Gaussian 16 GINC-CIBELES2-332 PAULAPLA Optimization imibenconazole_cis CONF49 octanol EM64L-G16RevC.01 23-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-2564826/Gau-19568.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564826/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CONF4 #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 CONF49 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 1.7231 1.7329 1.7305 1.8119 1.7636 1.3352 1.4319 1.3344 1.2562 1.378 1.3068 1.3097 1.3485 1.5203 1.0912 1.0898 1.5011 1.0943 1.0887 1.3895 1.3917 1.3859 1.0827 1.3846 1.083 1.398 1.3935 1.3843 1.0814 1.3854 1.0816 1.0786 1.382 1.3845 1.083 1.3852 1.0811 1.3849 1.0814 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 110.0431 120.9579 110.0172 128.6155 129.0831 102.4516 102.5527 111.8974 109.3969 108.3217 108.3468 111.7125 107.0328 117.4031 101.6185 109.8336 110.008 110.802 106.2893 134.1227 108.2287 117.5686 123.1561 118.1127 118.7056 120.8723 120.5108 118.6153 121.1195 120.014 118.8623 118.8834 122.8159 117.98 119.3141 119.9493 120.7323 119.0548 120.1509 120.7889 109.9819 123.0633 126.9533 119.1422 119.2688 121.5844 121.2017 119.4015 119.3837 119.5338 119.5397 120.9243 118.8316 120.2494 120.9186 119.2178 119.8891 120.893 119.1375 119.7459 121.1165 114.9785 121.8063 123.215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -50.3547 -170.358 77.3968 -14.2586 162.2886 174.547 1.2863 -89.7132 150.2088 33.8673 82.1744 -37.9037 -154.2452 -1.3798 179.0378 -173.9799 6.4378 -7.3234 176.3765 131.0181 -55.6226 -0.816 179.0729 0.8037 -179.6343 0.028 -179.859 155.4219 -27.3735 -83.8878 93.3167 33.7723 -149.0231 -27.5227 154.3453 87.9571 -90.175 -154.8072 27.0608 -178.9676 1.498 -0.846 179.6196 179.0387 -1.7213 0.8216 -179.9384 0.0856 -179.1606 179.6287 0.3824 -0.0347 179.1297 -179.2833 -0.1189 -4.0711 176.718 -177.7528 3.0363 -175.6419 3.0348 -2.2259 176.4508 -178.7377 0.7281 0.5025 179.9683 178.7137 -0.7521 -0.4452 -179.911 179.1478 -1.0811 -1.6422 178.1288 0.064 -179.8581 -178.6129 1.465 179.5005 -0.6324 -0.269 179.5981 -178.7232 1.4105 1.1981 -178.6682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2833.5197901044 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= 1.17D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 8.41D-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) 0.00156 0.00316 0.00477 0.01050 0.01213 0.01645 0.01974 0.02193 0.02201 0.02236 0.02240 0.02252 0.02268 0.02278 0.02287 0.02289 0.02290 0.02295 0.02297 0.02312 0.02328 0.02353 0.02446 0.02551 0.02645 0.02661 0.03026 0.04134 0.04384 0.05283 0.06129 0.06601 0.06987 0.07604 0.10250 0.12307 0.12643 0.13459 0.15308 0.15792 0.15880 0.15982 0.15999 0.16002 0.16014 0.16018 0.16050 0.16082 0.18720 0.22015 0.22126 0.22622 0.23016 0.23075 0.23221 0.23372 0.23868 0.24088 0.24273 0.24685 0.24716 0.24999 0.25037 0.25173 0.25465 0.26588 0.26930 0.27809 0.30024 0.30845 0.32405 0.32896 0.33033 0.34369 0.34643 0.34882 0.34948 0.35697 0.35731 0.35748 0.35824 0.35837 0.35884 0.35915 0.36126 0.36168 0.39533 0.41443 0.43032 0.43373 0.43542 0.43726 0.45273 0.47380 0.47570 0.47704 0.48200 0.48349 0.48391 0.49034 0.49275 0.51794 0.53678 0.58248 0.60838 0.71398 0.82925 1.98596 -4.90153647e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 3.31512 3.33966 3.33267 3.48427 3.39537 2.56861 2.73347 2.54099 2.38954 2.62821 2.49601 2.50264 2.57388 2.88591 2.06427 2.06263 2.85267 2.06900 2.05662 2.64146 2.64113 2.63132 2.04832 2.63070 2.04885 2.65499 2.65021 2.62789 2.04638 2.62543 2.04597 2.03887 2.62452 2.62515 2.04747 2.62671 2.04386 2.62838 2.04556 2.03974 1.87661 2.11185 1.91447 2.24997 2.24480 1.79131 1.79644 1.96388 1.89497 1.89134 1.89536 1.93514 1.88103 2.04148 1.76269 1.91194 1.92511 1.93525 1.87416 2.31185 1.90243 2.06848 2.14129 2.06929 2.07191 2.11108 2.09738 2.07470 2.11452 2.09156 2.07695 2.09142 2.13137 2.05423 2.07576 2.10312 2.10427 2.07322 2.10398 2.10579 1.92160 2.14327 2.21831 2.08812 2.06856 2.12603 2.11940 2.07365 2.09008 2.08182 2.08145 2.11985 2.06941 2.10038 2.11337 2.07652 2.10017 2.10650 2.07641 2.08652 2.12026 2.00073 2.12731 2.15513 -0.87393 -2.96304 1.34666 -0.44564 2.66324 3.04442 0.01804 -1.39390 2.79081 0.75224 1.60814 -0.49034 -2.52890 -0.02165 3.12306 -3.03627 0.10844 -0.17358 3.00321 2.35293 -0.91060 -0.00905 3.12630 0.01488 -3.13000 -0.00336 -3.13859 2.78349 -0.38557 -1.40145 1.71268 0.66209 -2.50696 -0.67328 2.50919 1.32698 -1.77374 -2.88244 0.30002 -3.10528 0.04366 -0.00462 -3.13887 3.10458 -0.05587 0.00221 3.12494 0.00110 -3.13307 3.13544 0.00128 0.00366 3.12479 -3.11923 0.00190 -0.11492 3.06041 -3.13989 0.03544 -3.04768 0.08202 -0.02555 3.10415 -3.12354 0.00501 0.01061 3.13917 3.12121 -0.00735 0.00010 -3.12846 -3.12826 0.00524 -0.02004 3.11346 0.00082 -3.14081 -3.12877 0.01280 3.13392 -0.00621 0.00049 -3.13965 -3.12448 0.01565 0.01715 -3.12591 0.00002 0.00001 0.00001 -0.00000 -0.00003 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 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 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00006 0.00003 0.00005 0.00002 -0.00009 0.00002 0.00002 0.00003 -0.00001 -0.00004 0.00003 -0.00000 0.00002 0.00006 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00003 0.00000 -0.00000 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00000 -0.00005 0.00002 0.00000 0.00003 -0.00000 -0.00003 -0.00000 -0.00000 0.00001 0.00005 -0.00000 -0.00006 -0.00002 -0.00000 0.00000 -0.00002 -0.00003 -0.00000 -0.00003 0.00002 0.00007 0.00003 -0.00003 -0.00005 0.00000 0.00002 0.00003 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00011 -0.00011 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00006 0.00006 0.00000 0.00001 -0.00005 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00005 -0.00005 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00021 0.00022 0.00022 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-0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00007 0.00005 0.00002 0.00002 -0.00005 0.00004 -0.00004 -0.00000 0.00004 -0.00002 0.00008 -0.00005 -0.00004 0.00002 0.00002 -0.00004 -0.00000 0.00004 0.00000 -0.00001 0.00001 0.00015 0.00017 0.00017 0.00015 0.00003 -0.00012 0.00002 0.00035 0.00045 0.00035 0.00019 0.00029 0.00019 0.00004 0.00001 0.00018 0.00016 -0.00029 -0.00016 0.00038 0.00033 -0.00006 0.00000 -0.00007 -0.00004 0.00008 0.00002 -0.00022 -0.00032 -0.00034 -0.00044 -0.00021 -0.00031 0.00011 0.00019 0.00008 0.00016 0.00012 0.00020 0.00020 0.00021 0.00012 0.00013 -0.00020 -0.00020 -0.00012 -0.00012 -0.00003 -0.00003 -0.00004 -0.00004 0.00003 0.00001 0.00003 0.00002 -0.00007 -0.00005 -0.00002 0.00000 0.00007 0.00008 0.00003 0.00004 -0.00005 -0.00006 -0.00004 -0.00006 0.00005 0.00006 0.00006 0.00008 -0.00001 -0.00004 -0.00003 -0.00007 -0.00004 -0.00000 -0.00004 -0.00001 0.00005 0.00002 0.00009 0.00006 -0.00002 0.00001 -0.00005 -0.00002 3.31521 3.33972 3.33274 3.48428 3.39521 2.56863 2.73348 2.54099 2.38955 2.62818 2.49601 2.50262 2.57389 2.88598 2.06426 2.06260 2.85266 2.06899 2.05662 2.64148 2.64110 2.63129 2.04832 2.63073 2.04886 2.65496 2.65025 2.62792 2.04637 2.62539 2.04597 2.03888 2.62447 2.62515 2.04747 2.62674 2.04385 2.62834 2.04555 2.03974 1.87660 2.11187 1.91448 2.24992 2.24477 1.79129 1.79645 1.96385 1.89490 1.89134 1.89533 1.93516 1.88114 2.04149 1.76266 1.91191 1.92510 1.93527 1.87419 2.31187 1.90244 2.06845 2.14126 2.06928 2.07194 2.11106 2.09735 2.07474 2.11451 2.09156 2.07696 2.09152 2.13127 2.05421 2.07575 2.10316 2.10425 2.07320 2.10401 2.10580 1.92159 2.14326 2.21833 2.08805 2.06860 2.12606 2.11942 2.07360 2.09011 2.08178 2.08145 2.11989 2.06939 2.10045 2.11331 2.07647 2.10020 2.10652 2.07637 2.08651 2.12030 2.00073 2.12730 2.15514 -0.87378 -2.96286 1.34683 -0.44550 2.66327 3.04430 0.01805 -1.39355 2.79126 0.75259 1.60833 -0.49005 -2.52871 -0.02162 3.12307 -3.03608 0.10860 -0.17387 3.00305 2.35332 -0.91027 -0.00911 3.12631 0.01481 -3.13004 -0.00327 -3.13858 2.78327 -0.38588 -1.40179 1.71224 0.66188 -2.50727 -0.67317 2.50938 1.32705 -1.77358 -2.88232 0.30023 -3.10508 0.04387 -0.00450 -3.13874 3.10438 -0.05608 0.00209 3.12482 0.00107 -3.13310 3.13540 0.00124 0.00368 3.12480 -3.11920 0.00192 -0.11499 3.06036 -3.13991 0.03544 -3.04760 0.08210 -0.02552 3.10419 -3.12359 0.00495 0.01057 3.13911 3.12126 -0.00728 0.00016 -3.12838 -3.12827 0.00520 -0.02007 3.11340 0.00078 -3.14081 -3.12881 0.01278 3.13398 -0.00619 0.00058 -3.13959 -3.12450 0.01566 0.01709 -3.12593 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.001168 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.356719e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 1.7543 1.7673 1.7636 1.8438 1.7968 1.3592 1.4465 1.3446 1.2645 1.3908 1.3208 1.3243 1.362 1.5272 1.0924 1.0915 1.5096 1.0949 1.0883 1.3978 1.3976 1.3924 1.0839 1.3921 1.0842 1.405 1.4024 1.3906 1.0829 1.3893 1.0827 1.0789 1.3888 1.3892 1.0835 1.39 1.0816 1.3909 1.0825 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 107.5218 121.0003 109.691 128.9136 128.6177 102.6343 102.9284 112.5223 108.5736 108.3657 108.596 110.8751 107.7752 116.9679 100.9946 109.546 110.3006 110.8816 107.3813 132.4592 109.0013 118.5152 122.6867 118.5613 118.7117 120.956 120.1712 118.8715 121.1529 119.8378 119.0007 119.8294 122.1184 117.6987 118.9325 120.5001 120.566 118.787 120.5494 120.653 110.0996 122.8005 127.0997 119.6404 