Gaussian 16 GINC-CIBELES2-305 PAULAPLA Optimization imibenconazole_cis CONF38 octanol EM64L-G16RevC.01 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2564821/Gau-6187.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564821/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization imibenconazole_cis CONF38 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 1.7304 1.733 1.731 1.8188 1.7555 1.3336 1.4338 1.3358 1.2592 1.3881 1.3078 1.3087 1.3483 1.5147 1.0911 1.0906 1.4976 1.0898 1.0916 1.3895 1.3931 1.3882 1.0831 1.3842 1.0835 1.3961 1.3944 1.3836 1.0815 1.388 1.0815 1.0788 1.3855 1.3819 1.0817 1.3826 1.0813 1.3858 1.0811 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 103.4237 120.7918 110.0814 129.1268 126.0833 102.4331 102.6136 113.1452 108.7934 108.8739 109.9759 109.0713 106.7777 111.9073 106.7712 106.8993 111.2165 111.8599 107.914 121.7284 109.7053 128.5545 120.4595 120.851 118.6878 121.1289 120.0025 118.8686 120.9567 120.0686 118.9747 122.5022 119.7135 117.5061 119.0213 120.0967 120.8818 119.191 120.1603 120.6486 109.9184 122.985 127.0942 119.5798 118.536 121.8839 121.5281 118.8265 119.645 119.5422 119.444 121.0137 118.8396 120.1618 120.9965 119.3277 119.8105 120.8612 119.2995 119.8034 120.896 114.9531 121.8609 123.1859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -109.884 128.2063 12.9091 5.3309 -173.52 179.8943 -0.0528 63.8707 -58.6714 -174.6846 -116.1934 121.2645 5.2513 0.1607 179.6242 -179.7807 -0.3171 -173.391 5.2256 72.0024 -114.2097 -0.0713 -179.9898 -0.1876 -179.6234 0.1646 -179.9181 -151.0657 30.1841 -29.184 152.0658 87.6009 -91.1493 -109.9825 69.5424 9.3409 -171.1342 130.0886 -50.3865 179.516 -0.4163 -0.0191 -179.9513 -179.438 0.5664 0.0951 -179.9005 -0.1708 179.9755 179.7622 -0.0915 0.0204 -179.9792 -179.984 0.0164 -5.3364 174.8688 -179.2539 0.9512 -175.6942 4.5519 -1.5999 178.6462 -179.6126 0.2901 0.2399 -179.8574 179.6864 -0.2164 -0.314 179.7832 -179.6017 -0.1101 0.1952 179.6869 1.0912 -179.1912 -179.1568 0.5607 179.6304 -0.7478 0.1432 179.7649 179.7395 0.1197 0.0251 -179.5948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2677.0040064143 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= 1.18D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 8.58D-07 NBFU= 657 Berny optimization. local minimum Step number 24 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00333 0.00526 0.00808 0.01057 0.01505 0.01795 0.01866 0.02050 0.02170 0.02198 0.02212 0.02236 0.02248 0.02252 0.02259 0.02269 0.02277 0.02279 0.02286 0.02298 0.02299 0.02303 0.02327 0.02394 0.02630 0.02660 0.02722 0.02974 0.03512 0.03566 0.05416 0.06678 0.06846 0.07834 0.08921 0.10163 0.11629 0.13704 0.14476 0.15789 0.15937 0.15977 0.15997 0.16001 0.16006 0.16008 0.16019 0.16073 0.19751 0.21304 0.22018 0.22377 0.23010 0.23328 0.23584 0.23747 0.24119 0.24265 0.24509 0.24659 0.24986 0.25007 0.25076 0.25302 0.25678 0.26426 0.28647 0.29101 0.30752 0.31032 0.32284 0.32326 0.32571 0.34667 0.34757 0.34829 0.34885 0.35585 0.35673 0.35797 0.35811 0.35826 0.35854 0.35874 0.36167 0.36202 0.41078 0.42842 0.43121 0.43244 0.43894 0.44854 0.46888 0.47187 0.47404 0.47572 0.48046 0.48190 0.48335 0.49044 0.49341 0.52619 0.54099 0.56683 0.61566 0.63252 0.65774 0.90957 -1.91721213e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.33186 3.34222 3.33359 3.49136 3.34286 2.56711 2.74453 2.54504 2.39677 2.64727 2.49670 2.50073 2.57498 2.88969 2.06152 2.06306 2.84538 2.06374 2.05865 2.64454 2.64082 2.62993 2.05030 2.63398 2.04584 2.65050 2.65013 2.63018 2.04638 2.62619 2.04635 2.03850 2.62935 2.62219 2.04655 2.62384 2.04419 2.63011 2.04543 2.03963 1.78005 2.11202 1.91625 2.25490 2.16356 1.79086 1.79869 1.96013 1.89858 1.88205 1.93391 1.90048 1.88661 1.98276 1.80141 1.87864 1.94314 1.95440 1.89536 2.10872 1.96022 2.21410 2.10356 2.10721 2.07241 2.11372 2.09176 2.07770 2.11193 2.08912 2.08209 2.14314 2.08217 2.05438 2.07264 2.10614 2.10440 2.07432 2.10412 2.10473 1.91893 2.14347 2.22070 2.09112 2.06529 2.12678 2.11885 2.06619 2.09787 2.08053 2.08134 2.12131 2.06837 2.10074 2.11406 2.07796 2.10009 2.10513 2.07673 2.08715 2.11930 2.00004 2.12745 2.15569 -1.29594 2.88080 0.87835 -0.03993 3.11853 -3.13654 -0.00009 1.06372 -1.08349 -3.12556 -2.07162 2.06435 0.02229 0.00155 -3.12675 3.13745 0.00915 -3.13148 -0.00938 1.38755 -1.84586 -0.00140 3.14023 -0.00223 3.12533 0.00231 -3.13932 -2.32084 0.83885 -0.19362 2.96607 1.87918 -1.24432 -1.20601 1.94027 0.81867 -2.31824 2.94431 -0.19260 3.13966 0.00348 -0.00653 3.14047 3.14040 -0.01049 0.00342 3.13571 0.00162 -3.14100 3.13785 -0.00478 0.00450 3.13898 -3.12784 0.00665 -0.06004 3.08227 -3.11119 0.03112 -3.09671 0.06990 -0.04229 3.12432 -3.13609 0.00662 0.00653 -3.13394 3.13307 -0.00964 -0.00142 3.13906 3.14005 -0.00783 -0.00225 3.13306 0.02441 -3.11293 3.14053 0.00319 3.12759 -0.01699 -0.00766 3.13094 -3.13846 0.00615 -0.00113 -3.13971 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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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-0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00011 0.00007 0.00007 -0.00010 -0.00004 0.00009 0.00008 0.00006 0.00007 0.00008 0.00007 0.00007 0.00008 -0.00003 -0.00004 -0.00003 -0.00004 0.00002 -0.00005 0.00000 0.00002 -0.00011 0.00000 -0.00004 -0.00003 0.00010 -0.00002 -0.00011 -0.00004 -0.00010 -0.00003 -0.00011 -0.00005 0.00008 0.00007 0.00013 0.00012 0.00011 0.00010 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00004 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00003 0.00002 -0.00004 0.00000 -0.00006 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00004 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 3.33184 3.34221 3.33358 3.49135 3.34286 2.56711 2.74452 2.54504 2.39677 2.64728 2.49670 2.50073 2.57498 2.88969 2.06152 2.06306 2.84539 2.06375 2.05865 2.64455 2.64081 2.62993 2.05030 2.63398 2.04585 2.65051 2.65013 2.63019 2.04638 2.62619 2.04635 2.03850 2.62936 2.62219 2.04655 2.62384 2.04419 2.63012 2.04544 2.03963 1.78004 2.11201 1.91626 2.25490 2.16358 1.79086 1.79870 1.96014 1.89859 1.88204 1.93390 1.90048 1.88661 1.98277 1.80144 1.87863 1.94315 1.95437 1.89535 2.10872 1.96021 2.21411 2.10358 2.10719 2.07241 2.11372 2.09176 2.07769 2.11194 2.08913 2.08208 2.14316 2.08216 2.05438 2.07264 2.10614 2.10440 2.07432 2.10411 2.10473 1.91892 2.14347 2.22070 2.09113 2.06529 2.12677 2.11886 2.06618 2.09787 2.08054 2.08134 2.12130 2.06838 2.10074 2.11405 2.07796 2.10009 2.10513 2.07673 2.08716 2.11929 2.00004 2.12746 2.15569 -1.29583 2.88087 0.87842 -0.04002 3.11849 -3.13645 -0.00001 1.06379 -1.08343 -3.12548 -2.07155 2.06442 0.02237 0.00152 -3.12679 3.13742 0.00911 -3.13146 -0.00943 1.38756 -1.84584 -0.00151 3.14023 -0.00227 3.12530 0.00241 -3.13934 -2.32095 0.83881 -0.19372 2.96603 1.87907 -1.24436 -1.20592 1.94035 0.81880 -2.31811 2.94442 -0.19249 3.13967 0.00349 -0.00651 3.14050 3.14039 -0.01052 0.00339 3.13567 0.00162 -3.14099 3.13784 -0.00477 0.00451 3.13898 -3.12781 0.00666 -0.06008 3.08227 -3.11124 0.03111 -3.09671 0.06990 -0.04227 3.12433 -3.13608 0.00661 0.00653 -3.13396 3.13306 -0.00964 -0.00141 3.13908 3.14009 -0.00780 -0.00225 3.13305 0.02440 -3.11294 3.14053 0.00319 3.12759 -0.01698 -0.00765 3.13096 -3.13845 0.00614 -0.00112 -3.13972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000628 0.000149 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.076322e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7631 1.7686 1.7641 1.8475 1.769 1.3585 1.4523 1.3468 1.2683 1.4009 1.3212 1.3233 1.3626 1.5292 1.0909 1.0917 1.5057 1.0921 1.0894 1.3994 1.3975 1.3917 1.085 1.3938 1.0826 1.4026 1.4024 1.3918 1.0829 1.3897 1.0829 1.0787 1.3914 1.3876 1.083 1.3885 1.0817 1.3918 1.0824 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.9894 121.0097 109.7932 129.1962 123.9629 102.6085 103.0575 112.307 108.7806 107.8332 110.8051 108.8893 108.095 113.6038 103.213 107.6381 111.3336 111.9789 108.5959 120.8209 112.3125 126.8585 120.525 120.7342 118.7403 121.1072 119.8488 119.0433 121.0047 119.698 119.2951 122.7931 119.2996 117.7073 118.7534 120.6732 120.5734 118.8496 120.5571 120.5921 109.9467 122.8115 127.2367 119.8124 118.3323 121.8553 121.4013 118.3838 120.1994 119.2058 119.2519 121.5423 118.509 120.3635 121.1265 119.0584 120.326 120.6151 118.9879 119.5851 121.4269 114.5939 121.8942 123.5119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -74.2518 165.0575 50.3256 -2.2877 178.6785 -179.7102 -0.0054 60.9468 -62.0796 -179.0812 -118.6949 118.2787 1.2772 0.089 -179.1493 179.7626 0.5243 -179.4204 -0.5375 79.501 -105.76 -0.0802 179.9221 -0.1279 179.068 0.1326 -179.8697 -132.9745 48.0626 -11.0938 169.9432 107.6689 -71.2941 -69.099 111.1695 46.9062 -132.8253 168.6964 -11.0351 179.8891 0.1992 -0.3742 179.9359 179.9319 -0.6008 0.1957 179.6631 0.093 -179.966 179.7854 -0.2736 0.2577 179.8504 -179.2118 0.3809 -3.4399 176.6011 -178.2579 1.7832 -177.4283 4.0052 -2.423 179.0105 -179.6845 0.3794 0.3744 -179.5617 179.5115 -0.5525 -0.0811 179.855 179.9118 -0.4485 -0.1286 179.511 1.3985 -178.3579 179.9393 0.1828 179.1979 -0.9736 -0.4389 179.3895 -179.8204 0.3522 -0.0647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0494942653 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 10.544843 0.000000 5.365452 12.497249 0.000000 4.486589 6.887300 8.471307 0.000000 3.836566 9.448748 5.947270 3.925958 0.000000 3.017315 7.719282 5.906035 2.644318 2.942837 0.000000 4.920333 8.895419 6.097280 4.366940 1.333607 3.333046 0.000000 4.840333 11.024041 4.898092 6.053423 2.165256 4.539546 2.239684 0.000000 3.468660 8.880476 6.847465 2.677543 1.433769 2.501436 2.406630 3.564421 0.000000 4.926683 6.008390 8.674354 1.818850 5.241993 2.927324 5.555500 7.210036 4.171878 0.000000 3.270639 7.771125 6.775266 1.755523 2.461123 1.259186 3.033289 4.465231 1.514667 2.805815 0.000000 6.257235 4.510864 9.410085 2.753835 6.012441 3.809115 6.013171 7.910054 5.099127 1.497594 3.770588 0.000000 7.427294 3.985524 10.763541 3.736502 7.285551 5.161984 7.291946 9.238753 6.282007 2.506633 5.031457 1.389492 0.000000 6.576582 3.985326 8.939617 3.350073 5.778996 3.742301 5.488363 7.468623 5.161500 2.514631 3.887178 1.393127 2.393731 0.000000 2.707156 8.750054 4.520944 3.976882 2.867748 1.388118 3.248969 3.819650 3.023240 4.257735 2.360362 5.088915 6.455787 4.847117 0.000000 8.662966 2.698558 11.596348 4.889937 8.197654 6.183647 