Gaussian 16 GINC-DUBNIO PAULAPLA Optimization etaconazole_RR CONF38 octanol EM64L-G16RevC.01 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2556834/Gau-85297.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2556834/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF38/op #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 etaconazole_RR CONF38 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 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 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 1.0078250 1.0078250 3 3 0 0 2 2 2 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 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 (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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7335 1.7282 1.3947 1.4231 1.3999 1.4199 1.3339 1.4388 1.3358 1.3088 1.3101 1.3478 1.5414 1.5281 1.5211 1.5219 1.093 1.0913 1.0944 1.0889 1.0911 1.3928 1.3924 1.5212 1.0942 1.093 1.0917 1.0919 1.0902 1.3873 1.384 1.0799 1.3831 1.0811 1.3832 1.0812 1.0796 1.0793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.8492 109.3839 121.931 109.9031 127.8283 102.5065 102.4478 106.8802 106.8951 112.8293 110.3177 108.8549 110.9751 101.2172 112.5556 106.8961 114.7355 111.4805 109.4961 103.3951 108.883 110.6072 113.8016 111.7588 108.3024 112.1807 107.5739 109.5511 110.191 109.4895 107.7401 123.1245 119.762 117.0508 111.8058 110.5208 108.4658 109.8004 109.496 106.6012 111.3949 112.2395 110.83 107.5232 107.4965 107.12 121.8582 116.1507 121.9817 122.2394 119.5522 118.2084 118.9591 120.3092 120.7314 118.8722 120.0841 121.0435 110.1249 122.9761 126.8972 119.2185 119.8905 120.89 115.014 121.7774 123.2072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 20.0419 138.1667 -99.5731 -30.8806 92.095 -147.6498 0.8611 -115.0013 123.0067 -19.4892 -140.8154 100.2902 -174.3063 -0.4903 69.4904 -169.1702 -52.321 -103.142 18.1974 135.0467 0.6582 -179.7937 174.0116 -6.4403 0.1795 -179.3886 -0.5021 179.9719 0.1981 179.7593 164.5842 44.7596 -73.5693 -79.5628 160.6127 42.2837 41.1688 -78.6557 163.0153 -48.3141 134.6537 -166.7825 16.1853 71.6252 -105.4071 29.9495 147.8965 -89.0373 -91.5116 26.4355 149.5017 143.3063 -98.7467 24.3195 167.992 -69.3704 47.1564 -76.9667 45.671 162.1978 49.2476 171.8852 -71.588 0.7572 -178.0906 177.8645 -0.9833 177.957 -1.9983 0.7476 -179.2077 -60.0226 60.6124 -179.6622 176.93 -62.435 57.2904 60.2123 -179.1527 -59.4274 -178.3302 1.4493 0.5796 -179.6409 -0.1125 -179.959 179.8434 -0.0032 179.7333 0.1006 -0.0452 -179.6779 -179.9581 -0.3278 -0.1131 179.5172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 589 A 568 A 910 589 2072.1322746385 36 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= 568 RedAO= T EigKep= 2.04D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.00D-07 NBFU= 565 Berny optimization. local minimum Step number 18 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00346 0.00422 0.00487 0.00654 0.00934 0.01098 0.01471 0.01583 0.02208 0.02247 0.02267 0.02284 0.02307 0.02307 0.02313 0.02539 0.02629 0.03056 0.03677 0.03799 0.03882 0.04776 0.04920 0.05105 0.05338 0.05462 0.05521 0.05627 0.05903 0.06156 0.06573 0.07695 0.08357 0.08848 0.09466 0.10333 0.10978 0.11309 0.12226 0.13322 0.15417 0.15815 0.15979 0.15999 0.16003 0.16008 0.16014 0.16051 0.16072 0.17320 0.18968 0.19421 0.21888 0.22324 0.22399 0.23256 0.23776 0.24529 0.24986 0.25203 0.26306 0.27153 0.27410 0.28723 0.29921 0.30365 0.30428 0.32340 0.32515 0.34302 0.34363 0.34470 0.34486 0.34606 0.34632 0.34676 0.34757 0.34853 0.35056 0.35834 0.35856 0.36000 0.36093 0.36121 0.37372 0.39134 0.39477 0.40394 0.40937 0.43414 0.44328 0.45554 0.47962 0.48155 0.48968 0.49424 0.52879 0.56679 0.57485 0.60657 0.65091 -3.50484590e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 A65 A66 A67 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.33761 3.32918 2.68788 2.73967 2.68102 2.71854 2.57013 2.74443 2.54527 2.49684 2.50299 2.57378 2.92567 2.89644 2.87754 2.88468 2.06377 2.05849 2.06881 2.05608 2.05869 2.64632 2.64345 2.89105 2.06928 2.06820 2.06943 2.06796 2.06625 2.63250 2.62644 2.04279 2.62322 2.04374 2.62378 2.04518 2.03913 2.03992 1.89731 1.88288 2.12900 1.91122 2.23994 1.79309 1.79597 1.86276 1.85273 1.96735 1.92305 1.89710 1.95834 1.76083 1.94036 1.85537 2.00882 1.95425 1.93170 1.78934 1.87929 1.92483 1.99859 1.94877 1.91741 1.97039 1.88675 1.90069 1.91392 1.88780 1.90347 2.15727 2.08083 2.04394 1.96435 1.90341 1.87697 1.92887 1.91936 1.86766 1.93933 1.95037 1.93186 1.88184 1.88064 1.87695 2.13512 2.01935 2.12868 2.13410 2.07148 2.07760 2.07155 2.10159 2.11004 2.06943 2.10385 2.10990 1.92339 2.14161 2.21819 2.07567 2.08906 2.11845 2.00107 2.12672 2.15536 0.19053 2.24173 -1.89089 -0.50441 1.63410 -2.54558 0.23473 -1.76951 2.36116 -0.53946 -2.65337 1.53783 -3.07186 -0.00727 1.40831 -2.75457 -0.68871 -1.64070 0.47961 2.54547 0.00814 -3.13256 3.06645 -0.07425 0.00426 -3.12988 -0.00512 3.13553 0.00041 3.13441 3.02831 0.92344 -1.15049 -1.24430 2.93402 0.86009 0.87208 -1.23278 2.97647 -0.86065 2.33418 -2.92203 0.27280 1.22994 -1.85842 0.62313 2.65298 -1.43728 -1.46696 0.56288 2.75581 2.59009 -1.66325 0.52968 2.96865 -1.16744 0.85203 -1.32663 0.82046 2.83994 0.91082 3.05791 -1.20580 0.01878 -3.11314 3.10818 -0.02374 3.10881 -0.03283 0.01702 -3.12461 -1.03209 1.07072 -3.12096 3.11832 -1.06205 1.02945 1.06015 -3.12022 -1.02872 -3.11776 0.02053 0.01477 -3.13014 -0.00151 -3.14145 3.14012 0.00019 3.13932 0.00186 0.00106 -3.13641 3.13745 -0.00831 -0.00581 3.13162 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00004 0.00003 0.00001 -0.00000 0.00000 0.00001 0.00001 -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 0.00001 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 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 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 0.00001 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 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0.00003 0.00001 0.00004 0.00005 0.00002 0.00002 -0.00001 -0.00001 0.00005 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00003 -0.00000 -0.00003 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00006 0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00006 -0.00002 -0.00006 0.00003 -0.00007 0.00002 0.00011 -0.00001 -0.00002 0.00002 0.00002 -0.00005 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00004 -0.00001 -0.00003 -0.00001 -0.00004 0.00004 0.00001 -0.00001 -0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00005 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00004 0.00000 0.00007 -0.00008 0.00003 0.00002 -0.00013 -0.00002 0.00001 -0.00002 0.00006 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00003 0.00017 0.00007 0.00004 0.00017 0.00007 -0.00001 0.00013 0.00003 -0.00006 -0.00005 -0.00005 -0.00005 -0.00003 -0.00002 0.00002 -0.00001 0.00004 0.00007 0.00004 0.00009 -0.00001 -0.00005 0.00001 0.00002 0.00002 -0.00000 -0.00003 -0.00002 -0.00005 0.00002 0.00003 0.00001 0.00006 0.00002 0.00005 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00005 0.00004 0.00004 0.00001 0.00001 0.00001 -0.00006 -0.00005 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00005 -0.00007 0.00001 0.00002 -0.00001 -0.00004 0.00001 0.00006 0.00006 0.00005 0.00002 0.00001 0.00006 0.00005 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00003 -0.00005 -0.00004 0.00003 0.00003 0.00001 0.00001 0.00003 0.00001 0.00003 -0.00000 -0.00001 -0.00005 -0.00006 -0.00003 -0.00001 0.00002 0.00002 0.00005 -0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00005 0.00002 0.00002 -0.00002 -0.00003 0.00007 -0.00005 0.00001 0.00004 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00000 0.00004 -0.00004 -0.00002 -0.00001 0.00002 0.00004 -0.00004 -0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00003 0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00020 0.00022 0.00018 -0.00022 -0.00025 -0.00022 -0.00008 -0.00011 -0.00004 -0.00005 -0.00007 -0.00009 -0.00020 0.00001 0.00023 0.00018 0.00028 -0.00003 -0.00008 0.00002 -0.00001 0.00003 0.00022 0.00026 -0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00005 -0.00003 -0.00008 -0.00001 0.00001 -0.00004 -0.00007 -0.00004 -0.00009 -0.00003 -0.00002 -0.00008 -0.00007 -0.00003 -0.00002 0.00017 0.00016 0.00018 0.00024 0.00023 0.00025 0.00013 0.00013 0.00014 0.00003 0.00004 0.00001 -0.00006 -0.00005 -0.00008 0.00003 0.00004 0.00001 0.00007 0.00002 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00023 0.00023 0.00024 0.00024 0.00024 0.00025 0.00024 0.00024 0.00025 -0.00006 -0.00004 -0.00002 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 3.33760 3.32912 2.68781 2.73967 2.68104 2.71853 2.57009 2.74444 2.54532 2.49690 2.50304 2.57379 2.92568 2.89650 2.87759 2.88469 2.06376 2.05848 2.06883 2.05608 2.05869 2.64632 2.64343 2.89105 2.06928 2.06820 2.06944 2.06796 2.06625 2.63251 2.62644 2.04279 2.62323 2.04375 2.62382 2.04519 2.03913 2.03991 1.89728 1.88283 2.12896 1.91125 2.23997 1.79310 1.79598 1.86280 1.85274 1.96738 1.92305 1.89709 1.95829 1.76077 1.94033 1.85536 2.00884 1.95427 1.93175 1.78932 1.87929 1.92485 1.99862 1.94875 1.91742 1.97034 1.88676 1.90070 1.91390 1.88777 1.90353 2.15721 2.08084 2.04398 1.96437 1.90339 1.87696 1.92888 1.91938 1.86765 1.93933 1.95035 1.93186 1.88184 1.88063 1.87697 2.13512 2.01939 2.12863 2.13408 2.07148 2.07763 2.07159 2.10155 2.11004 2.06945 2.10385 2.10988 1.92336 2.14162 2.21821 2.07569 2.08907 2.11841 2.00106 2.12673 2.15537 0.19074 2.24195 -1.89071 -0.50463 1.63385 -2.54580 0.23465 -1.76962 2.36113 -0.53951 -2.65344 1.53775 -3.07206 -0.00726 1.40854 -2.75439 -0.68842 -1.64073 0.47953 2.54549 0.00813 -3.13253 3.06667 -0.07400 0.00424 -3.12990 -0.00512 3.13549 0.00042 3.13442 3.02825 0.92341 -1.15057 -1.24431 2.93404 0.86006 0.87202 -1.23282 2.97638 -0.86068 2.33415 -2.92211 0.27273 1.22991 -1.85844 0.62331 2.65314 -1.43711 -1.46672 0.56312 2.75605 2.59023 -1.66312 0.52982 2.96868 -1.16741 0.85205 -1.32669 0.82041 2.83986 0.91085 3.05795 -1.20578 0.01884 -3.11312 3.10824 -0.02373 3.10880 -0.03283 0.01702 -3.12460 -1.03186 1.07095 -3.12072 3.11856 -1.06181 1.02970 1.06039 -3.11998 -1.02847 -3.11782 0.02049 0.01475 -3.13013 -0.00152 -3.14144 3.14011 0.00018 3.13934 0.00187 0.00105 -3.13642 3.13744 -0.00831 -0.00583 3.13161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.001033 0.000230 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.692037e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7662 1.7617 1.4224 1.4498 1.4187 1.4386 1.3601 1.4523 1.3469 1.3213 1.3245 1.362 1.5482 1.5327 1.5227 1.5265 1.0921 1.0893 1.0948 1.088 1.0894 1.4004 1.3989 1.5299 1.095 1.0944 1.0951 1.0943 1.0934 1.3931 1.3899 1.081 1.3882 1.0815 1.3884 1.0823 1.0791 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.7077 107.8811 121.9828 