118.5195 121.8127 121.4328 118.8112 119.7525 119.2793 119.2581 121.4585 118.5686 120.3428 121.0869 118.9756 120.331 120.6935 118.9695 119.5486 121.4819 114.6332 121.8858 123.4799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -50.0727 -169.7694 77.1578 -25.5334 152.5925 174.4325 1.0335 -79.8646 159.9015 43.1002 92.1397 -28.0942 -144.8955 -1.2405 178.9381 -173.9653 6.2134 -9.9454 172.0713 134.8132 -52.1735 -0.5183 179.124 0.8526 -179.3356 -0.1923 -179.8282 159.4821 -22.0913 -80.2969 98.1296 37.935 -143.6385 -38.5762 143.7658 76.0302 -101.6279 -165.1518 17.1902 -177.9195 2.5013 -0.2648 -179.8441 177.8793 -3.2014 0.1267 179.046 0.0628 -179.5114 179.6474 0.0732 0.2094 179.0371 -178.7187 0.1089 -6.5844 175.3486 -179.9025 2.0304 -174.619 4.6993 -1.4638 177.8545 -178.9658 0.287 0.6081 179.8609 178.8321 -0.4209 0.0057 -179.2473 -179.236 0.3003 -1.148 178.3882 0.0469 -179.9549 -179.2651 0.7331 179.5607 -0.3561 0.028 -179.8887 -179.0194 0.8969 0.9824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0562466265 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 4.475655 0.000000 5.366696 6.309917 0.000000 5.110465 7.074034 7.145848 0.000000 4.789365 8.574472 8.452687 3.925571 0.000000 2.919557 6.445835 5.888366 2.788014 2.706445 0.000000 5.784708 9.707736 8.838335 4.533416 1.335186 3.469404 0.000000 5.155773 9.435221 8.951951 5.944210 2.165748 3.971985 2.239320 0.000000 4.692363 7.882300 8.218721 2.664382 1.431931 2.378530 2.408347 3.558786 0.000000 4.958244 6.009331 5.948112 1.811861 5.364792 3.370007 6.013648 7.164263 4.224395 0.000000 3.897736 6.903823 6.794054 1.763551 2.446561 1.256241 3.240071 4.282959 1.520334 2.929708 0.000000 4.065172 4.509371 5.486846 2.835451 5.725097 3.458390 6.595640 7.314534 4.665984 1.501120 3.370144 0.000000 3.693537 3.985694 6.394125 3.193860 5.489522 3.577408 6.564163 7.034617 4.413441 2.542782 3.431598 1.389528 0.000000 4.264125 3.983352 4.474392 4.074132 6.777602 4.251464 7.590345 8.155378 5.863528 2.481697 4.467533 1.391657 2.392716 0.000000 2.696179 5.901912 4.512735 3.361834 4.026525 1.378046 4.626144 5.002578 3.720122 3.211037 2.379067 3.103234 3.585798 3.459722 0.000000 3.524586 2.698896 6.452393 4.555591 6.351501 4.425513 7.508862 7.623908 5.435216 3.810503 4.539147 2.414104 1.385921 2.769338 4.279342 0.000000 4.125052 2.699873 4.543004 5.215596 7.500977 4.991186 8.427266 8.676571 6.675202 3.770724 5.371613 2.417753 2.774907 1.384594 4.175125 2.409701 0.000000 4.341073 8.395744 8.512439 4.926614 1.334390 3.090553 2.187019 1.309736 2.493189 6.151478 3.270334 6.226913 5.834153 7.158008 4.281071 6.440571 7.669180 0.000000 1.723093 4.935963 3.973253 4.470757 4.893831 2.390465 5.635121 5.515847 4.687479 4.027544 3.480171 3.386900 3.646115 3.370083 1.397951 3.869449 3.611047 4.807259 0.000000 3.979687 6.689002 3.983680 3.596311 4.831600 2.433608 5.126958 5.850634 4.500088 3.182716 3.096768 3.475886 4.374964 3.595267 1.393549 5.186444 4.544423 5.290300 2.392531 0.000000 3.744811 1.732871 5.602890 5.396779 7.296379 5.050091 8.375233 8.416325 6.475639 4.276718 5.385543 2.776710 2.390745 2.387362 4.523939 1.384296 1.385378 7.328725 3.838687 5.244186 0.000000 2.684642 4.842995 2.692181 5.464657 6.211112 3.667123 6.845963 6.709846 6.009976 4.645761 4.713034 3.923780 4.416756 3.387173 2.426479 4.440417 3.412393 6.114480 1.381966 2.776809 3.959905 0.000000 4.490434 6.640669 2.700098 4.776361 6.158964 3.693858 6.425807 6.982792 5.864673 3.939799 4.436827 4.012037 5.049408 3.624083 2.420287 5.642759 4.404877 6.499777 2.767509 1.384486 5.352093 2.412385 0.000000 3.968104 5.768452 1.730478 5.575349 6.738413 4.158028 7.173877 7.352935 6.492241 4.590074 5.083355 4.191993 5.046812 3.500790 2.782472 5.295267 3.840273 6.842562 2.382247 2.388836 4.749117 1.385248 1.384883 0.000000 5.918063 10.132293 9.110431 5.674081 2.059829 4.089799 1.306809 1.348512 3.434402 7.025061 4.190039 7.447254 7.355614 8.335014 5.130454 8.144618 9.045513 2.074033 5.929934 5.707153 8.943104 7.090030 6.895958 7.504456 0.000000 4.612776 7.482281 8.661175 3.056729 2.068585 2.902657 3.251473 3.941504 1.091213 4.494084 2.132268 4.683805 4.115532 5.936962 4.207912 5.004286 6.594898 2.711952 4.941966 5.171905 6.180372 6.296761 6.482672 6.947369 4.104873 0.000000 5.736038 8.708086 8.899884 2.671664 2.054062 3.236221 2.544082 4.187849 1.089792 4.441470 2.173698 5.156174 5.012790 6.413386 4.489003 6.157200 7.350747 3.301260 5.589584 5.033553 7.225184 6.858751 6.411663 7.194796 3.763024 1.753586 0.000000 5.954393 6.460849 6.709285 2.297608 6.153863 4.397796 6.773097 8.069062 4.903179 1.094317 3.787782 2.138924 3.044862 2.996536 4.304261 4.280451 4.246602 7.026944 5.086447 4.180209 4.754557 5.627202 4.828214 5.495222 7.867253 5.098738 4.935750 0.000000 5.185717 6.450207 5.259353 2.409731 5.659450 3.500963 6.125433 7.321824 4.694667 1.088742 3.288348 2.144657 3.397398 2.605202 3.035067 4.536994 3.975220 6.449176 3.934845 2.549251 4.752931 4.340113 3.136477 3.982682 7.085887 5.157216 4.901131 1.746783 0.000000 4.057659 4.827214 7.284109 2.802632 4.917415 3.508973 6.039683 6.605675 3.733200 2.779302 3.060853 2.151902 1.082712 3.381858 3.914576 2.128463 3.857471 5.344869 4.195048 4.780635 3.364901 5.175665 5.673239 5.824022 6.896377 3.283290 4.257365 3.185828 3.767727 0.000000 4.956721 4.829783 3.956657 4.386064 7.236744 4.657014 7.896486 8.602537 6.366557 2.669028 4.893168 2.148803 3.378554 1.082987 3.696832 3.852261 2.130164 7.698793 3.753140 3.412445 3.364593 3.516170 3.158177 3.194441 8.656740 6.595164 6.832246 3.095136 2.370059 4.285199 0.000000 3.780213 2.850407 7.363197 5.146727 6.497329 4.926386 7.742277 7.673567 5.632982 4.682206 4.995092 3.390973 2.141683 3.850761 4.989611 1.081447 3.391556 6.459561 4.527874 6.038405 2.148456 5.202445 6.577493 6.191327 8.314802 5.014496 6.381807 5.110702 5.486894 2.444401 4.933682 0.000000 4.739121 2.852647 4.104562 6.161321 8.398994 5.808774 9.272400 9.455556 7.645128 4.624311 6.295034 3.395486 3.856446 2.142719 4.829208 3.391876 1.081567 8.518601 4.129831 5.033529 2.150124 3.562668 4.595753 3.830209 9.832728 7.614060 8.331416 5.060146 4.646758 4.939018 2.450644 4.288533 0.000000 3.746925 7.648538 8.442539 5.089954 2.124725 3.191965 3.212872 2.139472 2.826942 6.152502 3.461585 5.981168 5.390270 6.882983 4.307929 5.807463 7.224474 1.078613 4.567734 5.504699 6.720267 5.889200 6.644975 6.797410 3.132524 2.664995 3.775590 7.030081 6.560470 4.917747 7.544331 5.697710 8.082015 0.000000 4.837963 7.582557 4.835654 3.268820 4.642750 2.681217 4.727556 5.834552 4.278719 3.171023 2.987285 3.898227 4.840167 4.229861 2.143987 5.843314 5.345797 5.332031 3.376604 1.082996 6.045364 3.859405 2.135663 3.368940 5.448253 5.099852 4.597594 4.049466 2.456405 5.075218 3.968077 6.677458 5.888386 5.721686 0.000000 2.827000 4.391062 2.843930 6.370170 6.974672 4.530427 7.683067 7.305912 6.813501 5.493000 5.591277 4.562105 4.874746 3.878640 3.403288 4.585833 3.502953 6.722050 2.140986 3.857869 3.898446 1.081077 3.394339 2.150951 7.830491 6.984581 7.721093 6.427480 5.271185 5.694111 4.097665 5.244499 3.451269 6.365513 4.940470 0.000000 5.571576 7.491243 2.857144 5.301814 6.889934 4.569139 7.004082 7.741989 6.585532 4.413864 5.176038 4.706955 5.875276 4.253945 3.395924 6.534835 5.116175 7.333765 3.848770 2.139685 6.194156 3.394412 1.081361 2.150592 7.510018 7.283044 7.006038 5.154858 3.442611 6.490586 3.554371 7.512062 5.196865 7.572185 2.454857 4.291527 0.000000 6.810785 11.097801 9.629546 6.523011 3.100290 4.985091 2.087680 2.139373 4.420568 7.858806 5.116655 8.359868 8.354924 9.196700 5.906473 9.160699 9.940165 3.115238 6.720345 6.321715 9.908512 7.787578 7.434669 8.096692 1.079026 5.142822 4.616683 8.690755 7.821368 7.923705 9.438286 9.363229 10.684109 4.145056 5.987265 8.536248 7.949573 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2350279 0.1221480 0.1097626 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 4.597611 0.000000 5.418765 7.810469 0.000000 5.197964 7.135300 7.163910 0.000000 4.901990 8.308024 8.514474 4.004011 0.000000 2.985453 6.559830 5.945452 2.809754 2.734455 0.000000 5.700709 9.456414 8.625175 4.602126 1.359248 3.339316 0.000000 5.281737 9.117438 9.155348 6.072105 2.187656 4.089156 2.258195 0.000000 4.855551 7.668473 8.284564 2.710591 1.446492 2.403105 2.442373 3.596214 0.000000 4.828960 6.059830 6.075874 1.843798 5.396451 3.358077 6.057190 7.247381 4.219171 0.000000 3.995881 6.899080 6.852042 1.796750 2.473227 1.264492 3.198480 4.370676 1.527157 2.936442 0.000000 3.970423 4.551380 6.030641 2.864059 5.630911 3.478590 6.516041 7.258328 4.554222 1.509569 3.347764 0.000000 4.110818 4.024210 7.225360 3.267320 5.482430 3.855752 6.576983 7.074904 4.376828 2.551807 3.562907 1.397801 0.000000 3.719560 4.021652 5.074473 4.067586 6.525581 4.065695 7.343680 7.902187 5.634281 2.499912 4.313182 1.397627 2.405044 0.000000 2.736659 6.364124 4.557843 3.360403 4.062151 1.390788 4.457462 5.155519 3.749476 3.226137 2.393416 3.308712 4.093237 3.449872 0.000000 4.026851 2.731472 7.581808 4.619396 6.253481 4.688317 7.434832 7.552141 5.330186 3.827918 4.631531 2.427972 1.392436 2.785651 4.844243 0.000000 3.627384 2.730109 5.552687 5.222138 7.195225 4.866720 8.128770 8.341192 6.413313 3.794345 5.237630 2.429890 2.789517 1.392104 4.312748 2.424993 0.000000 4.615182 8.090928 8.827295 5.048068 1.344633 3.288139 