Gaussian 16 GINC-BELVIS8 PAULAPLA Optimization etaconazole_RS CONF10 octanol EM64L-G16RevC.01 28-Aug-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-2615402/Gau-30505.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615402/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/octanol/CONF10/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_RS CONF10 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 1.7323 1.7285 1.397 1.4252 1.4007 1.4173 1.3351 1.4399 1.3363 1.3074 1.3108 1.3483 1.539 1.5239 1.518 1.5131 1.0983 1.0974 1.0898 1.087 1.0908 1.3934 1.3906 1.5218 1.0925 1.0937 1.0914 1.0916 1.0899 1.3862 1.3847 1.0805 1.3838 1.0812 1.3824 1.081 1.0783 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 36 109.3055 108.7011 121.1579 109.8237 128.8558 102.6869 102.6129 107.2539 107.3844 110.7973 109.8208 110.1869 111.2781 101.4811 109.9424 109.7411 115.1557 110.2739 109.9046 103.233 111.0811 108.6897 111.6686 113.5675 108.51 111.4856 107.8281 109.233 111.1239 109.1997 107.8827 123.269 119.4789 117.1839 111.7387 109.1541 109.2388 109.5583 110.0888 106.938 111.588 112.0759 110.691 107.6705 107.4315 107.1515 121.7716 116.3263 121.8995 122.1874 119.5044 118.308 118.9456 120.2989 120.755 118.8331 120.1558 121.011 110.0213 123.2336 126.7427 119.1579 119.8959 120.9459 114.8524 121.8254 123.3211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -12.3307 -130.3189 107.967 26.842 149.1943 -89.8086 -9.1883 107.2034 -129.8734 25.2644 -94.5483 146.1382 176.233 0.478 -95.0227 27.2146 144.2042 79.8469 -157.9158 -40.9262 -0.5714 179.9543 -175.9056 4.62 -0.2442 179.3899 0.3872 179.8385 -0.084 -179.712 -65.0276 174.6542 55.765 178.6628 58.3446 -60.5446 56.3855 -63.9328 177.1781 -169.3114 13.7783 -50.7767 132.313 71.2888 -105.6215 -31.0959 88.3123 -148.5939 -149.7742 -30.3661 92.7277 85.165 -155.4269 -32.3331 -179.2512 59.4156 -57.1917 -65.4026 173.2643 56.657 59.85 -61.4831 -178.0905 1.5764 -177.8094 178.5528 -0.833 177.6876 -2.1523 0.5915 -179.2484 -57.221 63.6259 -176.8131 63.8778 -175.2753 -55.7144 -178.7909 -57.944 61.6169 -178.8362 0.8962 0.5813 -179.6863 -0.1035 -179.9647 179.7382 -0.1229 179.7462 -0.0583 0.0151 -179.7895 -179.9777 -0.1745 -0.1177 179.6854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2036.0531904671 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= 2.14D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.96D-07 NBFU= 565 Berny optimization. local minimum Step number 20 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00230 0.00342 0.00472 0.00501 0.00718 0.01120 0.01560 0.01801 0.02217 0.02260 0.02264 0.02287 0.02304 0.02306 0.02316 0.02638 0.02643 0.03393 0.03710 0.03762 0.03964 0.04171 0.04437 0.04648 0.04979 0.05178 0.05488 0.05531 0.05631 0.05817 0.06625 0.08207 0.08348 0.08882 0.09441 0.10407 0.11154 0.11325 0.12150 0.12965 0.14840 0.15825 0.15955 0.15980 0.15997 0.15999 0.16006 0.16008 0.16018 0.16682 0.19667 0.20863 0.21652 0.21956 0.22425 0.22979 0.24252 0.24608 0.24760 0.24965 0.25036 0.26746 0.27820 0.28702 0.30276 0.30514 0.30907 0.32436 0.33504 0.33921 0.33957 0.34418 0.34532 0.34637 0.34686 0.34746 0.34815 0.34973 0.35146 0.35795 0.35867 0.35948 0.36161 0.36224 0.36988 0.38939 0.39570 0.40252 0.40389 0.43741 0.44379 0.46074 0.48021 0.48467 0.48908 0.51799 0.53764 0.55648 0.59185 0.62395 0.64832 -3.80156788e-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 3.33600 3.32982 2.66831 2.73516 2.69909 2.72644 2.57179 2.74608 2.54363 2.49589 2.50400 2.57429 2.91214 2.90319 2.87824 2.86480 2.07338 2.06988 2.05972 2.05363 2.05915 2.64604 2.64139 2.89301 2.06818 2.06968 2.06858 2.06797 2.06553 2.63106 2.62726 2.04409 2.62414 2.04363 2.62318 2.04523 2.03794 2.03992 1.87026 1.89434 2.11973 1.91172 2.24800 1.79341 1.79706 1.85821 1.87062 1.93870 1.89208 1.93261 1.96709 1.75982 1.90788 1.89824 2.03173 1.92290 1.93261 1.80856 1.91183 1.89038 1.94296 1.98472 1.92075 1.95514 1.88699 1.90427 1.92935 1.87866 1.90910 2.16459 2.07335 2.04432 1.95636 1.88921 1.89459 1.92023 1.92836 1.87268 1.94115 1.94724 1.92961 1.88317 1.88119 1.87884 2.13235 2.02213 2.12862 2.13482 2.06909 2.07926 2.07133 2.10210 2.10973 2.06816 2.10538 2.10964 1.92246 2.14247 2.21826 2.07534 2.08881 2.11902 2.00008 2.12715 2.15594 -0.46448 -2.48649 1.64095 0.63519 2.78464 -1.38655 0.07874 2.08626 -2.03060 0.30983 -1.76509 2.42293 3.06510 0.00854 -1.63139 0.49872 2.57346 1.40731 -2.74577 -0.67102 -0.00973 3.13212 -3.05822 0.08363 -0.00480 3.13112 0.00629 -3.13558 -0.00078 -3.13660 -1.14263 3.03484 0.95073 3.14116 1.03545 -1.04866 0.99556 -1.11015 3.08893 -2.96263 0.22668 -0.90173 2.28758 1.22106 -1.87282 -0.56477 1.48858 -2.61306 -2.62597 -0.57262 1.60893 1.43854 -2.79130 -0.60975 -3.13864 1.02357 -1.00376 -1.16030 3.00191 0.97458 1.05358 -1.06740 -3.09473 0.01659 -3.11047 3.11120 -0.01586 3.11085 -0.02574 0.01369 -3.12290 -1.01350 1.09011 -3.10277 1.08956 -3.09001 -0.99970 -3.12905 -1.02543 1.06487 -3.11910 0.01514 0.00882 -3.14012 -0.00450 -3.14084 3.13206 -0.00428 3.13789 0.00108 0.00369 -3.13313 -3.13997 -0.00319 -0.00364 3.13314 -0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -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 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 -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 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00008 0.00002 -0.00010 0.00002 -0.00005 -0.00003 0.00001 0.00003 0.00007 -0.00002 -0.00003 0.00002 -0.00003 -0.00000 0.00001 0.00007 -0.00007 -0.00003 0.00011 -0.00002 0.00002 0.00009 -0.00005 -0.00001 -0.00000 0.00005 -0.00004 0.00001 0.00003 0.00009 -0.00001 0.00003 -0.00005 -0.00001 0.00003 -0.00004 -0.00004 -0.00000 -0.00008 -0.00006 -0.00007 -0.00007 -0.00009 -0.00010 -0.00010 -0.00006 -0.00007 -0.00007 -0.00005 0.00005 -0.00011 -0.00001 -0.00004 -0.00005 0.00001 0.00000 0.00004 0.00003 0.00003 0.00006 0.00005 0.00005 0.00002 0.00002 0.00001 0.00011 0.00005 0.00001 -0.00005 -0.00002 0.00002 -0.00001 0.00003 -0.00005 -0.00002 0.00001 0.00004 0.00005 0.00002 0.00002 -0.00001 -0.00005 -0.00003 -0.00001 0.00006 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00004 0.00002 0.00004 -0.00000 -0.00004 0.00002 0.00002 -0.00002 -0.00004 -0.00000 0.00004 0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00004 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00006 -0.00006 0.00002 0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00004 -0.00004 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00006 -0.00004 -0.00006 0.00006 0.00002 0.00006 -0.00009 -0.00010 -0.00009 -0.00016 -0.00014 -0.00029 -0.00024 -0.00025 -0.00031 -0.00027 -0.00028 0.00005 0.00006 0.00007 0.00008 0.00018 -0.00002 0.00006 0.00005 -0.00016 0.00005 0.00004 -0.00003 -0.00004 0.00007 0.00000 -0.00001 0.00001 -0.00006 -0.00007 0.00012 0.00020 0.00010 0.00018 0.00017 0.00025 0.00011 0.00012 0.00008 0.00011 0.00012 0.00008 0.00009 0.00010 0.00006 -0.00020 -0.00019 -0.00021 -0.00020 -0.00019 -0.00021 -0.00018 -0.00017 -0.00019 -0.00005 0.00008 -0.00013 0.00000 -0.00008 -0.00006 -0.00001 0.00002 0.00006 0.00004 0.00005 0.00005 0.00004 0.00005 0.00003 0.00002 0.00003 0.00013 0.00006 0.00001 -0.00006 -0.00000 0.00005 -0.00002 0.00003 -0.00006 -0.00002 0.00002 0.00005 0.00005 0.00001 0.00000 -0.00004 3.33595 3.32979 2.66830 2.73522 2.69911 2.72643 2.57177 2.74609 2.54362 2.49588 2.50399 2.57428 2.91214 2.90320 2.87823 2.86478 2.07337 2.06987 2.05972 2.05361 2.05915 2.64605 2.64139 2.89302 2.06817 2.06968 2.06858 2.06797 2.06552 2.63105 2.62725 2.04409 2.62413 2.04363 2.62318 2.04523 2.03794 2.03992 1.87030 1.89436 2.11977 1.91172 2.24796 1.79343 1.79707 1.85818 1.87058 1.93870 1.89212 1.93264 1.96709 1.75981 1.90788 1.89823 2.03175 1.92291 1.93260 1.80860 1.91183 1.89039 1.94295 1.98470 1.92074 1.95511 1.88704 1.90421 1.92937 1.87867 1.90909 2.16462 2.07332 2.04431 1.95636 1.88921 1.89462 1.92022 1.92834 1.87268 1.94114 1.94723 1.92962 1.88317 1.88119 1.87885 2.13239 2.02209 2.12862 2.13482 2.06911 2.07925 2.07134 2.10208 2.10974 2.06817 2.10536 2.10964 1.92245 2.14248 2.21825 2.07534 2.08882 2.11901 2.00006 2.12717 2.15594 -0.46448 -2.48650 1.64097 0.63512 2.78459 -1.38661 0.07880 2.08628 -2.03054 0.30973 -1.76519 2.42284 3.06493 0.00840 -1.63168 0.49847 2.57321 1.40700 -2.74603 -0.67130 -0.00968 3.13218 -3.05815 0.08371 -0.00461 3.13111 0.00635 -3.13553 -0.00094 -3.13655 -1.14259 3.03482 0.95070 3.14123 1.03545 -1.04867 0.99557 -1.11021 3.08886 -2.96251 0.22688 -0.90163 2.28776 1.22123 -1.87257 -0.56466 1.48870 -2.61298 -2.62586 -0.57250 1.60901 1.43862 -2.79120 -0.60969 -3.13884 1.02339 -1.00396 -1.16051 3.00172 0.97437 1.05339 -1.06757 -3.09492 0.01654 -3.11039 3.11107 -0.01586 3.11077 -0.02580 0.01369 -3.12288 -1.01345 1.09016 -3.10272 1.08961 -3.08997 -0.99965 -3.12902 -1.02541 1.06490 -3.11897 0.01520 0.00883 -3.14019 -0.00450 -3.14079 3.13204 -0.00425 3.13784 0.00106 0.00370 -3.13308 -3.13992 -0.00318 -0.00364 3.13310 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.000976 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.750601e-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 1.7653 1.7621 1.412 1.4474 1.4283 1.4428 1.3609 1.4532 1.346 1.3208 1.3251 1.3623 1.541 1.5363 1.5231 1.516 1.0972 1.0953 1.09 1.0867 1.0897 1.4002 1.3978 1.5309 1.0944 1.0952 1.0946 1.0943 1.093 1.3923 1.3903 1.0817 1.3886 1.0814 1.3881 1.0823 1.0784 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 36 107.1581 108.5378 121.4517 109.5336 128.8008 102.755 102.9637 106.4674 107.1789 111.0794 108.4083 110.7307 112.7058 100.8304 109.3135 108.7612 116.4093 110.1741 110.7301 103.623 109.54 108.311 111.3236 113.7159 110.051 112.021 108.1164 109.1065 110.5435 107.6391 109.3831 124.0216 118.7945 117.1306 112.091 108.2437 108.5521 110.0213 110.4869 107.2967 111.2195 111.5685 110.5584 107.8974 107.7842 107.6497 122.1747 115.8595 121.961 122.3163 118.5502 119.1329 118.6786 120.4415 