Gaussian 16 GINC-CIBELES02 PAULAPLA Optimization imibenconazole_cis CONF35 octanol EM64L-G16RevC.01 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2564778/Gau-19289.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564778/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CONF3 #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 imibenconazole_cis CONF35 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 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 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 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 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 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.724 1.7336 1.7313 1.8193 1.7535 1.3343 1.4347 1.337 1.2581 1.3838 1.3077 1.3088 1.3494 1.5151 1.092 1.0911 1.4999 1.0889 1.0919 1.3902 1.3917 1.3866 1.0821 1.3858 1.0833 1.395 1.3948 1.3847 1.0816 1.3866 1.0816 1.0788 1.3842 1.3834 1.0827 1.3847 1.0812 1.3851 1.0813 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 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 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 100.8038 120.7617 110.0556 129.1612 125.1355 102.5157 102.7078 112.9972 109.1248 108.8875 109.7546 109.2713 106.6005 112.8703 109.0231 103.9599 111.5655 111.5506 107.4713 119.8543 111.508 128.6014 120.3742 120.9946 118.6228 121.151 119.8305 119.0124 121.0394 120.1497 118.8066 120.6782 120.9937 117.9648 119.0573 120.126 120.8123 119.1249 120.1924 120.6825 109.8621 123.0571 127.0808 119.076 119.4214 121.5026 121.3265 119.1028 119.5618 119.515 119.4849 120.9995 118.9669 120.16 120.872 119.1852 119.9328 120.8819 119.1739 119.8066 121.0162 114.8575 121.8642 123.2773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 D85 D86 D87 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 59.602 -64.9671 -179.357 16.4047 -161.5854 -178.4387 0.0248 61.4916 -60.9064 -176.8976 -116.6468 120.9552 4.964 0.2101 -179.8669 178.5072 -1.5698 -168.6199 8.9872 -118.2128 68.8468 -0.2536 -179.8853 -0.3364 179.7444 0.3773 -179.9968 -151.2894 30.9412 -29.2441 152.9864 87.3164 -90.453 -119.6689 59.269 3.4993 -177.5629 123.7099 -57.3522 178.4537 -0.6376 -0.509 -179.6004 -178.34 0.895 0.6161 179.851 -0.1016 -179.3541 178.9971 -0.2554 -0.1104 179.7432 -179.3555 0.4982 4.4848 -175.489 177.6341 -2.3397 174.7502 -4.1595 1.6236 -177.2862 -179.08 0.6261 0.1671 179.8733 179.1844 -0.5219 -0.6685 179.6252 -178.5127 1.1124 1.4611 -178.9139 -0.0544 -179.9845 178.8504 -1.0796 179.5139 0.1891 -0.1084 -179.4332 179.7994 -0.8801 -0.2713 179.0493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 685 A 660 A 1069 685 2805.3946323217 38 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= 660 RedAO= T EigKep= 1.14D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 8.61D-07 NBFU= 657 Berny optimization. local minimum Step number 24 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00311 0.00501 0.00727 0.01516 0.01666 0.01887 0.02035 0.02130 0.02197 0.02227 0.02249 0.02258 0.02265 0.02272 0.02273 0.02277 0.02285 0.02295 0.02304 0.02334 0.02343 0.02454 0.02631 0.02663 0.02704 0.03109 0.03426 0.04489 0.05352 0.06458 0.06710 0.06809 0.07626 0.09833 0.10407 0.11796 0.13326 0.14305 0.15766 0.15807 0.15978 0.15995 0.16001 0.16009 0.16016 0.16022 0.16039 0.18513 0.21897 0.22298 0.22662 0.23030 0.23322 0.23627 0.23898 0.24054 0.24508 0.24541 0.24951 0.24987 0.25011 0.25207 0.25699 0.25736 0.27063 0.27753 0.28490 0.29892 0.31166 0.32244 0.32660 0.32971 0.34610 0.34652 0.35020 0.35143 0.35597 0.35698 0.35732 0.35802 0.35830 0.35847 0.35856 0.36156 0.36201 0.40211 0.42747 0.43200 0.43325 0.44177 0.44372 0.46940 0.47451 0.47697 0.47879 0.48138 0.48189 0.48303 0.48853 0.48994 0.51798 0.53793 0.56202 0.58502 0.61482 0.65196 0.85327 -4.51463410e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.32075 3.34207 3.33387 3.49460 3.34760 2.56827 2.74411 2.54590 2.39713 2.64226 2.49504 2.50051 2.57628 2.89057 2.06254 2.06289 2.84430 2.05790 2.06371 2.64142 2.64504 2.63439 2.04590 2.62990 2.05030 2.65094 2.65005 2.62617 2.04633 2.63070 2.04638 2.03778 2.62698 2.62490 2.04777 2.62642 2.04410 2.62825 2.04572 2.03950 1.77326 2.10964 1.91512 2.25843 2.15615 1.79183 1.79860 1.96602 1.89696 1.88540 1.92753 1.90296 1.88274 1.97986 1.87992 1.80032 1.95465 1.94597 1.89492 2.10331 1.95712 2.22257 2.10639 2.10447 2.07232 2.11188 2.08941 2.08187 2.11363 2.09164 2.07790 2.11273 2.11021 2.05599 2.07444 2.10351 2.10522 2.07290 2.10586 2.10443 1.91936 2.14423 2.21947 2.08718 2.07216 2.12379 2.11957 2.06963 2.09399 2.08183 2.08021 2.12115 2.07059 2.09970 2.11289 2.07563 2.10124 2.10630 2.07658 2.08677 2.11983 1.99987 2.12772 2.15559 1.20002 -0.97355 -2.97552 0.23120 -2.89135 -3.14004 0.00153 1.07871 -1.06317 -3.10161 -2.06285 2.07845 0.04001 -0.00084 -3.12630 3.14072 0.01526 -2.98563 0.13377 -2.07465 1.16822 -0.00175 3.13629 -0.00022 3.12437 0.00129 -3.13670 -2.42138 0.74085 -0.29673 2.86550 1.76905 -1.35190 -1.92337 1.21426 0.20921 -2.93635 2.33649 -0.80907 3.13191 -0.00246 -0.00579 -3.14016 -3.13092 0.00685 0.00678 -3.13863 -0.00232 -3.13876 3.13208 -0.00436 0.00037 -3.14039 -3.13743 0.00500 0.06079 -3.09187 3.10415 -0.04851 3.08046 -0.06088 0.03695 -3.10439 -3.13357 0.00979 0.00287 -3.13695 3.13453 -0.00883 -0.00790 3.13193 -3.12635 0.01667 0.02622 -3.11395 -0.00367 3.13371 3.13767 -0.00813 -3.13715 0.00903 0.00301 -3.13400 3.12611 -0.02010 -0.01126 3.12571 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 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 0.00001 -0.00001 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0.00002 -0.00002 3.32074 3.34207 3.33386 3.49462 3.34752 2.56827 2.74411 2.54590 2.39716 2.64226 2.49503 2.50051 2.57628 2.89057 2.06255 2.06288 2.84431 2.05789 2.06371 2.64141 2.64504 2.63439 2.04590 2.62990 2.05029 2.65095 2.65005 2.62617 2.04633 2.63070 2.04638 2.03777 2.62698 2.62490 2.04777 2.62642 2.04410 2.62825 2.04573 2.03950 1.77325 2.10961 1.91514 2.25844 2.15611 1.79181 1.79859 1.96602 1.89695 1.88539 1.92755 1.90299 1.88271 1.97984 1.87993 1.80030 1.95465 1.94599 1.89493 2.10331 1.95716 2.22254 2.10638 2.10449 2.07231 2.11189 2.08941 2.08186 2.11363 2.09165 2.07790 2.11273 2.11021 2.05599 2.07444 2.10351 2.10523 2.07290 2.10586 2.10442 1.91935 2.14425 2.21945 2.08718 2.07216 2.12379 2.11957 2.06964 2.09398 2.08183 2.08021 2.12115 2.07059 2.09971 2.11289 2.07564 2.10124 2.10630 2.07658 2.08677 2.11983 1.99988 2.12772 2.15558 1.19988 -0.97369 -2.97567 0.23138 -2.89124 -3.14005 0.00156 1.07859 -1.06332 -3.10171 -2.06303 2.07825 0.03986 -0.00088 -3.12631 3.14073 0.01530 -2.98563 0.13386 -2.07471 1.16816 -0.00178 3.13628 -0.00019 3.12436 0.00129 -3.13671 -2.42134 0.74081 -0.29669 2.86546 1.76909 -1.35195 -1.92333 1.21425 0.20924 -2.93636 2.33656 -0.80905 3.13183 -0.00252 -0.00583 -3.14017 -3.13084 0.00692 0.00682 -3.13861 -0.00231 -3.13875 3.13206 -0.00437 0.00037 -3.14040 -3.13743 0.00499 0.06079 -3.09190 3.10416 -0.04852 3.08047 -0.06087 0.03695 -3.10440 -3.13353 0.00982 0.00290 -3.13694 3.13449 -0.00886 -0.00793 3.13191 -3.12635 0.01668 0.02624 -3.11391 -0.00367 3.13375 3.13767 -0.00810 -3.13721 0.00901 0.00293 -3.13404 3.12616 -0.02008 -0.01125 3.12569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001246 0.000216 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.992325e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7573 1.7685 1.7642 1.8493 1.7715 1.3591 1.4521 1.3472 1.2685 1.3982 1.3203 1.3232 1.3633 1.5296 1.0914 1.0916 1.5051 1.089 1.0921 1.3978 1.3997 1.3941 1.0826 1.3917 1.085 1.4028 1.4023 1.3897 1.0829 1.3921 1.0829 1.0783 1.3901 1.389 1.0836 1.3898 1.0817 1.3908 1.0826 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 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 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.6002 120.8734 109.7281 129.3985 123.5382 102.6645 103.0522 112.6448 108.6876 108.0254 110.4393 109.0315 107.8732 113.4375 107.7115 103.1507 111.9932 111.4957 108.5707 120.5107 112.1347 127.3442 120.6873 120.5771 118.7352 121.0019 119.7143 119.2825 121.102 119.8424 119.0552 121.0504 120.9061 117.7993 118.8567 120.5222 120.6205 118.7682 120.657 120.5747 109.9711 122.8551 127.1664 119.5868 118.7259 121.6844 121.4424 118.5809 119.9767 119.2798 119.1873 121.5328 118.636 120.3042 121.0598 118.925 120.3922 120.6823 118.9791 119.5633 121.4571 114.584 121.9096 123.5061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 D82 D83 D84 D85 D86 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 68.7563 -55.7802 -170.4848 13.2466 -165.662 -179.9113 0.0874 61.8058 -60.9152 -177.709 -118.1926 119.0865 2.2926 -0.0483 -179.1241 179.9502 0.8744 -171.0641 7.6642 -118.8689 66.9343 -0.1005 179.6963 -0.0125 179.0132 0.0737 -179.7195 -138.735 42.4477 -17.0015 164.1812 101.3592 -77.458 -110.2009 69.5718 11.9869 -168.2404 133.8712 -46.3561 179.445 -0.1411 -0.3318 -179.918 -179.3886 0.3925 0.3884 -179.8304 -0.1327 -179.8379 179.4552 -0.2499 0.0215 -179.9308 -179.7614 0.2863 3.4829 -177.1511 177.8546 -2.7794 176.4972 -3.4884 2.117 -177.8686 -179.5403 0.5611 0.1645 -179.7341 179.5953 -0.5061 -0.4524 179.4463 -179.1268 0.9551 1.502 -178.4161 -0.2103 179.5486 179.7751 -0.466 -179.7453 0.5177 0.1722 -179.5649 179.1129 -1.1516 -0.6453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0533093910 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.406918 0.000000 5.371876 7.776283 0.000000 5.014147 6.899858 8.420726 0.000000 4.058669 8.011256 5.965282 3.946476 0.000000 2.957722 6.162920 5.895951 2.617962 2.943784 0.000000 3.421409 8.982266 6.188937 4.372634 1.334253 3.303336 0.000000 4.547345 9.097011 4.949257 6.064204 2.165538 4.522778 2.239361 0.000000 4.544100 7.292494 6.808477 2.705214 1.434658 2.501331 2.407608 3.565639 0.000000 5.112823 6.011260 8.472971 1.819326 5.211458 2.836494 5.585390 7.154657 4.121051 0.000000 3.809677 6.585547 6.748486 1.753476 2.460109 1.258078 3.011971 4.454809 1.515084 2.753287 0.000000 5.545720 4.511835 7.915235 2.771431 5.474896 2.988123 6.094447 7.264758 4.416691 1.499921 3.150513 0.000000 5.166793 3.985308 7.079219 3.834888 5.790883 3.045026 6.340310 7.285304 5.006910 2.508178 3.696933 1.390153 0.000000 6.707025 3.986171 8.497626 3.276760 5.902852 3.910637 6.742431 7.723359 4.707431 2.517231 3.778732 1.391694 2.392261 0.000000 2.693633 6.128108 4.515329 3.941736 2.875983 1.383820 3.258190 3.817327 3.005676 4.117746 2.345549 3.946679 3.610634 