109.505 128.339 102.7366 102.9012 106.7285 106.1536 112.7208 110.1829 108.696 112.2045 100.8884 111.1743 106.3047 115.0969 111.9704 110.6785 102.5216 107.6756 110.2849 114.511 111.6563 109.8597 112.8949 108.1025 108.9015 109.6595 108.1629 109.0607 123.6022 119.2226 117.109 112.549 109.0572 107.5424 110.5163 109.9715 107.009 111.1154 111.748 110.6876 107.8214 107.7525 107.5411 122.3336 115.7 121.9643 122.2748 118.6872 119.0379 118.6911 120.4121 120.8966 118.5698 120.5416 120.8886 110.2021 122.705 127.0928 118.9269 119.6944 121.3782 114.6531 121.8523 123.4931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 10.9168 128.4414 -108.34 -28.9006 93.6273 -145.8509 13.449 -101.3853 135.2848 -30.9086 -152.0269 88.1112 -176.0047 -0.4167 80.69 -157.8252 -39.46 -94.0054 27.4794 145.8446 0.4665 -179.4824 175.6945 -4.2544 0.2439 -179.329 -0.2936 179.6525 0.0235 179.5884 173.5093 52.9093 -65.9181 -71.2929 168.1072 49.2798 49.9667 -70.6333 170.5393 -49.3115 133.7384 -167.4197 15.6302 70.4705 -106.4796 35.7029 152.0044 -82.3503 -84.0506 32.2509 157.8962 148.4015 -95.297 30.3483 170.0911 -66.8896 48.818 -76.0104 47.0089 162.7165 52.186 175.2053 -69.0871 1.076 -178.3699 178.0857 -1.3601 178.1217 -1.8809 0.9753 -179.0272 -59.1345 61.3479 -178.8179 178.6667 -60.8509 58.9833 60.7422 -178.7754 -58.9412 -178.6343 1.176 0.8461 -179.3436 -0.0867 -179.9917 179.9158 0.0108 179.8698 0.1063 0.0605 -179.703 179.7624 -0.4759 -0.333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0460963170 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.327971 0.000000 2.971061 6.752083 0.000000 4.509098 6.618281 2.244742 0.000000 4.014660 6.298272 3.630966 3.077901 0.000000 5.186565 6.585767 4.406697 3.123101 1.333933 0.000000 5.114423 5.879404 5.599607 4.919028 2.169085 2.240818 0.000000 3.148833 6.050079 1.394696 1.399929 2.474019 3.101477 4.385357 0.000000 4.182300 7.327731 1.423104 2.308798 4.697775 5.190732 6.675127 2.291919 0.000000 5.095117 7.594715 2.276246 1.419855 4.332081 4.446896 6.292191 2.301131 1.521139 0.000000 3.402635 6.735160 2.360245 2.415444 1.438809 2.424819 3.564932 1.541432 3.500065 3.363146 0.000000 2.737487 4.522982 2.436028 2.382803 2.806150 3.395469 4.064151 1.528144 3.227702 3.404238 2.529352 0.000000 4.375851 6.729809 2.450111 3.178655 5.605678 6.066313 7.345046 3.145226 1.521926 2.562713 4.587343 3.418854 0.000000 5.846659 7.883807 3.779569 4.217725 6.956219 7.282177 8.734321 4.504884 2.519980 3.231218 5.914829 4.864214 1.521202 0.000000 1.733488 3.976224 3.004968 3.693456 3.478131 4.342987 4.372544 2.569340 3.986303 4.551238 3.231928 1.392850 3.961228 5.455319 0.000000 4.000546 3.978563 3.594078 2.697887 3.331563 3.413282 4.110749 2.527127 4.027618 3.824081 3.483662 1.392380 3.985441 5.231645 2.375443 0.000000 2.655047 2.689430 4.342929 4.801894 4.424876 5.137241 4.733884 3.848409 5.180340 5.706098 4.483502 2.431335 4.863855 6.262870 1.387271 2.761648 0.000000 4.496325 2.698541 4.774261 4.074573 4.305316 4.364756 4.485799 3.818604 5.212891 5.136623 4.667618 2.431078 4.885960 6.068929 2.765049 1.383990 2.406346 0.000000 3.971627 5.861534 4.514919 4.255028 1.335758 2.185587 1.310127 3.449735 5.713192 5.533544 2.492351 3.297056 6.457368 7.893003 3.506117 3.768782 4.149980 4.373111 0.000000 3.950717 1.728153 5.061559 4.938529 4.763074 5.133797 4.778421 4.322018 5.686136 5.935010 5.064445 2.794847 5.255844 6.527844 2.386539 2.382706 1.383108 1.383179 4.534010 0.000000 5.682174 6.310706 5.470515 4.288020 2.061192 1.308816 1.347775 4.141042 6.335131 5.665368 3.447519 4.041928 7.071169 8.338691 4.750406 3.853242 5.248488 4.437252 2.072233 5.098939 0.000000 4.714871 8.321565 2.030796 3.203006 5.418530 5.973141 7.485519 3.157600 1.093038 2.174001 4.091634 4.220235 2.149736 2.677261 4.844624 5.105169 6.074805 6.287293 6.449489 6.691266 7.166569 0.000000 5.891376 7.736403 3.212070 2.051808 5.122098 5.037510 6.928715 3.151386 2.201074 1.091316 4.321155 3.950995 2.680955 2.938517 5.143800 4.042971 6.143992 5.244669 6.303899 6.171955 6.192602 2.813997 0.000000 5.703286 8.570475 2.791106 2.075473 4.564060 4.635238 6.616693 2.903112 2.178507 1.094425 3.534698 4.235559 3.455071 3.934553 5.360013 4.725368 6.593227 6.080405 5.846275 6.884526 5.925359 2.366191 1.771687 0.000000 2.797203 6.878206 2.506586 3.327973 2.049881 3.283912 3.869937 2.172650 3.855182 4.089411 1.088915 2.929079 4.889861 6.273283 3.164925 4.105019 4.424733 5.145189 2.607952 5.262970 4.094691 4.296106 5.104623 4.245629 0.000000 4.329022 7.762884 2.720660 2.550082 2.076360 2.685725 4.195667 2.165329 3.608236 3.229777 1.091064 3.451915 4.924133 6.083067 4.270156 4.289024 5.547666 5.559186 3.253686 6.079470 3.855569 4.003784 4.220944 3.056354 1.760730 0.000000 4.373114 5.847491 2.799560 2.945997 5.324645 5.656990 6.853903 3.012741 2.163562 2.727984 4.549126 2.888031 1.094181 2.153822 3.537319 3.140800 4.256624 3.931867 6.107097 4.413622 6.549390 3.058846 2.668966 3.782298 4.973942 5.021979 0.000000 3.842899 6.564172 2.603145 3.914447 5.887584 6.541026 7.553377 3.501558 2.136492 3.461781 4.837090 3.581383 1.092976 2.149054 3.725185 4.348100 4.560027 5.090458 6.575824 5.168228 7.469974 2.539195 3.738891 4.284065 4.906697 5.296452 1.753623 0.000000 6.161664 8.761639 4.037885 4.813867 7.458411 7.877626 9.353583 5.003982 2.787256 3.670102 6.279491 5.552392 2.172008 1.091740 6.056457 6.098544 6.957624 6.996768 8.418245 7.374848 8.994644 2.494859 3.541615 4.137827 6.527191 6.341745 3.070457 2.504387 0.000000 6.525097 8.265864 4.172156 4.062608 7.028220 7.162803 8.808581 4.680720 2.804550 2.973341 6.063960 5.147715 2.182561 1.091889 5.963557 5.320714 6.787709 6.225037 8.067802 6.891821 8.251791 3.011596 2.361853 3.594195 6.584363 6.111340 2.536108 3.074378 1.761237 0.000000 6.263672 7.744001 4.594541 5.022134 7.681271 8.001878 9.320440 5.251901 3.469289 4.188282 6.724647 5.338831 2.163780 1.090168 5.788325 5.574466 6.387778 6.195527 8.523418 6.566062 8.972480 3.696515 3.794430 4.970223 7.052826 7.000796 2.482041 2.490224 1.759549 1.755420 0.000000 4.875528 4.818501 3.860803 2.315238 3.464638 3.174176 4.345436 2.711648 4.049057 3.450987 3.646350 2.142023 4.139699 5.201049 3.361184 1.079936 3.841409 2.120058 4.148942 3.353176 3.744700 5.118306 3.500849 4.289147 4.481225 4.226257 3.298502 4.740306 6.096848 5.066621 5.618184 0.000000 2.768013 2.838832 5.029870 5.775901 5.197235 6.023402 5.356401 4.714660 5.925294 6.610708 5.227270 3.406538 5.553054 6.928503 2.146444 3.842772 1.081142 3.387982 4.745393 2.147122 6.053465 6.727048 7.089383 7.473553 4.974160 6.302141 5.049648 5.066289 7.545049 7.561035 6.983247 4.922545 0.000000 5.577329 2.859722 5.681063 4.671827 5.011130 4.812728 4.958151 4.668054 5.973468 5.715294 5.503037 3.404098 5.586357 6.612979 3.846145 2.141144 3.390056 1.081172 5.086472 2.150465 4.754828 7.063745 5.655205 6.650290 6.081366 6.315941 4.555779 5.897356 7.608082 6.641420 6.667530 2.436468 4.287231 0.000000 3.402967 5.855464 4.576544 4.821160 2.125943 3.212126 2.140179 3.763191 5.902063 5.988166 2.817574 3.531342 6.592516 8.080656 3.331785 4.249852 3.936165 4.744691 1.079606 4.597572 3.131654 6.563053 6.829464 6.322088 2.495587 3.659028 6.328182 6.533909 8.534290 8.390883 8.678041 4.824158 4.312537 5.574047 0.000000 6.697443 6.707190 6.380368 4.944926 3.101456 2.089406 2.138840 5.016996 7.121689 6.301250 4.435585 4.871544 7.808473 8.995533 5.643624 4.429425 6.014345 4.872546 3.113943 5.657029 1.079277 7.977935 6.696099 6.543332 5.147614 4.739135 7.212078 8.285978 9.705389 8.810741 9.600893 4.153676 6.840014 4.960056 4.144706 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3050373 0.2393319 0.1789389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.382625 0.000000 3.033512 6.811880 0.000000 4.579772 6.658391 2.279828 0.000000 4.215655 6.533849 3.685560 3.032213 0.000000 5.500261 7.172443 4.505226 3.174487 1.360053 0.000000 5.473254 6.255919 5.703578 4.815277 2.191038 2.258765 0.000000 3.200643 6.094229 1.422366 1.418732 2.501106 3.245472 4.417428 0.000000 4.352882 7.541540 1.449769 2.310437 4.679932 5.189110 6.704690 2.334043 0.000000 5.199144 7.803669 2.292281 1.438589 4.166436 4.286868 6.122002 2.309907 1.522730 0.000000 3.451314 6.816539 2.375996 2.434208 1.452290 2.459932 3.603418 1.548198 3.465495 3.241232 0.000000 2.779595 4.562740 2.460992 2.399196 2.934364 3.760766 4.218231 1.532731 3.354609 3.512557 2.557291 0.000000 4.657989 7.042505 2.455769 3.105094 5.667111 6.184447 7.482259 3.181584 1.526505 2.573084 4.596926 3.586734 0.000000 6.150253 8.252042 3.813148 4.145423 6.965358 7.311708 8.799887 4.546503 2.542014 3.250873 5.904506 5.038485 1.529877 0.000000 1.766187 4.012744 3.041295 3.722556 3.663733 4.741189 4.672028 2.585735 4.153260 4.673366 3.265823 1.400370 4.226374 5.735402 0.000000 4.048071 4.016015 3.615499 2.695857 3.441695 3.855958 4.202071 2.529728 4.147454 3.960408 3.518798 1.398851 4.125427 5.384981 2.388118 0.000000 2.682160 2.719636 4.380306 4.828353 4.638744 5.620507 5.105586 3.867752 5.366811 5.859102 4.529364 2.442768 5.166261 6.598971 1.393059 2.776148 0.000000 4.543745 2.730363 4.802585 4.077479 4.457635 4.880416 4.666320 3.828883 5.363719 5.299990 4.713886 2.442294 5.086863 6.296966 2.780126 1.389852 2.421126 0.000000 4.220677 5.950622 4.586765 4.130668 1.346897 2.210688 1.324527 3.422483 5.726582 5.369031 2.519930 3.298612 6.544994 7.934215 3.629950 3.679972 4.284377 4.321293 0.000000 3.984143 1.761725 5.090129 4.948491 4.956794 5.661996 5.090258 4.332564 5.860352 6.099737 5.109511 2.801048 5.523260 6.833747 2.392559 2.388552 1.388151 1.388445 4.579877 0.000000 6.071619 6.974676 5.591368 4.273930 2.094721 1.321269 1.361983 4.258364 6.361272 5.503847 3.493552 4.383701 7.228295 8.401951 5.189885 4.242253 5.801875 4.953210 2.101172 5.682137 0.000000 4.835502 8.514522 2.045365 3.233097 5.351650 5.880213 7.471328 3.185355 1.092100 2.180760 4.019050 4.316413 2.168013 2.741203 4.971427 5.210105 6.226490 6.422448 6.440982 6.840554 7.112697 0.000000 6.086339 8.109985 3.249128 2.051276 4.979779 4.897053 6.772227 3.199573 2.209432 1.089306 4.225368 4.155816 2.729714 2.959778 5.379049 4.297093 6.435657 5.551132 6.155580 6.488202 6.045787 2.805929 0.000000 5.650353 8.662752 2.742097 2.088078 4.171859 4.190664 6.208199 2.804545 2.178905 1.094768 3.227169 4.220692 3.489876 4.037671 5.339119 4.766707 6.606584 6.145641 5.476791 6.928307 5.488650 2.395034 1.787557 0.000000 2.782840 6.852647 2.562008 3.357255 2.067587 3.303588 3.932888 2.171211 3.888813 4.028177 1.088032 2.883871 4.966009 6.347592 3.111240 4.062644 4.372093 5.098914 2.672483 5.206721 4.141022 4.301195 5.067331 4.010017 0.000000 4.310774 7.856435 2.645437 2.587993 2.078704 2.633556 4.228846 2.152961 3.434815 3.002300 1.089411 3.474097 4.791175 5.919436 4.276586 4.350880 5.578005 5.632255 3.309635 6.132361 3.843952 