Gaussian 16 GINC-BELVIS14 PAULAPLA Optimization imibenconazole_cis CONF79 octanol EM64L-G16RevC.01 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2564805/Gau-15161.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564805/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CONF7 #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 CONF79 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 1.7241 1.7342 1.731 1.8171 1.751 1.3335 1.4354 1.3373 1.2604 1.3864 1.3068 1.309 1.3491 1.5132 1.0892 1.0918 1.5005 1.0893 1.0923 1.3898 1.3909 1.3863 1.0825 1.3853 1.0832 1.3986 1.3938 1.3841 1.0816 1.3858 1.0818 1.0791 1.3861 1.3834 1.0822 1.3842 1.0813 1.3858 1.0812 1.0794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 100.4897 121.0332 110.105 128.8186 124.194 102.4094 102.5652 113.0738 109.2807 108.2989 110.5985 108.2206 107.1659 113.0458 109.3314 103.7493 111.595 111.3111 107.388 119.9894 114.56 125.3732 120.4245 120.9748 118.6001 121.1645 119.8636 118.9674 121.0647 120.1641 118.765 121.4104 120.4363 117.9044 119.0348 120.1607 120.797 119.1132 120.1669 120.7193 109.8682 122.9911 127.1386 119.4264 119.1669 121.4068 121.4353 118.9054 119.658 119.532 119.4488 121.0181 119.0577 120.0855 120.8568 119.2355 119.9196 120.8442 119.2566 119.7847 120.9577 115.0501 121.7895 123.1592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 63.2856 -61.6812 -176.004 10.5732 -172.4565 -178.1355 -0.3276 72.2431 -51.4094 -167.8336 -105.1145 131.2331 14.8089 0.4885 -179.9991 178.0774 -2.4101 -173.7355 9.6444 77.0412 -108.8107 0.0701 -179.5407 -0.4075 -179.8946 0.2111 179.816 31.5497 -151.6686 154.474 -28.7443 -88.4185 88.3631 -123.3193 56.3834 0.4115 -179.8859 120.3721 -59.9252 179.5161 0.2995 -0.1936 -179.4102 -179.2491 -0.1732 0.4589 179.5348 -0.4146 -179.4247 178.8089 -0.2013 -0.1093 179.604 -179.1979 0.5154 -5.3481 174.6223 -179.6393 0.3311 -174.9709 4.6031 -0.6217 178.9523 -178.8262 0.7771 0.1774 179.7808 179.084 -0.5196 -0.6276 179.7687 -179.9691 0.0009 0.0604 -179.9696 0.5139 -179.7756 -179.057 0.6536 -179.8286 -0.1798 0.2016 179.8505 179.5452 -0.1018 -0.1627 -179.8097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2787.6529378823 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= 1.08D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.33D-07 NBFU= 658 Berny optimization. local minimum Step number 43 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00310 0.00700 0.00919 0.01198 0.01528 0.01740 0.01983 0.02160 0.02210 0.02238 0.02241 0.02261 0.02271 0.02276 0.02279 0.02286 0.02289 0.02290 0.02301 0.02357 0.02385 0.02599 0.02617 0.02682 0.02850 0.03305 0.03456 0.05038 0.05542 0.06032 0.06299 0.06733 0.06937 0.08685 0.10646 0.11787 0.13984 0.14722 0.15686 0.15773 0.15921 0.15982 0.15996 0.15997 0.16016 0.16032 0.16177 0.18354 0.20553 0.21255 0.22045 0.22468 0.22921 0.23141 0.23601 0.23753 0.24017 0.24436 0.24619 0.24783 0.25049 0.25136 0.25418 0.25746 0.28353 0.29740 0.30059 0.30284 0.32127 0.32314 0.32748 0.34374 0.34579 0.34928 0.35208 0.35597 0.35652 0.35754 0.35782 0.35808 0.35833 0.35850 0.36044 0.36125 0.36413 0.41329 0.41914 0.43289 0.43349 0.44164 0.45160 0.45207 0.47159 0.47579 0.47925 0.48033 0.48103 0.48272 0.48971 0.51139 0.53984 0.55193 0.58110 0.60846 0.63393 0.65657 0.87007 -2.66754537e-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 3.32168 3.34301 3.33517 3.48685 3.35220 2.56850 2.74064 2.54587 2.39728 2.65131 2.49505 2.50069 2.57525 2.88562 2.06004 2.06388 2.84822 2.05850 2.06579 2.63885 2.64256 2.63188 2.04781 2.63057 2.04966 2.65277 2.64703 2.62517 2.04610 2.62952 2.04644 2.03935 2.62943 2.62664 2.04806 2.62565 2.04424 2.62838 2.04567 2.03964 1.77192 2.11086 1.91499 2.25686 2.14206 1.79102 1.79771 1.98524 1.89678 1.88204 1.91101 1.89712 1.88934 2.00361 1.88511 1.79139 1.94458 1.94030 1.89007 2.10596 2.00341 2.17307 2.09562 2.11490 2.07262 2.11379 2.08993 2.07935 2.11223 2.09395 2.07693 2.11413 2.10819 2.05764 2.07300 2.10495 2.10503 2.07339 2.10521 2.10457 1.91985 2.14334 2.21999 2.08856 2.07169 2.12283 2.11904 2.07049 2.09364 2.08095 2.08098 2.12125 2.07064 2.09914 2.11340 2.07631 2.10093 2.10594 2.07676 2.08653 2.11990 2.00120 2.12727 2.15470 1.19553 -0.98562 -2.98013 0.06509 -3.11629 -3.11335 -0.00204 1.25307 -0.88049 -2.92482 -1.85169 2.29793 0.25361 0.00272 -3.13874 3.11075 -0.03070 -3.12646 0.05897 1.68313 -1.54641 0.00074 -3.13583 -0.00209 3.13936 0.00082 3.13731 0.60746 -2.57567 2.73315 -0.44998 -1.48935 1.61071 -2.13662 1.01490 0.01302 -3.11865 2.12304 -1.00863 -3.12984 0.02789 0.00207 -3.12340 3.13795 -0.01676 0.00616 3.13463 -0.01180 -3.13182 3.11376 -0.00626 -0.00437 3.13399 -3.13297 0.00539 -0.09812 3.05972 3.12895 0.00360 -3.06026 0.07571 -0.00384 3.13213 -3.12402 0.01372 -0.00400 3.13373 3.13198 -0.00575 -0.00638 3.13907 -3.12788 0.00893 -0.00238 3.13443 0.00287 -3.13824 -3.13303 0.00905 -3.13961 0.00132 0.00681 -3.13545 3.13936 -0.00156 -0.00272 3.13954 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 -0.00001 0.00000 0.00000 0.00000 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0.00002 3.32167 3.34301 3.33517 3.48683 3.35221 2.56850 2.74065 2.54587 2.39729 2.65133 2.49505 2.50069 2.57525 2.88562 2.06004 2.06388 2.84823 2.05850 2.06579 2.63885 2.64256 2.63188 2.04781 2.63057 2.04966 2.65278 2.64702 2.62517 2.04610 2.62952 2.04644 2.03935 2.62943 2.62665 2.04806 2.62566 2.04424 2.62837 2.04567 2.03964 1.77191 2.11088 1.91498 2.25685 2.14204 1.79102 1.79771 1.98525 1.89677 1.88204 1.91104 1.89709 1.88932 2.00362 1.88512 1.79139 1.94458 1.94030 1.89007 2.10594 2.00343 2.17307 2.09562 2.11491 2.07262 2.11379 2.08993 2.07935 2.11223 2.09395 2.07693 2.11411 2.10820 2.05765 2.07300 2.10495 2.10503 2.07340 2.10521 2.10457 1.91986 2.14334 2.21999 2.08856 2.07170 2.12282 2.11904 2.07049 2.09364 2.08095 2.08098 2.12124 2.07064 2.09914 2.11339 2.07631 2.10093 2.10594 2.07675 2.08654 2.11990 2.00121 2.12727 2.15469 1.19554 -0.98561 -2.98012 0.06504 -3.11634 -3.11339 -0.00202 1.25315 -0.88046 -2.92476 -1.85167 2.29791 0.25360 0.00272 -3.13873 3.11081 -0.03064 -3.12648 0.05895 1.68328 -1.54625 0.00072 -3.13584 -0.00211 3.13934 0.00085 3.13731 0.60726 -2.57587 2.73297 -0.45015 -1.48954 1.61051 -2.13675 1.01482 0.01290 -3.11872 2.12291 -1.00871 -3.12979 0.02792 0.00207 -3.12340 3.13789 -0.01679 0.00614 3.13464 -0.01180 -3.13181 3.11377 -0.00624 -0.00436 3.13400 -3.13298 0.00538 -0.09808 3.05977 3.12898 0.00364 -3.06030 0.07568 -0.00387 3.13211 -3.12401 0.01371 -0.00400 3.13373 3.13197 -0.00576 -0.00639 3.13906 -3.12789 0.00892 -0.00240 3.13441 0.00287 -3.13823 -3.13304 0.00905 -3.13962 0.00131 0.00679 -3.13546 3.13939 -0.00154 -0.00270 3.13956 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001106 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.850027e-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 1.7578 1.769 1.7649 1.8452 1.7739 1.3592 1.4503 1.3472 1.2686 1.403 1.3203 1.3233 1.3628 1.527 1.0901 1.0922 1.5072 1.0893 1.0932 1.3964 1.3984 1.3927 1.0837 1.392 1.0846 1.4038 1.4008 1.3892 1.0827 1.3915 1.0829 1.0792 1.3914 1.39 1.0838 1.3894 1.0818 1.3909 1.0825 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 38 101.5235 120.9435 109.7206 129.3085 122.7309 102.6177 103.0014 113.7458 108.6774 107.8331 109.4929 108.6968 108.2513 114.7986 108.009 102.639 111.4164 111.1712 108.2931 120.6624 114.7869 124.5077 120.0703 121.1749 118.7524 121.1113 119.7442 119.1382 121.0221 119.9742 118.9995 121.131 120.7903 117.8944 118.7741 120.6047 120.6095 118.7966 120.6199 120.5832 109.9995 122.8045 127.1961 119.6657 118.6988 121.6291 121.4122 118.6302 119.9568 119.2295 119.2316 121.5385 118.6388 120.2716 121.0891 118.964 120.3747 120.6613 118.9893 119.5495 121.4611 114.6605 121.8838 123.455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 68.4987 -56.4721 -170.7488 3.7292 -178.5503 -178.382 -0.1167 71.7957 -50.4486 -167.5798 -106.0938 131.6619 14.5307 0.1559 -179.8364 178.2331 -1.7592 -179.1327 3.3788 96.4364 -88.6025 0.0426 -179.6697 -0.12 179.8719 0.0472 179.7544 34.8047 -147.5748 156.5978 -25.7817 -85.3335 92.2869 -122.4191 58.1497 0.7459 -178.6853 121.6411 -57.7901 -179.3265 1.5977 0.1184 -178.9574 179.7914 -0.9602 0.3529 179.6013 -0.6762 -179.4398 178.4051 -0.3585 -0.2506 179.5642 -179.5062 0.3086 -5.6217 175.309 179.2757 0.2064 -175.34 4.3378 -0.22 179.4579 -178.9929 0.786 -0.2293 179.5496 179.4494 -0.3295 -0.3654 179.8556 -179.2146 0.5114 -0.1366 179.5894 0.1642 -179.8077 -179.5095 0.5186 -179.8862 0.0757 0.3901 -179.648 179.8723 -0.0895 -0.1559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0512409850 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.495811 0.000000 5.370310 8.379610 0.000000 4.453591 6.916173 8.434923 0.000000 4.137358 7.829408 7.877360 2.924966 0.000000 2.987822 6.214135 5.901120 2.619302 3.613749 0.000000 3.720444 7.087611 8.100790 3.435679 1.333486 4.112324 0.000000 5.924802 9.069951 9.936733 4.157611 2.166040 5.640924 2.240694 0.000000 3.599051 7.589327 6.707525 2.749228 1.435359 2.467070 2.410796 3.565252 0.000000 4.641808 6.011692 8.533579 1.817141 4.575007 2.811288 4.842649 5.859970 4.160600 0.000000 3.284061 6.690108 6.745744 1.750990 2.460169 1.260384 3.106323 4.416154 1.513183 2.743451 0.000000 3.817254 4.511378 8.104797 2.772751 4.935939 2.984022 4.845634 6.295589 4.554055 1.500474 3.185881 0.000000 3.724533 3.985053 7.360256 3.864502 5.808725 3.096260 5.736753 7.406730 5.164795 2.508965 3.778109 1.389773 0.000000 3.823962 3.985257 8.735784 3.252889 4.919589 3.888465 4.478390 5.950835 4.898941 2.516759 3.803838 1.390865 2.390939 0.000000 2.701501 6.350529 4.518227 3.945638 4.212882 1.386380 4.642665 6.362004 2.923654 4.131637 2.339796 4.031776 3.773088 4.840751 0.000000 3.653566 2.699882 7.299498 4.998668 6.549607 4.051538 6.240941 8.112378 5.981299 3.790813 4.757804 2.418096 1.386260 2.773179 4.397636 0.000000 