2.210715 1.324342 2.518705 6.216852 3.386260 6.157702 5.855525 6.909141 4.524301 6.352677 7.345587 0.000000 1.754288 5.550402 4.011299 4.502788 4.949185 2.419115 5.459716 5.655481 4.768427 3.983602 3.527992 3.560728 4.262750 3.221333 1.404960 4.626124 3.683823 5.074521 0.000000 4.025609 7.375482 4.020564 3.541187 4.854555 2.444405 4.943403 6.040424 4.482782 3.308733 3.083309 3.859718 4.923635 3.926990 1.402428 5.831535 5.013627 5.538335 2.402591 0.000000 3.775583 1.767272 6.826274 5.426208 7.055510 5.120256 8.152329 8.162396 6.262684 4.292674 5.351681 2.784250 2.397129 2.393929 4.920462 1.390618 1.389320 7.073995 4.354007 5.850937 0.000000 2.707947 5.878942 2.723397 5.491033 6.263059 3.699951 6.642396 6.861648 6.085642 4.648090 4.761674 4.248020 5.154853 3.493425 2.441306 5.415805 3.856247 6.395378 1.388838 2.789964 4.830189 0.000000 4.534879 7.645421 2.732053 4.729270 6.183797 3.713270 6.214908 7.178833 5.860797 4.084210 4.437998 4.509648 5.723798 4.164924 2.434865 6.490346 5.157942 6.768239 2.780724 1.389168 6.230457 2.426089 0.000000 3.998499 6.950221 1.763575 5.564637 6.772102 4.182017 6.949096 7.526506 6.526284 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3.409616 2.154562 3.868530 5.668221 1.082895 3.404915 6.452809 5.462647 6.738355 2.153618 6.335502 7.478387 7.280567 8.330916 4.846446 6.310598 5.045403 5.535883 2.465469 4.952563 0.000000 3.974258 2.870705 5.164937 6.155293 8.016311 5.586792 8.887003 9.008417 7.332383 4.654177 6.105567 3.410957 3.872126 2.154606 4.840587 3.405479 1.082682 8.101048 3.986515 5.441839 2.153183 3.800477 5.324652 4.541182 9.404945 7.183320 8.121049 5.179795 4.653997 4.955949 2.468107 4.298142 0.000000 4.281086 7.338729 9.002159 5.225310 2.131646 3.530506 3.237183 2.154473 2.848228 6.222301 3.637085 5.922551 5.418635 6.650169 4.734458 5.721697 6.911098 1.078926 5.075757 5.914130 6.467255 6.422200 7.106318 7.307568 3.159952 2.606666 3.746566 7.078506 6.678380 5.134275 7.263453 5.694097 7.677708 0.000000 4.881579 8.150347 4.876104 3.156517 4.648274 2.675215 4.569500 6.034586 4.206368 3.333736 2.931704 4.240758 5.258256 4.580747 2.145993 6.335655 5.782879 5.549403 3.384254 1.083474 6.541288 3.873312 2.144191 3.378998 5.447737 5.046166 4.444134 4.135223 2.667743 5.450514 4.205865 7.195172 6.310730 6.054443 0.000000 2.838698 5.563758 2.869668 6.411617 7.033401 4.566039 7.479803 7.442493 6.910233 5.464199 5.650678 4.835082 5.618810 3.882805 3.418279 5.621777 3.873168 7.003004 2.148559 3.871493 4.816440 1.081563 3.408335 2.157397 7.686053 7.179899 7.776512 6.399683 4.977153 6.498718 3.563404 6.493849 3.560817 6.916312 4.954860 0.000000 5.617299 8.572329 2.877198 5.236846 6.910876 4.589804 6.797499 7.954333 6.562910 4.610542 5.169729 5.251724 6.535535 4.931140 3.413887 7.380107 5.994767 7.600847 3.863141 2.149477 7.128672 3.406368 1.082463 2.154831 7.449710 7.305531 6.896827 5.278769 3.576874 7.048769 4.090082 8.388194 6.120141 8.018540 2.473521 4.302969 0.000000 6.646469 10.803638 9.373626 6.619853 3.133482 4.885908 2.101391 2.154587 4.466293 7.933874 5.108995 8.299279 8.392572 8.939944 5.753773 9.097329 9.611352 3.143288 6.505105 6.189772 9.668927 7.530557 7.248888 7.848782 1.079386 5.195136 4.697781 8.799532 7.936680 8.132414 9.101374 9.381030 10.241069 4.173376 5.930883 8.250619 7.786435 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1851971 0.1319787 0.1045048 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= 670 670 670 670 670 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 2693.9180764388 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 -0.0457014176 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 2864.0537216373 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 -0.0622078203 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 3027.6643296904 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 -0.0616936179 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 2835.9763596005 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 -0.0565436983 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 2814.0783809071 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 -0.0555460123 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 2790.4845716930 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 -0.0555601972 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 2767.4193831527 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 -0.0522388755 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 2785.2518161321 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 -0.0537079856 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 2786.3310180805 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 -0.0538450883 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 2785.9411480564 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 -0.0538911430 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 2787.0812129543 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 -0.0539674509 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 2784.9918683347 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 -0.0536337635 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 2783.2030919180 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 -0.0535314668 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 2779.4482975295 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 -0.0532702826 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 2776.5588289824 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 -0.0530973051 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 2776.9411070977 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 -0.0531106636 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 2776.9766429655 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 -0.0531127001 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 2775.5952067060 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 -0.0530285784 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 2775.4059175606 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 -0.0530132251 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 2775.3362761515 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 -0.0530020535 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 2775.4017760775 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 -0.0530054708 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 2775.4808098995 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 -0.0530121401 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 2775.5457424396 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 -0.0530170191 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= 1.36D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.82D-07 NBFU= 657 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= 671 669 669 669 671 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.20885056780 -2653.41151368843 -0.202663120636 -2653.74126893236 -0.329755243926 -2653.77784680164 -0.036577869283 -2653.80161989206 -0.023773090415 -2653.80229182503 -0.000671932975 -2653.80241436469 -0.000122539663 -2653.80242264225 -0.000008277554 -2653.80242343670 -0.000000794451 -2653.80242363195 -0.000000195248 -2653.80242364200 -0.000000010053 -2653.80242364355 -0.000000001551 -2653.80242364359 -0.000000000043 -2653.80242364329 0.000000000300 -2653.80242364336 -0.000000000065 -2653.80242364346 -0.000000000100 -2653.80242364 16 2.647035685881e+03 -1.192809373609e+04 3.793800617844e+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. 6.11485276e-01 -1.06217887e+00 2.43672738e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 0.001010942 -0.002506714 -0.015260855 0.004131822 0.008095255 -0.011763069 0.002009195 0.014388406 0.003296943 0.003256908 -0.009668706 0.007680822 0.011140536 -0.001699006 -0.003981484 -0.006077174 0.002947772 -0.004683421 -0.002426411 -0.006194700 0.017348711 -0.012187070 0.003163209 -0.009137240 0.006389498 -0.005362078 0.000764649 0.002589282 0.004020370 0.004367119 0.001333731 -0.005495257 0.000950326 0.000785967 -0.000058259 0.001621040 0.000212929 -0.004507538 -0.001421686 0.000697115 0.002615958 0.004394676 -0.000335093 0.000701054 0.001479910 0.001069811 -0.003483638 -0.003906365 0.000953223 0.004797835 0.001841368 0.010412684 0.002889221 -0.012590299 -0.001018406 0.003717138 0.006038090 -0.001998697 -0.001198765 0.005475514 -0.002069281 -0.004019744 0.005784525 0.000090897 0.003838276 -0.003998480 -0.000727251 -0.000463693 0.004956988 -0.000943275 -0.007111867 -0.001934459 -0.017890727 0.000056797 0.004076075 0.000287709 0.000469009 -0.001627912 -0.000624665 -0.000253298 0.000793907 0.000887527 -0.001032878 0.000079974 -0.000538773 0.000354746 -0.000283142 -0.000543335 -0.000541980 -0.000012784 -0.000693040 0.000146819 0.000735412 0.000212902 0.000259240 -0.001306993 0.000165461 0.001097222 -0.000452369 0.000526211 -0.000096803 0.000421200 0.000229769 -0.001042105 -0.000365720 0.000172751 0.000354368 -0.000446010 0.000060278 0.000953442 0.000739890 -0.000553952 -0.000129109 0.000325150 0.017890727 0.004937234 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80762524479 -2653.80763675133 -0.000011506542 -2653.80763681763 -0.000000066292 -2653.80763689349 -0.000000075866 -2653.80763690642 -0.000000012933 -2653.80763690766 -0.000000001239 -2653.80763690796 -0.000000000300 -2653.80763690820 -0.000000000237 -2653.80763690837 -0.000000000166 -2653.80763690848 -0.000000000113 -2653.80763691 10 2.646233280491e+03 -1.181160865908e+04 3.736082982368e+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) PT296717.200S Fri Jul 23 06:32:01 2021 5.79568103e-01 -6.26155198e-01 2.63790763e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8076369 4.076E-9 1.371E-5 -11.367876,6.4409113,4.9269647,-10.5244104,-0.3750332,2.6760859 C01[X(C17H13Cl3N4S1)] 2.0632974 -0.8804132 1.6291724 -0.000002934 -0.000007076 -0.000018000 0.000005301 0.000007339 -0.000010168 0.000005344 0.000011057 0.000012639 -0.000023830 0.000003897 -0.000027275 -0.000001590 0.000001713 -0.000013250 0.000004757 0.000006476 -0.000006482 -0.000014963 0.000008371 0.000000981 0.000014950 0.000017256 0.000004707 0.000005325 -0.000025739 -0.000005754 0.000009151 -0.000002462 -0.000007753 0.000021840 0.000010225 0.000047153 -0.000001980 0.000008501 -0.000002763 0.000003176 -0.000000740 -0.000017364 -0.000000253 -0.000022021 0.000013556 0.000008133 -0.000004236 -0.000048857 -0.000001188 -0.000014530 0.000005161 0.000014779 0.000003012 -0.000020191 -0.000016776 -0.000001540 -0.000005258 -0.000006720 0.000025528 0.000057295 0.000002294 0.000002203 0.000019300 -0.000009438 0.000009792 0.000034370 0.000002867 -0.000013627 -0.000016587 0.000001371 0.000011442 0.000008271 0.000002618 -0.000040144 0.000012471 0.000004330 -0.000003842 -0.000004007 -0.000011685 0.000011723 -0.000010339 -0.000010206 0.000008298 -0.000010929 -0.000001413 -0.000009340 -0.000004709 -0.000003767 -0.000005790 0.000001961 -0.000007250 -0.000003071 -0.000000557 -0.000002142 -0.000002759 0.000003691 -0.000002195 0.000004929 -0.000003830 0.000001639 -0.000000190 0.000003247 -0.000002233 0.000005392 -0.000003611 0.000004315 -0.000006229 -0.000003522 0.000005334 0.000005700 0.000014769 0.000004861 -0.000005203 0.000003095 -0.000001821 0.000005686 -0.000001461 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-CIBELES2-332 PAULAPLA Optimization imibenconazole_cis CONF49 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 CONF49 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/CONF49/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 1.7543 1.7673 1.7636 1.8438 1.7968 1.3592 1.4465 1.3446 1.2645 1.3908 1.3208 1.3243 1.362 1.5272 1.0924 1.0915 1.5096 1.0949 1.0883 1.3978 1.3976 1.3924 1.0839 1.3921 1.0842 1.405 1.4024 1.3906 1.0829 1.3893 1.0827 1.0789 1.3888 1.3892 1.0835 1.39 1.0816 1.3909 1.0825 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 107.5218 121.0003 109.691 128.9136 128.6177 102.6343 102.9284 112.5223 108.5736 108.3657 108.596 110.8751 107.7752 116.9679 100.9946 109.546 110.3006 110.8816 107.3813 132.4592 109.0013 118.5152 122.6867 118.5613 118.7117 120.956 120.1712 118.8715 121.1529 119.8378 119.0007 119.8294 122.1184 117.6987 118.9325 120.5001 120.566 118.787 120.5494 120.653 110.0996 122.8005 127.0997 119.6404 118.5195 121.8127 121.4328 118.8112 119.7525 119.2793 119.2581 121.4585 118.5686 120.3428 121.0869 118.9756 120.331 120.6935 118.9695 119.5486 121.4819 114.6332 121.8858 123.4799 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -50.0727 -169.7694 77.1578 -25.5334 152.5925 174.4325 1.0335 -79.8646 159.9015 43.1002 92.1397 -28.0942 -144.8955 -1.2405 178.9381 -173.9653 6.2134 -9.9454 172.0713 134.8132 -52.1735 -0.5183 179.124 0.8526 -179.3356 -0.1923 -179.8282 159.4821 -22.0913 -80.2969 98.1296 37.935 -143.6385 -38.5762 143.7658 76.0302 -101.6279 -165.1518 17.1902 -177.9195 2.5013 -0.2648 -179.8441 177.8793 -3.2014 0.1267 179.046 0.0628 -179.5114 179.6474 0.0732 0.2094 179.0371 -178.7187 0.1089 -6.5844 175.3486 -179.9025 2.0304 -174.619 4.6993 -1.4638 177.8545 -178.9658 0.287 0.6081 179.8609 178.8321 -0.4209 0.0057 -179.2473 -179.236 0.3003 -1.148 178.3882 0.0469 -179.9549 -179.2651 0.7331 179.5607 -0.3561 0.028 -179.8887 -179.0194 0.8969 0.9824 -179.1013 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00152 0.00214 0.00380 0.00723 0.00836 0.01145 0.01558 0.01702 0.01721 0.01736 0.01766 0.01899 0.02016 0.02193 0.02251 0.02314 0.02443 0.02535 0.02616 0.02663 0.02705 0.02855 0.02931 0.02965 0.02983 0.03195 0.03676 0.04113 0.04782 0.05067 0.05305 0.05793 0.06712 0.07294 0.08978 0.09214 0.10181 0.10843 0.11274 0.11284 0.11568 0.11667 0.11669 0.11915 0.12182 0.12512 0.12688 0.13003 0.13474 0.15209 0.15364 0.15596 0.15883 0.16967 0.17868 0.17939 0.18523 0.19142 0.19187 0.19532 0.20255 0.20898 0.21838 0.22063 0.23082 0.23795 0.24975 0.24992 0.25151 0.25464 0.25764 0.27168 0.29260 0.31614 0.31880 0.32586 0.33209 0.33795 0.33843 0.34775 0.35282 0.35555 0.35749 0.35995 0.36118 0.36148 0.36165 0.36372 0.36910 0.37202 0.37626 0.37896 0.40280 0.41312 0.41780 0.42443 0.44232 0.45035 0.46045 0.46376 0.46483 0.47166 0.49613 0.50574 0.50861 0.55306 0.71790 1.41065 Angle between quadratic step and forces= 75.13 degrees. 1 2 0.00066775 0.00000020 0.00000014 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 3.31512 3.33966 3.33267 3.48427 3.39537 2.56861 2.73347 2.54099 2.38954 2.62821 2.49601 2.50264 2.57388 2.88591 2.06427 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0.00003 0.00004 0.00007 0.00004 0.00002 -0.00000 -0.00008 -0.00008 -0.00008 -0.00007 0.00008 0.00008 0.00009 0.00009 -0.00005 -0.00006 -0.00006 -0.00008 -0.00005 -0.00003 -0.00003 -0.00000 0.00006 0.00003 0.00008 0.00004 -0.00001 0.00003 -0.00003 0.00001 0.00014 0.00009 0.00009 -0.00001 -0.00029 0.00001 -0.00001 -0.00001 0.00004 -0.00005 -0.00002 -0.00003 -0.00000 0.00010 -0.00002 -0.00003 -0.00003 -0.00001 0.00001 0.00003 -0.00004 -0.00004 0.00001 0.00005 0.00001 -0.00004 0.00007 0.00004 -0.00000 -0.00006 -0.00000 0.00000 -0.00006 -0.00000 -0.00000 0.00002 -0.00001 -0.00004 -0.00001 -0.00000 0.00003 -0.00001 0.00001 -0.00000 -0.00003 -0.00002 0.00001 -0.00005 -0.00009 0.00002 -0.00005 0.00003 0.00014 0.00002 -0.00003 -0.00004 -0.00001 0.00004 0.00003 0.00009 0.00000 -0.00010 -0.00005 0.00000 0.00004 -0.00002 -0.00004 0.00007 -0.00001 0.00000 0.00000 0.00009 -0.00005 -0.00005 -0.00002 0.00005 -0.00003 -0.00004 0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00009 0.00003 0.00006 0.00003 -0.00005 0.00003 -0.00005 -0.00001 0.00006 -0.00005 0.00010 -0.00006 -0.00005 0.00003 0.00002 -0.00005 -0.00001 0.00006 0.00001 -0.00001 0.00000 0.00010 0.00013 0.00013 0.00044 0.00016 -0.00005 -0.00000 0.00091 0.00106 0.00093 0.00086 0.00101 0.00088 0.00005 0.00004 0.00009 0.00009 -0.00057 -0.00026 0.00078 0.00072 -0.00004 0.00002 -0.00007 -0.00006 0.00007 0.00001 -0.00044 -0.00068 -0.00062 -0.00085 -0.00045 -0.00069 -0.00031 -0.00019 -0.00035 -0.00023 -0.00030 -0.00018 0.00025 0.00025 0.00013 0.00013 -0.00024 -0.00027 -0.00013 -0.00016 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00002 0.00005 0.00004 -0.00003 -0.00002 0.00003 0.00004 0.00007 0.00004 0.00002 -0.00000 -0.00008 -0.00008 -0.00008 -0.00007 0.00008 0.00008 0.00009 0.00009 -0.00005 -0.00006 -0.00006 -0.00008 -0.00005 -0.00003 -0.00003 -0.00000 0.00006 0.00003 0.00008 0.00004 -0.00001 0.00003 -0.00003 0.00001 3.31526 3.33975 3.33276 3.48427 3.39508 2.56862 2.73347 2.54098 2.38958 2.62816 2.49599 2.50261 2.57388 2.88601 2.06425 2.06260 2.85265 2.06899 2.05663 2.64149 2.64109 2.63128 2.04832 2.63075 2.04886 2.65495 2.65027 2.62793 2.04637 2.62538 2.04597 2.03888 2.62446 2.62514 2.04747 2.62673 2.04385 2.62834 2.04555 2.03974 1.87664 2.11185 1.91447 2.24996 2.24477 1.79129 1.79645 1.96384 1.89488 1.89135 1.89531 1.93517 1.88117 2.04149 1.76266 1.91190 1.92510 1.93528 1.87419 2.31194 1.90243 2.06838 2.14124 2.06929 2.07195 2.11106 2.09734 2.07477 2.11451 2.09157 2.07696 2.09151 2.13131 2.05418 2.07574 2.10317 2.10425 2.07318 2.10401 2.10582 1.92160 2.14326 2.21833 2.08803 2.06858 2.12609 2.11943 2.07359 2.09010 2.08176 2.08144 2.11991 2.06936 2.10048 2.11331 2.07646 2.10020 2.10652 2.07636 2.08650 2.12032 2.00073 2.12730 2.15513 -0.87383 -2.96290 1.34679 -0.44520 2.66340 3.04438 0.01804 -1.39299 2.79187 0.75317 1.60900 -0.48933 -2.52802 -0.02160 3.12310 -3.03617 0.10853 -0.17415 3.00295 2.35372 -0.90987 -0.00909 3.12632 0.01481 -3.13006 -0.00329 -3.13858 2.78305 -0.38624 -1.40206 1.71184 0.66164 -2.50765 -0.67359 2.50899 1.32663 -1.77397 -2.88274 0.29985 -3.10503 0.04390 -0.00449 -3.13874 3.10434 -0.05615 0.00208 3.12478 0.00107 -3.13310 3.13541 0.00125 0.00368 3.12480 -3.11918 0.00195 -0.11495 3.06039 -3.13986 0.03548 -3.04761 0.08206 -0.02553 3.10414 -3.12362 0.00493 0.01054 3.13909 3.12129 -0.00727 0.00019 -3.12837 -3.12831 0.00518 -0.02010 3.11338 0.00077 -3.14084 -3.12879 0.01279 3.13399 -0.00619 0.00057 -3.13961 -3.12449 0.01568 0.01712 -3.12590 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.003036 0.000668 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.385096e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2775.5457424396 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 -0.0530170191 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.597611 0.000000 5.418765 7.810469 0.000000 5.197964 7.135300 7.163910 0.000000 4.901990 8.308024 8.514474 4.004011 0.000000 2.985453 6.559830 5.945452 2.809754 2.734455 0.000000 5.700709 9.456414 8.625175 4.602126 1.359248 3.339316 0.000000 5.281737 9.117438 9.155348 6.072105 2.187656 4.089156 2.258195 0.000000 