4.757422 0.000000 6.049768 2.699585 6.863326 4.967913 6.464316 3.984527 7.162825 7.748281 5.758369 3.790285 4.652872 2.418599 1.386642 2.774376 4.179090 0.000000 7.417047 2.700786 8.327761 4.545344 6.563063 4.682559 7.521579 8.162333 5.495180 3.794961 4.716264 2.417885 2.772421 1.385806 5.207409 2.411997 0.000000 4.669725 8.099119 5.228725 5.119811 1.337021 3.797502 2.188924 1.308770 2.503703 6.260529 3.543850 6.279124 6.428261 6.593223 3.267552 6.864244 7.017617 0.000000 1.723976 7.174649 3.977113 4.957086 3.433896 2.414732 3.322965 3.760331 3.976193 5.073575 3.408133 5.068341 4.555958 6.029693 1.395018 5.131897 6.483796 3.694242 0.000000 3.978851 5.294195 3.983992 4.642325 3.323602 2.418336 4.077369 3.978652 3.419343 4.787241 3.096326 4.206184 3.782646 4.684144 1.394819 3.895282 4.779783 3.261669 2.390916 0.000000 7.114289 1.733576 7.526909 5.243558 6.809521 4.698204 7.699894 8.162028 5.961833 4.277975 5.077644 2.778353 2.388548 2.390329 4.938335 1.384672 1.386612 7.134471 6.070928 4.398239 0.000000 2.689368 7.507851 2.692937 6.263501 4.216382 3.686060 4.137082 3.842406 4.989176 6.346900 4.643348 6.155112 5.468537 7.024131 2.424918 5.765014 7.266439 4.045514 1.384229 2.773320 6.676560 0.000000 4.492548 5.709916 2.701863 6.014629 4.134288 3.685809 4.776563 4.069616 4.559229 6.113414 4.418227 5.453868 4.827393 5.893305 2.421892 4.676130 5.776074 3.662253 2.768879 1.383353 5.178154 2.410886 0.000000 3.972325 6.840327 1.731317 6.697365 4.506793 4.164968 4.785383 3.987575 5.218589 6.777137 5.036989 6.304795 5.571786 6.952628 2.784029 5.556397 6.948593 4.018523 2.385349 2.387666 6.277342 1.384660 1.385121 0.000000 3.754436 9.541063 5.576129 5.618965 2.060734 4.203618 1.307730 1.349430 3.438812 6.733803 4.126763 7.100906 7.176654 7.735578 3.744891 7.855872 8.371247 2.076258 3.486136 4.357747 8.413972 3.866979 4.683468 4.446090 0.000000 5.167237 8.105125 7.830877 2.679137 2.068175 3.308704 2.711756 4.137507 1.092029 4.383177 2.146260 4.928912 5.717625 5.151812 4.003599 6.570384 6.077751 3.192515 4.873988 4.507730 6.714859 5.938206 5.644623 6.257003 3.839816 0.000000 5.358125 6.717747 6.830238 3.147288 2.064481 3.019857 3.293351 3.892157 1.091066 4.434439 2.139406 4.416843 5.029071 4.405321 3.359025 5.560639 4.995994 2.633710 4.505612 3.327356 5.530688 5.366781 4.420860 5.316858 4.112456 1.750358 0.000000 4.397859 6.487809 8.202447 2.405610 5.311091 2.706920 5.455803 7.108113 4.446684 1.088857 2.964868 2.153133 2.610626 3.422024 3.926042 3.995713 4.570572 6.377515 4.621360 4.822473 4.783670 5.914398 6.068276 6.524093 6.554182 4.764458 4.942488 0.000000 6.047844 6.511590 9.558587 2.336798 6.110225 3.905355 6.456042 8.124632 4.933502 1.091887 3.681634 2.155259 3.256093 2.828342 5.206232 4.457003 4.151317 7.209203 6.136206 5.855041 4.801730 7.422566 7.184854 7.866849 7.658140 5.013387 5.218974 1.758327 0.000000 4.445401 4.832252 6.824773 4.073026 5.823282 2.911178 6.157448 7.199099 5.215442 2.710291 3.804695 2.144797 1.082132 3.376656 3.412026 2.132908 3.854476 6.503031 4.066421 3.879519 3.365729 5.001407 4.838604 5.323249 6.951532 5.931905 5.435319 2.353750 3.502351 0.000000 7.248884 4.831592 9.282021 3.087828 6.027137 4.392448 6.885468 7.979654 4.696671 2.730657 3.952437 2.150571 3.379647 1.083347 5.372046 3.857632 2.130944 6.797566 6.671009 5.361610 3.367241 7.735570 6.625513 7.702400 7.957753 4.924819 4.366967 3.785552 2.763262 4.280301 0.000000 6.115669 2.852266 6.434150 5.851172 6.969040 4.495718 7.592173 8.014667 6.445133 4.651618 5.350554 3.395788 2.144305 3.855926 4.421561 1.081574 3.394291 7.253156 5.149093 4.079930 2.149737 5.570867 4.577760 5.305892 8.154002 7.330802 6.285991 4.664383 5.351724 2.454348 4.939181 0.000000 8.380196 2.851216 9.003162 5.208859 7.138537 5.570251 8.192862 8.722496 6.029609 4.660360 5.454133 3.396186 3.854063 2.144313 6.064914 3.393185 1.081646 7.517249 7.383640 5.509670 2.150188 8.118964 6.440127 7.694031 9.027198 6.538202 5.384447 5.525860 4.895690 4.936120 2.451843 4.290054 0.000000 5.471622 7.590681 5.238549 5.420581 2.127212 4.192704 3.214623 2.139933 2.839255 6.501719 3.912618 6.304376 6.455716 6.414259 3.621417 6.703381 6.660473 1.078810 4.267225 3.193571 6.790655 4.497953 3.497663 4.139624 3.135176 3.577111 2.525818 6.754271 7.438535 6.683992 6.617289 7.105901 7.041557 0.000000 4.833527 4.577282 4.837993 4.342048 3.569477 2.646060 4.556866 4.539735 3.291408 4.499786 3.022307 3.726447 3.500702 3.916165 2.141677 3.482598 3.900632 3.569920 3.372729 1.082699 3.676287 3.855794 2.136300 3.368958 4.992161 4.337631 2.905813 4.771984 5.500217 3.896889 4.553304 3.873325 4.532900 3.259040 0.000000 2.831721 8.460515 2.843949 7.088529 4.955940 4.554674 4.632362 4.304238 5.847072 7.153273 5.510718 7.062987 6.333929 8.009558 3.401272 6.664947 8.283957 4.772171 2.142209 3.854541 7.652674 1.081233 3.393085 2.150065 4.188512 6.725436 6.314518 6.607816 8.204531 5.746954 8.722962 6.386927 9.161356 5.322158 4.936986 0.000000 5.573606 5.407670 2.858983 6.694385 4.834902 4.554231 5.624929 4.665945 5.187501 6.780468 5.171833 5.947602 5.323241 6.175436 3.397500 4.914056 5.831264 4.190035 3.850086 2.139067 5.187898 3.393100 1.081286 2.150628 5.478235 6.262229 4.839901 6.850074 7.817552 5.489986 6.906966 4.775816 6.356650 3.759180 2.457130 4.290525 0.000000 3.853627 10.439571 5.867749 6.401866 3.101048 4.957687 2.088946 2.140681 4.423830 7.455336 4.981400 7.913461 7.924766 8.647020 4.479424 8.647026 9.316405 3.117101 3.921228 5.197534 9.303146 4.162110 5.399457 4.914577 1.078859 4.733002 5.164222 7.154410 8.360072 7.582865 8.888923 8.876765 10.016098 4.147444 5.930154 4.207973 6.229623 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2116748 0.1332243 0.1004114 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.953088 0.000000 5.426084 9.003672 0.000000 5.085156 6.989855 8.487602 0.000000 4.086805 8.763671 6.015729 3.923160 0.000000 3.010941 6.581454 5.954383 2.651218 2.997961 0.000000 3.640855 9.744292 6.525415 4.253750 1.359070 3.447011 0.000000 4.473048 10.274798 5.176356 6.054291 2.187160 4.621121 2.258219 0.000000 4.613627 7.733399 6.728489 2.742225 1.452119 2.510554 2.445635 3.605533 0.000000 5.135840 6.058365 8.667332 1.849261 5.259249 2.896732 5.544064 7.234437 4.202274 0.000000 3.880954 6.924010 6.769595 1.771472 2.481690 1.268508 3.049042 4.508430 1.529623 2.806301 0.000000 5.738305 4.553303 8.358784 2.810588 5.756865 3.204251 6.320927 7.672644 4.624447 1.505141 3.323386 0.000000 5.333471 4.025814 7.445568 3.802438 5.947484 3.125703 6.542631 7.604914 5.035133 2.523221 3.716575 1.397777 0.000000 7.048286 4.023787 9.239610 3.409119 6.490083 4.311516 7.201129 8.491473 5.193073 2.523483 4.161183 1.399693 2.407094 0.000000 2.736813 6.799786 4.557403 3.980905 2.950430 1.398225 3.520581 3.984502 2.973581 4.219361 2.350322 4.252576 3.793944 5.299780 0.000000 6.359513 2.731871 7.509809 4.962695 6.808969 4.180490 7.566667 8.350974 5.895002 3.809676 4.766937 2.429913 1.394058 2.788925 4.537543 0.000000 7.863537 2.732582 9.304605 4.663890 7.289896 5.133922 8.145599 9.170593 6.029886 3.808702 5.122451 2.430715 2.790803 1.391682 5.864002 2.427515 0.000000 4.552217 9.138190 5.181750 5.157200 1.347235 3.839998 2.213196 1.323213 2.531228 6.379498 3.585124 6.680705 6.674011 7.379696 3.298729 7.352800 8.002500 0.000000 1.757267 7.886371 4.013627 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3.411385 2.156237 3.871793 4.679184 1.082872 3.407785 7.624425 5.488918 4.392060 2.153351 6.021988 5.018920 5.801368 8.688774 7.276646 6.211255 4.714976 5.426704 2.473586 4.956731 0.000000 8.889310 2.871319 10.142684 5.368756 8.018830 6.084553 8.930635 9.927906 6.699832 4.677988 5.941593 3.413105 3.873687 2.155535 6.809563 3.407115 1.082898 8.710397 8.093786 6.496221 2.155055 8.974424 7.543258 8.714830 9.985368 6.945654 6.274653 5.542610 4.836801 4.956310 2.470830 4.299904 0.000000 5.247482 8.689749 4.908862 5.524463 2.134054 4.175794 3.239075 2.153547 2.862153 6.683111 3.947951 6.755534 6.680545 7.319485 3.508185 7.169588 7.771912 1.078344 4.018035 3.140895 7.685349 4.167709 3.330993 3.833703 3.161405 3.587600 2.536024 6.722376 7.629742 6.531445 7.659966 7.401022 8.413354 0.000000 4.878838 5.446921 4.879140 4.371483 3.671303 2.651367 4.778345 4.854641 3.189723 4.680080 2.992834 4.131586 3.703252 4.677863 2.143554 3.895595 4.838124 3.755118 3.381718 1.083634 4.460505 3.871761 2.146585 3.380040 5.319071 4.178608 2.630645 4.815316 5.722979 3.756383 5.358836 4.095637 5.602806 3.351008 0.000000 2.846105 9.350725 2.869715 7.134337 4.967505 4.586094 4.937114 4.328387 5.810059 7.246287 5.529463 7.376611 6.606233 8.546880 3.416079 7.160465 8.995075 4.616713 2.149431 3.869891 8.350398 1.081694 3.407870 2.157081 4.521241 6.779634 6.069796 6.583316 8.252383 5.773770 9.263677 6.859201 9.979724 4.945150 4.953439 0.000000 5.621553 6.646588 2.877673 6.739069 4.920098 4.584067 5.922609 5.032141 5.072872 6.986958 5.160477 6.397735 5.633440 6.977787 3.414275 5.505489 6.885060 4.308322 3.864598 2.150077 6.168639 3.405963 1.082551 2.154723 5.916494 6.108764 4.501216 6.919434 8.062473 5.457396 7.750208 5.232341 7.596102 3.658334 2.478167 4.302500 0.000000 4.079359 11.487114 6.509716 6.278625 3.133358 5.137117 2.101059 2.155889 4.472105 7.411917 5.037542 8.207026 8.249237 9.189462 4.833731 9.242143 10.095273 3.144777 4.337960 5.632341 10.099932 4.705519 5.938342 5.499190 1.079256 4.765585 5.201013 6.998990 8.155707 7.687335 9.401684 9.488839 10.924025 4.174360 6.301282 4.750946 6.777178 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2192286 0.1123310 0.0879700 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= 677 677 677 677 677 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2721.4429406389 38 38 38 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 -0.0484959733 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2788.7760830583 38 38 38 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 -0.0530293084 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2752.4621495432 38 38 38 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 -0.0522362405 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.0994884838 38 38 38 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 -0.0505471999 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2749.1349157442 38 38 38 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 -0.0509324651 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2751.9639017423 