3.749953 2.700171 8.690999 4.535319 5.763799 4.685790 5.092528 6.792797 5.746387 3.794546 4.774085 2.417031 2.771187 1.385309 5.344662 2.411025 0.000000 5.462579 8.964001 9.054247 3.444185 1.337331 4.693942 2.189208 1.308974 2.501054 5.239395 3.463843 5.831429 6.845078 5.773643 5.397906 7.676156 6.725321 0.000000 1.724138 5.635691 3.979690 4.715445 4.505159 2.428812 4.573860 6.581936 3.460822 4.885038 3.150590 4.384999 4.020040 4.882381 1.398584 4.211418 5.042507 5.809119 0.000000 3.983687 7.466478 3.984407 4.900307 5.171489 2.412979 5.800746 7.323511 3.761882 5.042058 3.344136 5.138131 4.732154 6.102736 1.393794 5.394604 6.634971 6.229485 2.392336 0.000000 3.651895 1.734178 7.990741 5.256754 6.513098 4.738843 5.938484 7.823113 6.224590 4.277723 5.169716 2.777317 2.387454 2.389063 5.134784 1.384105 1.385809 7.606643 4.716940 6.306293 0.000000 2.687606 6.208665 2.693409 6.079352 5.616265 3.697525 5.663589 7.670496 4.563476 6.216391 4.458716 5.661694 5.106745 6.140331 2.428508 5.079557 6.120882 6.900227 1.386080 2.773614 5.602127 0.000000 4.494534 7.920791 2.701844 6.221423 6.162206 3.684021 6.696089 8.314840 4.791982 6.339735 4.594427 6.266622 5.688947 7.155033 2.422346 6.104881 7.496380 7.254649 2.770418 1.383420 7.003294 2.410432 0.000000 3.971945 7.347969 1.730978 6.710338 6.343661 4.170675 6.626509 8.460243 5.117808 6.829977 5.033919 6.476516 5.837248 7.159256 2.787258 5.957200 7.262850 7.542574 2.387698 2.388938 6.686161 1.384241 1.385817 0.000000 4.957782 7.942448 9.353155 4.082714 2.057849 5.277914 1.306762 1.349129 3.438276 5.585079 4.167863 5.699365 6.743147 5.168058 5.908747 7.260716 5.809062 2.074112 5.880388 7.030273 6.829251 6.952327 7.950790 7.906331 0.000000 3.076946 7.406828 5.826153 3.659601 2.068602 2.674753 2.657024 4.162157 1.089216 4.845402 2.153098 4.971364 5.363605 5.269652 2.600088 5.984696 5.894542 3.238724 2.800257 3.429411 6.213722 3.720724 4.212400 4.323644 3.815947 0.000000 4.568190 8.582645 6.924843 3.192066 2.058266 2.957870 3.282560 3.885228 1.091835 4.652609 2.124852 5.293299 5.874915 5.787564 3.348250 6.805551 6.724997 2.630162 4.125675 3.813092 7.172390 5.096420 4.838802 5.388097 4.099599 1.755129 0.000000 4.989748 6.488599 8.196462 2.408097 5.089296 2.667557 5.542788 6.558604 4.401659 1.089259 2.928202 2.154291 2.611767 3.422445 3.901202 3.996484 4.570871 5.769332 4.865033 4.550559 4.783838 6.107353 5.856700 6.515952 6.374476 5.041510 4.715474 0.000000 5.608681 6.500510 9.621958 2.332068 5.191860 3.880312 5.425039 6.142087 4.982289 1.092272 3.670573 2.153081 3.235917 2.840862 5.217193 4.436557 4.154503 5.648959 5.963457 6.089424 4.791070 7.300125 7.402503 7.920106 5.964069 5.762838 5.415055 1.758023 0.000000 4.227438 4.831926 7.055097 4.116354 6.171604 2.982004 6.306330 7.902107 5.322121 2.711979 3.885961 2.145095 1.082483 3.375926 3.567982 2.132371 3.853572 7.187539 4.074228 4.245298 3.364709 5.064005 5.204642 5.547918 7.362430 5.524963 5.870683 2.355167 3.475800 0.000000 4.385297 4.829936 9.456933 3.031745 4.589289 4.339507 4.098551 5.261706 4.856272 2.729914 3.935681 2.149860 3.378402 1.083205 5.406090 3.856271 2.129933 5.245587 5.510511 6.681632 3.365577 6.817294 7.799554 7.846277 4.545764 5.364826 5.718253 3.786013 2.794854 4.279780 0.000000 4.119236 2.852237 6.953242 5.892719 7.367137 4.584876 7.100730 9.042001 6.666873 4.652634 5.470000 3.395538 2.144374 3.854779 4.672272 1.081630 3.393200 8.543005 4.410191 5.476797 2.149111 5.024067 5.991249 5.779420 8.183331 6.559512 7.441609 4.665445 5.326089 2.453991 4.937862 0.000000 4.276452 2.850698 9.382194 5.186671 6.093863 5.561285 5.228087 6.844242 6.294474 4.659444 5.500036 3.395166 3.852946 2.143696 6.188981 3.392545 1.081767 6.978658 5.761368 7.523892 2.149951 6.786916 8.345311 8.011835 5.769148 6.419013 7.315870 5.525901 4.904931 4.935323 2.450231 4.289266 0.000000 6.190648 9.781665 9.321811 3.718419 2.127083 4.964580 3.214671 2.140903 2.833026 5.527875 3.770460 6.337994 7.324420 6.462231 5.678686 8.278071 7.515115 1.079099 6.288950 6.309207 8.346843 7.347482 7.359036 7.817142 3.133682 3.653511 2.526656 5.907087 5.894860 7.531591 5.959288 9.112206 7.853763 0.000000 4.838867 8.156008 4.838564 4.811398 5.397365 2.632288 6.205986 7.476666 3.973262 4.939444 3.462148 5.320701 5.004499 6.417771 2.138195 5.870413 7.119593 6.297318 3.373223 1.082165 6.864598 3.855708 2.136941 3.370262 7.356975 3.897317 3.785788 4.284668 5.906190 4.373997 6.933536 5.991894 8.052209 6.210463 0.000000 2.826458 5.994191 2.844970 6.791220 6.127922 4.568471 5.965946 8.061696 5.251197 6.921076 5.235100 6.193437 5.623282 6.478644 3.404931 5.349546 6.244591 7.428513 2.143181 3.854942 5.675148 1.081344 3.392935 2.149621 7.213330 4.337358 5.881139 6.919498 7.981390 5.720911 7.160608 5.243572 6.784486 7.978470 4.937019 0.000000 5.575759 8.887413 2.858254 7.017073 7.000438 4.549402 7.636442 9.128924 5.602439 7.117839 5.440499 7.155817 6.542892 8.123402 3.397344 7.002000 8.505055 8.007760 3.851634 2.138943 7.977739 3.392502 1.081232 2.150818 8.861636 5.075522 5.480896 6.522781 8.147933 5.941346 8.765609 6.815770 9.381154 7.998207 2.458226 4.290249 0.000000 5.358640 7.897365 9.975942 4.877213 3.098601 6.090114 2.087761 2.139670 4.424518 6.215006 5.051429 6.153839 7.203593 5.397777 6.691526 7.568424 5.855124 3.115305 6.501959 7.883147 6.947553 7.528875 8.753449 8.586020 1.079370 4.694595 5.150480 7.092119 6.521888 7.932484 4.714519 8.507354 5.614723 4.146429 8.279551 7.659579 9.704117 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1728371 0.1432476 0.0984758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.781091 0.000000 5.427588 9.404930 0.000000 4.758302 7.042261 8.512733 0.000000 4.702180 8.293769 7.831472 2.999060 0.000000 3.019754 6.451537 5.958823 2.655434 3.633862 0.000000 4.304081 7.610706 8.087460 3.548137 1.359191 4.122211 0.000000 6.513757 9.496083 9.883065 4.269326 2.187600 5.691477 2.258728 0.000000 4.085042 8.042342 6.663158 2.783840 1.450285 2.477075 2.444974 3.603544 0.000000 4.831882 6.059222 8.725696 1.845159 4.705318 2.881527 5.043387 6.031187 4.236194 0.000000 3.580087 6.982457 6.780198 1.773908 2.493714 1.268587 3.151919 4.477909 1.527004 2.803410 0.000000 4.046654 4.552071 8.511370 2.830055 5.179922 3.123084 5.156463 6.541946 4.763665 1.507211 3.341921 0.000000 3.766743 4.023506 7.839183 3.914302 6.027755 3.229067 6.007082 7.628688 5.360140 2.516116 3.917046 1.396419 0.000000 4.253916 4.024754 9.275491 3.339476 5.287389 4.066056 4.939370 6.301773 5.224500 2.531645 4.028983 1.398382 2.405012 0.000000 2.739137 6.833862 4.558541 3.989796 4.196574 1.403015 4.631126 6.370827 2.894210 4.244610 2.345735 4.281587 4.051488 5.160799 0.000000 3.722498 2.731193 8.001336 5.070408 6.850315 4.221909 6.591403 8.396337 6.268847 3.804958 4.951660 2.428886 1.392730 2.788908 4.769648 0.000000 4.210052 2.733119 9.417300 4.633139 6.195323 4.891587 5.617928 7.193938 6.144940 3.814390 5.035293 2.428923 2.787693 1.392036 5.743069 2.426573 0.000000 6.034036 9.378497 8.988464 3.528052 1.347216 4.745848 2.213179 1.323306 2.528601 5.363098 3.516598 6.046091 7.042697 6.089984 5.401691 7.943646 7.098160 0.000000 1.757760 6.201443 4.015342 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3.410426 2.155806 3.871619 5.038026 1.082749 3.406633 8.793535 4.723800 6.051237 2.152657 5.507867 6.689532 6.435479 8.481843 6.885313 7.684175 4.677895 5.347645 2.471670 4.956185 0.000000 4.822287 2.872217 10.167754 5.297711 6.585674 5.775575 5.830105 7.311368 6.742095 4.685804 5.782424 3.411247 3.870610 2.155491 6.602157 3.406274 1.082930 7.409051 6.326502 7.966730 2.154604 7.471100 8.913388 8.679350 6.340832 6.961351 7.707737 5.547206 4.914027 4.954080 2.469512 4.298824 0.000000 6.738144 10.150245 9.239432 3.774819 2.134237 5.032387 3.239689 2.154632 2.858905 5.601830 3.822198 6.502169 7.483958 6.711739 5.690749 8.506608 7.823579 1.079177 6.511211 6.045280 8.636517 7.497986 7.090720 7.740190 3.161319 3.679252 2.550741 5.929375 5.925265 7.622275 6.217597 9.332816 8.212231 0.000000 4.881281 8.724787 4.880404 4.653746 4.985867 2.651688 5.872912 7.077826 3.541491 4.988836 3.245199 5.553112 5.385436 6.659727 2.142783 6.363199 7.476379 5.865437 3.382969 1.083787 7.326799 3.873077 2.147329 3.381161 7.012109 3.455244 3.272048 4.338737 5.904567 4.756685 7.079452 6.568545 8.397758 5.754308 0.000000 2.846456 6.810267 2.870567 6.974028 6.392964 4.592154 6.246676 8.359024 5.473069 7.110500 5.381599 6.535573 5.922622 7.003783 3.417509 5.821226 6.919211 7.705539 2.150315 3.871073 6.336839 1.081767 3.407916 2.157081 7.513803 4.572847 6.091030 6.977825 8.194591 5.835374 7.688426 5.664457 7.548208 8.243674 4.954823 0.000000 5.622566 9.738713 2.877466 6.938489 6.657403 4.585689 7.356963 8.763567 5.274547 7.230628 5.316837 7.490466 7.026173 8.516116 3.413104 7.671975 9.061464 7.623501 3.864991 2.150698 8.659471 3.405540 1.082521 2.154539 8.556219 4.713536 5.079116 6.598115 8.219662 6.374042 9.060241 7.594422 9.948925 7.585069 2.478542 4.302384 0.000000 5.925463 8.410343 9.965750 5.016716 3.132852 6.117518 2.100869 2.154952 4.470462 6.459963 5.113930 6.478363 7.486577 5.863725 6.696562 7.916720 6.381116 3.143698 6.718223 7.694643 7.398189 7.702141 8.572785 8.561828 1.079332 4.722007 5.191753 7.264616 6.819319 8.128736 5.246585 8.817921 6.241441 4.174339 7.959271 7.965520 9.418410 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1596321 0.1349322 0.0892193 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= 668 668 668 668 668 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 2704.4729230451 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 -0.0470687859 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2749.0582397477 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 -0.0499456711 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2722.3863820032 