8.011561 10.065652 7.312406 3.789771 6.102656 2.419140 1.388226 2.776116 7.416894 0.000000 7.935618 2.700924 9.909613 4.594289 6.877978 5.045148 6.395666 8.452699 6.363197 3.790658 5.187363 2.416757 2.772342 1.384208 6.052943 2.412450 0.000000 3.790170 10.703487 5.244140 5.098222 1.335812 3.792855 2.187748 1.308729 2.501455 6.338066 3.540697 7.209177 8.506329 6.980974 3.267322 9.455674 8.095348 0.000000 1.730435 10.034370 3.976725 4.747820 3.314306 2.441043 4.047510 3.916947 3.482671 5.083770 3.158383 6.139714 7.453392 6.090205 1.396119 8.525159 7.349429 3.229632 0.000000 3.986676 8.668336 3.983800 4.937232 3.412146 2.406247 3.277837 3.791655 3.962241 5.097310 3.386792 5.605586 6.984805 5.023840 1.394399 7.746255 6.019267 3.717255 2.385724 0.000000 8.871778 1.733032 11.197783 5.227654 8.005771 6.120883 7.605845 9.701052 7.333044 4.275394 6.152800 2.777845 2.388531 2.390985 7.231470 1.383579 1.388031 9.259854 8.466474 7.317209 0.000000 2.684135 11.085823 2.692667 6.113987 4.125978 3.709018 4.721652 3.994945 4.625720 6.405852 4.475928 7.390069 8.717752 7.220063 2.431482 9.735137 8.405711 3.646461 1.385483 2.772653 9.584078 0.000000 4.492985 9.853066 2.702097 6.257274 4.191699 3.679843 4.059622 3.854634 4.988997 6.414187 4.633351 6.946276 8.315388 6.335050 2.422625 9.053040 7.257738 4.073800 2.762657 1.381871 8.574284 2.408271 0.000000 3.968522 10.992420 1.730998 6.746682 4.491311 4.175314 4.709341 3.948904 5.256148 6.966698 5.063592 7.727518 9.088520 7.312099 2.789956 9.959545 8.353272 4.032293 2.383112 2.388710 9.620080 1.382622 1.385796 0.000000 5.369234 9.941141 5.462398 5.616096 2.059123 4.238464 1.307842 1.348293 3.436969 6.733279 4.148608 7.205803 8.514874 6.599289 3.743464 9.206157 7.451241 2.073965 4.301345 3.479762 8.720116 4.594884 3.812155 4.356244 0.000000 4.478736 8.664943 7.844342 2.640239 2.062535 3.308472 2.690660 4.123821 1.091068 4.369805 2.147974 5.133445 6.187966 5.217999 4.009429 7.143278 6.310232 3.187353 4.569084 4.829307 7.182436 5.702530 5.903655 6.271038 3.817255 0.000000 2.941924 9.726838 6.943899 3.117264 2.063177 3.020938 3.290718 3.889364 1.090583 4.564995 2.136134 5.701540 6.821182 5.958060 3.404999 7.960648 7.224213 2.631216 3.438153 4.534468 8.122184 4.551786 5.425008 5.421298 4.108353 1.751215 0.000000 5.201306 6.481458 9.376301 2.374799 6.002680 3.757564 6.461670 8.011523 4.805234 1.089760 3.558691 2.147462 2.608896 3.414186 5.037592 3.993884 4.561028 7.037998 5.661490 5.999167 4.777277 6.991496 7.268483 7.689464 7.639443 4.968882 4.996592 0.000000 4.263244 6.501555 7.759804 2.377826 5.031867 2.316716 5.378789 6.827731 4.131016 1.091582 2.645812 2.156780 3.290516 2.787090 3.494802 4.480150 4.117472 5.996300 4.275474 4.333580 4.795672 5.538161 5.582304 6.082071 6.437400 4.586555 4.484480 1.763781 0.000000 7.514956 4.832066 11.276892 3.927359 7.724098 5.604386 7.891546 9.754692 6.585707 2.713331 5.383600 2.146847 1.083123 3.380129 6.926180 2.133595 3.855414 8.909733 7.778907 7.616897 3.365603 9.081409 8.940509 9.591343 9.136377 6.479640 6.974489 2.360645 3.562501 0.000000 5.928796 4.832362 7.927846 3.244996 4.944933 2.964449 4.587267 6.499603 4.520663 2.726315 3.275027 2.151160 3.380368 1.083537 3.928461 3.859596 2.131478 6.092665 5.241052 3.984505 3.369261 6.304797 5.292586 6.312865 5.628397 4.712022 5.377206 3.774757 2.685411 4.283054 0.000000 9.567836 2.852688 12.644166 5.743975 9.193313 7.198732 9.034274 11.099978 8.249898 4.651307 7.071426 3.396016 2.145399 3.857650 8.451744 1.081548 3.395322 10.459241 9.522157 8.815177 2.149455 10.747790 10.119830 11.006850 10.245528 8.027372 8.851796 4.664094 5.385560 2.453548 4.941141 0.000000 8.375497 2.850629 9.768708 5.296129 7.013897 5.397295 6.345275 8.375867 6.710778 4.655975 5.628147 3.395210 3.853806 2.142388 6.229616 3.392999 1.081466 8.185726 7.585680 5.955601 2.150963 8.526055 7.097779 8.300405 7.282504 6.675627 7.650984 5.515270 4.846938 4.936879 2.452484 4.290525 0.000000 3.338581 11.422100 5.330438 5.391342 2.125360 4.173681 3.213032 2.139973 2.835471 6.623252 3.898638 7.662287 8.927428 7.599504 3.629078 9.978064 8.795971 1.078759 3.183578 4.312583 9.905689 3.534165 4.573368 4.216645 3.132963 3.577808 2.522159 7.190173 6.253182 9.218849 6.761921 10.953350 8.977159 0.000000 4.843413 7.786036 4.836964 4.847551 3.714783 2.618111 3.240102 4.246833 4.209454 4.924776 3.511495 5.148855 6.503339 4.346259 2.137503 7.110219 5.190034 4.276374 3.366772 1.081699 6.535751 3.854278 2.135026 3.369338 3.587217 4.898769 4.974407 5.923962 4.274302 7.252136 3.273283 8.189137 5.008661 5.024602 0.000000 2.816903 12.066340 2.846848 6.821680 4.823952 4.581141 5.564206 4.556752 5.266940 7.139946 5.242709 8.229929 9.521753 8.167857 3.406546 10.601182 9.390402 4.154128 2.143406 3.853915 10.529589 1.081292 3.392000 2.149573 5.367468 6.341856 4.989362 7.613338 6.276550 9.800168 7.292214 11.588568 9.556533 3.776848 4.935525 0.000000 5.574032 9.982747 2.858912 7.051965 4.926734 4.540916 4.542435 4.338435 5.830588 7.155246 5.483413 7.511942 8.859568 6.735898 3.396520 9.465505 7.495316 4.812140 3.843681 2.136245 8.845650 3.390384 1.081051 2.150825 4.136620 6.664812 6.359652 8.064048 6.347354 9.568640 5.682349 10.535452 7.183657 5.412442 2.454349 4.289907 0.000000 6.342550 10.032155 5.698460 6.406332 3.099465 5.003815 2.088939 2.138668 4.422301 7.430315 5.009731 7.731999 9.023544 6.960193 4.477758 9.583037 7.651684 3.114628 5.130236 3.909594 8.954533 5.283374 4.079663 4.786858 1.078770 4.706950 5.160021 8.395042 7.135849 9.731032 5.974377 10.626247 7.332393 4.145071 3.825737 6.086104 4.121550 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2904153 0.0764965 0.0731883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 9.552017 0.000000 5.425282 9.867407 0.000000 4.677233 7.001967 8.511059 0.000000 4.269352 7.943045 5.982998 3.880090 0.000000 3.059286 6.629052 5.957842 2.652715 3.014157 0.000000 5.409707 7.043320 6.442315 4.157674 1.358456 3.485911 0.000000 5.505742 8.616697 5.080153 5.999197 2.186553 4.641033 2.258496 0.000000 3.630840 8.130652 6.735931 2.742539 1.452344 2.504730 2.446950 3.604377 0.000000 5.143395 6.058630 8.736056 1.847549 5.167141 2.893651 5.290397 7.094334 4.224968 0.000000 3.412002 7.076752 6.784052 1.768963 2.476604 1.268314 3.037179 4.501842 1.529158 2.810782 0.000000 5.975067 4.552927 8.642804 2.812185 5.377700 3.219388 5.151760 7.032543 4.797297 1.505712 3.397436 0.000000 7.198798 4.023741 9.648613 3.406286 5.921616 4.328718 5.432166 7.509631 5.447591 2.523108 4.258410 1.399433 0.000000 5.869511 4.025379 7.806588 3.812796 5.567469 3.158084 5.321633 6.916749 5.229328 2.524038 3.806755 1.397461 2.406662 0.000000 2.744968 7.118577 4.558468 3.991630 2.952975 1.400877 3.531783 3.984495 2.968835 4.250569 2.357173 4.395646 5.482874 3.985623 0.000000 8.154933 2.732678 9.889722 4.666625 6.569856 5.163730 5.847962 7.851866 6.363058 3.808684 5.249202 2.430564 1.391698 2.790611 6.110266 0.000000 7.001410 2.731569 8.088181 4.975850 6.253298 4.224624 5.747990 7.285443 6.178948 3.810205 4.889653 2.429484 2.788536 1.393842 4.802554 2.427395 0.000000 4.364793 8.812671 5.146827 5.131164 1.346776 3.844721 2.213203 1.323331 2.528909 6.335230 3.581290 6.529923 7.149598 6.532543 3.292118 7.713516 7.143901 0.000000 1.763143 8.456245 4.012780 4.831424 3.556850 2.461312 4.463621 4.361704 3.481914 5.179900 3.205676 5.575201 6.744810 5.179291 1.402586 7.453919 6.063617 3.499383 0.000000 4.033704 6.463574 4.021219 4.887755 3.313145 2.419086 3.439742 3.677524 3.830399 5.006321 3.334244 4.729640 5.648921 4.050062 1.402387 5.961599 4.463762 3.467237 2.400633 0.000000 8.048335 1.768626 9.148826 5.305572 6.704765 5.099254 5.982005 7.731349 6.670227 4.290026 5.497053 2.784317 2.395325 2.396544 5.797149 1.391832 1.389721 7.694561 7.135848 5.418049 0.000000 2.715358 9.140646 2.722827 6.184508 4.314171 3.734556 5.149552 4.447815 4.577068 6.500882 4.504160 6.758000 7.902519 6.185793 2.441963 8.471644 6.885757 3.836203 1.391393 2.789871 7.997548 0.000000 4.541543 7.315289 2.733741 6.221682 4.098370 3.699649 4.267908 3.754482 4.837859 6.358446 4.588377 6.069032 6.976776 5.265819 2.433090 7.176336 5.513844 3.790077 2.778573 1.387602 6.493034 2.424908 0.000000 4.005166 8.618631 1.764057 6.757587 4.524263 4.193826 5.041576 4.139266 5.134759 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3.413025 2.155718 3.873498 7.062331 1.082897 3.406983 8.382669 8.422279 6.868343 2.154791 9.433397 8.057727 9.253890 7.246810 7.010470 8.049310 4.835277 5.543259 2.470912 4.956075 0.000000 7.222941 2.870823 7.674188 5.837909 6.699248 4.660237 6.213489 7.482746 6.759923 4.679325 5.510547 3.411188 3.871411 2.156417 4.956303 3.407431 1.082880 7.430649 6.132482 4.413598 2.153070 6.767885 5.245637 6.370370 6.731359 7.352468 7.453017 5.418412 4.714440 4.956348 2.474142 4.299431 0.000000 3.874789 9.674332 4.923400 5.530358 2.133530 4.163257 3.239081 2.154640 2.857578 6.740124 3.947461 7.111619 7.859309 7.099228 3.493529 8.521023 7.822884 1.078730 3.260354 3.902180 8.487178 3.459772 4.060971 3.840502 3.161578 3.574963 2.524804 7.643951 6.602399 8.140237 6.774363 9.245181 8.074343 0.000000 4.884777 5.453114 4.880684 4.734390 3.490439 2.617705 3.211209 3.912887 4.046570 4.741303 3.418715 4.175819 4.915863 3.471567 2.140915 5.060285 3.661734 3.894486 3.378945 1.082987 4.480236 3.872819 2.147115 3.381896 3.460296 4.880834 4.641738 5.818769 4.681489 5.707774 3.305060 5.921911 3.664931 4.547426 0.000000 2.843078 10.193170 2.869705 6.925709 5.077767 4.609542 6.035729 5.143250 5.251090 7.283941 5.292575 7.670569 8.855949 7.132630 3.418819 9.484644 7.887454 4.470774 2.151224 3.871583 9.029007 1.081738 3.407947 2.156581 6.007663 6.294184 4.696952 8.230041 6.606077 9.436247 6.311746 10.456971 7.755803 3.864172 4.954513 0.000000 5.623911 7.122663 2.877756 6.991431 4.749830 4.565889 4.658345 4.038780 5.653024 7.066524 5.424806 6.579274 7.357115 5.683420 3.412133 7.357594 5.669924 4.396628 3.860956 2.147961 6.555122 3.404646 1.082397 2.154780 4.195115 6.602882 5.934010 8.156437 6.806844 8.180099 5.284305 8.173221 5.274095 4.786693 2.478882 4.302035 0.000000 6.985404 7.259609 6.357660 6.170810 3.132764 5.183183 2.101755 2.155382 4.473225 7.089986 5.026708 6.637745 6.753692 6.539624 4.847582 6.775419 6.563446 3.144545 5.709003 4.172500 6.670648 5.961379 4.479333 5.388178 1.079326 4.775271 5.198129 8.010110 7.424299 7.127445 6.754928 