 -0.1002473041 0 2.5179946223 0.7775890446 -0.4263997551 0 -2.6815842902 -1.0231960293 -2.3040253446 0 -1.5486915781 -3.0837901435 -0.0989920068 0 -3.4704958902 -2.003868403 0.9048058319 0 0.7190608228 1.4892605406 0.6209850777 0 4.254291749 2.5081643855 -0.4619095306 0 3.3517428581 -0.0915864628 -1.134795483 0 -1.7194432491 -4.172722904 0.7525916572 0 -3.631662433 -3.0929430087 1.7611849632 0 5.0715342911 1.6267013118 -1.1673267785 0 4.6231150002 0.3407381523 -1.4995649246 0 -2.7581736556 -4.177278675 1.6855696328 0 -2.2058854518 0.589320016 1.610963534 0 -0.8286945038 -0.4928007383 1.3047370044 0 -1.9136026407 -0.6335611036 -2.9735961136 0 -3.6136315389 -0.4780003309 -2.4787837277 0 -2.8411436713 -2.0795928493 -2.5120410475 0 -0.7392288964 -3.0619890957 -0.8198143693 0 -4.1489766557 -1.1592803871 0.9472474478 0 4.5996512568 3.5027971525 -0.2057391253 0 2.9986198125 -1.0842333712 -1.3895513333 0 -1.0375570913 -5.0136906892 0.6930949445 0 -4.4426896332 -3.095128182 2.4808641399 0 6.0656361435 1.9434707848 -1.461664366 0 5.2763992986 -0.3270805473 -2.0498413944 0 -2.886253311 -5.0244141893 2.3502258293