Gaussian 16 GINC-DEPAZ23 PAULAPLA Optimization imibenconazole_cis CONF113 octanol EM64L-G16RevC.01 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2564806/Gau-24486.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564806/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CONF1 #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 CONF113 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 1.7284 1.7317 1.7311 1.82 1.7497 1.335 1.4378 1.3372 1.2611 1.389 1.3072 1.309 1.35 1.5162 1.0913 1.0905 1.498 1.0899 1.0892 1.3918 1.391 1.3857 1.0833 1.3866 1.0832 1.3955 1.3937 1.3865 1.0816 1.3857 1.0816 1.0794 1.3846 1.3822 1.0821 1.3832 1.0814 1.386 1.0813 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.3268 121.8783 109.9493 128.1604 125.7556 102.6137 102.7007 113.289 109.1425 108.1214 110.0632 109.2012 106.8012 108.3905 108.3384 108.6648 111.7048 111.4948 108.1584 120.1261 111.4033 128.4648 120.5404 120.651 118.8077 120.978 119.9954 119.0239 120.9744 119.9887 119.0338 122.2332 119.7601 117.7208 119.0701 120.2003 120.729 119.0681 120.1903 120.7411 109.9198 123.1061 126.9737 119.48 118.7728 121.7466 121.447 118.8923 119.6607 119.4367 119.4678 121.0951 118.8629 120.2124 120.9225 119.2481 119.8736 120.8757 119.299 119.7419 120.9581 114.816 121.8233 123.3589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 175.2873 53.9027 -63.3884 6.1093 -173.0871 178.7446 -0.0932 -109.0921 127.8997 12.0802 69.5185 -53.4897 -169.3091 -0.0618 -179.8433 -178.8067 1.4118 -174.9024 4.142 75.0223 -111.2606 0.2215 179.7429 0.1822 179.9531 -0.2591 -179.7722 -147.5323 33.3554 -25.0338 155.8539 91.9054 -87.2069 -86.1879 93.4588 33.1002 -147.2531 154.2483 -26.105 -179.4568 -0.0622 0.89 -179.7153 179.4673 0.116 -0.88 179.7687 -0.3299 179.3966 -179.7304 -0.0038 0.3103 -179.442 179.6677 -0.0846 -5.6565 174.0492 -179.4956 0.2101 -175.2639 4.8224 -1.2665 178.8198 179.4781 -0.2602 -0.247 -179.9853 -179.4683 0.27 0.2826 -179.9792 -179.6134 -0.1477 0.6789 -179.8554 1.4069 -179.1729 -178.6801 0.7401 179.812 -0.5477 0.3502 179.9905 179.1646 -0.4741 -0.2496 -179.8883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2625.9122585024 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= 1.34D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.82D-07 NBFU= 657 Berny optimization. local minimum Step number 43 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00169 0.00360 0.00639 0.01372 0.01628 0.01635 0.01716 0.02109 0.02187 0.02227 0.02239 0.02245 0.02263 0.02267 0.02272 0.02272 0.02279 0.02295 0.02306 0.02313 0.02332 0.02363 0.02440 0.02575 0.02634 0.02756 0.03610 0.04824 0.05250 0.05995 0.06326 0.06605 0.06833 0.08298 0.10083 0.11109 0.13638 0.13851 0.15452 0.15649 0.15906 0.15955 0.15988 0.16004 0.16005 0.16027 0.16074 0.16320 0.21388 0.21723 0.22017 0.22504 0.23024 0.23223 0.23772 0.23990 0.24296 0.24625 0.24717 0.24924 0.24978 0.25083 0.25247 0.25594 0.27456 0.27977 0.29212 0.30065 0.31168 0.32323 0.32419 0.32667 0.34683 0.34806 0.34855 0.34937 0.35035 0.35616 0.35639 0.35771 0.35796 0.35817 0.35830 0.35842 0.36101 0.36188 0.40494 0.43153 0.43245 0.43340 0.43997 0.44944 0.45667 0.46833 0.47640 0.47720 0.47943 0.48224 0.48837 0.50141 0.53275 0.53636 0.55978 0.56927 0.61581 0.63701 0.86137 -5.72740247e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 3.33050 3.33945 3.33431 3.49455 3.34114 2.57032 2.75027 2.54480 2.40170 2.65446 2.49453 2.50124 2.57649 2.89062 2.06235 2.06124 2.84111 2.05946 2.05882 2.64288 2.64307 2.63188 2.05006 2.63174 2.05017 2.65009 2.64756 2.62878 2.04635 2.62877 2.04626 2.03951 2.62878 2.62242 2.04704 2.62270 2.04412 2.62970 2.04549 2.03930 1.77129 2.12307 1.91392 2.24616 2.15171 1.79256 1.79842 1.97221 1.90193 1.87252 1.93012 1.90287 1.88121 1.90193 1.87237 1.87556 1.95568 1.95375 1.90109 2.10891 1.95160 2.22253 2.10402 2.10416 2.07496 2.11125 2.09043 2.08150 2.11120 2.09055 2.08143 2.13661 2.08946 2.05367 2.07333 2.10560 2.10425 2.07340 2.10537 2.10441 1.92034 2.14450 2.21830 2.09322 2.06308 2.12688 2.12040 2.06878 2.09377 2.08061 2.08035 2.12223 2.06855 2.10052 2.11407 2.07666 2.09970 2.10682 2.07717 2.08653 2.11949 1.99953 2.12690 2.15675 3.10567 0.98483 -1.05711 0.10046 -3.02380 3.13095 -0.00207 -2.03167 2.09850 0.06621 1.09958 -1.05343 -3.08572 0.00299 3.13576 -3.12926 0.00352 -3.07077 0.05058 1.35890 -1.87392 0.00053 -3.13903 -0.00246 -3.13477 0.00119 3.14071 -2.37744 0.78288 -0.24009 2.92023 1.82531 -1.29756 -1.57481 1.55621 0.49452 -2.65765 2.63627 -0.51590 3.13537 -0.00977 0.00418 -3.14096 -3.13431 0.01080 -0.00312 -3.14119 -0.00325 3.13580 -3.14131 -0.00227 0.00117 -3.13742 3.13926 0.00067 -0.06055 3.08081 -3.11269 0.02867 -3.09711 0.06786 -0.04245 3.12252 3.13984 0.00124 0.00080 -3.13780 -3.13882 -0.00022 -0.00022 3.13838 -3.14139 -0.00987 0.00043 3.13195 0.02683 -3.11327 -3.13847 0.00462 3.12556 -0.01731 -0.00588 3.13444 -3.13889 0.00398 0.00120 -3.13911 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00015 0.00002 0.00005 0.00027 0.00012 -0.00019 -0.00002 -0.00003 0.00002 -0.00002 -0.00002 0.00009 0.00013 0.00000 -0.00005 -0.00007 0.00006 -0.00004 0.00012 -0.00015 -0.00014 0.00002 0.00013 -0.00003 -0.00009 0.00004 0.00010 -0.00004 -0.00012 0.00000 -0.00002 -0.00005 -0.00000 -0.00000 -0.00009 -0.00001 -0.00002 -0.00001 -0.00000 -0.00016 0.00026 0.00006 -0.00034 0.00043 -0.00011 -0.00004 0.00025 -0.00034 0.00036 -0.00024 0.00026 -0.00029 -0.00009 -0.00009 -0.00002 0.00015 0.00000 0.00003 -0.00028 -0.00030 0.00059 0.00001 -0.00003 0.00002 -0.00004 0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00046 -0.00043 -0.00000 0.00003 -0.00004 0.00002 -0.00005 -0.00007 0.00012 0.00000 -0.00005 0.00005 0.00011 -0.00013 0.00003 -0.00002 -0.00004 0.00005 -0.00008 0.00006 0.00002 -0.00003 0.00016 -0.00013 -0.00005 0.00008 -0.00003 -0.00004 -0.00002 0.00006 0.00008 -0.00004 -0.00004 -0.00127 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-0.00002 -0.00004 0.00005 -0.00008 0.00006 0.00002 -0.00003 0.00016 -0.00013 -0.00005 0.00008 -0.00003 -0.00004 -0.00002 0.00006 0.00008 -0.00004 -0.00004 -0.00127 -0.00135 -0.00133 0.00014 -0.00048 -0.00157 -0.00006 0.00661 0.00700 0.00732 0.00479 0.00518 0.00550 -0.00014 -0.00001 0.00150 0.00163 -0.00121 -0.00051 -0.00314 -0.00291 0.00024 -0.00004 0.00027 0.00013 -0.00033 -0.00004 -0.00382 -0.00447 -0.00426 -0.00491 -0.00460 -0.00525 0.01111 0.01101 0.01103 0.01094 0.01119 0.01109 -0.00035 -0.00013 -0.00026 -0.00004 0.00007 0.00002 -0.00002 -0.00008 0.00025 0.00028 0.00003 0.00005 0.00030 0.00019 0.00036 0.00025 -0.00014 0.00023 -0.00035 0.00003 -0.00051 -0.00034 -0.00027 -0.00009 0.00021 0.00004 0.00019 0.00001 -0.00048 -0.00031 -0.00037 -0.00020 0.00073 0.00022 0.00036 -0.00015 0.00011 0.00012 -0.00006 -0.00005 -0.00087 -0.00052 -0.00036 -0.00001 0.00065 0.00029 0.00063 0.00028 3.33049 3.33961 3.33433 3.49459 3.34142 2.57044 2.75008 2.54478 2.40167 2.65447 2.49451 2.50122 2.57659 2.89074 2.06235 2.06120 2.84105 2.05952 2.05877 2.64300 2.64292 2.63174 2.05008 2.63186 2.05014 2.65000 2.64760 2.62888 2.04631 2.62865 2.04626 2.03949 2.62874 2.62241 2.04704 2.62261 2.04411 2.62968 2.04548 2.03929 1.77112 2.12332 1.91398 2.24583 2.15214 1.79246 1.79839 1.97246 1.90159 1.87288 1.92988 1.90313 1.88092 1.90184 1.87228 1.87554 1.95584 1.95375 1.90112 2.10863 1.95130 2.22312 2.10403 2.10413 2.07498 2.11120 2.09047 2.08151 2.11123 2.09054 2.08141 2.13707 2.08903 2.05366 2.07336 2.10556 2.10426 2.07335 2.10530 2.10454 1.92034 2.14445 2.21836 2.09333 2.06295 2.12691 2.12039 2.06874 2.09382 2.08052 2.08041 2.12225 2.06852 2.10067 2.11394 2.07661 2.09979 2.10679 2.07713 2.08651 2.11954 1.99961 2.12686 2.15671 3.10440 0.98348 -1.05844 0.10060 -3.02428 3.12939 -0.00213 -2.02506 2.10550 0.07354 1.10437 -1.04825 -3.08021 0.00284 3.13575 -3.12776 0.00515 -3.07199 0.05007 1.35576 -1.87682 0.00077 -3.13906 -0.00219 -3.13464 0.00086 3.14067 -2.38125 0.77841 -0.24435 2.91531 1.82072 -1.30281 -1.56371 1.56722 0.50555 -2.64671 2.64746 -0.50481 3.13502 -0.00990 0.00392 -3.14100 -3.13424 0.01082 -0.00315 -3.14127 -0.00299 3.13607 -3.14128 -0.00222 0.00148 -3.13723 3.13962 0.00091 -0.06069 3.08104 -3.11304 0.02869 -3.09762 0.06752 -0.04272 3.12243 3.14005 0.00128 0.00098 -3.13779 -3.13930 -0.00053 -0.00060 3.13818 -3.14066 -0.00966 0.00079 3.13180 0.02694 -3.11314 -3.13853 0.00456 3.12468 -0.01783 -0.00624 3.13443 -3.13824 0.00427 0.00184 -3.13883 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.033515 0.008604 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.305381e-06 Optimization completed on the basis of negligible forces. -- 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 1.7624 1.7672 1.7644 1.8492 1.7681 1.3602 1.4554 1.3466 1.2709 1.4047 1.32 1.3236 1.3634 1.5296 1.0913 1.0908 1.5035 1.0898 1.0895 1.3986 1.3987 1.3927 1.0848 1.3927 1.0849 1.4024 1.401 1.3911 1.0829 1.3911 1.0828 1.0793 1.3911 1.3877 1.0832 1.3879 1.0817 1.3916 1.0824 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.4874 121.6428 109.6593 128.6957 123.2837 102.7062 103.0421 112.9993 108.9726 107.2876 110.5877 109.0267 107.7855 108.9725 107.2787 107.4614 112.0524 111.9417 108.9244 120.8315 111.8186 127.3413 120.5514 120.5595 118.8864 120.9655 119.7731 119.2612 120.9629 119.7798 119.257 122.4188 119.7175 117.6664 118.7932 120.6422 120.5645 118.7971 120.6288 120.5739 110.0274 122.8709 127.0995 119.9327 118.206 121.8612 121.4901 118.5325 119.9639 119.2099 119.1953 121.5946 118.5192 120.3508 121.1274 118.9839 120.3042 120.7119 119.013 119.5493 121.4376 114.5647 121.8625 123.5727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 177.9418 56.4265 -60.5677 5.7559 -173.251 179.3905 -0.1187 -116.4064 120.235 3.7937 63.0014 -60.3572 -176.7986 0.1712 179.666 -179.2934 0.2014 -175.9423 2.8981 77.8593 -107.3674 0.0306 -179.853 -0.1411 -179.6091 0.0681 179.9495 -136.2171 44.8555 -13.756 167.3166 104.5828 -74.3446 -90.2301 89.164 28.3339 -152.2719 151.0471 -29.5588 179.6434 -0.5597 0.2393 -179.9638 -179.5829 0.619 -0.1788 -179.9769 -0.186 179.6679 -179.984 -0.1301 0.0673 -179.7609 179.8664 0.0382 -3.4692 176.5174 -178.3441 1.6425 -177.4512 3.8883 -2.4324 