Gaussian 16 GINC-DUBNIO PAULAPLA Optimization etaconazole_RR CONF31 octanol EM64L-G16RevC.01 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2556839/Gau-98120.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2556839/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF31/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization etaconazole_RR CONF31 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 1.7332 1.7278 1.3977 1.4308 1.3934 1.4138 1.3334 1.4376 1.3354 1.3087 1.3102 1.3474 1.5365 1.5311 1.5285 1.5152 1.0955 1.0971 1.0891 1.0899 1.0881 1.3934 1.3918 1.52 1.0944 1.094 1.0905 1.091 1.092 1.3871 1.384 1.0801 1.3834 1.0811 1.3831 1.0811 1.0795 1.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 109.2456 106.0195 121.9525 109.9089 127.9449 102.5384 102.4785 105.886 109.6501 110.1287 107.3996 112.176 111.4101 102.9969 112.4028 107.3522 113.8117 110.6664 109.318 103.5524 111.1584 108.7898 111.7054 113.1961 108.3745 112.4441 109.6045 107.5641 109.4843 109.8041 107.8189 123.3119 119.6015 117.0296 113.5146 107.1652 109.7336 109.5336 110.4144 106.1693 110.8701 111.8764 111.3938 107.3996 107.478 107.6096 121.8275 116.2065 121.9547 122.3065 119.3239 118.3696 118.9558 120.3101 120.7336 118.8054 120.1282 121.0661 110.1004 123.0191 126.8771 119.1967 119.8804 120.9219 114.9709 121.8132 123.2156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22.7739 138.3528 -98.7113 -2.1552 120.7546 -119.0013 -35.3773 -152.4793 84.7801 33.1222 -86.9586 153.7847 175.7911 0.4732 -68.9808 53.0392 170.0053 105.4343 -132.5457 -15.5796 -0.5884 -179.9559 -175.55 5.0825 -0.22 179.607 0.4153 179.7524 -0.1174 -179.9416 81.9405 -40.1477 -158.3386 -163.4467 74.4651 -43.7258 -40.2342 -162.3224 79.4867 165.2996 -17.5295 47.6404 -135.1887 -72.8024 104.3684 -18.6669 101.0404 -136.2965 -140.6308 -20.9235 101.7396 95.802 -144.4907 -21.8276 61.5992 -177.3339 -62.4712 178.2022 -60.7309 54.1318 -57.5013 63.5655 178.4282 0.3303 179.0596 -176.9082 1.821 -178.9737 1.0479 -1.6278 178.3938 177.8953 -62.2403 58.2529 58.1676 178.032 -61.4748 -58.4048 61.4597 -178.0471 178.0033 -1.7403 -0.7934 179.4631 0.4052 -179.7981 -179.6162 0.1805 179.8583 -0.516 -0.3993 179.2265 -179.6711 0.7057 0.5341 -179.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2074.5913796148 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= 1.67D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.48D-07 NBFU= 565 Berny optimization. local minimum Step number 18 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00288 0.00492 0.00569 0.00809 0.01143 0.01348 0.01566 0.01874 0.02229 0.02275 0.02289 0.02297 0.02305 0.02314 0.02364 0.02636 0.02723 0.03438 0.03680 0.04018 0.04576 0.04925 0.05034 0.05087 0.05562 0.05608 0.05617 0.05703 0.05896 0.06797 0.06991 0.08027 0.08483 0.09539 0.09643 0.10644 0.11142 0.11221 0.12256 0.13332 0.14885 0.15812 0.15968 0.15998 0.16001 0.16007 0.16022 0.16041 0.16142 0.16529 0.20113 0.20385 0.22005 0.22082 0.22489 0.23291 0.24367 0.24665 0.25124 0.25367 0.26275 0.27126 0.27833 0.29217 0.29887 0.30447 0.31165 0.32310 0.32913 0.33881 0.34194 0.34297 0.34382 0.34570 0.34652 0.34746 0.34838 0.34942 0.35093 0.35567 0.35854 0.35872 0.36115 0.36140 0.36660 0.38518 0.40247 0.41835 0.42229 0.44051 0.44157 0.46150 0.48010 0.48297 0.49474 0.50494 0.53507 0.55710 0.57499 0.61090 0.64016 -2.52166267e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 3.33839 3.32876 2.67717 2.75205 2.67291 2.71368 2.57044 2.74409 2.54557 2.49638 2.50242 2.57409 2.91232 2.91250 2.89402 2.87216 2.06833 2.07122 2.05757 2.05778 2.05650 2.64709 2.64261 2.88876 2.07262 2.06913 2.06683 2.06634 2.06919 2.63245 2.62667 2.04276 2.62404 2.04401 2.62371 2.04537 2.03899 2.04000 1.90465 1.84039 2.12848 1.91126 2.24029 1.79283 1.79595 1.84664 1.90494 1.92358 1.86262 1.96334 1.95810 1.79613 1.94070 1.85766 2.00146 1.93238 1.92667 1.80634 1.92120 1.88511 1.94752 1.98289 1.91659 1.96975 1.90459 1.88444 1.88719 1.90927 1.90806 2.16365 2.07534 2.04295 1.97328 1.87473 1.89601 1.92100 1.92745 1.86762 1.93582 1.93845 1.93914 1.88408 1.88267 1.88134 2.13541 2.01891 2.12880 2.13592 2.06590 2.08136 2.07151 2.10187 2.10979 2.06815 2.10539 2.10965 1.92336 2.14155 2.21828 2.07554 2.08882 2.11882 2.00134 2.12669 2.15513 0.35934 2.35784 -1.76756 0.02323 2.17430 -2.00988 -0.61797 -2.64539 1.48318 0.61955 -1.46393 2.72686 3.07042 0.00740 -1.37472 0.72379 2.79601 1.67238 -2.51229 -0.44008 -0.00839 3.13211 -3.06495 0.07556 -0.00422 3.12967 0.00537 -3.13507 -0.00059 -3.13434 1.28241 -0.82606 -2.90251 -3.01265 1.16207 -0.91438 -0.85479 -2.96326 1.24348 