3.775813 3.998627 2.630013 1.773360 0.000000 4.626418 6.175173 2.756353 2.801288 5.372661 5.818103 6.973564 2.997230 2.149611 2.725214 4.531880 3.033765 1.095014 2.171136 3.790638 3.267728 4.564257 4.139022 6.146931 4.695065 6.738117 3.061742 2.751900 3.787604 5.000992 4.889583 0.000000 4.165923 6.871353 2.592949 3.852381 6.023759 6.736422 7.809098 3.542013 2.129586 3.464084 4.884303 3.738954 1.094442 2.163814 4.006432 4.466908 4.877120 5.271548 6.766043 5.430597 7.730740 2.529516 3.782613 4.290028 5.022665 5.191194 1.760112 0.000000 6.465014 9.118502 4.084088 4.767696 7.458100 7.858266 9.417579 5.054962 2.802195 3.674042 6.266778 5.722676 2.178725 1.095094 6.329309 6.247788 7.282907 7.215085 8.477248 7.667744 9.019849 2.554238 3.515145 4.233215 6.614463 6.158921 3.085083 2.521152 0.000000 6.788631 8.616855 4.204807 3.976331 6.957058 7.098315 8.750933 4.703368 2.828521 2.994162 6.011329 5.302698 2.186024 1.094319 6.210494 5.465510 7.091683 6.443869 8.006993 7.177518 8.196668 3.092295 2.368948 3.729832 6.614942 5.920928 2.539241 3.084474 1.769264 0.000000 6.594873 8.159885 4.614490 4.932394 7.728587 8.096784 9.443367 5.288383 3.489284 4.215795 6.730794 5.515810 2.172089 1.093412 6.091589 5.727301 6.763920 6.438904 8.599734 6.908193 9.109321 3.752403 3.847141 5.076223 7.137876 6.855322 2.511300 2.502526 1.767755 1.764748 0.000000 4.915483 4.865278 3.860639 2.283539 3.499306 3.537868 4.303206 2.694578 4.112169 3.555197 3.660849 2.139412 4.181178 5.251413 3.368903 1.080995 3.857126 2.135125 3.977343 3.366594 4.004665 5.182539 3.707267 4.334832 4.436005 4.287268 3.307435 4.763813 6.151374 5.114754 5.657402 0.000000 2.785589 2.862236 5.070513 5.806484 5.425105 6.500188 5.787913 4.737330 6.120771 6.762842 5.274719 3.419037 5.883050 7.305225 2.153038 3.857639 1.081499 3.402403 4.937825 2.153692 6.627151 6.886939 7.382985 7.478873 4.926149 6.323926 5.380518 5.425024 7.914554 7.899407 7.413164 4.938619 0.000000 5.625704 2.880298 5.710651 4.674660 5.147001 5.332521 5.084044 4.681693 6.118121 5.888826 5.553966 3.419255 5.761985 6.818986 3.862358 2.152145 3.403008 1.082264 4.992312 2.154512 5.261707 7.201483 5.975675 6.746358 6.040143 6.408479 4.733963 6.047776 7.806782 6.846729 6.884016 2.464556 4.298803 0.000000 3.557017 5.603763 4.625892 4.650198 2.132855 3.237220 2.154698 3.662065 5.916623 5.830337 2.841226 3.324833 6.648977 8.116286 3.219697 3.920123 3.774359 4.389491 1.079061 4.312396 3.159815 6.591010 6.682837 6.000467 2.587445 3.753720 6.293667 6.694344 8.620096 8.329347 8.728975 4.467393 4.237827 5.181999 0.000000 7.127768 7.583825 6.512569 4.963445 3.135719 2.101526 2.154745 5.165087 7.153215 6.146129 4.482135 5.287412 7.992104 9.070344 6.159597 4.948510 6.688406 5.569724 3.143197 6.409934 1.079478 7.911405 6.554519 6.096672 5.187475 4.710925 7.454875 8.575760 9.722239 8.759389 9.765738 4.553482 7.535289 5.692163 4.173494 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2869629 0.2292386 0.1687697 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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2042.3503436484 36 36 36 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 -0.0448086024 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 589 A 568 A 568 910 589 85 85 2038.7143694486 36 36 36 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 -0.0448336529 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 589 A 568 A 568 910 589 85 85 2046.9981902405 36 36 36 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 -0.0454192766 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 589 A 568 A 568 910 589 85 85 2041.1444639014 36 36 36 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 -0.0450050657 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 589 A 568 A 568 910 589 85 85 2041.7127665202 36 36 36 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 -0.0451169707 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 589 A 568 A 568 910 589 85 85 2040.2013174590 36 36 36 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 -0.0450025514 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 589 A 568 A 568 910 589 85 85 2039.7519179992 36 36 36 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 -0.0449736992 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 589 A 568 A 568 910 589 85 85 2040.3369648240 36 36 36 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 -0.0450076861 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 589 A 568 A 568 910 589 85 85 2039.6990439527 36 36 36 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 -0.0449720887 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 589 A 568 A 568 910 589 85 85 2039.3205408720 36 36 36 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 -0.0449378220 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 589 A 568 A 568 910 589 85 85 2038.6288462800 36 36 36 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 -0.0448775008 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 589 A 568 A 568 910 589 85 85 2037.9767525742 36 36 36 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 -0.0448280306 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 589 A 568 A 568 910 589 85 85 2037.1226360271 36 36 36 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 -0.0447553925 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 589 A 568 A 568 910 589 85 85 2036.6555364365 36 36 36 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 -0.0447087962 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 589 A 568 A 568 910 589 85 85 2036.5674834760 36 36 36 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 -0.0446899388 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 589 A 568 A 568 910 589 85 85 2036.5874135967 36 36 36 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 -0.0446881136 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 589 A 568 A 568 910 589 85 85 2036.6558814349 36 36 36 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 -0.0446938152 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= 568 RedAO= T EigKep= 2.59D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.62D-07 NBFU= 565 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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44558354448 -1777.64358223775 -0.197998693267 -1777.91039964386 -0.266817406108 -1777.92446437399 -0.014064730131 -1777.93650821939 -0.012043845404 -1777.93692266932 -0.000414449926 -1777.93697213990 -0.000049470578 -1777.93697543942 -0.000003299521 -1777.93697571650 -0.000000277081 -1777.93697574477 -0.000000028272 -1777.93697574660 -0.000000001831 -1777.93697574696 -0.000000000362 -1777.93697574694 0.000000000025 -1777.93697574702 -0.000000000081 -1777.93697574714 -0.000000000125 -1777.93697575 15 1.772897302830e+03 -8.330088470249e+03 2.707172799286e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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. -2.23528839e+00 -6.92746415e-01 8.81891079e-02 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 17 17 8 8 7 7 7 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 1 1 -0.004537305 0.000893783 -0.014961637 0.012994000 0.007686751 0.001197666 -0.005503121 0.001294088 -0.014674299 0.004207218 -0.007029874 0.012863078 -0.007709259 0.003850301 -0.009422781 -0.008445408 -0.004645934 0.015435819 0.014580075 -0.003254797 -0.001139907 0.010131713 -0.003220504 -0.003952703 -0.009137408 0.005167100 0.005263230 -0.011701521 0.001030908 0.005622281 -0.006617550 -0.002818212 -0.006340548 0.000581094 0.001137574 0.001565904 0.002687074 0.003460430 0.000144465 -0.002509342 0.002387906 0.002439801 0.003036916 0.000152567 0.004827079 -0.000801553 -0.001665751 0.004603338 0.002058835 0.002917230 -0.003538147 0.001196034 -0.000657454 0.004810768 0.000522738 0.006114655 -0.016086206 -0.006517109 -0.003776464 -0.000856897 0.010164592 -0.008801853 0.012683052 0.000593815 -0.000460500 -0.000680126 0.001269940 0.000522770 -0.000155387 0.000708700 -0.001474043 -0.001434365 0.000292795 0.001796373 0.000782294 -0.000425428 0.001700142 0.002009844 0.000924513 -0.001977414 -0.000095988 0.000131682 -0.000571966 -0.001768168 -0.001845669 -0.000113798 -0.001485748 0.000077402 -0.001534519 0.001379095 0.000741047 0.002194697 0.000389473 -0.001807681 -0.000923191 -0.000472472 0.000151624 0.000171477 -0.000415807 0.000984242 0.000398504 0.000572402 -0.000535269 0.000216198 0.000489201 0.000057568 -0.000167180 0.000402399 0.016086206 0.005352929 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.94238941289 -1777.94239295580 -0.000003542909 -1777.94239294122 0.000000014577 -1777.94239300497 -0.000000063746 -1777.94239300793 -0.000000002959 -1777.94239300867 -0.000000000743 -1777.94239300881 -0.000000000143 -1777.94239300869 0.000000000125 -1777.94239301 8 1.772214744056e+03 -8.258447456435e+03 2.671683461360e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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) PT188700S Sat Jul 24 10:43:11 2021 -2.05061600e+00 -1.02532113e+00 5.31851487e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.942393 8.538E-9 1.256E-5 3.092133,-8.3692385,5.2771055,2.8863023,-2.4307556,3.3335493 C01 [X(C14H15Cl2N3O2)] -2.0885433 0.9181693 0.2325731 -0.000004611 0.000010129 0.000002154 -0.000010581 0.000003441 0.000009048 0.000011310 -0.000006957 0.000000529 0.000001466 -0.000003676 0.000020161 -0.000010195 0.000011196 0.000015944 -0.000036867 0.000019393 -0.000017748 0.000024477 -0.000003473 -0.000004147 -0.000022734 0.000009439 -0.000022045 -0.000015745 0.000005055 -0.000006943 0.000006934 -0.000020482 0.000007553 -0.000013645 -0.000012367 -0.000019339 0.000021546 0.000008444 0.000018599 0.000000928 0.000004600 0.000011222 -0.000005242 -0.000006400 0.000012944 -0.000007170 0.000004497 -0.000014987 -0.000004289 -0.000001756 0.000001429 -0.000005887 0.000000582 0.000021896 -0.000014029 -0.000007204 0.000008049 0.000021563 0.000021004 -0.000046299 0.000018592 0.000020852 -0.000002864 0.000034888 -0.000024778 0.000000271 0.000003041 -0.000006218 -0.000000264 0.000003011 -0.000011992 -0.000003596 0.000001512 -0.000008888 -0.000008651 0.000010455 0.000013399 -0.000002068 0.000002456 0.000005171 -0.000002734 0.000000068 -0.000009081 0.000006071 -0.000002558 -0.000001706 0.000007560 -0.000006100 -0.000009562 0.000007057 -0.000000714 -0.000012810 0.000005816 -0.000004555 -0.000008654 0.000009760 -0.000003110 -0.000006186 -0.000001577 -0.000003046 0.000012297 0.000003380 0.000001365 -0.000000614 0.000004990 0.000001868 0.000012215 -0.000004220 0.000005598 0.000001090 -0.000016950 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization etaconazole_RR CONF38 octanol EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RR CONF38 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 