178.9072 179.8997 0.071 0.0457 -179.783 -179.8411 -0.0124 -0.0128 179.8159 -179.9885 -0.5658 0.0247 179.4474 1.5373 -178.3771 -179.8211 0.2645 179.0813 -0.9916 -0.3368 179.5904 -179.8451 0.2281 0.069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0481420147 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 10.257398 0.000000 5.367121 14.490713 0.000000 4.507463 6.813374 8.455557 0.000000 3.954735 10.736485 5.984264 3.929791 0.000000 3.007942 8.820979 5.902870 2.620457 2.961825 0.000000 3.724422 11.815459 5.187035 5.017224 1.334997 3.666339 0.000000 5.584251 12.424345 5.544546 5.752267 2.166711 4.413252 2.238857 0.000000 3.528351 9.473197 6.847062 2.701185 1.437758 2.503626 2.424191 3.565399 0.000000 4.835588 6.005363 8.554349 1.820030 5.199323 2.830482 6.169942 6.826038 4.154164 0.000000 3.295979 8.455909 6.775233 1.749670 2.467741 1.261138 3.431818 4.303851 1.516196 2.761293 0.000000 6.086222 4.507432 10.029083 2.697548 6.498384 4.320075 7.522232 8.164362 5.340989 1.497984 4.095690 0.000000 6.277648 3.983359 10.703060 3.445222 7.249637 5.138777 8.166826 9.094524 5.966186 2.509948 4.848975 1.391780 0.000000 7.318917 3.983901 10.887306 3.521384 7.226370 5.194072 8.362239 8.690686 6.169465 2.510686 4.965776 1.391033 2.395380 0.000000 2.703502 10.154478 4.517798 3.958118 2.890857 1.388971 3.125899 3.910262 3.017634 4.155416 2.359412 5.650619 6.414299 6.524667 0.000000 7.613814 2.698361 12.076291 4.642599 8.524114 6.499664 9.479151 10.360857 7.214722 3.788985 6.163249 2.417114 1.385675 2.775535 7.789765 0.000000 8.499941 2.698148 12.241974 4.700404 8.504857 6.544560 9.650014 10.006186 7.385625 3.790145 6.256947 2.417181 2.775519 1.386550 7.882378 2.413915 0.000000 5.100868 11.154392 6.166335 4.507992 1.337243 3.530207 2.188293 1.309047 2.496242 5.682445 3.196821 6.960733 7.895571 7.469951 3.420461 9.130495 8.762848 0.000000 1.728423 10.846154 3.976575 4.747119 3.391872 2.438108 3.120467 4.491690 3.505736 4.979641 3.170885 6.419424 6.943906 7.463688 1.395512 8.327369 8.769563 4.214305 0.000000 3.984494 10.954871 3.983135 4.899654 3.377528 2.406954 3.566019 3.575287 3.925072 4.993229 3.368770 6.473219 7.405241 7.142521 1.393708 8.747832 8.525659 3.387980 2.387321 0.000000 8.614592 1.731723 12.774144 5.151572 9.074170 7.090349 10.141089 10.760857 7.832987 4.273735 6.755581 2.775767 2.389423 2.389495 8.423767 1.386472 1.385708 9.505910 9.136344 9.230601 0.000000 2.684881 12.166922 2.693191 6.110541 4.200938 3.704914 3.564522 4.762817 4.644824 6.293627 4.484984 7.740725 8.267616 8.756774 2.428594 9.647363 10.073705 4.857019 1.384639 2.772935 10.458904 0.000000 4.493035 12.267684 2.701468 6.225395 4.170729 3.680002 3.943622 3.878304 4.958127 6.305268 4.620189 7.787377 8.664383 8.483626 2.421371 10.018410 9.862113 4.133104 2.764670 1.382226 10.544569 2.409660 0.000000 3.968909 12.815076 1.731060 6.728984 4.522694 4.172366 3.937450 4.469524 5.251195 6.851049 5.061731 8.334400 9.034185 9.198376 2.786741 10.411550 10.556254 4.805751 2.383165 2.388195 11.092060 1.383196 1.385969 0.000000 4.802089 12.734870 4.878158 5.935555 2.062321 4.410372 1.307199 1.349970 3.448956 7.016808 4.336909 8.401940 9.175958 9.117690 3.688013 10.488280 10.437671 2.076795 3.839260 3.628411 11.050877 3.950856 3.720680 3.879275 0.000000 4.518663 9.190388 7.862394 2.659828 2.070507 3.320968 3.168116 3.958279 1.091265 4.374591 2.150565 5.348042 5.973930 6.033532 4.018833 7.106476 7.157586 2.784341 4.593573 4.818384 7.623344 5.728475 5.897745 6.283579 4.054376 0.000000 2.977060 9.727931 6.886303 3.184792 2.057135 3.001445 2.494342 4.194977 1.090549 4.573476 2.139104 5.700243 6.092841 6.689704 3.357958 7.337818 7.844832 3.331386 3.411322 4.459043 8.117229 4.516351 5.346225 5.361100 3.736752 1.751612 0.000000 4.112804 6.483577 8.040701 2.397599 5.295366 2.669417 6.072679 6.988643 4.271351 1.089860 2.864456 2.153903 2.689173 3.362869 3.826569 4.046566 4.526530 5.944162 4.411313 4.809261 4.782864 5.695793 6.014885 6.377878 6.991080 4.706170 4.487365 0.000000 5.220770 6.481860 8.241186 2.401589 5.214560 2.735094 6.218089 6.553149 4.412014 1.089177 2.955240 2.150798 3.381510 2.659601 3.962834 4.539447 4.027114 5.468639 4.999856 4.518404 4.780528 6.220859 5.839044 6.564432 6.891650 4.679729 5.012576 1.764647 0.000000 5.555552 4.831384 10.253928 3.482692 7.011734 4.927520 7.792352 8.960143 5.700327 2.717434 4.657097 2.148966 1.083289 3.381117 6.103768 2.133116 3.858770 7.813218 6.428283 7.224895 3.367983 7.729532 8.411838 8.621081 8.882791 5.823537 5.646130 2.507084 3.716831 0.000000 7.495303 4.831963 10.595167 3.616894 6.969236 5.030387 8.155001 8.212923 6.075483 2.718814 4.872650 2.148135 3.381095 1.083183 6.309681 3.858679 2.133920 7.025831 7.396949 6.735618 3.367891 8.639284 8.075881 8.926249 8.775381 5.933086 6.747346 3.684442 2.453166 4.282610 0.000000 7.988767 2.849550 12.672260 5.411506 9.207491 7.234743 10.087835 11.130849 7.852406 4.653251 6.879893 3.395649 2.144243 3.857134 8.477935 1.081604 3.395129 9.912744 8.876444 9.518435 2.150514 10.177499 10.749941 11.035925 11.163269 7.756305 7.844744 4.743432 5.480596 2.455363 4.940278 0.000000 9.444329 2.849740 12.951429 5.499032 9.175245 7.305955 10.371280 10.537739 8.129399 4.654661 7.028170 3.395570 3.857158 2.144957 8.628385 3.395365 1.081642 9.303691 9.603283 9.152716 2.149984 10.886667 10.489542 11.277286 11.078097 7.838825 8.672628 5.460050 4.715187 4.940410 2.456206 4.290871 0.000000 5.745429 10.600297 6.969294 4.236441 2.128439 3.675323 3.215137 2.139755 2.824356 5.390466 3.257614 6.558612 7.599612 6.887122 3.876155 8.761267 8.146717 1.079445 4.893605 3.773873 8.991603 5.657394 4.695141 5.556435 3.136051 2.821278 3.831738 5.838192 5.085565 7.663679 6.347149 9.609820 8.594694 0.000000 4.840460 10.636183 4.836989 4.795115 3.639236 2.620305 4.123215 3.635520 4.153467 4.830088 3.482605 6.243401 7.325251 6.715970 2.137925 8.610882 8.095623 3.321775 3.368480 1.082104 8.935454 3.854933 2.135847 3.369512 4.062986 4.872958 4.892491 4.858285 4.171216 7.304324 6.169309 9.466015 8.619606 3.404156 0.000000 2.821151 12.765848 2.846177 6.829565 4.924034 4.577521 4.108256 5.544711 5.302958 7.030345 5.259541 8.427035 8.813430 9.526669 3.404682 10.176263 10.805325 5.700179 2.143307 3.854358 11.083749 1.081445 3.392794 2.149447 4.556122 6.379353 4.973388 6.337583 7.066226 8.169619 9.493815 10.614218 11.666845 6.565510 4.936331 0.000000 5.574330 12.937463 2.858072 7.013230 4.879761 4.542575 4.686035 4.141101 5.787653 7.049871 5.465301 8.504232 9.468705 9.077008 3.396148 10.796757 10.453082 4.573928 3.845951 2.137443 11.228383 3.391922 1.081304 2.151343 4.198329 6.650103 6.271045 6.843135 6.460988 9.293475 8.566413 11.576433 11.001120 5.038615 2.456335 4.290532 0.000000 5.274615 13.748970 4.486572 6.950926 3.102406 5.278282 2.088115 2.142036 4.436340 7.972575 5.311203 9.383259 10.122794 10.135120 4.372160 11.452635 11.464355 3.118021 4.282727 4.203370 12.056810 4.049281 3.941035 3.859884 1.078924 5.068424 4.576741 7.866992 7.841107 9.774874 9.798170 12.098914 12.118100 4.148632 4.740410 4.484444 4.310392 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3936399 0.0628180 0.0596552 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 10.438928 0.000000 5.422567 14.755641 0.000000 4.591937 6.873633 8.506433 0.000000 4.266632 10.741979 5.970601 3.905960 0.000000 3.055088 8.919799 5.961814 2.654164 3.021390 0.000000 4.209516 11.963174 5.106905 5.090371 1.360154 3.793251 0.000000 6.032608 12.252169 5.801734 5.667229 2.187744 4.513863 2.257845 0.000000 3.625558 9.575212 6.727247 2.734266 1.455380 2.512662 2.458693 3.606203 0.000000 4.906845 6.052997 8.725841 1.849235 5.227478 2.882862 6.311460 6.797878 4.210478 0.000000 3.376594 8.537893 6.778328 1.768058 2.489500 1.270925 3.525314 4.329982 1.529648 2.801423 0.000000 6.191092 4.549564 10.220411 2.736388 6.511351 4.378714 7.660761 8.075786 5.412388 1.503451 4.145361 0.000000 6.426734 4.023128 10.944210 3.528895 7.353975 5.232318 8.422226 9.109061 6.102421 2.520699 4.948544 1.398554 0.000000 7.407731 4.022946 11.045095 3.517944 7.137513 5.223418 8.381195 8.450523 6.185898 2.520886 4.972098 1.398653 2.408747 0.000000 2.745781 10.290962 4.558477 3.991335 2.950889 1.404678 3.228920 4.105639 2.970528 4.239870 2.355376 5.742602 6.544612 6.584747 0.000000 7.776843 2.730812 12.330782 4.715245 8.605134 6.593330 9.715579 10.325783 7.344669 3.805999 6.257029 2.428997 1.392730 2.790967 7.922230 0.000000 8.611622 2.730608 12.421157 4.706448 8.418844 6.586063 9.679264 9.744423 7.414185 3.806048 6.275445 2.428987 2.790924 1.392654 7.955593 2.428561 0.000000 5.424959 10.959131 6.329855 4.380611 1.346648 3.583724 2.212671 1.323599 2.526296 5.603777 3.181876 6.828741 7.850531 7.211912 3.553622 9.042767 8.489087 0.000000 1.762423 11.022312 4.012718 4.792540 3.550791 2.460056 3.381441 4.838436 3.476436 5.070410 3.185316 6.531535 7.102359 7.547171 1.402369 8.494449 8.872651 4.450417 0.000000 4.032336 11.090437 4.020662 4.922470 3.308060 2.426349 3.463281 3.641236 3.831498 5.096383 3.347002 6.574888 7.541461 7.208505 1.401030 8.883709 8.600467 3.428416 2.398768 0.000000 8.752788 1.767162 12.993063 5.184149 9.061039 7.154487 10.265782 10.592619 7.906671 4.285835 6.806555 2.782407 2.396067 2.396047 8.524065 1.391091 1.391087 9.307490 9.271116 9.332655 0.000000 2.712716 12.378216 2.723019 6.151902 4.305450 3.734872 3.729892 5.128652 4.569397 6.410349 4.487323 7.880375 8.456537 8.866415 2.441581 9.848072 10.205008 5.091698 1.391093 2.788054 10.625952 0.000000 4.540374 12.438665 2.733418 6.247674 4.088803 3.706480 3.786764 3.986676 4.834767 6.428857 4.595758 7.915003 8.831229 8.575002 2.433067 10.188314 9.965184 4.200574 2.778157 1.387724 10.679117 2.424319 0.000000 4.002571 13.017092 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12.962038 5.504494 9.343156 7.348935 10.395177 11.161043 8.018856 4.675876 7.000425 3.411576 2.156310 3.873834 8.634615 1.082881 3.408052 9.878926 9.073679 9.677033 2.154015 10.411742 10.946404 11.262831 11.385588 7.830948 8.189576 4.756916 5.498720 2.474955 4.958715 0.000000 9.547505 2.869537 13.113792 5.490843 