2.91813 -0.27855 0.86192 -2.33475 -1.23847 1.84804 -0.38754 1.67776 -2.42723 -2.49757 -0.43228 1.74593 1.59155 -2.62634 -0.44814 1.08179 -3.07867 -1.06421 3.11026 -1.05020 0.96425 -0.97590 1.14683 -3.12190 -0.01764 3.11114 -3.10510 0.02369 -3.10798 0.03222 -0.01767 3.12252 3.13104 -1.05688 1.03712 1.03458 3.12984 -1.05935 -1.02368 1.07158 -3.11761 3.11565 -0.02009 -0.01394 3.13350 0.00204 -3.14128 -3.13814 0.00172 -3.13969 -0.00283 -0.00397 3.13288 -3.13774 0.00863 0.00558 -3.13124 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 -0.00024 -0.00049 0.00046 -0.00008 -0.00014 -0.00013 -0.00004 0.00004 0.00004 0.00009 0.00001 0.00006 0.00033 0.00035 -0.00006 -0.00006 0.00005 0.00002 0.00005 0.00003 -0.00002 0.00003 -0.00005 0.00004 -0.00001 0.00002 0.00002 0.00002 0.00009 -0.00006 0.00002 -0.00002 0.00001 0.00011 0.00002 -0.00003 0.00000 -0.00022 -0.00007 -0.00006 0.00002 0.00005 0.00007 0.00003 -0.00026 -0.00003 0.00044 0.00011 0.00008 -0.00034 -0.00000 0.00048 -0.00056 -0.00005 0.00022 -0.00011 0.00035 0.00004 0.00008 -0.00012 -0.00000 -0.00029 0.00010 -0.00003 0.00014 -0.00006 -0.00003 -0.00013 0.00019 -0.00024 0.00003 0.00002 -0.00019 0.00035 0.00001 0.00000 -0.00021 -0.00003 0.00001 0.00009 -0.00002 -0.00001 -0.00004 0.00008 0.00003 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0.00049 -0.00041 0.00010 0.00014 0.00012 0.00004 -0.00003 -0.00003 -0.00009 -0.00001 -0.00006 -0.00031 -0.00037 0.00004 0.00005 -0.00005 -0.00002 -0.00005 -0.00003 0.00002 -0.00004 0.00006 -0.00004 0.00001 -0.00002 -0.00002 -0.00002 -0.00009 0.00006 -0.00002 0.00002 -0.00001 -0.00010 -0.00001 0.00003 -0.00000 0.00022 0.00007 0.00006 -0.00002 -0.00005 -0.00007 -0.00002 0.00026 0.00005 -0.00045 -0.00012 -0.00009 0.00036 -0.00002 -0.00051 0.00056 0.00007 -0.00023 0.00014 -0.00037 -0.00003 -0.00007 0.00010 -0.00000 0.00031 -0.00009 0.00003 -0.00015 0.00006 0.00002 0.00015 -0.00020 0.00024 -0.00002 -0.00002 0.00019 -0.00035 -0.00002 -0.00000 0.00022 0.00003 -0.00001 -0.00009 0.00002 0.00001 0.00004 -0.00007 -0.00003 0.00011 -0.00004 -0.00003 0.00007 -0.00014 0.00011 0.00003 -0.00002 0.00002 0.00001 0.00005 0.00000 -0.00005 -0.00008 -0.00004 0.00011 0.00006 -0.00004 -0.00001 -0.00445 -0.00444 -0.00425 0.00497 0.00478 0.00501 0.00196 0.00185 0.00154 0.00119 0.00128 0.00096 0.00030 0.00041 -0.00025 -0.00022 -0.00012 -0.00038 -0.00035 -0.00024 -0.00044 -0.00022 -0.00033 -0.00011 -0.00026 -0.00014 0.00026 0.00003 0.00000 -0.00011 -0.00006 -0.00008 -0.00029 0.00020 0.00019 -0.00003 0.00024 0.00022 0.00000 0.00093 0.00146 0.00096 0.00149 0.00092 0.00145 -0.00368 -0.00388 -0.00338 -0.00308 -0.00328 -0.00278 -0.00314 -0.00334 -0.00284 0.00184 0.00194 0.00211 0.00150 0.00160 0.00177 0.00137 0.00146 0.00164 -0.00018 0.00028 -0.00070 -0.00025 -0.00031 -0.00018 0.00017 0.00030 0.00015 0.00019 0.00017 -0.00007 -0.00003 -0.00004 -0.00032 -0.00029 -0.00030 0.00056 0.00039 0.00013 -0.00004 0.00002 0.00014 -0.00011 0.00001 -0.00003 0.00007 0.00014 0.00024 -0.00004 -0.00014 -0.00016 -0.00027 -0.00001 -0.00002 -0.00001 0.00005 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 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 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00016 -0.00017 -0.00014 0.00020 0.00020 0.00022 0.00004 0.00002 0.00002 0.00009 0.00011 0.00008 -0.00002 -0.00003 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00004 0.00006 0.00005 0.00007 0.00007 0.00009 -0.00017 -0.00019 -0.00017 -0.00014 -0.00015 -0.00014 -0.00019 -0.00020 -0.00018 0.00003 0.00003 0.00003 0.00000 -0.00000 0.00000 0.00003 0.00003 0.00003 -0.00001 0.00002 -0.00003 -0.00000 -0.00002 -0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 3.33838 3.32874 2.67716 2.75209 2.67293 2.71369 2.57043 2.74410 2.54558 2.49639 2.50242 2.57410 2.91232 2.91253 2.89400 2.87215 2.06833 2.07122 2.05756 2.05778 2.05649 2.64709 2.64260 2.88876 2.07262 2.06913 2.06683 2.06634 2.06919 2.63245 2.62667 2.04276 2.62404 2.04402 2.62372 2.04538 2.03899 2.04000 1.90466 1.84039 2.12847 1.91127 2.24029 1.79283 1.79596 1.84664 1.90496 1.92357 1.86260 1.96333 1.95812 1.79611 1.94067 1.85766 2.00148 1.93238 1.92670 1.80633 1.92120 1.88512 1.94751 1.98288 1.91661 1.96976 1.90459 1.88443 1.88719 1.90925 1.90808 2.16364 2.07535 2.04296 1.97329 1.87473 1.89600 1.92100 1.92746 1.86762 1.93582 1.93845 1.93913 1.88409 1.88267 1.88134 2.13542 2.01891 2.12879 2.13592 2.06590 2.08137 2.07152 2.10187 2.10978 2.06815 2.10539 2.10964 1.92335 2.14155 2.21828 2.07554 2.08883 2.11881 2.00133 2.12669 2.15513 0.35918 2.35767 -1.76770 0.02343 2.17450 -2.00966 -0.61794 -2.64537 1.48320 0.61964 -1.46381 2.72694 3.07040 0.00737 -1.37473 0.72379 2.79602 1.67239 -2.51228 -0.44005 -0.00837 3.13213 -3.06494 0.07556 -0.00419 3.12969 0.00537 -3.13507 -0.00061 -3.13435 1.28242 -0.82605 -2.90251 -3.01264 1.16208 -0.91439 -0.85480 -2.96326 1.24346 2.91816 -0.27849 0.86197 -2.33468 -1.23840 1.84813 -0.38771 1.67757 -2.42740 -2.49771 -0.43243 1.74579 1.59136 -2.62654 -0.44832 1.08182 -3.07864 -1.06418 3.11026 -1.05020 0.96425 -0.97587 1.14686 -3.12187 -0.01766 3.11116 -3.10513 0.02369 -3.10799 0.03222 -0.01767 3.12254 3.13104 -1.05689 1.03711 1.03457 3.12983 -1.05936 -1.02369 1.07157 -3.11762 3.11568 -0.02008 -0.01394 3.13349 0.00204 -3.14127 -3.13815 0.00172 -3.13968 -0.00283 -0.00395 3.13291 -3.13774 0.00862 0.00557 -3.13125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000002 0.000755 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.975938e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 1.7666 1.7615 1.4167 1.4563 1.4144 1.436 1.3602 1.4521 1.3471 1.321 1.3242 1.3622 1.5411 1.5412 1.5315 1.5199 1.0945 1.096 1.0888 1.0889 1.0883 1.4008 1.3984 1.5287 1.0968 1.0949 1.0937 1.0935 1.095 1.393 1.39 1.081 1.3886 1.0816 1.3884 1.0824 1.079 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 36 109.1283 105.4465 121.9528 109.5073 128.3593 102.7218 102.9003 105.8049 109.1448 110.2128 106.7203 112.4914 112.1908 102.9104 111.1937 106.4359 114.6752 110.7174 110.3901 103.4958 110.0764 108.0087 111.5845 113.6111 109.8125 112.8584 109.1251 107.9702 108.1278 109.393 109.3236 123.9682 118.9083 117.0527 113.0609 107.4142 108.6333 110.0654 110.435 107.0065 110.9145 111.0651 111.1044 107.9501 107.8691 107.7927 122.3502 115.6751 121.971 122.3793 118.3676 119.2531 118.6889 120.4283 120.882 118.496 120.6297 120.8742 110.2003 122.7018 127.0979 118.9195 119.6807 121.3992 114.6682 121.8505 123.4797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20.5888 135.094 -101.2739 1.3309 124.5781 -115.1575 -35.4072 -151.57 84.9801 35.4975 -83.8767 156.2373 175.922 0.4238 -78.7658 41.4703 160.1995 95.8201 -143.9437 -25.2145 -0.4806 179.457 -175.6085 4.329 -0.2419 179.317 0.3077 -179.6264 -0.0335 -179.5844 73.4764 -47.3299 -166.3015 -172.6122 66.5814 -52.3902 -48.976 -169.7823 71.2461 167.1963 -15.9596 49.3844 -133.7716 -70.959 105.885 -22.2044 96.1283 -139.07 -143.1003 -24.7676 100.0341 91.1891 -150.4781 -25.6764 61.982 -176.3945 -60.9749 178.2045 -60.1721 55.2475 -55.9148 65.7086 -178.8717 -1.011 178.2553 -177.9089 1.3574 -178.0739 1.8461 -1.0127 178.9073 179.3956 -60.555 59.4223 59.277 179.3263 -60.6963 -58.6526 61.3967 -178.6259 178.5137 -1.1512 -0.7986 179.5365 0.1169 -179.9819 -179.8024 0.0988 -179.8907 -0.1624 -0.2274 179.5009 -179.7794 0.4943 0.3197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0462191628 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 5.328211 0.000000 4.512711 6.640638 0.000000 2.965893 6.732969 2.227361 0.000000 4.024125 6.333855 3.088279 3.630473 0.000000 5.184900 6.592683 3.141600 4.408174 1.333404 0.000000 5.133850 5.999586 4.966188 5.611305 2.168523 2.239907 0.000000 3.154193 6.052620 1.397670 1.393380 2.472680 3.097791 4.405792 0.000000 4.998160 7.208163 1.430768 2.312559 4.455547 4.569021 6.362265 2.306270 0.000000 3.996935 6.985351 2.316663 1.413844 4.696321 5.204088 6.637107 2.242269 1.528458 0.000000 3.424901 6.759721 2.399730 2.362802 1.437583 2.423530 3.564748 1.536518 3.540156 3.544250 0.000000 2.737286 4.522266 2.402195 2.428214 2.810283 3.383759 4.106924 1.531083 3.197049 3.013780 2.534295 0.000000 5.886351 6.983662 2.448519 3.586762 5.430106 5.315198 7.067427 3.419000 1.515170 2.549884 4.773109 3.770735 0.000000 7.055318 7.607066 3.008478 4.750986 5.780263 5.309783 7.233642 4.274542 2.538479 3.910826 5.383296 4.643001 1.519995 0.000000 1.733241 3.975756 3.707751 2.993519 3.495665 4.341032 4.425992 2.574663 4.334761 3.726479 3.252809 1.393352 4.902250 5.921060 0.000000 3.999373 3.977575 2.728665 3.588499 3.326352 3.385556 4.160664 2.527177 3.535165 3.808035 3.477854 1.391815 3.605380 4.145476 2.375121 0.000000 2.655516 2.689056 4.819444 4.327770 4.452406 5.139653 4.816175 3.852916 5.413384 4.872920 4.508576 2.431345 5.688484 6.630200 1.387143 2.760989 0.000000 4.496645 2.698032 4.103091 4.764067 4.316149 4.348407 4.567144 3.820183 4.788639 4.937220 4.673504 2.431366 4.603597 5.084953 2.765829 1.383989 2.406888 0.000000 3.997201 5.967369 4.287759 4.522613 1.335433 2.184965 1.310164 3.466693 5.619185 5.678286 2.492189 3.339658 6.512990 6.910954 3.564767 3.812324 4.233551 4.443903 0.000000 