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 -0.0482893697 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 2724.3446884467 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 -0.0489232865 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 2702.4494780667 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 -0.0473734966 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 2737.4377730553 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 -0.0493019862 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 2710.6555594997 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 -0.0477889554 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 2723.4920717689 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 -0.0485000739 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 2716.2874403566 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 -0.0480787440 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 2718.6107210806 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 -0.0482344101 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 2716.6171984561 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 -0.0481318868 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 2710.7177047631 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 -0.0477994504 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 2719.3103389930 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 -0.0482826671 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 2712.5239640341 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 -0.0478906305 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 2711.8450885012 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 -0.0478433806 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 2714.8938385225 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 -0.0479956867 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 2717.2950801890 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 -0.0481646300 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 2717.2782375904 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 -0.0481504260 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 2715.9534520889 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 -0.0480452450 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 2715.9092338614 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 -0.0480455871 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 2714.8464234900 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 -0.0479487776 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 2716.4438477181 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 -0.0480851335 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 2714.6052449055 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 -0.0479342136 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 2714.7992418877 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 -0.0479601020 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 2714.7787280679 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 -0.0479528345 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 2716.3597505926 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 -0.0480773730 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 2714.7848556126 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 -0.0479572365 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 2714.3806046684 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 -0.0479348456 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 2713.7413125778 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 -0.0479015366 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 2714.3509775021 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 -0.0479273934 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 2714.4868530240 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 -0.0479332248 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 2714.4068994589 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 -0.0479297904 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 2720.0891740341 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 -0.0482050624 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 2717.3596917160 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 -0.0481064064 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 2713.7295292971 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 -0.0479061394 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 2713.8003378850 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 -0.0479011298 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 2713.4087352323 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 -0.0478829571 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 2713.0586348977 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 -0.0478620298 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 2713.0532217449 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 -0.0478607413 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 2713.2866751287 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 -0.0478741767 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 2713.0906452572 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 -0.0478613412 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 2713.0477221280 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 -0.0478584386 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= 1.20D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.73D-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= 665 660 661 664 665 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.19637899907 -2653.39547154849 -0.199092549416 -2653.72608169262 -0.330610144127 -2653.77306362693 -0.046981934314 -2653.80050619709 -0.027442570159 -2653.80111481665 -0.000608619562 -2653.80123495151 -0.000120134860 -2653.80124386855 -0.000008917042 -2653.80124459899 -0.000000730432 -2653.80124481521 -0.000000216220 -2653.80124482407 -0.000000008864 -2653.80124482546 -0.000000001392 -2653.80124482524 0.000000000218 -2653.80124482563 -0.000000000388 -2653.80124482559 0.000000000037 -2653.80124482544 0.000000000157 -2653.80124483 16 2.647034249782e+03 -1.183751646521e+04 3.749087530271e+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. 1.59533102e-01 -1.39003559e+00 2.16887971e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007618998 -0.000859716 0.013302680 0.005508255 0.011820982 0.007395286 -0.006872678 0.013473274 -0.001262846 0.000084553 -0.012769432 0.001968572 -0.006642401 0.000819629 -0.010375460 0.005255869 0.001986274 -0.006862157 0.008004869 0.014772945 0.007062497 -0.000829093 -0.012623727 0.008323855 -0.005788595 0.004854419 -0.005070588 0.005592692 -0.000584616 -0.005338230 -0.003180418 -0.002770716 0.000786621 0.001513001 -0.001219712 -0.001533674 -0.000433998 0.000976087 -0.004883018 0.000220874 -0.003837889 0.003022829 -0.002322760 0.000989460 -0.001107842 0.000653759 0.003703095 -0.003615601 0.001194551 -0.001573895 0.004950790 -0.009110607 -0.007123546 -0.011297491 -0.003596498 0.003077771 -0.004947631 -0.000813711 -0.001895226 -0.004636426 -0.002822736 -0.005735586 -0.003560653 0.000234835 0.003602444 0.003612933 -0.002419021 -0.000461963 -0.004624995 0.003574847 -0.006821341 0.000891547 0.005897896 -0.002097660 0.017475383 0.000811719 0.000669262 0.000413899 -0.000372947 -0.000895875 -0.000341193 -0.000817959 0.000663913 -0.000076015 0.000275152 -0.001017617 0.000852006 -0.000591958 -0.000217875 -0.000798894 -0.000225523 -0.000965303 0.000226757 0.000240322 0.001213084 0.000114923 0.000335602 0.000515059 0.000994424 0.000078893 0.000162621 -0.000535902 0.000249947 -0.001274835 -0.000489353 0.000048790 0.000450512 0.000440037 -0.000761418 0.000863497 -0.000694506 0.000206898 0.000132198 0.000217436 0.017475383 0.004947645 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80663918265 -2653.80664412146 -0.000004938807 -2653.80664413909 -0.000000017633 -2653.80664415863 -0.000000019541 -2653.80664415970 -0.000000001070 -2653.80664416032 -0.000000000617 -2653.80664416016 0.000000000160 -2653.80664416029 -0.000000000128 -2653.80664416025 0.000000000035 -2653.80664416 9 2.646225295315e+03 -1.168751276950e+04 3.674488891369e+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) PT453483.900S Fri Jul 23 06:05:55 2021 9.08514923e-01 -1.18431984e+00 2.37859167e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8066442 6.097E-9 5.018E-6 1.3765068,-6.9620522,5.5855454,-2.6164802,4.7613754,10.5032851 C01 [X(C17H13Cl3N4S1)] -0.8687068 -1.28849 -2.3389855 -0.000003309 0.000002614 -0.000003505 -0.000007873 0.000011437 0.000001512 -0.000010281 -0.000009345 -0.000003619 0.000009978 0.000000543 0.000001371 0.000008027 -0.000001089 0.000004443 0.000006206 -0.000002342 -0.000000542 -0.000001104 -0.000003121 -0.000000873 0.000003900 -0.000002868 0.000002270 0.000000574 -0.000001363 -0.000000286 0.000002359 0.000001634 0.000000943 -0.000000574 -0.000004335 -0.000003664 0.000000472 0.000006959 0.000002371 -0.000001529 0.000007100 0.000000181 -0.000001599 0.000005446 0.000002780 -0.000004761 -0.000002808 -0.000003114 -0.000003867 0.000009205 0.000001168 0.000000741 0.000008741 0.000002690 0.000006390 -0.000007471 -0.000002366 -0.000002307 -0.000000654 0.000004001 0.000002330 -0.000008898 -0.000002020 -0.000001681 0.000012513 0.000003893 -0.000006549 -0.000005629 -0.000001399 -0.000006394 -0.000004795 -0.000002810 -0.000009144 -0.000005741 -0.000005310 0.000006481 -0.000005763 0.000000080 -0.000003324 -0.000007323 -0.000000628 0.000007058 -0.000004391 -0.000002470 0.000004747 0.000002102 0.000002330 0.000007799 0.000006176 0.000002905 0.000000056 0.000005343 0.000001412 0.000002701 0.000006816 0.000002985 -0.000004906 0.000008024 0.000001470 -0.000001327 0.000010068 0.000002559 0.000009147 -0.000006630 -0.000000467 0.000001256 -0.000005818 -0.000001775 -0.000010153 -0.000003393 -0.000003266 -0.000003115 -0.000009650 -0.000003578 0.000003573 -0.000001296 0.000000326 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-BELVIS14 PAULAPLA Optimization imibenconazole_cis CONF79 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 CONF79 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/CONF79/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 1.7578 1.769 1.7649 1.8452 1.7739 1.3592 1.4503 1.3472 1.2686 1.403 1.3203 1.3233 1.3628 1.527 1.0901 1.0922 1.5072 1.0893 1.0932 1.3964 1.3984 1.3927 1.0837 1.392 1.0846 1.4038 1.4008 1.3892 1.0827 1.3915 1.0829 1.0792 1.3914 1.39 1.0838 1.3894 1.0818 1.3909 1.0825 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 38 101.5235 120.9435 109.7206 129.3085 122.7309 102.6177 103.0014 113.7458 108.6774 107.8331 109.4929 108.6968 108.2513 114.7986 108.009 102.639 111.4164 111.1712 108.2931 120.6624 114.7869 124.5077 120.0703 121.1749 118.7524 121.1113 119.7442 119.1382 121.0221 119.9742 118.9995 121.131 120.7903 117.8944 118.7741 120.6047 120.6095 118.7966 120.6199 120.5832 109.9995 122.8045 127.1961 119.6657 118.6988 121.6291 121.4122 118.6302 119.9568 119.2295 119.2316 121.5385 118.6388 120.2716 121.0891 118.964 120.3747 120.6613 118.9893 119.5495 121.4611 114.6605 121.8838 123.455 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 68.4987 -56.4721 -170.7488 3.7292 -178.5503 -178.382 -0.1167 71.7957 -50.4486 -167.5798 -106.0938 131.6619 14.5307 0.1559 -179.8364 178.2331 -1.7592 -179.1327 3.3788 96.4364 -88.6025 0.0426 -179.6697 -0.12 179.8719 0.0472 179.7544 34.8047 -147.5748 156.5978 -25.7817 -85.3335 92.2869 -122.4191 58.1497 0.7459 -178.6853 121.6411 -57.7901 -179.3265 1.5977 0.1184 -178.9574 179.7914 -0.9602 0.3529 179.6013 -0.6762 -179.4398 178.4051 -0.3585 -0.2506 179.5642 -179.5062 0.3086 -5.6217 175.309 179.2757 0.2064 -175.34 4.3378 -0.22 179.4579 -178.9929 0.786 -0.2293 179.5496 179.4494 -0.3295 -0.3654 179.8556 -179.2146 0.5114 -0.1366 179.5894 0.1642 -179.8077 -179.5095 0.5186 -179.8862 0.0757 0.3901 -179.648 179.8723 -0.0895 -0.1559 179.8823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00261 0.00337 0.00427 0.00568 0.00967 0.01019 0.01547 0.01591 0.01697 0.01717 0.01748 0.01794 0.02049 0.02158 0.02204 0.02330 0.02429 0.02494 0.02564 0.02583 0.02679 0.02830 0.02844 0.02878 0.02901 0.03034 0.03411 0.03706 0.04863 0.05110 0.05326 0.05754 0.06603 0.07294 0.07780 0.09102 0.09249 0.10905 0.11178 0.11248 0.11558 0.11612 0.11689 0.11896 0.12137 0.12572 0.12815 0.13271 0.14713 0.15125 0.15395 0.15669 0.16481 0.17169 0.17525 0.18009 0.18334 0.18846 0.19231 0.19378 0.19464 0.20600 0.20798 0.21716 0.22289 0.23018 0.23684 0.24942 0.25003 0.25340 0.25566 0.29275 0.30202 0.31245 0.31605 0.32114 0.33535 0.34104 0.34337 0.34478 0.34908 0.35582 0.35765 0.35904 0.36008 0.36141 0.36160 0.36361 0.36927 0.37165 0.37347 0.38210 0.40193 0.41234 0.41633 0.42150 0.44294 0.44475 0.46160 0.46358 0.46439 0.46779 0.49781 0.50473 0.50576 0.55181 0.55391 0.74154 Angle between quadratic step and forces= 66.05 degrees. 1 2 0.00053164 0.00000010 0.00000006 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 3.32168 3.34301 3.33517 3.48685 3.35220 2.56850 2.74064 2.54587 2.39728 2.65131 2.49505 2.50069 2.57525 2.88562 2.06004 2.06388 2.84822 2.05850 2.06579 2.63885 2.64256 2.63188 2.04781 2.63057 2.04966 2.65277 2.64703 2.62517 2.04610 2.62952 2.04644 2.03935 2.62943 2.62664 2.04806 2.62565 2.04424 2.62838 2.04567 2.03964 1.77192 2.11086 1.91499 2.25686 2.14206 1.79102 1.79771 1.98524 1.89678 1.88204 1.91101 1.89712 1.88934 2.00361 1.88511 1.79139 1.94458 1.94030 1.89007 2.10596 2.00341 2.17307 2.09562 2.11490 2.07262 2.11379 2.08993 2.07935 2.11223 2.09395 2.07693 2.11413 2.10819 2.05764 2.07300 2.10495 2.10503 2.07339 2.10521 2.10457 1.91985 2.14334 2.21999 2.08856 2.07169 2.12283 2.11904 2.07049 2.09364 2.08095 2.08098 2.12125 2.07064 2.09914 2.11340 2.07631 2.10093 2.10594 2.07676 2.08653 2.11990 2.00120 2.12727 2.15470 1.19553 -0.98562 -2.98013 0.06509 -3.11629 -3.11335 -0.00204 1.25307 -0.88049 -2.92482 -1.85169 2.29793 0.25361 0.00272 -3.13874 3.11075 -0.03070 -3.12646 0.05897 1.68313 -1.54641 0.00074 -3.13583 -0.00209 3.13936 0.00082 3.13731 0.60746 -2.57567 2.73315 -0.44998 -1.48935 1.61071 -2.13662 1.01490 0.01302 -3.11865 2.12304 -1.00863 -3.12984 0.02789 0.00207 -3.12340 3.13795 -0.01676 0.00616 3.13463 -0.01180 -3.13182 3.11376 -0.00626 -0.00437 3.13399 -3.13297 0.00539 -0.09812 3.05972 3.12895 0.00360 -3.06026 0.07571 -0.00384 3.13213 -3.12402 0.01372 -0.00400 3.13373 3.13198 -0.00575 -0.00638 3.13907 -3.12788 0.00893 -0.00238 3.13443 0.00287 -3.13824 -3.13303 0.00905 -3.13961 0.00132 0.00681 -3.13545 3.13936 -0.00156 -0.00272 3.13954 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 -0.00001 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 -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 0.00000 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0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00009 0.00009 0.00007 0.00004 0.00007 -0.00004 0.00002 0.00009 0.00006 0.00007 0.00003 -0.00001 0.00001 -0.00000 0.00000 0.00006 0.00006 -0.00022 -0.00026 0.00047 0.00057 -0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00026 -0.00022 -0.00025 -0.00021 -0.00025 -0.00021 -0.00013 -0.00011 -0.00012 -0.00010 -0.00013 -0.00011 0.00003 0.00003 0.00001 0.00001 -0.00005 -0.00003 -0.00003 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 0.00012 0.00014 0.00003 0.00005 -0.00013 -0.00011 -0.00004 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 0.00000 -0.00002 -0.00001 -0.00004 -0.00002 -0.00003 -0.00002 0.00005 0.00004 0.00004 0.00003 -0.00002 -0.00000 -0.00000 -0.00003 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00002 -0.00010 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00009 0.00009 0.00007 0.00004 0.00007 -0.00004 0.00002 0.00009 0.00006 0.00007 0.00003 -0.00001 0.00001 -0.00000 0.00000 0.00006 0.00006 -0.00022 -0.00026 0.00047 0.00057 -0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00026 -0.00022 -0.00025 -0.00021 -0.00025 -0.00021 -0.00013 -0.00011 -0.00012 -0.00010 -0.00013 -0.00011 0.00003 0.00003 0.00001 0.00001 -0.00005 -0.00003 -0.00003 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 0.00012 0.00014 0.00003 0.00005 -0.00013 -0.00011 -0.00004 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 0.00000 -0.00002 -0.00001 -0.00004 -0.00002 -0.00003 -0.00002 0.00005 0.00004 0.00004 0.00003 3.32167 3.34301 3.33517 3.48682 3.35221 2.56850 2.74065 2.54587 2.39729 2.65134 2.49505 2.50069 2.57525 2.88563 2.06004 2.06388 2.84823 2.05850 2.06579 2.63885 2.64256 2.63188 2.04781 2.63057 2.04966 2.65277 2.64703 2.62517 2.04610 2.62952 2.04644 2.03935 2.62943 2.62665 2.04806 2.62566 2.04424 2.62837 2.04567 2.03964 1.77191 2.11088 1.91499 2.25684 2.14195 1.79102 1.79771 1.98524 1.89676 1.88205 1.91104 1.89709 1.88933 2.00359 1.88513 1.79141 1.94459 1.94029 1.89007 2.10596 2.00341 2.17306 2.09563 2.11489 2.07262 2.11379 2.08994 2.07935 2.11223 2.09395 2.07693 2.11414 2.10818 2.05765 2.07300 2.10495 2.10503 2.07339 2.10521 2.10457 1.91985 2.14334 2.21999 2.08856 2.07170 2.12282 2.11904 2.07049 2.09364 2.08095 2.08099 2.12124 2.07064 2.09914 2.11339 2.07631 2.10093 2.10594 2.07675 2.08654 2.11990 2.00120 2.12727 2.15470 1.19562 -0.98554 -2.98006 0.06512 -3.11622 -3.11339 -0.00202 1.25316 -0.88043 -2.92475 -1.85166 2.29793 0.25361 0.00272 -3.13874 3.11081 -0.03064 -3.12668 0.05871 1.68361 -1.54584 0.00072 -3.13584 -0.00211 3.13934 0.00085 3.13731 0.60720 -2.57588 2.73290 -0.45019 -1.48961 1.61050 -2.13675 1.01479 0.01290 -3.11875 2.12291 -1.00873 -3.12980 0.02791 0.00208 -3.12339 3.13790 -0.01679 0.00613 3.13462 -0.01179 -3.13182 3.11377 -0.00625 -0.00435 3.13401 -3.13297 0.00539 -0.09800 3.05986 3.12898 0.00365 -3.06039 0.07560 -0.00388 3.13211 -3.12402 0.01370 -0.00400 3.13373 3.13198 -0.00575 -0.00638 3.13907 -3.12788 0.00892 -0.00240 3.13440 0.00286 -3.13823 -3.13305 0.00904 -3.13964 0.00130 0.00678 -3.13547 3.13941 -0.00153 -0.00268 3.13957 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001993 0.000532 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.993604e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2713.0477221280 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 -0.0478584386 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.781091 0.000000 5.427588 9.404930 0.000000 4.758302 7.042261 8.512733 0.000000 4.702180 8.293769 7.831472 2.999060 0.000000 3.019754 6.451537 5.958823 2.655434 3.633862 0.000000 4.304081 7.610706 8.087460 3.548137 1.359191 4.122211 0.000000 6.513757 9.496083 9.883065 4.269326 2.187600 5.691477 2.258728 0.000000 4.085042 8.042342 6.663158 2.783840 1.450285 2.477075 2.444974 3.603544 0.000000 4.831882 6.059222 8.725696 1.845159 4.705318 2.881527 5.043387 6.031187 4.236194 0.000000 3.580087 6.982457 6.780198 1.773908 2.493714 1.268587 3.151919 4.477909 1.527004 2.803410 0.000000 4.046654 4.552071 8.511370 2.830055 5.179922 3.123084 5.156463 6.541946 4.763665 1.507211 3.341921 0.000000 3.766743 4.023506 7.839183 3.914302 6.027755 3.229067 6.007082 7.628688 5.360140 2.516116 3.917046 1.396419 0.000000 4.253916 4.024754 9.275491 3.339476 5.287389 4.066056 4.939370 6.301773 5.224500 2.531645 4.028983 1.398382 2.405012 0.000000 2.739137 6.833862 4.558541 3.989796 4.196574 1.403015 4.631126 6.370827 2.894210 4.244610 2.345735 4.281587 4.051488 5.160799 0.000000 3.722498 2.731193 8.001336 5.070408 6.850315 4.221909 6.591403 8.396337 6.268847 3.804958 4.951660 2.428886 1.392730 2.788908 4.769648 0.000000 4.210052 2.733119 9.417300 4.633139 6.195323 4.891587 5.617928 7.193938 6.144940 3.814390 5.035293 2.428923 