9.037346 7.337208 10.334707 10.193331 8.130998 4.675812 7.029287 3.411458 3.873747 2.156063 8.688589 3.408074 1.082835 8.966646 9.693180 9.212716 2.154073 11.003355 10.576345 11.385948 10.910427 7.838373 8.816581 5.504336 4.759851 4.958577 2.474596 4.299794 0.000000 5.969061 10.250561 7.166016 4.012931 2.134458 3.676404 3.239838 2.154084 2.851543 5.197588 3.188194 6.292872 7.405836 6.498790 3.980433 8.517720 7.734808 1.079262 5.070054 3.851292 8.643365 5.856555 4.813374 5.723245 3.162400 2.930258 3.860568 5.727842 4.862731 7.562250 5.891560 9.411513 8.126653 0.000000 4.886088 10.737165 4.878219 4.803762 3.491628 2.629523 3.932238 3.524315 4.055497 4.920940 3.448167 6.323980 7.433886 6.760336 2.141531 8.715439 8.143652 3.233744 3.378581 1.083248 9.006986 3.871279 2.144951 3.379824 3.893458 4.885371 4.660374 5.001739 4.240872 7.432577 6.180628 9.589217 8.653501 3.386691 0.000000 2.839148 12.999787 2.869950 6.875160 5.067347 4.608164 4.343247 5.965398 5.240180 7.147014 5.268861 8.574675 9.015551 9.646508 3.418307 10.395368 10.951454 5.968862 2.150792 3.869740 11.269219 1.081704 3.407345 2.156017 4.985947 6.285959 4.696133 6.496962 7.134067 8.398251 9.566751 10.871482 11.798425 6.785894 4.952948 0.000000 5.622776 13.110176 2.878719 7.033005 4.739710 4.573013 4.428607 4.135520 5.650177 7.183924 5.437376 8.638923 9.639698 9.175186 3.411575 10.969775 10.560522 4.576653 3.860571 2.147865 11.366288 3.404679 1.082427 2.155624 4.018152 6.598400 5.937364 7.044388 6.571437 9.486356 8.626140 11.774488 11.092119 5.130867 2.474947 4.302271 0.000000 5.882011 13.816600 4.632613 6.992569 3.134323 5.435918 2.100253 2.156563 4.481898 8.097324 5.406466 9.481446 10.354885 10.077387 4.572893 11.652275 11.403906 3.145225 4.704266 4.185542 12.113222 4.476451 3.902230 4.053526 1.079150 5.079337 4.593847 8.117589 7.865815 10.131922 9.620584 12.384038 11.967387 4.175557 4.559293 5.025234 4.082953 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3840217 0.0616577 0.0580689 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= 655 655 655 655 655 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 2579.0761241337 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 -0.0453236134 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 2606.4213948976 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 -0.0493581451 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 2600.2237499241 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 -0.0472220321 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 2598.0490630960 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 -0.0474039309 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 2598.1414849443 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 -0.0476147802 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 2598.1545245754 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 -0.0476458457 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 2596.6744974980 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 -0.0474637418 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 2593.9141451736 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 -0.0472441380 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 2593.5980814398 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 -0.0472421905 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 2595.4259988843 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 -0.0473749600 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 2595.2842491651 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 -0.0473772114 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 2596.0526445190 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 -0.0474443313 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 2595.9775003703 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 -0.0474332759 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 2596.2065458372 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 -0.0474506072 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 2594.0038085438 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 -0.0472420417 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 2594.4577558750 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 -0.0472894202 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 2595.4587604936 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 -0.0473812331 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 2594.4855516357 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 -0.0472870286 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 2594.3517694853 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 -0.0472747558 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 2594.9367926903 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 -0.0473308568 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 2594.3658137155 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 -0.0472766844 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 2594.4073344019 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 -0.0472786037 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 2594.8374482853 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 -0.0473210301 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 2595.0673741833 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 -0.0473432604 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 2594.3722015199 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 -0.0472756826 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 2594.4012611859 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 -0.0472781986 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 2594.8734064803 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 -0.0473242745 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 2594.9991718692 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 -0.0473365809 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 2594.3728117900 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 -0.0472762991 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 2594.4001717591 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 -0.0472788147 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 2594.8588726428 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 -0.0473230247 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 2594.9813278860 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 -0.0473348559 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 2594.3745990384 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 -0.0472767621 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 2594.4029239608 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 -0.0472793334 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 2594.8649946729 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 -0.0473236730 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 2594.9883188439 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 -0.0473355363 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 2594.3737933227 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 -0.0472767098 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 2594.4048521948 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 -0.0472795475 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 2594.8647281904 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 -0.0473236537 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 2594.9873676219 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 -0.0473354448 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 2594.3738353829 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 -0.0472767357 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 2594.4054077041 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 -0.0472796143 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= 1.41D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 8.59D-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= 652 652 652 652 652 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.20556144540 -2653.41894635250 -0.213384907100 -2653.74414287840 -0.325196525902 -2653.77668402476 -0.032541146355 -2653.80017924831 -0.023495223549 -2653.80072168206 -0.000542433751 -2653.80082644330 -0.000104761240 -2653.80083540534 -0.000008962043 -2653.80083649643 -0.000001091089 -2653.80083669805 -0.000000201616 -2653.80083670773 -0.000000009689 -2653.80083670967 -0.000000001939 -2653.80083670972 -0.000000000047 -2653.80083670973 -0.000000000014 -2653.80083670948 0.000000000252 -2653.80083671 15 2.646992590962e+03 -1.151317560796e+04 3.586526623363e+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. -1.29460428e+00 5.44770790e-01 -2.28395283e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006810574 0.003950207 0.012997142 0.015520630 -0.001017095 0.000438832 -0.013900012 0.005725786 -0.001275424 0.005734981 -0.007837753 0.004462548 0.011150062 -0.003458875 -0.000282768 0.002922442 0.005146017 -0.007215236 -0.005520218 0.010223556 0.014581189 -0.010211668 -0.005528243 -0.009730842 0.005601920 -0.001185137 0.006133261 0.001490479 0.005698736 -0.004088802 0.000463843 -0.003656308 0.003113607 -0.002082587 0.000948715 -0.000642071 -0.001400240 0.003091558 0.003436958 -0.001601346 -0.001886189 -0.004068593 -0.001469309 -0.000201000 -0.001498530 0.001580189 0.002300629 0.004204430 0.001443731 -0.002896238 -0.003934336 0.011578228 -0.008773622 -0.008347709 -0.003888694 0.000526581 -0.004785688 0.000413924 -0.001425085 -0.005019218 -0.007688335 0.000411787 -0.000125483 -0.002113315 0.003288840 0.003599354 -0.001414608 -0.001753595 -0.004828375 0.006861266 -0.002840734 0.000957213 -0.018174580 0.001711315 0.001816765 -0.000015052 -0.000907031 -0.000633207 -0.000679179 0.000951103 0.000120985 -0.000547344 -0.000088076 0.001107464 -0.000747086 -0.000834357 -0.000210631 -0.000984426 0.000514788 0.000604153 -0.001036326 -0.000435264 -0.000738832 0.001115414 0.000241823 0.000472968 0.001065751 -0.000334952 -0.000452050 0.000579703 