38 38 38 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 -0.0513513789 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2752.0664611920 38 38 38 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 -0.0514165101 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2741.2040549850 38 38 38 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 -0.0508839258 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2697.4807937188 38 38 38 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 -0.0491711932 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2725.7312238544 38 38 38 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 -0.0502518566 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2738.1104935456 38 38 38 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 -0.0507643781 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2722.7744255095 38 38 38 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 -0.0504033810 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2727.0669504799 38 38 38 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 -0.0504085542 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2734.3896961736 38 38 38 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 -0.0506591835 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.8530591006 38 38 38 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 -0.0505323019 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.9296277005 38 38 38 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 -0.0505649730 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.3119821320 38 38 38 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 -0.0505670642 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.3817371223 38 38 38 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 -0.0505613577 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.9678982838 38 38 38 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 -0.0505383867 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.9649385135 38 38 38 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 -0.0505473654 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.2345837932 38 38 38 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 -0.0505592199 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.2642396903 38 38 38 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 -0.0505588924 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.3114720219 38 38 38 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 -0.0505609059 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 660 RedAO= T EigKep= 1.00D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.88D-07 NBFU= 658 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= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.20569942471 -2653.41362551952 -0.207926094809 -2653.74538609257 -0.331760573053 -2653.77441052095 -0.029024428381 -2653.80270442845 -0.028293907498 -2653.80335997080 -0.000655542348 -2653.80349862390 -0.000138653105 -2653.80350866325 -0.000010039344 -2653.80350979953 -0.000001136278 -2653.80351000485 -0.000000205327 -2653.80351001455 -0.000000009696 -2653.80351001640 -0.000000001847 -2653.80351001684 -0.000000000444 -2653.80351001667 0.000000000165 -2653.80351001661 0.000000000065 -2653.80351001653 0.000000000078 -2653.80351002 16 2.647011204365e+03 -1.187248508612e+04 3.766337512175e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. -1.94820457e+00 -1.29988469e+00 -9.61368947e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 17 16 7 7 7 7 6 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 -0.003730641 -0.008559276 -0.012271387 0.004205451 0.013184856 0.006009300 -0.008609670 0.012082877 0.001652784 0.002104432 -0.012402501 0.002644125 0.009404453 0.000520723 0.007254109 0.002172740 0.002675078 -0.007261593 -0.000825493 -0.012508940 -0.013051190 -0.012539258 0.008366685 0.003296710 0.006007179 -0.003565624 0.005246049 0.004105588 0.000548497 -0.006508396 0.000245456 -0.003983025 0.004446516 0.001103743 -0.001253698 -0.001961919 -0.002127122 0.000560135 -0.004500526 0.001900668 -0.003408735 0.002675789 0.000064481 0.001997177 0.000975456 -0.001532183 0.003695549 -0.003310912 0.002903951 -0.001036944 0.004307490 0.008070158 0.006717162 0.013327129 0.000220871 0.005064326 0.003935075 0.003904688 0.001870720 0.003737539 -0.002349000 -0.006427758 -0.002743341 -0.004042559 0.001254978 -0.003380777 0.002560480 0.002249368 0.004057740 0.004066117 -0.005966648 -0.000997537 -0.016248227 -0.002356034 -0.008191895 -0.000674043 -0.000875961 -0.000462208 -0.000352057 0.001663343 0.000478059 -0.000977118 0.000367197 -0.000050217 0.000816585 -0.000860203 0.000752925 -0.000707136 -0.000310668 -0.000612338 0.000125259 -0.001102749 0.000098862 0.000028354 0.001272153 -0.000000605 0.000695619 0.000628607 0.000904157 0.000567174 -0.000039112 -0.000500090 0.000487581 -0.001178715 0.000283315 -0.000524335 0.000000321 -0.000308707 -0.000305566 0.001065701 0.000608020 -0.000216619 0.000051137 -0.000577511 0.016248227 0.004948671 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80874104604 -2653.80874284777 -0.000001801730 -2653.80874285096 -0.000000003193 -2653.80874286587 -0.000000014904 -2653.80874286671 -0.000000000842 -2653.80874286701 -0.000000000302 -2653.80874286724 -0.000000000223 -2653.80874286694 0.000000000296 -2653.80874286695 -0.000000000011 -2653.80874287 9 2.646220007096e+03 -1.172145548115e+04 3.691173801240e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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) PT159942.600S Thu Jul 22 21:34:41 2021 -1.78393679e+00 -9.42404350e-01 -1.07385594e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8087429 4.684E-9 5.809E-6 -11.8467924,-0.6761049,12.5228973,-9.8432767,1.1040104,-2.4110057 C01 [X(C17H13Cl3N4S1)] 1.8055336 -0.8230295 1.134193 0.000000242 -0.000001817 0.000007182 -0.000002131 -0.000000662 -0.000009757 0.000003516 -0.000003482 -0.000007543 -0.000013625 0.000008281 0.000008142 -0.000010523 0.000011142 0.000002677 -0.000004194 0.000010249 -0.000009381 0.000001117 -0.000006328 0.000005068 0.000000119 0.000003586 0.000005891 -0.000000959 0.000007127 -0.000003967 -0.000000937 0.000000513 -0.000004205 0.000022048 -0.000023553 0.000018594 -0.000001262 -0.000002588 -0.000000569 -0.000000398 -0.000002266 -0.000000866 -0.000000023 0.000000064 -0.000001026 0.000001649 -0.000001303 0.000001872 -0.000001087 -0.000000271 -0.000005708 0.000000061 0.000003954 -0.000003490 0.000004752 -0.000002542 0.000007302 -0.000008300 -0.000006824 -0.000007990 0.000006120 -0.000002591 -0.000005313 0.000002183 0.000003395 -0.000004103 0.000001078 -0.000004231 -0.000005064 -0.000003525 0.000000768 -0.000004024 -0.000004284 0.000004924 -0.000000210 0.000009438 0.000002825 0.000007082 0.000000217 0.000001939 0.000009960 0.000000962 0.000002555 0.000002936 0.000000932 -0.000004039 0.000002318 -0.000002024 -0.000004569 0.000005731 0.000000107 -0.000003936 -0.000002897 0.000001733 0.000002340 0.000000758 -0.000000914 -0.000002595 -0.000007495 0.000000853 0.000003790 -0.000003709 -0.000001297 0.000006517 0.000001683 -0.000000077 0.000002945 -0.000001532 -0.000002417 -0.000005520 -0.000000406 0.000000441 0.000003515 -0.000005971 0.000000410 -0.000001311 0.000008031 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES02 PAULAPLA Optimization imibenconazole_cis CONF35 octanol EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_cis CONF35 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 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 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 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 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 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CONF35/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 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7573 1.7685 1.7642 1.8493 1.7715 1.3591 1.4521 1.3472 1.2685 1.3982 1.3203 1.3232 1.3633 1.5296 1.0914 1.0916 1.5051 1.089 1.0921 1.3978 1.3997 1.3941 1.0826 1.3917 1.085 1.4028 1.4023 1.3897 1.0829 1.3921 1.0829 1.0783 1.3901 1.389 1.0836 1.3898 1.0817 1.3908 1.0826 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 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 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.6002 120.8734 109.7281 129.3985 123.5382 102.6645 103.0522 112.6448 108.6876 108.0254 110.4393 109.0315 107.8732 113.4375 107.7115 103.1507 111.9932 111.4957 108.5707 120.5107 112.1347 127.3442 120.6873 120.5771 118.7352 121.0019 119.7143 119.2825 121.102 119.8424 119.0552 121.0504 120.9061 117.7993 118.8567 120.5222 120.6205 118.7682 120.657 120.5747 109.9711 122.8551 127.1664 119.5868 118.7259 121.6844 121.4424 118.5809 119.9767 119.2798 119.1873 121.5328 118.636 120.3042 121.0598 118.925 120.3922 120.6823 118.9791 119.5633 121.4571 114.584 121.9096 123.5061 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D82 D83 D84 D85 D86 D87 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 68.7563 -55.7802 -170.4848 13.2466 -165.662 -179.9113 0.0874 61.8058 -60.9152 -177.709 -118.1926 119.0865 2.2926 -0.0483 -179.1241 179.9502 0.8744 -171.0641 7.6642 -118.8689 66.9343 -0.1005 179.6963 -0.0125 179.0132 0.0737 -179.7195 -138.735 42.4477 -17.0015 164.1812 101.3592 -77.458 -110.2009 69.5718 11.9869 -168.2404 133.8712 -46.3561 179.445 -0.1411 -0.3318 -179.918 -179.3886 0.3925 0.3884 -179.8304 -0.1327 -179.8379 179.4552 -0.2499 0.0215 -179.9308 -179.7614 0.2863 3.4829 -177.1511 177.8546 -2.7794 176.4972 -3.4884 2.117 -177.8686 -179.5403 0.5611 0.1645 -179.7341 179.5953 -0.5061 -0.4524 179.4463 -179.1268 0.9551 1.502 -178.4161 -0.2103 179.5486 179.7751 -0.466 -179.7453 0.5177 0.1722 -179.5649 179.1129 -1.1516 -0.6453 179.0902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00269 0.00323 0.00445 0.00715 0.00850 0.01056 0.01502 0.01636 0.01704 0.01710 0.01749 0.01784 0.02022 0.02189 0.02216 0.02363 0.02447 0.02539 0.02561 0.02596 0.02670 0.02691 0.02865 0.02903 0.02922 0.02987 0.03479 0.03665 0.04835 0.05023 0.05254 0.05787 0.07064 0.07279 0.08685 0.09142 0.09163 0.10874 0.11189 0.11241 0.11466 0.11670 0.11694 0.11825 0.12181 0.12482 0.12610 0.13260 0.14385 0.15154 0.15428 0.15546 0.16393 0.17250 0.17746 0.17959 0.18357 0.18645 0.19043 0.19296 0.19780 0.20139 0.20671 0.21090 0.21366 0.23339 0.24412 0.24861 0.24921 0.25335 0.25451 0.27150 0.29160 0.31047 0.31503 0.32667 0.33779 0.33858 0.34573 0.34650 0.35474 0.35644 0.35946 0.36079 0.36128 0.36148 0.36393 0.36896 0.37024 0.37274 0.37321 0.40350 0.40942 0.41696 0.41742 0.44027 0.44539 0.45936 0.46045 0.46238 0.46465 0.46960 0.50003 0.50379 0.50652 0.53486 0.55939 0.76960 Angle between quadratic step and forces= 69.09 degrees. 