120.8786 118.4966 120.6291 120.8736 110.1486 122.7546 127.0968 118.9081 119.6802 121.4111 114.5963 121.8767 123.5261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -26.6129 -142.4652 94.0193 36.3935 159.548 -79.4437 4.5112 119.5339 -116.345 17.7517 -101.1322 138.8239 175.6171 0.4891 -93.4718 28.5743 147.4483 80.6331 -157.3208 -38.4467 -0.5576 179.4575 -175.2233 4.7919 -0.275 179.4002 0.3605 -179.6554 -0.0447 -179.7138 -65.468 173.8837 54.4729 179.9751 59.3268 -60.084 57.0415 -63.6068 176.9824 -169.746 12.988 -51.6651 131.0688 69.9614 -107.3047 -32.3589 85.2893 -149.7171 -150.4567 -32.8085 92.1851 82.422 -159.9298 -34.9361 -179.8307 58.6465 -57.5111 -66.4805 171.9967 55.8391 60.3654 -61.1574 -177.315 0.9506 -178.2168 178.2586 -0.9088 178.2386 -1.4749 0.7845 -178.9289 -58.0695 62.4589 -177.7755 62.4274 -177.0443 -57.2786 -179.2813 -58.7529 61.0127 -178.7115 0.8673 0.5054 -179.9159 -0.258 -179.957 179.4538 -0.2452 179.7881 0.0617 0.2112 -179.5152 -179.907 -0.1827 -0.2088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0436403358 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 5.328990 0.000000 4.517529 6.647365 0.000000 2.957613 6.700450 2.252652 0.000000 4.276076 6.510576 2.869384 3.676881 0.000000 4.220443 5.845144 3.927835 4.495787 1.335092 0.000000 6.224354 7.039457 4.181775 5.643428 2.168700 2.238023 0.000000 3.147997 6.043467 1.397049 1.400674 2.462692 3.301785 4.304429 0.000000 5.065241 7.393451 1.425162 2.301779 4.227483 5.305200 5.561945 2.302024 0.000000 4.346512 7.738151 2.279612 1.417339 4.454965 5.495324 6.209968 2.289933 1.517999 0.000000 3.407590 6.731639 2.367478 2.406691 1.439858 2.417622 3.571577 1.538973 3.455742 3.270796 0.000000 2.735769 4.520889 2.405379 2.399440 2.926784 3.184495 4.463620 1.523900 3.290201 3.461098 2.528411 0.000000 6.488225 8.697548 2.406567 3.636373 4.968595 6.180360 5.951098 3.571846 1.513101 2.558616 4.375479 4.665180 0.000000 7.362906 9.675300 3.761383 4.445564 6.413493 7.616356 7.472830 4.754221 2.512142 3.111013 5.665429 5.791928 1.521760 0.000000 1.732316 3.975370 3.715613 2.971620 3.707970 3.580798 5.328394 2.567791 4.451107 4.265686 3.232027 1.393410 5.899840 6.908964 0.000000 3.998768 3.978815 2.722715 3.546984 3.390450 3.522964 4.265567 2.518294 3.641566 4.299957 3.480194 1.390623 4.834090 6.001993 2.376110 0.000000 2.655600 2.689503 4.827209 4.301104 4.674779 4.233506 5.938130 3.844174 5.564265 5.527930 4.481633 2.429889 7.004154 7.991536 1.386164 2.761917 0.000000 4.496169 2.698357 4.102263 4.723108 4.421227 4.180880 4.989753 3.810985 4.933349 5.555971 4.664531 2.429536 6.122107 7.212800 2.765662 1.384683 2.406938 0.000000 5.551706 7.173266 3.088221 4.534760 1.336324 2.185935 1.310765 3.268728 4.431798 4.996950 2.504633 3.798310 4.812207 6.324791 4.801113 3.864988 5.671753 4.891112 0.000000 3.951215 1.728549 4.965915 5.011637 4.961934 4.488788 5.776327 4.315032 5.749636 6.061405 5.060642 2.792361 7.084333 8.111037 2.385980 2.382189 1.383760 1.382443 5.696119 0.000000 5.473774 6.208184 4.525946 5.550161 2.063591 1.307382 1.348271 4.242001 5.950516 6.394784 3.447460 4.085056 6.627152 8.126030 4.632376 4.019298 5.091595 4.529657 2.075513 5.033930 0.000000 5.233235 6.931747 2.072392 2.768981 4.884815 5.806054 6.111971 2.810093 1.098320 2.160106 4.199056 3.325488 2.151131 2.757511 4.420947 3.437509 5.347015 4.559068 5.111056 5.390710 6.423280 0.000000 4.886225 8.658163 2.788722 2.081330 4.580255 5.730271 6.332264 2.852518 2.176851 1.097364 3.358291 4.238512 2.663054 3.158099 5.026346 5.128655 6.357454 6.440181 5.046918 6.953289 6.611621 3.052850 0.000000 4.652050 8.020795 3.214896 2.046044 5.469413 6.431773 7.243612 3.163766 2.194245 1.089753 4.250512 4.068949 3.122116 3.183045 4.683790 4.887389 5.851742 6.020021 6.056572 6.422422 7.372939 2.401878 1.775124 0.000000 2.742511 6.680203 3.318355 2.673819 2.052620 2.518313 4.187456 2.180801 4.277712 3.790882 1.087040 2.819249 5.309272 6.496930 3.029850 3.969970 4.255759 4.976089 3.311651 5.078621 3.747650 4.946634 3.865004 4.634643 0.000000 4.198542 7.794335 2.579347 2.663052 2.073092 3.236451 3.953166 2.159245 3.423533 3.127142 1.090779 3.464896 4.039182 5.274110 4.226638 4.367033 5.524289 5.632219 2.735078 6.106499 4.100662 4.362805 2.861597 4.156650 1.760582 0.000000 7.042897 8.603356 2.647892 4.364390 5.088858 6.240236 5.685851 4.000427 2.137209 3.479029 4.789931 4.885990 1.092455 2.149949 6.216635 4.748077 7.195403 5.955801 4.696647 7.069239 6.486124 2.481134 3.687152 4.059169 5.805367 4.562653 0.000000 6.613182 9.237218 2.632387 3.786286 4.686728 5.984790 5.669598 3.681185 2.139187 2.781824 4.100980 4.984118 1.093664 2.157578 6.194409 5.297206 7.392474 6.648662 4.463275 7.572657 6.417647 3.052057 2.470560 3.521463 5.037662 3.524360 1.756624 0.000000 7.493499 9.370375 4.085299 4.711757 6.900994 8.013006 7.939163 5.045662 2.762194 3.464547 6.171879 5.845568 2.174619 1.091372 6.917122 5.925788 7.874060 7.009694 6.860526 7.901798 8.524835 2.555466 3.801353 3.307229 6.975697 5.944961 2.531658 3.074779 0.000000 7.171505 10.025915 4.118508 4.258666 6.644159 7.855814 7.943478 4.856511 2.819190 2.842869 5.699497 5.994413 2.180849 1.091635 6.972779 6.431654 8.131055 7.667398 6.720028 8.425009 8.502342 3.176942 2.697090 2.717750 6.404412 5.225240 3.072194 2.510137 1.762393 0.000000 8.378173 10.594751 4.561710 5.442055 7.072379 8.316615 7.928484 5.656745 3.458893 4.110918 6.432953 6.732460 2.162317 1.089883 7.904230 6.858756 8.984798 8.069171 6.814351 9.043987 8.716003 3.740272 3.991331 4.228758 7.314262 5.941887 2.466031 2.511707 1.758290 1.755342 0.000000 4.872715 4.820443 2.333113 3.816473 3.414293 3.798897 3.958348 2.700759 3.258533 4.253952 3.640780 2.140388 4.197454 5.428737 3.361811 1.080484 3.842255 2.122205 3.520716 3.353878 4.058497 3.084310 5.014278 4.917441 4.371842 4.346452 3.920812 4.688327 5.377342 6.005203 6.181833 0.000000 2.770023 2.838775 5.800609 4.992929 5.479343 4.919559 6.787358 4.711798 6.481788 6.276293 5.226194 3.405469 7.951882 8.881373 2.145351 3.843057 1.081156 3.388447 6.559819 2.147968 5.820424 6.268496 7.073726 6.512179 4.809751 6.252486 8.206347 8.316344 8.755226 8.939039 9.900740 4.923406 0.000000 5.577106 2.858766 4.699428 5.628647 5.087112 4.835777 5.250926 4.660439 5.493915 6.317275 5.500376 3.402943 6.524269 7.598915 3.846651 2.142418 3.390239 1.081046 5.320050 2.149357 4.921235 5.036602 7.202422 6.777384 5.911126 6.417897 6.185973 7.106720 7.328218 8.173697 8.376069 2.440184 4.287136 0.000000 6.108998 7.926140 2.879946 4.563329 2.127906 3.212683 2.138210 3.434363 4.034657 4.713704 2.840250 4.257414 4.100602 5.596605 5.406499 4.315944 6.380131 5.471672 1.078314 6.393329 3.132927 4.812677 4.638514 5.785064 3.801236 2.710314 3.948516 3.637535 6.221539 6.033845 5.969529 3.769904 7.311747 5.851175 0.000000 6.038009 6.123738 5.515523 6.474249 3.103580 2.088369 2.140190 5.179637 6.938013 7.390095 4.432720 4.805428 7.648039 9.144648 5.165394 4.619015 5.373273 4.839285 3.117082 5.210100 1.079005 7.333963 7.650208 8.336952 4.594069 5.132624 7.456875 7.475389 9.497530 9.542968 9.737489 4.742185 5.996484 5.120655 4.145498 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3328613 0.1912262 0.1657593 0 0 0 0 0 0 0 0 0 0 0 0 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 5.384373 0.000000 4.593478 6.700614 0.000000 3.049962 6.781629 2.275343 0.000000 4.322920 6.641530 2.896597 3.706587 0.000000 4.254264 5.980076 3.967444 4.548257 1.360931 0.000000 6.287186 7.206219 4.227344 5.698659 2.190047 2.257860 0.000000 3.207535 6.096792 1.412010 1.428296 2.483100 3.332148 4.346264 0.000000 5.073206 7.177643 1.447384 2.331642 4.308053 5.347936 5.646247 2.300984 0.000000 4.426708 7.629019 2.289805 1.442767 4.583052 5.613571 6.335716 2.330649 1.523096 0.000000 3.455072 6.827924 2.377802 2.409349 1.453163 2.455120 3.605316 1.541040 3.545790 3.408106 0.000000 2.776613 4.562120 2.431953 2.440020 2.987067 3.243840 4.546808 1.536300 3.156728 3.404251 2.561782 0.000000 6.551184 8.421373 2.417550 3.682343 5.161918 6.327199 6.134885 3.616484 1.515986 2.583027 4.577783 4.557935 0.000000 7.400123 9.218585 3.789501 4.514976 6.615608 7.754138 7.657371 4.801276 2.527362 3.161806 5.891551 5.629687 1.530916 0.000000 1.765335 4.012428 3.753287 3.031590 3.768555 3.637890 5.408020 2.593843 4.333635 4.230048 3.275962 1.400223 5.808915 6.748599 0.000000 4.045069 4.015844 2.734125 3.578666 3.476103 3.612205 4.386947 2.526386 3.427283 4.183979 3.524494 1.397765 4.599926 5.678480 2.387343 0.000000 2.683092 2.720083 4.864601 4.362640 4.756669 4.315077 6.043357 3.873525 5.397203 5.454561 4.540169 2.441936 6.836571 7.712785 1.392297 2.775410 0.000000 4.543501 2.730215 4.118090 4.765028 4.523861 4.291903 5.134220 3.828249 4.690620 5.418992 4.724367 2.442209 5.829099 6.782961 2.780495 1.390286 2.421662 0.000000 5.614814 7.320826 3.127937 4.574421 1.346032 2.211093 1.325058 3.303905 4.547446 5.133448 2.524838 3.875184 5.041772 6.566923 4.875153 3.972547 5.766944 5.014158 0.000000 3.984827 1.762067 4.988718 5.060177 5.057299 4.590786 5.906639 4.334847 5.524069 5.938477 5.120425 2.800078 6.825044 7.709024 2.392165 2.387745 1.388635 1.388128 5.807999 0.000000 5.524425 6.371352 4.574123 5.614278 2.095296 1.320768 1.362257 4.284435 6.001542 6.515289 3.491765 4.162366 6.774731 8.260606 4.706120 4.133764 5.192625 4.670883 2.102713 5.162656 0.000000 5.074191 6.478852 2.078520 2.769353 4.815226 5.660815 6.058504 2.701902 1.097186 2.162473 4.154299 3.007145 2.163226 2.788651 4.101493 3.019736 4.953649 4.091284 5.108711 4.929559 6.295956 0.000000 5.061311 8.626576 2.763088 2.082893 4.797332 5.959172 6.530343 2.925967 2.175516 1.095331 3.588058 4.245098 2.700627 3.246595 5.076405 5.061218 6.373039 6.360837 5.245282 6.906735 6.831005 3.060194 0.000000 4.643239 7.764969 3.233446 2.063419 5.553644 6.485790 7.333410 3.166778 2.200733 1.089957 4.345215 3.930764 3.144828 