7.165893 6.802931 4.174800 3.820523 6.842070 4.396015 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177217 0.1065258 0.0937110 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= 662 662 662 662 662 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 2641.9080087230 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 -0.0468031930 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 2679.1165360981 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 -0.0512178079 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 2710.3582313861 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 -0.0507069684 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 2636.5099738251 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 -0.0449089531 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 2618.5165771340 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 -0.0450717196 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 2659.0500793232 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 -0.0491769335 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 2668.6040569810 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 -0.0493580239 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 2673.7690035793 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 -0.0494874677 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 2678.2796350124 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 -0.0496969953 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 2696.0442956346 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 -0.0504037500 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 2715.4839358608 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 -0.0506486531 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 2719.2154089243 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 -0.0506040509 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 2728.5927464548 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 -0.0506621361 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 2721.8056481851 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 -0.0506711366 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2738.5090788995 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 -0.0512164713 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2725.6028911762 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 -0.0508368719 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 2731.7884646862 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 -0.0509336457 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.4106969378 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 -0.0509154212 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.9648214746 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 -0.0508813064 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 2728.3738273346 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 -0.0508230266 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 2728.8320645647 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 -0.0508438964 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.4763609818 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 -0.0508616740 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.5333958016 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 -0.0508626132 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= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.66D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 672 672 672 672 672 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.20391499293 -2653.41654380969 -0.212628816760 -2653.74449455630 -0.327950746610 -2653.77892708826 -0.034432531952 -2653.80066192507 -0.021734836815 -2653.80119582678 -0.000533901711 -2653.80130828808 -0.000112461298 -2653.80131757389 -0.000009285807 -2653.80131855613 -0.000000982247 -2653.80131875386 -0.000000197722 -2653.80131876494 -0.000000011086 -2653.80131876675 -0.000000001813 -2653.80131876659 0.000000000160 -2653.80131876683 -0.000000000237 -2653.80131876666 0.000000000170 -2653.80131877 15 2.647004481969e+03 -1.161540602639e+04 3.637653855808e+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. -5.05599972e-01 -1.60332075e+00 -6.37007245e-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 0.002378404 -0.004246451 0.014506792 0.009469247 0.000998998 -0.011937137 -0.012819832 0.006923938 -0.001741700 0.004139587 -0.010081730 0.003381396 0.003432651 -0.002360261 0.011329745 0.004425419 0.007283435 -0.002183700 0.012692159 -0.001934431 -0.013960157 -0.014560549 0.002179551 -0.003459266 0.003127696 -0.005145776 0.005887322 0.002948801 0.006702254 0.003575579 0.000621039 -0.004678442 0.001098508 -0.000934436 0.001057756 0.002015631 0.002606510 -0.000957342 0.004062542 -0.004972875 0.001308420 -0.001777125 -0.000402358 0.001123325 -0.001960246 0.004678470 -0.000625276 0.002142569 -0.002703704 0.000914948 -0.004070267 -0.005425025 -0.001644854 0.016481875 -0.002821793 0.003164479 -0.004248354 0.002119608 0.001327706 -0.004871695 -0.004790092 -0.000369867 0.005535226 -0.002967544 0.000699110 0.004274415 0.000312349 0.001176834 -0.005149514 0.006065525 -0.003068399 0.000891022 -0.006197450 0.001395221 -0.018022153 0.000427981 -0.000615485 -0.000996081 -0.000972390 0.000914872 0.000836511 0.000451525 -0.000871867 0.000397787 -0.000966766 -0.000649116 -0.000700219 0.000146820 -0.000208534 0.001232094 -0.001000797 -0.000270817 0.000558885 0.001230027 -0.000087517 -0.000660259 0.000109924 0.000225725 -0.001380623 0.000486431 0.000434455 0.000366874 0.000929686 -0.000836371 -0.000352379 -0.000340445 0.000096707 0.000334949 -0.001013964 0.000537575 -0.000792217 0.000090164 0.000187227 -0.000646629 0.018022153 0.004966510 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80873570004 -2653.80874447938 -0.000008779335 -2653.80874450521 -0.000000025834 -2653.80874456140 -0.000000056189 -2653.80874456480 -0.000000003404 -2653.80874456555 -0.000000000743 -2653.80874456515 0.000000000394 -2653.80874456551 -0.000000000361 -2653.80874456531 0.000000000201 -2653.80874456545 -0.000000000141 -2653.80874457 10 2.646223524411e+03 -1.171998386159e+04 3.690477000109e+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) PT290251.600S Fri Jul 23 05:25:47 2021 -3.18269303e-01 -2.02444158e+00 -6.31095679e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8087446 2.096E-9 2.829E-6 -5.4249171,2.5305694,2.8943477,-1.4317613,0.7157452,-5.1421562 C01 [X(C17H13Cl3N4S1)] 0.7441204 -0.6302535 1.9097136 -0.000004340 -0.000001666 -0.000004538 0.000002617 0.000001441 0.000005098 0.000001014 -0.000000258 -0.000002507 -0.000003191 0.000001284 0.000002358 0.000002419 -0.000000400 -0.000000182 0.000004206 0.000002304 0.000001790 -0.000000900 -0.000006616 0.000000230 0.000001049 -0.000003200 -0.000002756 -0.000001388 0.000002275 -0.000004026 -0.000001206 -0.000005481 0.000003022 0.000000377 -0.000004606 -0.000003363 -0.000000423 0.000003015 0.000001085 -0.000000341 -0.000001179 0.000002764 0.000001530 -0.000004681 0.000007308 -0.000004000 0.000003245 -0.000003565 0.000002492 -0.000001331 0.000006905 0.000001663 0.000002015 0.000002557 -0.000003274 0.000002629 -0.000000781 -0.000000564 -0.000000206 0.000006741 0.000001610 -0.000001847 0.000000806 0.000002490 0.000004490 -0.000003428 -0.000000450 -0.000001045 -0.000003898 0.000001004 0.000000335 -0.000002139 -0.000003326 0.000002286 -0.000002647 0.000003806 0.000007246 -0.000007102 0.000000077 -0.000001025 -0.000000731 -0.000001576 -0.000002585 -0.000003261 -0.000000786 0.000000943 0.000003439 -0.000003010 -0.000000762 0.000001036 -0.000000398 0.000000569 0.000002383 -0.000003031 0.000001071 0.000002279 0.000001518 0.000000969 0.000002853 0.000001201 0.000000730 0.000003437 -0.000000884 -0.000001102 -0.000003405 0.000001550 0.000000266 -0.000000486 -0.000001676 -0.000000880 -0.000002540 0.000001578 0.000001034 -0.000001809 0.000002565 0.000000723 -0.000002924 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-305 PAULAPLA Optimization imibenconazole_cis CONF38 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 CONF38 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/CONF38/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 1.7631 1.7686 1.7641 1.8475 1.769 1.3585 1.4523 1.3468 1.2683 1.4009 1.3212 1.3233 1.3626 1.5292 1.0909 1.0917 1.5057 1.0921 1.0894 1.3994 1.3975 1.3917 1.085 1.3938 1.0826 1.4026 1.4024 1.3918 1.0829 1.3897 1.0829 1.0787 1.3914 1.3876 1.083 1.3885 1.0817 1.3918 1.0824 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.9894 121.0097 109.7932 129.1962 123.9629 102.6085 103.0575 112.307 108.7806 107.8332 110.8051 108.8893 108.095 113.6038 103.213 107.6381 111.3336 111.9789 108.5959 120.8209 112.3125 126.8585 120.525 120.7342 118.7403 121.1072 119.8488 119.0433 121.0047 119.698 119.2951 122.7931 119.2996 117.7073 118.7534 120.6732 120.5734 118.8496 120.5571 120.5921 109.9467 122.8115 127.2367 119.8124 118.3323 121.8553 121.4013 118.3838 120.1994 119.2058 119.2519 121.5423 118.509 120.3635 121.1265 119.0584 120.326 120.6151 118.9879 119.5851 121.4269 114.5939 121.8942 123.5119 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -74.2518 165.0575 50.3256 -2.2877 178.6785 -179.7102 -0.0054 60.9468 -62.0796 -179.0812 -118.6949 118.2787 1.2772 0.089 -179.1493 179.7626 0.5243 -179.4204 -0.5375 79.501 -105.76 -0.0802 179.9221 -0.1279 179.068 0.1326 -179.8697 -132.9745 48.0626 -11.0938 169.9432 107.6689 -71.2941 -69.099 111.1695 46.9062 -132.8253 168.6964 -11.0351 179.8891 0.1992 -0.3742 179.9359 179.9319 -0.6008 0.1957 179.6631 0.093 -179.966 179.7854 -0.2736 0.2577 179.8504 -179.2118 0.3809 -3.4399 176.6011 -178.2579 1.7832 -177.4283 4.0052 -2.423 179.0105 -179.6845 0.3794 0.3744 -179.5617 179.5115 -0.5525 -0.0811 179.855 179.9118 -0.4485 -0.1286 179.511 1.3985 -178.3579 179.9393 0.1828 179.1979 -0.9736 -0.4389 179.3895 -179.8204 0.3522 -0.0647 -179.8921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00327 0.00453 0.00664 0.00841 0.00980 0.01468 0.01611 0.01702 0.01713 0.01745 0.01778 0.01920 0.02044 0.02209 0.02297 0.02388 0.02460 0.02522 0.02566 0.02642 0.02687 0.02722 0.02893 0.02919 0.02926 0.03083 0.03657 0.04098 0.04886 0.05022 0.05663 0.05838 0.07026 0.07303 0.08671 0.09104 0.09127 0.10888 0.11222 0.11236 0.11524 0.11625 0.11680 0.11857 0.12185 0.12552 0.12746 0.13606 0.14259 0.15148 0.15302 0.15509 0.16453 0.17259 0.17833 0.18170 0.18406 0.19141 0.19385 0.19436 0.19981 0.20118 0.20721 0.21199 0.23322 0.23551 0.24764 0.24915 0.25103 0.25286 0.25483 0.27422 0.29305 0.31570 0.32644 0.33390 0.33731 0.33990 0.34526 0.34897 0.35536 0.35848 0.35962 0.36079 0.36152 0.36201 0.36363 0.36903 0.37093 0.37210 0.37398 0.40306 0.41110 0.41809 0.42302 0.44433 0.44707 0.45710 0.46263 0.46321 0.46578 0.48082 0.49901 0.50437 0.50987 0.55685 0.57521 0.81721 Angle between quadratic step and forces= 67.42 degrees. 