1 2 0.00026419 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.32075 3.34207 3.33387 3.49460 3.34760 2.56827 2.74411 2.54590 2.39713 2.64226 2.49504 2.50051 2.57628 2.89057 2.06254 2.06289 2.84430 2.05790 2.06371 2.64142 2.64504 2.63439 2.04590 2.62990 2.05030 2.65094 2.65005 2.62617 2.04633 2.63070 2.04638 2.03778 2.62698 2.62490 2.04777 2.62642 2.04410 2.62825 2.04572 2.03950 1.77326 2.10964 1.91512 2.25843 2.15615 1.79183 1.79860 1.96602 1.89696 1.88540 1.92753 1.90296 1.88274 1.97986 1.87992 1.80032 1.95465 1.94597 1.89492 2.10331 1.95712 2.22257 2.10639 2.10447 2.07232 2.11188 2.08941 2.08187 2.11363 2.09164 2.07790 2.11273 2.11021 2.05599 2.07444 2.10351 2.10522 2.07290 2.10586 2.10443 1.91936 2.14423 2.21947 2.08718 2.07216 2.12379 2.11957 2.06963 2.09399 2.08183 2.08021 2.12115 2.07059 2.09970 2.11289 2.07563 2.10124 2.10630 2.07658 2.08677 2.11983 1.99987 2.12772 2.15559 1.20002 -0.97355 -2.97552 0.23120 -2.89135 -3.14004 0.00153 1.07871 -1.06317 -3.10161 -2.06285 2.07845 0.04001 -0.00084 -3.12630 3.14072 0.01526 -2.98563 0.13377 -2.07465 1.16822 -0.00175 3.13629 -0.00022 3.12437 0.00129 -3.13670 -2.42138 0.74085 -0.29673 2.86550 1.76905 -1.35190 -1.92337 1.21426 0.20921 -2.93635 2.33649 -0.80907 3.13191 -0.00246 -0.00579 -3.14016 -3.13092 0.00685 0.00678 -3.13863 -0.00232 -3.13876 3.13208 -0.00436 0.00037 -3.14039 -3.13743 0.00500 0.06079 -3.09187 3.10415 -0.04851 3.08046 -0.06088 0.03695 -3.10439 -3.13357 0.00979 0.00287 -3.13695 3.13453 -0.00883 -0.00790 3.13193 -3.12635 0.01667 0.02622 -3.11395 -0.00367 3.13371 3.13767 -0.00813 -3.13715 0.00903 0.00301 -3.13400 3.12611 -0.02010 -0.01126 3.12571 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 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 0.00001 -0.00001 -0.00000 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-0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00005 0.00004 0.00004 0.00003 -0.00005 -0.00004 -0.00004 -0.00003 0.00004 0.00007 -0.00000 0.00003 -0.00002 0.00001 0.00000 0.00003 -0.00005 -0.00001 -0.00008 -0.00004 0.00006 0.00002 0.00003 -0.00001 -0.00004 -0.00002 -0.00002 0.00005 -0.00010 -0.00000 0.00000 -0.00001 0.00004 -0.00000 -0.00001 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 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00004 0.00003 -0.00004 0.00001 0.00003 0.00001 0.00000 0.00004 -0.00005 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00003 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00012 -0.00013 -0.00014 0.00016 0.00011 -0.00007 0.00004 -0.00012 -0.00015 -0.00011 -0.00026 -0.00029 -0.00025 -0.00004 0.00000 0.00009 0.00013 0.00004 0.00010 -0.00003 -0.00003 -0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00007 -0.00012 -0.00006 -0.00011 -0.00008 -0.00013 0.00013 0.00006 0.00015 0.00008 0.00019 0.00013 -0.00012 -0.00012 -0.00006 -0.00005 0.00012 0.00011 0.00006 0.00005 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00005 0.00004 0.00004 0.00003 -0.00005 -0.00004 -0.00004 -0.00003 0.00004 0.00007 -0.00000 0.00003 -0.00002 0.00001 0.00000 0.00003 -0.00005 -0.00001 -0.00008 -0.00004 0.00006 0.00002 0.00003 -0.00001 3.32072 3.34205 3.33385 3.49465 3.34750 2.56827 2.74411 2.54589 2.39717 2.64226 2.49503 2.50051 2.57628 2.89056 2.06255 2.06289 2.84430 2.05789 2.06371 2.64142 2.64504 2.63439 2.04589 2.62990 2.05029 2.65096 2.65005 2.62617 2.04633 2.63070 2.04638 2.03778 2.62698 2.62491 2.04777 2.62643 2.04411 2.62824 2.04573 2.03950 1.77327 2.10961 1.91513 2.25844 2.15612 1.79182 1.79859 1.96603 1.89695 1.88540 1.92755 1.90297 1.88271 1.97982 1.87995 1.80028 1.95466 1.94599 1.89493 2.10331 1.95716 2.22253 2.10639 2.10448 2.07231 2.11189 2.08941 2.08187 2.11363 2.09165 2.07790 2.11274 2.11020 2.05599 2.07444 2.10351 2.10523 2.07290 2.10586 2.10442 1.91935 2.14426 2.21945 2.08718 2.07217 2.12379 2.11957 2.06964 2.09398 2.08183 2.08021 2.12114 2.07059 2.09971 2.11289 2.07564 2.10124 2.10630 2.07658 2.08678 2.11982 1.99988 2.12772 2.15558 1.19991 -0.97368 -2.97566 0.23136 -2.89124 -3.14011 0.00157 1.07859 -1.06332 -3.10172 -2.06311 2.07816 0.03977 -0.00088 -3.12630 3.14081 0.01539 -2.98559 0.13386 -2.07469 1.16819 -0.00179 3.13628 -0.00020 3.12435 0.00130 -3.13671 -2.42145 0.74073 -0.29679 2.86539 1.76897 -1.35203 -1.92324 1.21432 0.20936 -2.93627 2.33669 -0.80894 3.13179 -0.00258 -0.00585 -3.14021 -3.13080 0.00696 0.00684 -3.13858 -0.00231 -3.13874 3.13209 -0.00435 0.00037 -3.14040 -3.13743 0.00499 0.06076 -3.09186 3.10412 -0.04850 3.08046 -0.06090 0.03695 -3.10441 -3.13352 0.00984 0.00291 -3.13692 3.13448 -0.00887 -0.00794 3.13190 -3.12631 0.01674 0.02621 -3.11392 -0.00369 3.13373 3.13767 -0.00810 -3.13720 0.00902 0.00292 -3.13404 3.12617 -0.02008 -0.01123 3.12571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001453 0.000264 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.283206e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7573 1.7685 1.7642 1.8493 1.7715 1.3591 1.4521 1.3472 1.2685 1.3982 1.3203 1.3232 1.3633 1.5296 1.0914 1.0916 1.5051 1.089 1.0921 1.3978 1.3997 1.3941 1.0826 1.3917 1.085 1.4028 1.4023 1.3897 1.0829 1.3921 1.0829 1.0783 1.3901 1.389 1.0836 1.3898 1.0817 1.3908 1.0826 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 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 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.6002 120.8734 109.7281 129.3985 123.5382 102.6645 103.0522 112.6448 108.6876 108.0254 110.4393 109.0315 107.8732 113.4375 107.7115 103.1507 111.9932 111.4957 108.5707 120.5107 112.1347 127.3442 120.6873 120.5771 118.7352 121.0019 119.7143 119.2825 121.102 119.8424 119.0552 121.0504 120.9061 117.7993 118.8567 120.5222 120.6205 118.7682 120.657 120.5747 109.9711 122.8551 127.1664 119.5868 118.7259 121.6844 121.4424 118.5809 119.9767 119.2798 119.1873 121.5328 118.636 120.3042 121.0598 118.925 120.3922 120.6823 118.9791 119.5633 121.4571 114.584 121.9096 123.5061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 D82 D83 D84 D85 D86 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 68.7563 -55.7802 -170.4848 13.2466 -165.662 -179.9113 0.0874 61.8058 -60.9152 -177.709 -118.1926 119.0865 2.2926 -0.0483 -179.1241 179.9502 0.8744 -171.0641 7.6642 -118.8689 66.9343 -0.1005 179.6963 -0.0125 179.0132 0.0737 -179.7195 -138.735 42.4477 -17.0015 164.1812 101.3592 -77.458 -110.2009 69.5718 11.9869 -168.2404 133.8712 -46.3561 179.445 -0.1411 -0.3318 -179.918 -179.3886 0.3925 0.3884 -179.8304 -0.1327 -179.8379 179.4552 -0.2499 0.0215 -179.9308 -179.7614 0.2863 3.4829 -177.1511 177.8546 -2.7794 176.4972 -3.4884 2.117 -177.8686 -179.5403 0.5611 0.1645 -179.7341 179.5953 -0.5061 -0.4524 179.4463 -179.1268 0.9551 1.502 -178.4161 -0.2103 179.5486 179.7751 -0.466 -179.7453 0.5177 0.1722 -179.5649 179.1129 -1.1516 -0.6453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 685 A 660 A 660 1069 685 105 105 2730.3114720219 38 38 38 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 -0.0505609059 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.953088 0.000000 5.426084 9.003672 0.000000 5.085156 6.989855 8.487602 0.000000 4.086805 8.763671 6.015729 3.923160 0.000000 3.010941 6.581454 5.954383 2.651218 2.997961 0.000000 3.640855 9.744292 6.525415 4.253750 1.359070 3.447011 0.000000 4.473048 10.274798 5.176356 6.054291 2.187160 4.621121 2.258219 0.000000 4.613627 7.733399 6.728489 2.742225 1.452119 2.510554 2.445635 3.605533 0.000000 5.135840 6.058365 8.667332 1.849261 5.259249 2.896732 5.544064 7.234437 4.202274 0.000000 3.880954 6.924010 6.769595 1.771472 2.481690 1.268508 3.049042 4.508430 1.529623 2.806301 0.000000 5.738305 4.553303 8.358784 2.810588 5.756865 3.204251 6.320927 7.672644 4.624447 1.505141 3.323386 0.000000 5.333471 4.025814 7.445568 3.802438 5.947484 3.125703 6.542631 7.604914 5.035133 2.523221 3.716575 1.397777 0.000000 7.048286 4.023787 9.239610 3.409119 6.490083 4.311516 7.201129 8.491473 5.193073 2.523483 4.161183 1.399693 2.407094 0.000000 2.736813 6.799786 4.557403 3.980905 2.950430 1.398225 3.520581 3.984502 2.973581 4.219361 2.350322 4.252576 3.793944 5.299780 0.000000 6.359513 2.731871 7.509809 4.962695 6.808969 4.180490 7.566667 8.350974 5.895002 3.809676 4.766937 2.429913 1.394058 2.788925 4.537543 0.000000 7.863537 2.732582 9.304605 4.663890 7.289896 5.133922 8.145599 9.170593 6.029886 3.808702 5.122451 2.430715 2.790803 1.391682 5.864002 2.427515 0.000000 4.552217 9.138190 5.181750 5.157200 1.347235 3.839998 2.213196 1.323213 2.531228 6.379498 3.585124 6.680705 6.674011 7.379696 3.298729 7.352800 8.002500 0.000000 1.757267 7.886371 4.013627 5.002001 3.473898 2.438509 3.618442 3.833863 3.961275 5.150495 3.428779 5.348182 4.765754 6.520176 1.402816 5.527078 7.106422 3.615904 0.000000 4.026811 6.180194 4.020761 4.681990 3.421477 2.436364 4.353923 4.272562 3.336056 4.949094 3.085062 4.597097 4.019386 5.382168 1.402347 4.354881 5.646025 3.381141 2.401960 0.000000 7.544050 1.768548 8.476818 5.295866 7.414993 5.057829 8.290006 9.087790 6.325497 4.289872 5.359138 2.784775 2.396808 2.395733 5.514882 1.389710 1.392108 7.972354 6.652701 5.166086 0.000000 2.714521 8.404875 2.723967 6.309581 4.249221 3.716325 4.457789 3.949914 4.943417 6.456372 4.657604 6.489169 5.740099 7.597669 2.439041 6.262804 8.012118 3.943454 1.390138 2.788205 7.394527 0.000000 4.539132 6.801878 2.732762 6.055559 4.212766 3.711657 5.084927 4.390666 4.457330 6.290403 4.408121 5.872368 5.121388 6.630504 2.434793 5.235293 6.729518 3.736518 2.782085 1.389035 6.067839 2.425595 0.000000 4.004539 7.904242 1.764209 6.736095 4.551425 4.190188 5.106882 4.215357 5.129243 6.925570 5.032211 6.694664 5.875515 7.627692 2.793324 6.121873 7.831188 3.980555 2.390815 2.394271 7.123673 1.389839 1.390808 0.000000 3.884033 10.556616 6.023052 5.534732 2.092159 4.357328 1.320319 1.363309 3.486214 6.733300 4.182329 7.419261 7.475234 8.332303 4.037233 8.411085 9.185633 2.103403 3.786059 4.726588 9.202304 4.240417 5.113380 4.873298 0.000000 5.367067 8.328905 7.773752 2.678832 2.077388 3.351329 2.739209 4.157362 1.091447 4.421492 2.167263 