3.234082 4.541175 4.686534 5.650048 5.770286 6.168018 6.168313 7.435871 2.417937 1.790644 0.000000 2.771179 6.786051 3.325407 2.664255 2.067552 2.562121 4.225750 2.175122 4.342772 3.919122 1.086732 2.844146 5.495369 6.709639 3.070633 4.012544 4.318375 5.040631 3.332764 5.145254 3.799261 4.860392 4.113171 4.710340 0.000000 4.253370 7.875257 2.550750 2.627567 2.082217 3.282270 3.979576 2.140049 3.560148 3.295420 1.089654 3.478310 4.324128 5.616435 4.261658 4.384074 5.572747 5.667175 2.740184 6.148697 4.147994 4.395551 3.135584 4.307530 1.776046 0.000000 7.040389 8.254070 2.632815 4.385249 5.202297 6.295160 5.797964 3.992737 2.129510 3.490137 4.913758 4.725829 1.094432 2.165353 6.064843 4.453926 6.962399 5.593869 4.862915 6.742182 6.544084 2.480566 3.709051 4.076517 5.909979 4.765433 0.000000 6.777590 9.123146 2.628808 3.828014 4.997808 6.276012 5.969772 3.778171 2.134075 2.794556 4.400217 4.979120 1.095228 2.171842 6.222144 5.182413 7.365065 6.497222 4.793059 7.462650 6.708284 3.055302 2.491648 3.530225 5.335233 3.902285 1.763540 0.000000 7.437720 8.739436 4.115270 4.781162 7.009106 8.030561 8.025527 5.047707 2.781087 3.523357 6.320101 5.596296 2.180605 1.094644 6.648006 5.498042 7.458232 6.440107 7.021336 7.348582 8.538154 2.593722 3.894730 3.377791 7.097611 6.216125 2.534879 3.086364 0.000000 7.242842 9.611588 4.141037 4.324216 6.884798 8.045880 8.165724 4.919618 2.820203 2.884667 5.961947 5.856688 2.184717 1.094324 6.842610 6.142086 7.886923 7.279260 6.988738 8.061738 8.688529 3.189553 2.795523 2.753082 6.664143 5.607258 3.083781 2.524156 1.769761 0.000000 8.438131 10.127769 4.583405 5.509482 7.310309 8.493257 8.151141 5.713552 3.473928 4.157879 6.688149 6.586080 2.171092 1.093029 7.761743 6.542545 8.718303 7.637250 7.093561 8.644337 8.888963 3.776750 4.074289 4.278765 7.563635 6.318723 2.491707 2.522582 1.767440 1.765668 0.000000 4.910918 4.867054 2.313697 3.819505 3.479259 3.871554 4.075362 2.684282 3.031346 4.118426 3.658855 2.137521 3.926121 5.087678 3.367865 1.081686 3.857058 2.137101 3.618144 3.367251 4.163126 2.708160 4.898829 4.725665 4.388870 4.332421 3.590137 4.516602 4.959400 5.696809 5.841629 0.000000 2.788569 2.862162 5.841806 5.060881 5.554534 4.990722 6.882287 4.744735 6.330399 6.219982 5.284916 3.418444 7.802409 8.619205 2.152614 3.856833 1.081442 3.402580 6.647084 2.153894 5.909592 5.893389 7.114313 6.323014 4.874565 6.307603 7.988004 8.310984 8.350137 8.713644 9.650724 4.938464 0.000000 5.625516 2.879627 4.714849 5.669094 5.198432 4.955668 5.416016 4.679700 5.237152 6.165102 5.564707 3.419536 6.183354 7.097347 3.862762 2.153479 3.403419 1.082291 5.457432 2.154092 5.078733 4.570791 7.095433 6.513428 5.980520 6.455771 5.771688 6.908342 6.679331 7.718551 7.858643 2.468336 4.298689 0.000000 6.173154 8.058749 2.917940 4.590634 2.132035 3.237305 2.154674 3.465894 4.199257 4.859705 2.850283 4.326570 4.399468 5.920907 5.473631 4.410288 6.464719 5.578098 1.078432 6.490070 3.160632 4.901703 4.818657 5.928958 3.809653 2.696767 4.211041 4.006555 6.486776 6.363780 6.333803 3.856865 7.390264 5.972382 0.000000 6.084204 6.302901 5.561532 6.541646 3.136450 2.101320 2.155321 5.220934 6.965246 7.497959 4.479070 4.880195 7.763985 9.236145 5.238658 4.732836 5.479117 4.989000 3.144760 5.350405 1.079477 7.168396 7.864485 8.378385 4.651961 5.184555 7.477627 7.746043 9.454162 9.692803 9.867000 4.848061 6.090899 5.291169 4.174310 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3032629 0.1961035 0.1674568 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= 584 584 584 584 584 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 2012.9283762539 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 -0.0429247896 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 2011.8590947295 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 -0.0430204850 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 2014.4292882078 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 -0.0431650056 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 2014.2915335298 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 -0.0431628971 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 2014.7881582470 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 -0.0431425647 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 2015.7483305489 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 -0.0431596023 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 2016.2809024600 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 -0.0431814074 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 2015.7635574011 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 -0.0431701691 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 2015.8345044236 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 -0.0432003099 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 2015.8602803745 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 -0.0432137613 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 2016.1161181381 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 -0.0432360981 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 2016.8239758210 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 -0.0432782253 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 2017.8838859801 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 -0.0433274635 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 2018.2843722765 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 -0.0433376258 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 2018.1735514400 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 -0.0433310606 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 2018.2557625736 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 -0.0433421166 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 2018.4014744792 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 -0.0433545367 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 2018.5391284789 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 -0.0433692169 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 2018.6931107512 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 -0.0433797549 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= 2.24D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.79D-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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44788911609 -1777.64533434759 -0.197445231498 -1777.91211926072 -0.266784913129 -1777.92659018647 -0.014470925752 -1777.93812678142 -0.011536594950 -1777.93854035759 -0.000413576164 -1777.93858708510 -0.000046727516 -1777.93859032121 -0.000003236108 -1777.93859058152 -0.000000260306 -1777.93859060822 -0.000000026709 -1777.93859061015 -0.000000001927 -1777.93859061050 -0.000000000347 -1777.93859061067 -0.000000000168 -1777.93859061056 0.000000000108 -1777.93859061044 0.000000000118 -1777.93859061 15 1.772899098098e+03 -8.257990230218e+03 2.671148338847e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. -2.50983770e+00 -1.28537650e+00 -3.07542514e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 -0.000916839 -0.003316825 0.015166039 0.013956038 -0.003720059 -0.004614227 -0.001750367 0.011741070 -0.009337567 0.000873342 -0.009023159 0.011486588 -0.011446664 -0.004271299 0.002741838 0.014722564 -0.006134387 0.010461527 0.002208775 0.011631180 -0.009941066 0.010585082 0.005117753 0.001811173 -0.007210794 -0.006444763 -0.003799835 -0.012189941 -0.004615736 -0.000712118 -0.004780369 -0.000916688 0.008264569 -0.000045248 -0.000689864 -0.001117034 -0.000968805 0.002248526 -0.001720126 -0.003665515 -0.002218484 -0.000606916 0.001740153 0.000788687 -0.005303987 -0.002496625 0.001770492 -0.004422269 0.003535270 -0.002245892 0.002636751 -0.000122550 0.001398545 -0.004995523 -0.016227203 -0.000159960 -0.003630384 -0.006695976 0.001708573 0.002680029 0.015448822 0.008902724 -0.003247253 0.001613361 0.000414512 0.000540550 0.001113172 0.001699526 -0.000031128 0.001059927 -0.000651187 0.000005471 0.000730373 -0.001194569 -0.000720472 -0.000823377 -0.001480551 -0.002136340 0.001692045 0.000549787 -0.000993257 0.000801640 0.000833963 0.001455853 0.001171861 -0.001606556 -0.001340604 0.000064381 -0.000611794 0.002032180 -0.001751400 0.001136081 -0.001129443 -0.001747303 0.000566938 0.000673303 0.000310523 -0.000184639 0.000333101 0.000819341 -0.000001665 -0.000907290 -0.000187745 -0.001098397 0.000470757 0.000580052 0.000078119 -0.000052888 0.016227203 0.005302401 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.94346515520 -1777.94349779035 -0.000032635151 -1777.94349800699 -0.000000216639 -1777.94349816049 -0.000000153498 -1777.94349818402 -0.000000023532 -1777.94349818671 -0.000000002694 -1777.94349818686 -0.000000000141 -1777.94349818675 0.000000000102 -1777.94349818684 -0.000000000087 -1777.94349818680 0.000000000041 -1777.94349819 10 1.772219890232e+03 -8.222745447996e+03 2.653937172373e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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) PT149971.800S Sat Aug 28 13:01:41 2021 -2.38662417e+00 -1.46892033e+00 -3.11791267e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9434982 4.365E-9 1.11E-5 11.01679,-11.4493628,0.4325729,1.0177797,1.2726637,4.8654875 C01 [X(C14H15Cl2N3O2)] -2.5582663 -1.0367135 -0.5756858 0.000019137 -0.000006141 -0.000021663 -0.000016025 0.000001970 -0.000011525 0.000024867 0.000015812 0.000023385 -0.000016694 -0.000019097 0.000004703 0.000016730 0.000003194 -0.000010030 -0.000019481 0.000031374 -0.000004667 0.000005946 -0.000010153 0.000026119 0.000015781 0.000022436 -0.000012504 -0.000036341 -0.000026445 -0.000003761 0.000018799 0.000008484 0.000003527 0.000007924 -0.000007400 -0.000003021 0.000002721 -0.000005405 -0.000003078 0.000006782 0.000007177 0.000013305 -0.000009423 0.000005739 0.000005838 -0.000000949 -0.000010848 0.000001804 -0.000002729 0.000001549 -0.000005166 -0.000002013 -0.000003627 -0.000014255 -0.000009183 -0.000002008 -0.000002631 0.000007681 -0.000009674 0.000008924 0.000006812 -0.000005793 -0.000012081 0.000010558 -0.000020758 -0.000021692 -0.000006193 0.000003912 0.000004134 0.000002764 -0.000000554 0.000006028 -0.000001103 0.000000732 0.000001987 -0.000000810 -0.000000845 -0.000003312 0.000008616 0.000004857 0.000004177 -0.000007934 0.000005017 0.000008794 -0.000004269 0.000000296 0.000008719 -0.000009053 0.000006104 0.000008664 -0.000002519 0.000005730 0.000009313 -0.000005280 0.000004227 0.000013132 -0.000002322 0.000000420 -0.000003201 -0.000000053 -0.000002782 -0.000012503 -0.000008153 0.000001318 -0.000008195 0.000000765 0.000002070 0.000005521 0.000004645 -0.000000889 -0.000004788 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-BELVIS8 PAULAPLA Optimization etaconazole_RS CONF10 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_RS CONF10 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_RS/octanol/CONF10/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 1.7653 1.7621 1.412 1.4474 1.4283 1.4428 1.3609 1.4532 1.346 1.3208 1.3251 1.3623 1.541 1.5363 1.5231 1.516 1.0972 1.0953 1.09 1.0867 1.0897 1.4002 1.3978 1.5309 1.0944 1.0952 1.0946 1.0943 1.093 1.3923 1.3903 1.0817 1.3886 1.0814 1.3881 1.0823 1.0784 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 36 107.1581 108.5378 121.4517 109.5336 128.8008 102.755 102.9637 106.4674 107.1789 111.0794 108.4083 110.7307 112.7058 100.8304 109.3135 108.7612 116.4093 110.1741 110.7301 103.623 109.54 108.311 111.3236 113.7159 110.051 112.021 108.1164 109.1065 110.5435 107.6391 109.3831 124.0216 118.7945 117.1306 112.091 108.2437 108.5521 110.0213 110.4869 107.2967 111.2195 111.5685 110.5584 107.8974 107.7842 107.6497 122.1747 115.8595 121.961 122.3163 118.5502 119.1329 118.6786 120.4415 120.8786 118.4966 120.6291 120.8736 110.1486 122.7546 127.0968 118.9081 119.6802 121.4111 114.5963 121.8767 123.5261 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -26.6129 -142.4652 94.0193 36.3935 159.548 -79.4437 4.5112 119.5339 -116.345 17.7517 -101.1322 138.8239 175.6171 0.4891 -93.4718 28.5743 147.4483 80.6331 -157.3208 -38.4467 -0.5576 179.4575 -175.2233 4.7919 -0.275 179.4002 0.3605 -179.6554 -0.0447 -179.7138 -65.468 173.8837 54.4729 179.9751 59.3268 -60.084 57.0415 -63.6068 176.9824 -169.746 12.988 -51.6651 131.0688 69.9614 -107.3047 -32.3589 85.2893 -149.7171 -150.4567 -32.8085 92.1851 82.422 -159.9298 -34.9361 -179.8307 58.6465 -57.5111 -66.4805 171.9967 55.8391 60.3654 -61.1574 -177.315 0.9506 -178.2168 178.2586 -0.9088 178.2386 -1.4749 0.7845 -178.9289 -58.0695 62.4589 -177.7755 62.4274 -177.0443 -57.2786 -179.2813 -58.7529 61.0127 -178.7115 0.8673 0.5054 -179.9159 -0.258 -179.957 179.4538 -0.2452 179.7881 0.0617 0.2112 -179.5152 -179.907 -0.1827 -0.2088 179.5155 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00102 0.00229 0.00241 0.00350 0.00398 0.00650 0.00825 0.01039 0.01383 0.01737 0.01782 0.02090 0.02353 0.02446 0.02527 0.02720 0.02997 0.03525 0.03679 0.03697 0.03824 0.03869 0.04221 0.04380 0.04530 0.04561 0.04792 0.05013 0.05183 0.05794 0.05821 0.06835 0.07182 0.07309 0.08055 0.08649 0.09224 0.09931 0.10485 0.10876 0.11069 0.11359 0.11684 0.11832 0.12090 0.12125 0.12305 0.13360 0.13960 0.14400 0.15335 0.15457 0.15937 0.17233 0.18286 0.19034 0.19670 0.20310 0.20936 0.21648 0.22501 0.23164 0.23630 0.24037 0.24457 0.25287 0.25353 0.26071 0.27334 0.28680 0.28767 0.29914 0.30708 0.31643 0.32628 0.32829 0.32996 0.33174 0.33293 0.33513 0.33811 0.34195 0.34468 0.34540 0.35215 0.36010 0.36104 0.36292 0.36519 0.36895 0.37253 0.37724 0.38194 0.40313 0.43093 0.44383 0.45213 0.46470 0.49870 0.50329 0.51691 0.55576 Angle between quadratic step and forces= 68.21 degrees. 1 2 0.00022647 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 3.33600 3.32982 2.66831 2.73516 2.69909 2.72644 2.57179 2.74608 2.54363 2.49589 2.50400 2.57429 2.91214 2.90319 2.87824 2.86480 2.07338 2.06988 2.05972 2.05363 2.05915 2.64604 2.64139 2.89301 2.06818 2.06968 2.06858 2.06797 2.06553 2.63106 2.62726 2.04409 2.62414 2.04363 2.62318 2.04523 2.03794 2.03992 1.87026 1.89434 2.11973 1.91172 2.24800 1.79341 1.79706 1.85821 1.87062 1.93870 1.89208 1.93261 1.96709 1.75982 1.90788 1.89824 2.03173 1.92290 1.93261 1.80856 1.91183 1.89038 1.94296 1.98472 1.92075 1.95514 1.88699 1.90427 1.92935 1.87866 1.90910 2.16459 2.07335 2.04432 1.95636 1.88921 1.89459 1.92023 1.92836 1.87268 1.94115 1.94724 1.92961 1.88317 1.88119 1.87884 2.13235 2.02213 2.12862 2.13482 2.06909 2.07926 2.07133 2.10210 2.10973 2.06816 2.10538 2.10964 1.92246 2.14247 2.21826 2.07534 2.08881 2.11902 2.00008 2.12715 2.15594 -0.46448 -2.48649 1.64095 0.63519 2.78464 -1.38655 0.07874 2.08626 -2.03060 0.30983 -1.76509 2.42293 3.06510 0.00854 -1.63139 0.49872 2.57346 1.40731 -2.74577 -0.67102 -0.00973 3.13212 -3.05822 0.08363 -0.00480 3.13112 0.00629 -3.13558 -0.00078 -3.13660 -1.14263 3.03484 0.95073 3.14116 1.03545 -1.04866 0.99556 -1.11015 3.08893 -2.96263 0.22668 -0.90173 2.28758 1.22106 -1.87282 -0.56477 1.48858 -2.61306 -2.62597 -0.57262 1.60893 1.43854 -2.79130 -0.60975 -3.13864 1.02357 -1.00376 -1.16030 3.00191 0.97458 1.05358 -1.06740 -3.09473 0.01659 -3.11047 3.11120 -0.01586 3.11085 -0.02574 0.01369 -3.12290 -1.01350 1.09011 -3.10277 1.08956 -3.09001 -0.99970 -3.12905 -1.02543 1.06487 -3.11910 0.01514 0.00882 -3.14012 -0.00450 -3.14084 3.13206 -0.00428 3.13789 0.00108 0.00369 -3.13313 -3.13997 -0.00319 -0.00364 3.13314 -0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -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 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 -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 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00001 0.00000 0.00000 -0.00000 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0.00001 0.00009 0.00008 0.00007 -0.00010 -0.00007 -0.00010 -0.00004 -0.00008 -0.00004 -0.00000 -0.00003 -0.00001 -0.00021 -0.00012 -0.00016 -0.00010 -0.00014 -0.00027 -0.00020 -0.00024 0.00004 0.00007 0.00013 0.00016 0.00016 -0.00002 0.00005 0.00003 -0.00013 0.00005 -0.00005 -0.00012 -0.00013 -0.00003 -0.00010 -0.00010 -0.00004 -0.00011 -0.00012 0.00007 0.00014 0.00005 0.00012 0.00010 0.00017 0.00008 0.00013 0.00004 0.00011 0.00017 0.00008 0.00003 0.00008 -0.00001 -0.00030 -0.00030 -0.00032 -0.00034 -0.00033 -0.00036 -0.00025 -0.00024 -0.00026 -0.00001 0.00009 -0.00008 0.00002 -0.00009 -0.00007 -0.00003 -0.00001 0.00004 0.00002 0.00003 0.00004 0.00002 0.00003 0.00001 -0.00000 0.00000 0.00010 0.00004 0.00001 -0.00006 0.00000 0.00005 -0.00002 0.00003 -0.00007 -0.00003 0.00000 0.00003 0.00006 0.00003 0.00002 -0.00002 3.33592 3.32976 2.66825 2.73529 2.69919 2.72639 2.57174 2.74610 2.54361 2.49587 2.50399 2.57427 2.91214 2.90318 2.87821 2.86477 2.07337 2.06988 2.05973 2.05361 2.05915 2.64604 2.64139 2.89302 2.06817 2.06968 2.06857 2.06797 2.06552 2.63106 2.62725 2.04409 2.62412 2.04363 2.62318 2.04523 2.03794 2.03992 1.87032 1.89435 2.11979 1.91172 2.24794 1.79345 1.79708 1.85819 1.87058 1.93872 1.89212 1.93259 1.96711 1.75979 1.90785 1.89820 2.03178 1.92293 1.93262 1.80863 1.91185 1.89040 1.94295 1.98468 1.92072 1.95511 1.88703 1.90421 1.92939 1.87868 1.90907 2.16463 2.07331 2.04431 1.95636 1.88921 1.89463 1.92023 1.92832 1.87268 1.94115 1.94722 1.92962 1.88316 1.88119 1.87885 2.13239 2.02209 2.12861 2.13482 2.06911 2.07924 2.07135 2.10207 2.10974 2.06817 2.10536 2.10964 1.92244 2.14249 2.21826 2.07535 2.08882 2.11900 2.00004 2.12717 2.15595 -0.46439 -2.48641 1.64101 0.63509 2.78456 -1.38665 0.07870 2.08618 -2.03064 0.30982 -1.76512 2.42293 3.06489 0.00842 -1.63155 0.49862 2.57332 1.40705 -2.74597 -0.67126 -0.00969 3.13219 -3.05809 0.08379 -0.00464 3.13110 0.00634 -3.13555 -0.00092 -3.13655 -1.14268 3.03472 0.95060 3.14113 1.03535 -1.04877 0.99552 -1.11026 3.08881 -2.96255 0.22682 -0.90168 2.28770 1.22116 -1.87265 -0.56469 1.48871 -2.61301 -2.62585 -0.57245 1.60901 1.43856 -2.79122 -0.60976 -3.13894 1.02328 -1.00408 -1.16064 3.00158 0.97422 1.05333 -1.06764 -3.09500 0.01658 -3.11038 3.11112 -0.01584 3.11076 -0.02581 0.01367 -3.12291 -1.01347 1.09014 -3.10274 1.08960 -3.08998 -0.99967 -3.12904 -1.02544 1.06487 -3.11900 0.01517 0.00883 -3.14019 -0.00450 -3.14079 3.13204 -0.00425 3.13783 0.00104 0.00369 -3.13310 -3.13991 -0.00316 -0.00363 3.13312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.000860 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.964517e-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 1.7653 1.7621 1.412 1.4474 1.4283 1.4428 1.3609 1.4532 1.346 1.3208 1.3251 1.3623 1.541 1.5363 1.5231 1.516 1.0972 1.0953 1.09 1.0867 1.0897 1.4002 1.3978 1.5309 1.0944 1.0952 1.0946 1.0943 1.093 1.3923 1.3903 1.0817 1.3886 1.0814 1.3881 1.0823 1.0784 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 36 107.1581 108.5378 121.4517 109.5336 128.8008 102.755 102.9637 106.4674 107.1789 111.0794 108.4083 110.7307 112.7058 100.8304 109.3135 108.7612 116.4093 110.1741 110.7301 103.623 109.54 108.311 111.3236 113.7159 110.051 112.021 108.1164 109.1065 110.5435 107.6391 109.3831 124.0216 118.7945 117.1306 112.091 108.2437 108.5521 110.0213 110.4869 107.2967 111.2195 111.5685 110.5584 107.8974 107.7842 107.6497 122.1747 115.8595 121.961 122.3163 118.5502 119.1329 118.6786 120.4415 120.8786 118.4966 120.6291 120.8736 110.1486 122.7546 127.0968 118.9081 119.6802 121.4111 114.5963 121.8767 123.5261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -26.6129 -142.4652 94.0193 36.3935 159.548 -79.4437 4.5112 119.5339 -116.345 17.7517 -101.1322 138.8239 175.6171 0.4891 -93.4718 28.5743 147.4483 80.6331 -157.3208 -38.4467 -0.5576 179.4575 -175.2233 4.7919 -0.275 179.4002 0.3605 -179.6554 -0.0447 -179.7138 -65.468 173.8837 54.4729 179.9751 59.3268 -60.084 