3.951103 1.727813 4.961384 5.046127 4.788961 5.132048 4.876783 4.324832 5.585342 5.369594 5.083474 2.794507 5.545784 6.257350 2.386621 2.381813 1.383379 1.383096 4.624537 0.000000 5.688329 6.366695 4.330145 5.479759 2.061183 1.308746 1.347403 4.152683 5.751872 6.322648 3.447392 4.057926 6.360135 6.292749 4.772265 3.865621 5.283785 4.466973 2.072414 5.140744 0.000000 5.774095 8.284463 2.045009 2.875912 4.924684 4.967493 6.927637 3.015422 1.095468 2.172119 3.931842 4.156127 2.143354 2.762851 5.291779 4.526268 6.440045 5.818473 6.180819 6.647704 6.228822 0.000000 3.877117 6.311779 2.935353 2.079027 5.181574 5.694407 6.923167 2.740494 2.186359 1.097106 4.184484 2.940096 2.608198 4.100115 3.434968 3.607046 4.363267 4.503861 6.012486 4.810537 6.689411 3.029318 0.000000 4.596183 7.964671 3.187179 2.043755 5.522463 6.075306 7.547939 3.154855 2.198534 1.089067 4.241328 4.051260 3.176279 4.501943 4.632668 4.896865 5.792177 6.009036 6.523439 6.379315 7.244056 2.375335 1.772848 0.000000 4.355407 7.780492 2.517515 2.731125 2.075080 2.689245 4.184460 2.160079 3.544643 3.756208 1.089905 3.453255 4.890239 5.353638 4.288147 4.276748 5.568440 5.557037 3.242401 6.091781 3.851283 3.623296 4.601976 4.270820 0.000000 2.827087 6.915779 3.305559 2.497901 2.048082 3.282767 3.864984 2.162794 4.247277 3.875992 1.088082 2.935814 5.535152 6.312047 3.192865 4.104240 4.460841 5.159156 2.602616 5.292571 4.092052 4.641906 4.452296 4.443325 1.760003 0.000000 6.416082 7.657706 3.359664 4.055099 6.390204 6.356016 8.099438 4.211924 2.114764 2.765366 5.593413 4.603081 1.094405 2.149537 5.590327 4.552390 6.360614 5.459915 7.474438 6.287781 7.429152 2.458067 2.717109 3.059598 5.656990 6.258619 0.000000 5.462721 5.976882 2.730420 3.669251 5.368330 5.312593 6.802190 3.392405 2.147558 2.754384 4.849211 3.281108 1.094019 2.160400 4.289656 2.938832 4.876377 3.729053 6.289911 4.623466 6.210467 3.050621 2.417761 3.563774 5.197560 5.547513 1.749697 0.000000 7.791068 7.734803 4.007173 5.651213 6.688316 6.164996 7.983755 5.194085 3.480379 4.708583 6.370251 5.346479 2.163442 1.090468 6.551109 4.668806 7.090366 5.375001 7.746684 6.561441 7.037777 3.752585 4.701253 5.274447 6.407978 7.284865 2.483206 2.497847 0.000000 6.886379 7.190092 2.751871 4.796984 5.104143 4.462054 6.374432 4.019708 2.837442 4.249417 4.951625 4.297383 2.176325 1.090980 5.640122 3.631894 6.306993 4.573056 6.193418 5.843087 5.358033 3.159732 4.482869 4.995630 4.962514 5.955272 3.071032 2.532129 1.758086 0.000000 7.653118 8.640234 3.372171 5.083674 6.168845 5.669079 7.747461 4.723669 2.800403 4.239947 5.675677 5.370333 2.171105 1.091973 6.676155 5.029760 7.509498 6.071743 7.392791 7.232352 6.739843 2.576977 4.636124 4.629143 5.434522 6.613330 2.512720 3.075444 1.759770 1.761664 0.000000 4.871981 4.819809 2.348009 3.858174 3.436383 3.122899 4.369264 2.705351 3.195191 3.898816 3.620358 2.139187 3.112629 3.308105 3.359564 1.080068 3.840895 2.121910 4.164480 3.353751 3.735546 4.073628 3.867082 4.959775 4.191948 4.460716 4.159986 2.635668 3.856969 2.642686 4.170944 0.000000 2.769132 2.838432 5.790966 5.014168 5.229249 6.030629 5.439429 4.719906 6.326849 5.613083 5.257725 3.406694 6.641489 7.656021 2.146344 3.842108 1.081148 3.388381 4.830732 2.147394 6.090453 7.336580 5.055402 6.436975 6.330054 5.017914 7.236279 5.821344 8.100243 7.372319 8.528171 4.922005 0.000000 5.577476 2.859589 4.702400 5.672084 5.017462 4.790868 5.039053 4.668698 5.351670 5.709636 5.504149 3.404351 4.919023 5.132289 3.846844 2.141557 3.390576 1.081111 5.152840 2.150573 4.782123 6.340795 5.268815 6.779143 6.307611 6.090991 5.777261 4.036049 5.244633 4.551674 6.156929 2.439889 4.287583 0.000000 3.448648 5.999609 4.852316 4.586228 2.126006 3.211611 2.139957 3.785455 6.066101 5.854570 2.818377 3.591605 7.036322 7.616012 3.419966 4.312817 4.058417 4.841803 1.079525 4.722907 3.131625 6.655203 6.133046 6.629708 3.644521 2.489323 7.924094 6.765076 8.457243 6.990654 8.114039 4.856259 4.440457 5.666030 0.000000 6.698598 6.751168 4.990840 6.390271 3.101416 2.089623 2.138507 5.027734 6.376988 7.111453 4.435387 4.881575 6.815807 6.524661 5.657222 4.434328 6.038274 4.891270 3.114037 5.686585 1.079183 6.817758 7.455649 8.049317 4.736398 5.145269 7.904936 6.672074 7.175258 5.504308 6.958581 4.140439 6.865551 4.976736 4.144513 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2979234 0.2255918 0.1983738 0 0 0 0 0 0 0 0 0 0 0 0 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 5.382592 0.000000 4.594696 6.693033 0.000000 3.049443 6.815247 2.258146 0.000000 4.218454 6.517215 3.027703 3.678523 0.000000 