5.018766 5.673250 5.435475 4.012745 6.585342 6.378010 3.202903 4.942547 4.414729 6.880479 5.964524 5.535505 6.199291 3.869282 0.000000 5.289761 7.183671 6.512246 3.307976 2.069143 2.946078 3.323376 3.917492 1.091635 4.615477 2.149513 4.700915 5.026662 5.069389 3.161665 5.652048 5.688912 2.645346 4.311112 3.041509 5.939639 5.111743 4.091386 4.999050 4.148373 1.764729 0.000000 4.313174 6.547288 8.267154 2.414742 5.221294 2.644554 5.316441 7.013241 4.417550 1.088992 2.915111 2.163103 2.643385 3.427071 3.895150 4.032512 4.587874 6.313368 4.574429 4.847394 4.806875 5.899154 6.109811 6.541458 6.423961 4.761060 4.961582 0.000000 5.989709 6.543174 9.753113 2.351877 6.102538 3.943354 6.291914 8.125413 5.004200 1.092071 3.715351 2.159326 3.320810 2.764935 5.290734 4.507572 4.110669 7.291597 6.172623 6.033069 4.802277 7.500136 7.379946 8.010062 7.531258 5.030020 5.454039 1.770880 0.000000 4.436587 4.874633 6.889977 3.980574 5.714639 2.743099 6.153186 7.197592 5.026739 2.725668 3.631416 2.150837 1.082642 3.390680 3.287874 2.142878 3.873429 6.413976 4.012777 3.769867 3.376706 4.998061 4.793090 5.316008 7.000149 5.752060 5.166086 2.398616 3.603453 0.000000 7.587738 4.872732 10.045056 3.288390 6.689125 4.825027 7.351950 8.793007 5.309972 2.728423 4.412195 2.155848 3.393400 1.084970 5.938387 3.873872 2.140220 7.673672 7.172583 6.090960 3.376986 8.318769 7.392230 8.396240 8.556830 5.331474 5.244806 3.774538 2.638117 4.292023 0.000000 6.410353 2.871912 7.026072 5.821630 7.227126 4.610952 7.973849 8.546959 6.479833 4.678326 5.388765 3.411385 2.156237 3.871793 4.679184 1.082872 3.407785 7.624425 5.488918 4.392060 2.153351 6.021988 5.018920 5.801368 8.688774 7.276646 6.211255 4.714976 5.426704 2.473586 4.956731 0.000000 8.889310 2.871319 10.142684 5.368756 8.018830 6.084553 8.930635 9.927906 6.699832 4.677988 5.941593 3.413105 3.873687 2.155535 6.809563 3.407115 1.082898 8.710397 8.093786 6.496221 2.155055 8.974424 7.543258 8.714830 9.985368 6.945654 6.274653 5.542610 4.836801 4.956310 2.470830 4.299904 0.000000 5.247482 8.689749 4.908862 5.524463 2.134054 4.175794 3.239075 2.153547 2.862153 6.683111 3.947951 6.755534 6.680545 7.319485 3.508185 7.169588 7.771912 1.078344 4.018035 3.140895 7.685349 4.167709 3.330993 3.833703 3.161405 3.587600 2.536024 6.722376 7.629742 6.531445 7.659966 7.401022 8.413354 0.000000 4.878838 5.446921 4.879140 4.371483 3.671303 2.651367 4.778345 4.854641 3.189723 4.680080 2.992834 4.131586 3.703252 4.677863 2.143554 3.895595 4.838124 3.755118 3.381718 1.083634 4.460505 3.871761 2.146585 3.380040 5.319071 4.178608 2.630645 4.815316 5.722979 3.756383 5.358836 4.095637 5.602806 3.351008 0.000000 2.846105 9.350725 2.869715 7.134337 4.967505 4.586094 4.937114 4.328387 5.810059 7.246287 5.529463 7.376611 6.606233 8.546880 3.416079 7.160465 8.995075 4.616713 2.149431 3.869891 8.350398 1.081694 3.407870 2.157081 4.521241 6.779634 6.069796 6.583316 8.252383 5.773770 9.263677 6.859201 9.979724 4.945150 4.953439 0.000000 5.621553 6.646588 2.877673 6.739069 4.920098 4.584067 5.922609 5.032141 5.072872 6.986958 5.160477 6.397735 5.633440 6.977787 3.414275 5.505489 6.885060 4.308322 3.864598 2.150077 6.168639 3.405963 1.082551 2.154723 5.916494 6.108764 4.501216 6.919434 8.062473 5.457396 7.750208 5.232341 7.596102 3.658334 2.478167 4.302500 0.000000 4.079359 11.487114 6.509716 6.278625 3.133358 5.137117 2.101059 2.155889 4.472105 7.411917 5.037542 8.207026 8.249237 9.189462 4.833731 9.242143 10.095273 3.144777 4.337960 5.632341 10.099932 4.705519 5.938342 5.499190 1.079256 4.765585 5.201013 6.998990 8.155707 7.687335 9.401684 9.488839 10.924025 4.174360 6.301282 4.750946 6.777178 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2192286 0.1123310 0.0879700 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= 660 RedAO= T EigKep= 1.00D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.88D-07 NBFU= 658 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= 675 675 675 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80874286747 -2653.80874286685 0.000000000628 -2653.80874287 2 2.646220006640e+03 -1.172145548037e+04 3.691173800921e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11710 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 770000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 3.81D+02 6.46D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 6.78D+01 1.23D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 6.00D-01 5.69D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 3.45D-03 3.86D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.32D-05 2.59D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 2.93D-08 1.24D-05. 67 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 5.05D-11 5.47D-07. 6 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 6.78D-14 2.59D-08. 2 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 1.10D-16 1.52D-09. 1 vectors produced by pass 9 Test12= 5.81D-14 1.00D-09 XBig12= 7.50D-17 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 760 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 403.408 36.842 438.698 45.266 -30.381 310.686 440.056 44.605 511.371 63.420 -39.104 381.693 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT69217.400S Thu Jul 22 22:46:53 2021 -1.78393688e+00 -9.42404476e-01 -1.07385608e+00 4.03407926e+02 3.68423883e+01 4.38698005e+02 4.52659968e+01 -3.03806034e+01 3.10686033e+02 -8.1451 0.0007 0.0015 0.0015 3.3366 5.9098 11.0299 16.6002 28.6805 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0132 15.5619 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1.986 7.132 3 0.593 1.984 5.940 4 0.594 1.982 5.473 5 0.595 1.979 4.938 6 0.596 1.977 4.713 7 0.596 1.974 4.513 8 0.600 1.962 3.864 9 0.603 1.952 3.525 10 0.605 1.947 3.403 11 0.608 1.934 3.134 12 0.618 1.904 2.693 13 0.627 1.876 2.401 14 0.627 1.873 2.377 15 0.638 1.840 2.136 16 0.665 1.755 1.700 17 0.674 1.729 1.600 18 0.674 1.728 1.596 19 0.691 1.678 1.429 20 0.713 1.615 1.259 21 0.718 1.600 1.223 22 0.735 1.554 1.121 23 0.750 1.511 1.036 24 0.764 1.477 0.974 25 0.766 1.469 0.961 26 0.776 1.443 0.917 27 0.784 1.424 0.888 28 0.811 1.356 0.789 29 0.827 1.317 0.738 30 0.845 1.274 0.686 31 0.870 1.217 0.622 32 0.927 1.093 0.502 33 0.936 1.076 0.486 0.287780e-98 -98.540940 -226.898898 0.166630e+27 26.221753 60.377817 0.273862e+11 10.437532 24.033307 0.100000e+01 0.000000 0.000000 0.326301e+09 8.513618 19.603330 0.186467e+08 7.270602 16.741180 5 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8087429 2.243E-9 5.81E-6 0.2712423 0.2937827 -2653.5149601 -2653.5140159 -2653.5945084 -11.8467933,-0.6761042,12.5228975,-9.8432769,1.1040111,-2.4110066 C01 [X(C17H13Cl3N4S1)] 1.8055337 -0.8230296 1.1341932 -0.1146513 -0.0705643 -0.1325568 -0.0791788 -0.4255002 -0.4280885 -0.1029584 -0.4430931 -0.6345265 -0.3474557 -0.364924 -0.1637421 -0.4299116 -0.8366928 -0.2648506 -0.2011637 -0.2839597 -0.2317643 -0.5160718 0.5373593 0.0301626 0.5077484 -0.772599 -0.0850082 0.0332534 -0.0944953 -0.1356062 -0.8212244 0.2622787 -0.0046936 0.394778 -0.6015935 -0.0718011 0.2475481 -0.1216494 -0.0836932 -0.9046175 0.0808085 0.0833399 0.0253432 -0.1100757 0.0634793 -0.11549 0.1115701 -0.1661048 -1.361918 0.841976 0.0137839 1.2383671 -1.7072915 0.2283629 -0.1816661 0.4303265 -0.5836225 -0.2920224 0.1342331 0.0661524 0.3478826 -0.4419213 -0.1390303 0.3154927 -0.0729167 -0.344005 -0.939291 -0.0301471 -0.0026671 -0.0412771 -0.519418 -0.1234611 -0.1572762 -0.1556495 -0.5017291 0.7261022 0.1009403 0.0316645 0.0804556 0.3131383 -0.1421358 0.1135618 0.0819135 0.0745882 0.4427356 0.2706509 -0.1233769 0.2654453 0.2390238 -0.0264012 -0.2146765 -0.0328645 0.1927928 1.2916884 -0.9169835 -0.2204893 -1.4180609 1.326577 -0.2023418 0.0194707 -0.472205 0.5169733 -0.0111161 0.0832476 0.0808578 0.1473364 0.1076121 0.0304894 0.1676896 -0.0121539 -0.1622694 -0.0478911 -0.0142488 0.1201272 0.0121346 -0.0158731 0.0410482 0.067088 -0.0186005 -0.0454629 -0.0512088 0.0183857 0.0588516 -0.0651492 0.0583481 -0.0380762 0.0913115 -0.0332666 -0.0571511 0.8409906 -0.7765159 0.0104313 -0.8747697 0.9812482 -0.2795273 -0.121996 -0.0915616 -0.073352 -0.2027278 -0.1080977 -0.0421088 -0.1629084 -0.1614582 -0.1253605 -0.0694144 -0.1012172 -0.1685146 -0.1201243 -0.0929414 0.0470805 -0.1093009 -0.3535107 -0.0388837 0.0426348 -0.0632039 -0.0899902 0.9074592 -0.0963719 -0.040847 -0.2928754 0.1536526 0.1003145 -0.0272887 -0.0074181 0.1185127 -0.0881505 0.2927404 0.2215806 0.1804518 0.4078831 0.6491313 0.1265125 0.6990798 0.8170457 -0.1305079 -0.0532884 -0.0567903 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0.1424579 0.0110974 -0.0363221 0.0423105 -0.0672735 0.0487591 -0.0434329 0.0448993 0.1169986 0.1463461 0.0292315 -0.0367496 0.0192648 -0.0166574 0.0472993 -0.0492004 0.0296932 0.1378147 0.0595649 -0.0039597 -0.1058854 -0.0216058 0.1185638 -0.0059055 -0.1157617 -0.0021452 0.084171 0.1036457 -0.0014467 -0.0355502 -0.0149228 0.1397264 -0.0652515 -0.0484409 -0.0475785 0.1672151 0.0448179 0.0595779 -0.0899878 0.0558538 0.1081432 -0.0154159 -0.0914299 -0.0152808 0.0776906 0.0932268 0.0323547 -0.0655669 0.0280199 0.1337698 -0.0097762 -0.0521613 -0.0142029 0.1155891 0.1324305 0.0328194 -0.0263229 0.0162445 0.0578032 -0.088066 -0.0184482 -0.0933188 0.0816445 0.0749048 -0.0224341 -0.0445408 -0.0068124 0.1240929 -0.0549947 -0.0523717 -0.0624435 0.108842 405.4967844|-40.4940862|432.8646429|46.1667697|32.9402851|314.4305372 0.000000242 -0.000001817 0.000007183 -0.000002131 -0.000000660 -0.000009757 0.000003516 -0.000003483 -0.000007543 -0.000013632 0.000008284 0.000008139 -0.000010528 0.000011145 0.000002673 -0.000004192 0.000010249 -0.000009382 0.000001119 -0.000006320 0.000005076 0.000000115 0.000003587 0.000005891 -0.000000961 0.000007122 -0.000003964 -0.000000940 0.000000511 -0.000004201 0.000022055 -0.000023556 0.000018597 -0.000001256 -0.000002582 -0.000000568 -0.000000399 -0.000002266 -0.000000866 -0.000000023 0.000000068 -0.000001026 0.000001637 -0.000001303 0.000001869 -0.000001083 -0.000000273 -0.000005705 0.000000059 0.000003958 -0.000003492 0.000004762 -0.000002547 0.000007301 -0.000008298 -0.000006822 -0.000007987 0.000006123 -0.000002593 -0.000005313 0.000002180 0.000003385 -0.000004105 0.000001079 -0.000004233 -0.000005064 -0.000003522 0.000000767 -0.000004023 -0.000004286 0.000004925 -0.000000212 0.000009440 0.000002821 0.000007080 0.000000217 0.000001942 0.000009959 0.000000962 