0.000572375 0.000258052 0.000751847 -0.000861438 -0.000183485 -0.000170010 0.000149708 0.000295529 -0.001109173 0.000031378 -0.000498811 -0.000331475 0.000436090 -0.000040359 0.018174580 0.004901527 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80555600801 -2653.80556294344 -0.000006935433 -2653.80556296661 -0.000000023161 -2653.80556301651 -0.000000049900 -2653.80556301933 -0.000000002829 -2653.80556302014 -0.000000000808 -2653.80556302018 -0.000000000034 -2653.80556302024 -0.000000000067 -2653.80556302015 0.000000000090 -2653.80556302 9 2.646214491381e+03 -1.144934908527e+04 3.554979076112e+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) PT403386.100S Fri Jul 23 05:33:30 2021 -1.23800775e+00 3.22998575e-01 -5.61727307e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.805563 4.399E-9 6.515E-6 -20.5560469,5.8610769,14.69497,-0.0346514,-0.3647696,1.8657876 C01 [X(C17H13Cl3N4S1)] 1.2030976 -0.4231016 -0.1169953 0.000003610 -0.000008588 0.000013169 -0.000000599 -0.000004809 -0.000006877 0.000001394 0.000008210 0.000017174 -0.000000774 -0.000004380 -0.000005643 -0.000002201 -0.000002398 -0.000007436 -0.000004090 -0.000000643 0.000002020 0.000000601 -0.000005077 -0.000005068 -0.000003436 0.000005170 -0.000011409 0.000000114 -0.000007594 -0.000005561 0.000000027 -0.000000149 0.000001246 0.000002079 -0.000001924 -0.000001306 0.000000102 -0.000001325 -0.000001253 0.000001798 -0.000006738 0.000001934 -0.000001662 0.000003696 -0.000005225 0.000004813 0.000002297 0.000007062 0.000000452 -0.000007970 0.000000356 -0.000000855 0.000002566 -0.000007023 -0.000001073 0.000004313 -0.000013010 0.000000775 -0.000001789 0.000011449 -0.000001213 0.000009859 0.000005107 -0.000000647 -0.000003915 -0.000005021 0.000002207 -0.000000428 0.000014591 0.000000739 0.000010275 0.000008490 0.000001417 0.000006245 0.000013344 -0.000001595 0.000000574 -0.000008841 -0.000000405 -0.000009240 -0.000011443 0.000000557 -0.000011735 -0.000003538 0.000001222 -0.000002176 0.000006521 -0.000000359 0.000006316 0.000000900 0.000001966 -0.000010647 0.000005295 -0.000002108 0.000007884 -0.000007817 0.000002235 -0.000012676 0.000002365 -0.000002309 0.000005886 -0.000010754 -0.000002986 0.000005060 -0.000014737 -0.000001157 0.000012924 0.000001690 0.000003393 -0.000004304 0.000018212 -0.000000843 0.000016024 0.000007545 -0.000001188 0.000001205 -0.000006509 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-DEPAZ23 PAULAPLA Optimization imibenconazole_cis CONF113 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 CONF113 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/CONF113/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 1.7624 1.7672 1.7644 1.8492 1.7681 1.3602 1.4554 1.3466 1.2709 1.4047 1.32 1.3236 1.3634 1.5296 1.0913 1.0908 1.5035 1.0898 1.0895 1.3986 1.3987 1.3927 1.0848 1.3927 1.0849 1.4024 1.401 1.3911 1.0829 1.3911 1.0828 1.0793 1.3911 1.3877 1.0832 1.3879 1.0817 1.3916 1.0824 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.4874 121.6428 109.6593 128.6957 123.2837 102.7062 103.0421 112.9993 108.9726 107.2876 110.5877 109.0267 107.7855 108.9725 107.2787 107.4614 112.0524 111.9417 108.9244 120.8315 111.8186 127.3413 120.5514 120.5595 118.8864 120.9655 119.7731 119.2612 120.9629 119.7798 119.257 122.4188 119.7175 117.6664 118.7932 120.6422 120.5645 118.7971 120.6288 120.5739 110.0274 122.8709 127.0995 119.9327 118.206 121.8612 121.4901 118.5325 119.9639 119.2099 119.1953 121.5946 118.5192 120.3508 121.1274 118.9839 120.3042 120.7119 119.013 119.5493 121.4376 114.5647 121.8625 123.5727 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 177.9418 56.4265 -60.5677 5.7559 -173.251 179.3905 -0.1187 -116.4064 120.235 3.7937 63.0014 -60.3572 -176.7986 0.1712 179.666 -179.2934 0.2014 -175.9423 2.8981 77.8593 -107.3674 0.0306 -179.853 -0.1411 -179.6091 0.0681 179.9495 -136.2171 44.8555 -13.756 167.3166 104.5828 -74.3446 -90.2301 89.164 28.3339 -152.2719 151.0471 -29.5588 179.6434 -0.5597 0.2393 -179.9638 -179.5829 0.619 -0.1788 -179.9769 -0.186 179.6679 -179.984 -0.1301 0.0673 -179.7609 179.8664 0.0382 -3.4692 176.5174 -178.3441 1.6425 -177.4512 3.8883 -2.4324 178.9072 179.8997 0.071 0.0457 -179.783 -179.8411 -0.0124 -0.0128 179.8159 -179.9885 -0.5658 0.0247 179.4474 1.5373 -178.3771 -179.8211 0.2645 179.0813 -0.9916 -0.3368 179.5904 -179.8451 0.2281 0.069 -179.8578 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00095 0.00174 0.00425 0.00721 0.00914 0.01124 0.01580 0.01702 0.01703 0.01719 0.01727 0.01851 0.01973 0.02007 0.02216 0.02278 0.02341 0.02446 0.02584 0.02641 0.02657 0.02693 0.02880 0.02904 0.02984 0.03024 0.03627 0.03906 0.04816 0.05098 0.05275 0.05765 0.06246 0.07257 0.07971 0.08559 0.09038 0.10928 0.11199 0.11229 0.11520 0.11685 0.11689 0.11819 0.12182 0.12555 0.12654 0.13055 0.14566 0.15230 0.15283 0.15529 0.16357 0.17064 0.17643 0.17776 0.17839 0.18361 0.18926 0.19316 0.19437 0.19612 0.20388 0.20986 0.22859 0.23203 0.24411 0.24791 0.25091 0.25237 0.25330 0.26504 0.29212 0.30975 0.32249 0.32533 0.33798 0.33984 0.34486 0.34703 0.35453 0.35524 0.35768 0.35822 0.36009 0.36157 0.36195 0.36362 0.36922 0.36959 0.37141 0.37640 0.40446 0.41153 0.42013 0.42059 0.44320 0.44433 0.46299 0.46329 0.46386 0.47183 0.50143 0.50404 0.50837 0.55152 0.56066 0.78449 Angle between quadratic step and forces= 79.53 degrees. 1 2 0.00037060 0.00000006 0.00000003 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 3.33050 3.33945 3.33431 3.49455 3.34114 2.57032 2.75027 2.54480 2.40170 2.65446 2.49453 2.50124 2.57649 2.89062 2.06235 2.06124 2.84111 2.05946 2.05882 2.64288 2.64307 2.63188 2.05006 2.63174 2.05017 2.65009 2.64756 2.62878 2.04635 2.62877 2.04626 2.03951 2.62878 2.62242 2.04704 2.62270 2.04412 2.62970 2.04549 2.03930 1.77129 2.12307 1.91392 2.24616 2.15171 1.79256 1.79842 1.97221 1.90193 1.87252 1.93012 1.90287 1.88121 1.90193 1.87237 1.87556 1.95568 1.95375 1.90109 2.10891 1.95160 2.22253 2.10402 2.10416 2.07496 2.11125 2.09043 2.08150 2.11120 2.09055 2.08143 2.13661 2.08946 2.05367 2.07333 2.10560 2.10425 2.07340 2.10537 2.10441 1.92034 2.14450 2.21830 2.09322 2.06308 2.12688 2.12040 2.06878 2.09377 2.08061 2.08035 2.12223 2.06855 2.10052 2.11407 2.07666 2.09970 2.10682 2.07717 2.08653 2.11949 1.99953 2.12690 2.15675 3.10567 0.98483 -1.05711 0.10046 -3.02380 3.13095 -0.00207 -2.03167 2.09850 0.06621 1.09958 -1.05343 -3.08572 0.00299 3.13576 -3.12926 0.00352 -3.07077 0.05058 1.35890 -1.87392 0.00053 -3.13903 -0.00246 -3.13477 0.00119 3.14071 -2.37744 0.78288 -0.24009 2.92023 1.82531 -1.29756 -1.57481 1.55621 0.49452 -2.65765 2.63627 -0.51590 3.13537 -0.00977 0.00418 -3.14096 -3.13431 0.01080 -0.00312 -3.14119 -0.00325 3.13580 -3.14131 -0.00227 0.00117 -3.13742 3.13926 0.00067 -0.06055 3.08081 -3.11269 0.02867 -3.09711 0.06786 -0.04245 3.12252 3.13984 0.00124 0.00080 -3.13780 -3.13882 -0.00022 -0.00022 3.13838 -3.14139 -0.00987 0.00043 3.13195 0.02683 -3.11327 -3.13847 0.00462 3.12556 -0.01731 -0.00588 3.13444 -3.13889 0.00398 0.00120 -3.13911 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00000 0.00000 -0.00005 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00004 -0.00005 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 0.00001 -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 0.00018 0.00017 0.00018 -0.00005 -0.00010 0.00001 0.00001 -0.00020 -0.00020 -0.00022 -0.00019 -0.00019 -0.00021 -0.00001 -0.00000 -0.00002 -0.00001 -0.00003 0.00004 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00029 0.00023 0.00029 0.00023 0.00032 0.00026 -0.00016 -0.00015 -0.00015 -0.00014 -0.00015 -0.00015 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 0.00006 0.00003 0.00004 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00000 0.00000 -0.00005 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00004 -0.00005 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 0.00001 -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 0.00018 0.00017 0.00018 -0.00005 -0.00010 0.00001 0.00001 -0.00020 -0.00020 -0.00022 -0.00019 -0.00019 -0.00021 -0.00001 -0.00000 -0.00002 -0.00001 -0.00003 0.00004 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00029 0.00023 0.00029 0.00023 0.00032 0.00026 -0.00016 -0.00015 -0.00015 -0.00014 -0.00015 -0.00015 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 0.00006 0.00003 0.00004 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00001 3.33050 3.33945 3.33431 3.49455 3.34113 2.57032 2.75028 2.54480 2.40170 2.65445 2.49453 2.50124 2.57649 2.89062 2.06235 2.06124 2.84111 2.05946 2.05882 2.64288 2.64307 2.63188 2.05006 2.63173 2.05017 2.65010 2.64757 2.62878 2.04635 2.62877 2.04626 2.03951 2.62879 2.62242 2.04704 2.62270 2.04413 2.62970 2.04549 2.03930 1.77128 2.12307 1.91392 2.24616 2.15168 1.79256 1.79842 1.97216 1.90194 1.87251 1.93014 1.90289 1.88122 1.90194 1.87237 1.87555 1.95568 1.95375 1.90109 2.10891 1.95164 2.22248 2.10402 2.10416 2.07496 2.11124 2.09043 2.08150 2.11120 2.09055 2.08142 2.13662 2.08946 2.05366 2.07333 2.10560 2.10425 2.07340 2.10537 2.10441 1.92034 2.14451 2.21830 2.09322 2.06308 2.12688 2.12040 2.06878 2.09377 2.08061 2.08035 2.12223 2.06855 2.10052 2.11407 2.07666 2.09970 2.10682 2.07717 2.08653 2.11949 1.99953 2.12690 2.15675 3.10585 0.98500 -1.05693 0.10041 -3.02390 3.13097 -0.00207 -2.03188 2.09830 0.06600 1.09939 -1.05362 -3.08592 0.00298 3.13576 -3.12928 0.00350 -3.07080 0.05062 1.35888 -1.87392 0.00053 -3.13903 -0.00246 -3.13477 0.00119 3.14071 -2.37714 0.78311 -0.23980 2.92045 1.82564 -1.29730 -1.57497 1.55606 0.49437 -2.65779 2.63612 -0.51605 3.13538 -0.00976 0.00418 -3.14096 -3.13432 0.01080 -0.00312 -3.14119 -0.00325 3.13579 -3.14131 -0.00227 0.00117 -3.13742 3.13926 0.00067 -0.06049 3.08084 -3.11265 0.02868 -3.09713 0.06785 -0.04246 3.12252 3.13984 0.00124 0.00079 -3.13780 -3.13881 -0.00021 -0.00022 3.13838 -3.14143 -0.00990 0.00042 3.13196 0.02683 -3.11327 -3.13848 0.00461 3.12556 -0.01731 -0.00588 3.13443 -3.13889 0.00399 0.00120 -3.13911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001448 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.480637e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 