4.855551 7.668473 8.284564 2.710591 1.446492 2.403105 2.442373 3.596214 0.000000 4.828960 6.059830 6.075874 1.843798 5.396451 3.358077 6.057190 7.247381 4.219171 0.000000 3.995881 6.899080 6.852042 1.796750 2.473227 1.264492 3.198480 4.370676 1.527157 2.936442 0.000000 3.970423 4.551380 6.030641 2.864059 5.630911 3.478590 6.516041 7.258328 4.554222 1.509569 3.347764 0.000000 4.110818 4.024210 7.225360 3.267320 5.482430 3.855752 6.576983 7.074904 4.376828 2.551807 3.562907 1.397801 0.000000 3.719560 4.021652 5.074473 4.067586 6.525581 4.065695 7.343680 7.902187 5.634281 2.499912 4.313182 1.397627 2.405044 0.000000 2.736659 6.364124 4.557843 3.360403 4.062151 1.390788 4.457462 5.155519 3.749476 3.226137 2.393416 3.308712 4.093237 3.449872 0.000000 4.026851 2.731472 7.581808 4.619396 6.253481 4.688317 7.434832 7.552141 5.330186 3.827918 4.631531 2.427972 1.392436 2.785651 4.844243 0.000000 3.627384 2.730109 5.552687 5.222138 7.195225 4.866720 8.128770 8.341192 6.413313 3.794345 5.237630 2.429890 2.789517 1.392104 4.312748 2.424993 0.000000 4.615182 8.090928 8.827295 5.048068 1.344633 3.288139 2.210715 1.324342 2.518705 6.216852 3.386260 6.157702 5.855525 6.909141 4.524301 6.352677 7.345587 0.000000 1.754288 5.550402 4.011299 4.502788 4.949185 2.419115 5.459716 5.655481 4.768427 3.983602 3.527992 3.560728 4.262750 3.221333 1.404960 4.626124 3.683823 5.074521 0.000000 4.025609 7.375482 4.020564 3.541187 4.854555 2.444405 4.943403 6.040424 4.482782 3.308733 3.083309 3.859718 4.923635 3.926990 1.402428 5.831535 5.013627 5.538335 2.402591 0.000000 3.775583 1.767272 6.826274 5.426208 7.055510 5.120256 8.152329 8.162396 6.262684 4.292674 5.351681 2.784250 2.397129 2.393929 4.920462 1.390618 1.389320 7.073995 4.354007 5.850937 0.000000 2.707947 5.878942 2.723397 5.491033 6.263059 3.699951 6.642396 6.861648 6.085642 4.648090 4.761674 4.248020 5.154853 3.493425 2.441306 5.415805 3.856247 6.395378 1.388838 2.789964 4.830189 0.000000 4.534879 7.645421 2.732053 4.729270 6.183797 3.713270 6.214908 7.178833 5.860797 4.084210 4.437998 4.509648 5.723798 4.164924 2.434865 6.490346 5.157942 6.768239 2.780724 1.389168 6.230457 2.426089 0.000000 3.998499 6.950221 1.763575 5.564637 6.772102 4.182017 6.949096 7.526506 6.526284 4.671757 5.107756 4.659922 5.803964 3.946661 2.794398 6.287701 4.615171 7.121208 2.388999 2.395069 5.757669 1.389997 1.390880 0.000000 5.852868 9.846186 9.001268 5.778020 2.092254 4.044685 1.320831 1.362040 3.479452 7.098061 4.205941 7.385629 7.391620 8.082869 5.061350 8.079556 8.724152 2.101470 5.823392 5.659233 8.706288 6.963040 6.817816 7.385537 0.000000 4.865958 7.130727 8.807999 3.069073 2.071762 2.962779 3.304259 3.946828 1.092366 4.401104 2.142297 4.461492 3.952462 5.600482 4.288292 4.762286 6.211164 2.687019 5.101991 5.194921 5.832280 6.458435 6.532566 7.055333 4.148966 0.000000 5.886115 8.534410 8.895756 2.729225 2.068484 3.232462 2.621163 4.215578 1.091496 4.492157 2.170600 5.098964 4.975765 6.276728 4.474153 6.056724 7.174176 3.299160 5.632741 4.947664 7.059484 6.886967 6.332271 7.164907 3.830453 1.764260 0.000000 5.857610 6.509447 6.798028 2.316965 6.199271 4.390832 6.850247 8.157451 4.911860 1.094866 3.800233 2.150437 2.974478 3.100146 4.305499 4.240268 4.330349 7.088451 5.049220 4.245689 4.770708 5.620653 4.910961 5.540651 7.965597 5.020030 5.004558 0.000000 4.867930 6.506862 5.170760 2.434485 5.726859 3.424666 6.198933 7.454416 4.714822 1.088317 3.280639 2.152767 3.430100 2.595897 2.904203 4.574591 3.983466 6.561070 3.674001 2.591972 4.773539 4.092243 3.151843 3.847469 7.198926 5.086331 4.991557 1.759283 0.000000 4.746379 4.869402 8.050754 2.914787 5.082219 3.958981 6.214920 6.829777 3.852198 2.778290 3.347792 2.156774 1.083922 3.392773 4.504210 2.138054 3.873368 5.551447 4.917863 5.309016 3.375385 5.946610 6.281880 6.540797 7.106789 3.301074 4.315133 3.046823 3.803096 0.000000 4.119213 4.869165 4.182009 4.348967 6.931200 4.304774 7.582689 8.280689 6.099217 2.687301 4.653957 2.153308 3.390828 1.084205 3.393884 3.869723 2.139382 7.393911 3.189526 3.510947 3.373709 3.100982 3.439963 3.217355 8.330310 6.237832 6.681350 3.261887 2.333808 4.294796 0.000000 4.613581 2.871000 8.600717 5.235438 6.474611 5.316786 7.743603 7.685675 5.594478 4.704020 5.171276 3.409616 2.154562 3.868530 5.668221 1.082895 3.404915 6.452809 5.462647 6.738355 2.153618 6.335502 7.478387 7.280567 8.330916 4.846446 6.310598 5.045403 5.535883 2.465469 4.952563 0.000000 3.974258 2.870705 5.164937 6.155293 8.016311 5.586792 8.887003 9.008417 7.332383 4.654177 6.105567 3.410957 3.872126 2.154606 4.840587 3.405479 1.082682 8.101048 3.986515 5.441839 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6.498718 3.563404 6.493849 3.560817 6.916312 4.954860 0.000000 5.617299 8.572329 2.877198 5.236846 6.910876 4.589804 6.797499 7.954333 6.562910 4.610542 5.169729 5.251724 6.535535 4.931140 3.413887 7.380107 5.994767 7.600847 3.863141 2.149477 7.128672 3.406368 1.082463 2.154831 7.449710 7.305531 6.896827 5.278769 3.576874 7.048769 4.090082 8.388194 6.120141 8.018540 2.473521 4.302969 0.000000 6.646469 10.803638 9.373626 6.619853 3.133482 4.885908 2.101391 2.154587 4.466293 7.933874 5.108995 8.299279 8.392572 8.939944 5.753773 9.097329 9.611352 3.143288 6.505105 6.189772 9.668927 7.530557 7.248888 7.848782 1.079386 5.195136 4.697781 8.799532 7.936680 8.132414 9.101374 9.381030 10.241069 4.173376 5.930883 8.250619 7.786435 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1851971 0.1319787 0.1045048 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= 1.36D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.82D-07 NBFU= 657 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= 671 669 669 671 671 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80763690810 -2653.80763690807 0.000000000035 -2653.80763691 2 2.646233280670e+03 -1.181160866111e+04 3.736082984217e+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. 11696 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= 780000000 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= 5.80D-14 1.00D-09 XBig12= 3.20D+02 5.72D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 7.94D+01 9.98D-01. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 7.08D-01 5.94D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 3.82D-03 4.47D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 1.22D-05 1.96D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 2.41D-08 1.34D-05. 64 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 4.07D-11 3.41D-07. 4 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 6.03D-14 1.99D-08. 1 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 7.72D-17 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 753 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.297 35.619 395.599 -49.064 26.528 368.630 434.914 45.992 458.052 -64.436 39.301 454.192 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT128710.600S Fri Jul 23 08:46:19 2021 5.79568014e-01 -6.26155279e-01 2.63790762e+00 3.87297125e+02 3.56186274e+01 3.95599092e+02 -4.90637102e+01 2.65278439e+01 3.68630208e+02 -2.5485 -0.0015 0.0010 0.0017 7.6570 8.8924 14.1728 21.1045 29.1158 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 14.1395 20.9466 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-0.000000189 0.000003247 -0.000002233 0.000005392 -0.000003611 0.000004314 -0.000006230 -0.000003522 0.000005334 0.000005699 0.000014771 0.000004861 -0.000005203 0.000003094 -0.000001821 0.000005686 -0.000001461 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 23-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 CONF49 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 2775.5457424396 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 -0.0530170191 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.597611 0.000000 5.418765 7.810469 0.000000 5.197964 7.135300 7.163910 0.000000 4.901990 8.308024 8.514474 4.004011 0.000000 2.985453 6.559830 5.945452 2.809754 2.734455 0.000000 5.700709 9.456414 8.625175 4.602126 1.359248 3.339316 0.000000 5.281737 9.117438 9.155348 6.072105 2.187656 4.089156 2.258195 0.000000 4.855551 7.668473 8.284564 2.710591 1.446492 2.403105 2.442373 3.596214 0.000000 4.828960 6.059830 6.075874 1.843798 5.396451 3.358077 6.057190 7.247381 4.219171 0.000000 3.995881 6.899080 6.852042 1.796750 2.473227 1.264492 3.198480 4.370676 1.527157 2.936442 0.000000 3.970423 4.551380 6.030641 2.864059 5.630911 3.478590 6.516041 7.258328 4.554222 1.509569 3.347764 0.000000 4.110818 4.024210 7.225360 3.267320 5.482430 3.855752 6.576983 7.074904 4.376828 2.551807 3.562907 1.397801 0.000000 3.719560 4.021652 5.074473 4.067586 6.525581 4.065695 7.343680 7.902187 5.634281 2.499912 4.313182 1.397627 2.405044 0.000000 2.736659 6.364124 4.557843 3.360403 4.062151 1.390788 4.457462 5.155519 3.749476 3.226137 2.393416 3.308712 4.093237 3.449872 0.000000 4.026851 2.731472 7.581808 4.619396 6.253481 4.688317 7.434832 7.552141 5.330186 3.827918 4.631531 2.427972 1.392436 2.785651 4.844243 0.000000 3.627384 2.730109 5.552687 5.222138 7.195225 4.866720 8.128770 8.341192 6.413313 3.794345 5.237630 2.429890 2.789517 1.392104 4.312748 2.424993 0.000000 4.615182 8.090928 8.827295 5.048068 1.344633 3.288139 2.210715 1.324342 2.518705 6.216852 3.386260 6.157702 5.855525 6.909141 4.524301 6.352677 7.345587 