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 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 1.0078250 1.0078250 3 3 0 0 2 2 2 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 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF38/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7662 1.7617 1.4224 1.4498 1.4187 1.4386 1.3601 1.4523 1.3469 1.3213 1.3245 1.362 1.5482 1.5327 1.5227 1.5265 1.0921 1.0893 1.0948 1.088 1.0894 1.4004 1.3989 1.5299 1.095 1.0944 1.0951 1.0943 1.0934 1.3931 1.3899 1.081 1.3882 1.0815 1.3884 1.0823 1.0791 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.7077 107.8811 121.9828 109.505 128.339 102.7366 102.9012 106.7285 106.1536 112.7208 110.1829 108.696 112.2045 100.8884 111.1743 106.3047 115.0969 111.9704 110.6785 102.5216 107.6756 110.2849 114.511 111.6563 109.8597 112.8949 108.1025 108.9015 109.6595 108.1629 109.0607 123.6022 119.2226 117.109 112.549 109.0572 107.5424 110.5163 109.9715 107.009 111.1154 111.748 110.6876 107.8214 107.7525 107.5411 122.3336 115.7 121.9643 122.2748 118.6872 119.0379 118.6911 120.4121 120.8966 118.5698 120.5416 120.8886 110.2021 122.705 127.0928 118.9269 119.6944 121.3782 114.6531 121.8523 123.4931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 10.9168 128.4414 -108.34 -28.9006 93.6273 -145.8509 13.449 -101.3853 135.2848 -30.9086 -152.0269 88.1112 -176.0047 -0.4167 80.69 -157.8252 -39.46 -94.0054 27.4794 145.8446 0.4665 -179.4824 175.6945 -4.2544 0.2439 -179.329 -0.2936 179.6525 0.0235 179.5884 173.5093 52.9093 -65.9181 -71.2929 168.1072 49.2798 49.9667 -70.6333 170.5393 -49.3115 133.7384 -167.4197 15.6302 70.4705 -106.4796 35.7029 152.0044 -82.3503 -84.0506 32.2509 157.8962 148.4015 -95.297 30.3483 170.0911 -66.8896 48.818 -76.0104 47.0089 162.7165 52.186 175.2053 -69.0871 1.076 -178.3699 178.0857 -1.3601 178.1217 -1.8809 0.9753 -179.0272 -59.1345 61.3479 -178.8179 178.6667 -60.8509 58.9833 60.7422 -178.7754 -58.9412 -178.6343 1.176 0.8461 -179.3436 -0.0867 -179.9917 179.9158 0.0108 179.8698 0.1063 0.0605 -179.703 179.7624 -0.4759 -0.333 179.4288 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00187 0.00227 0.00270 0.00462 0.00588 0.00682 0.00864 0.01105 0.01315 0.01703 0.01787 0.02086 0.02363 0.02465 0.02521 0.02698 0.02998 0.03425 0.03633 0.03805 0.03946 0.03981 0.04242 0.04355 0.04522 0.04558 0.05186 0.05765 0.05780 0.05965 0.06175 0.06640 0.07012 0.07304 0.08198 0.08798 0.09177 0.09603 0.10456 0.10887 0.10942 0.11342 0.11704 0.11803 0.12050 0.12101 0.12308 0.13683 0.14602 0.14828 0.15446 0.15610 0.16072 0.18304 0.18849 0.19365 0.19608 0.20645 0.21065 0.21498 0.23099 0.23442 0.23973 0.24429 0.25177 0.25341 0.25866 0.26267 0.27302 0.28232 0.28545 0.29950 0.30619 0.31740 0.32677 0.32937 0.33105 0.33190 0.33482 0.33564 0.34039 0.34176 0.34536 0.34759 0.35013 0.35874 0.36146 0.36390 0.36511 0.36877 0.37215 0.38295 0.38836 0.40481 0.42758 0.44527 0.45383 0.46464 0.49708 0.50409 0.54395 0.55482 Angle between quadratic step and forces= 73.18 degrees. 1 2 0.00023889 0.00000003 0.00000002 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 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 A65 A66 A67 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.33761 3.32918 2.68788 2.73967 2.68102 2.71854 2.57013 2.74443 2.54527 2.49684 2.50299 2.57378 2.92567 2.89644 2.87754 2.88468 2.06377 2.05849 2.06881 2.05608 2.05869 2.64632 2.64345 2.89105 2.06928 2.06820 2.06943 2.06796 2.06625 2.63250 2.62644 2.04279 2.62322 2.04374 2.62378 2.04518 2.03913 2.03992 1.89731 1.88288 2.12900 1.91122 2.23994 1.79309 1.79597 1.86276 1.85273 1.96735 1.92305 1.89710 1.95834 1.76083 1.94036 1.85537 2.00882 1.95425 1.93170 1.78934 1.87929 1.92483 1.99859 1.94877 1.91741 1.97039 1.88675 1.90069 1.91392 1.88780 1.90347 2.15727 2.08083 2.04394 1.96435 1.90341 1.87697 1.92887 1.91936 1.86766 1.93933 1.95037 1.93186 1.88184 1.88064 1.87695 2.13512 2.01935 2.12868 2.13410 2.07148 2.07760 2.07155 2.10159 2.11004 2.06943 2.10385 2.10990 1.92339 2.14161 2.21819 2.07567 2.08906 2.11845 2.00107 2.12672 2.15536 0.19053 2.24173 -1.89089 -0.50441 1.63410 -2.54558 0.23473 -1.76951 2.36116 -0.53946 -2.65337 1.53783 -3.07186 -0.00727 1.40831 -2.75457 -0.68871 -1.64070 0.47961 2.54547 0.00814 -3.13256 3.06645 -0.07425 0.00426 -3.12988 -0.00512 3.13553 0.00041 3.13441 3.02831 0.92344 -1.15049 -1.24430 2.93402 0.86009 0.87208 -1.23278 2.97647 -0.86065 2.33418 -2.92203 0.27280 1.22994 -1.85842 0.62313 2.65298 -1.43728 -1.46696 0.56288 2.75581 2.59009 -1.66325 0.52968 2.96865 -1.16744 0.85203 -1.32663 0.82046 2.83994 0.91082 3.05791 -1.20580 0.01878 -3.11314 3.10818 -0.02374 3.10881 -0.03283 0.01702 -3.12461 -1.03209 1.07072 -3.12096 3.11832 -1.06205 1.02945 1.06015 -3.12022 -1.02872 -3.11776 0.02053 0.01477 -3.13014 -0.00151 -3.14145 3.14012 0.00019 3.13932 0.00186 0.00106 -3.13641 3.13745 -0.00831 -0.00581 3.13162 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00003 0.00004 0.00003 0.00001 -0.00000 0.00000 0.00001 0.00001 -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 0.00001 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 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00008 0.00003 0.00008 -0.00002 -0.00004 0.00002 0.00007 0.00009 0.00005 0.00001 0.00000 0.00004 0.00005 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00002 -0.00006 -0.00002 0.00003 0.00002 0.00000 0.00002 0.00002 0.00001 0.00005 0.00000 -0.00003 -0.00005 -0.00007 -0.00005 -0.00002 0.00002 0.00003 0.00007 -0.00002 -0.00001 0.00001 0.00002 -0.00005 0.00004 -0.00005 -0.00003 0.00003 -0.00006 -0.00000 0.00011 -0.00006 0.00001 0.00005 0.00003 -0.00004 -0.00003 0.00002 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00003 -0.00005 -0.00002 -0.00002 0.00004 0.00005 -0.00004 -0.00001 0.00001 0.00002 -0.00003 -0.00004 0.00000 0.00003 0.00002 0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00017 0.00019 0.00017 -0.00021 -0.00025 -0.00020 -0.00004 -0.00007 0.00001 -0.00009 -0.00009 -0.00014 -0.00032 0.00002 0.00025 0.00013 0.00027 -0.00016 -0.00028 -0.00014 -0.00004 0.00004 0.00032 0.00040 0.00001 -0.00004 0.00004 -0.00004 -0.00003 0.00001 -0.00001 0.00009 -0.00001 0.00002 0.00013 0.00003 -0.00005 0.00006 -0.00004 -0.00005 -0.00003 -0.00009 -0.00006 -0.00004 -0.00001 0.00019 0.00018 0.00020 0.00028 0.00027 0.00029 0.00014 0.00013 0.00015 0.00012 0.00013 0.00010 0.00001 0.00003 -0.00001 0.00013 0.00015 0.00011 0.00010 0.00005 0.00007 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00033 0.00033 0.00034 0.00034 0.00034 0.00035 0.00033 0.00032 0.00033 -0.00008 -0.00006 -0.00003 -0.00002 -0.00002 -0.00000 -0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00005 -0.00008 0.00003 0.00008 -0.00002 -0.00004 0.00002 0.00007 0.00009 0.00005 0.00001 0.00000 0.00004 0.00005 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00002 -0.00006 -0.00002 0.00003 0.00002 0.00000 0.00002 0.00002 0.00001 0.00005 0.00000 -0.00003 -0.00005 -0.00007 -0.00005 -0.00002 0.00002 0.00003 0.00007 -0.00002 -0.00001 0.00001 0.00002 -0.00005 0.00004 -0.00005 -0.00003 0.00003 -0.00006 -0.00000 0.00011 -0.00006 0.00001 0.00005 0.00003 -0.00004 -0.00003 0.00002 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00003 -0.00005 -0.00002 -0.00002 0.00004 0.00005 -0.00004 -0.00001 0.00001 0.00002 -0.00003 -0.00004 0.00000 0.00003 0.00002 0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00017 0.00019 0.00017 -0.00021 -0.00025 -0.00020 -0.00004 -0.00007 0.00001 -0.00009 -0.00009 -0.00014 -0.00032 0.00002 0.00025 0.00013 0.00027 -0.00016 -0.00028 -0.00014 -0.00004 0.00004 0.00032 0.00040 0.00001 -0.00004 0.00004 -0.00004 -0.00003 0.00001 -0.00001 0.00009 -0.00001 0.00002 0.00013 0.00003 -0.00005 0.00006 -0.00004 -0.00005 -0.00003 -0.00009 -0.00006 -0.00004 -0.00001 0.00019 0.00018 0.00020 0.00028 0.00027 0.00029 0.00014 0.00013 0.00015 0.00012 0.00013 0.00010 0.00001 0.00003 -0.00001 0.00013 0.00015 0.00011 0.00010 0.00005 0.00007 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00033 0.00033 0.00034 0.00034 0.00034 0.00035 0.00033 0.00032 0.00033 -0.00008 -0.00006 -0.00003 -0.00002 -0.00002 -0.00000 -0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 3.33760 3.32912 2.68780 2.73970 2.68110 2.71852 2.57008 2.74445 2.54533 2.49692 2.50304 2.57379 2.92567 2.89649 2.87760 2.88470 2.06376 2.05848 2.06882 2.05607 2.05868 2.64632 2.64342 2.89105 2.06928 2.06820 2.06944 2.06796 2.06625 2.63250 2.62643 2.04279 2.62323 2.04375 2.62382 2.04519 2.03912 2.03991 1.89729 1.88282 2.12898 1.91125 2.23995 1.79309 1.79598 1.86279 1.85274 1.96739 1.92306 1.89707 1.95829 1.76077 1.94031 1.85535 2.00884 1.95428 1.93178 1.78932 1.87929 1.92485 1.99861 1.94873 1.91745 1.97034 1.88672 1.90072 1.91386 1.88779 1.90358 2.15721 2.08083 2.04398 1.96438 1.90337 1.87694 1.92889 1.91938 1.86766 1.93933 1.95035 1.93185 1.88185 1.88064 1.87698 2.13514 2.01938 2.12863 2.13408 2.07146 2.07764 2.07160 2.10155 2.11003 2.06945 2.10387 2.10987 1.92335 2.14161 2.21822 2.07569 2.08908 2.11841 2.00106 2.12673 2.15537 0.19071 2.24192 -1.89072 -0.50462 1.63385 -2.54578 0.23469 -1.76958 2.36117 -0.53954 -2.65346 1.53769 -3.07218 -0.00725 1.40856 -2.75444 -0.68844 -1.64086 0.47933 2.54533 0.00810 -3.13252 3.06677 -0.07385 0.00426 -3.12992 -0.00508 3.13549 0.00038 3.13442 3.02830 0.92353 -1.15050 -1.24427 2.93415 0.86012 0.87204 -1.23272 2.97643 -0.86070 2.33415 -2.92211 0.27274 1.22990 -1.85843 0.62332 2.65315 -1.43708 -1.46668 0.56315 2.75610 2.59023 -1.66312 0.52983 2.96877 -1.16731 0.85213 -1.32662 0.82049 2.83993 0.91095 3.05806 -1.20569 0.01887 -3.11309 3.10825 -0.02372 3.10878 -0.03285 0.01702 -3.12461 -1.03176 1.07105 -3.12062 3.11867 -1.06171 1.02981 1.06048 -3.11990 -1.02838 -3.11783 0.02047 0.01473 -3.13015 -0.00153 -3.14145 3.14010 0.00018 3.13935 0.00187 0.00107 -3.13641 3.13744 -0.00830 -0.00583 3.13162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.001256 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.886695e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7662 1.7617 1.4224 1.4498 1.4187 1.4386 1.3601 1.4523 1.3469 1.3213 1.3245 1.362 1.5482 1.5327 1.5227 1.5265 1.0921 1.0893 1.0948 1.088 1.0894 1.4004 1.3989 1.5299 1.095 1.0944 1.0951 1.0943 1.0934 1.3931 1.3899 1.081 1.3882 1.0815 1.3884 1.0823 1.0791 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.7077 107.8811 121.9828 109.505 128.339 102.7366 102.9012 106.7285 106.1536 112.7208 110.1829 108.696 112.2045 100.8884 111.1743 106.3047 115.0969 111.9704 110.6785 102.5216 107.6756 110.2849 114.511 111.6563 109.8597 112.8949 108.1025 108.9015 109.6595 108.1629 109.0607 123.6022 119.2226 117.109 112.549 109.0572 107.5424 110.5163 109.9715 107.009 111.1154 111.748 110.6876 107.8214 107.7525 107.5411 122.3336 115.7 121.9643 122.2748 118.6872 119.0379 118.6911 120.4121 120.8966 