1 2 0.00008781 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 3.33186 3.34222 3.33359 3.49136 3.34286 2.56711 2.74453 2.54504 2.39677 2.64727 2.49670 2.50073 2.57498 2.88969 2.06152 2.06306 2.84538 2.06374 2.05865 2.64454 2.64082 2.62993 2.05030 2.63398 2.04584 2.65050 2.65013 2.63018 2.04638 2.62619 2.04635 2.03850 2.62935 2.62219 2.04655 2.62384 2.04419 2.63011 2.04543 2.03963 1.78005 2.11202 1.91625 2.25490 2.16356 1.79086 1.79869 1.96013 1.89858 1.88205 1.93391 1.90048 1.88661 1.98276 1.80141 1.87864 1.94314 1.95440 1.89536 2.10872 1.96022 2.21410 2.10356 2.10721 2.07241 2.11372 2.09176 2.07770 2.11193 2.08912 2.08209 2.14314 2.08217 2.05438 2.07264 2.10614 2.10440 2.07432 2.10412 2.10473 1.91893 2.14347 2.22070 2.09112 2.06529 2.12678 2.11885 2.06619 2.09787 2.08053 2.08134 2.12131 2.06837 2.10074 2.11406 2.07796 2.10009 2.10513 2.07673 2.08715 2.11930 2.00004 2.12745 2.15569 -1.29594 2.88080 0.87835 -0.03993 3.11853 -3.13654 -0.00009 1.06372 -1.08349 -3.12556 -2.07162 2.06435 0.02229 0.00155 -3.12675 3.13745 0.00915 -3.13148 -0.00938 1.38755 -1.84586 -0.00140 3.14023 -0.00223 3.12533 0.00231 -3.13932 -2.32084 0.83885 -0.19362 2.96607 1.87918 -1.24432 -1.20601 1.94027 0.81867 -2.31824 2.94431 -0.19260 3.13966 0.00348 -0.00653 3.14047 3.14040 -0.01049 0.00342 3.13571 0.00162 -3.14100 3.13785 -0.00478 0.00450 3.13898 -3.12784 0.00665 -0.06004 3.08227 -3.11119 0.03112 -3.09671 0.06990 -0.04229 3.12432 -3.13609 0.00662 0.00653 -3.13394 3.13307 -0.00964 -0.00142 3.13906 3.14005 -0.00783 -0.00225 3.13306 0.02441 -3.11293 3.14053 0.00319 3.12759 -0.01699 -0.00766 3.13094 -3.13846 0.00615 -0.00113 -3.13971 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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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0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00003 -0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00006 0.00003 0.00002 -0.00007 -0.00003 0.00009 0.00003 0.00008 0.00008 0.00010 0.00015 0.00015 0.00016 -0.00001 -0.00003 -0.00007 -0.00009 -0.00001 -0.00006 0.00004 0.00005 -0.00005 0.00001 -0.00002 0.00000 0.00004 -0.00001 -0.00005 -0.00000 -0.00005 0.00000 -0.00007 -0.00002 -0.00000 -0.00001 0.00005 0.00004 0.00003 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00004 -0.00002 -0.00005 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00005 -0.00001 -0.00006 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00004 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00003 -0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00006 0.00003 0.00002 -0.00007 -0.00003 0.00009 0.00003 0.00008 0.00008 0.00010 0.00015 0.00015 0.00016 -0.00001 -0.00003 -0.00007 -0.00009 -0.00001 -0.00006 0.00004 0.00005 -0.00005 0.00001 -0.00002 0.00000 0.00004 -0.00001 -0.00005 -0.00000 -0.00005 0.00000 -0.00007 -0.00002 -0.00000 -0.00001 0.00005 0.00004 0.00003 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00004 -0.00002 -0.00005 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00005 -0.00001 -0.00006 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00004 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 3.33184 3.34221 3.33358 3.49135 3.34286 2.56711 2.74452 2.54505 2.39677 2.64729 2.49670 2.50073 2.57498 2.88969 2.06152 2.06306 2.84539 2.06375 2.05865 2.64455 2.64081 2.62993 2.05030 2.63399 2.04585 2.65051 2.65013 2.63019 2.04638 2.62619 2.04635 2.03850 2.62936 2.62219 2.04655 2.62384 2.04419 2.63012 2.04544 2.03963 1.78004 2.11202 1.91625 2.25490 2.16357 1.79086 1.79870 1.96015 1.89858 1.88204 1.93390 1.90048 1.88661 1.98277 1.80144 1.87862 1.94314 1.95438 1.89535 2.10872 1.96020 2.21412 2.10357 2.10720 2.07241 2.11372 2.09176 2.07770 2.11193 2.08913 2.08208 2.14314 2.08216 2.05439 2.07264 2.10615 2.10439 2.07432 2.10411 2.10473 1.91893 2.14347 2.22070 2.09113 2.06530 2.12676 2.11885 2.06619 2.09787 2.08054 2.08135 2.12130 2.06838 2.10073 2.11405 2.07796 2.10009 2.10513 2.07673 2.08716 2.11929 2.00003 2.12746 2.15569 -1.29588 2.88082 0.87837 -0.04000 3.11850 -3.13645 -0.00006 1.06380 -1.08341 -3.12546 -2.07147 2.06451 0.02246 0.00155 -3.12677 3.13738 0.00906 -3.13148 -0.00944 1.38760 -1.84581 -0.00144 3.14024 -0.00225 3.12533 0.00236 -3.13933 -2.32090 0.83885 -0.19367 2.96607 1.87911 -1.24433 -1.20601 1.94026 0.81872 -2.31820 2.94434 -0.19257 3.13967 0.00349 -0.00651 3.14049 3.14039 -0.01052 0.00339 3.13566 0.00162 -3.14099 3.13784 -0.00476 0.00451 3.13898 -3.12780 0.00667 -0.06009 3.08226 -3.11124 0.03111 -3.09669 0.06991 -0.04227 3.12433 -3.13608 0.00662 0.00652 -3.13396 3.13306 -0.00964 -0.00141 3.13908 3.14009 -0.00780 -0.00225 3.13305 0.02440 -3.11294 3.14053 0.00319 3.12760 -0.01698 -0.00765 3.13096 -3.13845 0.00614 -0.00113 -3.13972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000315 0.000088 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.763214e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7631 1.7686 1.7641 1.8475 1.769 1.3585 1.4523 1.3468 1.2683 1.4009 1.3212 1.3233 1.3626 1.5292 1.0909 1.0917 1.5057 1.0921 1.0894 1.3994 1.3975 1.3917 1.085 1.3938 1.0826 1.4026 1.4024 1.3918 1.0829 1.3897 1.0829 1.0787 1.3914 1.3876 1.083 1.3885 1.0817 1.3918 1.0824 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.9894 121.0097 109.7932 129.1962 123.9629 102.6085 103.0575 112.307 108.7806 107.8332 110.8051 108.8893 108.095 113.6038 103.213 107.6381 111.3336 111.9789 108.5959 120.8209 112.3125 126.8585 120.525 120.7342 118.7403 121.1072 119.8488 119.0433 121.0047 119.698 119.2951 122.7931 119.2996 117.7073 118.7534 120.6732 120.5734 118.8496 120.5571 120.5921 109.9467 122.8115 127.2367 119.8124 118.3323 121.8553 121.4013 118.3838 120.1994 119.2058 119.2519 121.5423 118.509 120.3635 121.1265 119.0584 120.326 120.6151 118.9879 119.5851 121.4269 114.5939 121.8942 123.5119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -74.2518 165.0575 50.3256 -2.2877 178.6785 -179.7102 -0.0054 60.9468 -62.0796 -179.0812 -118.6949 118.2787 1.2772 0.089 -179.1493 179.7626 0.5243 -179.4204 -0.5375 79.501 -105.76 -0.0802 179.9221 -0.1279 179.068 0.1326 -179.8697 -132.9745 48.0626 -11.0938 169.9432 107.6689 -71.2941 -69.099 111.1695 46.9062 -132.8253 168.6964 -11.0351 179.8891 0.1992 -0.3742 179.9359 179.9319 -0.6008 0.1957 179.6631 0.093 -179.966 179.7854 -0.2736 0.2577 179.8504 -179.2118 0.3809 -3.4399 176.6011 -178.2579 1.7832 -177.4283 4.0052 -2.423 179.0105 -179.6845 0.3794 0.3744 -179.5617 179.5115 -0.5525 -0.0811 179.855 179.9118 -0.4485 -0.1286 179.511 1.3985 -178.3579 179.9393 0.1828 179.1979 -0.9736 -0.4389 179.3895 -179.8204 0.3522 -0.0647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2729.5333958016 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 -0.0508626132 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.552017 0.000000 5.425282 9.867407 0.000000 4.677233 7.001967 8.511059 0.000000 4.269352 7.943045 5.982998 3.880090 0.000000 3.059286 6.629052 5.957842 2.652715 3.014157 0.000000 5.409707 7.043320 6.442315 4.157674 1.358456 3.485911 0.000000 5.505742 8.616697 5.080153 5.999197 2.186553 4.641033 2.258496 0.000000 3.630840 8.130652 6.735931 2.742539 1.452344 2.504730 2.446950 3.604377 0.000000 5.143395 6.058630 8.736056 1.847549 5.167141 2.893651 5.290397 7.094334 4.224968 0.000000 3.412002 7.076752 6.784052 1.768963 2.476604 1.268314 3.037179 4.501842 1.529158 2.810782 0.000000 5.975067 4.552927 8.642804 2.812185 5.377700 3.219388 5.151760 7.032543 4.797297 1.505712 3.397436 0.000000 7.198798 4.023741 9.648613 3.406286 5.921616 4.328718 5.432166 7.509631 5.447591 2.523108 4.258410 1.399433 0.000000 5.869511 4.025379 7.806588 3.812796 5.567469 3.158084 5.321633 6.916749 5.229328 2.524038 3.806755 1.397461 2.406662 0.000000 2.744968 7.118577 4.558468 3.991630 2.952975 1.400877 3.531783 3.984495 2.968835 4.250569 2.357173 4.395646 5.482874 3.985623 0.000000 8.154933 2.732678 9.889722 4.666625 6.569856 5.163730 5.847962 7.851866 6.363058 3.808684 5.249202 2.430564 1.391698 2.790611 6.110266 0.000000 7.001410 2.731569 8.088181 4.975850 6.253298 4.224624 5.747990 7.285443 6.178948 3.810205 4.889653 2.429484 2.788536 1.393842 4.802554 2.427395 0.000000 4.364793 8.812671 5.146827 5.131164 1.346776 3.844721 2.213203 1.323331 2.528909 6.335230 3.581290 6.529923 7.149598 6.532543 3.292118 7.713516 7.143901 0.000000 1.763143 8.456245 4.012780 4.831424 3.556850 2.461312 4.463621 4.361704 3.481914 5.179900 3.205676 5.575201 6.744810 5.179291 1.402586 7.453919 6.063617 3.499383 0.000000 4.033704 6.463574 4.021219 4.887755 3.313145 2.419086 3.439742 3.677524 3.830399 5.006321 3.334244 4.729640 5.648921 4.050062 1.402387 5.961599 4.463762 3.467237 2.400633 0.000000 8.048335 1.768626 9.148826 5.305572 6.704765 5.099254 5.982005 7.731349 6.670227 4.290026 5.497053 2.784317 2.395325 2.396544 5.797149 1.391832 1.389721 7.694561 7.135848 5.418049 0.000000 2.715358 9.140646 2.722827 6.184508 4.314171 3.734556 5.149552 4.447815 4.577068 6.500882 4.504160 6.758000 7.902519 6.185793 2.441963 8.471644 6.885757 3.836203 1.391393 2.789871 7.997548 0.000000 4.541543 7.315289 2.733741 6.221682 4.098370 3.699649 4.267908 3.754482 4.837859 6.358446 4.588377 6.069032 6.976776 5.265819 2.433090 7.176336 5.513844 3.790077 2.778573 1.387602 6.493034 2.424908 0.000000 4.005166 8.618631 1.764057 6.757587 4.524263 4.193826 5.041576 4.139266 5.134759 6.986920 5.045964 6.949445 7.983630 6.205642 2.794507 8.332346 6.634665 3.949176 2.389148 2.395529 7.701672 1.388475 1.391795 0.000000 5.989904 7.525183 5.904076 5.445583 2.091537 4.394125 1.321198 1.362620 3.486846 6.483423 4.172190 6.232577 6.513377 6.195234 4.045936 6.746577 6.440735 2.103028 4.816821 3.609803 6.698461 5.157076 4.023514 4.781501 0.000000 4.533032 8.422015 7.773509 2.672400 2.078351 3.358021 2.750137 4.157048 1.090908 4.418678 2.171046 