2.787693 1.392036 5.743069 2.426573 0.000000 6.034036 9.378497 8.988464 3.528052 1.347216 4.745848 2.213179 1.323306 2.528601 5.363098 3.516598 6.046091 7.042697 6.089984 5.401691 7.943646 7.098160 0.000000 1.757760 6.201443 4.015342 4.869214 4.719377 2.444494 4.784824 6.812553 3.656219 5.042893 3.285222 4.674273 4.270158 5.308576 1.403786 4.581097 5.561982 6.034300 0.000000 4.028222 8.094878 4.022565 4.838906 4.917375 2.437742 5.595486 7.088394 3.487981 5.136175 3.224536 5.414806 5.120122 6.424549 1.400750 5.910823 7.074201 5.973520 2.402625 0.000000 3.936642 1.769047 8.801110 5.342406 6.903185 4.936791 6.396889 8.181552 6.597825 4.290229 5.411707 2.783081 2.394189 2.395847 5.552866 1.389181 1.391480 7.946872 5.212778 6.828198 0.000000 2.715656 6.980990 2.724389 6.213672 5.765290 3.722235 5.822731 7.838526 4.690557 6.388458 4.559071 5.998285 5.440292 6.625650 2.440363 5.583421 6.745374 7.056673 1.391434 2.789323 6.242503 0.000000 4.540076 8.719598 2.733249 6.186918 5.927260 3.714115 6.508940 8.079349 4.556177 6.460395 4.511817 6.594596 6.133871 7.555284 2.433841 6.725330 8.047127 7.001763 2.782472 1.389957 7.653378 2.425348 0.000000 4.005340 8.209358 1.764897 6.755845 6.282637 4.194301 6.592521 8.404714 5.051353 6.979102 5.036950 6.824521 6.252866 7.623857 2.793647 6.567548 7.887545 7.474734 2.391615 2.395604 7.382662 1.389433 1.390877 0.000000 5.544388 8.431412 9.331458 4.214235 2.091575 5.312422 1.320324 1.362764 3.484160 5.802497 4.231146 6.001664 7.007911 5.603257 5.914590 7.592391 6.298916 2.102305 6.104690 6.825938 7.255069 7.124048 7.754415 7.872789 0.000000 3.578639 7.964781 5.763752 3.691596 2.074680 2.650169 2.670887 4.188571 1.090128 4.928924 2.151991 5.211685 5.593038 5.649370 2.532958 6.333466 6.375548 3.259120 2.997013 3.115616 6.672814 3.846244 3.936871 4.231968 3.843629 0.000000 5.024110 9.001602 6.844777 3.203349 2.065500 2.997909 3.312953 3.918714 1.092160 4.677576 2.143309 5.451856 6.031806 6.051762 3.331612 7.056724 7.067302 2.651318 4.313776 3.505054 7.500843 5.213596 4.557322 5.297899 4.141140 1.768317 0.000000 5.042689 6.528849 8.293047 2.415373 5.140577 2.693251 5.659571 6.669464 4.391429 1.089310 2.922000 2.158073 2.611940 3.434625 3.944969 4.003126 4.586571 5.830476 4.910571 4.607339 4.790322 6.165697 5.921995 6.575848 6.519172 5.027233 4.660644 0.000000 5.844325 6.537269 9.805796 2.341438 5.311779 3.940834 5.647893 6.320148 5.031217 1.093168 3.710285 2.157964 3.249762 2.840025 5.317208 4.450851 4.159541 5.753658 6.132205 6.149415 4.795335 7.481199 7.492968 8.058815 6.212071 5.828844 5.391402 1.768939 0.000000 4.105581 4.871804 7.400573 4.137755 6.294206 3.048563 6.473716 8.049646 5.412686 2.713883 3.946297 2.150768 1.083653 3.389659 3.746641 2.140969 3.871199 7.306959 4.162125 4.582772 3.374317 5.233710 5.574702 5.837571 7.540135 5.628144 5.932104 2.350481 3.494636 0.000000 4.889838 4.872685 9.939252 3.119731 4.978058 4.501343 4.600286 5.650647 5.181278 2.742972 4.152085 2.155797 3.391834 1.084636 5.689143 3.873499 2.139663 5.584166 5.930558 6.926860 3.376221 7.282265 8.119431 8.255740 5.035478 5.738492 5.978185 3.797624 2.786053 4.291798 0.000000 4.041234 2.870331 7.717109 5.961827 7.642904 4.741993 7.412994 9.304115 6.934604 4.671174 5.647342 3.410426 2.155806 3.871619 5.038026 1.082749 3.406633 8.793535 4.723800 6.051237 2.152657 5.507867 6.689532 6.435479 8.481843 6.885313 7.684175 4.677895 5.347645 2.471670 4.956185 0.000000 4.822287 2.872217 10.167754 5.297711 6.585674 5.775575 5.830105 7.311368 6.742095 4.685804 5.782424 3.411247 3.870610 2.155491 6.602157 3.406274 1.082930 7.409051 6.326502 7.966730 2.154604 7.471100 8.913388 8.679350 6.340832 6.961351 7.707737 5.547206 4.914027 4.954080 2.469512 4.298824 0.000000 6.738144 10.150245 9.239432 3.774819 2.134237 5.032387 3.239689 2.154632 2.858905 5.601830 3.822198 6.502169 7.483958 6.711739 5.690749 8.506608 7.823579 1.079177 6.511211 6.045280 8.636517 7.497986 7.090720 7.740190 3.161319 3.679252 2.550741 5.929375 5.925265 7.622275 6.217597 9.332816 8.212231 0.000000 4.881281 8.724787 4.880404 4.653746 4.985867 2.651688 5.872912 7.077826 3.541491 4.988836 3.245199 5.553112 5.385436 6.659727 2.142783 6.363199 7.476379 5.865437 3.382969 1.083787 7.326799 3.873077 2.147329 3.381161 7.012109 3.455244 3.272048 4.338737 5.904567 4.756685 7.079452 6.568545 8.397758 5.754308 0.000000 2.846456 6.810267 2.870567 6.974028 6.392964 4.592154 6.246676 8.359024 5.473069 7.110500 5.381599 6.535573 5.922622 7.003783 3.417509 5.821226 6.919211 7.705539 2.150315 3.871073 6.336839 1.081767 3.407916 2.157081 7.513803 4.572847 6.091030 6.977825 8.194591 5.835374 7.688426 5.664457 7.548208 8.243674 4.954823 0.000000 5.622566 9.738713 2.877466 6.938489 6.657403 4.585689 7.356963 8.763567 5.274547 7.230628 5.316837 7.490466 7.026173 8.516116 3.413104 7.671975 9.061464 7.623501 3.864991 2.150698 8.659471 3.405540 1.082521 2.154539 8.556219 4.713536 5.079116 6.598115 8.219662 6.374042 9.060241 7.594422 9.948925 7.585069 2.478542 4.302384 0.000000 5.925463 8.410343 9.965750 5.016716 3.132852 6.117518 2.100869 2.154952 4.470462 6.459963 5.113930 6.478363 7.486577 5.863725 6.696562 7.916720 6.381116 3.143698 6.718223 7.694643 7.398189 7.702141 8.572785 8.561828 1.079332 4.722007 5.191753 7.264616 6.819319 8.128736 5.246585 8.817921 6.241441 4.174339 7.959271 7.965520 9.418410 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1596321 0.1349322 0.0892193 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= 1.20D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.73D-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= 665 660 661 664 665 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80664416027 -2653.80664416 1 2.646225295818e+03 -1.168751276903e+04 3.674488890396e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11696 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 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= 3.33D+02 6.56D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 6.82D+01 1.13D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 5.17D-01 5.91D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 3.12D-03 5.32D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.07D-05 2.50D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 2.47D-08 1.35D-05. 65 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 4.35D-11 5.11D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 5.82D-14 2.34D-08. 1 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 7.94D-17 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 753 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 418.948 44.615 396.300 34.188 -51.015 335.874 463.345 55.198 452.632 48.187 -63.754 402.764 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT115797.800S Fri Jul 23 08:06:42 2021 9.08514871e-01 -1.18431988e+00 2.37859220e+00 4.18947709e+02 4.46149424e+01 3.96299579e+02 3.41877377e+01 -5.10145599e+01 3.35873707e+02 -8.5940 -4.2992 0.0001 0.0022 0.0025 7.4972 13.4166 22.4165 29.2951 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 12.0021 21.8271 29.2066 31.3372 47.5239 51.8777 60.0368 63.9922 87.4198 98.3967 129.9225 133.8769 168.9565 170.8322 201.0874 244.9834 261.7500 290.8269 300.8177 317.9399 333.5856 367.7329 371.6317 395.6264 407.5291 417.5434 430.9681 455.5288 471.4621 497.7964 509.9381 560.4040 571.8314 632.7941 643.6044 645.2068 659.8542 667.7996 689.2625 691.8137 722.0583 733.2012 748.8508 793.8768 821.9714 833.0260 836.2848 841.6389 854.6822 873.0656 881.2195 895.4348 908.9870 942.3824 957.2571 965.3437 966.9257 984.9289 1027.0230 1028.2199 1064.8220 1093.6857 1106.3854 1108.5544 1138.0270 1141.5032 1164.8219 1194.1666 1195.9047 1208.9609 1221.5453 1230.4936 1242.9858 1280.9895 1283.7111 1286.9240 1293.0577 1322.0423 1337.4457 1343.3288 1380.3167 1389.0470 1408.5456 1431.5338 1454.2463 1462.7675 1479.3289 1489.3758 1518.8137 1532.5139 1585.9474 1613.6418 1614.2988 1630.3274 1685.7187 3062.4786 3083.0019 3125.8730 3134.8222 3173.8263 3182.7488 3185.9828 3198.8368 3201.3861 3205.7519 3211.0775 3250.5765 3256.4493 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0.000011438 0.000001515 -0.000010280 -0.000009347 -0.000003619 0.000009987 0.000000526 0.000001374 0.000008024 -0.000001090 0.000004435 0.000006200 -0.000002331 -0.000000545 -0.000001100 -0.000003113 -0.000000860 0.000003900 -0.000002866 0.000002267 0.000000568 -0.000001362 -0.000000283 0.000002355 0.000001619 0.000000941 -0.000000564 -0.000004318 -0.000003674 0.000000470 0.000006976 0.000002378 -0.000001521 0.000007094 0.000000188 -0.000001605 0.000005440 0.000002766 -0.000004748 -0.000002827 -0.000003100 -0.000003881 0.000009193 0.000001141 0.000000729 0.000008722 0.000002688 0.000006391 -0.000007479 -0.000002360 -0.000002299 -0.000000664 0.000004001 0.000002327 -0.000008898 -0.000002025 -0.000001668 0.000012545 0.000003907 -0.000006553 -0.000005622 -0.000001402 -0.000006396 -0.000004794 -0.000002810 -0.000009151 -0.000005734 -0.000005315 0.000006479 -0.000005766 0.000000079 -0.000003327 -0.000007318 -0.000000627 0.000007056 -0.000004394 -0.000002473 0.000004748 0.000002100 0.000002335 0.000007796 0.000006179 0.000002906 0.000000058 0.000005343 0.000001419 0.000002703 0.000006820 0.000002984 -0.000004906 0.000008023 0.000001473 -0.000001325 0.000010069 0.000002563 0.000009147 -0.000006630 -0.000000469 0.000001256 -0.000005817 -0.000001775 -0.000010152 -0.000003390 -0.000003263 -0.000003116 -0.000009650 -0.000003579 0.000003574 -0.000001295 0.000000326 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 CONF79 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 2713.0477221280 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 -0.0478584386 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.781091 0.000000 5.427588 9.404930 0.000000 4.758302 7.042261 8.512733 0.000000 