5.491196 7.103654 3.149929 4.490639 1.360217 0.000000 5.456019 6.229079 4.836298 5.696224 2.190896 2.258895 0.000000 3.214447 6.102657 1.416696 1.414444 2.494469 3.222807 4.417852 0.000000 5.110745 7.329868 1.456320 2.331086 4.423494 4.572765 6.282694 2.340946 0.000000 4.106452 7.073763 2.337268 1.436020 4.724063 5.273734 6.669080 2.268207 1.531450 0.000000 3.474252 6.820848 2.411263 2.372769 1.452112 2.459562 3.603122 1.541134 3.550657 3.564615 0.000000 2.780532 4.563003 2.427184 2.458439 2.922663 3.717746 4.209006 1.541230 3.263518 3.048622 2.558262 0.000000 6.052056 7.176853 2.455877 3.632793 5.417810 5.377124 6.976752 3.471823 1.519884 2.568820 4.801694 3.880686 0.000000 7.208928 7.830701 3.004100 4.784026 5.706654 5.291160 7.031848 4.315517 2.543040 3.928639 5.387764 4.756544 1.528665 0.000000 1.766599 4.012735 3.747567 3.047776 3.657386 4.706488 4.655406 2.598096 4.423356 3.797408 3.278547 1.400781 5.048229 6.064073 0.000000 4.047962 4.015209 2.731821 3.609462 3.421720 3.787791 4.191952 2.532724 3.585995 3.816306 3.511015 1.398408 3.698020 4.267926 2.387373 0.000000 2.682143 2.719691 4.857958 4.386960 4.628594 5.572986 5.082239 3.879050 5.511708 4.948040 4.540245 2.443185 5.855632 6.804497 1.393032 2.775266 0.000000 4.544853 2.729948 4.113654 4.800518 4.437706 4.805960 4.649445 3.834507 4.857082 4.965171 4.710431 2.443237 4.726618 5.243944 2.780915 1.389973 2.421718 0.000000 4.216957 5.963608 4.153293 4.584270 1.347056 2.210985 1.324222 3.430733 5.541669 5.691842 2.520126 3.309776 6.416021 6.731765 3.637119 3.695927 4.292949 4.338661 0.000000 3.984628 1.761504 4.982547 5.092663 4.940864 5.597585 5.067208 4.341240 5.670826 5.421695 5.113462 2.801533 5.699955 6.435004 2.392878 2.387710 1.388581 1.388409 4.593544 0.000000 6.053019 6.900916 4.272496 5.577941 2.094448 1.321027 1.362152 4.244064 5.716921 6.386634 3.492906 4.347192 6.357138 6.178797 5.152748 4.185871 5.749678 4.883262 2.101055 5.615771 0.000000 5.840409 8.392881 2.054465 2.852492 4.805203 4.819835 6.759931 3.010344 1.094513 2.174680 3.881584 4.191435 2.160368 2.768305 5.344113 4.564768 6.509071 5.877309 6.046616 6.714673 6.057577 0.000000 3.972486 6.368007 2.910395 2.084239 5.199574 5.803012 6.947373 2.722264 2.186695 1.096045 4.174122 2.924345 2.643968 4.135120 3.475486 3.555928 4.411818 4.480553 5.990053 4.825958 6.785652 3.048540 0.000000 4.684922 8.041462 3.226108 2.052916 5.546837 6.102610 7.587606 3.183516 2.206036 1.088817 4.264585 4.078327 3.186481 4.515858 4.688031 4.903680 5.852252 6.031153 6.562655 6.420258 7.280518 2.397334 1.787686 0.000000 4.341858 7.857569 2.545900 2.649809 2.080993 2.646803 4.229214 2.145963 3.513145 3.701030 1.088930 3.475065 4.882926 5.346643 4.291116 4.338981 5.589388 5.623753 3.305530 6.133686 3.851962 3.524107 4.528774 4.207285 0.000000 2.808582 6.866056 3.334293 2.554396 2.065917 3.307620 3.926890 2.161749 4.298654 3.946512 1.088251 2.884705 5.591429 6.338304 3.126982 4.058579 4.389415 5.101890 2.663326 5.217988 4.140901 4.653386 4.473542 4.535438 1.776040 0.000000 6.585278 7.856043 3.378461 4.100908 6.384142 6.403970 8.027784 4.265769 2.123854 2.787563 5.623095 4.706511 1.096782 2.165690 5.737110 4.634134 6.531165 5.576448 7.401430 6.442549 7.425905 2.496977 2.777107 3.070463 5.635254 6.328126 0.000000 5.643490 6.174521 2.700920 3.718926 5.381808 5.453812 6.744992 3.430928 2.138312 2.768107 4.876750 3.383868 1.094937 2.168985 4.445535 3.008050 5.057462 3.840273 6.195501 4.783628 6.284736 3.053658 2.442373 3.570320 5.191656 5.588326 1.761903 0.000000 7.963342 7.981349 3.995692 5.695662 6.621168 6.171350 7.772402 5.236425 3.489860 4.736116 6.378263 5.462318 2.174101 1.093722 6.707783 4.785484 7.284060 5.539025 7.555188 6.756541 6.937745 3.773312 4.751298 5.299323 6.405194 7.311348 2.509683 2.510429 0.000000 7.005308 7.402334 2.705703 4.799041 4.991722 4.428001 6.117214 4.026876 2.815908 4.240078 4.923516 4.388330 2.175790 1.093460 5.754329 3.752659 6.456856 4.732570 5.956262 6.007674 5.210506 3.124016 4.481243 4.985017 4.944537 5.934272 3.079858 2.529783 1.768907 0.000000 7.787169 8.856395 3.389714 5.103953 6.068067 5.567286 7.517778 4.764036 2.808460 4.253563 5.671243 5.478183 2.177421 1.094968 6.805429 5.153966 7.669275 6.228905 7.211113 7.400377 6.552676 2.586751 4.671443 4.639338 5.416498 6.642146 2.522128 3.083167 1.769216 1.768146 0.000000 4.912566 4.867204 2.312912 3.845434 3.472094 3.459098 4.297127 2.686949 3.198037 3.859966 3.639609 2.135538 3.138540 3.387053 3.366266 1.080983 3.856232 2.137530 3.990342 3.367430 3.947523 4.079472 3.767597 4.927411 4.258873 