5.047488 5.475068 5.719323 4.014122 6.441061 6.654960 3.197641 4.559398 4.809731 6.956983 5.655989 5.849450 6.199880 3.876809 0.000000 2.941770 9.051361 6.537716 3.360829 2.066958 2.900325 3.322393 3.911138 1.091726 4.773164 2.147349 5.536302 6.326650 5.902094 3.125961 7.304368 6.940017 2.637921 3.172990 4.184607 7.558763 4.215629 5.017348 5.012806 4.144944 1.766851 0.000000 5.918917 6.536088 9.795838 2.351269 6.055349 3.938162 6.176857 8.057398 5.003568 1.092087 3.708632 2.157835 2.764845 3.314900 5.305318 4.107788 4.499996 7.263692 6.155850 6.097793 4.795939 7.498952 7.447672 8.046874 7.417134 5.022600 5.508386 0.000000 4.438245 6.546764 8.213662 2.412450 5.311907 2.627362 5.630649 7.176513 4.345961 1.089389 2.873290 2.163736 3.427625 2.643046 3.857635 4.588283 4.031820 6.337267 4.594317 4.750219 4.806541 5.897708 6.019081 6.491707 6.741772 4.741433 4.687836 1.771496 0.000000 7.564358 4.872718 10.399085 3.276135 6.143378 4.831243 5.688454 7.869113 5.534152 2.727544 4.488052 2.155684 1.084971 3.392997 6.086558 2.140107 3.873483 7.443331 7.291840 6.388896 3.376530 8.519894 7.748153 8.699524 6.856354 5.353661 6.413839 2.643021 3.775519 0.000000 5.117562 4.874224 7.121956 3.991215 5.513991 2.769266 5.491623 6.824112 5.138299 2.726402 3.687416 2.150355 3.390100 1.082613 3.422386 3.873192 2.142795 6.344598 4.452498 3.620457 3.376529 5.421524 4.755534 5.533778 6.301274 5.784990 5.639781 3.597714 2.397741 4.291424 0.000000 9.120098 2.871499 10.784947 5.368734 7.219760 6.112433 6.380720 8.440798 7.059334 4.677839 6.070915 3.413025 2.155718 3.873498 7.062331 1.082897 3.406983 8.382669 8.422279 6.868343 2.154791 9.433397 8.057727 9.253890 7.246810 7.010470 8.049310 4.835277 5.543259 2.470912 4.956075 0.000000 7.222941 2.870823 7.674188 5.837909 6.699248 4.660237 6.213489 7.482746 6.759923 4.679325 5.510547 3.411188 3.871411 2.156417 4.956303 3.407431 1.082880 7.430649 6.132482 4.413598 2.153070 6.767885 5.245637 6.370370 6.731359 7.352468 7.453017 5.418412 4.714440 4.956348 2.474142 4.299431 0.000000 3.874789 9.674332 4.923400 5.530358 2.133530 4.163257 3.239081 2.154640 2.857578 6.740124 3.947461 7.111619 7.859309 7.099228 3.493529 8.521023 7.822884 1.078730 3.260354 3.902180 8.487178 3.459772 4.060971 3.840502 3.161578 3.574963 2.524804 7.643951 6.602399 8.140237 6.774363 9.245181 8.074343 0.000000 4.884777 5.453114 4.880684 4.734390 3.490439 2.617705 3.211209 3.912887 4.046570 4.741303 3.418715 4.175819 4.915863 3.471567 2.140915 5.060285 3.661734 3.894486 3.378945 1.082987 4.480236 3.872819 2.147115 3.381896 3.460296 4.880834 4.641738 5.818769 4.681489 5.707774 3.305060 5.921911 3.664931 4.547426 0.000000 2.843078 10.193170 2.869705 6.925709 5.077767 4.609542 6.035729 5.143250 5.251090 7.283941 5.292575 7.670569 8.855949 7.132630 3.418819 9.484644 7.887454 4.470774 2.151224 3.871583 9.029007 1.081738 3.407947 2.156581 6.007663 6.294184 4.696952 8.230041 6.606077 9.436247 6.311746 10.456971 7.755803 3.864172 4.954513 0.000000 5.623911 7.122663 2.877756 6.991431 4.749830 4.565889 4.658345 4.038780 5.653024 7.066524 5.424806 6.579274 7.357115 5.683420 3.412133 7.357594 5.669924 4.396628 3.860956 2.147961 6.555122 3.404646 1.082397 2.154780 4.195115 6.602882 5.934010 8.156437 6.806844 8.180099 5.284305 8.173221 5.274095 4.786693 2.478882 4.302035 0.000000 6.985404 7.259609 6.357660 6.170810 3.132764 5.183183 2.101755 2.155382 4.473225 7.089986 5.026708 6.637745 6.753692 6.539624 4.847582 6.775419 6.563446 3.144545 5.709003 4.172500 6.670648 5.961379 4.479333 5.388178 1.079326 4.775271 5.198129 8.010110 7.424299 7.127445 6.754928 7.165893 6.802931 4.174800 3.820523 6.842070 4.396015 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177217 0.1065258 0.0937110 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= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.66D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 672 672 672 672 672 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80874456515 -2653.80874456553 -0.000000000381 -2653.80874457 2 2.646223524239e+03 -1.171998386088e+04 3.690476999576e+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. 11703 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 3.83D+02 4.76D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 7.22D+01 1.30D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 6.05D-01 5.89D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 4.46D-03 5.58D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.35D-05 2.37D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 2.66D-08 1.11D-05. 66 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 4.76D-11 4.39D-07. 5 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 7.38D-14 2.60D-08. 3 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 1.32D-16 1.96D-09. 2 vectors produced by pass 9 Test12= 5.81D-14 1.00D-09 XBig12= 9.82D-17 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 760 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 382.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 420.970 27.911 437.881 -40.265 24.981 288.400 467.933 28.630 517.742 -54.094 29.874 339.282 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT125552.200S Fri Jul 23 07:37:14 2021 -3.18269329e-01 -2.02444160e+00 -6.31095733e-01 4.20970219e+02 2.79112395e+01 4.37881213e+02 -4.02646674e+01 2.49807843e+01 2.88400334e+02 -6.5806 0.0025 0.0026 0.0027 7.2401 8.5353 16.1920 20.6435 35.4345 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 16.0972 19.0815 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1.982 5.507 4 0.594 1.982 5.343 5 0.595 1.978 4.869 6 0.595 1.977 4.785 7 0.599 1.967 4.083 8 0.601 1.960 3.796 9 0.604 1.950 3.480 10 0.605 1.947 3.391 11 0.611 1.925 2.975 12 0.619 1.901 2.653 13 0.625 1.882 2.458 14 0.629 1.869 2.346 15 0.639 1.836 2.111 16 0.666 1.754 1.694 17 0.672 1.735 1.620 18 0.673 1.730 1.603 19 0.694 1.669 1.403 20 0.713 1.614 1.257 21 0.717 1.602 1.228 22 0.733 1.559 1.131 23 0.749 1.515 1.043 24 0.762 1.482 0.983 25 0.763 1.477 0.974 26 0.781 1.431 0.899 27 0.786 1.419 0.880 28 0.816 1.343 0.772 29 0.830 1.310 0.730 30 0.849 1.266 0.676 31 0.870 1.218 0.623 32 0.920 1.109 0.515 33 0.934 1.079 0.489 0.785825e-99 -99.104674 -228.196945 0.535002e+26 25.728356 59.241728 0.880731e+10 9.944843 22.898848 0.100000e+01 0.000000 0.000000 0.326301e+09 8.513618 19.603330 0.186163e+08 7.269894 16.739551 8 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8087446 1.233E-9 2.829E-6 0.2713952 0.293831 -2653.5149135 -2653.5139694 -2653.5932845 -5.4249169,2.5305692,2.8943477,-1.431761,0.7157446,-5.142156 C01 [X(C17H13Cl3N4S1)] 0.7441205 -0.6302535 1.9097137 -0.1109274 0.0262178 -0.0508206 0.0132911 -0.1211534 0.1500894 -0.0775057 0.1217692 -0.9483777 -0.204157 -0.0324104 0.2573361 -0.046829 -0.1768426 0.1951235 0.3325236 0.2052695 -1.0477858 -0.8032624 0.444083 -0.293629 0.4025249 -0.3351332 0.1719376 -0.2792061 0.1830139 -0.2667472 -0.9647021 0.2782844 -0.0750197 0.1520139 -0.1900317 0.160804 -0.2319867 0.1558159 -0.3081229 -0.3555841 -0.125666 -0.2154538 -0.0743803 -0.2119912 0.0127508 -0.492439 -0.0274579 -0.5751458 -1.766949 0.6636958 -0.3387546 1.1440095 -1.4253248 0.4482648 -0.5652038 0.4235913 -0.5518709 -0.7388786 0.0168912 -0.1562401 0.1416793 -0.2884651 0.0213247 0.1323164 0.0512662 -0.1170838 -0.6825258 0.0173322 -0.0289068 0.028072 -0.4028862 -0.0709076 -0.1843095 -0.1551089 -0.852029 0.1941076 -0.0488843 0.2327137 0.090949 0.2867922 0.0271267 0.2970117 0.1438857 0.5783955 0.4243906 0.2324452 -0.2111563 0.3160489 0.2023728 -0.0854772 -0.1208717 -0.086925 0.2652671 1.7443739 -0.4941773 0.4376619 -1.0855239 1.1825445 -0.3818901 0.6959267 -0.3859291 0.1933318 -0.0996407 -0.0351107 -0.0983357 -0.082866 -0.0744905 -0.1240993 -0.1958818 -0.0827686 0.0917965 -0.0710587 -0.0382746 -0.0452394 -0.1226195 0.0349138 -0.0335948 -0.0013575 -0.0553354 -0.0091595 -0.0767561 -0.1015948 -0.0467447 -0.0543557 -0.0338696 -0.02534 -0.0335795 0.0448827 0.0010896 1.2476196 -0.7235458 0.3002793 -0.6890762 0.6445563 -0.1163306 0.4590263 -0.2594474 -0.0631744 -0.1163542 -0.0643986 0.0104875 -0.0799895 -0.1223419 0.1213597 0.0298226 0.1403631 -0.3256905 -0.1529399 -0.0341466 0.084609 -0.0381122 -0.0516842 -0.0225827 0.1384206 -0.0482982 -0.3261655 0.5754984 0.0971109 0.3910624 -0.1068413 0.0767396 -0.0113578 0.3666146 0.037862 0.5245832 -0.1196706 0.0789414 -0.087723 0.1318551 -0.1688375 -0.1134707 0.1337585 -0.1748548 1.3138433 -0.2369266 0.078792 0.0601797 0.0408945 -0.1816024 -0.0453631 -0.2732054 0.1274201 0.0132053 0.1376031 -0.0201122 -0.3800952 0.0067091 0.1864434 -0.3048201 -0.4329655 -0.2893229 1.3936554 -0.2054714 0.0679026 -0.056441 0.0830821 -0.1561544 0.0568768 -0.0995824 0.0522295 -0.2391561 -0.1318159 0.0158563 -0.1110133 0.0563854 -0.1624673 0.0784996 -0.0664365 0.0410837 -0.0140469 0.9705076 -0.5997312 0.4008215 -0.5824921 0.2889764 -0.2382475 0.4153865 -0.2627912 0.2061001 0.5251388 -0.1696994 -0.1268121 -0.1261316 0.0490733 0.0721221 -0.1405035 0.0677577 0.4238246 0.0441473 0.0482319 -0.1132414 0.0815373 -0.0130645 0.0444297 -0.0834412 -0.0490094 0.0427687 -0.0042615 -0.034891 0.0204707 0.0072846 0.1157683 -0.0595344 -0.0528263 -0.0436562 0.0571061 -0.0622167 -0.0019636 -0.0390638 -0.0438549 0.071605 0.075556 0.0236141 0.0525531 -0.0078171 0.0345521 -0.0153625 0.0777958 -0.0524034 -0.0543587 -0.0450113 0.0949924 0.0105572 0.0481063 0.1449693 0.0523127 -0.0050889 0.0728527 -0.00357 0.086248 -0.0180248 0.0905161 0.0472557 0.0944083 0.0915842 0.0687328 0.0937486 0.0681985 -0.0293783 0.0624293 -0.0437161 0.0509179 0.1094949 0.0731408 0.0625682 0.0767239 0.0881048 -0.037966 0.0837435 -0.0422989 0.0698313 0.1533302 0.0603246 -0.0122993 0.0592134 0.0335536 0.0661806 0.0035159 0.0826371 0.075826 0.1354653 0.026029 0.0185305 0.033645 0.2003477 -0.0293297 -0.0040364 -0.0212037 0.0751162 0.0570399 0.0607153 0.0443124 0.0635543 0.1538603 -0.0185082 0.0511447 -0.0126145 0.0558503 0.0821569 0.054013 0.0358529 0.0395365 0.1613973 -0.013467 0.036676 -0.0045821 0.0918581 0.1209407 0.0410477 -0.0312536 0.0303968 0.1551122 0.0312858 -0.0246419 0.040862 0.0043505 0.108354 0.015017 0.0199178 0.0194678 0.1739091 -0.0133033 0.0210819 -0.0280155 0.0282934 405.8318206|-73.0156954|324.0022683|-3.6197244|-42.2849455|417.4176775 -0.000004340 -0.000001666 -0.000004539 0.000002617 0.000001442 0.000005098 0.000001014 -0.000000258 -0.000002507 -0.000003189 0.000001280 0.000002358 0.000002418 -0.000000398 -0.000000185 0.000004205 0.000002302 0.000001789 -0.000000903 -0.000006615 0.000000233 0.000001049 -0.000003199 -0.000002756 -0.000001391 0.000002273 -0.000004027 -0.000001202 -0.000005479 0.000003021 0.000000373 -0.000004597 -0.000003366 -0.000000425 0.000003016 0.000001082 -0.000000340 -0.000001177 0.000002765 0.000001530 -0.000004685 0.000007311 -0.000003997 0.000003242 -0.000003561 0.000002494 -0.000001332 0.000006903 0.000001661 0.000002016 0.000002558 -0.000003270 0.000002628 -0.000000779 -0.000000562 -0.000000207 0.000006741 0.000001612 -0.000001848 0.000000807 0.000002491 0.000004488 -0.000003428 -0.000000451 -0.000001043 -0.000003896 0.000001006 0.000000334 -0.000002141 -0.000003330 0.000002288 -0.000002647 0.000003808 0.000007246 -0.000007103 0.000000078 -0.000001025 -0.000000731 -0.000001575 -0.000002585 -0.000003261 -0.000000787 0.000000943 0.000003439 -0.000003011 -0.000000762 0.000001036 -0.000000398 0.000000569 0.000002383 -0.000003031 0.000001071 0.000002279 0.000001517 0.000000969 0.000002853 0.000001201 0.000000730 0.000003437 -0.000000884 -0.000001102 -0.000003406 0.000001549 0.000000266 -0.000000486 -0.000001676 -0.000000880 -0.000002540 0.000001578 0.000001034 -0.000001810 0.000002565 0.000000723 -0.000002924 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imibenconazole_cis CONF38 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 2729.5333958016 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 -0.0508626132 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.552017 0.000000 5.425282 9.867407 0.000000 4.677233 7.001967 8.511059 0.000000 4.269352 7.943045 5.982998 3.880090 0.000000 3.059286 6.629052 5.957842 2.652715 3.014157 0.000000 5.409707 7.043320 6.442315 4.157674 1.358456 3.485911 0.000000 5.505742 8.616697 5.080153 5.999197 2.186553 4.641033 2.258496 0.000000 3.630840 8.130652 6.735931 2.742539 1.452344 2.504730 2.446950 3.604377 0.000000 5.143395 6.058630 8.736056 1.847549 5.167141 2.893651 5.290397 7.094334 4.224968 0.000000 3.412002 7.076752 6.784052 1.768963 2.476604 1.268314 3.037179 4.501842 1.529158 2.810782 0.000000 5.975067 4.552927 8.642804 2.812185 5.377700 3.219388 5.151760 7.032543 4.797297 1.505712 3.397436 0.000000 7.198798 4.023741 9.648613 3.406286 5.921616 4.328718 5.432166 7.509631 5.447591 2.523108 4.258410 1.399433 0.000000 5.869511 4.025379 7.806588 3.812796 5.567469 3.158084 5.321633 6.916749 5.229328 2.524038 3.806755 1.397461 2.406662 0.000000 2.744968 7.118577 4.558468 3.991630 2.952975 1.400877 3.531783 3.984495 2.968835 4.250569 2.357173 4.395646 5.482874 3.985623 0.000000 8.154933 2.732678 9.889722 4.666625 6.569856 5.163730 5.847962 7.851866 6.363058 3.808684 5.249202 2.430564 1.391698 2.790611 6.110266 0.000000 7.001410 2.731569 8.088181 4.975850 6.253298 4.224624 5.747990 7.285443 6.178948 3.810205 4.889653 2.429484 2.788536 1.393842 4.802554 2.427395 0.000000 4.364793 8.812671 5.146827 5.131164 1.346776 3.844721 2.213203 1.323331 2.528909 6.335230 3.581290 6.529923 7.149598 6.532543 3.292118 7.713516 7.143901 0.000000 1.763143 8.456245 4.012780 4.831424 3.556850 2.461312 4.463621 4.361704 3.481914 5.179900 3.205676 5.575201 6.744810 5.179291 1.402586 7.453919 6.063617 3.499383 0.000000 4.033704 6.463574 4.021219 4.887755 3.313145 2.419086 3.439742 3.677524 3.830399 5.006321 3.334244 4.729640 5.648921 4.050062 1.402387 5.961599 4.463762 3.467237 2.400633 0.000000 8.048335 1.768626 9.148826 5.305572 6.704765 5.099254 5.982005 7.731349 6.670227 4.290026 5.497053 2.784317 2.395325 2.396544 5.797149 1.391832 1.389721 7.694561 7.135848 5.418049 0.000000 2.715358 9.140646 2.722827 6.184508 4.314171 3.734556 5.149552 4.447815 4.577068 6.500882 4.504160 6.758000 7.902519 6.185793 2.441963 8.471644 6.885757 3.836203 1.391393 2.789871 7.997548 0.000000 4.541543 7.315289 2.733741 6.221682 4.098370 3.699649 4.267908 3.754482 4.837859 6.358446 4.588377 6.069032 6.976776 5.265819 2.433090 7.176336 5.513844 3.790077 2.778573 1.387602 6.493034 2.424908 0.000000 4.005166 8.618631 1.764057 6.757587 4.524263 4.193826 5.041576 4.139266 5.134759 6.986920 5.045964 6.949445 7.983630 6.205642 2.794507 8.332346 6.634665 3.949176 2.389148 2.395529 7.701672 1.388475 1.391795 0.000000 5.989904 7.525183 5.904076 5.445583 2.091537 4.394125 1.321198 1.362620 3.486846 6.483423 4.172190 6.232577 6.513377 6.195234 4.045936 6.746577 6.440735 2.103028 4.816821 3.609803 6.698461 5.157076 4.023514 4.781501 0.000000 4.533032 8.422015 7.773509 2.672400 2.078351 3.358021 2.750137 4.157048 1.090908 4.418678 2.171046 5.047488 5.475068 5.719323 4.014122 6.441061 6.654960 3.197641 4.559398 4.809731 6.956983 5.655989 5.849450 6.199880 3.876809 0.000000 2.941770 9.051361 6.537716 3.360829 2.066958 2.900325 3.322393 3.911138 1.091726 4.773164 2.147349 5.536302 6.326650 5.902094 3.125961 7.304368 6.940017 2.637921 3.172990 4.184607 7.558763 4.215629 5.017348 5.012806 4.144944 1.766851 0.000000 5.918917 6.536088 9.795838 2.351269 6.055349 3.938162 6.176857 8.057398 5.003568 1.092087 3.708632 2.157835 2.764845 3.314900 5.305318 4.107788 4.499996 7.263692 6.155850 6.097793 4.795939 7.498952 7.447672 8.046874 7.417134 5.022600 5.508386 0.000000 4.438245 6.546764 8.213662 2.412450 5.311907 2.627362 5.630649 7.176513 4.345961 1.089389 2.873290 2.163736 3.427625 2.643046 3.857635 4.588283 4.031820 6.337267 4.594317 4.750219 4.806541 5.897708 6.019081 6.491707 6.741772 4.741433 4.687836 1.771496 0.000000 7.564358 4.872718 10.399085 3.276135 6.143378 4.831243 5.688454 7.869113 5.534152 2.727544 4.488052 2.155684 1.084971 3.392997 6.086558 2.140107 3.873483 7.443331 7.291840 6.388896 3.376530 8.519894 7.748153 8.699524 6.856354 5.353661 6.413839 2.643021 3.775519 0.000000 5.117562 4.874224 7.121956 3.991215 5.513991 2.769266 5.491623 6.824112 5.138299 2.726402 3.687416 2.150355 3.390100 1.082613 3.422386 3.873192 2.142795 6.344598 4.452498 3.620457 3.376529 5.421524 4.755534 5.533778 6.301274 5.784990 5.639781 3.597714 2.397741 4.291424 0.000000 9.120098 2.871499 10.784947 5.368734 7.219760 6.112433 6.380720 8.440798 7.059334 4.677839 6.070915 3.413025 2.155718 3.873498 7.062331 1.082897 3.406983 8.382669 8.422279 6.868343 2.154791 9.433397 8.057727 9.253890 7.246810 7.010470 8.049310 4.835277 5.543259 2.470912 4.956075 0.000000 7.222941 2.870823 7.674188 5.837909 6.699248 4.660237 6.213489 7.482746 6.759923 4.679325 5.510547 3.411188 3.871411 2.156417 4.956303 3.407431 1.082880 7.430649 6.132482 4.413598 2.153070 6.767885 5.245637 6.370370 6.731359 7.352468 7.453017 5.418412 4.714440 4.956348 2.474142 4.299431 0.000000 3.874789 9.674332 4.923400 5.530358 2.133530 4.163257 3.239081 2.154640 2.857578 6.740124 3.947461 7.111619 7.859309 7.099228 3.493529 8.521023 7.822884 1.078730 3.260354 3.902180 8.487178 3.459772 4.060971 3.840502 3.161578 3.574963 2.524804 7.643951 6.602399 8.140237 6.774363 9.245181 8.074343 0.000000 4.884777 5.453114 4.880684 4.734390 3.490439 2.617705 3.211209 3.912887 4.046570 4.741303 3.418715 4.175819 4.915863 3.471567 2.140915 5.060285 3.661734 3.894486 3.378945 1.082987 4.480236 3.872819 2.147115 3.381896 3.460296 4.880834 4.641738 5.818769 4.681489 5.707774 3.305060 5.921911 3.664931 4.547426 0.000000 2.843078 10.193170 2.869705 6.925709 5.077767 4.609542 6.035729 5.143250 5.251090 7.283941 5.292575 7.670569 8.855949 7.132630 3.418819 9.484644 7.887454 4.470774 2.151224 3.871583 9.029007 1.081738 3.407947 2.156581 6.007663 6.294184 4.696952 8.230041 6.606077 9.436247 6.311746 10.456971 7.755803 3.864172 4.954513 0.000000 5.623911 7.122663 2.877756 6.991431 4.749830 4.565889 4.658345 4.038780 5.653024 7.066524 5.424806 6.579274 7.357115 5.683420 3.412133 7.357594 5.669924 4.396628 3.860956 2.147961 6.555122 3.404646 1.082397 2.154780 4.195115 6.602882 5.934010 8.156437 6.806844 8.180099 5.284305 8.173221 5.274095 4.786693 2.478882 4.302035 0.000000 6.985404 7.259609 6.357660 6.170810 3.132764 5.183183 2.101755 2.155382 4.473225 7.089986 5.026708 6.637745 6.753692 6.539624 4.847582 6.775419 6.563446 3.144545 5.709003 4.172500 6.670648 5.961379 4.479333 5.388178 1.079326 4.775271 5.198129 8.010110 7.424299 7.127445 6.754928 7.165893 6.802931 4.174800 3.820523 6.842070 4.396015 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177217 0.1065258 0.0937110 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= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.66D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 672 672 672 672 672 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80874456560 -2653.80874457 1 2.646223524285e+03 -1.171998386172e+04 3.690477000366e+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. PT1136.500S Fri Jul 23 07:38:32 2021 GINC-CIBELES2-305 PAULAPLA 23-Jul-2021 0 Wavefunction imibenconazole_cis CONF38 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8087446 RMSD=4.154e-09 Dipole=0.7441205,-0.6302535,1.9097137 Quadrupole=-5.4249173,2.5305695,2.8943479,-1.4317609,0.7157447,-5.1421559 PG=C01 [X(C17H13Cl3N4S1)] 0 -1.9335959206 0.8564259543 3.2300588968 0 4.4326244362 0.8688473257 -3.8911851408 0 -4.7675404852 2.8669671319 -0.9364941944 0 1.7312749716 -1.7773444812 2.0018544822 0 -1.6827809533 -2.1335406007 0.1928634689 0 0.1158033676 0.1154642146 1.082928012 0 -1.0818629757 -2.4166027227 -0.9921161396 0 -3.2759443122 -1.9759180221 -1.2964318679 0 -0.9279004846 -2.1342858578 1.4336120494 0 2.8727440363 -0.3338261075 1.8383304618 0 0.2005145397 -1.1023164898 1.4271013903 0 3.261865705 -0.0310421419 0.4156311198 0 4.089567334 -0.9063382556 -0.2965337893 0 2.8092545482 1.1299539301 -0.2169269484 0 -1.0637392559 0.7205198325 0.6301115169 0 4.4549041596 -0.6395853832 -1.612662922 0 3.1671165663 1.416512734 -1.533215206 0 -2.9885753854 -1.872707094 -0.0088090046 0 -2.0779017208 1.1516082372 1.4978010098 0 -1.205853354 1.0112314877 -0.7344326643 0 3.9826300786 0.5222391511 -2.2162504882 0 -3.210402702 1.8127391409 1.0326969755 0 -2.3326902202 1.6573902706 -1.2224447276 0 -3.3269376714 2.0487667462 -0.3305978329 0 -2.0776489945 -2.3081137068 -1.853629115 0 -0.534676135 -3.1373425331 1.6048768442 0 -1.6185640615 -1.897669919 2.2453148258 0 3.7392373399 -0.6322364226 2.4322950945 0 2.3975245162 0.5191565895 2.3213989903 0 4.4521808852 -1.8124423671 0.1774366376 0 2.1637678185 