0.000002553 0.000002934 0.000000931 -0.000004038 0.000002316 -0.000002022 -0.000004570 0.000005730 0.000000108 -0.000003936 -0.000002896 0.000001733 0.000002341 0.000000757 -0.000000915 -0.000002595 -0.000007496 0.000000852 0.000003790 -0.000003710 -0.000001298 0.000006517 0.000001683 -0.000000077 0.000002945 -0.000001532 -0.000002417 -0.000005520 -0.000000406 0.000000441 0.000003516 -0.000005971 0.000000410 -0.000001310 0.000008031 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #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 imibenconazole_cis CONF35 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 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 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 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 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 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.3114720219 38 38 38 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 -0.0505609059 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.953088 0.000000 5.426084 9.003672 0.000000 5.085156 6.989855 8.487602 0.000000 4.086805 8.763671 6.015729 3.923160 0.000000 3.010941 6.581454 5.954383 2.651218 2.997961 0.000000 3.640855 9.744292 6.525415 4.253750 1.359070 3.447011 0.000000 4.473048 10.274798 5.176356 6.054291 2.187160 4.621121 2.258219 0.000000 4.613627 7.733399 6.728489 2.742225 1.452119 2.510554 2.445635 3.605533 0.000000 5.135840 6.058365 8.667332 1.849261 5.259249 2.896732 5.544064 7.234437 4.202274 0.000000 3.880954 6.924010 6.769595 1.771472 2.481690 1.268508 3.049042 4.508430 1.529623 2.806301 0.000000 5.738305 4.553303 8.358784 2.810588 5.756865 3.204251 6.320927 7.672644 4.624447 1.505141 3.323386 0.000000 5.333471 4.025814 7.445568 3.802438 5.947484 3.125703 6.542631 7.604914 5.035133 2.523221 3.716575 1.397777 0.000000 7.048286 4.023787 9.239610 3.409119 6.490083 4.311516 7.201129 8.491473 5.193073 2.523483 4.161183 1.399693 2.407094 0.000000 2.736813 6.799786 4.557403 3.980905 2.950430 1.398225 3.520581 3.984502 2.973581 4.219361 2.350322 4.252576 3.793944 5.299780 0.000000 6.359513 2.731871 7.509809 4.962695 6.808969 4.180490 7.566667 8.350974 5.895002 3.809676 4.766937 2.429913 1.394058 2.788925 4.537543 0.000000 7.863537 2.732582 9.304605 4.663890 7.289896 5.133922 8.145599 9.170593 6.029886 3.808702 5.122451 2.430715 2.790803 1.391682 5.864002 2.427515 0.000000 4.552217 9.138190 5.181750 5.157200 1.347235 3.839998 2.213196 1.323213 2.531228 6.379498 3.585124 6.680705 6.674011 7.379696 3.298729 7.352800 8.002500 0.000000 1.757267 7.886371 4.013627 5.002001 3.473898 2.438509 3.618442 3.833863 3.961275 5.150495 3.428779 5.348182 4.765754 6.520176 1.402816 5.527078 7.106422 3.615904 0.000000 4.026811 6.180194 4.020761 4.681990 3.421477 2.436364 4.353923 4.272562 3.336056 4.949094 3.085062 4.597097 4.019386 5.382168 1.402347 4.354881 5.646025 3.381141 2.401960 0.000000 7.544050 1.768548 8.476818 5.295866 7.414993 5.057829 8.290006 9.087790 6.325497 4.289872 5.359138 2.784775 2.396808 2.395733 5.514882 1.389710 1.392108 7.972354 6.652701 5.166086 0.000000 2.714521 8.404875 2.723967 6.309581 4.249221 3.716325 4.457789 3.949914 4.943417 6.456372 4.657604 6.489169 5.740099 7.597669 2.439041 6.262804 8.012118 3.943454 1.390138 2.788205 7.394527 0.000000 4.539132 6.801878 2.732762 6.055559 4.212766 3.711657 5.084927 4.390666 4.457330 6.290403 4.408121 5.872368 5.121388 6.630504 2.434793 5.235293 6.729518 3.736518 2.782085 1.389035 6.067839 2.425595 0.000000 4.004539 7.904242 1.764209 6.736095 4.551425 4.190188 5.106882 4.215357 5.129243 6.925570 5.032211 6.694664 5.875515 7.627692 2.793324 6.121873 7.831188 3.980555 2.390815 2.394271 7.123673 1.389839 1.390808 0.000000 3.884033 10.556616 6.023052 5.534732 2.092159 4.357328 1.320319 1.363309 3.486214 6.733300 4.182329 7.419261 7.475234 8.332303 4.037233 8.411085 9.185633 2.103403 3.786059 4.726588 9.202304 4.240417 5.113380 4.873298 0.000000 5.367067 8.328905 7.773752 2.678832 2.077388 3.351329 2.739209 4.157362 1.091447 4.421492 2.167263 5.018766 5.673250 5.435475 4.012745 6.585342 6.378010 3.202903 4.942547 4.414729 6.880479 5.964524 5.535505 6.199291 3.869282 0.000000 5.289761 7.183671 6.512246 3.307976 2.069143 2.946078 3.323376 3.917492 1.091635 4.615477 2.149513 4.700915 5.026662 5.069389 3.161665 5.652048 5.688912 2.645346 4.311112 3.041509 5.939639 5.111743 4.091386 4.999050 4.148373 1.764729 0.000000 4.313174 6.547288 8.267154 2.414742 5.221294 2.644554 5.316441 7.013241 4.417550 1.088992 2.915111 2.163103 2.643385 3.427071 3.895150 4.032512 4.587874 6.313368 4.574429 4.847394 4.806875 5.899154 6.109811 6.541458 6.423961 4.761060 4.961582 0.000000 5.989709 6.543174 9.753113 2.351877 6.102538 3.943354 6.291914 8.125413 5.004200 1.092071 3.715351 2.159326 3.320810 2.764935 5.290734 4.507572 4.110669 7.291597 6.172623 6.033069 4.802277 7.500136 7.379946 8.010062 7.531258 5.030020 5.454039 1.770880 0.000000 4.436587 4.874633 6.889977 3.980574 5.714639 2.743099 6.153186 7.197592 5.026739 2.725668 3.631416 2.150837 1.082642 3.390680 3.287874 2.142878 3.873429 6.413976 4.012777 3.769867 3.376706 4.998061 4.793090 5.316008 7.000149 5.752060 5.166086 2.398616 3.603453 0.000000 7.587738 4.872732 10.045056 3.288390 6.689125 4.825027 7.351950 8.793007 5.309972 2.728423 4.412195 2.155848 3.393400 1.084970 5.938387 3.873872 2.140220 7.673672 7.172583 6.090960 3.376986 8.318769 7.392230 8.396240 8.556830 5.331474 5.244806 3.774538 2.638117 4.292023 0.000000 6.410353 2.871912 7.026072 5.821630 7.227126 4.610952 7.973849 8.546959 6.479833 4.678326 5.388765 3.411385 2.156237 3.871793 4.679184 1.082872 3.407785 7.624425 5.488918 4.392060 2.153351 6.021988 5.018920 5.801368 8.688774 7.276646 6.211255 4.714976 5.426704 2.473586 4.956731 0.000000 8.889310 2.871319 10.142684 5.368756 8.018830 6.084553 8.930635 9.927906 6.699832 4.677988 5.941593 3.413105 3.873687 2.155535 6.809563 3.407115 1.082898 8.710397 8.093786 6.496221 2.155055 8.974424 7.543258 8.714830 9.985368 6.945654 6.274653 5.542610 4.836801 4.956310 2.470830 4.299904 0.000000 5.247482 8.689749 4.908862 5.524463 2.134054 4.175794 3.239075 2.153547 2.862153 6.683111 3.947951 6.755534 6.680545 7.319485 3.508185 7.169588 7.771912 1.078344 4.018035 3.140895 7.685349 4.167709 3.330993 3.833703 3.161405 3.587600 2.536024 6.722376 7.629742 6.531445 7.659966 7.401022 8.413354 0.000000 4.878838 5.446921 4.879140 4.371483 3.671303 2.651367 4.778345 4.854641 3.189723 4.680080 2.992834 4.131586 3.703252 4.677863 2.143554 3.895595 4.838124 3.755118 3.381718 1.083634 4.460505 3.871761 2.146585 3.380040 5.319071 4.178608 2.630645 4.815316 5.722979 3.756383 5.358836 4.095637 5.602806 3.351008 0.000000 2.846105 9.350725 2.869715 7.134337 4.967505 4.586094 4.937114 4.328387 5.810059 7.246287 5.529463 7.376611 6.606233 8.546880 3.416079 7.160465 8.995075 4.616713 2.149431 3.869891 8.350398 1.081694 3.407870 2.157081 4.521241 6.779634 6.069796 6.583316 8.252383 5.773770 9.263677 6.859201 9.979724 4.945150 4.953439 0.000000 5.621553 6.646588 2.877673 6.739069 4.920098 4.584067 5.922609 5.032141 5.072872 6.986958 5.160477 6.397735 5.633440 6.977787 3.414275 5.505489 6.885060 4.308322 3.864598 2.150077 6.168639 3.405963 1.082551 2.154723 5.916494 6.108764 4.501216 6.919434 8.062473 5.457396 7.750208 5.232341 7.596102 3.658334 2.478167 4.302500 0.000000 4.079359 11.487114 6.509716 6.278625 3.133358 5.137117 2.101059 2.155889 4.472105 7.411917 5.037542 8.207026 8.249237 9.189462 4.833731 9.242143 10.095273 3.144777 4.337960 5.632341 10.099932 4.705519 5.938342 5.499190 1.079256 4.765585 5.201013 6.998990 8.155707 7.687335 9.401684 9.488839 10.924025 4.174360 6.301282 4.750946 6.777178 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2192286 0.1123310 0.0879700 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= 660 RedAO= T EigKep= 1.00D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.88D-07 NBFU= 658 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= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80874286717 -2653.80874286683 0.000000000345 -2653.80874287 2 2.646220006786e+03 -1.172145548164e+04 3.691173802041e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. PT978.800S Thu Jul 22 22:47:58 2021 GINC-CIBELES02 PAULAPLA 22-Jul-2021 0 Wavefunction imibenconazole_cis CONF35 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8087429 RMSD=5.064e-10 Dipole=1.8055337,-0.8230296,1.1341932 Quadrupole=-11.8467934,-0.676104,12.5228974,-9.8432769,1.1040112,-2.4110065 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.1479727443 -0.7828586816 -2.6025491723 0 5.2349221217 2.8357861901 0.940904567 0 -3.6817741158 3.7007967651 0.040682381 0 1.501613522 -3.0194299123 0.1428258095 0 -2.0907492079 -1.960021091 1.3106319852 0 0.0328606704 -0.9175820837 -0.5309360397 0 -2.7350216565 -2.7451411236 0.4075418114 0 -4.1695832657 -1.2817627463 1.3562820665 0 -0.6688801097 -2.1210502681 1.5576293348 0 2.5642012043 -2.1940894638 -1.1258301971 0 0.1791096361 -1.8531917447 0.3130770428 0 3.2356754965 -0.9443736248 -0.623056542 0 2.8499276957 0.3127359392 -1.0970344768 0 4.2558419178 -1.0193292458 0.3323393683 0 -0.8686984992 0.1382588423 -0.365331174 0 3.4594836316 1.4752059809 -0.6274578766 0 4.8754672084 0.1299196358 0.8140774204 0 -2.9624812919 -1.0954492607 1.8652850998 0 -1.9122180689 0.3487101749 -1.2789338744 0 -0.6860761858 1.088919391 0.6492978343 0 4.4625036298 1.3674699789 0.3283860521 0 -2.7804771312 1.4277884578 -1.1597733961 0 -1.5335132296 2.1817894237 0.77931771 0 -2.5811479118 2.3317688684 -0.1230762636 0 -3.9763465876 -2.2996929694 0.470230137 0 -0.4908374047 -3.1314720209 1.9299252976 0 -0.3807558988 -1.4191858619 2.3425097563 0 1.9457059487 -2.0008351148 -2.001055571 0 3.2938255805 -2.966155982 -1.3791672149 0 2.0616150915 0.3892277827 -1.8351579478 0 4.5713549424 -1.9860538775 0.7105646017 0 3.1527215698 2.4453150226 -0.9981286177 0 5.6648032843 0.0634801392 1.5524560709 0 -2.6719292844 -0.3633947592 2.6018326118 0 0.1378126296 0.9573522549 1.34078835 0 -3.5932791442 1.5544991159 -1.862168173 0 -1.3811698596 2.9015408283 1.573462057 0 -4.7632938443 -2.7159083117 -0.1399109688 Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #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 imibenconazole_cis CONF35 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 