57.0415 -63.6068 176.9824 -169.746 12.988 -51.6651 131.0688 69.9614 -107.3047 -32.3589 85.2893 -149.7171 -150.4567 -32.8085 92.1851 82.422 -159.9298 -34.9361 -179.8307 58.6465 -57.5111 -66.4805 171.9967 55.8391 60.3654 -61.1574 -177.315 0.9506 -178.2168 178.2586 -0.9088 178.2386 -1.4749 0.7845 -178.9289 -58.0695 62.4589 -177.7755 62.4274 -177.0443 -57.2786 -179.2813 -58.7529 61.0127 -178.7115 0.8673 0.5054 -179.9159 -0.258 -179.957 179.4538 -0.2452 179.7881 0.0617 0.2112 -179.5152 -179.907 -0.1827 -0.2088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2018.6931107512 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 -0.0433797549 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.384373 0.000000 4.593478 6.700614 0.000000 3.049962 6.781629 2.275343 0.000000 4.322920 6.641530 2.896597 3.706587 0.000000 4.254264 5.980076 3.967444 4.548257 1.360931 0.000000 6.287186 7.206219 4.227344 5.698659 2.190047 2.257860 0.000000 3.207535 6.096792 1.412010 1.428296 2.483100 3.332148 4.346264 0.000000 5.073206 7.177643 1.447384 2.331642 4.308053 5.347936 5.646247 2.300984 0.000000 4.426708 7.629019 2.289805 1.442767 4.583052 5.613571 6.335716 2.330649 1.523096 0.000000 3.455072 6.827924 2.377802 2.409349 1.453163 2.455120 3.605316 1.541040 3.545790 3.408106 0.000000 2.776613 4.562120 2.431953 2.440020 2.987067 3.243840 4.546808 1.536300 3.156728 3.404251 2.561782 0.000000 6.551184 8.421373 2.417550 3.682343 5.161918 6.327199 6.134885 3.616484 1.515986 2.583027 4.577783 4.557935 0.000000 7.400123 9.218585 3.789501 4.514976 6.615608 7.754138 7.657371 4.801276 2.527362 3.161806 5.891551 5.629687 1.530916 0.000000 1.765335 4.012428 3.753287 3.031590 3.768555 3.637890 5.408020 2.593843 4.333635 4.230048 3.275962 1.400223 5.808915 6.748599 0.000000 4.045069 4.015844 2.734125 3.578666 3.476103 3.612205 4.386947 2.526386 3.427283 4.183979 3.524494 1.397765 4.599926 5.678480 2.387343 0.000000 2.683092 2.720083 4.864601 4.362640 4.756669 4.315077 6.043357 3.873525 5.397203 5.454561 4.540169 2.441936 6.836571 7.712785 1.392297 2.775410 0.000000 4.543501 2.730215 4.118090 4.765028 4.523861 4.291903 5.134220 3.828249 4.690620 5.418992 4.724367 2.442209 5.829099 6.782961 2.780495 1.390286 2.421662 0.000000 5.614814 7.320826 3.127937 4.574421 1.346032 2.211093 1.325058 3.303905 4.547446 5.133448 2.524838 3.875184 5.041772 6.566923 4.875153 3.972547 5.766944 5.014158 0.000000 3.984827 1.762067 4.988718 5.060177 5.057299 4.590786 5.906639 4.334847 5.524069 5.938477 5.120425 2.800078 6.825044 7.709024 2.392165 2.387745 1.388635 1.388128 5.807999 0.000000 5.524425 6.371352 4.574123 5.614278 2.095296 1.320768 1.362257 4.284435 6.001542 6.515289 3.491765 4.162366 6.774731 8.260606 4.706120 4.133764 5.192625 4.670883 2.102713 5.162656 0.000000 5.074191 6.478852 2.078520 2.769353 4.815226 5.660815 6.058504 2.701902 1.097186 2.162473 4.154299 3.007145 2.163226 2.788651 4.101493 3.019736 4.953649 4.091284 5.108711 4.929559 6.295956 0.000000 5.061311 8.626576 2.763088 2.082893 4.797332 5.959172 6.530343 2.925967 2.175516 1.095331 3.588058 4.245098 2.700627 3.246595 5.076405 5.061218 6.373039 6.360837 5.245282 6.906735 6.831005 3.060194 0.000000 4.643239 7.764969 3.233446 2.063419 5.553644 6.485790 7.333410 3.166778 2.200733 1.089957 4.345215 3.930764 3.144828 3.234082 4.541175 4.686534 5.650048 5.770286 6.168018 6.168313 7.435871 2.417937 1.790644 0.000000 2.771179 6.786051 3.325407 2.664255 2.067552 2.562121 4.225750 2.175122 4.342772 3.919122 1.086732 2.844146 5.495369 6.709639 3.070633 4.012544 4.318375 5.040631 3.332764 5.145254 3.799261 4.860392 4.113171 4.710340 0.000000 4.253370 7.875257 2.550750 2.627567 2.082217 3.282270 3.979576 2.140049 3.560148 3.295420 1.089654 3.478310 4.324128 5.616435 4.261658 4.384074 5.572747 5.667175 2.740184 6.148697 4.147994 4.395551 3.135584 4.307530 1.776046 0.000000 7.040389 8.254070 2.632815 4.385249 5.202297 6.295160 5.797964 3.992737 2.129510 3.490137 4.913758 4.725829 1.094432 2.165353 6.064843 4.453926 6.962399 5.593869 4.862915 6.742182 6.544084 2.480566 3.709051 4.076517 5.909979 4.765433 0.000000 6.777590 9.123146 2.628808 3.828014 4.997808 6.276012 5.969772 3.778171 2.134075 2.794556 4.400217 4.979120 1.095228 2.171842 6.222144 5.182413 7.365065 6.497222 4.793059 7.462650 6.708284 3.055302 2.491648 3.530225 5.335233 3.902285 1.763540 0.000000 7.437720 8.739436 4.115270 4.781162 7.009106 8.030561 8.025527 5.047707 2.781087 3.523357 6.320101 5.596296 2.180605 1.094644 6.648006 5.498042 7.458232 6.440107 7.021336 7.348582 8.538154 2.593722 3.894730 3.377791 7.097611 6.216125 2.534879 3.086364 0.000000 7.242842 9.611588 4.141037 4.324216 6.884798 8.045880 8.165724 4.919618 2.820203 2.884667 5.961947 5.856688 2.184717 1.094324 6.842610 6.142086 7.886923 7.279260 6.988738 8.061738 8.688529 3.189553 2.795523 2.753082 6.664143 5.607258 3.083781 2.524156 1.769761 0.000000 8.438131 10.127769 4.583405 5.509482 7.310309 8.493257 8.151141 5.713552 3.473928 4.157879 6.688149 6.586080 2.171092 1.093029 7.761743 6.542545 8.718303 7.637250 7.093561 8.644337 8.888963 3.776750 4.074289 4.278765 7.563635 6.318723 2.491707 2.522582 1.767440 1.765668 0.000000 4.910918 4.867054 2.313697 3.819505 3.479259 3.871554 4.075362 2.684282 3.031346 4.118426 3.658855 2.137521 3.926121 5.087678 3.367865 1.081686 3.857058 2.137101 3.618144 3.367251 4.163126 2.708160 4.898829 4.725665 4.388870 4.332421 3.590137 4.516602 4.959400 5.696809 5.841629 0.000000 2.788569 2.862162 5.841806 5.060881 5.554534 4.990722 6.882287 4.744735 6.330399 6.219982 5.284916 3.418444 7.802409 8.619205 2.152614 3.856833 1.081442 3.402580 6.647084 2.153894 5.909592 5.893389 7.114313 6.323014 4.874565 6.307603 7.988004 8.310984 8.350137 8.713644 9.650724 4.938464 0.000000 5.625516 2.879627 4.714849 5.669094 5.198432 4.955668 5.416016 4.679700 5.237152 6.165102 5.564707 3.419536 6.183354 7.097347 3.862762 2.153479 3.403419 1.082291 5.457432 2.154092 5.078733 4.570791 7.095433 6.513428 5.980520 6.455771 5.771688 6.908342 6.679331 7.718551 7.858643 2.468336 4.298689 0.000000 6.173154 8.058749 2.917940 4.590634 2.132035 3.237305 2.154674 3.465894 4.199257 4.859705 2.850283 4.326570 4.399468 5.920907 5.473631 4.410288 6.464719 5.578098 1.078432 6.490070 3.160632 4.901703 4.818657 5.928958 3.809653 2.696767 4.211041 4.006555 6.486776 6.363780 6.333803 3.856865 7.390264 5.972382 0.000000 6.084204 6.302901 5.561532 6.541646 3.136450 2.101320 2.155321 5.220934 6.965246 7.497959 4.479070 4.880195 7.763985 9.236145 5.238658 4.732836 5.479117 4.989000 3.144760 5.350405 1.079477 7.168396 7.864485 8.378385 4.651961 5.184555 7.477627 7.746043 9.454162 9.692803 9.867000 4.848061 6.090899 5.291169 4.174310 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3032629 0.1961035 0.1674568 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= 2.24D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.79D-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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94349818689 -1777.94349819 1 1.772219890532e+03 -8.222745446422e+03 2.653937170499e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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= 4246732800 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= 810000000 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= 2.22D+02 6.33D+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= 3.79D+01 1.05D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.30D-01 4.14D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.14D-03 3.88D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 6.65D-06 2.01D-04. 98 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.48D-08 1.01D-05. 48 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.27D-11 3.37D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 2.79D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 689 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.728 -7.704 229.642 -10.152 -14.506 288.600 350.018 -13.881 249.237 -8.716 -21.153 342.083 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79064.800S Sat Aug 28 13:57:05 2021 -2.38662424e+00 -1.46892026e+00 -3.11791181e-01 3.21727555e+02 -7.70426884e+00 2.29642160e+02 -1.01515987e+01 -1.45061842e+01 2.88600354e+02 -5.1900 -0.0008 0.0010 0.0014 5.3014 7.4237 20.3114 27.1460 41.1000 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 19.7672 27.1434 41.0579 54.9198 62.8360 85.3028 93.8796 116.2003 145.4502 171.2213 174.7574 190.7404 206.5070 236.3701 242.4025 259.4891 301.0534 334.7555 365.7821 401.1694 405.3177 421.0660 456.2465 463.9055 502.8398 554.8173 567.8824 622.0929 630.4274 665.1878 682.6270 691.4706 738.4773 742.5249 770.0468 801.4951 812.2661 840.5158 880.3862 883.3359 889.7278 904.7240 911.3544 947.1269 969.0227 981.4012 984.0311 1001.5712 1020.0410 1027.0619 1031.9971 1050.7700 1080.2817 1088.0585 1117.3510 1142.0438 1152.1638 1160.6190 1164.4190 1186.0604 1196.5183 1227.3223 1236.4851 1250.5589 1286.6126 1288.4008 1289.7543 1308.0647 1332.4025 1338.0557 1353.0482 1379.7385 1384.2061 1390.6731 1406.9185 1411.9310 1425.4382 1463.7785 1479.4228 1479.9639 1489.7626 1494.5457 1498.8799 1507.4536 1532.7066 1593.4681 1620.1706 3013.7530 3021.9047 3027.7226 3032.0649 3062.7541 3086.5744 3091.8858 3101.4487 3117.6590 3170.2098 3201.5796 3213.9686 3215.1607 3247.8593 3264.6245 7.0562 5.3881 7.1705 5.8810 5.0205 3.5133 2.9824 2.5430 5.6693 5.9629 5.8509 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1.459 0.943 22 0.784 1.424 0.888 23 0.814 1.347 0.777 24 0.821 1.330 0.755 25 0.858 1.244 0.651 26 0.910 1.129 0.534 27 0.924 1.101 0.508 0.131145e+24 23.117752 53.230590 0.648640e+08 7.812004 17.987804 0.100000e+01 0.000000 0.000000 0.232479e+09 8.366383 19.264310 0.869690e+07 6.939364 15.978477 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9434982 1.959E-9 1.11E-5 0.277957 