0.000000 1.754288 5.550402 4.011299 4.502788 4.949185 2.419115 5.459716 5.655481 4.768427 3.983602 3.527992 3.560728 4.262750 3.221333 1.404960 4.626124 3.683823 5.074521 0.000000 4.025609 7.375482 4.020564 3.541187 4.854555 2.444405 4.943403 6.040424 4.482782 3.308733 3.083309 3.859718 4.923635 3.926990 1.402428 5.831535 5.013627 5.538335 2.402591 0.000000 3.775583 1.767272 6.826274 5.426208 7.055510 5.120256 8.152329 8.162396 6.262684 4.292674 5.351681 2.784250 2.397129 2.393929 4.920462 1.390618 1.389320 7.073995 4.354007 5.850937 0.000000 2.707947 5.878942 2.723397 5.491033 6.263059 3.699951 6.642396 6.861648 6.085642 4.648090 4.761674 4.248020 5.154853 3.493425 2.441306 5.415805 3.856247 6.395378 1.388838 2.789964 4.830189 0.000000 4.534879 7.645421 2.732053 4.729270 6.183797 3.713270 6.214908 7.178833 5.860797 4.084210 4.437998 4.509648 5.723798 4.164924 2.434865 6.490346 5.157942 6.768239 2.780724 1.389168 6.230457 2.426089 0.000000 3.998499 6.950221 1.763575 5.564637 6.772102 4.182017 6.949096 7.526506 6.526284 4.671757 5.107756 4.659922 5.803964 3.946661 2.794398 6.287701 4.615171 7.121208 2.388999 2.395069 5.757669 1.389997 1.390880 0.000000 5.852868 9.846186 9.001268 5.778020 2.092254 4.044685 1.320831 1.362040 3.479452 7.098061 4.205941 7.385629 7.391620 8.082869 5.061350 8.079556 8.724152 2.101470 5.823392 5.659233 8.706288 6.963040 6.817816 7.385537 0.000000 4.865958 7.130727 8.807999 3.069073 2.071762 2.962779 3.304259 3.946828 1.092366 4.401104 2.142297 4.461492 3.952462 5.600482 4.288292 4.762286 6.211164 2.687019 5.101991 5.194921 5.832280 6.458435 6.532566 7.055333 4.148966 0.000000 5.886115 8.534410 8.895756 2.729225 2.068484 3.232462 2.621163 4.215578 1.091496 4.492157 2.170600 5.098964 4.975765 6.276728 4.474153 6.056724 7.174176 3.299160 5.632741 4.947664 7.059484 6.886967 6.332271 7.164907 3.830453 1.764260 0.000000 5.857610 6.509447 6.798028 2.316965 6.199271 4.390832 6.850247 8.157451 4.911860 1.094866 3.800233 2.150437 2.974478 3.100146 4.305499 4.240268 4.330349 7.088451 5.049220 4.245689 4.770708 5.620653 4.910961 5.540651 7.965597 5.020030 5.004558 0.000000 4.867930 6.506862 5.170760 2.434485 5.726859 3.424666 6.198933 7.454416 4.714822 1.088317 3.280639 2.152767 3.430100 2.595897 2.904203 4.574591 3.983466 6.561070 3.674001 2.591972 4.773539 4.092243 3.151843 3.847469 7.198926 5.086331 4.991557 1.759283 0.000000 4.746379 4.869402 8.050754 2.914787 5.082219 3.958981 6.214920 6.829777 3.852198 2.778290 3.347792 2.156774 1.083922 3.392773 4.504210 2.138054 3.873368 5.551447 4.917863 5.309016 3.375385 5.946610 6.281880 6.540797 7.106789 3.301074 4.315133 3.046823 3.803096 0.000000 4.119213 4.869165 4.182009 4.348967 6.931200 4.304774 7.582689 8.280689 6.099217 2.687301 4.653957 2.153308 3.390828 1.084205 3.393884 3.869723 2.139382 7.393911 3.189526 3.510947 3.373709 3.100982 3.439963 3.217355 8.330310 6.237832 6.681350 3.261887 2.333808 4.294796 0.000000 4.613581 2.871000 8.600717 5.235438 6.474611 5.316786 7.743603 7.685675 5.594478 4.704020 5.171276 3.409616 2.154562 3.868530 5.668221 1.082895 3.404915 6.452809 5.462647 6.738355 2.153618 6.335502 7.478387 7.280567 8.330916 4.846446 6.310598 5.045403 5.535883 2.465469 4.952563 0.000000 3.974258 2.870705 5.164937 6.155293 8.016311 5.586792 8.887003 9.008417 7.332383 4.654177 6.105567 3.410957 3.872126 2.154606 4.840587 3.405479 1.082682 8.101048 3.986515 5.441839 2.153183 3.800477 5.324652 4.541182 9.404945 7.183320 8.121049 5.179795 4.653997 4.955949 2.468107 4.298142 0.000000 4.281086 7.338729 9.002159 5.225310 2.131646 3.530506 3.237183 2.154473 2.848228 6.222301 3.637085 5.922551 5.418635 6.650169 4.734458 5.721697 6.911098 1.078926 5.075757 5.914130 6.467255 6.422200 7.106318 7.307568 3.159952 2.606666 3.746566 7.078506 6.678380 5.134275 7.263453 5.694097 7.677708 0.000000 4.881579 8.150347 4.876104 3.156517 4.648274 2.675215 4.569500 6.034586 4.206368 3.333736 2.931704 4.240758 5.258256 4.580747 2.145993 6.335655 5.782879 5.549403 3.384254 1.083474 6.541288 3.873312 2.144191 3.378998 5.447737 5.046166 4.444134 4.135223 2.667743 5.450514 4.205865 7.195172 6.310730 6.054443 0.000000 2.838698 5.563758 2.869668 6.411617 7.033401 4.566039 7.479803 7.442493 6.910233 5.464199 5.650678 4.835082 5.618810 3.882805 3.418279 5.621777 3.873168 7.003004 2.148559 3.871493 4.816440 1.081563 3.408335 2.157397 7.686053 7.179899 7.776512 6.399683 4.977153 6.498718 3.563404 6.493849 3.560817 6.916312 4.954860 0.000000 5.617299 8.572329 2.877198 5.236846 6.910876 4.589804 6.797499 7.954333 6.562910 4.610542 5.169729 5.251724 6.535535 4.931140 3.413887 7.380107 5.994767 7.600847 3.863141 2.149477 7.128672 3.406368 1.082463 2.154831 7.449710 7.305531 6.896827 5.278769 3.576874 7.048769 4.090082 8.388194 6.120141 8.018540 2.473521 4.302969 0.000000 6.646469 10.803638 9.373626 6.619853 3.133482 4.885908 2.101391 2.154587 4.466293 7.933874 5.108995 8.299279 8.392572 8.939944 5.753773 9.097329 9.611352 3.143288 6.505105 6.189772 9.668927 7.530557 7.248888 7.848782 1.079386 5.195136 4.697781 8.799532 7.936680 8.132414 9.101374 9.381030 10.241069 4.173376 5.930883 8.250619 7.786435 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1851971 0.1319787 0.1045048 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= 1.36D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.82D-07 NBFU= 657 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= 671 669 669 671 671 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80763690847 -2653.80763690836 0.000000000113 -2653.80763691 2 2.646233280640e+03 -1.181160866134e+04 3.736082984486e+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. PT1785.200S Fri Jul 23 08:48:15 2021 GINC-CIBELES2-332 PAULAPLA 23-Jul-2021 0 Wavefunction imibenconazole_cis CONF49 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8076369 RMSD=1.691e-10 Dipole=2.0632974,-0.8804133,1.6291723 Quadrupole=-11.3678763,6.4409114,4.9269649,-10.5244108,-0.3750329,2.6760855 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.6884588889 1.043273174 -1.7288590922 0 3.5907924881 1.5959717428 -3.3164871113 0 -0.8555057947 4.5911160412 2.3635633098 0 0.7793192837 -2.3688281176 1.9073510236 0 -2.3932367625 -3.3364511149 -0.3355702203 0 -1.1544020799 -1.008842099 0.3888395309 0 -3.4725330527 -3.4104242707 0.4873522375 0 -4.1173621832 -2.9729462238 -1.6321411999 0 -1.0480665513 -3.401532471 0.1922752187 0 1.8202341624 -0.8472813942 1.9387171726 0 -0.5833667914 -2.0687703472 0.7753780965 0 2.2394355414 -0.2770114369 0.6053525296 0 2.6016701786 -1.080945726 -0.4792317769 0 2.3136359618 1.1116804647 0.466106784 0 -1.0097236058 0.2840100591 0.8806641352 0 3.023848194 -0.5161862393 -1.6799356661 0 2.7360394688 1.6944280377 -0.7255033192 0 -2.796610442 -3.0598709161 -1.5880999428 0 -0.8624141258 1.3588985176 -0.0119879408 0 -1.1477546087 0.582973477 2.2438858697 0 3.082637255 0.8689864188 -1.7879187294 0 -0.8103220116 2.6748571065 0.428931381 0 -1.1098990474 1.892547743 2.705804834 0 -0.9319034834 2.9248780172 1.7908414926 0 -4.4805290745 -3.1924661371 -0.3378947005 0 -0.3701230055 -3.6831602701 -0.6166383638 0 -1.0123665075 -4.189657014 0.9465621763 0 2.6954329357 -1.2043753121 2.4912050777 0 1.3369794 -0.0880676997 2.5506750922 0 2.5506957841 -2.1606202705 -0.3980465714 0 2.0222917381 1.7528191174 1.2904607293 0 3.2952348575 -1.1458934511 -2.5180767652 0 2.7750464481 2.7715591703 -0.8278129065 0 -2.1085680296 -2.9375402635 -2.4101179001 0 -1.2977606574 -0.2300561198 2.9441700341 0 -0.6703113622 3.4824054477 -0.2767888503 0 -1.2176069826 2.1029227782 3.762150753 0 -5.5055488455 -3.1971456388 0.0003163078 Gaussian 16 23-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 CONF49 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 2775.5457424396 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 -0.0530170191 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.597611 0.000000 5.418765 7.810469 0.000000 5.197964 7.135300 7.163910 0.000000 4.901990 8.308024 8.514474 4.004011 0.000000 2.985453 6.559830 5.945452 2.809754 2.734455 0.000000 5.700709 9.456414 8.625175 4.602126 1.359248 3.339316 0.000000 5.281737 9.117438 9.155348 6.072105 2.187656 4.089156 2.258195 0.000000 4.855551 7.668473 8.284564 2.710591 1.446492 2.403105 2.442373 3.596214 0.000000 4.828960 6.059830 6.075874 1.843798 5.396451 3.358077 6.057190 7.247381 4.219171 0.000000 3.995881 6.899080 6.852042 1.796750 2.473227 1.264492 3.198480 4.370676 1.527157 2.936442 0.000000 3.970423 4.551380 6.030641 2.864059 5.630911 3.478590 6.516041 7.258328 4.554222 1.509569 3.347764 0.000000 4.110818 4.024210 7.225360 3.267320 5.482430 3.855752 6.576983 7.074904 4.376828 2.551807 3.562907 1.397801 0.000000 3.719560 4.021652 5.074473 4.067586 6.525581 4.065695 7.343680 7.902187 5.634281 2.499912 4.313182 1.397627 2.405044 0.000000 2.736659 6.364124 4.557843 3.360403 4.062151 1.390788 4.457462 5.155519 3.749476 3.226137 2.393416 3.308712 4.093237 3.449872 0.000000 4.026851 2.731472 7.581808 4.619396 6.253481 4.688317 7.434832 7.552141 5.330186 3.827918 4.631531 2.427972 1.392436 2.785651 4.844243 0.000000 3.627384 2.730109 5.552687 5.222138 7.195225 4.866720 8.128770 8.341192 6.413313 3.794345 5.237630 2.429890 2.789517 1.392104 4.312748 2.424993 0.000000 4.615182 8.090928 8.827295 5.048068 1.344633 3.288139 