118.5698 120.5416 120.8886 110.2021 122.705 127.0928 118.9269 119.6944 121.3782 114.6531 121.8523 123.4931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 10.9168 128.4414 -108.34 -28.9006 93.6273 -145.8509 13.449 -101.3853 135.2848 -30.9086 -152.0269 88.1112 -176.0047 -0.4167 80.69 -157.8252 -39.46 -94.0054 27.4794 145.8446 0.4665 -179.4824 175.6945 -4.2544 0.2439 -179.329 -0.2936 179.6525 0.0235 179.5884 173.5093 52.9093 -65.9181 -71.2929 168.1072 49.2798 49.9667 -70.6333 170.5393 -49.3115 133.7384 -167.4197 15.6302 70.4705 -106.4796 35.7029 152.0044 -82.3503 -84.0506 32.2509 157.8962 148.4015 -95.297 30.3483 170.0911 -66.8896 48.818 -76.0104 47.0089 162.7165 52.186 175.2053 -69.0871 1.076 -178.3699 178.0857 -1.3601 178.1217 -1.8809 0.9753 -179.0272 -59.1345 61.3479 -178.8179 178.6667 -60.8509 58.9833 60.7422 -178.7754 -58.9412 -178.6343 1.176 0.8461 -179.3436 -0.0867 -179.9917 179.9158 0.0108 179.8698 0.1063 0.0605 -179.703 179.7624 -0.4759 -0.333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2036.6558814349 36 36 36 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 -0.0446938152 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.382625 0.000000 3.033512 6.811880 0.000000 4.579772 6.658391 2.279828 0.000000 4.215655 6.533849 3.685560 3.032213 0.000000 5.500261 7.172443 4.505226 3.174487 1.360053 0.000000 5.473254 6.255919 5.703578 4.815277 2.191038 2.258765 0.000000 3.200643 6.094229 1.422366 1.418732 2.501106 3.245472 4.417428 0.000000 4.352882 7.541540 1.449769 2.310437 4.679932 5.189110 6.704690 2.334043 0.000000 5.199144 7.803669 2.292281 1.438589 4.166436 4.286868 6.122002 2.309907 1.522730 0.000000 3.451314 6.816539 2.375996 2.434208 1.452290 2.459932 3.603418 1.548198 3.465495 3.241232 0.000000 2.779595 4.562740 2.460992 2.399196 2.934364 3.760766 4.218231 1.532731 3.354609 3.512557 2.557291 0.000000 4.657989 7.042505 2.455769 3.105094 5.667111 6.184447 7.482259 3.181584 1.526505 2.573084 4.596926 3.586734 0.000000 6.150253 8.252042 3.813148 4.145423 6.965358 7.311708 8.799887 4.546503 2.542014 3.250873 5.904506 5.038485 1.529877 0.000000 1.766187 4.012744 3.041295 3.722556 3.663733 4.741189 4.672028 2.585735 4.153260 4.673366 3.265823 1.400370 4.226374 5.735402 0.000000 4.048071 4.016015 3.615499 2.695857 3.441695 3.855958 4.202071 2.529728 4.147454 3.960408 3.518798 1.398851 4.125427 5.384981 2.388118 0.000000 2.682160 2.719636 4.380306 4.828353 4.638744 5.620507 5.105586 3.867752 5.366811 5.859102 4.529364 2.442768 5.166261 6.598971 1.393059 2.776148 0.000000 4.543745 2.730363 4.802585 4.077479 4.457635 4.880416 4.666320 3.828883 5.363719 5.299990 4.713886 2.442294 5.086863 6.296966 2.780126 1.389852 2.421126 0.000000 4.220677 5.950622 4.586765 4.130668 1.346897 2.210688 1.324527 3.422483 5.726582 5.369031 2.519930 3.298612 6.544994 7.934215 3.629950 3.679972 4.284377 4.321293 0.000000 3.984143 1.761725 5.090129 4.948491 4.956794 5.661996 5.090258 4.332564 5.860352 6.099737 5.109511 2.801048 5.523260 6.833747 2.392559 2.388552 1.388151 1.388445 4.579877 0.000000 6.071619 6.974676 5.591368 4.273930 2.094721 1.321269 1.361983 4.258364 6.361272 5.503847 3.493552 4.383701 7.228295 8.401951 5.189885 4.242253 5.801875 4.953210 2.101172 5.682137 0.000000 4.835502 8.514522 2.045365 3.233097 5.351650 5.880213 7.471328 3.185355 1.092100 2.180760 4.019050 4.316413 2.168013 2.741203 4.971427 5.210105 6.226490 6.422448 6.440982 6.840554 7.112697 0.000000 6.086339 8.109985 3.249128 2.051276 4.979779 4.897053 6.772227 3.199573 2.209432 1.089306 4.225368 4.155816 2.729714 2.959778 5.379049 4.297093 6.435657 5.551132 6.155580 6.488202 6.045787 2.805929 0.000000 5.650353 8.662752 2.742097 2.088078 4.171859 4.190664 6.208199 2.804545 2.178905 1.094768 3.227169 4.220692 3.489876 4.037671 5.339119 4.766707 6.606584 6.145641 5.476791 6.928307 5.488650 2.395034 1.787557 0.000000 2.782840 6.852647 2.562008 3.357255 2.067587 3.303588 3.932888 2.171211 3.888813 4.028177 1.088032 2.883871 4.966009 6.347592 3.111240 4.062644 4.372093 5.098914 2.672483 5.206721 4.141022 4.301195 5.067331 4.010017 0.000000 4.310774 7.856435 2.645437 2.587993 2.078704 2.633556 4.228846 2.152961 3.434815 3.002300 1.089411 3.474097 4.791175 5.919436 4.276586 4.350880 5.578005 5.632255 3.309635 6.132361 3.843952 3.775813 3.998627 2.630013 1.773360 0.000000 4.626418 6.175173 2.756353 2.801288 5.372661 5.818103 6.973564 2.997230 2.149611 2.725214 4.531880 3.033765 1.095014 2.171136 3.790638 3.267728 4.564257 4.139022 6.146931 4.695065 6.738117 3.061742 2.751900 3.787604 5.000992 4.889583 0.000000 4.165923 6.871353 2.592949 3.852381 6.023759 6.736422 7.809098 3.542013 2.129586 3.464084 4.884303 3.738954 1.094442 2.163814 4.006432 4.466908 4.877120 5.271548 6.766043 5.430597 7.730740 2.529516 3.782613 4.290028 5.022665 5.191194 1.760112 0.000000 6.465014 9.118502 4.084088 4.767696 7.458100 7.858266 9.417579 5.054962 2.802195 3.674042 6.266778 5.722676 2.178725 1.095094 6.329309 6.247788 7.282907 7.215085 8.477248 7.667744 9.019849 2.554238 3.515145 4.233215 6.614463 6.158921 3.085083 2.521152 0.000000 6.788631 8.616855 4.204807 3.976331 6.957058 7.098315 8.750933 4.703368 2.828521 2.994162 6.011329 5.302698 2.186024 1.094319 6.210494 5.465510 7.091683 6.443869 8.006993 7.177518 8.196668 3.092295 2.368948 3.729832 6.614942 5.920928 2.539241 3.084474 1.769264 0.000000 6.594873 8.159885 4.614490 4.932394 7.728587 8.096784 9.443367 5.288383 3.489284 4.215795 6.730794 5.515810 2.172089 1.093412 6.091589 5.727301 6.763920 6.438904 8.599734 6.908193 9.109321 3.752403 3.847141 5.076223 7.137876 6.855322 2.511300 2.502526 1.767755 1.764748 0.000000 4.915483 4.865278 3.860639 2.283539 3.499306 3.537868 4.303206 2.694578 4.112169 3.555197 3.660849 2.139412 4.181178 5.251413 3.368903 1.080995 3.857126 2.135125 3.977343 3.366594 4.004665 5.182539 3.707267 4.334832 4.436005 4.287268 3.307435 4.763813 6.151374 5.114754 5.657402 0.000000 2.785589 2.862236 5.070513 5.806484 5.425105 6.500188 5.787913 4.737330 6.120771 6.762842 5.274719 3.419037 5.883050 7.305225 2.153038 3.857639 1.081499 3.402403 4.937825 2.153692 6.627151 6.886939 7.382985 7.478873 4.926149 6.323926 5.380518 5.425024 7.914554 7.899407 7.413164 4.938619 0.000000 5.625704 2.880298 5.710651 4.674660 5.147001 5.332521 5.084044 4.681693 6.118121 5.888826 5.553966 3.419255 5.761985 6.818986 3.862358 2.152145 3.403008 1.082264 4.992312 2.154512 5.261707 7.201483 5.975675 6.746358 6.040143 6.408479 4.733963 6.047776 7.806782 6.846729 6.884016 2.464556 4.298803 0.000000 3.557017 5.603763 4.625892 4.650198 2.132855 3.237220 2.154698 3.662065 5.916623 5.830337 2.841226 3.324833 6.648977 8.116286 3.219697 3.920123 3.774359 4.389491 1.079061 4.312396 3.159815 6.591010 6.682837 6.000467 2.587445 3.753720 6.293667 6.694344 8.620096 8.329347 8.728975 4.467393 4.237827 5.181999 0.000000 7.127768 7.583825 6.512569 4.963445 3.135719 2.101526 2.154745 5.165087 7.153215 6.146129 4.482135 5.287412 7.992104 9.070344 6.159597 4.948510 6.688406 5.569724 3.143197 6.409934 1.079478 7.911405 6.554519 6.096672 5.187475 4.710925 7.454875 8.575760 9.722239 8.759389 9.765738 4.553482 7.535289 5.692163 4.173494 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2869629 0.2292386 0.1687697 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= 568 RedAO= T EigKep= 2.59D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.62D-07 NBFU= 565 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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94239300871 -1777.94239300879 -0.000000000083 -1777.94239301 2 1.772214744735e+03 -8.258447459662e+03 2.671683463908e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 820000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.21D+02 5.33D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 5.26D+01 1.05D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 4.15D-01 4.66D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.41D-03 4.02D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 6.64D-06 1.93D-04. 98 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.32D-08 9.50D-06. 45 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.17D-11 4.54D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 2.98D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 686 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.077 -22.623 243.128 -11.099 -17.196 280.217 347.396 -29.870 259.827 -13.926 -25.079 335.666 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT109872.800S Sat Jul 24 12:37:51 2021 -2.05061614e+00 -1.02532102e+00 5.31855392e-02 3.16077176e+02 -2.26228181e+01 2.43128364e+02 -1.10992370e+01 -1.71958960e+01 2.80217022e+02 -12.7201 -7.9850 -0.0015 -0.0014 -0.0006 14.1782 21.4273 29.9096 39.6981 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1874 29.2187 39.3788 61.9032 74.9800 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5.3580 8.5182 6.3100 1.2624 8.0956 3.5855 6.7089 7.0282 5.7230 9.7445 2.2418 2.3326 3.3874 4.6146 6.8200 5.4446 5.0623 3.8681 3.8482 6.2047 3.7259 3.4871 4.1149 3.1984 5.8864 5.0420 2.2867 1.4464 1.6949 1.5540 2.4600 1.4418 1.4199 7.1902 2.7040 1.9744 1.5163 3.4205 4.2785 3.0179 4.6008 3.4864 2.1274 4.4681 1.8396 2.4315 2.9640 2.2662 1.6601 1.9253 1.7369 1.6671 1.3192 3.0287 1.3801 2.0971 1.5402 5.7917 1.3808 2.4066 1.4987 1.3661 1.5450 2.4439 1.7846 1.9955 1.2341 1.4477 2.2152 1.0552 1.0431 2.3772 1.0934 1.0951 3.7075 7.6467 6.4325 1.0362 1.0603 1.0679 1.1003 1.0933 1.0993 1.1013 1.0601 1.1000 1.1076 1.0911 1.0934 1.0936 1.0961 1.1003 0.0014 0.0038 0.0060 0.0120 0.0171 0.0355 0.0139 0.0401 0.0898 0.1081 0.0962 0.1954 0.1597 0.0441 0.3530 0.1639 0.3600 0.4419 0.3987 0.9221 0.2196 0.2434 0.4175 0.6052 1.0143 0.8550 0.9485 0.8883 1.0047 1.6911 1.0505 1.0995 1.3382 1.0716 2.0769 1.9267 0.8745 0.5980 0.7474 0.7052 1.1259 0.6672 0.6770 3.7808 1.4734 1.0892 0.8654 2.0145 2.6187 1.8776 2.9183 2.2474 1.4402 3.1163 1.3475 1.7926 2.2734 1.7456 1.3289 1.5578 1.4537 1.4856 1.2062 2.8198 1.3361 2.0426 1.5124 5.8377 1.4317 2.5347 1.6212 1.5189 1.7386 2.7756 2.0765 2.3323 1.4568 1.8344 2.8427 1.3574 1.3654 3.1334 1.4424 1.4759 5.1304 11.4254 9.9508 5.5661 5.7389 5.8011 6.0707 6.1054 6.1747 6.1901 6.0016 6.3406 6.5199 6.5966 6.6547 6.6844 6.8111 6.8849 1.3688 0.4649 1.4142 0.1396 4.7872 0.4822 0.1331 0.8265 0.5871 0.3145 2.0824 0.5231 1.3815 0.5163 2.0256 4.9351 0.7483 2.2627 4.1247 9.3333 1.2933 5.2361 6.1939 17.7246 26.7013 16.6524 1.3916 21.6358 44.8677 12.6683 25.0731 3.5772 9.1993 6.8975 80.9247 77.1237 25.4636 48.4468 11.3809 19.0349 23.9593 25.8660 9.7707 17.4601 40.9302 51.6832 3.9878 55.6248 43.1096 36.6477 150.5814 53.4497 20.3755 48.9844 18.9197 80.2708 104.8069 250.1372 4.9159 37.0907 26.0732 38.1383 32.6609 141.2403 5.7645 38.4949 21.2231 6.4880 5.5789 16.0735 4.4763 6.3585 