1.7624 1.7672 1.7644 1.8492 1.7681 1.3602 1.4554 1.3466 1.2709 1.4047 1.32 1.3236 1.3634 1.5296 1.0913 1.0908 1.5035 1.0898 1.0895 1.3986 1.3987 1.3927 1.0848 1.3927 1.0849 1.4024 1.401 1.3911 1.0829 1.3911 1.0828 1.0793 1.3911 1.3877 1.0832 1.3879 1.0817 1.3916 1.0824 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.4874 121.6428 109.6593 128.6957 123.2837 102.7062 103.0421 112.9993 108.9726 107.2876 110.5877 109.0267 107.7855 108.9725 107.2787 107.4614 112.0524 111.9417 108.9244 120.8315 111.8186 127.3413 120.5514 120.5595 118.8864 120.9655 119.7731 119.2612 120.9629 119.7798 119.257 122.4188 119.7175 117.6664 118.7932 120.6422 120.5645 118.7971 120.6288 120.5739 110.0274 122.8709 127.0995 119.9327 118.206 121.8612 121.4901 118.5325 119.9639 119.2099 119.1953 121.5946 118.5192 120.3508 121.1274 118.9839 120.3042 120.7119 119.013 119.5493 121.4376 114.5647 121.8625 123.5727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 177.9418 56.4265 -60.5677 5.7559 -173.251 179.3905 -0.1187 -116.4064 120.235 3.7937 63.0014 -60.3572 -176.7986 0.1712 179.666 -179.2934 0.2014 -175.9423 2.8981 77.8593 -107.3674 0.0306 -179.853 -0.1411 -179.6091 0.0681 179.9495 -136.2171 44.8555 -13.756 167.3166 104.5828 -74.3446 -90.2301 89.164 28.3339 -152.2719 151.0471 -29.5588 179.6434 -0.5597 0.2393 -179.9638 -179.5829 0.619 -0.1788 -179.9769 -0.186 179.6679 -179.984 -0.1301 0.0673 -179.7609 179.8664 0.0382 -3.4692 176.5174 -178.3441 1.6425 -177.4512 3.8883 -2.4324 178.9072 179.8997 0.071 0.0457 -179.783 -179.8411 -0.0124 -0.0128 179.8159 -179.9885 -0.5658 0.0247 179.4474 1.5373 -178.3771 -179.8211 0.2645 179.0813 -0.9916 -0.3368 179.5904 -179.8451 0.2281 0.069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2594.4054077041 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 -0.0472796143 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.438928 0.000000 5.422567 14.755641 0.000000 4.591937 6.873633 8.506433 0.000000 4.266632 10.741979 5.970601 3.905960 0.000000 3.055088 8.919799 5.961814 2.654164 3.021390 0.000000 4.209516 11.963174 5.106905 5.090371 1.360154 3.793251 0.000000 6.032608 12.252169 5.801734 5.667229 2.187744 4.513863 2.257845 0.000000 3.625558 9.575212 6.727247 2.734266 1.455380 2.512662 2.458693 3.606203 0.000000 4.906845 6.052997 8.725841 1.849235 5.227478 2.882862 6.311460 6.797878 4.210478 0.000000 3.376594 8.537893 6.778328 1.768058 2.489500 1.270925 3.525314 4.329982 1.529648 2.801423 0.000000 6.191092 4.549564 10.220411 2.736388 6.511351 4.378714 7.660761 8.075786 5.412388 1.503451 4.145361 0.000000 6.426734 4.023128 10.944210 3.528895 7.353975 5.232318 8.422226 9.109061 6.102421 2.520699 4.948544 1.398554 0.000000 7.407731 4.022946 11.045095 3.517944 7.137513 5.223418 8.381195 8.450523 6.185898 2.520886 4.972098 1.398653 2.408747 0.000000 2.745781 10.290962 4.558477 3.991335 2.950889 1.404678 3.228920 4.105639 2.970528 4.239870 2.355376 5.742602 6.544612 6.584747 0.000000 7.776843 2.730812 12.330782 4.715245 8.605134 6.593330 9.715579 10.325783 7.344669 3.805999 6.257029 2.428997 1.392730 2.790967 7.922230 0.000000 8.611622 2.730608 12.421157 4.706448 8.418844 6.586063 9.679264 9.744423 7.414185 3.806048 6.275445 2.428987 2.790924 1.392654 7.955593 2.428561 0.000000 5.424959 10.959131 6.329855 4.380611 1.346648 3.583724 2.212671 1.323599 2.526296 5.603777 3.181876 6.828741 7.850531 7.211912 3.553622 9.042767 8.489087 0.000000 1.762423 11.022312 4.012718 4.792540 3.550791 2.460056 3.381441 4.838436 3.476436 5.070410 3.185316 6.531535 7.102359 7.547171 1.402369 8.494449 8.872651 4.450417 0.000000 4.032336 11.090437 4.020662 4.922470 3.308060 2.426349 3.463281 3.641236 3.831498 5.096383 3.347002 6.574888 7.541461 7.208505 1.401030 8.883709 8.600467 3.428416 2.398768 0.000000 8.752788 1.767162 12.993063 5.184149 9.061039 7.154487 10.265782 10.592619 7.906671 4.285835 6.806555 2.782407 2.396067 2.396047 8.524065 1.391091 1.391087 9.307490 9.271116 9.332655 0.000000 2.712716 12.378216 2.723019 6.151902 4.305450 3.734872 3.729892 5.128652 4.569397 6.410349 4.487323 7.880375 8.456537 8.866415 2.441581 9.848072 10.205008 5.091698 1.391093 2.788054 10.625952 0.000000 4.540374 12.438665 2.733418 6.247674 4.088803 3.706480 3.786764 3.986676 4.834767 6.428857 4.595758 7.915003 8.831229 8.575002 2.433067 10.188314 9.965184 4.200574 2.778157 1.387724 10.679117 2.424319 0.000000 4.002571 13.017092 1.764442 6.753689 4.513871 4.197397 3.897059 4.724726 5.128131 6.976119 5.040690 8.474591 9.220503 9.304941 2.794140 10.606772 10.680840 4.960045 2.388498 2.394530 11.252132 1.387871 1.391578 0.000000 5.339433 12.761621 4.993702 5.953971 2.093415 4.551846 1.320049 1.363422 3.494532 7.108462 4.417671 8.463484 9.357105 9.035141 3.874270 10.635640 10.350701 2.103644 4.213129 3.612528 11.067387 4.302984 3.690359 4.033323 0.000000 4.529519 9.235743 7.766243 2.662326 2.083737 3.359237 3.158943 4.012823 1.091350 4.413579 2.169081 5.388417 6.040917 6.047432 4.013063 7.164241 7.169065 2.851394 4.554558 4.807975 7.648810 5.650056 5.845189 6.194031 4.075625 0.000000 2.959112 10.010349 6.533615 3.327688 2.061889 2.928658 2.496864 4.219390 1.090762 4.692135 2.148829 5.885137 6.371627 6.825148 3.146772 7.632536 8.017563 3.353664 3.186244 4.197496 8.354713 4.219847 5.022755 5.014562 3.755327 1.762962 0.000000 4.176353 6.542493 8.279340 2.409266 5.384994 2.744246 6.298268 7.073725 4.325203 1.089819 2.909746 2.162967 2.685545 3.392425 3.950225 4.058666 4.561255 5.953147 4.536173 4.966193 4.804268 5.859929 6.201503 6.563743 7.193727 4.706793 4.577721 0.000000 5.240760 6.540603 8.377186 2.411579 5.178540 2.735979 6.268791 6.454643 4.425179 1.089480 2.950344 2.161351 3.387302 2.688407 4.001390 4.556810 4.060038 5.337373 5.039338 4.588663 4.802477 6.291241 5.931019 6.651240 6.894403 4.728763 5.048354 1.773366 0.000000 5.725591 4.874014 10.519646 3.594657 7.199103 5.041182 8.146937 9.089215 5.882839 2.724471 4.790772 2.153983 1.084846 3.394117 6.256631 2.143272 3.875762 7.864932 6.611836 7.382864 3.378342 7.943935 8.601983 8.832240 9.178197 5.912415 5.970760 2.481264 3.709887 0.000000 7.548404 4.873743 10.705951 3.576032 6.800130 5.024856 8.071590 7.874411 6.036796 2.724880 4.834442 2.154189 3.394198 1.084902 6.331352 3.875858 2.143205 6.686990 7.438700 6.764042 3.378338 8.704286 8.126715 8.988733 8.584293 5.924951 6.806328 3.716925 2.488581 4.294081 0.000000 8.181453 2.869725 12.962038 5.504494 9.343156 7.348935 10.395177 11.161043 8.018856 4.675876 7.000425 3.411576 2.156310 3.873834 8.634615 1.082881 3.408052 9.878926 9.073679 9.677033 2.154015 10.411742 10.946404 11.262831 11.385588 7.830948 8.189576 4.756916 5.498720 2.474955 4.958715 0.000000 9.547505 2.869537 13.113792 5.490843 9.037346 7.337208 10.334707 10.193331 8.130998 4.675812 7.029287 3.411458 3.873747 2.156063 8.688589 3.408074 1.082835 8.966646 9.693180 9.212716 2.154073 11.003355 10.576345 11.385948 10.910427 7.838373 8.816581 5.504336 4.759851 4.958577 2.474596 4.299794 0.000000 5.969061 10.250561 7.166016 4.012931 2.134458 3.676404 3.239838 2.154084 2.851543 5.197588 3.188194 6.292872 7.405836 6.498790 3.980433 8.517720 7.734808 1.079262 5.070054 3.851292 8.643365 5.856555 4.813374 5.723245 3.162400 2.930258 3.860568 5.727842 4.862731 7.562250 5.891560 9.411513 8.126653 0.000000 4.886088 10.737165 4.878219 4.803762 3.491628 2.629523 3.932238 3.524315 4.055497 4.920940 3.448167 6.323980 7.433886 6.760336 2.141531 8.715439 8.143652 3.233744 3.378581 1.083248 9.006986 3.871279 2.144951 3.379824 3.893458 4.885371 4.660374 5.001739 4.240872 7.432577 6.180628 9.589217 8.653501 3.386691 0.000000 2.839148 12.999787 2.869950 6.875160 5.067347 4.608164 4.343247 5.965398 5.240180 7.147014 5.268861 8.574675 9.015551 9.646508 3.418307 10.395368 10.951454 5.968862 2.150792 3.869740 11.269219 1.081704 3.407345 2.156017 4.985947 6.285959 4.696133 6.496962 7.134067 8.398251 9.566751 10.871482 11.798425 6.785894 4.952948 0.000000 5.622776 13.110176 2.878719 7.033005 4.739710 4.573013 4.428607 4.135520 5.650177 7.183924 5.437376 8.638923 9.639698 9.175186 3.411575 10.969775 10.560522 4.576653 3.860571 2.147865 11.366288 3.404679 1.082427 2.155624 4.018152 6.598400 5.937364 7.044388 6.571437 9.486356 8.626140 11.774488 11.092119 5.130867 2.474947 4.302271 0.000000 5.882011 13.816600 4.632613 6.992569 3.134323 5.435918 2.100253 2.156563 4.481898 8.097324 5.406466 9.481446 10.354885 10.077387 4.572893 11.652275 11.403906 3.145225 4.704266 4.185542 12.113222 4.476451 3.902230 4.053526 1.079150 5.079337 4.593847 8.117589 7.865815 10.131922 9.620584 12.384038 11.967387 4.175557 4.559293 5.025234 4.082953 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3840217 0.0616577 0.0580689 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= 1.41D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 8.59D-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= 652 652 652 652 652 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80556302037 -2653.80556302 1 2.646214490687e+03 -1.144934908645e+04 3.554979077980e+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. 11801 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= 720000000 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= 4.42D+02 7.68D+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= 6.11D+01 1.64D+00. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 4.95D-01 5.62D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 3.25D-03 3.90D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 1.21D-05 2.66D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 2.69D-08 1.22D-05. 66 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 4.47D-11 4.17D-07. 5 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 6.32D-14 1.79D-08. 1 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 4.47D-17 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 756 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 388.