4.702180 8.293769 7.831472 2.999060 0.000000 3.019754 6.451537 5.958823 2.655434 3.633862 0.000000 4.304081 7.610706 8.087460 3.548137 1.359191 4.122211 0.000000 6.513757 9.496083 9.883065 4.269326 2.187600 5.691477 2.258728 0.000000 4.085042 8.042342 6.663158 2.783840 1.450285 2.477075 2.444974 3.603544 0.000000 4.831882 6.059222 8.725696 1.845159 4.705318 2.881527 5.043387 6.031187 4.236194 0.000000 3.580087 6.982457 6.780198 1.773908 2.493714 1.268587 3.151919 4.477909 1.527004 2.803410 0.000000 4.046654 4.552071 8.511370 2.830055 5.179922 3.123084 5.156463 6.541946 4.763665 1.507211 3.341921 0.000000 3.766743 4.023506 7.839183 3.914302 6.027755 3.229067 6.007082 7.628688 5.360140 2.516116 3.917046 1.396419 0.000000 4.253916 4.024754 9.275491 3.339476 5.287389 4.066056 4.939370 6.301773 5.224500 2.531645 4.028983 1.398382 2.405012 0.000000 2.739137 6.833862 4.558541 3.989796 4.196574 1.403015 4.631126 6.370827 2.894210 4.244610 2.345735 4.281587 4.051488 5.160799 0.000000 3.722498 2.731193 8.001336 5.070408 6.850315 4.221909 6.591403 8.396337 6.268847 3.804958 4.951660 2.428886 1.392730 2.788908 4.769648 0.000000 4.210052 2.733119 9.417300 4.633139 6.195323 4.891587 5.617928 7.193938 6.144940 3.814390 5.035293 2.428923 2.787693 1.392036 5.743069 2.426573 0.000000 6.034036 9.378497 8.988464 3.528052 1.347216 4.745848 2.213179 1.323306 2.528601 5.363098 3.516598 6.046091 7.042697 6.089984 5.401691 7.943646 7.098160 0.000000 1.757760 6.201443 4.015342 4.869214 4.719377 2.444494 4.784824 6.812553 3.656219 5.042893 3.285222 4.674273 4.270158 5.308576 1.403786 4.581097 5.561982 6.034300 0.000000 4.028222 8.094878 4.022565 4.838906 4.917375 2.437742 5.595486 7.088394 3.487981 5.136175 3.224536 5.414806 5.120122 6.424549 1.400750 5.910823 7.074201 5.973520 2.402625 0.000000 3.936642 1.769047 8.801110 5.342406 6.903185 4.936791 6.396889 8.181552 6.597825 4.290229 5.411707 2.783081 2.394189 2.395847 5.552866 1.389181 1.391480 7.946872 5.212778 6.828198 0.000000 2.715656 6.980990 2.724389 6.213672 5.765290 3.722235 5.822731 7.838526 4.690557 6.388458 4.559071 5.998285 5.440292 6.625650 2.440363 5.583421 6.745374 7.056673 1.391434 2.789323 6.242503 0.000000 4.540076 8.719598 2.733249 6.186918 5.927260 3.714115 6.508940 8.079349 4.556177 6.460395 4.511817 6.594596 6.133871 7.555284 2.433841 6.725330 8.047127 7.001763 2.782472 1.389957 7.653378 2.425348 0.000000 4.005340 8.209358 1.764897 6.755845 6.282637 4.194301 6.592521 8.404714 5.051353 6.979102 5.036950 6.824521 6.252866 7.623857 2.793647 6.567548 7.887545 7.474734 2.391615 2.395604 7.382662 1.389433 1.390877 0.000000 5.544388 8.431412 9.331458 4.214235 2.091575 5.312422 1.320324 1.362764 3.484160 5.802497 4.231146 6.001664 7.007911 5.603257 5.914590 7.592391 6.298916 2.102305 6.104690 6.825938 7.255069 7.124048 7.754415 7.872789 0.000000 3.578639 7.964781 5.763752 3.691596 2.074680 2.650169 2.670887 4.188571 1.090128 4.928924 2.151991 5.211685 5.593038 5.649370 2.532958 6.333466 6.375548 3.259120 2.997013 3.115616 6.672814 3.846244 3.936871 4.231968 3.843629 0.000000 5.024110 9.001602 6.844777 3.203349 2.065500 2.997909 3.312953 3.918714 1.092160 4.677576 2.143309 5.451856 6.031806 6.051762 3.331612 7.056724 7.067302 2.651318 4.313776 3.505054 7.500843 5.213596 4.557322 5.297899 4.141140 1.768317 0.000000 5.042689 6.528849 8.293047 2.415373 5.140577 2.693251 5.659571 6.669464 4.391429 1.089310 2.922000 2.158073 2.611940 3.434625 3.944969 4.003126 4.586571 5.830476 4.910571 4.607339 4.790322 6.165697 5.921995 6.575848 6.519172 5.027233 4.660644 0.000000 5.844325 6.537269 9.805796 2.341438 5.311779 3.940834 5.647893 6.320148 5.031217 1.093168 3.710285 2.157964 3.249762 2.840025 5.317208 4.450851 4.159541 5.753658 6.132205 6.149415 4.795335 7.481199 7.492968 8.058815 6.212071 5.828844 5.391402 1.768939 0.000000 4.105581 4.871804 7.400573 4.137755 6.294206 3.048563 6.473716 8.049646 5.412686 2.713883 3.946297 2.150768 1.083653 3.389659 3.746641 2.140969 3.871199 7.306959 4.162125 4.582772 3.374317 5.233710 5.574702 5.837571 7.540135 5.628144 5.932104 2.350481 3.494636 0.000000 4.889838 4.872685 9.939252 3.119731 4.978058 4.501343 4.600286 5.650647 5.181278 2.742972 4.152085 2.155797 3.391834 1.084636 5.689143 3.873499 2.139663 5.584166 5.930558 6.926860 3.376221 7.282265 8.119431 8.255740 5.035478 5.738492 5.978185 3.797624 2.786053 4.291798 0.000000 4.041234 2.870331 7.717109 5.961827 7.642904 4.741993 7.412994 9.304115 6.934604 4.671174 5.647342 3.410426 2.155806 3.871619 5.038026 1.082749 3.406633 8.793535 4.723800 6.051237 2.152657 5.507867 6.689532 6.435479 8.481843 6.885313 7.684175 4.677895 5.347645 2.471670 4.956185 0.000000 4.822287 2.872217 10.167754 5.297711 6.585674 5.775575 5.830105 7.311368 6.742095 4.685804 5.782424 3.411247 3.870610 2.155491 6.602157 3.406274 1.082930 7.409051 6.326502 7.966730 2.154604 7.471100 8.913388 8.679350 6.340832 6.961351 7.707737 5.547206 4.914027 4.954080 2.469512 4.298824 0.000000 6.738144 10.150245 9.239432 3.774819 2.134237 5.032387 3.239689 2.154632 2.858905 5.601830 3.822198 6.502169 7.483958 6.711739 5.690749 8.506608 7.823579 1.079177 6.511211 6.045280 8.636517 7.497986 7.090720 7.740190 3.161319 3.679252 2.550741 5.929375 5.925265 7.622275 6.217597 9.332816 8.212231 0.000000 4.881281 8.724787 4.880404 4.653746 4.985867 2.651688 5.872912 7.077826 3.541491 4.988836 3.245199 5.553112 5.385436 6.659727 2.142783 6.363199 7.476379 5.865437 3.382969 1.083787 7.326799 3.873077 2.147329 3.381161 7.012109 3.455244 3.272048 4.338737 5.904567 4.756685 7.079452 6.568545 8.397758 5.754308 0.000000 2.846456 6.810267 2.870567 6.974028 6.392964 4.592154 6.246676 8.359024 5.473069 7.110500 5.381599 6.535573 5.922622 7.003783 3.417509 5.821226 6.919211 7.705539 2.150315 3.871073 6.336839 1.081767 3.407916 2.157081 7.513803 4.572847 6.091030 6.977825 8.194591 5.835374 7.688426 5.664457 7.548208 8.243674 4.954823 0.000000 5.622566 9.738713 2.877466 6.938489 6.657403 4.585689 7.356963 8.763567 5.274547 7.230628 5.316837 7.490466 7.026173 8.516116 3.413104 7.671975 9.061464 7.623501 3.864991 2.150698 8.659471 3.405540 1.082521 2.154539 8.556219 4.713536 5.079116 6.598115 8.219662 6.374042 9.060241 7.594422 9.948925 7.585069 2.478542 4.302384 0.000000 5.925463 8.410343 9.965750 5.016716 3.132852 6.117518 2.100869 2.154952 4.470462 6.459963 5.113930 6.478363 7.486577 5.863725 6.696562 7.916720 6.381116 3.143698 6.718223 7.694643 7.398189 7.702141 8.572785 8.561828 1.079332 4.722007 5.191753 7.264616 6.819319 8.128736 5.246585 8.817921 6.241441 4.174339 7.959271 7.965520 9.418410 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1596321 0.1349322 0.0892193 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= 1.20D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.73D-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= 665 660 661 664 665 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80664416043 -2653.80664416 1 2.646225295604e+03 -1.168751276987e+04 3.674488891454e+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. PT1211.600S Fri Jul 23 08:08:04 2021 GINC-BELVIS14 PAULAPLA 23-Jul-2021 0 Wavefunction imibenconazole_cis CONF79 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8066442 RMSD=5.817e-09 Dipole=-0.868707,-1.2884898,-2.3389852 Quadrupole=1.3765087,-6.9620524,5.5855437,-2.61648,4.7613783,10.5032862 PG=C01 [X(C17H13Cl3N4S1)] 0 0.0649690046 1.5892891742 0.8618591149 0 4.7313399319 2.1485422704 1.7399521131 0 -3.6093760527 4.3992714375 -1.9774898617 0 0.4298294467 -2.9503557417 -0.5165248247 0 -2.0387288219 -2.6060775872 1.1514240575 0 -0.3150447048 -0.515436138 -1.2699564374 0 -1.5360045663 -2.129959848 2.3210312695 0 -2.2192625742 -4.2694852116 2.5607062741 0 -2.053343682 -1.7842474708 -0.0434433996 0 1.9561997096 -2.2881979566 -1.3142428522 0 -0.6721826868 -1.5674498634 -0.6575571793 0 2.6465891519 -1.1912716431 -0.5449565315 0 2.8609382556 0.0532271998 -1.1409950819 0 3.0937601299 -1.3961197137 0.7640693297 0 -1.1442848946 0.6096685541 -1.3922310418 0 3.5089231403 1.0776023528 -0.4550877954 0 3.734866653 -0.3821050112 1.4701289525 0 -2.4383206888 -3.8823033767 1.3144145067 0 -1.0300797722 1.6948412961 -0.5090698555 0 -2.0392892406 0.727776443 -2.4632675298 0 3.9309911774 0.8471035753 0.8481971629 0 -1.7793085887 2.8551040382 -0.6779916498 0 -2.7975028192 1.8776037746 -2.6503221977 0 -2.6567063034 2.9306840097 -1.7526942396 0 -1.6668597729 -3.1628957806 3.132926871 0 -2.4979114635 -0.819567938 0.2017752835 0 -2.6908279419 -2.277163961 -0.7806405971 0 1.6966151738 -1.9649012381 -2.3215619988 0 2.5900084552 -3.1755326304 -1.3913120155 0 2.5060367325 0.2350272173 -2.1486151577 0 2.9319429448 -2.3529799447 1.2484946688 0 3.6627942913 2.0423341812 -0.9219512458 0 4.0722734096 -0.5456284598 2.486078642 0 -2.8693382455 -4.4665160391 0.5159520366 0 -2.1303683655 -0.0994341803 -3.1575447527 0 -1.6787073715 3.6756183991 0.0197580925 0 -3.4864611412 1.9496606382 -3.4821852933 0 -1.3604764289 -3.1177361661 4.1668745818 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 CONF79 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 2713.0477221280 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 -0.0478584386 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.781091 0.000000 5.427588 9.404930 0.000000 4.758302 7.042261 8.512733 0.000000 4.702180 8.293769 7.831472 2.999060 0.000000 3.019754 6.451537 5.958823 2.655434 3.633862 0.000000 4.304081 7.610706 8.087460 3.548137 1.359191 4.122211 0.000000 6.513757 9.496083 9.883065 4.269326 2.187600 5.691477 2.258728 0.000000 4.085042 8.042342 6.663158 2.783840 1.450285 2.477075 2.444974 3.603544 0.000000 4.831882 6.059222 8.725696 1.845159 4.705318 2.881527 5.043387 6.031187 4.236194 0.000000 3.580087 6.982457 6.780198 1.773908 2.493714 1.268587 3.151919 4.477909 1.527004 