4.419090 4.176607 2.610388 3.919218 2.740529 4.265771 0.000000 2.785562 2.862127 5.834660 5.081051 5.416828 6.457813 5.760103 4.749813 6.431874 5.701779 5.289210 3.419717 6.819149 7.837486 2.153306 3.856900 1.081645 3.402913 4.941614 2.154050 6.576215 7.410399 5.127808 6.510283 6.340731 4.948094 7.422612 6.017130 8.306726 7.524941 8.692559 4.937857 0.000000 5.626889 2.879577 4.711284 5.707146 5.125228 5.250551 5.068925 4.685798 5.415825 5.729299 5.547316 3.420482 5.030393 5.297177 3.863251 2.153264 3.403556 1.082366 5.011492 2.154413 5.185165 6.405860 5.233871 6.795111 6.394681 6.040692 5.881478 4.122192 5.412155 4.731023 6.327420 2.469695 4.299126 0.000000 3.563040 5.671499 4.684370 4.629925 2.132903 3.237419 2.154398 3.682902 5.964023 5.840339 2.841585 3.366452 6.884263 7.392712 3.261014 3.975408 3.828627 4.456847 1.078985 4.378946 3.159662 6.537216 6.043774 6.672511 3.743489 2.571779 7.806364 6.578280 8.205681 6.702218 7.918789 4.513536 4.282840 5.251476 0.000000 7.103781 7.480252 4.957268 6.496625 3.135540 2.101326 2.154803 5.146500 6.353619 7.188528 4.481544 5.240783 6.842655 6.431853 6.111439 4.874540 6.619149 5.474367 3.143039 6.319907 1.079522 6.633142 7.587870 8.082595 4.721704 5.189012 7.922403 6.803211 7.105615 5.393946 6.762425 4.478502 7.467323 5.583546 4.173293 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2897765 0.2149537 0.1906194 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= 586 586 586 586 586 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 2047.2587857819 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 -0.0451656138 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 2044.9927775214 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 -0.0450505875 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 2047.7686182340 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 -0.0456594374 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 2045.2069163497 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 -0.0451999290 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2046.1195147346 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 -0.0452712399 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2046.8268323716 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 -0.0453336235 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2046.7278199239 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 -0.0453150202 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2046.1062334127 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 -0.0452706322 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 2045.7973077059 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 -0.0452531928 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 2045.4920341591 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 -0.0452303108 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 2045.4963334701 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 -0.0452319923 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 2045.3891493322 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 -0.0452214494 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 2045.3547441557 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 -0.0452169403 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 2045.3034907295 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 -0.0452095902 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 2045.2054376766 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 -0.0451993554 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 2045.4108367030 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 -0.0452215259 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 2045.2068319011 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 -0.0451988921 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= 2.05D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.01D-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= 586 585 585 585 586 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44753742895 -1777.64508097447 -0.197543545521 -1777.91150594162 -0.266424967147 -1777.92642047125 -0.014914529633 -1777.93792071670 -0.011500245451 -1777.93836686659 -0.000446149886 -1777.93841528285 -0.000048416257 -1777.93841886012 -0.000003577271 -1777.93841913519 -0.000000275071 -1777.93841916345 -0.000000028260 -1777.93841916591 -0.000000002463 -1777.93841916617 -0.000000000261 -1777.93841916625 -0.000000000077 -1777.93841916622 0.000000000026 -1777.93841916626 -0.000000000032 -1777.93841917 15 