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 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 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 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 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.3114720219 38 38 38 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 -0.0505609059 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.953088 0.000000 5.426084 9.003672 0.000000 5.085156 6.989855 8.487602 0.000000 4.086805 8.763671 6.015729 3.923160 0.000000 3.010941 6.581454 5.954383 2.651218 2.997961 0.000000 3.640855 9.744292 6.525415 4.253750 1.359070 3.447011 0.000000 4.473048 10.274798 5.176356 6.054291 2.187160 4.621121 2.258219 0.000000 4.613627 7.733399 6.728489 2.742225 1.452119 2.510554 2.445635 3.605533 0.000000 5.135840 6.058365 8.667332 1.849261 5.259249 2.896732 5.544064 7.234437 4.202274 0.000000 3.880954 6.924010 6.769595 1.771472 2.481690 1.268508 3.049042 4.508430 1.529623 2.806301 0.000000 5.738305 4.553303 8.358784 2.810588 5.756865 3.204251 6.320927 7.672644 4.624447 1.505141 3.323386 0.000000 5.333471 4.025814 7.445568 3.802438 5.947484 3.125703 6.542631 7.604914 5.035133 2.523221 3.716575 1.397777 0.000000 7.048286 4.023787 9.239610 3.409119 6.490083 4.311516 7.201129 8.491473 5.193073 2.523483 4.161183 1.399693 2.407094 0.000000 2.736813 6.799786 4.557403 3.980905 2.950430 1.398225 3.520581 3.984502 2.973581 4.219361 2.350322 4.252576 3.793944 5.299780 0.000000 6.359513 2.731871 7.509809 4.962695 6.808969 4.180490 7.566667 8.350974 5.895002 3.809676 4.766937 2.429913 1.394058 2.788925 4.537543 0.000000 7.863537 2.732582 9.304605 4.663890 7.289896 5.133922 8.145599 9.170593 6.029886 3.808702 5.122451 2.430715 2.790803 1.391682 5.864002 2.427515 0.000000 4.552217 9.138190 5.181750 5.157200 1.347235 3.839998 2.213196 1.323213 2.531228 6.379498 3.585124 6.680705 6.674011 7.379696 3.298729 7.352800 8.002500 0.000000 1.757267 7.886371 4.013627 5.002001 3.473898 2.438509 3.618442 3.833863 3.961275 5.150495 3.428779 5.348182 4.765754 6.520176 1.402816 5.527078 7.106422 3.615904 0.000000 4.026811 6.180194 4.020761 4.681990 3.421477 2.436364 4.353923 4.272562 3.336056 4.949094 3.085062 4.597097 4.019386 5.382168 1.402347 4.354881 5.646025 3.381141 2.401960 0.000000 7.544050 1.768548 8.476818 5.295866 7.414993 5.057829 8.290006 9.087790 6.325497 4.289872 5.359138 2.784775 2.396808 2.395733 5.514882 1.389710 1.392108 7.972354 6.652701 5.166086 0.000000 2.714521 8.404875 2.723967 6.309581 4.249221 3.716325 4.457789 3.949914 4.943417 6.456372 4.657604 6.489169 5.740099 7.597669 2.439041 6.262804 8.012118 3.943454 1.390138 2.788205 7.394527 0.000000 4.539132 6.801878 2.732762 6.055559 4.212766 3.711657 5.084927 4.390666 4.457330 6.290403 4.408121 5.872368 5.121388 6.630504 2.434793 5.235293 6.729518 3.736518 2.782085 1.389035 6.067839 2.425595 0.000000 4.004539 7.904242 1.764209 6.736095 4.551425 4.190188 5.106882 4.215357 5.129243 6.925570 5.032211 6.694664 5.875515 7.627692 2.793324 6.121873 7.831188 3.980555 2.390815 2.394271 7.123673 1.389839 1.390808 0.000000 3.884033 10.556616 6.023052 5.534732 2.092159 4.357328 1.320319 1.363309 3.486214 6.733300 4.182329 7.419261 7.475234 8.332303 4.037233 8.411085 9.185633 2.103403 3.786059 4.726588 9.202304 4.240417 5.113380 4.873298 0.000000 5.367067 8.328905 7.773752 2.678832 2.077388 3.351329 2.739209 4.157362 1.091447 4.421492 2.167263 5.018766 5.673250 5.435475 4.012745 6.585342 6.378010 3.202903 4.942547 4.414729 6.880479 5.964524 5.535505 6.199291 3.869282 0.000000 5.289761 7.183671 6.512246 3.307976 2.069143 2.946078 3.323376 3.917492 1.091635 4.615477 2.149513 4.700915 5.026662 5.069389 3.161665 5.652048 5.688912 2.645346 4.311112 3.041509 5.939639 5.111743 4.091386 4.999050 4.148373 1.764729 0.000000 4.313174 6.547288 8.267154 2.414742 5.221294 2.644554 5.316441 7.013241 4.417550 1.088992 2.915111 2.163103 2.643385 3.427071 3.895150 4.032512 4.587874 6.313368 4.574429 4.847394 4.806875 5.899154 6.109811 6.541458 6.423961 4.761060 4.961582 0.000000 5.989709 6.543174 9.753113 2.351877 6.102538 3.943354 6.291914 8.125413 5.004200 1.092071 3.715351 2.159326 3.320810 2.764935 5.290734 4.507572 4.110669 7.291597 6.172623 6.033069 4.802277 7.500136 7.379946 8.010062 7.531258 5.030020 5.454039 1.770880 0.000000 4.436587 4.874633 6.889977 3.980574 5.714639 2.743099 6.153186 7.197592 5.026739 2.725668 3.631416 2.150837 1.082642 3.390680 3.287874 2.142878 3.873429 6.413976 4.012777 3.769867 3.376706 4.998061 4.793090 5.316008 7.000149 5.752060 5.166086 2.398616 3.603453 0.000000 7.587738 4.872732 10.045056 3.288390 6.689125 4.825027 7.351950 8.793007 5.309972 2.728423 4.412195 2.155848 3.393400 1.084970 5.938387 3.873872 2.140220 7.673672 7.172583 6.090960 3.376986 8.318769 7.392230 8.396240 8.556830 5.331474 5.244806 3.774538 2.638117 4.292023 0.000000 6.410353 2.871912 7.026072 5.821630 7.227126 4.610952 7.973849 8.546959 6.479833 4.678326 5.388765 3.411385 2.156237 3.871793 4.679184 1.082872 3.407785 7.624425 5.488918 4.392060 2.153351 6.021988 5.018920 5.801368 8.688774 7.276646 6.211255 4.714976 5.426704 2.473586 4.956731 0.000000 8.889310 2.871319 10.142684 5.368756 8.018830 6.084553 8.930635 9.927906 6.699832 4.677988 5.941593 3.413105 3.873687 2.155535 6.809563 3.407115 1.082898 8.710397 8.093786 6.496221 2.155055 8.974424 7.543258 8.714830 9.985368 6.945654 6.274653 5.542610 4.836801 4.956310 2.470830 4.299904 0.000000 5.247482 8.689749 4.908862 5.524463 2.134054 4.175794 3.239075 2.153547 2.862153 6.683111 3.947951 6.755534 6.680545 7.319485 3.508185 7.169588 7.771912 1.078344 4.018035 3.140895 7.685349 4.167709 3.330993 3.833703 3.161405 3.587600 2.536024 6.722376 7.629742 6.531445 7.659966 7.401022 8.413354 0.000000 4.878838 5.446921 4.879140 4.371483 3.671303 2.651367 4.778345 4.854641 3.189723 4.680080 2.992834 4.131586 3.703252 4.677863 2.143554 3.895595 4.838124 3.755118 3.381718 1.083634 4.460505 3.871761 2.146585 3.380040 5.319071 4.178608 2.630645 4.815316 5.722979 3.756383 5.358836 4.095637 5.602806 3.351008 0.000000 2.846105 9.350725 2.869715 7.134337 4.967505 4.586094 4.937114 4.328387 5.810059 7.246287 5.529463 7.376611 6.606233 8.546880 3.416079 7.160465 8.995075 4.616713 2.149431 3.869891 8.350398 1.081694 3.407870 2.157081 4.521241 6.779634 6.069796 6.583316 8.252383 5.773770 9.263677 6.859201 9.979724 4.945150 4.953439 0.000000 5.621553 6.646588 2.877673 6.739069 4.920098 4.584067 5.922609 5.032141 5.072872 6.986958 5.160477 6.397735 5.633440 6.977787 3.414275 5.505489 6.885060 4.308322 3.864598 2.150077 6.168639 3.405963 1.082551 2.154723 5.916494 6.108764 4.501216 6.919434 8.062473 5.457396 7.750208 5.232341 7.596102 3.658334 2.478167 4.302500 0.000000 4.079359 11.487114 6.509716 6.278625 3.133358 5.137117 2.101059 2.155889 4.472105 7.411917 5.037542 8.207026 8.249237 9.189462 4.833731 9.242143 10.095273 3.144777 4.337960 5.632341 10.099932 4.705519 5.938342 5.499190 1.079256 4.765585 5.201013 6.998990 8.155707 7.687335 9.401684 9.488839 10.924025 4.174360 6.301282 4.750946 6.777178 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2192286 0.1123310 0.0879700 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= 660 RedAO= T EigKep= 1.00D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.88D-07 NBFU= 658 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= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80874286716 -2653.80874286751 -0.000000000350 -2653.80874287 2 2.646220006786e+03 -1.172145548164e+04 3.691173802041e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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 4.0606 305.33 0.1388 0.000 105 106 0.67785 -2653.65951772 2 Singlet-A 4.5159 274.55 0.0220 0.000 102 106 -0.22675 105 107 0.56240 105 108 0.32829 3 Singlet-A 4.6931 264.18 0.0165 0.000 105 107 -0.37001 105 108 0.57293 4 Singlet-A 4.7779 259.50 0.1449 0.000 104 106 0.67599 105 110 -0.12250 5 Singlet-A 4.9817 248.88 0.0464 0.000 103 106 -0.17995 105 109 0.62872 105 110 0.21829 6 Singlet-A 5.0189 247.03 0.0369 0.000 103 106 0.40131 103 107 -0.10797 104 106 -0.11898 104 107 -0.13309 104 109 -0.22338 105 109 0.27171 105 110 -0.35737 7 Singlet-A 5.0586 245.09 0.0251 0.000 101 107 -0.22925 101 108 0.16910 101 109 -0.12054 103 106 0.12875 104 107 -0.21679 104 108 0.32479 104 109 0.40240 105 110 -0.11653 8 Singlet-A 5.1140 242.44 0.0852 0.000 103 106 0.11642 103 107 -0.22599 103 108 0.13260 104 107 -0.39324 104 109 -0.11404 105 108 -0.11229 105 110 0.41016 105 111 -0.19288 9 Singlet-A 5.1501 240.74 0.0074 0.000 105 111 0.34537 105 112 0.58380 10 Singlet-A 5.1724 239.70 0.0513 0.000 103 106 0.42440 103 107 0.22482 103 108 -0.12276 104 107 0.31149 105 110 0.27488 105 111 -0.19656 105 112 0.14829 PT31159.700S Thu Jul 22 23:20:33 2021 GINC-CIBELES02 PAULAPLA 22-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF35 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8087429 RMSD=2.854e-10 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.1479727443 -0.7828586816 -2.6025491723 0 5.2349221217 2.8357861901 0.940904567 0 -3.6817741158 3.7007967651 0.040682381 0 1.501613522 -3.0194299123 0.1428258095 0 -2.0907492079 -1.960021091 1.3106319852 0 0.0328606704 -0.9175820837 -0.5309360397 0 -2.7350216565 -2.7451411236 0.4075418114 0 -4.1695832657 -1.2817627463 1.3562820665 0 -0.6688801097 -2.1210502681 1.5576293348 0 2.5642012043 -2.1940894638 -1.1258301971 0 0.1791096361 -1.8531917447 0.3130770428 0 3.2356754965 -0.9443736248 -0.623056542 0 2.8499276957 0.3127359392 -1.0970344768 0 4.2558419178 -1.0193292458 0.3323393683 0 -0.8686984992 0.1382588423 -0.365331174 0 3.4594836316 1.4752059809 -0.6274578766 0 4.8754672084 0.1299196358 0.8140774204 0 -2.9624812919 -1.0954492607 1.8652850998 0 -1.9122180689 0.3487101749 -1.2789338744 0 -0.6860761858 1.088919391 0.6492978343 0 4.4625036298 1.3674699789 0.3283860521 0 -2.7804771312 1.4277884578 -1.1597733961 0 -1.5335132296 2.1817894237 0.77931771 0 -2.5811479118 2.3317688684 -0.1230762636 0 -3.9763465876 -2.2996929694 0.470230137 0 -0.4908374047 -3.1314720209 1.9299252976 0 -0.3807558988 -1.4191858619 2.3425097563 0 1.9457059487 -2.0008351148 -2.001055571 0 3.2938255805 -2.966155982 -1.3791672149 0 2.0616150915 0.3892277827 -1.8351579478 0 4.5713549424 -1.9860538775 0.7105646017 0 3.1527215698 2.4453150226 -0.9981286177 0 5.6648032843 0.0634801392 1.5524560709 0 -2.6719292844 -0.3633947592 