2.210715 1.324342 2.518705 6.216852 3.386260 6.157702 5.855525 6.909141 4.524301 6.352677 7.345587 0.000000 1.754288 5.550402 4.011299 4.502788 4.949185 2.419115 5.459716 5.655481 4.768427 3.983602 3.527992 3.560728 4.262750 3.221333 1.404960 4.626124 3.683823 5.074521 0.000000 4.025609 7.375482 4.020564 3.541187 4.854555 2.444405 4.943403 6.040424 4.482782 3.308733 3.083309 3.859718 4.923635 3.926990 1.402428 5.831535 5.013627 5.538335 2.402591 0.000000 3.775583 1.767272 6.826274 5.426208 7.055510 5.120256 8.152329 8.162396 6.262684 4.292674 5.351681 2.784250 2.397129 2.393929 4.920462 1.390618 1.389320 7.073995 4.354007 5.850937 0.000000 2.707947 5.878942 2.723397 5.491033 6.263059 3.699951 6.642396 6.861648 6.085642 4.648090 4.761674 4.248020 5.154853 3.493425 2.441306 5.415805 3.856247 6.395378 1.388838 2.789964 4.830189 0.000000 4.534879 7.645421 2.732053 4.729270 6.183797 3.713270 6.214908 7.178833 5.860797 4.084210 4.437998 4.509648 5.723798 4.164924 2.434865 6.490346 5.157942 6.768239 2.780724 1.389168 6.230457 2.426089 0.000000 3.998499 6.950221 1.763575 5.564637 6.772102 4.182017 6.949096 7.526506 6.526284 4.671757 5.107756 4.659922 5.803964 3.946661 2.794398 6.287701 4.615171 7.121208 2.388999 2.395069 5.757669 1.389997 1.390880 0.000000 5.852868 9.846186 9.001268 5.778020 2.092254 4.044685 1.320831 1.362040 3.479452 7.098061 4.205941 7.385629 7.391620 8.082869 5.061350 8.079556 8.724152 2.101470 5.823392 5.659233 8.706288 6.963040 6.817816 7.385537 0.000000 4.865958 7.130727 8.807999 3.069073 2.071762 2.962779 3.304259 3.946828 1.092366 4.401104 2.142297 4.461492 3.952462 5.600482 4.288292 4.762286 6.211164 2.687019 5.101991 5.194921 5.832280 6.458435 6.532566 7.055333 4.148966 0.000000 5.886115 8.534410 8.895756 2.729225 2.068484 3.232462 2.621163 4.215578 1.091496 4.492157 2.170600 5.098964 4.975765 6.276728 4.474153 6.056724 7.174176 3.299160 5.632741 4.947664 7.059484 6.886967 6.332271 7.164907 3.830453 1.764260 0.000000 5.857610 6.509447 6.798028 2.316965 6.199271 4.390832 6.850247 8.157451 4.911860 1.094866 3.800233 2.150437 2.974478 3.100146 4.305499 4.240268 4.330349 7.088451 5.049220 4.245689 4.770708 5.620653 4.910961 5.540651 7.965597 5.020030 5.004558 0.000000 4.867930 6.506862 5.170760 2.434485 5.726859 3.424666 6.198933 7.454416 4.714822 1.088317 3.280639 2.152767 3.430100 2.595897 2.904203 4.574591 3.983466 6.561070 3.674001 2.591972 4.773539 4.092243 3.151843 3.847469 7.198926 5.086331 4.991557 1.759283 0.000000 4.746379 4.869402 8.050754 2.914787 5.082219 3.958981 6.214920 6.829777 3.852198 2.778290 3.347792 2.156774 1.083922 3.392773 4.504210 2.138054 3.873368 5.551447 4.917863 5.309016 3.375385 5.946610 6.281880 6.540797 7.106789 3.301074 4.315133 3.046823 3.803096 0.000000 4.119213 4.869165 4.182009 4.348967 6.931200 4.304774 7.582689 8.280689 6.099217 2.687301 4.653957 2.153308 3.390828 1.084205 3.393884 3.869723 2.139382 7.393911 3.189526 3.510947 3.373709 3.100982 3.439963 3.217355 8.330310 6.237832 6.681350 3.261887 2.333808 4.294796 0.000000 4.613581 2.871000 8.600717 5.235438 6.474611 5.316786 7.743603 7.685675 5.594478 4.704020 5.171276 3.409616 2.154562 3.868530 5.668221 1.082895 3.404915 6.452809 5.462647 6.738355 2.153618 6.335502 7.478387 7.280567 8.330916 4.846446 6.310598 5.045403 5.535883 2.465469 4.952563 0.000000 3.974258 2.870705 5.164937 6.155293 8.016311 5.586792 8.887003 9.008417 7.332383 4.654177 6.105567 3.410957 3.872126 2.154606 4.840587 3.405479 1.082682 8.101048 3.986515 5.441839 2.153183 3.800477 5.324652 4.541182 9.404945 7.183320 8.121049 5.179795 4.653997 4.955949 2.468107 4.298142 0.000000 4.281086 7.338729 9.002159 5.225310 2.131646 3.530506 3.237183 2.154473 2.848228 6.222301 3.637085 5.922551 5.418635 6.650169 4.734458 5.721697 6.911098 1.078926 5.075757 5.914130 6.467255 6.422200 7.106318 7.307568 3.159952 2.606666 3.746566 7.078506 6.678380 5.134275 7.263453 5.694097 7.677708 0.000000 4.881579 8.150347 4.876104 3.156517 4.648274 2.675215 4.569500 6.034586 4.206368 3.333736 2.931704 4.240758 5.258256 4.580747 2.145993 6.335655 5.782879 5.549403 3.384254 1.083474 6.541288 3.873312 2.144191 3.378998 5.447737 5.046166 4.444134 4.135223 2.667743 5.450514 4.205865 7.195172 6.310730 6.054443 0.000000 2.838698 5.563758 2.869668 6.411617 7.033401 4.566039 7.479803 7.442493 6.910233 5.464199 5.650678 4.835082 5.618810 3.882805 3.418279 5.621777 3.873168 7.003004 2.148559 3.871493 4.816440 1.081563 3.408335 2.157397 7.686053 7.179899 7.776512 6.399683 4.977153 6.498718 3.563404 6.493849 3.560817 6.916312 4.954860 0.000000 5.617299 8.572329 2.877198 5.236846 6.910876 4.589804 6.797499 7.954333 6.562910 4.610542 5.169729 5.251724 6.535535 4.931140 3.413887 7.380107 5.994767 7.600847 3.863141 2.149477 7.128672 3.406368 1.082463 2.154831 7.449710 7.305531 6.896827 5.278769 3.576874 7.048769 4.090082 8.388194 6.120141 8.018540 2.473521 4.302969 0.000000 6.646469 10.803638 9.373626 6.619853 3.133482 4.885908 2.101391 2.154587 4.466293 7.933874 5.108995 8.299279 8.392572 8.939944 5.753773 9.097329 9.611352 3.143288 6.505105 6.189772 9.668927 7.530557 7.248888 7.848782 1.079386 5.195136 4.697781 8.799532 7.936680 8.132414 9.101374 9.381030 10.241069 4.173376 5.930883 8.250619 7.786435 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1851971 0.1319787 0.1045048 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= 1.36D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.82D-07 NBFU= 657 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= 671 669 669 671 671 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80763690846 -2653.80763690826 0.000000000205 -2653.80763691 2 2.646233280641e+03 -1.181160866134e+04 3.736082984485e+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 3.9353 315.06 0.1772 0.000 105 106 0.67980 -2653.66301862 2 Singlet-A 4.4009 281.72 0.0218 0.000 102 106 0.20014 104 106 0.56609 105 107 -0.32407 3 Singlet-A 4.5347 273.41 0.0192 0.000 101 106 0.13539 102 106 -0.14774 103 106 -0.30993 104 106 0.31988 105 107 0.47766 105 108 0.11037 4 Singlet-A 4.7433 261.39 0.0319 0.000 102 106 -0.22970 103 106 0.52470 104 106 0.23552 105 107 0.18828 105 108 -0.23560 5 Singlet-A 4.8375 256.30 0.0136 0.000 101 106 0.16078 103 106 0.19006 104 109 -0.15799 105 108 0.56272 105 109 0.20641 6 Singlet-A 4.9311 251.44 0.0253 0.000 102 106 0.14823 103 106 -0.13586 105 108 -0.19944 105 109 0.62849 7 Singlet-A 4.9820 248.86 0.0220 0.000 101 106 0.26261 102 106 0.46434 103 106 0.14931 104 107 0.15050 104 108 -0.16126 104 109 -0.20738 105 107 0.18082 105 109 -0.18106 8 Singlet-A 5.0885 243.66 0.0685 0.000 102 106 -0.26887 103 106 -0.13238 104 107 0.50308 104 109 -0.14960 105 107 -0.19110 105 108 -0.17174 9 Singlet-A 5.2029 238.30 0.0160 0.000 100 106 0.11289 101 106 -0.22720 102 106 0.19547 103 106 0.11187 103 107 -0.12598 104 107 0.40337 104 108 0.23805 104 109 0.26850 105 108 0.12636 105 111 0.10644 10 Singlet-A 5.2068 238.12 0.0098 0.000 101 106 -0.10702 104 107 -0.10699 105 110 0.17953 105 111 0.53029 105 112 -0.34386 PT57063.300S Fri Jul 23 09:47:58 2021 GINC-CIBELES2-332 PAULAPLA 23-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF49 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8076369 RMSD=1.935e-10 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.6884588889 1.043273174 -1.7288590922 0 3.5907924881 1.5959717428 -3.3164871113 0 -0.8555057947 4.5911160412 2.3635633098 0 0.7793192837 -2.3688281176 1.9073510236 0 -2.3932367625 -3.3364511149 -0.3355702203 0 -1.1544020799 -1.008842099 0.3888395309 0 -3.4725330527 -3.4104242707 0.4873522375 0 -4.1173621832 -2.9729462238 -1.6321411999 0 -1.0480665513 -3.401532471 0.1922752187 0 1.8202341624 -0.8472813942 1.9387171726 0 -0.5833667914 -2.0687703472 0.7753780965 0 2.2394355414 -0.2770114369 0.6053525296 0 2.6016701786 -1.080945726 -0.4792317769 0 2.3136359618 1.1116804647 0.466106784 0 -1.0097236058 0.2840100591 0.8806641352 0 3.023848194 -0.5161862393 -1.6799356661 0 2.7360394688 1.6944280377 -0.7255033192 0 -2.796610442 -3.0598709161 -1.5880999428 0 -0.8624141258 1.3588985176 -0.0119879408 0 -1.1477546087 0.582973477 2.2438858697 0 3.082637255 0.8689864188 -1.7879187294 0 -0.8103220116 2.6748571065 0.428931381 0 -1.1098990474 1.892547743 2.705804834 0 -0.9319034834 2.9248780172 1.7908414926 0 -4.4805290745 -3.1924661371 -0.3378947005 0 -0.3701230055 -3.6831602701 -0.6166383638 0 -1.0123665075 -4.189657014 0.9465621763 0 2.6954329357 -1.2043753121 2.4912050777 0 1.3369794 -0.0880676997 2.5506750922 0 2.5506957841 -2.1606202705 -0.3980465714 0 2.0222917381 1.7528191174 1.2904607293 0 3.2952348575 -1.1458934511 -2.5180767652 0 2.7750464481 2.7715591703 -0.8278129065 0 -2.1085680296 -2.9375402635 -2.4101179001 0 -1.2977606574 -0.2300561198 2.9441700341 0 -0.6703113622 3.4824054477 -0.2767888503 0 -1.2176069826 2.1029227782 3.762150753 0 -5.5055488455 -3.1971456388 0.0003163078 Gaussian 16 23-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 CONF49 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 2775.5457424396 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 -0.0530170191 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.597611 0.000000 5.418765 7.810469 0.000000 5.197964 7.135300 7.163910 0.000000 4.901990 8.308024 8.514474 4.004011 0.000000 2.985453 6.559830 5.945452 2.809754 