0.2970444 -1777.6464538 -1777.6455096 -1777.7158007 11.0167898,-11.449363,0.4325732,1.017782,1.2726629,4.865488 C01 [X(C14H15Cl2N3O2)] -2.5582664 -1.0367134 -0.5756857 -0.1023946 0.0303329 0.087703 0.0110868 -0.1348655 0.14291 0.1567149 0.1507819 -1.0163741 -0.9106329 0.2925824 0.3563221 0.2917404 -0.1917001 -0.1112499 0.3363881 -0.1047604 -0.2848503 -1.4131463 -0.2589594 -0.3373664 -0.3296579 -0.8878564 -0.1117412 -0.4441472 -0.0916851 -0.9088128 -1.5519268 -0.3719551 0.0716311 -0.4558116 -0.8293159 0.1463263 -0.063044 0.0446951 -0.7416663 -0.1880887 -0.351164 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318.433248|-17.2511219|240.2531979|-14.7737452|-22.4326455|281.2836233 0.000019139 -0.000006145 -0.000021660 -0.000016027 0.000001970 -0.000011523 0.000024871 0.000015818 0.000023383 -0.000016698 -0.000019091 0.000004692 0.000016732 0.000003191 -0.000010023 -0.000019484 0.000031382 -0.000004673 0.000005963 -0.000010146 0.000026115 0.000015786 0.000022423 -0.000012486 -0.000036348 -0.000026455 -0.000003762 0.000018803 0.000008488 0.000003533 0.000007922 -0.000007402 -0.000003026 0.000002729 -0.000005403 -0.000003094 0.000006785 0.000007181 0.000013305 -0.000009424 0.000005739 0.000005838 -0.000000967 -0.000010838 0.000001798 -0.000002735 0.000001548 -0.000005147 -0.000002017 -0.000003628 -0.000014244 -0.000009201 -0.000001998 -0.000002634 0.000007673 -0.000009683 0.000008930 0.000006838 -0.000005798 -0.000012097 0.000010561 -0.000020759 -0.000021691 -0.000006192 0.000003913 0.000004133 0.000002764 -0.000000556 0.000006025 -0.000001104 0.000000732 0.000001986 -0.000000810 -0.000000845 -0.000003313 0.000008617 0.000004857 0.000004177 -0.000007934 0.000005017 0.000008793 -0.000004269 0.000000296 0.000008720 -0.000009052 0.000006103 0.000008663 -0.000002519 0.000005730 0.000009313 -0.000005281 0.000004227 0.000013132 -0.000002318 0.000000418 -0.000003199 -0.000000048 -0.000002785 -0.000012500 -0.000008151 0.000001318 -0.000008196 0.000000758 0.000002070 0.000005519 0.000004640 -0.000000890 -0.000004789 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 28-Aug-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_RS/octanol/CONF10 #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_RS CONF10 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 2018.6931107512 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 -0.0433797549 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.384373 0.000000 4.593478 6.700614 0.000000 3.049962 6.781629 2.275343 0.000000 4.322920 6.641530 2.896597 3.706587 0.000000 4.254264 5.980076 3.967444 4.548257 1.360931 0.000000 6.287186 7.206219 4.227344 5.698659 2.190047 2.257860 0.000000 3.207535 6.096792 1.412010 1.428296 2.483100 3.332148 4.346264 0.000000 5.073206 7.177643 1.447384 2.331642 4.308053 5.347936 5.646247 2.300984 0.000000 4.426708 7.629019 2.289805 1.442767 4.583052 5.613571 6.335716 2.330649 1.523096 0.000000 3.455072 6.827924 2.377802 2.409349 1.453163 2.455120 3.605316 1.541040 3.545790 3.408106 0.000000 2.776613 4.562120 2.431953 2.440020 2.987067 3.243840 4.546808 1.536300 3.156728 3.404251 2.561782 0.000000 6.551184 8.421373 2.417550 3.682343 5.161918 6.327199 6.134885 3.616484 1.515986 2.583027 4.577783 4.557935 0.000000 7.400123 9.218585 3.789501 4.514976 6.615608 7.754138 7.657371 4.801276 2.527362 3.161806 5.891551 5.629687 1.530916 0.000000 1.765335 4.012428 3.753287 3.031590 3.768555 3.637890 5.408020 2.593843 4.333635 4.230048 3.275962 1.400223 5.808915 6.748599 0.000000 4.045069 4.015844 2.734125 3.578666 3.476103 3.612205 4.386947 2.526386 3.427283 4.183979 3.524494 1.397765 4.599926 5.678480 2.387343 0.000000 2.683092 2.720083 4.864601 4.362640 4.756669 4.315077 6.043357 3.873525 5.397203 5.454561 4.540169 2.441936 6.836571 7.712785 1.392297 2.775410 0.000000 4.543501 2.730215 4.118090 4.765028 4.523861 4.291903 5.134220 3.828249 4.690620 5.418992 4.724367 2.442209 5.829099 6.782961 2.780495 1.390286 2.421662 0.000000 5.614814 7.320826 3.127937 4.574421 1.346032 2.211093 1.325058 3.303905 4.547446 5.133448 2.524838 3.875184 5.041772 6.566923 4.875153 3.972547 5.766944 5.014158 0.000000 3.984827 1.762067 4.988718 5.060177 5.057299 4.590786 5.906639 4.334847 5.524069 5.938477 5.120425 2.800078 6.825044 7.709024 2.392165 2.387745 1.388635 1.388128 5.807999 0.000000 5.524425 6.371352 4.574123 5.614278 2.095296 1.320768 1.362257 4.284435 6.001542 6.515289 3.491765 4.162366 6.774731 8.260606 4.706120 4.133764 5.192625 4.670883 2.102713 5.162656 0.000000 5.074191 6.478852 2.078520 2.769353 4.815226 5.660815 6.058504 2.701902 1.097186 2.162473 4.154299 3.007145 2.163226 2.788651 4.101493 3.019736 4.953649 4.091284 5.108711 4.929559 6.295956 0.000000 5.061311 8.626576 2.763088 2.082893 4.797332 5.959172 6.530343 2.925967 2.175516 1.095331 3.588058 4.245098 2.700627 3.246595 5.076405 5.061218 6.373039 6.360837 5.245282 6.906735 6.831005 3.060194 0.000000 4.643239 7.764969 3.233446 2.063419 5.553644 6.485790 7.333410 3.166778 2.200733 1.089957 4.345215 3.930764 3.144828 3.234082 4.541175 4.686534 5.650048 5.770286 6.168018 6.168313 7.435871 2.417937 1.790644 0.000000 2.771179 6.786051 3.325407 2.664255 2.067552 2.562121 4.225750 2.175122 4.342772 3.919122 1.086732 2.844146 5.495369 6.709639 3.070633 4.012544 4.318375 5.040631 3.332764 5.145254 3.799261 4.860392 4.113171 4.710340 0.000000 4.253370 7.875257 2.550750 2.627567 2.082217 3.282270 3.979576 2.140049 3.560148 3.295420 1.089654 3.478310 4.324128 5.616435 4.261658 4.384074 5.572747 5.667175 2.740184 6.148697 4.147994 4.395551 3.135584 4.307530 1.776046 0.000000 7.040389 8.254070 2.632815 4.385249 5.202297 6.295160 5.797964 3.992737 2.129510 3.490137 4.913758 4.725829 1.094432 2.165353 6.064843 4.453926 6.962399 5.593869 4.862915 6.742182 6.544084 2.480566 3.709051 4.076517 5.909979 4.765433 0.000000 6.777590 9.123146 2.628808 3.828014 4.997808 6.276012 5.969772 3.778171 2.134075 2.794556 4.400217 4.979120 1.095228 2.171842 6.222144 5.182413 7.365065 6.497222 4.793059 7.462650 6.708284 3.055302 2.491648 3.530225 5.335233 3.902285 1.763540 0.000000 7.437720 8.739436 4.115270 4.781162 7.009106 8.030561 8.025527 5.047707 2.781087 3.523357 6.320101 5.596296 2.180605 1.094644 6.648006 5.498042 7.458232 6.440107 7.021336 7.348582 8.538154 2.593722 3.894730 3.377791 7.097611 6.216125 2.534879 3.086364 0.000000 7.242842 9.611588 4.141037 4.324216 6.884798 8.045880 8.165724 4.919618 2.820203 2.884667 5.961947 5.856688 2.184717 1.094324 6.842610 6.142086 7.886923 7.279260 6.988738 8.061738 8.688529 3.189553 2.795523 2.753082 6.664143 5.607258 3.083781 2.524156 1.769761 0.000000 8.438131 10.127769 4.583405 5.509482 7.310309 8.493257 8.151141 5.713552 3.473928 4.157879 6.688149 6.586080 2.171092 1.093029 7.761743 6.542545 8.718303 7.637250 7.093561 8.644337 8.888963 3.776750 4.074289 4.278765 7.563635 6.318723 2.491707 2.522582 1.767440 1.765668 0.000000 4.910918 4.867054 2.313697 3.819505 3.479259 3.871554 4.075362 2.684282 3.031346 4.118426 3.658855 2.137521 3.926121 5.087678 3.367865 1.081686 3.857058 2.137101 3.618144 3.367251 4.163126 2.708160 4.898829 4.725665 4.388870 4.332421 3.590137 4.516602 4.959400 5.696809 5.841629 0.000000 2.788569 2.862162 5.841806 5.060881 5.554534 4.990722 6.882287 4.744735 6.330399 6.219982 5.284916 3.418444 7.802409 8.619205 2.152614 3.856833 1.081442 3.402580 6.647084 2.153894 5.909592 5.893389 7.114313 6.323014 4.874565 6.307603 7.988004 8.310984 8.350137 8.713644 9.650724 4.938464 0.000000 5.625516 2.879627 4.714849 5.669094 5.198432 4.955668 5.416016 4.679700 5.237152 6.165102 5.564707 3.419536 6.183354 7.097347 3.862762 2.153479 3.403419 1.082291 5.457432 2.154092 5.078733 4.570791 7.095433 6.513428 5.980520 6.455771 5.771688 6.908342 6.679331 7.718551 7.858643 2.468336 4.298689 0.000000 6.173154 8.058749 2.917940 4.590634 2.132035 3.237305 2.154674 3.465894 4.199257 4.859705 2.850283 4.326570 4.399468 5.920907 5.473631 4.410288 6.464719 5.578098 1.078432 6.490070 3.160632 4.901703 4.818657 5.928958 3.809653 2.696767 4.211041 4.006555 6.486776 6.363780 6.333803 3.856865 7.390264 5.972382 0.000000 6.084204 6.302901 5.561532 6.541646 3.136450 2.101320 2.155321 5.220934 6.965246 7.497959 4.479070 4.880195 7.763985 9.236145 5.238658 4.732836 5.479117 4.989000 3.144760 5.350405 1.079477 7.168396 7.864485 8.378385 4.651961 5.184555 7.477627 7.746043 9.454162 9.692803 9.867000 4.848061 6.090899 5.291169 4.174310 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3032629 0.1961035 0.1674568 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= 2.24D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.79D-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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94349818708 -1777.94349819 1 1.772219890199e+03 -8.222745446178e+03 2.653937170588e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. PT844S Sat Aug 28 13:57:49 2021 GINC-BELVIS8 PAULAPLA 28-Aug-2021 0 Wavefunction etaconazole_RS CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9434982 RMSD=2.810e-09 Dipole=-2.5582662,-1.0367135,-0.575686 Quadrupole=11.0167908,-11.4493628,0.432572,1.0177778,1.2726637,4.8654873 PG=C01 [X(C14H15Cl2N3O2)] 0 0.832102089 -1.3609877779 2.5860039602 0 4.125072232 -1.8459899293 -1.6463231728 0 -2.0667112606 0.438994782 -0.4892175482 0 -1.9079716017 -0.9383320566 1.3149321616 0 -0.3630362863 2.3920293632 0.8043910233 0 0.9839917323 2.5495576943 0.9176739 0 0.1316430947 4.0494234659 -0.5389781774 0 -1.2178497324 0.0717503526 0.5777116724 0 -2.9076229667 -0.7030139068 -0.7783606796 0 -3.1343470117 -1.2537182549 0.6234751126 0 -1.0594821065 1.3105821704 1.4804954243 0 0.1267709999 -0.4581841879 0.0567684589 0 -4.1409756804 -0.2403347236 -1.5286823487 0 -5.0802250281 -1.4017667794 -1.8642258691 0 1.085731723 -1.0864628187 0.8606876137 0 0.4526088596 -0.261150976 -1.2881312447 0 