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 543.776 -21.875 301.422 -30.351 -50.332 320.835 570.060 -28.044 354.512 -35.228 -69.244 397.523 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT111592.200S Fri Jul 23 07:29:49 2021 -1.23800833e+00 3.22998085e-01 -5.61719008e-02 5.43775539e+02 -2.18751422e+01 3.01421616e+02 -3.03505230e+01 -5.03320034e+01 3.20835492e+02 -11.7336 -0.0016 -0.0012 0.0012 5.1073 10.7442 14.8952 20.6390 24.0401 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 6.1153 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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 CONF113 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 2594.4054077041 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 -0.0472796143 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.438928 0.000000 5.422567 14.755641 0.000000 4.591937 6.873633 8.506433 0.000000 4.266632 10.741979 5.970601 3.905960 0.000000 3.055088 8.919799 5.961814 2.654164 3.021390 0.000000 4.209516 11.963174 5.106905 5.090371 1.360154 3.793251 0.000000 6.032608 12.252169 5.801734 5.667229 2.187744 4.513863 2.257845 0.000000 3.625558 9.575212 6.727247 2.734266 1.455380 2.512662 2.458693 3.606203 0.000000 4.906845 6.052997 8.725841 1.849235 5.227478 2.882862 6.311460 6.797878 4.210478 0.000000 3.376594 8.537893 6.778328 1.768058 2.489500 1.270925 3.525314 4.329982 1.529648 2.801423 0.000000 6.191092 4.549564 10.220411 2.736388 6.511351 4.378714 7.660761 8.075786 5.412388 1.503451 4.145361 0.000000 6.426734 4.023128 10.944210 3.528895 7.353975 5.232318 8.422226 9.109061 6.102421 2.520699 4.948544 1.398554 0.000000 7.407731 4.022946 11.045095 3.517944 7.137513 5.223418 8.381195 8.450523 6.185898 2.520886 4.972098 1.398653 2.408747 0.000000 2.745781 10.290962 4.558477 3.991335 2.950889 1.404678 3.228920 4.105639 2.970528 4.239870 2.355376 5.742602 6.544612 6.584747 0.000000 7.776843 2.730812 12.330782 4.715245 8.605134 6.593330 9.715579 10.325783 7.344669 3.805999 6.257029 2.428997 1.392730 2.790967 7.922230 0.000000 8.611622 2.730608 12.421157 4.706448 8.418844 6.586063 9.679264 9.744423 7.414185 3.806048 6.275445 2.428987 2.790924 1.392654 7.955593 2.428561 0.000000 5.424959 10.959131 6.329855 4.380611 1.346648 3.583724 2.212671 1.323599 2.526296 5.603777 3.181876 6.828741 7.850531 7.211912 3.553622 9.042767 8.489087 0.000000 1.762423 11.022312 4.012718 4.792540 3.550791 2.460056 3.381441 4.838436 3.476436 5.070410 3.185316 6.531535 7.102359 7.547171 1.402369 8.494449 8.872651 4.450417 0.000000 4.032336 11.090437 4.020662 4.922470 3.308060 2.426349 3.463281 3.641236 3.831498 5.096383 3.347002 6.574888 7.541461 7.208505 1.401030 8.883709 8.600467 3.428416 2.398768 0.000000 8.752788 1.767162 12.993063 5.184149 9.061039 7.154487 10.265782 10.592619 7.906671 4.285835 6.806555 2.782407 2.396067 2.396047 8.524065 1.391091 1.391087 9.307490 9.271116 9.332655 0.000000 2.712716 12.378216 2.723019 6.151902 4.305450 3.734872 3.729892 5.128652 4.569397 6.410349 4.487323 7.880375 8.456537 8.866415 2.441581 9.848072 10.205008 5.091698 1.391093 2.788054 10.625952 0.000000 4.540374 12.438665 2.733418 6.247674 4.088803 3.706480 3.786764 3.986676 4.834767 6.428857 4.595758 7.915003 8.831229 8.575002 2.433067 10.188314 9.965184 4.200574 2.778157 1.387724 10.679117 2.424319 0.000000 4.002571 13.017092 1.764442 6.753689 4.513871 4.197397 3.897059 4.724726 5.128131 6.976119 5.040690 8.474591 9.220503 9.304941 2.794140 10.606772 10.680840 4.960045 2.388498 2.394530 11.252132 1.387871 1.391578 0.000000 5.339433 12.761621 4.993702 5.953971 2.093415 4.551846 1.320049 1.363422 3.494532 7.108462 4.417671 8.463484 9.357105 9.035141 3.874270 10.635640 10.350701 2.103644 4.213129 3.612528 11.067387 4.302984 3.690359 4.033323 0.000000 4.529519 9.235743 7.766243 2.662326 2.083737 3.359237 3.158943 4.012823 1.091350 4.413579 2.169081 5.388417 6.040917 6.047432 4.013063 7.164241 7.169065 2.851394 4.554558 4.807975 7.648810 5.650056 5.845189 6.194031 4.075625 0.000000 2.959112 10.010349 6.533615 3.327688 2.061889 2.928658 2.496864 4.219390 1.090762 4.692135 2.148829 5.885137 6.371627 6.825148 3.146772 7.632536 8.017563 3.353664 3.186244 4.197496 8.354713 4.219847 5.022755 5.014562 3.755327 1.762962 0.000000 4.176353 6.542493 8.279340 2.409266 5.384994 2.744246 6.298268 7.073725 4.325203 1.089819 2.909746 2.162967 2.685545 3.392425 3.950225 4.058666 4.561255 5.953147 4.536173 4.966193 4.804268 5.859929 6.201503 6.563743 7.193727 4.706793 4.577721 0.000000 5.240760 6.540603 8.377186 2.411579 5.178540 2.735979 6.268791 6.454643 4.425179 1.089480 2.950344 2.161351 3.387302 2.688407 4.001390 4.556810 4.060038 5.337373 5.039338 4.588663 4.802477 6.291241 5.931019 6.651240 6.894403 4.728763 5.048354 1.773366 0.000000 5.725591 4.874014 10.519646 3.594657 7.199103 5.041182 8.146937 9.089215 5.882839 2.724471 4.790772 2.153983 1.084846 3.394117 6.256631 2.143272 3.875762 7.864932 6.611836 7.382864 3.378342 7.943935 8.601983 8.832240 9.178197 5.912415 5.970760 2.481264 3.709887 0.000000 7.548404 4.873743 10.705951 3.576032 6.800130 5.024856 8.071590 7.874411 6.036796 2.724880 4.834442 2.154189 3.394198 1.084902 6.331352 3.875858 2.143205 6.686990 7.438700 6.764042 3.378338 8.704286 8.126715 8.988733 8.584293 5.924951 6.806328 3.716925 2.488581 4.294081 0.000000 8.181453 2.869725 12.962038 5.504494 9.343156 7.348935 10.395177 11.161043 8.018856 4.675876 7.000425 3.411576 2.156310 3.873834 8.634615 1.082881 3.408052 9.878926 9.073679 9.677033 2.154015 10.411742 10.946404 11.262831 11.385588 7.830948 8.189576 4.756916 5.498720 2.474955 4.958715 0.000000 9.547505 2.869537 13.113792 5.490843 9.037346 7.337208 10.334707 10.193331 8.130998 4.675812 7.029287 3.411458 3.873747 2.156063 8.688589 3.408074 1.082835 8.966646 9.693180 9.212716 2.154073 11.003355 10.576345 11.385948 10.910427 7.838373 8.816581 5.504336 4.759851 4.958577 2.474596 4.299794 0.000000 5.969061 10.250561 7.166016 4.012931 2.134458 3.676404 3.239838 2.154084 2.851543 5.197588 3.188194 6.292872 7.405836 6.498790 3.980433 8.517720 7.734808 1.079262 5.070054 3.851292 8.643365 5.856555 4.813374 5.723245 3.162400 2.930258 3.860568 5.727842 4.862731 7.562250 5.891560 9.411513 8.126653 0.000000 4.886088 10.737165 4.878219 4.803762 3.491628 2.629523 3.932238 3.524315 4.055497 4.920940 3.448167 6.323980 7.433886 6.760336 2.141531 8.715439 8.143652 3.233744 3.378581 1.083248 9.006986 3.871279 2.144951 3.379824 3.893458 4.885371 4.660374 5.001739 4.240872 7.432577 6.180628 9.589217 8.653501 3.386691 0.000000 2.839148 12.999787 2.869950 6.875160 5.067347 4.608164 4.343247 5.965398 5.240180 7.147014 5.268861 8.574675 9.015551 9.646508 3.418307 10.395368 10.951454 5.968862 2.150792 3.869740 11.269219 1.081704 3.407345 2.156017 4.985947 6.285959 4.696133 6.496962 7.134067 8.398251 9.566751 10.871482 11.798425 6.785894 4.952948 0.000000 5.622776 13.110176 2.878719 7.033005 4.739710 4.573013 4.428607 4.135520 5.650177 7.183924 5.437376 8.638923 9.639698 9.175186 3.411575 10.969775 10.560522 4.576653 3.860571 2.147865 11.366288 3.404679 1.082427 2.155624 4.018152 6.598400 5.937364 7.044388 6.571437 9.486356 8.626140 11.774488 11.092119 5.130867 2.474947 4.302271 0.000000 5.882011 13.816600 4.632613 6.992569 3.134323 5.435918 2.100253 2.156563 4.481898 8.097324 5.406466 9.481446 10.354885 10.077387 4.572893 11.652275 11.403906 3.145225 4.704266 4.185542 12.113222 4.476451 3.902230 4.053526 1.079150 5.079337 4.593847 8.117589 7.865815 10.131922 9.620584 12.384038 11.967387 4.175557 4.559293 5.025234 4.082953 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3840217 0.0616577 0.0580689 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= 1.41D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 8.59D-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= 652 652 652 652 652 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80556302015 -2653.80556302 1 2.646214491172e+03 -1.144934908432e+04 3.554979075367e+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. PT976.800S Fri Jul 23 07:30:54 2021 GINC-DEPAZ23 PAULAPLA 23-Jul-2021 0 Wavefunction imibenconazole_cis CONF113 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.805563 RMSD=5.309e-09 Dipole=1.203097,-0.4231019,-0.1169962 Quadrupole=-20.5560468,5.8610775,14.6949693,-0.0346508,-0.3647694,1.8657893 PG=C01 [X(C17H13Cl3N4S1)] 0 -1.5533292595 1.99616854 2.0289443671 0 8.2708166379 -0.4951463758 -0.4712012882 0 -6.220531455 2.2741470622 -0.7177227179 0 1.4947215908 -1.0882904208 0.5185179579 0 -2.2995951626 -1.9942223408 0.7159270647 0 -0.6133372939 0.2875395507 -0.3227711787 0 -3.5238257946 -1.6254835677 1.1799435949 0 -3.7289231704 -2.9645227058 -0.6263707302 0 -1.0726434711 -1.5322435641 1.3478268317 0 2.2631848025 0.2435849961 -0.5087310324 0 -0.2181050611 -0.6594750784 0.4270324247 0 3.7560021089 0.0651716654 -0.503223636 0 4.5429432141 0.6890968064 0.4701186046 0 4.3797842247 -0.737643372 -1.4637512 0 -1.9470146642 0.7255918886 -0.3731293425 0 5.9257176973 0.5238093816 0.4877417439 0 5.7610119113 -0.9156599144 -1.461285317 0 -2.4441000444 -2.7930620073 -0.358519092 0 -2.5056622938 1.5491461849 0.6149544552 0 -2.7336382553 0.4289166373 -1.4938844835 0 6.5168387828 -0.2799393678 -0.4816379178 0 -3.8057795689 2.0343029846 0.5177053001 0 -4.0385953387 0.8876068903 -1.6055490276 0 -4.5616394522 1.6861227829 -0.5929849305 0 -4.345920416 -2.2310817993 0.3433185011 0 -0.5039270245 -2.3973005439 1.6931997273 0 -1.3589514576 -0.9500588459 2.2246683149 0 1.9636312761 1.1985339634 -0.0774008497 0 1.8472903144 0.1632620471 -1.512497525 0 4.074028859 1.3144789223 1.2223873627 0 3.7833117606 -1.2282064108 -2.225709257 0 6.530569002 1.0136773114 1.2406132236 0 6.2387245607 -1.5353240088 -2.2098429513 0 -1.6057606085 -3.2051596027 -0.8990458615 0 -2.3095232546 -0.1912985626 -2.274196108 0 -4.2152663135 2.6607264834 1.2987291825 0 -4.6379104181 0.6250810289 -2.4678418693 0 -5.4176118356 -2.1410205316 0.4323737779 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 CONF113 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 2594.4054077041 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 -0.0472796143 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.438928 0.000000 5.422567 