2.803410 0.000000 4.046654 4.552071 8.511370 2.830055 5.179922 3.123084 5.156463 6.541946 4.763665 1.507211 3.341921 0.000000 3.766743 4.023506 7.839183 3.914302 6.027755 3.229067 6.007082 7.628688 5.360140 2.516116 3.917046 1.396419 0.000000 4.253916 4.024754 9.275491 3.339476 5.287389 4.066056 4.939370 6.301773 5.224500 2.531645 4.028983 1.398382 2.405012 0.000000 2.739137 6.833862 4.558541 3.989796 4.196574 1.403015 4.631126 6.370827 2.894210 4.244610 2.345735 4.281587 4.051488 5.160799 0.000000 3.722498 2.731193 8.001336 5.070408 6.850315 4.221909 6.591403 8.396337 6.268847 3.804958 4.951660 2.428886 1.392730 2.788908 4.769648 0.000000 4.210052 2.733119 9.417300 4.633139 6.195323 4.891587 5.617928 7.193938 6.144940 3.814390 5.035293 2.428923 2.787693 1.392036 5.743069 2.426573 0.000000 6.034036 9.378497 8.988464 3.528052 1.347216 4.745848 2.213179 1.323306 2.528601 5.363098 3.516598 6.046091 7.042697 6.089984 5.401691 7.943646 7.098160 0.000000 1.757760 6.201443 4.015342 4.869214 4.719377 2.444494 4.784824 6.812553 3.656219 5.042893 3.285222 4.674273 4.270158 5.308576 1.403786 4.581097 5.561982 6.034300 0.000000 4.028222 8.094878 4.022565 4.838906 4.917375 2.437742 5.595486 7.088394 3.487981 5.136175 3.224536 5.414806 5.120122 6.424549 1.400750 5.910823 7.074201 5.973520 2.402625 0.000000 3.936642 1.769047 8.801110 5.342406 6.903185 4.936791 6.396889 8.181552 6.597825 4.290229 5.411707 2.783081 2.394189 2.395847 5.552866 1.389181 1.391480 7.946872 5.212778 6.828198 0.000000 2.715656 6.980990 2.724389 6.213672 5.765290 3.722235 5.822731 7.838526 4.690557 6.388458 4.559071 5.998285 5.440292 6.625650 2.440363 5.583421 6.745374 7.056673 1.391434 2.789323 6.242503 0.000000 4.540076 8.719598 2.733249 6.186918 5.927260 3.714115 6.508940 8.079349 4.556177 6.460395 4.511817 6.594596 6.133871 7.555284 2.433841 6.725330 8.047127 7.001763 2.782472 1.389957 7.653378 2.425348 0.000000 4.005340 8.209358 1.764897 6.755845 6.282637 4.194301 6.592521 8.404714 5.051353 6.979102 5.036950 6.824521 6.252866 7.623857 2.793647 6.567548 7.887545 7.474734 2.391615 2.395604 7.382662 1.389433 1.390877 0.000000 5.544388 8.431412 9.331458 4.214235 2.091575 5.312422 1.320324 1.362764 3.484160 5.802497 4.231146 6.001664 7.007911 5.603257 5.914590 7.592391 6.298916 2.102305 6.104690 6.825938 7.255069 7.124048 7.754415 7.872789 0.000000 3.578639 7.964781 5.763752 3.691596 2.074680 2.650169 2.670887 4.188571 1.090128 4.928924 2.151991 5.211685 5.593038 5.649370 2.532958 6.333466 6.375548 3.259120 2.997013 3.115616 6.672814 3.846244 3.936871 4.231968 3.843629 0.000000 5.024110 9.001602 6.844777 3.203349 2.065500 2.997909 3.312953 3.918714 1.092160 4.677576 2.143309 5.451856 6.031806 6.051762 3.331612 7.056724 7.067302 2.651318 4.313776 3.505054 7.500843 5.213596 4.557322 5.297899 4.141140 1.768317 0.000000 5.042689 6.528849 8.293047 2.415373 5.140577 2.693251 5.659571 6.669464 4.391429 1.089310 2.922000 2.158073 2.611940 3.434625 3.944969 4.003126 4.586571 5.830476 4.910571 4.607339 4.790322 6.165697 5.921995 6.575848 6.519172 5.027233 4.660644 0.000000 5.844325 6.537269 9.805796 2.341438 5.311779 3.940834 5.647893 6.320148 5.031217 1.093168 3.710285 2.157964 3.249762 2.840025 5.317208 4.450851 4.159541 5.753658 6.132205 6.149415 4.795335 7.481199 7.492968 8.058815 6.212071 5.828844 5.391402 1.768939 0.000000 4.105581 4.871804 7.400573 4.137755 6.294206 3.048563 6.473716 8.049646 5.412686 2.713883 3.946297 2.150768 1.083653 3.389659 3.746641 2.140969 3.871199 7.306959 4.162125 4.582772 3.374317 5.233710 5.574702 5.837571 7.540135 5.628144 5.932104 2.350481 3.494636 0.000000 4.889838 4.872685 9.939252 3.119731 4.978058 4.501343 4.600286 5.650647 5.181278 2.742972 4.152085 2.155797 3.391834 1.084636 5.689143 3.873499 2.139663 5.584166 5.930558 6.926860 3.376221 7.282265 8.119431 8.255740 5.035478 5.738492 5.978185 3.797624 2.786053 4.291798 0.000000 4.041234 2.870331 7.717109 5.961827 7.642904 4.741993 7.412994 9.304115 6.934604 4.671174 5.647342 3.410426 2.155806 3.871619 5.038026 1.082749 3.406633 8.793535 4.723800 6.051237 2.152657 5.507867 6.689532 6.435479 8.481843 6.885313 7.684175 4.677895 5.347645 2.471670 4.956185 0.000000 4.822287 2.872217 10.167754 5.297711 6.585674 5.775575 5.830105 7.311368 6.742095 4.685804 5.782424 3.411247 3.870610 2.155491 6.602157 3.406274 1.082930 7.409051 6.326502 7.966730 2.154604 7.471100 8.913388 8.679350 6.340832 6.961351 7.707737 5.547206 4.914027 4.954080 2.469512 4.298824 0.000000 6.738144 10.150245 9.239432 3.774819 2.134237 5.032387 3.239689 2.154632 2.858905 5.601830 3.822198 6.502169 7.483958 6.711739 5.690749 8.506608 7.823579 1.079177 6.511211 6.045280 8.636517 7.497986 7.090720 7.740190 3.161319 3.679252 2.550741 5.929375 5.925265 7.622275 6.217597 9.332816 8.212231 0.000000 4.881281 8.724787 4.880404 4.653746 4.985867 2.651688 5.872912 7.077826 3.541491 4.988836 3.245199 5.553112 5.385436 6.659727 2.142783 6.363199 7.476379 5.865437 3.382969 1.083787 7.326799 3.873077 2.147329 3.381161 7.012109 3.455244 3.272048 4.338737 5.904567 4.756685 7.079452 6.568545 8.397758 5.754308 0.000000 2.846456 6.810267 2.870567 6.974028 6.392964 4.592154 6.246676 8.359024 5.473069 7.110500 5.381599 6.535573 5.922622 7.003783 3.417509 5.821226 6.919211 7.705539 2.150315 3.871073 6.336839 1.081767 3.407916 2.157081 7.513803 4.572847 6.091030 6.977825 8.194591 5.835374 7.688426 5.664457 7.548208 8.243674 4.954823 0.000000 5.622566 9.738713 2.877466 6.938489 6.657403 4.585689 7.356963 8.763567 5.274547 7.230628 5.316837 7.490466 7.026173 8.516116 3.413104 7.671975 9.061464 7.623501 3.864991 2.150698 8.659471 3.405540 1.082521 2.154539 8.556219 4.713536 5.079116 6.598115 8.219662 6.374042 9.060241 7.594422 9.948925 7.585069 2.478542 4.302384 0.000000 5.925463 8.410343 9.965750 5.016716 3.132852 6.117518 2.100869 2.154952 4.470462 6.459963 5.113930 6.478363 7.486577 5.863725 6.696562 7.916720 6.381116 3.143698 6.718223 7.694643 7.398189 7.702141 8.572785 8.561828 1.079332 4.722007 5.191753 7.264616 6.819319 8.128736 5.246585 8.817921 6.241441 4.174339 7.959271 7.965520 9.418410 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1596321 0.1349322 0.0892193 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= 1.20D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.73D-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= 665 660 661 664 665 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80664416043 -2653.80664416 1 2.646225295605e+03 -1.168751276987e+04 3.674488891454e+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 4.2782 289.80 0.0064 0.000 105 106 0.62881 105 107 -0.11837 105 108 -0.20525 105 109 0.14105 -2653.64942329 2 Singlet-A 4.6450 266.92 0.0781 0.000 102 109 -0.13474 105 106 0.20912 105 107 0.53392 105 108 0.28272 105 109 -0.14636 3 Singlet-A 4.8538 255.44 0.1100 0.000 104 106 -0.21016 104 110 0.15666 105 106 0.14314 105 107 -0.34772 105 108 0.46702 105 109 -0.15752 4 Singlet-A 4.9499 250.48 0.0930 0.000 103 106 0.12275 104 106 0.57444 104 107 -0.16446 104 109 0.12127 105 107 -0.10121 105 108 0.22587 105 109 0.12951 105 110 -0.11336 5 Singlet-A 5.0342 246.29 0.1032 0.000 101 108 0.10719 102 107 0.10655 103 106 0.31797 103 107 -0.23207 104 106 -0.23183 104 107 -0.12805 104 109 0.13731 104 110 0.25394 105 107 0.16367 105 109 0.15762 105 110 -0.27572 6 Singlet-A 5.0776 244.18 0.1374 0.000 102 106 0.10183 103 107 0.10106 103 108 -0.13600 104 106 -0.15621 105 108 0.24939 105 109 0.54882 105 110 0.22157 7 Singlet-A 5.1623 240.17 0.0434 0.000 101 107 -0.10824 101 108 0.10036 102 107 0.11996 103 107 0.24955 104 106 0.10336 104 107 0.50981 104 108 -0.16799 104 110 0.16894 105 110 -0.13613 8 Singlet-A 5.1961 238.61 0.0038 0.000 103 106 0.55006 103 107 0.12402 104 107 0.14515 104 108 0.24521 104 110 -0.15061 105 109 -0.12333 9 Singlet-A 5.2251 237.29 0.0024 0.000 103 107 0.17726 103 108 -0.19542 104 107 -0.11691 104 110 -0.19315 105 110 -0.37851 105 112 0.43438 10 Singlet-A 5.2450 236.39 0.0023 0.000 103 107 -0.15795 103 108 0.14016 104 107 0.14512 104 110 0.13773 105 110 0.31832 105 112 0.52087 PT48767.200S Fri Jul 23 08:59:05 2021 GINC-BELVIS14 PAULAPLA 23-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF79 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8066442 RMSD=5.742e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 0.0649690046 1.5892891742 0.8618591149 0 4.7313399319 2.1485422704 1.7399521131 0 -3.6093760527 4.3992714375 -1.9774898617 0 0.4298294467 -2.9503557417 -0.5165248247 0 -2.0387288219 -2.6060775872 1.1514240575 0 -0.3150447048 -0.515436138 -1.2699564374 0 -1.5360045663 -2.129959848 2.3210312695 0 -2.2192625742 -4.2694852116 2.5607062741 0 -2.053343682 -1.7842474708 -0.0434433996 0 1.9561997096 -2.2881979566 -1.3142428522 0 -0.6721826868 -1.5674498634 -0.6575571793 0 2.6465891519 -1.1912716431 -0.5449565315 0 2.8609382556 0.0532271998 -1.1409950819 0 3.0937601299 -1.3961197137 0.7640693297 0 -1.1442848946 0.6096685541 -1.3922310418 0 3.5089231403 1.0776023528 -0.4550877954 0 3.734866653 -0.3821050112 1.4701289525 0 -2.4383206888 -3.8823033767 1.3144145067 0 -1.0300797722 1.6948412961 -0.5090698555 0 -2.0392892406 0.727776443 -2.4632675298 0 3.9309911774 0.8471035753 0.8481971629 0 -1.7793085887 2.8551040382 -0.6779916498 0 -2.7975028192 1.8776037746 -2.6503221977 0 -2.6567063034 2.9306840097 -1.7526942396 0 -1.6668597729 -3.1628957806 3.132926871 0 -2.4979114635 -0.819567938 0.2017752835 0 -2.6908279419 -2.277163961 -0.7806405971 0 1.6966151738 -1.9649012381 -2.3215619988 0 2.5900084552 -3.1755326304 -1.3913120155 0 2.5060367325 0.2350272173 -2.1486151577 0 2.9319429448 -2.3529799447 1.2484946688 0 3.6627942913 2.0423341812 -0.9219512458 0 4.0722734096 -0.5456284598 2.486078642 0 -2.8693382455 -4.4665160391 0.5159520366 0 -2.1303683655 -0.0994341803 -3.1575447527 0 -1.6787073715 3.6756183991 0.0197580925 0 -3.4864611412 1.9496606382 -3.4821852933 0 -1.3604764289 -3.1177361661 4.1668745818 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 CONF79 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 2713.0477221280 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 -0.0478584386 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.781091 0.000000 5.427588 9.404930 0.000000 4.758302 7.042261 8.512733 0.000000 4.702180 8.293769 7.831472 2.999060 0.000000 3.019754 6.451537 5.958823 2.655434 3.633862 0.000000 4.304081 7.610706 8.087460 3.548137 1.359191 4.122211 0.000000 6.513757 9.496083 9.883065 4.269326 2.187600 5.691477 2.258728 0.000000 4.085042 8.042342 6.663158 2.783840 1.450285 2.477075 2.444974 3.603544 0.000000 4.831882 6.059222 8.725696 1.845159 4.705318 2.881527 5.043387 6.031187 4.236194 0.000000 3.580087 6.982457 6.780198 1.773908 2.493714 1.268587 3.151919 4.477909 1.527004 2.803410 0.000000 4.046654 4.552071 8.511370 2.830055 5.179922 3.123084 5.156463 6.541946 4.763665 1.507211 3.341921 0.000000 3.766743 4.023506 7.839183 3.914302 6.027755 3.229067 6.007082 7.628688 5.360140 2.516116 3.917046 1.396419 0.000000 4.253916 4.024754 9.275491 3.339476 5.287389 4.066056 4.939370 6.301773 5.224500 2.531645 4.028983 1.398382 2.405012 0.000000 2.739137 6.833862 4.558541 3.989796 4.196574 1.403015 4.631126 6.370827 2.894210 4.244610 2.345735 4.281587 4.051488 5.160799 0.000000 3.722498 2.731193 8.001336 5.070408 6.850315 4.221909 6.591403 8.396337 6.268847 3.804958 4.951660 2.428886 1.392730 2.788908 4.769648 0.000000 4.210052 2.733119 9.417300 4.633139 6.195323 4.891587 5.617928 7.193938 6.144940 3.814390 5.035293 2.428923 2.787693 1.392036 5.743069 2.426573 0.000000 6.034036 9.378497 8.988464 3.528052 1.347216 4.745848 2.213179 1.323306 2.528601 5.363098 3.516598 6.046091 7.042697 6.089984 5.401691 7.943646 7.098160 0.000000 1.757760 6.201443 4.015342 4.869214 4.719377 2.444494 4.784824 6.812553 3.656219 5.042893 3.285222 4.674273 4.270158 5.308576 1.403786 4.581097 5.561982 6.034300 0.000000 4.028222 8.094878 4.022565 4.838906 4.917375 2.437742 5.595486 7.088394 3.487981 5.136175 3.224536 5.414806 5.120122 6.424549 1.400750 5.910823 7.074201 5.973520 2.402625 0.000000 3.936642 1.769047 8.801110 5.342406 6.903185 4.936791 6.396889 8.181552 6.597825 4.290229 5.411707 2.783081 2.394189 2.395847 5.552866 1.389181 1.391480 7.946872 5.212778 6.828198 0.000000 2.715656 6.980990 2.724389 6.213672 5.765290 3.722235 5.822731 7.838526 4.690557 6.388458 4.559071 5.998285 5.440292 6.625650 2.440363 5.583421 6.745374 7.056673 1.391434 2.789323 6.242503 0.000000 4.540076 8.719598 2.733249 6.186918 5.927260 3.714115 6.508940 8.079349 4.556177 6.460395 4.511817 6.594596 6.133871 7.555284 2.433841 6.725330 8.047127 7.001763 2.782472 1.389957 7.653378 2.425348 0.000000 4.005340 8.209358 1.764897 6.755845 6.282637 4.194301 6.592521 8.404714 5.051353 6.979102 5.036950 6.824521 6.252866 7.623857 2.793647 6.567548 7.887545 7.474734 2.391615 2.395604 7.382662 1.389433 1.390877 0.000000 5.544388 8.431412 9.331458 4.214235 2.091575 5.312422 1.320324 1.362764 3.484160 5.802497 4.231146 6.001664 7.007911 5.603257 5.914590 7.592391 6.298916 2.102305 6.104690 6.825938 7.255069 7.124048 7.754415 7.872789 0.000000 3.578639 7.964781 5.763752 3.691596 2.074680 2.650169 2.670887 4.188571 1.090128 4.928924 2.151991 5.211685 5.593038 5.649370 2.532958 6.333466 6.375548 3.259120 2.997013 3.115616 6.672814 3.846244 3.936871 4.231968 3.843629 0.000000 5.024110 9.001602 6.844777 3.203349 2.065500 2.997909 3.312953 3.918714 1.092160 4.677576 2.143309 5.451856 6.031806 6.051762 3.331612 7.056724 7.067302 2.651318 4.313776 3.505054 7.500843 5.213596 4.557322 5.297899 4.141140 1.768317 0.000000 5.042689 6.528849 8.293047 2.415373 5.140577 2.693251 5.659571 6.669464 4.391429 1.089310 2.922000 2.158073 2.611940 3.434625 3.944969 4.003126 4.586571 5.830476 4.910571 4.607339 4.790322 6.165697 5.921995 6.575848 6.519172 5.027233 4.660644 0.000000 5.844325 6.537269 9.805796 2.341438 5.311779 3.940834 5.647893 6.320148 5.031217 1.093168 3.710285 2.157964 3.249762 2.840025 5.317208 4.450851 4.159541 5.753658 6.132205 6.149415 4.795335 7.481199 7.492968 8.058815 6.212071 5.828844 5.391402 1.768939 0.000000 4.105581 4.871804 7.400573 4.137755 6.294206 3.048563 6.473716 8.049646 5.412686 2.713883 3.946297 2.150768 1.083653 3.389659 3.746641 2.140969 3.871199 7.306959 4.162125 4.582772 3.374317 5.233710 5.574702 5.837571 7.540135 5.628144 5.932104 2.350481 3.494636 0.000000 4.889838 4.872685 9.939252 3.119731 4.978058 4.501343 4.600286 5.650647 5.181278 2.742972 4.152085 2.155797 3.391834 1.084636 5.689143 3.873499 2.139663 5.584166 5.930558 6.926860 3.376221 7.282265 8.119431 8.255740 5.035478 5.738492 5.978185 3.797624 2.786053 4.291798 0.000000 4.041234 2.870331 7.717109 5.961827 7.642904 4.741993 7.412994 9.304115 6.934604 4.671174 5.647342 3.410426 2.155806 3.871619 5.038026 1.082749 3.406633 8.793535 4.723800 6.051237 2.152657 5.507867 6.689532 6.435479 8.481843 6.885313 7.684175 4.677895 5.347645 2.471670 4.956185 0.000000 4.822287 2.872217 10.167754 5.297711 6.585674 5.775575 5.830105 7.311368 6.742095 4.685804 5.782424 3.411247 3.870610 2.155491 6.602157 3.406274 1.082930 7.409051 6.326502 7.966730 2.154604 7.471100 8.913388 8.679350 6.340832 6.961351 7.707737 5.547206 4.914027 4.954080 2.469512 4.298824 0.000000 6.738144 10.150245 9.239432 3.774819 2.134237 5.032387 3.239689 2.154632 2.858905 5.601830 3.822198 6.502169 7.483958 6.711739 5.690749 8.506608 7.823579 1.079177 6.511211 6.045280 8.636517 7.497986 7.090720 7.740190 3.161319 3.679252 2.550741 5.929375 5.925265 7.622275 6.217597 9.332816 8.212231 0.000000 4.881281 8.724787 4.880404 4.653746 4.985867 2.651688 5.872912 7.077826 3.541491 4.988836 3.245199 5.553112 5.385436 6.659727 2.142783 6.363199 7.476379 5.865437 3.382969 1.083787 7.326799 3.873077 2.147329 3.381161 7.012109 3.455244 3.272048 4.338737 5.904567 4.756685 7.079452 6.568545 8.397758 5.754308 0.000000 2.846456 6.810267 2.870567 6.974028 6.392964 4.592154 6.246676 8.359024 5.473069 7.110500 5.381599 6.535573 5.922622 7.003783 3.417509 5.821226 6.919211 7.705539 2.150315 3.871073 6.336839 1.081767 3.407916 2.157081 7.513803 4.572847 6.091030 6.977825 8.194591 5.835374 7.688426 5.664457 7.548208 8.243674 4.954823 0.000000 5.622566 9.738713 2.877466 6.938489 6.657403 4.585689 7.356963 8.763567 5.274547 7.230628 5.316837 7.490466 7.026173 8.516116 3.413104 7.671975 9.061464 7.623501 3.864991 2.150698 8.659471 3.405540 1.082521 2.154539 8.556219 4.713536 5.079116 6.598115 8.219662 6.374042 9.060241 7.594422 9.948925 7.585069 2.478542 4.302384 0.000000 5.925463 8.410343 9.965750 5.016716 3.132852 6.117518 2.100869 2.154952 4.470462 6.459963 5.113930 6.478363 7.486577 5.863725 6.696562 7.916720 6.381116 3.143698 6.718223 7.694643 7.398189 7.702141 8.572785 8.561828 1.079332 4.722007 5.191753 7.264616 6.819319 8.128736 5.246585 8.817921 6.241441 4.174339 7.959271 7.965520 9.418410 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1596321 0.1349322 0.0892193 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= 1120 1.00D-06 EigRej= 9.23D-07 NBFU= 1120 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= 1232 1225 1225 1225 1232 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81052915556 -2653.88918927936 -0.078660123798 -2653.88904396489 0.000145314469 -2653.88973822610 -0.000694261210 -2653.88979922634 -0.000061000237 -2653.88980466586 -0.000005439522 -2653.88980606832 -0.000001402462 -2653.88980611131 -0.000000042988 -2653.88980612538 -0.000000014072 -2653.88980612592 -0.000000000543 -2653.88980612601 -0.000000000091 -2653.88980612601 0.000000000007 -2653.88980613 12 2.645850810235e+03 -1.168767986315e+04 3.674947308131e+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. PT47509.800S Fri Jul 23 09:48:42 2021 GINC-BELVIS14 PAULAPLA 23-Jul-2021 0 Single Point imibenconazole_cis CONF79 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8898061 RMSD=7.003e-09 Dipole=-0.8159021,-1.3316555,-2.2987571 Quadrupole=1.3514975,-6.8435081,5.4920105,-2.4754424,4.4052993,10.2945236 PG=C01 [X(C17H13Cl3N4S1)] 0 0.0649690046 1.5892891742 0.8618591149 0 4.7313399319 2.1485422704 1.7399521131 0 -3.6093760527 4.3992714375 -1.9774898617 0 0.4298294467 -2.9503557417 -0.5165248247 0 -2.0387288219 -2.6060775872 1.1514240575 0 -0.3150447048 -0.515436138 -1.2699564374 0 -1.5360045663 -2.129959848 2.3210312695 0 -2.2192625742 -4.2694852116 2.5607062741 0 -2.053343682 -1.7842474708 -0.0434433996 0 1.9561997096 -2.2881979566 -1.3142428522 0 -0.6721826868 -1.5674498634 -0.6575571793 0 2.6465891519 -1.1912716431 -0.5449565315 0 2.8609382556 0.0532271998 -1.1409950819 0 3.0937601299 -1.3961197137 0.7640693297 0 -1.1442848946 0.6096685541 -1.3922310418 0 3.5089231403 1.0776023528 -0.4550877954 0 3.734866653 -0.3821050112 1.4701289525 0 -2.4383206888 -3.8823033767 1.3144145067 0 -1.0300797722 1.6948412961 -0.5090698555 0 -2.0392892406 0.727776443 -2.4632675298 0 3.9309911774 0.8471035753 0.8481971629 0 -1.7793085887 2.8551040382 -0.6779916498 0 -2.7975028192 1.8776037746 -2.6503221977 0 -2.6567063034 2.9306840097 -1.7526942396 0 -1.6668597729 -3.1628957806 3.132926871 0 -2.4979114635 -0.819567938 0.2017752835 0 -2.6908279419 -2.277163961 -0.7806405971 0 1.6966151738 -1.9649012381 -2.3215619988 0 2.5900084552 -3.1755326304 -1.3913120155 0 2.5060367325 0.2350272173 -2.1486151577 0 2.9319429448 -2.3529799447 1.2484946688 0 3.6627942913 2.0423341812 -0.9219512458 0 4.0722734096 -0.5456284598 2.486078642 0 -2.8693382455 -4.4665160391 0.5159520366 0 -2.1303683655 -0.0994341803 -3.1575447527 0 -1.6787073715 3.6756183991 0.0197580925 0 -3.4864611412 1.9496606382 -3.4821852933 0 -1.3604764289 -3.1177361661 4.1668745818