23.2536 19.2752 15.9133 32.8073 5.1902 29.3742 18.4979 1.5672 7.4198 82.0173 26.5188 8.4573 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1.425 0.889 23 0.815 1.345 0.774 24 0.829 1.313 0.733 25 0.858 1.245 0.652 26 0.871 1.214 0.619 27 0.920 1.109 0.516 0.539812e+23 22.732242 52.342922 0.281900e+08 7.450095 17.154477 0.100000e+01 0.000000 0.000000 0.232479e+09 8.366383 19.264310 0.823690e+07 6.915764 15.924135 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.942393 3.502E-9 1.256E-5 0.278139 0.2970143 -1777.6453787 -1777.6444345 -1777.7136754 3.092133,-8.3692384,5.2771053,2.8862998,-2.4307557,3.3335482 C01[X(C14H15Cl2N3O2)] -2.0885435 0.9181692 0.2325727 -0.2418058 -0.0444314 -0.3288388 -0.0284358 -0.1255232 -0.0078216 -0.4010428 -0.0183708 -0.8790593 -0.8846288 -0.4655426 -0.0767926 -0.4608646 -0.357805 -0.0260802 -0.0520176 -0.0152038 -0.1410442 -1.5379408 0.4017695 0.1983209 0.4906434 -0.9648886 -0.0303918 0.2609621 -0.1443381 -0.7973334 -1.441914 0.0094931 0.3465837 0.062695 -0.6937651 0.0980438 0.4115437 0.0283749 -0.9035667 -0.5952599 0.299196 -0.1330203 0.3242009 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0.0420694 0.0538204 -0.0791481 -0.0101172 0.0961141 0.0261121 0.0101045 -0.4521626 -0.1424599 -0.2278243 -0.1752848 -0.1758718 -0.0938019 -0.186764 -0.0680845 -0.2942545 -0.3028841 -0.1478154 0.1010342 -0.1366277 -0.2217684 0.0405324 0.0439123 0.0069634 -0.062002 0.7552358 -0.4197105 0.0584318 -0.2524756 0.2693711 -0.0565872 0.0942308 -0.052048 0.1453834 1.2201649 0.725812 0.0996111 0.7071269 0.4180566 -0.0221488 0.1449782 0.0026287 0.259035 0.3997701 0.0756104 -0.1672757 0.014876 0.1472815 -0.2371887 -0.1935255 -0.2388442 0.4202919 -0.1658799 0.0066122 -0.0603688 0.0242383 0.0333968 -0.0356645 -0.0815415 -0.0180866 0.0298504 0.0300558 -0.0010099 0.0209686 0.0059677 0.0956655 -0.0779403 0.0940495 -0.0457936 -0.0803793 -0.1075326 -0.0664096 0.0205768 -0.1221101 -0.1565259 -0.0227969 -0.0559367 -0.0469655 0.0594815 0.0469962 0.0675737 0.0592688 0.102699 0.1050556 0.0329584 0.0105669 0.0262472 -0.0091841 -0.0412593 0.0260917 -0.0143947 -0.1014575 -0.0371165 0.0091629 -0.0000412 0.0247657 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316.1595035|23.7702255|245.6136931|7.0012753|-19.9869793|277.6493649 -0.000004610 0.000010127 0.000002156 -0.000010573 0.000003447 0.000009052 0.000011314 -0.000006962 0.000000538 0.000001464 -0.000003678 0.000020157 -0.000010205 0.000011199 0.000015934 -0.000036878 0.000019397 -0.000017736 0.000024474 -0.000003480 -0.000004143 -0.000022710 0.000009437 -0.000022075 -0.000015745 0.000005063 -0.000006939 0.000006927 -0.000020476 0.000007553 -0.000013648 -0.000012348 -0.000019336 0.000021537 0.000008438 0.000018584 0.000000929 0.000004595 0.000011219 -0.000005240 -0.000006406 0.000012940 -0.000007191 0.000004486 -0.000014966 -0.000004302 -0.000001758 0.000001427 -0.000005882 0.000000583 0.000021905 -0.000014042 -0.000007214 0.000008058 0.000021572 0.000020999 -0.000046296 0.000018612 0.000020869 -0.000002883 0.000034906 -0.000024779 0.000000263 0.000003045 -0.000006219 -0.000000264 0.000003011 -0.000011992 -0.000003598 0.000001515 -0.000008889 -0.000008650 0.000010455 0.000013398 -0.000002065 0.000002453 0.000005168 -0.000002733 0.000000065 -0.000009081 0.000006069 -0.000002559 -0.000001707 0.000007564 -0.000006100 -0.000009561 0.000007057 -0.000000715 -0.000012809 0.000005817 -0.000004555 -0.000008650 0.000009761 -0.000003109 -0.000006187 -0.000001576 -0.000003045 0.000012297 0.000003384 0.000001368 -0.000000612 0.000004994 0.000001867 0.000012215 -0.000004223 0.000005596 0.000001090 -0.000016948 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF38 #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 etaconazole_RR CONF38 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 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 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 1.0078250 1.0078250 3 3 0 0 2 2 2 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 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 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 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 589 A 568 A 568 910 589 85 85 2036.6558814349 36 36 36 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 -0.0446938152 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382625 0.000000 3.033512 6.811880 0.000000 4.579772 6.658391 2.279828 0.000000 4.215655 6.533849 3.685560 3.032213 0.000000 5.500261 7.172443 4.505226 3.174487 1.360053 0.000000 5.473254 6.255919 5.703578 4.815277 2.191038 2.258765 0.000000 3.200643 6.094229 1.422366 1.418732 2.501106 3.245472 4.417428 0.000000 4.352882 7.541540 1.449769 2.310437 4.679932 5.189110 6.704690 2.334043 0.000000 5.199144 7.803669 2.292281 1.438589 4.166436 4.286868 6.122002 2.309907 1.522730 0.000000 3.451314 6.816539 2.375996 2.434208 1.452290 2.459932 3.603418 1.548198 3.465495 3.241232 0.000000 2.779595 4.562740 2.460992 2.399196 2.934364 3.760766 4.218231 1.532731 3.354609 3.512557 2.557291 0.000000 4.657989 7.042505 2.455769 3.105094 5.667111 6.184447 7.482259 3.181584 1.526505 2.573084 4.596926 3.586734 0.000000 6.150253 8.252042 3.813148 4.145423 6.965358 7.311708 8.799887 4.546503 2.542014 3.250873 5.904506 5.038485 1.529877 0.000000 1.766187 4.012744 3.041295 3.722556 3.663733 4.741189 4.672028 2.585735 4.153260 4.673366 3.265823 1.400370 4.226374 5.735402 0.000000 4.048071 4.016015 3.615499 2.695857 3.441695 3.855958 4.202071 2.529728 4.147454 3.960408 3.518798 1.398851 4.125427 5.384981 2.388118 0.000000 2.682160 2.719636 4.380306 4.828353 4.638744 5.620507 5.105586 3.867752 5.366811 5.859102 4.529364 2.442768 5.166261 6.598971 1.393059 2.776148 0.000000 4.543745 2.730363 4.802585 4.077479 4.457635 4.880416 4.666320 3.828883 5.363719 5.299990 4.713886 2.442294 5.086863 6.296966 2.780126 1.389852 2.421126 0.000000 4.220677 5.950622 4.586765 4.130668 1.346897 2.210688 1.324527 3.422483 5.726582 5.369031 2.519930 3.298612 6.544994 7.934215 3.629950 3.679972 4.284377 4.321293 0.000000 3.984143 1.761725 5.090129 4.948491 4.956794 5.661996 5.090258 4.332564 5.860352 6.099737 5.109511 2.801048 5.523260 6.833747 2.392559 2.388552 1.388151 1.388445 4.579877 0.000000 6.071619 6.974676 5.591368 4.273930 2.094721 1.321269 1.361983 4.258364 6.361272 5.503847 3.493552 4.383701 7.228295 8.401951 5.189885 4.242253 5.801875 4.953210 2.101172 5.682137 0.000000 4.835502 8.514522 2.045365 3.233097 5.351650 5.880213 7.471328 3.185355 1.092100 2.180760 4.019050 4.316413 2.168013 2.741203 4.971427 5.210105 6.226490 6.422448 6.440982 6.840554 7.112697 0.000000 6.086339 8.109985 3.249128 2.051276 4.979779 4.897053 6.772227 3.199573 2.209432 1.089306 4.225368 4.155816 2.729714 2.959778 5.379049 4.297093 6.435657 5.551132 6.155580 6.488202 6.045787 2.805929 0.000000 5.650353 8.662752 2.742097 2.088078 4.171859 4.190664 6.208199 2.804545 2.178905 1.094768 3.227169 4.220692 3.489876 4.037671 5.339119 4.766707 6.606584 6.145641 5.476791 6.928307 5.488650 2.395034 1.787557 0.000000 2.782840 6.852647 2.562008 3.357255 2.067587 3.303588 3.932888 2.171211 3.888813 4.028177 1.088032 2.883871 4.966009 6.347592 3.111240 4.062644 4.372093 5.098914 2.672483 5.206721 4.141022 4.301195 5.067331 4.010017 0.000000 4.310774 7.856435 2.645437 2.587993 2.078704 2.633556 4.228846 2.152961 3.434815 3.002300 1.089411 3.474097 4.791175 5.919436 4.276586 4.350880 5.578005 5.632255 3.309635 6.132361 3.843952 3.775813 3.998627 2.630013 1.773360 0.000000 4.626418 6.175173 2.756353 2.801288 5.372661 5.818103 6.973564 2.997230 2.149611 2.725214 4.531880 3.033765 1.095014 2.171136 3.790638 3.267728 4.564257 4.139022 6.146931 4.695065 6.738117 3.061742 2.751900 3.787604 5.000992 4.889583 0.000000 4.165923 6.871353 2.592949 3.852381 6.023759 6.736422 7.809098 3.542013 2.129586 3.464084 4.884303 3.738954 1.094442 2.163814 4.006432 4.466908 4.877120 5.271548 6.766043 5.430597 7.730740 2.529516 3.782613 4.290028 5.022665 5.191194 1.760112 0.000000 6.465014 9.118502 4.084088 4.767696 7.458100 7.858266 9.417579 5.054962 2.802195 3.674042 6.266778 5.722676 2.178725 1.095094 6.329309 6.247788 7.282907 7.215085 8.477248 7.667744 9.019849 2.554238 3.515145 4.233215 6.614463 6.158921 3.085083 2.521152 0.000000 6.788631 8.616855 4.204807 3.976331 6.957058 7.098315 8.750933 4.703368 2.828521 2.994162 6.011329 5.302698 2.186024 1.094319 6.210494 5.465510 7.091683 6.443869 8.006993 7.177518 8.196668 3.092295 2.368948 3.729832 6.614942 5.920928 2.539241 3.084474 1.769264 0.000000 6.594873 8.159885 4.614490 4.932394 7.728587 8.096784 9.443367 5.288383 3.489284 4.215795 6.730794 5.515810 2.172089 1.093412 6.091589 5.727301 6.763920 6.438904 8.599734 6.908193 9.109321 3.752403 3.847141 5.076223 7.137876 6.855322 2.511300 2.502526 1.767755 1.764748 0.000000 4.915483 4.865278 3.860639 2.283539 3.499306 3.537868 4.303206 2.694578 4.112169 3.555197 3.660849 2.139412 4.181178 5.251413 3.368903 1.080995 3.857126 2.135125 3.977343 3.366594 4.004665 5.182539 3.707267 4.334832 4.436005 4.287268 3.307435 4.763813 6.151374 5.114754 5.657402 0.000000 2.785589 2.862236 5.070513 5.806484 5.425105 6.500188 5.787913 4.737330 6.120771 6.762842 5.274719 3.419037 5.883050 7.305225 2.153038 3.857639 1.081499 3.402403 4.937825 2.153692 6.627151 6.886939 7.382985 7.478873 4.926149 6.323926 5.380518 5.425024 7.914554 7.899407 7.413164 4.938619 0.000000 5.625704 2.880298 5.710651 4.674660 5.147001 5.332521 5.084044 4.681693 6.118121 5.888826 5.553966 3.419255 5.761985 6.818986 3.862358 2.152145 3.403008 1.082264 4.992312 2.154512 5.261707 7.201483 5.975675 6.746358 6.040143 6.408479 4.733963 6.047776 7.806782 6.846729 6.884016 2.464556 4.298803 0.000000 3.557017 5.603763 4.625892 4.650198 2.132855 3.237220 2.154698 3.662065 5.916623 5.830337 2.841226 3.324833 6.648977 8.116286 3.219697 3.920123 3.774359 4.389491 1.079061 4.312396 3.159815 6.591010 6.682837 6.000467 2.587445 3.753720 6.293667 6.694344 8.620096 8.329347 8.728975 4.467393 4.237827 5.181999 0.000000 7.127768 7.583825 6.512569 4.963445 3.135719 2.101526 2.154745 5.165087 7.153215 6.146129 4.482135 5.287412 7.992104 9.070344 6.159597 4.948510 6.688406 5.569724 3.143197 6.409934 1.079478 7.911405 6.554519 6.096672 5.187475 4.710925 7.454875 8.575760 9.722239 8.759389 9.765738 4.553482 7.535289 5.692163 4.173494 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2869629 0.2292386 0.1687697 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= 568 RedAO= T EigKep= 2.59D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.62D-07 NBFU= 565 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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94239300878 -1777.94239301 1 1.772214744667e+03 -8.258447459583e+03 