1.772905411276e+03 -8.334874661253e+03 2.709490477137e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1.45194402e+00 -1.37164185e+00 7.82004376e-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 -0.000852610 -0.008140047 0.013305274 0.012998736 0.007951330 0.000297076 -0.001013372 -0.003100428 -0.015199437 -0.003962066 -0.008793962 0.013163130 -0.004296581 -0.002848013 0.011242933 -0.012676648 0.005367205 -0.013237197 0.014232000 -0.003084751 -0.004376660 0.010404003 -0.004701409 -0.002000426 -0.009338881 0.007158089 0.002489792 -0.008035133 0.009960221 0.003955288 -0.005500697 -0.005203855 0.005254777 0.000751147 0.001524969 -0.000696141 0.000468488 0.003708693 0.000503499 -0.000227610 0.000500987 -0.003620038 0.001563817 0.003313687 -0.004402532 -0.002371483 0.001509719 -0.004542766 0.003176841 0.000340939 0.003922891 0.000041660 0.002030754 -0.004654046 0.004890056 -0.004864864 0.015926467 -0.006404860 -0.004037282 0.000136853 0.005888615 0.001380600 -0.017133938 0.000704124 -0.001306689 -0.000374671 0.001912142 -0.000682231 -0.000696594 -0.000233503 -0.001307185 0.000319231 -0.001153572 0.002261251 -0.000674497 0.000607135 0.001606497 0.000852320 -0.001537992 0.000564769 0.001216898 0.001332955 -0.001263263 0.000168362 0.000057980 0.002357368 -0.000629320 0.001520380 -0.001616893 -0.000034304 -0.001901309 -0.001121545 -0.000142017 -0.001637557 -0.000909309 0.000367041 0.000331440 0.000003579 0.000407173 0.000820905 0.000814466 -0.000493414 -0.000451262 0.000578955 -0.000106249 -0.000107290 0.000047646 -0.000514755 0.017133938 0.005407536 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.94343897054 -1777.94346984144 -0.000030870898 -1777.94346992975 -0.000000088314 -1777.94347016610 -0.000000236348 -1777.94347017603 -0.000000009924 -1777.94347017801 -0.000000001985 -1777.94347017815 -0.000000000138 -1777.94347017824 -0.000000000091 -1777.94347017831 -0.000000000067 -1777.94347018 9 1.772215056431e+03 -8.275419921177e+03 2.680104140020e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT182063S Sat Jul 24 15:51:42 2021 1.05956714e+00 -1.80887825e+00 5.73624983e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9434702 6.317E-9 4.991E-6 1.8232755,0.7926577,-2.6159332,-3.2776967,1.1839987,-7.2369946 C01 [X(C14H15Cl2N3O2)] -1.6267331 1.1578545 0.8584178 -0.000000665 0.000005152 -0.000003124 -0.000002361 -0.000007034 -0.000001773 0.000013418 -0.000008316 -0.000001452 -0.000009072 0.000003858 0.000005055 -0.000007532 -0.000002155 -0.000003681 -0.000007107 -0.000004626 0.000010941 -0.000006669 -0.000006110 0.000006678 0.000004091 -0.000005442 -0.000011924 -0.000018719 0.000016622 0.000004812 0.000002514 0.000004354 0.000004698 -0.000009183 -0.000000519 0.000005786 0.000007556 0.000008467 0.000000001 0.000004514 0.000000560 -0.000000569 0.000002271 0.000002112 -0.000006427 -0.000002534 -0.000005180 0.000004391 0.000001748 -0.000001889 -0.000001455 -0.000003818 -0.000002631 -0.000003807 -0.000003252 -0.000004665 -0.000002563 0.000005801 -0.000001335 0.000002482 0.000010822 0.000002619 0.000001766 0.000004828 -0.000002163 -0.000001827 0.000002904 0.000002332 0.000000153 0.000001303 0.000002736 -0.000004133 -0.000000589 0.000004658 -0.000003033 -0.000001647 0.000002317 0.000000962 -0.000001263 0.000004630 0.000001381 0.000002370 0.000002739 -0.000003787 0.000001927 0.000000378 -0.000003115 0.000003269 -0.000000446 -0.000002975 0.000001502 -0.000000358 -0.000000456 0.000002693 0.000001294 -0.000001744 0.000000996 -0.000002009 0.000000873 0.000000991 0.000000572 0.000000854 0.000004014 -0.000002848 -0.000000631 -0.000002892 -0.000002639 0.000003943 -0.000002228 -0.000005034 0.000003702 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization etaconazole_RR CONF31 octanol EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RR CONF31 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF31/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 1.7666 1.7615 1.4167 1.4563 1.4144 1.436 1.3602 1.4521 1.3471 1.321 1.3242 1.3622 1.5411 1.5412 1.5315 1.5199 1.0945 1.096 1.0888 1.0889 1.0883 1.4008 1.3984 1.5287 1.0968 1.0949 1.0937 1.0935 1.095 1.393 1.39 1.081 1.3886 1.0816 1.3884 1.0824 1.079 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 36 109.1283 105.4465 121.9528 109.5073 128.3593 102.7218 102.9003 105.8049 109.1448 110.2128 106.7203 112.4914 112.1908 102.9104 111.1937 106.4359 114.6752 110.7174 110.3901 103.4958 110.0764 108.0087 111.5845 113.6111 109.8125 112.8584 109.1251 107.9702 108.1278 109.393 109.3236 123.9682 118.9083 117.0527 113.0609 107.4142 