2.6018326118 0 0.1378126296 0.9573522549 1.34078835 0 -3.5932791442 1.5544991159 -1.862168173 0 -1.3811698596 2.9015408283 1.573462057 0 -4.7632938443 -2.7159083117 -0.1399109688 Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #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 imibenconazole_cis CONF35 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 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 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 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 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 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1274 A 1124 A 1124 1658 1274 105 105 2730.3114720219 38 38 38 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 -0.0505609059 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.953088 0.000000 5.426084 9.003672 0.000000 5.085156 6.989855 8.487602 0.000000 4.086805 8.763671 6.015729 3.923160 0.000000 3.010941 6.581454 5.954383 2.651218 2.997961 0.000000 3.640855 9.744292 6.525415 4.253750 1.359070 3.447011 0.000000 4.473048 10.274798 5.176356 6.054291 2.187160 4.621121 2.258219 0.000000 4.613627 7.733399 6.728489 2.742225 1.452119 2.510554 2.445635 3.605533 0.000000 5.135840 6.058365 8.667332 1.849261 5.259249 2.896732 5.544064 7.234437 4.202274 0.000000 3.880954 6.924010 6.769595 1.771472 2.481690 1.268508 3.049042 4.508430 1.529623 2.806301 0.000000 5.738305 4.553303 8.358784 2.810588 5.756865 3.204251 6.320927 7.672644 4.624447 1.505141 3.323386 0.000000 5.333471 4.025814 7.445568 3.802438 5.947484 3.125703 6.542631 7.604914 5.035133 2.523221 3.716575 1.397777 0.000000 7.048286 4.023787 9.239610 3.409119 6.490083 4.311516 7.201129 8.491473 5.193073 2.523483 4.161183 1.399693 2.407094 0.000000 2.736813 6.799786 4.557403 3.980905 2.950430 1.398225 3.520581 3.984502 2.973581 4.219361 2.350322 4.252576 3.793944 5.299780 0.000000 6.359513 2.731871 7.509809 4.962695 6.808969 4.180490 7.566667 8.350974 5.895002 3.809676 4.766937 2.429913 1.394058 2.788925 4.537543 0.000000 7.863537 2.732582 9.304605 4.663890 7.289896 5.133922 8.145599 9.170593 6.029886 3.808702 5.122451 2.430715 2.790803 1.391682 5.864002 2.427515 0.000000 4.552217 9.138190 5.181750 5.157200 1.347235 3.839998 2.213196 1.323213 2.531228 6.379498 3.585124 6.680705 6.674011 7.379696 3.298729 7.352800 8.002500 0.000000 1.757267 7.886371 4.013627 5.002001 3.473898 2.438509 3.618442 3.833863 3.961275 5.150495 3.428779 5.348182 4.765754 6.520176 1.402816 5.527078 7.106422 3.615904 0.000000 4.026811 6.180194 4.020761 4.681990 3.421477 2.436364 4.353923 4.272562 3.336056 4.949094 3.085062 4.597097 4.019386 5.382168 1.402347 4.354881 5.646025 3.381141 2.401960 0.000000 7.544050 1.768548 8.476818 5.295866 7.414993 5.057829 8.290006 9.087790 6.325497 4.289872 5.359138 2.784775 2.396808 2.395733 5.514882 1.389710 1.392108 7.972354 6.652701 5.166086 0.000000 2.714521 8.404875 2.723967 6.309581 4.249221 3.716325 4.457789 3.949914 4.943417 6.456372 4.657604 6.489169 5.740099 7.597669 2.439041 6.262804 8.012118 3.943454 1.390138 2.788205 7.394527 0.000000 4.539132 6.801878 2.732762 6.055559 4.212766 3.711657 5.084927 4.390666 4.457330 6.290403 4.408121 5.872368 5.121388 6.630504 2.434793 5.235293 6.729518 3.736518 2.782085 1.389035 6.067839 2.425595 0.000000 4.004539 7.904242 1.764209 6.736095 4.551425 4.190188 5.106882 4.215357 5.129243 6.925570 5.032211 6.694664 5.875515 7.627692 2.793324 6.121873 7.831188 3.980555 2.390815 2.394271 7.123673 1.389839 1.390808 0.000000 3.884033 10.556616 6.023052 5.534732 2.092159 4.357328 1.320319 1.363309 3.486214 6.733300 4.182329 7.419261 7.475234 8.332303 4.037233 8.411085 9.185633 2.103403 3.786059 4.726588 9.202304 4.240417 5.113380 4.873298 0.000000 5.367067 8.328905 7.773752 2.678832 2.077388 3.351329 2.739209 4.157362 1.091447 4.421492 2.167263 5.018766 5.673250 5.435475 4.012745 6.585342 6.378010 3.202903 4.942547 4.414729 6.880479 5.964524 5.535505 6.199291 3.869282 0.000000 5.289761 7.183671 6.512246 3.307976 2.069143 2.946078 3.323376 3.917492 1.091635 4.615477 2.149513 4.700915 5.026662 5.069389 3.161665 5.652048 5.688912 2.645346 4.311112 3.041509 5.939639 5.111743 4.091386 4.999050 4.148373 1.764729 0.000000 4.313174 6.547288 8.267154 2.414742 5.221294 2.644554 5.316441 7.013241 4.417550 1.088992 2.915111 2.163103 2.643385 3.427071 3.895150 4.032512 4.587874 6.313368 4.574429 4.847394 4.806875 5.899154 6.109811 6.541458 6.423961 4.761060 4.961582 0.000000 5.989709 6.543174 9.753113 2.351877 6.102538 3.943354 6.291914 8.125413 5.004200 1.092071 3.715351 2.159326 3.320810 2.764935 5.290734 4.507572 4.110669 7.291597 6.172623 6.033069 4.802277 7.500136 7.379946 8.010062 7.531258 5.030020 5.454039 1.770880 0.000000 4.436587 4.874633 6.889977 3.980574 5.714639 2.743099 6.153186 7.197592 5.026739 2.725668 3.631416 2.150837 1.082642 3.390680 3.287874 2.142878 3.873429 6.413976 4.012777 3.769867 3.376706 4.998061 4.793090 5.316008 7.000149 5.752060 5.166086 2.398616 3.603453 0.000000 7.587738 4.872732 10.045056 3.288390 6.689125 4.825027 7.351950 8.793007 5.309972 2.728423 4.412195 2.155848 3.393400 1.084970 5.938387 3.873872 2.140220 7.673672 7.172583 6.090960 3.376986 8.318769 7.392230 8.396240 8.556830 5.331474 5.244806 3.774538 2.638117 4.292023 0.000000 6.410353 2.871912 7.026072 5.821630 7.227126 4.610952 7.973849 8.546959 6.479833 4.678326 5.388765 3.411385 2.156237 3.871793 4.679184 1.082872 3.407785 7.624425 5.488918 4.392060 2.153351 6.021988 5.018920 5.801368 8.688774 7.276646 6.211255 4.714976 5.426704 2.473586 4.956731 0.000000 8.889310 2.871319 10.142684 5.368756 8.018830 6.084553 8.930635 9.927906 6.699832 4.677988 5.941593 3.413105 3.873687 2.155535 6.809563 3.407115 1.082898 8.710397 8.093786 6.496221 2.155055 8.974424 7.543258 8.714830 9.985368 6.945654 6.274653 5.542610 4.836801 4.956310 2.470830 4.299904 0.000000 5.247482 8.689749 4.908862 5.524463 2.134054 4.175794 3.239075 2.153547 2.862153 6.683111 3.947951 6.755534 6.680545 7.319485 3.508185 7.169588 7.771912 1.078344 4.018035 3.140895 7.685349 4.167709 3.330993 3.833703 3.161405 3.587600 2.536024 6.722376 7.629742 6.531445 7.659966 7.401022 8.413354 0.000000 4.878838 5.446921 4.879140 4.371483 3.671303 2.651367 4.778345 4.854641 3.189723 4.680080 2.992834 4.131586 3.703252 4.677863 2.143554 3.895595 4.838124 3.755118 3.381718 1.083634 4.460505 3.871761 2.146585 3.380040 5.319071 4.178608 2.630645 4.815316 5.722979 3.756383 5.358836 4.095637 5.602806 3.351008 0.000000 2.846105 9.350725 2.869715 7.134337 4.967505 4.586094 4.937114 4.328387 5.810059 7.246287 5.529463 7.376611 6.606233 8.546880 3.416079 7.160465 8.995075 4.616713 2.149431 3.869891 8.350398 1.081694 3.407870 2.157081 4.521241 6.779634 6.069796 6.583316 8.252383 5.773770 9.263677 6.859201 9.979724 4.945150 4.953439 0.000000 5.621553 6.646588 2.877673 6.739069 4.920098 4.584067 5.922609 5.032141 5.072872 6.986958 5.160477 6.397735 5.633440 6.977787 3.414275 5.505489 6.885060 4.308322 3.864598 2.150077 6.168639 3.405963 1.082551 2.154723 5.916494 6.108764 4.501216 6.919434 8.062473 5.457396 7.750208 5.232341 7.596102 3.658334 2.478167 4.302500 0.000000 4.079359 11.487114 6.509716 6.278625 3.133358 5.137117 2.101059 2.155889 4.472105 7.411917 5.037542 8.207026 8.249237 9.189462 4.833731 9.242143 10.095273 3.144777 4.337960 5.632341 10.099932 4.705519 5.938342 5.499190 1.079256 4.765585 5.201013 6.998990 8.155707 7.687335 9.401684 9.488839 10.924025 4.174360 6.301282 4.750946 6.777178 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2192286 0.1123310 0.0879700 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= 1124 RedAO= T EigKep= 1.14D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.18D-07 NBFU= 1119 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= 1248 1242 1242 1248 1248 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81263175111 -2653.89112968531 -0.078497934202 -2653.89096210034 0.000167584969 -2653.89167272743 -0.000710627092 -2653.89173179808 -0.000059070651 -2653.89173688251 -0.000005084430 -2653.89173792894 -0.000001046425 -2653.89173795528 -0.000000026340 -2653.89173796643 -0.000000011154 -2653.89173796719 -0.000000000763 -2653.89173796736 -0.000000000170 -2653.89173796695 0.000000000417 -2653.89173797 12 2.645855497271e+03 -1.172164973396e+04 3.691649568781e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827877360 LenY= 2826253010 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. PT27252.200S Thu Jul 22 23:49:01 2021 GINC-CIBELES02 PAULAPLA 22-Jul-2021 0 Single Point imibenconazole_cis CONF35 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.891738 RMSD=5.125e-09 Dipole=1.814474,-0.8629382,1.1016934 Quadrupole=-11.7318646,-0.6284615,12.3603261,-9.7181647,0.8581154,-2.4420923 PG=C01[X(C17H13Cl3N4S1)] 0 -2.1479727443 -0.7828586816 -2.6025491723 0 5.2349221217 2.8357861901 0.940904567 0 -3.6817741158 3.7007967651 0.040682381 0 1.501613522 -3.0194299123 0.1428258095 0 -2.0907492079 -1.960021091 1.3106319852 0 0.0328606704 -0.9175820837 -0.5309360397 0 -2.7350216565 -2.7451411236 0.4075418114 0 -4.1695832657 -1.2817627463 1.3562820665 0 -0.6688801097 -2.1210502681 1.5576293348 0 2.5642012043 -2.1940894638 -1.1258301971 0 0.1791096361 -1.8531917447 0.3130770428 0 3.2356754965 -0.9443736248 -0.623056542 0 2.8499276957 0.3127359392 -1.0970344768 0 4.2558419178 -1.0193292458 0.3323393683 0 -0.8686984992 0.1382588423 -0.365331174 0 3.4594836316 1.4752059809 -0.6274578766 0 4.8754672084 0.1299196358 0.8140774204 0 -2.9624812919 -1.0954492607 1.8652850998 0 -1.9122180689 0.3487101749 -1.2789338744 0 -0.6860761858 1.088919391 0.6492978343 0 4.4625036298 1.3674699789 0.3283860521 0 -2.7804771312 1.4277884578 -1.1597733961 0 -1.5335132296 2.1817894237 0.77931771 0 -2.5811479118 2.3317688684 -0.1230762636 0 -3.9763465876 -2.2996929694 0.470230137 0 -0.4908374047 -3.1314720209 1.9299252976 0 -0.3807558988 -1.4191858619 2.3425097563 0 1.9457059487 -2.0008351148 -2.001055571 0 3.2938255805 -2.966155982 -1.3791672149 0 2.0616150915 0.3892277827 -1.8351579478 0 4.5713549424 -1.9860538775 0.7105646017 0 3.1527215698 2.4453150226 -0.9981286177 0 5.6648032843 0.0634801392 1.5524560709 0 -2.6719292844 -0.3633947592 2.6018326118 0 0.1378126296 0.9573522549 1.34078835 0 -3.5932791442 1.5544991159 -1.862168173 0 -1.3811698596 2.9015408283 1.573462057 0 -4.7632938443 -2.7159083117 -0.1399109688