2.671683463896e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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. PT1116.200S Sat Jul 24 12:39:07 2021 GINC-DUBNIO PAULAPLA 24-Jul-2021 0 Wavefunction etaconazole_RR CONF38 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.942393 RMSD=1.687e-09 Dipole=-2.0885433,0.9181691,0.2325727 Quadrupole=3.0921336,-8.3692381,5.2771046,2.8862984,-2.4307559,3.3335486 PG=C01 [X(C14H15Cl2N3O2)] 0 -0.1681715733 0.8933049516 -2.7067253943 0 3.9857069563 2.6068735714 0.2566559099 0 -2.3177264344 0.2009188027 -0.6813334594 0 -1.6805276669 -0.7308830013 1.2994084822 0 0.0677687042 -2.5877551779 -0.3406524805 0 0.0312953926 -3.3538329697 0.7825295906 0 2.1084463131 -3.3497803366 -0.1048513724 0 -1.2560788817 -0.4882426388 -0.0324212832 0 -3.2861626169 0.609111845 0.3173354449 0 -3.0954834815 -0.4795560492 1.3647850726 0 -1.0846164625 -1.8270932066 -0.790706641 0 0.0419616405 0.3259207189 0.0062186086 0 -3.0118404966 2.0300586713 0.8030036096 0 -4.1441926128 2.5822451343 1.6709847206 0 0.596702463 0.9537368712 -1.1158979039 0 0.7605738993 0.4090586347 1.2034943353 0 1.7967198144 1.6580699474 -1.0489200873 0 1.9640130097 1.0975472343 1.3004798661 0 1.3149222693 -2.594447033 -0.8492717959 0 2.4658027447 1.7207037492 0.1657270878 0 1.2750233257 -3.7893344299 0.8786101243 0 -4.2654584807 0.5477572154 -0.1621405713 0 -3.3302056027 -0.1728049197 2.3833116641 0 -3.6541342764 -1.3863141698 1.1113745628 0 -0.9667880689 -1.6326602345 -1.8547208821 0 -1.9833309728 -2.4228947894 -0.6353041008 0 -2.0651525641 2.0433537802 1.3531502906 0 -2.8771192691 2.6606768804 -0.0812893725 0 -5.0916366885 2.595342211 1.1219775388 0 -4.2897685293 1.9845133409 2.5760029692 0 -3.9262427503 3.6068807492 1.9843035467 0 0.3636306426 -0.0800747137 2.0819791601 0 2.1971120943 2.1424080775 -1.929114524 0 2.4968982246 1.1437771679 2.2413257832 0 1.5847019947 -2.0466203525 -1.7389222358 0 1.5884361027 -4.4468437218 1.6753077919 Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF38 #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 etaconazole_RR CONF38 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 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 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 1.0078250 1.0078250 3 3 0 0 2 2 2 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 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 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 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 589 A 568 A 568 910 589 85 85 2036.6558814349 36 36 36 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 -0.0446938152 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382625 0.000000 3.033512 6.811880 0.000000 4.579772 6.658391 2.279828 0.000000 4.215655 6.533849 3.685560 3.032213 0.000000 5.500261 7.172443 4.505226 3.174487 1.360053 0.000000 5.473254 6.255919 5.703578 4.815277 2.191038 2.258765 0.000000 3.200643 6.094229 1.422366 1.418732 2.501106 3.245472 4.417428 0.000000 4.352882 7.541540 1.449769 2.310437 4.679932 5.189110 6.704690 2.334043 0.000000 5.199144 7.803669 2.292281 1.438589 4.166436 4.286868 6.122002 2.309907 1.522730 0.000000 3.451314 6.816539 2.375996 2.434208 1.452290 2.459932 3.603418 1.548198 3.465495 3.241232 0.000000 2.779595 4.562740 2.460992 2.399196 2.934364 3.760766 4.218231 1.532731 3.354609 3.512557 2.557291 0.000000 4.657989 7.042505 2.455769 3.105094 5.667111 6.184447 7.482259 3.181584 1.526505 2.573084 4.596926 3.586734 0.000000 6.150253 8.252042 3.813148 4.145423 6.965358 7.311708 8.799887 4.546503 2.542014 3.250873 5.904506 5.038485 1.529877 0.000000 1.766187 4.012744 3.041295 3.722556 3.663733 4.741189 4.672028 2.585735 4.153260 4.673366 3.265823 1.400370 4.226374 5.735402 0.000000 4.048071 4.016015 3.615499 2.695857 3.441695 3.855958 4.202071 2.529728 4.147454 3.960408 3.518798 1.398851 4.125427 5.384981 2.388118 0.000000 2.682160 2.719636 4.380306 4.828353 4.638744 5.620507 5.105586 3.867752 5.366811 5.859102 4.529364 2.442768 5.166261 6.598971 1.393059 2.776148 0.000000 4.543745 2.730363 4.802585 4.077479 4.457635 4.880416 4.666320 3.828883 5.363719 5.299990 4.713886 2.442294 5.086863 6.296966 2.780126 1.389852 2.421126 0.000000 4.220677 5.950622 4.586765 4.130668 1.346897 2.210688 1.324527 3.422483 5.726582 5.369031 2.519930 3.298612 6.544994 7.934215 3.629950 3.679972 4.284377 4.321293 0.000000 3.984143 1.761725 5.090129 4.948491 4.956794 5.661996 5.090258 4.332564 5.860352 6.099737 5.109511 2.801048 5.523260 6.833747 2.392559 2.388552 1.388151 1.388445 4.579877 0.000000 6.071619 6.974676 5.591368 4.273930 2.094721 1.321269 1.361983 4.258364 6.361272 5.503847 3.493552 4.383701 7.228295 8.401951 5.189885 4.242253 5.801875 4.953210 2.101172 5.682137 0.000000 4.835502 8.514522 2.045365 3.233097 5.351650 5.880213 7.471328 3.185355 1.092100 2.180760 4.019050 4.316413 2.168013 2.741203 4.971427 5.210105 6.226490 6.422448 6.440982 6.840554 7.112697 0.000000 6.086339 8.109985 3.249128 2.051276 4.979779 4.897053 6.772227 3.199573 2.209432 1.089306 4.225368 4.155816 2.729714 2.959778 5.379049 4.297093 6.435657 5.551132 6.155580 6.488202 6.045787 2.805929 0.000000 5.650353 8.662752 2.742097 2.088078 4.171859 4.190664 6.208199 2.804545 2.178905 1.094768 3.227169 4.220692 3.489876 4.037671 5.339119 4.766707 6.606584 6.145641 5.476791 6.928307 5.488650 2.395034 1.787557 0.000000 2.782840 6.852647 2.562008 3.357255 2.067587 3.303588 3.932888 2.171211 3.888813 4.028177 1.088032 2.883871 4.966009 6.347592 3.111240 4.062644 4.372093 5.098914 2.672483 5.206721 4.141022 4.301195 5.067331 4.010017 0.000000 4.310774 7.856435 2.645437 2.587993 2.078704 2.633556 4.228846 2.152961 3.434815 3.002300 1.089411 3.474097 4.791175 5.919436 4.276586 4.350880 5.578005 5.632255 3.309635 6.132361 3.843952 3.775813 3.998627 2.630013 1.773360 0.000000 4.626418 6.175173 2.756353 2.801288 5.372661 5.818103 6.973564 2.997230 2.149611 2.725214 4.531880 3.033765 1.095014 2.171136 3.790638 3.267728 4.564257 4.139022 6.146931 4.695065 6.738117 3.061742 2.751900 3.787604 5.000992 4.889583 0.000000 4.165923 6.871353 2.592949 3.852381 6.023759 6.736422 7.809098 3.542013 2.129586 3.464084 4.884303 3.738954 1.094442 2.163814 4.006432 4.466908 4.877120 5.271548 6.766043 5.430597 7.730740 2.529516 3.782613 4.290028 5.022665 5.191194 1.760112 0.000000 6.465014 9.118502 4.084088 4.767696 7.458100 7.858266 9.417579 5.054962 2.802195 3.674042 6.266778 5.722676 2.178725 1.095094 6.329309 6.247788 7.282907 7.215085 8.477248 7.667744 9.019849 2.554238 3.515145 4.233215 6.614463 6.158921 3.085083 2.521152 0.000000 6.788631 8.616855 4.204807 3.976331 6.957058 7.098315 8.750933 4.703368 2.828521 2.994162 6.011329 5.302698 2.186024 1.094319 6.210494 5.465510 7.091683 6.443869 8.006993 7.177518 8.196668 3.092295 2.368948 3.729832 6.614942 5.920928 2.539241 3.084474 1.769264 0.000000 6.594873 8.159885 4.614490 4.932394 7.728587 8.096784 9.443367 5.288383 3.489284 4.215795 6.730794 5.515810 2.172089 1.093412 6.091589 5.727301 6.763920 6.438904 8.599734 6.908193 9.109321 3.752403 3.847141 5.076223 7.137876 6.855322 2.511300 2.502526 1.767755 1.764748 0.000000 4.915483 4.865278 3.860639 2.283539 3.499306 3.537868 4.303206 2.694578 4.112169 3.555197 3.660849 2.139412 4.181178 5.251413 3.368903 1.080995 3.857126 2.135125 3.977343 3.366594 4.004665 5.182539 3.707267 4.334832 4.436005 4.287268 3.307435 4.763813 6.151374 5.114754 5.657402 0.000000 2.785589 2.862236 5.070513 5.806484 5.425105 6.500188 5.787913 4.737330 6.120771 6.762842 5.274719 3.419037 5.883050 7.305225 2.153038 3.857639 1.081499 3.402403 4.937825 2.153692 6.627151 6.886939 7.382985 7.478873 4.926149 6.323926 5.380518 5.425024 7.914554 7.899407 7.413164 4.938619 0.000000 5.625704 2.880298 5.710651 4.674660 5.147001 5.332521 5.084044 4.681693 6.118121 5.888826 5.553966 3.419255 5.761985 6.818986 3.862358 2.152145 3.403008 1.082264 4.992312 2.154512 5.261707 7.201483 5.975675 6.746358 6.040143 6.408479 4.733963 6.047776 7.806782 6.846729 6.884016 2.464556 4.298803 0.000000 3.557017 5.603763 4.625892 4.650198 2.132855 3.237220 2.154698 3.662065 5.916623 5.830337 2.841226 3.324833 6.648977 8.116286 3.219697 3.920123 3.774359 4.389491 1.079061 4.312396 3.159815 6.591010 6.682837 6.000467 2.587445 3.753720 6.293667 6.694344 8.620096 8.329347 8.728975 4.467393 4.237827 5.181999 0.000000 7.127768 7.583825 6.512569 4.963445 3.135719 2.101526 2.154745 5.165087 7.153215 6.146129 4.482135 5.287412 7.992104 9.070344 6.159597 4.948510 6.688406 5.569724 3.143197 6.409934 1.079478 7.911405 6.554519 6.096672 5.187475 4.710925 7.454875 8.575760 9.722239 8.759389 9.765738 4.553482 7.535289 5.692163 4.173494 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2869629 0.2292386 0.1687697 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= 568 RedAO= T EigKep= 2.59D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.62D-07 NBFU= 565 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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94239300879 -1777.94239301 1 1.772214744667e+03 -8.258447459583e+03 2.671683463896e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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 5.0060 247.67 0.0013 0.000 83 86 0.31651 84 86 0.31611 85 87 0.53601 -1777.75842620 2 Singlet-A 5.3661 231.05 0.0155 0.000 83 86 -0.29879 84 86 0.51716 84 87 0.14534 85 86 -0.31325 85 87 -0.10827 3 Singlet-A 5.4640 226.91 0.0010 0.000 83 86 0.17512 83 87 -0.15623 84 86 -0.15832 84 87 0.62518 85 86 -0.12965 4 Singlet-A 5.5331 224.08 0.1078 0.000 83 86 -0.11290 83 87 -0.34818 84 86 0.20563 85 86 0.53246 85 87 -0.15311 5 Singlet-A 5.7559 215.40 0.0006 0.000 84 89 0.12350 85 88 0.34758 85 89 0.58467 6 Singlet-A 5.9074 209.88 0.0052 0.000 82 86 0.69048 7 Singlet-A 5.9917 206.93 0.1076 0.000 83 86 -0.18594 83 88 0.19164 83 89 0.37972 84 88 0.30892 84 89 0.32147 85 87 0.14685 85 89 -0.15006 8 Singlet-A 6.0132 206.19 0.0241 0.000 82 87 0.66886 83 87 -0.14050 9 Singlet-A 6.0189 205.99 0.1852 0.000 81 86 0.12871 82 87 0.10296 83 86 -0.29487 83 87 -0.12492 83 88 -0.11368 83 89 -0.17260 84 86 -0.13024 84 89 -0.20435 85 87 0.23566 85 88 0.38436 85 89 -0.21142 10 Singlet-A 6.0593 204.62 0.1677 0.000 81 86 0.47835 81 87 0.14099 82 87 -0.14059 83 87 -0.35322 84 87 -0.15656 84 89 0.10350 85 86 -0.17748 PT53120.800S Sat Jul 24 13:34:40 2021 GINC-DUBNIO PAULAPLA 24-Jul-2021 0 Electronic spectrum etaconazole_RR CONF38 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.942393 RMSD=1.326e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 -0.1681715733 0.8933049516 -2.7067253943 0 3.9857069563 2.6068735714 0.2566559099 0 -2.3177264344 0.2009188027 -0.6813334594 0 -1.6805276669 -0.7308830013 1.2994084822 0 0.0677687042 -2.5877551779 -0.3406524805 0 0.0312953926 -3.3538329697 0.7825295906 