2.734455 0.000000 5.700709 9.456414 8.625175 4.602126 1.359248 3.339316 0.000000 5.281737 9.117438 9.155348 6.072105 2.187656 4.089156 2.258195 0.000000 4.855551 7.668473 8.284564 2.710591 1.446492 2.403105 2.442373 3.596214 0.000000 4.828960 6.059830 6.075874 1.843798 5.396451 3.358077 6.057190 7.247381 4.219171 0.000000 3.995881 6.899080 6.852042 1.796750 2.473227 1.264492 3.198480 4.370676 1.527157 2.936442 0.000000 3.970423 4.551380 6.030641 2.864059 5.630911 3.478590 6.516041 7.258328 4.554222 1.509569 3.347764 0.000000 4.110818 4.024210 7.225360 3.267320 5.482430 3.855752 6.576983 7.074904 4.376828 2.551807 3.562907 1.397801 0.000000 3.719560 4.021652 5.074473 4.067586 6.525581 4.065695 7.343680 7.902187 5.634281 2.499912 4.313182 1.397627 2.405044 0.000000 2.736659 6.364124 4.557843 3.360403 4.062151 1.390788 4.457462 5.155519 3.749476 3.226137 2.393416 3.308712 4.093237 3.449872 0.000000 4.026851 2.731472 7.581808 4.619396 6.253481 4.688317 7.434832 7.552141 5.330186 3.827918 4.631531 2.427972 1.392436 2.785651 4.844243 0.000000 3.627384 2.730109 5.552687 5.222138 7.195225 4.866720 8.128770 8.341192 6.413313 3.794345 5.237630 2.429890 2.789517 1.392104 4.312748 2.424993 0.000000 4.615182 8.090928 8.827295 5.048068 1.344633 3.288139 2.210715 1.324342 2.518705 6.216852 3.386260 6.157702 5.855525 6.909141 4.524301 6.352677 7.345587 0.000000 1.754288 5.550402 4.011299 4.502788 4.949185 2.419115 5.459716 5.655481 4.768427 3.983602 3.527992 3.560728 4.262750 3.221333 1.404960 4.626124 3.683823 5.074521 0.000000 4.025609 7.375482 4.020564 3.541187 4.854555 2.444405 4.943403 6.040424 4.482782 3.308733 3.083309 3.859718 4.923635 3.926990 1.402428 5.831535 5.013627 5.538335 2.402591 0.000000 3.775583 1.767272 6.826274 5.426208 7.055510 5.120256 8.152329 8.162396 6.262684 4.292674 5.351681 2.784250 2.397129 2.393929 4.920462 1.390618 1.389320 7.073995 4.354007 5.850937 0.000000 2.707947 5.878942 2.723397 5.491033 6.263059 3.699951 6.642396 6.861648 6.085642 4.648090 4.761674 4.248020 5.154853 3.493425 2.441306 5.415805 3.856247 6.395378 1.388838 2.789964 4.830189 0.000000 4.534879 7.645421 2.732053 4.729270 6.183797 3.713270 6.214908 7.178833 5.860797 4.084210 4.437998 4.509648 5.723798 4.164924 2.434865 6.490346 5.157942 6.768239 2.780724 1.389168 6.230457 2.426089 0.000000 3.998499 6.950221 1.763575 5.564637 6.772102 4.182017 6.949096 7.526506 6.526284 4.671757 5.107756 4.659922 5.803964 3.946661 2.794398 6.287701 4.615171 7.121208 2.388999 2.395069 5.757669 1.389997 1.390880 0.000000 5.852868 9.846186 9.001268 5.778020 2.092254 4.044685 1.320831 1.362040 3.479452 7.098061 4.205941 7.385629 7.391620 8.082869 5.061350 8.079556 8.724152 2.101470 5.823392 5.659233 8.706288 6.963040 6.817816 7.385537 0.000000 4.865958 7.130727 8.807999 3.069073 2.071762 2.962779 3.304259 3.946828 1.092366 4.401104 2.142297 4.461492 3.952462 5.600482 4.288292 4.762286 6.211164 2.687019 5.101991 5.194921 5.832280 6.458435 6.532566 7.055333 4.148966 0.000000 5.886115 8.534410 8.895756 2.729225 2.068484 3.232462 2.621163 4.215578 1.091496 4.492157 2.170600 5.098964 4.975765 6.276728 4.474153 6.056724 7.174176 3.299160 5.632741 4.947664 7.059484 6.886967 6.332271 7.164907 3.830453 1.764260 0.000000 5.857610 6.509447 6.798028 2.316965 6.199271 4.390832 6.850247 8.157451 4.911860 1.094866 3.800233 2.150437 2.974478 3.100146 4.305499 4.240268 4.330349 7.088451 5.049220 4.245689 4.770708 5.620653 4.910961 5.540651 7.965597 5.020030 5.004558 0.000000 4.867930 6.506862 5.170760 2.434485 5.726859 3.424666 6.198933 7.454416 4.714822 1.088317 3.280639 2.152767 3.430100 2.595897 2.904203 4.574591 3.983466 6.561070 3.674001 2.591972 4.773539 4.092243 3.151843 3.847469 7.198926 5.086331 4.991557 1.759283 0.000000 4.746379 4.869402 8.050754 2.914787 5.082219 3.958981 6.214920 6.829777 3.852198 2.778290 3.347792 2.156774 1.083922 3.392773 4.504210 2.138054 3.873368 5.551447 4.917863 5.309016 3.375385 5.946610 6.281880 6.540797 7.106789 3.301074 4.315133 3.046823 3.803096 0.000000 4.119213 4.869165 4.182009 4.348967 6.931200 4.304774 7.582689 8.280689 6.099217 2.687301 4.653957 2.153308 3.390828 1.084205 3.393884 3.869723 2.139382 7.393911 3.189526 3.510947 3.373709 3.100982 3.439963 3.217355 8.330310 6.237832 6.681350 3.261887 2.333808 4.294796 0.000000 4.613581 2.871000 8.600717 5.235438 6.474611 5.316786 7.743603 7.685675 5.594478 4.704020 5.171276 3.409616 2.154562 3.868530 5.668221 1.082895 3.404915 6.452809 5.462647 6.738355 2.153618 6.335502 7.478387 7.280567 8.330916 4.846446 6.310598 5.045403 5.535883 2.465469 4.952563 0.000000 3.974258 2.870705 5.164937 6.155293 8.016311 5.586792 8.887003 9.008417 7.332383 4.654177 6.105567 3.410957 3.872126 2.154606 4.840587 3.405479 1.082682 8.101048 3.986515 5.441839 2.153183 3.800477 5.324652 4.541182 9.404945 7.183320 8.121049 5.179795 4.653997 4.955949 2.468107 4.298142 0.000000 4.281086 7.338729 9.002159 5.225310 2.131646 3.530506 3.237183 2.154473 2.848228 6.222301 3.637085 5.922551 5.418635 6.650169 4.734458 5.721697 6.911098 1.078926 5.075757 5.914130 6.467255 6.422200 7.106318 7.307568 3.159952 2.606666 3.746566 7.078506 6.678380 5.134275 7.263453 5.694097 7.677708 0.000000 4.881579 8.150347 4.876104 3.156517 4.648274 2.675215 4.569500 6.034586 4.206368 3.333736 2.931704 4.240758 5.258256 4.580747 2.145993 6.335655 5.782879 5.549403 3.384254 1.083474 6.541288 3.873312 2.144191 3.378998 5.447737 5.046166 4.444134 4.135223 2.667743 5.450514 4.205865 7.195172 6.310730 6.054443 0.000000 2.838698 5.563758 2.869668 6.411617 7.033401 4.566039 7.479803 7.442493 6.910233 5.464199 5.650678 4.835082 5.618810 3.882805 3.418279 5.621777 3.873168 7.003004 2.148559 3.871493 4.816440 1.081563 3.408335 2.157397 7.686053 7.179899 7.776512 6.399683 4.977153 6.498718 3.563404 6.493849 3.560817 6.916312 4.954860 0.000000 5.617299 8.572329 2.877198 5.236846 6.910876 4.589804 6.797499 7.954333 6.562910 4.610542 5.169729 5.251724 6.535535 4.931140 3.413887 7.380107 5.994767 7.600847 3.863141 2.149477 7.128672 3.406368 1.082463 2.154831 7.449710 7.305531 6.896827 5.278769 3.576874 7.048769 4.090082 8.388194 6.120141 8.018540 2.473521 4.302969 0.000000 6.646469 10.803638 9.373626 6.619853 3.133482 4.885908 2.101391 2.154587 4.466293 7.933874 5.108995 8.299279 8.392572 8.939944 5.753773 9.097329 9.611352 3.143288 6.505105 6.189772 9.668927 7.530557 7.248888 7.848782 1.079386 5.195136 4.697781 8.799532 7.936680 8.132414 9.101374 9.381030 10.241069 4.173376 5.930883 8.250619 7.786435 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1851971 0.1319787 0.1045048 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= 1.05D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.23D-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= 1246 1245 1245 1245 1246 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81148835667 -2653.89025600654 -0.078767649871 -2653.89012121216 0.000134794381 -2653.89080983442 -0.000688622262 -2653.89085999007 -0.000050155643 -2653.89086429535 -0.000004305285 -2653.89086514246 -0.000000847112 -2653.89086516222 -0.000000019759 -2653.89086517117 -0.000000008949 -2653.89086517132 -0.000000000148 -2653.89086517162 -0.000000000302 -2653.89086517178 -0.000000000163 -2653.89086517 12 2.645865558764e+03 -1.181181769287e+04 3.736576509625e+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. PT51755.500S Fri Jul 23 10:42:21 2021 GINC-CIBELES2-332 PAULAPLA 23-Jul-2021 0 Single Point imibenconazole_cis CONF49 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8908652 RMSD=5.566e-09 Dipole=2.0406841,-0.9155877,1.6211982 Quadrupole=-10.9025163,6.1646404,4.7378759,-10.4661254,-0.2077769,2.4878065 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.6884588889 1.043273174 -1.7288590922 0 3.5907924881 1.5959717428 -3.3164871113 0 -0.8555057947 4.5911160412 2.3635633098 0 0.7793192837 -2.3688281176 1.9073510236 0 -2.3932367625 -3.3364511149 -0.3355702203 0 -1.1544020799 -1.008842099 0.3888395309 0 -3.4725330527 -3.4104242707 0.4873522375 0 -4.1173621832 -2.9729462238 -1.6321411999 0 -1.0480665513 -3.401532471 0.1922752187 0 1.8202341624 -0.8472813942 1.9387171726 0 -0.5833667914 -2.0687703472 0.7753780965 0 2.2394355414 -0.2770114369 0.6053525296 0 2.6016701786 -1.080945726 -0.4792317769 0 2.3136359618 1.1116804647 0.466106784 0 -1.0097236058 0.2840100591 0.8806641352 0 3.023848194 -0.5161862393 -1.6799356661 0 2.7360394688 1.6944280377 -0.7255033192 0 -2.796610442 -3.0598709161 -1.5880999428 0 -0.8624141258 1.3588985176 -0.0119879408 0 -1.1477546087 0.582973477 2.2438858697 0 3.082637255 0.8689864188 -1.7879187294 0 -0.8103220116 2.6748571065 0.428931381 0 -1.1098990474 1.892547743 2.705804834 0 -0.9319034834 2.9248780172 1.7908414926 0 -4.4805290745 -3.1924661371 -0.3378947005 0 -0.3701230055 -3.6831602701 -0.6166383638 0 -1.0123665075 -4.189657014 0.9465621763 0 2.6954329357 -1.2043753121 2.4912050777 0 1.3369794 -0.0880676997 2.5506750922 0 2.5506957841 -2.1606202705 -0.3980465714 0 2.0222917381 1.7528191174 1.2904607293 0 3.2952348575 -1.1458934511 -2.5180767652 0 2.7750464481 2.7715591703 -0.8278129065 0 -2.1085680296 -2.9375402635 -2.4101179001 0 -1.2977606574 -0.2300561198 2.9441700341 0 -0.6703113622 3.4824054477 -0.2767888503 0 -1.2176069826 2.1029227782 3.762150753 0 -5.5055488455 -3.1971456388 0.0003163078