14.755641 0.000000 4.591937 6.873633 8.506433 0.000000 4.266632 10.741979 5.970601 3.905960 0.000000 3.055088 8.919799 5.961814 2.654164 3.021390 0.000000 4.209516 11.963174 5.106905 5.090371 1.360154 3.793251 0.000000 6.032608 12.252169 5.801734 5.667229 2.187744 4.513863 2.257845 0.000000 3.625558 9.575212 6.727247 2.734266 1.455380 2.512662 2.458693 3.606203 0.000000 4.906845 6.052997 8.725841 1.849235 5.227478 2.882862 6.311460 6.797878 4.210478 0.000000 3.376594 8.537893 6.778328 1.768058 2.489500 1.270925 3.525314 4.329982 1.529648 2.801423 0.000000 6.191092 4.549564 10.220411 2.736388 6.511351 4.378714 7.660761 8.075786 5.412388 1.503451 4.145361 0.000000 6.426734 4.023128 10.944210 3.528895 7.353975 5.232318 8.422226 9.109061 6.102421 2.520699 4.948544 1.398554 0.000000 7.407731 4.022946 11.045095 3.517944 7.137513 5.223418 8.381195 8.450523 6.185898 2.520886 4.972098 1.398653 2.408747 0.000000 2.745781 10.290962 4.558477 3.991335 2.950889 1.404678 3.228920 4.105639 2.970528 4.239870 2.355376 5.742602 6.544612 6.584747 0.000000 7.776843 2.730812 12.330782 4.715245 8.605134 6.593330 9.715579 10.325783 7.344669 3.805999 6.257029 2.428997 1.392730 2.790967 7.922230 0.000000 8.611622 2.730608 12.421157 4.706448 8.418844 6.586063 9.679264 9.744423 7.414185 3.806048 6.275445 2.428987 2.790924 1.392654 7.955593 2.428561 0.000000 5.424959 10.959131 6.329855 4.380611 1.346648 3.583724 2.212671 1.323599 2.526296 5.603777 3.181876 6.828741 7.850531 7.211912 3.553622 9.042767 8.489087 0.000000 1.762423 11.022312 4.012718 4.792540 3.550791 2.460056 3.381441 4.838436 3.476436 5.070410 3.185316 6.531535 7.102359 7.547171 1.402369 8.494449 8.872651 4.450417 0.000000 4.032336 11.090437 4.020662 4.922470 3.308060 2.426349 3.463281 3.641236 3.831498 5.096383 3.347002 6.574888 7.541461 7.208505 1.401030 8.883709 8.600467 3.428416 2.398768 0.000000 8.752788 1.767162 12.993063 5.184149 9.061039 7.154487 10.265782 10.592619 7.906671 4.285835 6.806555 2.782407 2.396067 2.396047 8.524065 1.391091 1.391087 9.307490 9.271116 9.332655 0.000000 2.712716 12.378216 2.723019 6.151902 4.305450 3.734872 3.729892 5.128652 4.569397 6.410349 4.487323 7.880375 8.456537 8.866415 2.441581 9.848072 10.205008 5.091698 1.391093 2.788054 10.625952 0.000000 4.540374 12.438665 2.733418 6.247674 4.088803 3.706480 3.786764 3.986676 4.834767 6.428857 4.595758 7.915003 8.831229 8.575002 2.433067 10.188314 9.965184 4.200574 2.778157 1.387724 10.679117 2.424319 0.000000 4.002571 13.017092 1.764442 6.753689 4.513871 4.197397 3.897059 4.724726 5.128131 6.976119 5.040690 8.474591 9.220503 9.304941 2.794140 10.606772 10.680840 4.960045 2.388498 2.394530 11.252132 1.387871 1.391578 0.000000 5.339433 12.761621 4.993702 5.953971 2.093415 4.551846 1.320049 1.363422 3.494532 7.108462 4.417671 8.463484 9.357105 9.035141 3.874270 10.635640 10.350701 2.103644 4.213129 3.612528 11.067387 4.302984 3.690359 4.033323 0.000000 4.529519 9.235743 7.766243 2.662326 2.083737 3.359237 3.158943 4.012823 1.091350 4.413579 2.169081 5.388417 6.040917 6.047432 4.013063 7.164241 7.169065 2.851394 4.554558 4.807975 7.648810 5.650056 5.845189 6.194031 4.075625 0.000000 2.959112 10.010349 6.533615 3.327688 2.061889 2.928658 2.496864 4.219390 1.090762 4.692135 2.148829 5.885137 6.371627 6.825148 3.146772 7.632536 8.017563 3.353664 3.186244 4.197496 8.354713 4.219847 5.022755 5.014562 3.755327 1.762962 0.000000 4.176353 6.542493 8.279340 2.409266 5.384994 2.744246 6.298268 7.073725 4.325203 1.089819 2.909746 2.162967 2.685545 3.392425 3.950225 4.058666 4.561255 5.953147 4.536173 4.966193 4.804268 5.859929 6.201503 6.563743 7.193727 4.706793 4.577721 0.000000 5.240760 6.540603 8.377186 2.411579 5.178540 2.735979 6.268791 6.454643 4.425179 1.089480 2.950344 2.161351 3.387302 2.688407 4.001390 4.556810 4.060038 5.337373 5.039338 4.588663 4.802477 6.291241 5.931019 6.651240 6.894403 4.728763 5.048354 1.773366 0.000000 5.725591 4.874014 10.519646 3.594657 7.199103 5.041182 8.146937 9.089215 5.882839 2.724471 4.790772 2.153983 1.084846 3.394117 6.256631 2.143272 3.875762 7.864932 6.611836 7.382864 3.378342 7.943935 8.601983 8.832240 9.178197 5.912415 5.970760 2.481264 3.709887 0.000000 7.548404 4.873743 10.705951 3.576032 6.800130 5.024856 8.071590 7.874411 6.036796 2.724880 4.834442 2.154189 3.394198 1.084902 6.331352 3.875858 2.143205 6.686990 7.438700 6.764042 3.378338 8.704286 8.126715 8.988733 8.584293 5.924951 6.806328 3.716925 2.488581 4.294081 0.000000 8.181453 2.869725 12.962038 5.504494 9.343156 7.348935 10.395177 11.161043 8.018856 4.675876 7.000425 3.411576 2.156310 3.873834 8.634615 1.082881 3.408052 9.878926 9.073679 9.677033 2.154015 10.411742 10.946404 11.262831 11.385588 7.830948 8.189576 4.756916 5.498720 2.474955 4.958715 0.000000 9.547505 2.869537 13.113792 5.490843 9.037346 7.337208 10.334707 10.193331 8.130998 4.675812 7.029287 3.411458 3.873747 2.156063 8.688589 3.408074 1.082835 8.966646 9.693180 9.212716 2.154073 11.003355 10.576345 11.385948 10.910427 7.838373 8.816581 5.504336 4.759851 4.958577 2.474596 4.299794 0.000000 5.969061 10.250561 7.166016 4.012931 2.134458 3.676404 3.239838 2.154084 2.851543 5.197588 3.188194 6.292872 7.405836 6.498790 3.980433 8.517720 7.734808 1.079262 5.070054 3.851292 8.643365 5.856555 4.813374 5.723245 3.162400 2.930258 3.860568 5.727842 4.862731 7.562250 5.891560 9.411513 8.126653 0.000000 4.886088 10.737165 4.878219 4.803762 3.491628 2.629523 3.932238 3.524315 4.055497 4.920940 3.448167 6.323980 7.433886 6.760336 2.141531 8.715439 8.143652 3.233744 3.378581 1.083248 9.006986 3.871279 2.144951 3.379824 3.893458 4.885371 4.660374 5.001739 4.240872 7.432577 6.180628 9.589217 8.653501 3.386691 0.000000 2.839148 12.999787 2.869950 6.875160 5.067347 4.608164 4.343247 5.965398 5.240180 7.147014 5.268861 8.574675 9.015551 9.646508 3.418307 10.395368 10.951454 5.968862 2.150792 3.869740 11.269219 1.081704 3.407345 2.156017 4.985947 6.285959 4.696133 6.496962 7.134067 8.398251 9.566751 10.871482 11.798425 6.785894 4.952948 0.000000 5.622776 13.110176 2.878719 7.033005 4.739710 4.573013 4.428607 4.135520 5.650177 7.183924 5.437376 8.638923 9.639698 9.175186 3.411575 10.969775 10.560522 4.576653 3.860571 2.147865 11.366288 3.404679 1.082427 2.155624 4.018152 6.598400 5.937364 7.044388 6.571437 9.486356 8.626140 11.774488 11.092119 5.130867 2.474947 4.302271 0.000000 5.882011 13.816600 4.632613 6.992569 3.134323 5.435918 2.100253 2.156563 4.481898 8.097324 5.406466 9.481446 10.354885 10.077387 4.572893 11.652275 11.403906 3.145225 4.704266 4.185542 12.113222 4.476451 3.902230 4.053526 1.079150 5.079337 4.593847 8.117589 7.865815 10.131922 9.620584 12.384038 11.967387 4.175557 4.559293 5.025234 4.082953 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3840217 0.0616577 0.0580689 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= 1.41D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 8.59D-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= 652 652 652 652 652 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80556302015 -2653.80556302 1 2.646214491172e+03 -1.144934908432e+04 3.554979075367e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.1209 300.87 0.0959 0.000 105 106 0.67437 105 110 0.11423 -2653.65412411 2 Singlet-A 4.6198 268.38 0.0209 0.000 102 106 -0.19139 102 109 -0.11548 105 107 0.18717 105 108 0.60510 105 109 0.10690 3 Singlet-A 4.9000 253.03 0.0689 0.000 103 107 -0.12853 104 106 0.11258 105 107 0.64044 105 108 -0.19401 4 Singlet-A 4.9496 250.50 0.3784 0.000 101 107 -0.14057 103 106 0.28883 104 106 0.39415 104 108 0.10764 104 109 -0.12855 105 109 -0.27324 105 110 0.31227 5 Singlet-A 4.9841 248.76 0.0519 0.000 101 107 0.19627 103 106 0.33632 103 107 0.12492 104 106 -0.32282 104 108 -0.10216 104 109 0.19098 105 107 0.17229 105 110 0.35587 6 Singlet-A 5.1130 242.49 0.1078 0.000 102 106 0.18039 103 106 -0.29952 104 106 -0.25008 105 108 0.12705 105 109 -0.29448 105 110 0.17112 105 111 0.31295 105 112 -0.19623 7 Singlet-A 5.1333 241.53 0.0022 0.000 104 106 -0.24679 105 109 -0.37722 105 110 -0.20552 105 111 -0.22284 105 112 0.39964 8 Singlet-A 5.1924 238.78 0.1209 0.000 103 106 -0.33464 104 106 0.13652 105 109 0.12015 105 110 0.30364 105 112 0.44368 105 113 0.12772 9 Singlet-A 5.2408 236.57 0.0126 0.000 103 107 0.40117 103 108 -0.13938 104 106 0.22161 104 107 0.12946 104 108 -0.13159 104 109 0.23570 105 109 -0.30298 105 110 -0.15417 105 111 0.11328 10 Singlet-A 5.2889 234.42 0.0240 0.000 102 106 0.60775 102 110 0.11580 105 108 0.11048 105 109 0.13028 105 111 -0.19949 PT51316.200S Fri Jul 23 08:24:29 2021 GINC-DEPAZ23 PAULAPLA 23-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF113 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.805563 RMSD=5.300e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 -1.5533292595 1.99616854 2.0289443671 0 8.2708166379 -0.4951463758 -0.4712012882 0 -6.220531455 2.2741470622 -0.7177227179 0 1.4947215908 -1.0882904208 0.5185179579 0 -2.2995951626 -1.9942223408 0.7159270647 0 -0.6133372939 0.2875395507 -0.3227711787 0 -3.5238257946 -1.6254835677 1.1799435949 0 -3.7289231704 -2.9645227058 -0.6263707302 0 -1.0726434711 -1.5322435641 1.3478268317 0 2.2631848025 0.2435849961 -0.5087310324 0 -0.2181050611 -0.6594750784 0.4270324247 0 3.7560021089 0.0651716654 -0.503223636 0 4.5429432141 0.6890968064 0.4701186046 0 4.3797842247 -0.737643372 -1.4637512 0 -1.9470146642 0.7255918886 -0.3731293425 0 5.9257176973 0.5238093816 0.4877417439 0 5.7610119113 -0.9156599144 -1.461285317 0 -2.4441000444 -2.7930620073 -0.358519092 0 -2.5056622938 1.5491461849 0.6149544552 0 -2.7336382553 0.4289166373 -1.4938844835 0 6.5168387828 -0.2799393678 -0.4816379178 0 -3.8057795689 2.0343029846 0.5177053001 0 -4.0385953387 0.8876068903 -1.6055490276 0 -4.5616394522 1.6861227829 -0.5929849305 0 -4.345920416 -2.2310817993 0.3433185011 0 -0.5039270245 -2.3973005439 1.6931997273 0 -1.3589514576 -0.9500588459 2.2246683149 0 1.9636312761 1.1985339634 -0.0774008497 0 1.8472903144 0.1632620471 -1.512497525 0 4.074028859 1.3144789223 1.2223873627 0 3.7833117606 -1.2282064108 -2.225709257 0 6.530569002 1.0136773114 1.2406132236 0 6.2387245607 -1.5353240088 -2.2098429513 0 -1.6057606085 -3.2051596027 -0.8990458615 0 -2.3095232546 -0.1912985626 -2.274196108 0 -4.2152663135 2.6607264834 1.2987291825 0 -4.6379104181 0.6250810289 -2.4678418693 0 -5.4176118356 -2.1410205316 0.4323737779 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 CONF113 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 2594.4054077041 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 -0.0472796143 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.438928 0.000000 5.422567 14.755641 0.000000 4.591937 6.873633 8.506433 0.000000 4.266632 10.741979 5.970601 3.905960 0.000000 3.055088 8.919799 5.961814 2.654164 3.021390 0.000000 4.209516 11.963174 5.106905 5.090371 1.360154 3.793251 0.000000 6.032608 12.252169 5.801734 5.667229 2.187744 4.513863 2.257845 0.000000 3.625558 9.575212 6.727247 2.734266 1.455380 2.512662 2.458693 3.606203 0.000000 4.906845 6.052997 8.725841 1.849235 5.227478 2.882862 6.311460 6.797878 4.210478 0.000000 3.376594 8.537893 6.778328 1.768058 2.489500 1.270925 3.525314 4.329982 1.529648 2.801423 0.000000 6.191092 4.549564 10.220411 2.736388 6.511351 4.378714 7.660761 8.075786 5.412388 1.503451 4.145361 0.000000 6.426734 4.023128 10.944210 3.528895 7.353975 5.232318 8.422226 9.109061 6.102421 2.520699 4.948544 1.398554 0.000000 7.407731 4.022946 11.045095 3.517944 7.137513 5.223418 8.381195 8.450523 6.185898 2.520886 4.972098 1.398653 2.408747 0.000000 2.745781 10.290962 4.558477 3.991335 2.950889 1.404678 3.228920 4.105639 2.970528 4.239870 2.355376 5.742602 6.544612 6.584747 0.000000 7.776843 2.730812 12.330782 4.715245 8.605134 6.593330 9.715579 10.325783 7.344669 3.805999 6.257029 2.428997 1.392730 2.790967 7.922230 0.000000 8.611622 2.730608 12.421157 4.706448 8.418844 6.586063 9.679264 9.744423 7.414185 3.806048 6.275445 2.428987 2.790924 1.392654 7.955593 2.428561 0.000000 5.424959 10.959131 6.329855 4.380611 1.346648 3.583724 2.212671 1.323599 2.526296 5.603777 3.181876 6.828741 7.850531 7.211912 3.553622 9.042767 8.489087 0.000000 1.762423 11.022312 4.012718 4.792540 3.550791 2.460056 3.381441 4.838436 3.476436 5.070410 3.185316 6.531535 7.102359 7.547171 1.402369 8.494449 8.872651 4.450417 0.000000 4.032336 11.090437 4.020662 4.922470 3.308060 2.426349 3.463281 3.641236 3.831498 5.096383 3.347002 6.574888 7.541461 7.208505 1.401030 8.883709 8.600467 3.428416 2.398768 0.000000 8.752788 1.767162 12.993063 5.184149 9.061039 7.154487 10.265782 10.592619 7.906671 4.285835 6.806555 2.782407 2.396067 2.396047 8.524065 1.391091 1.391087 9.307490 9.271116 9.332655 0.000000 2.712716 12.378216 2.723019 6.151902 4.305450 3.734872 3.729892 5.128652 4.569397 6.410349 4.487323 7.880375 8.456537 8.866415 2.441581 9.848072 10.205008 5.091698 1.391093 2.788054 10.625952 0.000000 4.540374 12.438665 2.733418 6.247674 4.088803 3.706480 3.786764 3.986676 4.834767 6.428857 4.595758 7.915003 8.831229 8.575002 2.433067 10.188314 9.965184 4.200574 2.778157 1.387724 10.679117 2.424319 0.000000 4.002571 13.017092 1.764442 6.753689 4.513871 4.197397 3.897059 4.724726 5.128131 6.976119 5.040690 8.474591 9.220503 9.304941 2.794140 10.606772 10.680840 4.960045 2.388498 2.394530 11.252132 1.387871 1.391578 0.000000 5.339433 12.761621 4.993702 5.953971 2.093415 4.551846 1.320049 1.363422 3.494532 7.108462 4.417671 8.463484 9.357105 9.035141 3.874270 10.635640 10.350701 2.103644 4.213129 3.612528 11.067387 4.302984 3.690359 4.033323 0.000000 4.529519 9.235743 7.766243 2.662326 2.083737 3.359237 3.158943 4.012823 1.091350 4.413579 2.169081 5.388417 6.040917 6.047432 4.013063 7.164241 7.169065 2.851394 4.554558 4.807975 7.648810 5.650056 5.845189 6.194031 4.075625 0.000000 2.959112 10.010349 6.533615 3.327688 2.061889 2.928658 2.496864 4.219390 1.090762 4.692135 2.148829 5.885137 6.371627 6.825148 3.146772 7.632536 8.017563 3.353664 3.186244 4.197496 8.354713 4.219847 5.022755 5.014562 3.755327 1.762962 0.000000 4.176353 6.542493 8.279340 2.409266 5.384994 2.744246 6.298268 7.073725 4.325203 1.089819 2.909746 2.162967 2.685545 3.392425 3.950225 4.058666 4.561255 5.953147 4.536173 4.966193 4.804268 5.859929 6.201503 6.563743 7.193727 4.706793 4.577721 0.000000 5.240760 6.540603 8.377186 2.411579 5.178540 2.735979 6.268791 6.454643 4.425179 1.089480 2.950344 2.161351 3.387302 2.688407 4.001390 4.556810 4.060038 5.337373 5.039338 4.588663 4.802477 6.291241 5.931019 6.651240 6.894403 4.728763 5.048354 1.773366 0.000000 5.725591 4.874014 10.519646 3.594657 7.199103 5.041182 8.146937 9.089215 5.882839 2.724471 4.790772 2.153983 1.084846 3.394117 6.256631 2.143272 3.875762 7.864932 6.611836 7.382864 3.378342 7.943935 8.601983 8.832240 9.178197 5.912415 5.970760 2.481264 3.709887 0.000000 7.548404 4.873743 10.705951 3.576032 6.800130 5.024856 8.071590 7.874411 6.036796 2.724880 4.834442 2.154189 3.394198 1.084902 6.331352 3.875858 2.143205 6.686990 7.438700 6.764042 3.378338 8.704286 8.126715 8.988733 8.584293 5.924951 6.806328 3.716925 2.488581 4.294081 0.000000 8.181453 2.869725 12.962038 5.504494 9.343156 7.348935 10.395177 11.161043 8.018856 4.675876 7.000425 3.411576 2.156310 3.873834 8.634615 1.082881 3.408052 9.878926 9.073679 9.677033 2.154015 10.411742 10.946404 11.262831 11.385588 7.830948 8.189576 4.756916 5.498720 2.474955 4.958715 0.000000 9.547505 2.869537 13.113792 5.490843 9.037346 7.337208 10.334707 10.193331 8.130998 4.675812 7.029287 3.411458 3.873747 2.156063 8.688589 3.408074 1.082835 8.966646 9.693180 9.212716 2.154073 11.003355 10.576345 11.385948 10.910427 7.838373 8.816581 5.504336 4.759851 4.958577 2.474596 4.299794 0.000000 5.969061 10.250561 7.166016 4.012931 2.134458 3.676404 3.239838 2.154084 2.851543 5.197588 3.188194 6.292872 7.405836 6.498790 3.980433 8.517720 7.734808 1.079262 5.070054 3.851292 8.643365 5.856555 4.813374 5.723245 3.162400 2.930258 3.860568 5.727842 4.862731 7.562250 5.891560 9.411513 8.126653 0.000000 4.886088 10.737165 4.878219 4.803762 3.491628 2.629523 3.932238 3.524315 4.055497 4.920940 3.448167 6.323980 7.433886 6.760336 2.141531 8.715439 8.143652 3.233744 3.378581 1.083248 9.006986 3.871279 2.144951 3.379824 3.893458 4.885371 4.660374 5.001739 4.240872 7.432577 6.180628 9.589217 8.653501 3.386691 0.000000 2.839148 12.999787 2.869950 6.875160 5.067347 4.608164 4.343247 5.965398 5.240180 7.147014 5.268861 8.574675 9.015551 9.646508 3.418307 10.395368 10.951454 5.968862 2.150792 3.869740 11.269219 1.081704 3.407345 2.156017 4.985947 6.285959 4.696133 6.496962 7.134067 8.398251 9.566751 10.871482 11.798425 6.785894 4.952948 0.000000 5.622776 13.110176 2.878719 7.033005 4.739710 4.573013 4.428607 4.135520 5.650177 7.183924 5.437376 8.638923 9.639698 9.175186 3.411575 10.969775 10.560522 4.576653 3.860571 2.147865 11.366288 3.404679 1.082427 2.155624 4.018152 6.598400 5.937364 7.044388 6.571437 9.486356 8.626140 11.774488 11.092119 5.130867 2.474947 4.302271 0.000000 5.882011 13.816600 4.632613 6.992569 3.134323 5.435918 2.100253 2.156563 4.481898 8.097324 5.406466 9.481446 10.354885 10.077387 4.572893 11.652275 11.403906 3.145225 4.704266 4.185542 12.113222 4.476451 3.902230 4.053526 1.079150 5.079337 4.593847 8.117589 7.865815 10.131922 9.620584 12.384038 11.967387 4.175557 4.559293 5.025234 4.082953 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3840217 0.0616577 0.0580689 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= 1.10D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.96D-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= 1205 1205 1205 1205 1205 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80950383359 -2653.88820487706 -0.078701043470 -2653.88801947751 0.000185399551 -2653.88877935919 -0.000759881677 -2653.88881763052 -0.000038271332 -2653.88882321313 -0.000005582613 -2653.88882428101 -0.000001067876 -2653.88882431173 -0.000000030720 -2653.88882432366 -0.000000011930 -2653.88882432467 -0.000000001010 -2653.88882432433 0.000000000334 -2653.88882432407 0.000000000268 -2653.88882432 12 2.645840439902e+03 -1.144954696179e+04 3.555467742804e+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. PT42383.900S Fri Jul 23 09:08:43 2021 GINC-DEPAZ23 PAULAPLA 23-Jul-2021 0 Single Point imibenconazole_cis CONF113 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8888243 RMSD=7.077e-09 Dipole=1.2219636,-0.4149797,-0.1261759 Quadrupole=-20.7519594,6.1039285,14.6480309,0.1476003,-0.4067908,1.6871488 PG=C01 [X(C17H13Cl3N4S1)] 0 -1.5533292595 1.99616854 2.0289443671 0 8.2708166379 -0.4951463758 -0.4712012882 0 -6.220531455 2.2741470622 -0.7177227179 0 1.4947215908 -1.0882904208 0.5185179579 0 -2.2995951626 -1.9942223408 0.7159270647 0 -0.6133372939 0.2875395507 -0.3227711787 0 -3.5238257946 -1.6254835677 1.1799435949 0 -3.7289231704 -2.9645227058 -0.6263707302 0 -1.0726434711 -1.5322435641 1.3478268317 0 2.2631848025 0.2435849961 -0.5087310324 0 -0.2181050611 -0.6594750784 0.4270324247 0 3.7560021089 0.0651716654 -0.503223636 0 4.5429432141 0.6890968064 0.4701186046 0 4.3797842247 -0.737643372 -1.4637512 0 -1.9470146642 0.7255918886 -0.3731293425 0 5.9257176973 0.5238093816 0.4877417439 0 5.7610119113 -0.9156599144 -1.461285317 0 -2.4441000444 -2.7930620073 -0.358519092 0 -2.5056622938 1.5491461849 0.6149544552 0 -2.7336382553 0.4289166373 -1.4938844835 0 6.5168387828 -0.2799393678 -0.4816379178 0 -3.8057795689 2.0343029846 0.5177053001 0 -4.0385953387 0.8876068903 -1.6055490276 0 -4.5616394522 1.6861227829 -0.5929849305 0 -4.345920416 -2.2310817993 0.3433185011 0 -0.5039270245 -2.3973005439 1.6931997273 0 -1.3589514576 -0.9500588459 2.2246683149 0 1.9636312761 1.1985339634 -0.0774008497 0 1.8472903144 0.1632620471 -1.512497525 0 4.074028859 1.3144789223 1.2223873627 0 3.7833117606 -1.2282064108 -2.225709257 0 6.530569002 1.0136773114 1.2406132236 0 6.2387245607 -1.5353240088 -2.2098429513 0 -1.6057606085 -3.2051596027 -0.8990458615 0 -2.3095232546 -0.1912985626 -2.274196108 0 -4.2152663135 2.6607264834 1.2987291825 0 -4.6379104181 0.6250810289 -2.4678418693 0 -5.4176118356 -2.1410205316 0.4323737779