1.8152024557 0.3177061014 0 5.095338253 -1.3220870391 -2.157366793 0 2.8102587866 2.3171237912 -2.0171387712 0 -3.6623272151 -1.6088826543 0.7912620703 0 -0.4213378035 0.6977587784 -1.4120249412 0 -3.9816802576 2.1277349942 1.7226718926 0 -2.4363593156 1.8495667838 -2.2825883928 0 -1.9373224888 -2.472574958 -2.9110818927 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 CONF38 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 2729.5333958016 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 -0.0508626132 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.552017 0.000000 5.425282 9.867407 0.000000 4.677233 7.001967 8.511059 0.000000 4.269352 7.943045 5.982998 3.880090 0.000000 3.059286 6.629052 5.957842 2.652715 3.014157 0.000000 5.409707 7.043320 6.442315 4.157674 1.358456 3.485911 0.000000 5.505742 8.616697 5.080153 5.999197 2.186553 4.641033 2.258496 0.000000 3.630840 8.130652 6.735931 2.742539 1.452344 2.504730 2.446950 3.604377 0.000000 5.143395 6.058630 8.736056 1.847549 5.167141 2.893651 5.290397 7.094334 4.224968 0.000000 3.412002 7.076752 6.784052 1.768963 2.476604 1.268314 3.037179 4.501842 1.529158 2.810782 0.000000 5.975067 4.552927 8.642804 2.812185 5.377700 3.219388 5.151760 7.032543 4.797297 1.505712 3.397436 0.000000 7.198798 4.023741 9.648613 3.406286 5.921616 4.328718 5.432166 7.509631 5.447591 2.523108 4.258410 1.399433 0.000000 5.869511 4.025379 7.806588 3.812796 5.567469 3.158084 5.321633 6.916749 5.229328 2.524038 3.806755 1.397461 2.406662 0.000000 2.744968 7.118577 4.558468 3.991630 2.952975 1.400877 3.531783 3.984495 2.968835 4.250569 2.357173 4.395646 5.482874 3.985623 0.000000 8.154933 2.732678 9.889722 4.666625 6.569856 5.163730 5.847962 7.851866 6.363058 3.808684 5.249202 2.430564 1.391698 2.790611 6.110266 0.000000 7.001410 2.731569 8.088181 4.975850 6.253298 4.224624 5.747990 7.285443 6.178948 3.810205 4.889653 2.429484 2.788536 1.393842 4.802554 2.427395 0.000000 4.364793 8.812671 5.146827 5.131164 1.346776 3.844721 2.213203 1.323331 2.528909 6.335230 3.581290 6.529923 7.149598 6.532543 3.292118 7.713516 7.143901 0.000000 1.763143 8.456245 4.012780 4.831424 3.556850 2.461312 4.463621 4.361704 3.481914 5.179900 3.205676 5.575201 6.744810 5.179291 1.402586 7.453919 6.063617 3.499383 0.000000 4.033704 6.463574 4.021219 4.887755 3.313145 2.419086 3.439742 3.677524 3.830399 5.006321 3.334244 4.729640 5.648921 4.050062 1.402387 5.961599 4.463762 3.467237 2.400633 0.000000 8.048335 1.768626 9.148826 5.305572 6.704765 5.099254 5.982005 7.731349 6.670227 4.290026 5.497053 2.784317 2.395325 2.396544 5.797149 1.391832 1.389721 7.694561 7.135848 5.418049 0.000000 2.715358 9.140646 2.722827 6.184508 4.314171 3.734556 5.149552 4.447815 4.577068 6.500882 4.504160 6.758000 7.902519 6.185793 2.441963 8.471644 6.885757 3.836203 1.391393 2.789871 7.997548 0.000000 4.541543 7.315289 2.733741 6.221682 4.098370 3.699649 4.267908 3.754482 4.837859 6.358446 4.588377 6.069032 6.976776 5.265819 2.433090 7.176336 5.513844 3.790077 2.778573 1.387602 6.493034 2.424908 0.000000 4.005166 8.618631 1.764057 6.757587 4.524263 4.193826 5.041576 4.139266 5.134759 6.986920 5.045964 6.949445 7.983630 6.205642 2.794507 8.332346 6.634665 3.949176 2.389148 2.395529 7.701672 1.388475 1.391795 0.000000 5.989904 7.525183 5.904076 5.445583 2.091537 4.394125 1.321198 1.362620 3.486846 6.483423 4.172190 6.232577 6.513377 6.195234 4.045936 6.746577 6.440735 2.103028 4.816821 3.609803 6.698461 5.157076 4.023514 4.781501 0.000000 4.533032 8.422015 7.773509 2.672400 2.078351 3.358021 2.750137 4.157048 1.090908 4.418678 2.171046 5.047488 5.475068 5.719323 4.014122 6.441061 6.654960 3.197641 4.559398 4.809731 6.956983 5.655989 5.849450 6.199880 3.876809 0.000000 2.941770 9.051361 6.537716 3.360829 2.066958 2.900325 3.322393 3.911138 1.091726 4.773164 2.147349 5.536302 6.326650 5.902094 3.125961 7.304368 6.940017 2.637921 3.172990 4.184607 7.558763 4.215629 5.017348 5.012806 4.144944 1.766851 0.000000 5.918917 6.536088 9.795838 2.351269 6.055349 3.938162 6.176857 8.057398 5.003568 1.092087 3.708632 2.157835 2.764845 3.314900 5.305318 4.107788 4.499996 7.263692 6.155850 6.097793 4.795939 7.498952 7.447672 8.046874 7.417134 5.022600 5.508386 0.000000 4.438245 6.546764 8.213662 2.412450 5.311907 2.627362 5.630649 7.176513 4.345961 1.089389 2.873290 2.163736 3.427625 2.643046 3.857635 4.588283 4.031820 6.337267 4.594317 4.750219 4.806541 5.897708 6.019081 6.491707 6.741772 4.741433 4.687836 1.771496 0.000000 7.564358 4.872718 10.399085 3.276135 6.143378 4.831243 5.688454 7.869113 5.534152 2.727544 4.488052 2.155684 1.084971 3.392997 6.086558 2.140107 3.873483 7.443331 7.291840 6.388896 3.376530 8.519894 7.748153 8.699524 6.856354 5.353661 6.413839 2.643021 3.775519 0.000000 5.117562 4.874224 7.121956 3.991215 5.513991 2.769266 5.491623 6.824112 5.138299 2.726402 3.687416 2.150355 3.390100 1.082613 3.422386 3.873192 2.142795 6.344598 4.452498 3.620457 3.376529 5.421524 4.755534 5.533778 6.301274 5.784990 5.639781 3.597714 2.397741 4.291424 0.000000 9.120098 2.871499 10.784947 5.368734 7.219760 6.112433 6.380720 8.440798 7.059334 4.677839 6.070915 3.413025 2.155718 3.873498 7.062331 1.082897 3.406983 8.382669 8.422279 6.868343 2.154791 9.433397 8.057727 9.253890 7.246810 7.010470 8.049310 4.835277 5.543259 2.470912 4.956075 0.000000 7.222941 2.870823 7.674188 5.837909 6.699248 4.660237 6.213489 7.482746 6.759923 4.679325 5.510547 3.411188 3.871411 2.156417 4.956303 3.407431 1.082880 7.430649 6.132482 4.413598 2.153070 6.767885 5.245637 6.370370 6.731359 7.352468 7.453017 5.418412 4.714440 4.956348 2.474142 4.299431 0.000000 3.874789 9.674332 4.923400 5.530358 2.133530 4.163257 3.239081 2.154640 2.857578 6.740124 3.947461 7.111619 7.859309 7.099228 3.493529 8.521023 7.822884 1.078730 3.260354 3.902180 8.487178 3.459772 4.060971 3.840502 3.161578 3.574963 2.524804 7.643951 6.602399 8.140237 6.774363 9.245181 8.074343 0.000000 4.884777 5.453114 4.880684 4.734390 3.490439 2.617705 3.211209 3.912887 4.046570 4.741303 3.418715 4.175819 4.915863 3.471567 2.140915 5.060285 3.661734 3.894486 3.378945 1.082987 4.480236 3.872819 2.147115 3.381896 3.460296 4.880834 4.641738 5.818769 4.681489 5.707774 3.305060 5.921911 3.664931 4.547426 0.000000 2.843078 10.193170 2.869705 6.925709 5.077767 4.609542 6.035729 5.143250 5.251090 7.283941 5.292575 7.670569 8.855949 7.132630 3.418819 9.484644 7.887454 4.470774 2.151224 3.871583 9.029007 1.081738 3.407947 2.156581 6.007663 6.294184 4.696952 8.230041 6.606077 9.436247 6.311746 10.456971 7.755803 3.864172 4.954513 0.000000 5.623911 7.122663 2.877756 6.991431 4.749830 4.565889 4.658345 4.038780 5.653024 7.066524 5.424806 6.579274 7.357115 5.683420 3.412133 7.357594 5.669924 4.396628 3.860956 2.147961 6.555122 3.404646 1.082397 2.154780 4.195115 6.602882 5.934010 8.156437 6.806844 8.180099 5.284305 8.173221 5.274095 4.786693 2.478882 4.302035 0.000000 6.985404 7.259609 6.357660 6.170810 3.132764 5.183183 2.101755 2.155382 4.473225 7.089986 5.026708 6.637745 6.753692 6.539624 4.847582 6.775419 6.563446 3.144545 5.709003 4.172500 6.670648 5.961379 4.479333 5.388178 1.079326 4.775271 5.198129 8.010110 7.424299 7.127445 6.754928 7.165893 6.802931 4.174800 3.820523 6.842070 4.396015 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177217 0.1065258 0.0937110 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= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.66D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 672 672 672 672 672 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80874456560 -2653.80874457 1 2.646223524285e+03 -1.171998386172e+04 3.690477000366e+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 4.1436 299.22 0.0765 0.000 105 106 0.66502 105 108 -0.11748 -2653.65647045 2 Singlet-A 4.5978 269.66 0.0410 0.000 102 106 0.18006 102 110 0.10683 105 107 0.57457 105 108 0.29688 3 Singlet-A 4.8086 257.84 0.1143 0.000 104 106 -0.28319 105 106 0.14434 105 107 -0.29100 105 108 0.50035 105 109 0.12934 105 110 0.11582 4 Singlet-A 4.8823 253.94 0.0879 0.000 104 106 0.56416 105 107 -0.17277 105 108 0.29671 105 110 -0.14349 5 Singlet-A 4.9805 248.94 0.0161 0.000 101 107 -0.11273 101 108 0.11353 103 106 0.36359 103 107 -0.21693 103 108 0.18224 104 106 -0.14101 104 107 -0.13808 104 109 -0.23282 104 110 0.17572 105 109 0.22308 105 110 -0.25866 6 Singlet-A 5.0415 245.93 0.1103 0.000 103 106 -0.28523 103 108 0.12612 104 106 0.21868 105 108 -0.10135 105 109 0.50192 105 110 0.16536 105 112 -0.14653 7 Singlet-A 5.1215 242.09 0.0077 0.000 103 106 0.16934 104 107 -0.19256 104 108 0.18446 104 109 0.10776 105 110 0.33081 105 111 -0.26231 105 112 0.38914 8 Singlet-A 5.1389 241.27 0.0139 0.000 103 106 -0.24462 104 107 0.15089 104 108 -0.21361 104 109 -0.10774 105 110 -0.20139 105 112 0.51079 9 Singlet-A 5.1670 239.95 0.0181 0.000 103 106 0.29028 103 107 0.34702 103 108 -0.24969 104 107 0.23020 104 109 0.14058 105 109 0.31468 105 110 -0.14094 105 111 -0.13107 10 Singlet-A 5.2196 237.53 0.0316 0.000 101 107 -0.14708 103 106 0.15935 104 107 0.29901 104 108 -0.15480 104 109 -0.24545 104 110 0.18415 105 109 -0.17674 105 110 0.32483 105 111 -0.23553 PT51551.800S Fri Jul 23 08:32:31 2021 GINC-CIBELES2-305 PAULAPLA 23-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF38 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8087446 RMSD=4.572e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 -1.9335959206 0.8564259543 3.2300588968 0 4.4326244362 0.8688473257 -3.8911851408 0 -4.7675404852 2.8669671319 -0.9364941944 0 1.7312749716 -1.7773444812 2.0018544822 0 -1.6827809533 -2.1335406007 0.1928634689 0 0.1158033676 0.1154642146 1.082928012 0 -1.0818629757 -2.4166027227 -0.9921161396 0 -3.2759443122 -1.9759180221 -1.2964318679 0 -0.9279004846 -2.1342858578 1.4336120494 0 2.8727440363 -0.3338261075 1.8383304618 0 0.2005145397 -1.1023164898 1.4271013903 0 3.261865705 -0.0310421419 0.4156311198 0 4.089567334 -0.9063382556 -0.2965337893 0 2.8092545482 1.1299539301 -0.2169269484 0 -1.0637392559 0.7205198325 0.6301115169 0 4.4549041596 -0.6395853832 -1.612662922 0 3.1671165663 1.416512734 -1.533215206 0 -2.9885753854 -1.872707094 -0.0088090046 0 -2.0779017208 1.1516082372 1.4978010098 0 -1.205853354 1.0112314877 -0.7344326643 0 3.9826300786 0.5222391511 -2.2162504882 0 -3.210402702 1.8127391409 1.0326969755 0 -2.3326902202 1.6573902706 -1.2224447276 0 -3.3269376714 2.0487667462 -0.3305978329 0 -2.0776489945 -2.3081137068 -1.853629115 0 -0.534676135 -3.1373425331 1.6048768442 0 -1.6185640615 -1.897669919 2.2453148258 0 3.7392373399 -0.6322364226 2.4322950945 0 2.3975245162 0.5191565895 2.3213989903 0 4.4521808852 -1.8124423671 0.1774366376 0 2.1637678185 1.8152024557 0.3177061014 0 5.095338253 -1.3220870391 -2.157366793 0 2.8102587866 2.3171237912 -2.0171387712 0 -3.6623272151 -1.6088826543 0.7912620703 0 -0.4213378035 0.6977587784 -1.4120249412 0 -3.9816802576 2.1277349942 1.7226718926 0 -2.4363593156 1.8495667838 -2.2825883928 0 -1.9373224888 -2.472574958 -2.9110818927 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 CONF38 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 2729.5333958016 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 -0.0508626132 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.552017 0.000000 5.425282 9.867407 0.000000 4.677233 7.001967 8.511059 0.000000 4.269352 7.943045 5.982998 3.880090 0.000000 3.059286 6.629052 5.957842 2.652715 3.014157 0.000000 5.409707 7.043320 6.442315 4.157674 1.358456 3.485911 0.000000 5.505742 8.616697 5.080153 5.999197 2.186553 4.641033 2.258496 0.000000 3.630840 8.130652 6.735931 2.742539 1.452344 2.504730 2.446950 3.604377 0.000000 5.143395 6.058630 8.736056 1.847549 5.167141 2.893651 5.290397 7.094334 4.224968 0.000000 3.412002 7.076752 6.784052 1.768963 2.476604 1.268314 3.037179 4.501842 1.529158 2.810782 0.000000 5.975067 4.552927 8.642804 2.812185 5.377700 3.219388 5.151760 7.032543 4.797297 1.505712 3.397436 0.000000 7.198798 4.023741 9.648613 3.406286 5.921616 4.328718 5.432166 7.509631 5.447591 2.523108 4.258410 1.399433 0.000000 5.869511 4.025379 7.806588 3.812796 5.567469 3.158084 5.321633 6.916749 5.229328 2.524038 3.806755 1.397461 2.406662 0.000000 2.744968 7.118577 4.558468 3.991630 2.952975 1.400877 3.531783 3.984495 2.968835 4.250569 2.357173 4.395646 5.482874 3.985623 0.000000 8.154933 2.732678 9.889722 4.666625 6.569856 5.163730 5.847962 7.851866 6.363058 3.808684 5.249202 2.430564 1.391698 2.790611 6.110266 0.000000 7.001410 2.731569 8.088181 4.975850 6.253298 4.224624 5.747990 7.285443 6.178948 3.810205 4.889653 2.429484 2.788536 1.393842 4.802554 2.427395 0.000000 4.364793 8.812671 5.146827 5.131164 1.346776 3.844721 2.213203 1.323331 2.528909 6.335230 3.581290 6.529923 7.149598 6.532543 3.292118 7.713516 7.143901 0.000000 1.763143 8.456245 4.012780 4.831424 3.556850 2.461312 4.463621 4.361704 3.481914 5.179900 3.205676 5.575201 6.744810 5.179291 1.402586 7.453919 6.063617 3.499383 0.000000 4.033704 6.463574 4.021219 4.887755 3.313145 2.419086 3.439742 3.677524 3.830399 5.006321 3.334244 4.729640 5.648921 4.050062 1.402387 5.961599 4.463762 3.467237 2.400633 0.000000 8.048335 1.768626 9.148826 5.305572 6.704765 5.099254 5.982005 7.731349 6.670227 4.290026 5.497053 2.784317 2.395325 2.396544 5.797149 1.391832 1.389721 7.694561 7.135848 5.418049 0.000000 2.715358 9.140646 2.722827 6.184508 4.314171 3.734556 5.149552 4.447815 4.577068 6.500882 4.504160 6.758000 7.902519 6.185793 2.441963 8.471644 6.885757 3.836203 1.391393 2.789871 7.997548 0.000000 4.541543 7.315289 2.733741 6.221682 4.098370 3.699649 4.267908 3.754482 4.837859 6.358446 4.588377 6.069032 6.976776 5.265819 2.433090 7.176336 5.513844 3.790077 2.778573 1.387602 6.493034 2.424908 0.000000 4.005166 8.618631 1.764057 6.757587 4.524263 4.193826 5.041576 4.139266 5.134759 6.986920 5.045964 6.949445 7.983630 6.205642 2.794507 8.332346 6.634665 3.949176 2.389148 2.395529 7.701672 1.388475 1.391795 0.000000 5.989904 7.525183 5.904076 5.445583 2.091537 4.394125 1.321198 1.362620 3.486846 6.483423 4.172190 6.232577 6.513377 6.195234 4.045936 6.746577 6.440735 2.103028 4.816821 3.609803 6.698461 5.157076 4.023514 4.781501 0.000000 4.533032 8.422015 7.773509 2.672400 2.078351 3.358021 2.750137 4.157048 1.090908 4.418678 2.171046 5.047488 5.475068 5.719323 4.014122 6.441061 6.654960 3.197641 4.559398 4.809731 6.956983 5.655989 5.849450 6.199880 3.876809 0.000000 2.941770 9.051361 6.537716 3.360829 2.066958 2.900325 3.322393 3.911138 1.091726 4.773164 2.147349 5.536302 6.326650 5.902094 3.125961 7.304368 6.940017 2.637921 3.172990 4.184607 7.558763 4.215629 5.017348 5.012806 4.144944 1.766851 0.000000 5.918917 6.536088 9.795838 2.351269 6.055349 3.938162 6.176857 8.057398 5.003568 1.092087 3.708632 2.157835 2.764845 3.314900 5.305318 4.107788 4.499996 7.263692 6.155850 6.097793 4.795939 7.498952 7.447672 8.046874 7.417134 5.022600 5.508386 0.000000 4.438245 6.546764 8.213662 2.412450 5.311907 2.627362 5.630649 7.176513 4.345961 1.089389 2.873290 2.163736 3.427625 2.643046 3.857635 4.588283 4.031820 6.337267 4.594317 4.750219 4.806541 5.897708 6.019081 6.491707 6.741772 4.741433 4.687836 1.771496 0.000000 7.564358 4.872718 10.399085 3.276135 6.143378 4.831243 5.688454 7.869113 5.534152 2.727544 4.488052 2.155684 1.084971 3.392997 6.086558 2.140107 3.873483 7.443331 7.291840 6.388896 3.376530 8.519894 7.748153 8.699524 6.856354 5.353661 6.413839 2.643021 3.775519 0.000000 5.117562 4.874224 7.121956 3.991215 5.513991 2.769266 5.491623 6.824112 5.138299 2.726402 3.687416 2.150355 3.390100 1.082613 3.422386 3.873192 2.142795 6.344598 4.452498 3.620457 3.376529 5.421524 4.755534 5.533778 6.301274 5.784990 5.639781 3.597714 2.397741 4.291424 0.000000 9.120098 2.871499 10.784947 5.368734 7.219760 6.112433 6.380720 8.440798 7.059334 4.677839 6.070915 3.413025 2.155718 3.873498 7.062331 1.082897 3.406983 8.382669 8.422279 6.868343 2.154791 9.433397 8.057727 9.253890 7.246810 7.010470 8.049310 4.835277 5.543259 2.470912 4.956075 0.000000 7.222941 2.870823 7.674188 5.837909 6.699248 4.660237 6.213489 7.482746 6.759923 4.679325 5.510547 3.411188 3.871411 2.156417 4.956303 3.407431 1.082880 7.430649 6.132482 4.413598 2.153070 6.767885 5.245637 6.370370 6.731359 7.352468 7.453017 5.418412 4.714440 4.956348 2.474142 4.299431 0.000000 3.874789 9.674332 4.923400 5.530358 2.133530 4.163257 3.239081 2.154640 2.857578 6.740124 3.947461 7.111619 7.859309 7.099228 3.493529 8.521023 7.822884 1.078730 3.260354 3.902180 8.487178 3.459772 4.060971 3.840502 3.161578 3.574963 2.524804 7.643951 6.602399 8.140237 6.774363 9.245181 8.074343 0.000000 4.884777 5.453114 4.880684 4.734390 3.490439 2.617705 3.211209 3.912887 4.046570 4.741303 3.418715 4.175819 4.915863 3.471567 2.140915 5.060285 3.661734 3.894486 3.378945 1.082987 4.480236 3.872819 2.147115 3.381896 3.460296 4.880834 4.641738 5.818769 4.681489 5.707774 3.305060 5.921911 3.664931 4.547426 0.000000 2.843078 10.193170 2.869705 6.925709 5.077767 4.609542 6.035729 5.143250 5.251090 7.283941 5.292575 7.670569 8.855949 7.132630 3.418819 9.484644 7.887454 4.470774 2.151224 3.871583 9.029007 1.081738 3.407947 2.156581 6.007663 6.294184 4.696952 8.230041 6.606077 9.436247 6.311746 10.456971 7.755803 3.864172 4.954513 0.000000 5.623911 7.122663 2.877756 6.991431 4.749830 4.565889 4.658345 4.038780 5.653024 7.066524 5.424806 6.579274 7.357115 5.683420 3.412133 7.357594 5.669924 4.396628 3.860956 2.147961 6.555122 3.404646 1.082397 2.154780 4.195115 6.602882 5.934010 8.156437 6.806844 8.180099 5.284305 8.173221 5.274095 4.786693 2.478882 4.302035 0.000000 6.985404 7.259609 6.357660 6.170810 3.132764 5.183183 2.101755 2.155382 4.473225 7.089986 5.026708 6.637745 6.753692 6.539624 4.847582 6.775419 6.563446 3.144545 5.709003 4.172500 6.670648 5.961379 4.479333 5.388178 1.079326 4.775271 5.198129 8.010110 7.424299 7.127445 6.754928 7.165893 6.802931 4.174800 3.820523 6.842070 4.396015 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177217 0.1065258 0.0937110 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= 1.08D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.41D-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= 1253 1252 1252 1253 1253 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81263824689 -2653.89116847159 -0.078530224707 -2653.89097887997 0.000189591626 -2653.89174909462 -0.000770214651 -2653.89178477551 -0.000035680890 -2653.89178995472 -0.000005179210 -2653.89179100919 -0.000001054474 -2653.89179103580 -0.000000026610 -2653.89179104693 -0.000000011125 -2653.89179104717 -0.000000000246 -2653.89179104706 0.000000000116 -2653.89179104721 -0.000000000153 -2653.89179105 12 2.645858824023e+03 -1.172018884868e+04 3.690963641108e+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. PT50522.400S Fri Jul 23 09:25:22 2021 GINC-CIBELES2-305 PAULAPLA 23-Jul-2021 0 Single Point imibenconazole_cis CONF38 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.891791 RMSD=5.267e-09 Dipole=0.7861254,-0.6334059,1.9099649 Quadrupole=-5.3865417,2.6428933,2.7436485,-1.2763554,0.9228437,-4.997248 PG=C01 [X(C17H13Cl3N4S1)] 0 -1.9335959206 0.8564259543 3.2300588968 0 4.4326244362 0.8688473257 -3.8911851408 0 -4.7675404852 2.8669671319 -0.9364941944 0 1.7312749716 -1.7773444812 2.0018544822 0 -1.6827809533 -2.1335406007 0.1928634689 0 0.1158033676 0.1154642146 1.082928012 0 -1.0818629757 -2.4166027227 -0.9921161396 0 -3.2759443122 -1.9759180221 -1.2964318679 0 -0.9279004846 -2.1342858578 1.4336120494 0 2.8727440363 -0.3338261075 1.8383304618 0 0.2005145397 -1.1023164898 1.4271013903 0 3.261865705 -0.0310421419 0.4156311198 0 4.089567334 -0.9063382556 -0.2965337893 0 2.8092545482 1.1299539301 -0.2169269484 0 -1.0637392559 0.7205198325 0.6301115169 0 4.4549041596 -0.6395853832 -1.612662922 0 3.1671165663 1.416512734 -1.533215206 0 -2.9885753854 -1.872707094 -0.0088090046 0 -2.0779017208 1.1516082372 1.4978010098 0 -1.205853354 1.0112314877 -0.7344326643 0 3.9826300786 0.5222391511 -2.2162504882 0 -3.210402702 1.8127391409 1.0326969755 0 -2.3326902202 1.6573902706 -1.2224447276 0 -3.3269376714 2.0487667462 -0.3305978329 0 -2.0776489945 -2.3081137068 -1.853629115 0 -0.534676135 -3.1373425331 1.6048768442 0 -1.6185640615 -1.897669919 2.2453148258 0 3.7392373399 -0.6322364226 2.4322950945 0 2.3975245162 0.5191565895 2.3213989903 0 4.4521808852 -1.8124423671 0.1774366376 0 2.1637678185 1.8152024557 0.3177061014 0 5.095338253 -1.3220870391 -2.157366793 0 2.8102587866 2.3171237912 -2.0171387712 0 -3.6623272151 -1.6088826543 0.7912620703 0 -0.4213378035 0.6977587784 -1.4120249412 0 -3.9816802576 2.1277349942 1.7226718926 0 -2.4363593156 1.8495667838 -2.2825883928 0 -1.9373224888 -2.472574958 -2.9110818927