0 2.1084463131 -3.3497803366 -0.1048513724 0 -1.2560788817 -0.4882426388 -0.0324212832 0 -3.2861626169 0.609111845 0.3173354449 0 -3.0954834815 -0.4795560492 1.3647850726 0 -1.0846164625 -1.8270932066 -0.790706641 0 0.0419616405 0.3259207189 0.0062186086 0 -3.0118404966 2.0300586713 0.8030036096 0 -4.1441926128 2.5822451343 1.6709847206 0 0.596702463 0.9537368712 -1.1158979039 0 0.7605738993 0.4090586347 1.2034943353 0 1.7967198144 1.6580699474 -1.0489200873 0 1.9640130097 1.0975472343 1.3004798661 0 1.3149222693 -2.594447033 -0.8492717959 0 2.4658027447 1.7207037492 0.1657270878 0 1.2750233257 -3.7893344299 0.8786101243 0 -4.2654584807 0.5477572154 -0.1621405713 0 -3.3302056027 -0.1728049197 2.3833116641 0 -3.6541342764 -1.3863141698 1.1113745628 0 -0.9667880689 -1.6326602345 -1.8547208821 0 -1.9833309728 -2.4228947894 -0.6353041008 0 -2.0651525641 2.0433537802 1.3531502906 0 -2.8771192691 2.6606768804 -0.0812893725 0 -5.0916366885 2.595342211 1.1219775388 0 -4.2897685293 1.9845133409 2.5760029692 0 -3.9262427503 3.6068807492 1.9843035467 0 0.3636306426 -0.0800747137 2.0819791601 0 2.1971120943 2.1424080775 -1.929114524 0 2.4968982246 1.1437771679 2.2413257832 0 1.5847019947 -2.0466203525 -1.7389222358 0 1.5884361027 -4.4468437218 1.6753077919 Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF38 #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 etaconazole_RR CONF38 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 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 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 1.0078250 1.0078250 3 3 0 0 2 2 2 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 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 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 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 1096 A 970 A 970 1417 1096 85 85 2036.6558814349 36 36 36 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 -0.0446938152 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382625 0.000000 3.033512 6.811880 0.000000 4.579772 6.658391 2.279828 0.000000 4.215655 6.533849 3.685560 3.032213 0.000000 5.500261 7.172443 4.505226 3.174487 1.360053 0.000000 5.473254 6.255919 5.703578 4.815277 2.191038 2.258765 0.000000 3.200643 6.094229 1.422366 1.418732 2.501106 3.245472 4.417428 0.000000 4.352882 7.541540 1.449769 2.310437 4.679932 5.189110 6.704690 2.334043 0.000000 5.199144 7.803669 2.292281 1.438589 4.166436 4.286868 6.122002 2.309907 1.522730 0.000000 3.451314 6.816539 2.375996 2.434208 1.452290 2.459932 3.603418 1.548198 3.465495 3.241232 0.000000 2.779595 4.562740 2.460992 2.399196 2.934364 3.760766 4.218231 1.532731 3.354609 3.512557 2.557291 0.000000 4.657989 7.042505 2.455769 3.105094 5.667111 6.184447 7.482259 3.181584 1.526505 2.573084 4.596926 3.586734 0.000000 6.150253 8.252042 3.813148 4.145423 6.965358 7.311708 8.799887 4.546503 2.542014 3.250873 5.904506 5.038485 1.529877 0.000000 1.766187 4.012744 3.041295 3.722556 3.663733 4.741189 4.672028 2.585735 4.153260 4.673366 3.265823 1.400370 4.226374 5.735402 0.000000 4.048071 4.016015 3.615499 2.695857 3.441695 3.855958 4.202071 2.529728 4.147454 3.960408 3.518798 1.398851 4.125427 5.384981 2.388118 0.000000 2.682160 2.719636 4.380306 4.828353 4.638744 5.620507 5.105586 3.867752 5.366811 5.859102 4.529364 2.442768 5.166261 6.598971 1.393059 2.776148 0.000000 4.543745 2.730363 4.802585 4.077479 4.457635 4.880416 4.666320 3.828883 5.363719 5.299990 4.713886 2.442294 5.086863 6.296966 2.780126 1.389852 2.421126 0.000000 4.220677 5.950622 4.586765 4.130668 1.346897 2.210688 1.324527 3.422483 5.726582 5.369031 2.519930 3.298612 6.544994 7.934215 3.629950 3.679972 4.284377 4.321293 0.000000 3.984143 1.761725 5.090129 4.948491 4.956794 5.661996 5.090258 4.332564 5.860352 6.099737 5.109511 2.801048 5.523260 6.833747 2.392559 2.388552 1.388151 1.388445 4.579877 0.000000 6.071619 6.974676 5.591368 4.273930 2.094721 1.321269 1.361983 4.258364 6.361272 5.503847 3.493552 4.383701 7.228295 8.401951 5.189885 4.242253 5.801875 4.953210 2.101172 5.682137 0.000000 4.835502 8.514522 2.045365 3.233097 5.351650 5.880213 7.471328 3.185355 1.092100 2.180760 4.019050 4.316413 2.168013 2.741203 4.971427 5.210105 6.226490 6.422448 6.440982 6.840554 7.112697 0.000000 6.086339 8.109985 3.249128 2.051276 4.979779 4.897053 6.772227 3.199573 2.209432 1.089306 4.225368 4.155816 2.729714 2.959778 5.379049 4.297093 6.435657 5.551132 6.155580 6.488202 6.045787 2.805929 0.000000 5.650353 8.662752 2.742097 2.088078 4.171859 4.190664 6.208199 2.804545 2.178905 1.094768 3.227169 4.220692 3.489876 4.037671 5.339119 4.766707 6.606584 6.145641 5.476791 6.928307 5.488650 2.395034 1.787557 0.000000 2.782840 6.852647 2.562008 3.357255 2.067587 3.303588 3.932888 2.171211 3.888813 4.028177 1.088032 2.883871 4.966009 6.347592 3.111240 4.062644 4.372093 5.098914 2.672483 5.206721 4.141022 4.301195 5.067331 4.010017 0.000000 4.310774 7.856435 2.645437 2.587993 2.078704 2.633556 4.228846 2.152961 3.434815 3.002300 1.089411 3.474097 4.791175 5.919436 4.276586 4.350880 5.578005 5.632255 3.309635 6.132361 3.843952 3.775813 3.998627 2.630013 1.773360 0.000000 4.626418 6.175173 2.756353 2.801288 5.372661 5.818103 6.973564 2.997230 2.149611 2.725214 4.531880 3.033765 1.095014 2.171136 3.790638 3.267728 4.564257 4.139022 6.146931 4.695065 6.738117 3.061742 2.751900 3.787604 5.000992 4.889583 0.000000 4.165923 6.871353 2.592949 3.852381 6.023759 6.736422 7.809098 3.542013 2.129586 3.464084 4.884303 3.738954 1.094442 2.163814 4.006432 4.466908 4.877120 5.271548 6.766043 5.430597 7.730740 2.529516 3.782613 4.290028 5.022665 5.191194 1.760112 0.000000 6.465014 9.118502 4.084088 4.767696 7.458100 7.858266 9.417579 5.054962 2.802195 3.674042 6.266778 5.722676 2.178725 1.095094 6.329309 6.247788 7.282907 7.215085 8.477248 7.667744 9.019849 2.554238 3.515145 4.233215 6.614463 6.158921 3.085083 2.521152 0.000000 6.788631 8.616855 4.204807 3.976331 6.957058 7.098315 8.750933 4.703368 2.828521 2.994162 6.011329 5.302698 2.186024 1.094319 6.210494 5.465510 7.091683 6.443869 8.006993 7.177518 8.196668 3.092295 2.368948 3.729832 6.614942 5.920928 2.539241 3.084474 1.769264 0.000000 6.594873 8.159885 4.614490 4.932394 7.728587 8.096784 9.443367 5.288383 3.489284 4.215795 6.730794 5.515810 2.172089 1.093412 6.091589 5.727301 6.763920 6.438904 8.599734 6.908193 9.109321 3.752403 3.847141 5.076223 7.137876 6.855322 2.511300 2.502526 1.767755 1.764748 0.000000 4.915483 4.865278 3.860639 2.283539 3.499306 3.537868 4.303206 2.694578 4.112169 3.555197 3.660849 2.139412 4.181178 5.251413 3.368903 1.080995 3.857126 2.135125 3.977343 3.366594 4.004665 5.182539 3.707267 4.334832 4.436005 4.287268 3.307435 4.763813 6.151374 5.114754 5.657402 0.000000 2.785589 2.862236 5.070513 5.806484 5.425105 6.500188 5.787913 4.737330 6.120771 6.762842 5.274719 3.419037 5.883050 7.305225 2.153038 3.857639 1.081499 3.402403 4.937825 2.153692 6.627151 6.886939 7.382985 7.478873 4.926149 6.323926 5.380518 5.425024 7.914554 7.899407 7.413164 4.938619 0.000000 5.625704 2.880298 5.710651 4.674660 5.147001 5.332521 5.084044 4.681693 6.118121 5.888826 5.553966 3.419255 5.761985 6.818986 3.862358 2.152145 3.403008 1.082264 4.992312 2.154512 5.261707 7.201483 5.975675 6.746358 6.040143 6.408479 4.733963 6.047776 7.806782 6.846729 6.884016 2.464556 4.298803 0.000000 3.557017 5.603763 4.625892 4.650198 2.132855 3.237220 2.154698 3.662065 5.916623 5.830337 2.841226 3.324833 6.648977 8.116286 3.219697 3.920123 3.774359 4.389491 1.079061 4.312396 3.159815 6.591010 6.682837 6.000467 2.587445 3.753720 6.293667 6.694344 8.620096 8.329347 8.728975 4.467393 4.237827 5.181999 0.000000 7.127768 7.583825 6.512569 4.963445 3.135719 2.101526 2.154745 5.165087 7.153215 6.146129 4.482135 5.287412 7.992104 9.070344 6.159597 4.948510 6.688406 5.569724 3.143197 6.409934 1.079478 7.911405 6.554519 6.096672 5.187475 4.710925 7.454875 8.575760 9.722239 8.759389 9.765738 4.553482 7.535289 5.692163 4.173494 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2869629 0.2292386 0.1687697 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= 970 RedAO= T EigKep= 1.40D-06 NBF= 970 NBsUse= 966 1.00D-06 EigRej= 9.98D-07 NBFU= 966 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= 1084 1084 1084 1084 1084 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94647577790 -1778.01067554435 -0.064199766447 -1778.01058774801 0.000087796334 -1778.01114250512 -0.000554757110 -1778.01117980338 -0.000037298262 -1778.01118410652 -0.000004303135 -1778.01118461343 -0.000000506914 -1778.01118465219 -0.000000038760 -1778.01118465772 -0.000000005522 -1778.01118465839 -0.000000000670 -1778.01118465844 -0.000000000058 -1778.01118465840 0.000000000042 -1778.01118466 12 1.771903504419e+03 -8.258567065934e+03 2.672045518845e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603598898 LenY= 6602396586 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. PT47743.800S Sat Jul 24 14:24:32 2021 GINC-DUBNIO PAULAPLA 24-Jul-2021 0 Single Point etaconazole_RR CONF38 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0111847 RMSD=5.029e-09 Dipole=-2.054317,0.9006976,0.2184707 Quadrupole=2.8415761,-8.1404608,5.2988847,2.7458569,-2.2643286,3.2701381 PG=C01 [X(C14H15Cl2N3O2)] 0 -0.1681715733 0.8933049516 -2.7067253943 0 3.9857069563 2.6068735714 0.2566559099 0 -2.3177264344 0.2009188027 -0.6813334594 0 -1.6805276669 -0.7308830013 1.2994084822 0 0.0677687042 -2.5877551779 -0.3406524805 0 0.0312953926 -3.3538329697 0.7825295906 0 2.1084463131 -3.3497803366 -0.1048513724 0 -1.2560788817 -0.4882426388 -0.0324212832 0 -3.2861626169 0.609111845 0.3173354449 0 -3.0954834815 -0.4795560492 1.3647850726 0 -1.0846164625 -1.8270932066 -0.790706641 0 0.0419616405 0.3259207189 0.0062186086 0 -3.0118404966 2.0300586713 0.8030036096 0 -4.1441926128 2.5822451343 1.6709847206 0 0.596702463 0.9537368712 -1.1158979039 0 0.7605738993 0.4090586347 1.2034943353 0 1.7967198144 1.6580699474 -1.0489200873 0 1.9640130097 1.0975472343 1.3004798661 0 1.3149222693 -2.594447033 -0.8492717959 0 2.4658027447 1.7207037492 0.1657270878 0 1.2750233257 -3.7893344299 0.8786101243 0 -4.2654584807 0.5477572154 -0.1621405713 0 -3.3302056027 -0.1728049197 2.3833116641 0 -3.6541342764 -1.3863141698 1.1113745628 0 -0.9667880689 -1.6326602345 -1.8547208821 0 -1.9833309728 -2.4228947894 -0.6353041008 0 -2.0651525641 2.0433537802 1.3531502906 0 -2.8771192691 2.6606768804 -0.0812893725 0 -5.0916366885 2.595342211 1.1219775388 0 -4.2897685293 1.9845133409 2.5760029692 0 -3.9262427503 3.6068807492 1.9843035467 0 0.3636306426 -0.0800747137 2.0819791601 0 2.1971120943 2.1424080775 -1.929114524 0 2.4968982246 1.1437771679 2.2413257832 0 1.5847019947 -2.0466203525 -1.7389222358 0 1.5884361027 -4.4468437218 1.6753077919