2.3069313855 -1.5183189764 0.3501352889 0 1.6639338242 -0.6781759175 -1.8282033101 0 -0.8489710535 3.2899074933 -0.0728114993 0 2.5790577301 -1.3069304062 -0.9950669144 0 1.2299901945 3.5551115369 0.0974450963 0 -2.3342465866 -1.4204845695 -1.3786034859 0 -3.9731023856 -0.7517932295 1.1177524242 0 -3.275734413 -2.3340763627 0.6524973896 0 -0.5019764775 1.0590800837 2.3787834443 0 -2.0581712746 1.6474032788 1.7571128228 0 -3.816318353 0.2566502775 -2.4481306102 0 -4.6591395324 0.5079906383 -0.9195511636 0 -4.5703600626 -2.1634372047 -2.4626754151 0 -5.4618644818 -1.8847912168 -0.959469308 0 -5.9400028422 -1.0466023172 -2.4381191849 0 -0.2643982578 0.2378846445 -1.9260249624 0 3.0293638118 -2.0021517928 0.9931861672 0 1.8882523169 -0.5109096174 -2.8736974744 0 -1.8947325904 3.3475008784 -0.3298730914 0 2.2264072406 3.9461339041 -0.042286541 Gaussian 16 28-Aug-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_RS/octanol/CONF10 #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_RS CONF10 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 2018.6931107512 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 -0.0433797549 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.384373 0.000000 4.593478 6.700614 0.000000 3.049962 6.781629 2.275343 0.000000 4.322920 6.641530 2.896597 3.706587 0.000000 4.254264 5.980076 3.967444 4.548257 1.360931 0.000000 6.287186 7.206219 4.227344 5.698659 2.190047 2.257860 0.000000 3.207535 6.096792 1.412010 1.428296 2.483100 3.332148 4.346264 0.000000 5.073206 7.177643 1.447384 2.331642 4.308053 5.347936 5.646247 2.300984 0.000000 4.426708 7.629019 2.289805 1.442767 4.583052 5.613571 6.335716 2.330649 1.523096 0.000000 3.455072 6.827924 2.377802 2.409349 1.453163 2.455120 3.605316 1.541040 3.545790 3.408106 0.000000 2.776613 4.562120 2.431953 2.440020 2.987067 3.243840 4.546808 1.536300 3.156728 3.404251 2.561782 0.000000 6.551184 8.421373 2.417550 3.682343 5.161918 6.327199 6.134885 3.616484 1.515986 2.583027 4.577783 4.557935 0.000000 7.400123 9.218585 3.789501 4.514976 6.615608 7.754138 7.657371 4.801276 2.527362 3.161806 5.891551 5.629687 1.530916 0.000000 1.765335 4.012428 3.753287 3.031590 3.768555 3.637890 5.408020 2.593843 4.333635 4.230048 3.275962 1.400223 5.808915 6.748599 0.000000 4.045069 4.015844 2.734125 3.578666 3.476103 3.612205 4.386947 2.526386 3.427283 4.183979 3.524494 1.397765 4.599926 5.678480 2.387343 0.000000 2.683092 2.720083 4.864601 4.362640 4.756669 4.315077 6.043357 3.873525 5.397203 5.454561 4.540169 2.441936 6.836571 7.712785 1.392297 2.775410 0.000000 4.543501 2.730215 4.118090 4.765028 4.523861 4.291903 5.134220 3.828249 4.690620 5.418992 4.724367 2.442209 5.829099 6.782961 2.780495 1.390286 2.421662 0.000000 5.614814 7.320826 3.127937 4.574421 1.346032 2.211093 1.325058 3.303905 4.547446 5.133448 2.524838 3.875184 5.041772 6.566923 4.875153 3.972547 5.766944 5.014158 0.000000 3.984827 1.762067 4.988718 5.060177 5.057299 4.590786 5.906639 4.334847 5.524069 5.938477 5.120425 2.800078 6.825044 7.709024 2.392165 2.387745 1.388635 1.388128 5.807999 0.000000 5.524425 6.371352 4.574123 5.614278 2.095296 1.320768 1.362257 4.284435 6.001542 6.515289 3.491765 4.162366 6.774731 8.260606 4.706120 4.133764 5.192625 4.670883 2.102713 5.162656 0.000000 5.074191 6.478852 2.078520 2.769353 4.815226 5.660815 6.058504 2.701902 1.097186 2.162473 4.154299 3.007145 2.163226 2.788651 4.101493 3.019736 4.953649 4.091284 5.108711 4.929559 6.295956 0.000000 5.061311 8.626576 2.763088 2.082893 4.797332 5.959172 6.530343 2.925967 2.175516 1.095331 3.588058 4.245098 2.700627 3.246595 5.076405 5.061218 6.373039 6.360837 5.245282 6.906735 6.831005 3.060194 0.000000 4.643239 7.764969 3.233446 2.063419 5.553644 6.485790 7.333410 3.166778 2.200733 1.089957 4.345215 3.930764 3.144828 3.234082 4.541175 4.686534 5.650048 5.770286 6.168018 6.168313 7.435871 2.417937 1.790644 0.000000 2.771179 6.786051 3.325407 2.664255 2.067552 2.562121 4.225750 2.175122 4.342772 3.919122 1.086732 2.844146 5.495369 6.709639 3.070633 4.012544 4.318375 5.040631 3.332764 5.145254 3.799261 4.860392 4.113171 4.710340 0.000000 4.253370 7.875257 2.550750 2.627567 2.082217 3.282270 3.979576 2.140049 3.560148 3.295420 1.089654 3.478310 4.324128 5.616435 4.261658 4.384074 5.572747 5.667175 2.740184 6.148697 4.147994 4.395551 3.135584 4.307530 1.776046 0.000000 7.040389 8.254070 2.632815 4.385249 5.202297 6.295160 5.797964 3.992737 2.129510 3.490137 4.913758 4.725829 1.094432 2.165353 6.064843 4.453926 6.962399 5.593869 4.862915 6.742182 6.544084 2.480566 3.709051 4.076517 5.909979 4.765433 0.000000 6.777590 9.123146 2.628808 3.828014 4.997808 6.276012 5.969772 3.778171 2.134075 2.794556 4.400217 4.979120 1.095228 2.171842 6.222144 5.182413 7.365065 6.497222 4.793059 7.462650 6.708284 3.055302 2.491648 3.530225 5.335233 3.902285 1.763540 0.000000 7.437720 8.739436 4.115270 4.781162 7.009106 8.030561 8.025527 5.047707 2.781087 3.523357 6.320101 5.596296 2.180605 1.094644 6.648006 5.498042 7.458232 6.440107 7.021336 7.348582 8.538154 2.593722 3.894730 3.377791 7.097611 6.216125 2.534879 3.086364 0.000000 7.242842 9.611588 4.141037 4.324216 6.884798 8.045880 8.165724 4.919618 2.820203 2.884667 5.961947 5.856688 2.184717 1.094324 6.842610 6.142086 7.886923 7.279260 6.988738 8.061738 8.688529 3.189553 2.795523 2.753082 6.664143 5.607258 3.083781 2.524156 1.769761 0.000000 8.438131 10.127769 4.583405 5.509482 7.310309 8.493257 8.151141 5.713552 3.473928 4.157879 6.688149 6.586080 2.171092 1.093029 7.761743 6.542545 8.718303 7.637250 7.093561 8.644337 8.888963 3.776750 4.074289 4.278765 7.563635 6.318723 2.491707 2.522582 1.767440 1.765668 0.000000 4.910918 4.867054 2.313697 3.819505 3.479259 3.871554 4.075362 2.684282 3.031346 4.118426 3.658855 2.137521 3.926121 5.087678 3.367865 1.081686 3.857058 2.137101 3.618144 3.367251 4.163126 2.708160 4.898829 4.725665 4.388870 4.332421 3.590137 4.516602 4.959400 5.696809 5.841629 0.000000 2.788569 2.862162 5.841806 5.060881 5.554534 4.990722 6.882287 4.744735 6.330399 6.219982 5.284916 3.418444 7.802409 8.619205 2.152614 3.856833 1.081442 3.402580 6.647084 2.153894 5.909592 5.893389 7.114313 6.323014 4.874565 6.307603 7.988004 8.310984 8.350137 8.713644 9.650724 4.938464 0.000000 5.625516 2.879627 4.714849 5.669094 5.198432 4.955668 5.416016 4.679700 5.237152 6.165102 5.564707 3.419536 6.183354 7.097347 3.862762 2.153479 3.403419 1.082291 5.457432 2.154092 5.078733 4.570791 7.095433 6.513428 5.980520 6.455771 5.771688 6.908342 6.679331 7.718551 7.858643 2.468336 4.298689 0.000000 6.173154 8.058749 2.917940 4.590634 2.132035 3.237305 2.154674 3.465894 4.199257 4.859705 2.850283 4.326570 4.399468 5.920907 5.473631 4.410288 6.464719 5.578098 1.078432 6.490070 3.160632 4.901703 4.818657 5.928958 3.809653 2.696767 4.211041 4.006555 6.486776 6.363780 6.333803 3.856865 7.390264 5.972382 0.000000 6.084204 6.302901 5.561532 6.541646 3.136450 2.101320 2.155321 5.220934 6.965246 7.497959 4.479070 4.880195 7.763985 9.236145 5.238658 4.732836 5.479117 4.989000 3.144760 5.350405 1.079477 7.168396 7.864485 8.378385 4.651961 5.184555 7.477627 7.746043 9.454162 9.692803 9.867000 4.848061 6.090899 5.291169 4.174310 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3032629 0.1961035 0.1674568 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= 2.24D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.79D-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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94349818708 -1777.94349819 1 1.772219890199e+03 -8.222745446178e+03 2.653937170588e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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 5.0030 247.82 0.0021 0.000 83 86 0.10401 84 86 -0.41718 85 87 0.54679 -1777.75964004 2 Singlet-A 5.4502 227.48 0.0973 0.000 83 86 0.36587 84 87 0.20952 85 86 0.55249 3 Singlet-A 5.5165 224.75 0.0455 0.000 82 86 0.12249 83 86 0.55422 84 86 0.19782 84 87 -0.19301 85 86 -0.30815 4 Singlet-A 5.6137 220.86 0.0046 0.000 83 87 0.65829 84 87 0.21360 5 Singlet-A 5.7417 215.94 0.0015 0.000 85 88 0.34176 85 89 0.60086 6 Singlet-A 5.9422 208.65 0.2614 0.000 82 86 0.42904 82 87 -0.13139 83 86 -0.17369 83 87 -0.10507 84 86 0.34495 84 87 0.14474 85 87 0.28262 7 Singlet-A 5.9927 206.89 0.0957 0.000 82 86 0.29564 82 87 0.29077 83 87 -0.12186 84 86 -0.20926 84 87 0.35894 85 86 -0.14982 85 87 -0.19287 85 88 -0.20377 85 89 0.12805 8 Singlet-A 6.0130 206.19 0.0512 0.000 82 87 0.18491 84 87 0.17335 85 88 0.53568 85 89 -0.30380 9 Singlet-A 6.0215 205.90 0.0007 0.000 83 89 -0.12941 84 88 0.31473 84 89 0.57590 85 88 -0.10716 10 Singlet-A 6.0843 203.78 0.2469 0.000 80 86 0.16978 81 86 -0.32981 82 86 0.39342 83 87 0.12890 83 88 -0.10399 84 86 -0.18335 84 87 -0.24574 85 86 0.11429 85 87 -0.13966 85 88 0.11890 PT34876S Sat Aug 28 14:22:14 2021 GINC-BELVIS8 PAULAPLA 28-Aug-2021 0 Electronic spectrum etaconazole_RS CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9434982 RMSD=2.649e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 0.832102089 -1.3609877779 2.5860039602 0 4.125072232 -1.8459899293 -1.6463231728 0 -2.0667112606 0.438994782 -0.4892175482 0 -1.9079716017 -0.9383320566 1.3149321616 0 -0.3630362863 2.3920293632 0.8043910233 0 0.9839917323 2.5495576943 0.9176739 0 0.1316430947 4.0494234659 -0.5389781774 0 -1.2178497324 0.0717503526 0.5777116724 0 -2.9076229667 -0.7030139068 -0.7783606796 0 -3.1343470117 -1.2537182549 0.6234751126 0 -1.0594821065 1.3105821704 1.4804954243 0 0.1267709999 -0.4581841879 0.0567684589 0 -4.1409756804 -0.2403347236 -1.5286823487 0 -5.0802250281 -1.4017667794 -1.8642258691 0 1.085731723 -1.0864628187 0.8606876137 0 0.4526088596 -0.261150976 -1.2881312447 0 2.3069313855 -1.5183189764 0.3501352889 0 1.6639338242 -0.6781759175 -1.8282033101 0 -0.8489710535 3.2899074933 -0.0728114993 0 2.5790577301 -1.3069304062 -0.9950669144 0 1.2299901945 3.5551115369 0.0974450963 0 -2.3342465866 -1.4204845695 -1.3786034859 0 -3.9731023856 -0.7517932295 1.1177524242 0 -3.275734413 -2.3340763627 0.6524973896 0 -0.5019764775 1.0590800837 2.3787834443 0 -2.0581712746 1.6474032788 1.7571128228 0 -3.816318353 0.2566502775 -2.4481306102 0 -4.6591395324 0.5079906383 -0.9195511636 0 -4.5703600626 -2.1634372047 -2.4626754151 0 -5.4618644818 -1.8847912168 -0.959469308 0 -5.9400028422 -1.0466023172 -2.4381191849 0 -0.2643982578 0.2378846445 -1.9260249624 0 3.0293638118 -2.0021517928 0.9931861672 0 1.8882523169 -0.5109096174 -2.8736974744 0 -1.8947325904 3.3475008784 -0.3298730914 0 2.2264072406 3.9461339041 -0.042286541 Gaussian 16 28-Aug-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_RS/octanol/CONF10 #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_RS CONF10 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 2018.6931107512 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 -0.0433797549 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.384373 0.000000 4.593478 6.700614 0.000000 3.049962 6.781629 2.275343 0.000000 4.322920 6.641530 2.896597 3.706587 0.000000 4.254264 5.980076 3.967444 4.548257 1.360931 0.000000 6.287186 7.206219 4.227344 5.698659 2.190047 2.257860 0.000000 3.207535 6.096792 1.412010 1.428296 2.483100 3.332148 4.346264 0.000000 5.073206 7.177643 1.447384 2.331642 4.308053 5.347936 5.646247 2.300984 0.000000 4.426708 7.629019 2.289805 1.442767 4.583052 5.613571 6.335716 2.330649 1.523096 0.000000 3.455072 6.827924 2.377802 2.409349 1.453163 2.455120 3.605316 1.541040 3.545790 3.408106 0.000000 2.776613 4.562120 2.431953 2.440020 2.987067 3.243840 4.546808 1.536300 3.156728 3.404251 2.561782 0.000000 6.551184 8.421373 2.417550 3.682343 5.161918 6.327199 6.134885 3.616484 1.515986 2.583027 4.577783 4.557935 0.000000 7.400123 9.218585 3.789501 4.514976 6.615608 7.754138 7.657371 4.801276 2.527362 3.161806 5.891551 5.629687 1.530916 0.000000 1.765335 4.012428 3.753287 3.031590 3.768555 3.637890 5.408020 2.593843 4.333635 4.230048 3.275962 1.400223 5.808915 6.748599 0.000000 4.045069 4.015844 2.734125 3.578666 3.476103 3.612205 4.386947 2.526386 3.427283 4.183979 3.524494 1.397765 4.599926 5.678480 2.387343 0.000000 2.683092 2.720083 4.864601 4.362640 4.756669 4.315077 6.043357 3.873525 5.397203 5.454561 4.540169 2.441936 6.836571 7.712785 1.392297 2.775410 0.000000 4.543501 2.730215 4.118090 4.765028 4.523861 4.291903 5.134220 3.828249 4.690620 5.418992 4.724367 2.442209 5.829099 6.782961 2.780495 1.390286 2.421662 0.000000 5.614814 7.320826 3.127937 4.574421 1.346032 2.211093 1.325058 3.303905 4.547446 5.133448 2.524838 3.875184 5.041772 6.566923 4.875153 3.972547 5.766944 5.014158 0.000000 3.984827 1.762067 4.988718 5.060177 5.057299 4.590786 5.906639 4.334847 5.524069 5.938477 5.120425 2.800078 6.825044 7.709024 2.392165 2.387745 1.388635 1.388128 5.807999 0.000000 5.524425 6.371352 4.574123 5.614278 2.095296 1.320768 1.362257 4.284435 6.001542 6.515289 3.491765 4.162366 6.774731 8.260606 4.706120 4.133764 5.192625 4.670883 2.102713 5.162656 0.000000 5.074191 6.478852 2.078520 2.769353 4.815226 5.660815 6.058504 2.701902 1.097186 2.162473 4.154299 3.007145 2.163226 2.788651 4.101493 3.019736 4.953649 4.091284 5.108711 4.929559 6.295956 0.000000 5.061311 8.626576 2.763088 2.082893 4.797332 5.959172 6.530343 2.925967 2.175516 1.095331 3.588058 4.245098 2.700627 3.246595 5.076405 5.061218 6.373039 6.360837 5.245282 6.906735 6.831005 3.060194 0.000000 4.643239 7.764969 3.233446 2.063419 5.553644 6.485790 7.333410 3.166778 2.200733 1.089957 4.345215 3.930764 3.144828 3.234082 4.541175 4.686534 5.650048 5.770286 6.168018 6.168313 7.435871 2.417937 1.790644 0.000000 2.771179 6.786051 3.325407 2.664255 2.067552 2.562121 4.225750 2.175122 4.342772 3.919122 1.086732 2.844146 5.495369 6.709639 3.070633 4.012544 4.318375 5.040631 3.332764 5.145254 3.799261 4.860392 4.113171 4.710340 0.000000 4.253370 7.875257 2.550750 2.627567 2.082217 3.282270 3.979576 2.140049 3.560148 3.295420 1.089654 3.478310 4.324128 5.616435 4.261658 4.384074 5.572747 5.667175 2.740184 6.148697 4.147994 4.395551 3.135584 4.307530 1.776046 0.000000 7.040389 8.254070 2.632815 4.385249 5.202297 6.295160 5.797964 3.992737 2.129510 3.490137 4.913758 4.725829 1.094432 2.165353 6.064843 4.453926 6.962399 5.593869 4.862915 6.742182 6.544084 2.480566 3.709051 4.076517 5.909979 4.765433 0.000000 6.777590 9.123146 2.628808 3.828014 4.997808 6.276012 5.969772 3.778171 2.134075 2.794556 4.400217 4.979120 1.095228 2.171842 6.222144 5.182413 7.365065 6.497222 4.793059 7.462650 6.708284 3.055302 2.491648 3.530225 5.335233 3.902285 1.763540 0.000000 7.437720 8.739436 4.115270 4.781162 7.009106 8.030561 8.025527 5.047707 2.781087 3.523357 6.320101 5.596296 2.180605 1.094644 6.648006 5.498042 7.458232 6.440107 7.021336 7.348582 8.538154 2.593722 3.894730 3.377791 7.097611 6.216125 2.534879 3.086364 0.000000 7.242842 9.611588 4.141037 4.324216 6.884798 8.045880 8.165724 4.919618 2.820203 2.884667 5.961947 5.856688 2.184717 1.094324 6.842610 6.142086 7.886923 7.279260 6.988738 8.061738 8.688529 3.189553 2.795523 2.753082 6.664143 5.607258 3.083781 2.524156 1.769761 0.000000 8.438131 10.127769 4.583405 5.509482 7.310309 8.493257 8.151141 5.713552 3.473928 4.157879 6.688149 6.586080 2.171092 1.093029 7.761743 6.542545 8.718303 7.637250 7.093561 8.644337 8.888963 3.776750 4.074289 4.278765 7.563635 6.318723 2.491707 2.522582 1.767440 1.765668 0.000000 4.910918 4.867054 2.313697 3.819505 3.479259 3.871554 4.075362 2.684282 3.031346 4.118426 3.658855 2.137521 3.926121 5.087678 3.367865 1.081686 3.857058 2.137101 3.618144 3.367251 4.163126 2.708160 4.898829 4.725665 4.388870 4.332421 3.590137 4.516602 4.959400 5.696809 5.841629 0.000000 2.788569 2.862162 5.841806 5.060881 5.554534 4.990722 6.882287 4.744735 6.330399 6.219982 5.284916 3.418444 7.802409 8.619205 2.152614 3.856833 1.081442 3.402580 6.647084 2.153894 5.909592 5.893389 7.114313 6.323014 4.874565 6.307603 7.988004 8.310984 8.350137 8.713644 9.650724 4.938464 0.000000 5.625516 2.879627 4.714849 5.669094 5.198432 4.955668 5.416016 4.679700 5.237152 6.165102 5.564707 3.419536 6.183354 7.097347 3.862762 2.153479 3.403419 1.082291 5.457432 2.154092 5.078733 4.570791 7.095433 6.513428 5.980520 6.455771 5.771688 6.908342 6.679331 7.718551 7.858643 2.468336 4.298689 0.000000 6.173154 8.058749 2.917940 4.590634 2.132035 3.237305 2.154674 3.465894 4.199257 4.859705 2.850283 4.326570 4.399468 5.920907 5.473631 4.410288 6.464719 5.578098 1.078432 6.490070 3.160632 4.901703 4.818657 5.928958 3.809653 2.696767 4.211041 4.006555 6.486776 6.363780 6.333803 3.856865 7.390264 5.972382 0.000000 6.084204 6.302901 5.561532 6.541646 3.136450 2.101320 2.155321 5.220934 6.965246 7.497959 4.479070 4.880195 7.763985 9.236145 5.238658 4.732836 5.479117 4.989000 3.144760 5.350405 1.079477 7.168396 7.864485 8.378385 4.651961 5.184555 7.477627 7.746043 9.454162 9.692803 9.867000 4.848061 6.090899 5.291169 4.174310 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3032629 0.1961035 0.1674568 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= 1.02D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 5.63D-07 NBFU= 967 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= 1087 1087 1087 1087 1087 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94757378066 -1778.01179703906 -0.064223258405 -1778.01172000157 0.000077037492 -1778.01225633967 -0.000536338101 -1778.01229355149 -0.000037211817 -1778.01229788264 -0.000004331145 -1778.01229847122 -0.000000588581 -1778.01229851329 -0.000000042077 -1778.01229851906 -0.000000005765 -1778.01229851943 -0.000000000368 -1778.01229851959 -0.000000000164 -1778.01229851957 0.000000000020 -1778.01229851951 0.000000000062 -1778.01229852 13 1.771905350135e+03 -8.222855947286e+03 2.654293411428e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244294130 LenY= 4243091818 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. PT36761.200S Sat Aug 28 14:47:54 2021 GINC-BELVIS8 PAULAPLA 28-Aug-2021 0 Single Point etaconazole_RSCONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0122985 RMSD=2.401e-09 Dipole=-2.525667,-1.0102781,-0.5494668 Quadrupole=10.5800681,-11.0925593,0.5124912,0.9302347,1.2342951,4.7103721 PG=C01 [X(C14H15Cl2N3O2)] 0 0.832102089 -1.3609877779 2.5860039602 0 4.125072232 -1.8459899293 -1.6463231728 0 -2.0667112606 0.438994782 -0.4892175482 0 -1.9079716017 -0.9383320566 1.3149321616 0 -0.3630362863 2.3920293632 0.8043910233 0 0.9839917323 2.5495576943 0.9176739 0 0.1316430947 4.0494234659 -0.5389781774 0 -1.2178497324 0.0717503526 0.5777116724 0 -2.9076229667 -0.7030139068 -0.7783606796 0 -3.1343470117 -1.2537182549 0.6234751126 0 -1.0594821065 1.3105821704 1.4804954243 0 0.1267709999 -0.4581841879 0.0567684589 0 -4.1409756804 -0.2403347236 -1.5286823487 0 -5.0802250281 -1.4017667794 -1.8642258691 0 1.085731723 -1.0864628187 0.8606876137 0 0.4526088596 -0.261150976 -1.2881312447 0 2.3069313855 -1.5183189764 0.3501352889 0 1.6639338242 -0.6781759175 -1.8282033101 0 -0.8489710535 3.2899074933 -0.0728114993 0 2.5790577301 -1.3069304062 -0.9950669144 0 1.2299901945 3.5551115369 0.0974450963 0 -2.3342465866 -1.4204845695 -1.3786034859 0 -3.9731023856 -0.7517932295 1.1177524242 0 -3.275734413 -2.3340763627 0.6524973896 0 -0.5019764775 1.0590800837 2.3787834443 0 -2.0581712746 1.6474032788 1.7571128228 0 -3.816318353 0.2566502775 -2.4481306102 0 -4.6591395324 0.5079906383 -0.9195511636 0 -4.5703600626 -2.1634372047 -2.4626754151 0 -5.4618644818 -1.8847912168 -0.959469308 0 -5.9400028422 -1.0466023172 -2.4381191849 0 -0.2643982578 0.2378846445 -1.9260249624 0 3.0293638118 -2.0021517928 0.9931861672 0 1.8882523169 -0.5109096174 -2.8736974744 0 -1.8947325904 3.3475008784 -0.3298730914 0 2.2264072406 3.9461339041 -0.042286541