108.6333 110.0654 110.435 107.0065 110.9145 111.0651 111.1044 107.9501 107.8691 107.7927 122.3502 115.6751 121.971 122.3793 118.3676 119.2531 118.6889 120.4283 120.882 118.496 120.6297 120.8742 110.2003 122.7018 127.0979 118.9195 119.6807 121.3992 114.6682 121.8505 123.4797 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20.5888 135.094 -101.2739 1.3309 124.5781 -115.1575 -35.4072 -151.57 84.9801 35.4975 -83.8767 156.2373 175.922 0.4238 -78.7658 41.4703 160.1995 95.8201 -143.9437 -25.2145 -0.4806 179.457 -175.6085 4.329 -0.2419 179.317 0.3077 -179.6264 -0.0335 -179.5844 73.4764 -47.3299 -166.3015 -172.6122 66.5814 -52.3902 -48.976 -169.7823 71.2461 167.1963 -15.9596 49.3844 -133.7716 -70.959 105.885 -22.2044 96.1283 -139.07 -143.1003 -24.7676 100.0341 91.1891 -150.4781 -25.6764 61.982 -176.3945 -60.9749 178.2045 -60.1721 55.2475 -55.9148 65.7086 -178.8717 -1.011 178.2553 -177.9089 1.3574 -178.0739 1.8461 -1.0127 178.9073 179.3956 -60.555 59.4223 59.277 179.3263 -60.6963 -58.6526 61.3967 -178.6259 178.5137 -1.1512 -0.7986 179.5365 0.1169 -179.9819 -179.8024 0.0988 -179.8907 -0.1624 -0.2274 179.5009 -179.7794 0.4943 0.3197 -179.4067 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00123 0.00248 0.00288 0.00367 0.00616 0.00861 0.00876 0.01094 0.01377 0.01695 0.01799 0.02085 0.02374 0.02455 0.02509 0.02698 0.03004 0.03399 0.03649 0.03650 0.03804 0.03831 0.04266 0.04480 0.04545 0.04641 0.04739 0.05193 0.05766 0.05956 0.06185 0.06944 0.07213 0.07290 0.08099 0.08651 0.09186 0.10393 0.10570 0.10977 0.11063 0.11295 0.11797 0.11839 0.12080 0.12273 0.12330 0.13412 0.13878 0.14679 0.15424 0.15520 0.15775 0.18173 0.18901 0.19652 0.20174 0.20491 0.21041 0.21561 0.22631 0.23381 0.23972 0.24011 0.25188 0.25335 0.25972 0.26531 0.28240 0.28605 0.28735 0.29828 0.31014 0.31445 0.32474 0.32910 0.32976 0.33177 0.33306 0.33618 0.34009 0.34157 0.34664 0.34875 0.35076 0.36079 0.36130 0.36361 0.36545 0.36897 0.37221 0.38508 0.38987 0.40595 0.42648 0.44497 0.45576 0.46423 0.49750 0.50410 0.55356 0.56007 Angle between quadratic step and forces= 75.20 degrees. 1 2 0.00016212 0.00000001 0.00000001 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 3.33839 3.32876 2.67717 2.75205 2.67291 2.71368 2.57044 2.74409 2.54557 2.49638 2.50242 2.57409 2.91232 2.91250 2.89402 2.87216 2.06833 2.07122 2.05757 2.05778 2.05650 2.64709 2.64261 2.88876 2.07262 2.06913 2.06683 2.06634 2.06919 2.63245 2.62667 2.04276 2.62404 2.04401 2.62371 2.04537 2.03899 2.04000 1.90465 1.84039 2.12848 1.91126 2.24029 1.79283 1.79595 1.84664 1.90494 1.92358 1.86262 1.96334 1.95810 1.79613 1.94070 1.85766 2.00146 1.93238 1.92667 1.80634 1.92120 1.88511 1.94752 1.98289 1.91659 1.96975 1.90459 1.88444 1.88719 1.90927 1.90806 2.16365 2.07534 2.04295 1.97328 1.87473 1.89601 1.92100 1.92745 1.86762 1.93582 1.93845 1.93914 1.88408 1.88267 1.88134 2.13541 2.01891 2.12880 2.13592 2.06590 2.08136 2.07151 2.10187 2.10979 2.06815 2.10539 2.10965 1.92336 2.14155 2.21828 2.07554 2.08882 2.11882 2.00134 2.12669 2.15513 0.35934 2.35784 -1.76756 0.02323 2.17430 -2.00988 -0.61797 -2.64539 1.48318 0.61955 -1.46393 2.72686 3.07042 0.00740 -1.37472 0.72379 2.79601 1.67238 -2.51229 -0.44008 -0.00839 3.13211 -3.06495 0.07556 -0.00422 3.12967 0.00537 -3.13507 -0.00059 -3.13434 1.28241 -0.82606 -2.90251 -3.01265 1.16207 -0.91438 -0.85479 -2.96326 1.24348 2.91813 -0.27855 0.86192 -2.33475 -1.23847 1.84804 -0.38754 1.67776 -2.42723 -2.49757 -0.43228 1.74593 1.59155 -2.62634 -0.44814 1.08179 -3.07867 -1.06421 3.11026 -1.05020 0.96425 -0.97590 1.14683 -3.12190 -0.01764 3.11114 -3.10510 0.02369 -3.10798 0.03222 -0.01767 3.12252 3.13104 -1.05688 1.03712 1.03458 3.12984 -1.05935 -1.02368 1.07158 -3.11761 3.11565 -0.02009 -0.01394 3.13350 0.00204 -3.14128 -3.13814 0.00172 -3.13969 -0.00283 -0.00397 3.13288 -3.13774 0.00863 0.00558 -3.13124 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00009 0.00005 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00000 -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 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00000 -0.00004 -0.00002 0.00003 -0.00003 -0.00003 -0.00002 0.00003 -0.00000 0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00003 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0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 0.00009 0.00005 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00000 -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 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00000 -0.00004 -0.00002 0.00003 -0.00003 -0.00003 -0.00002 0.00003 -0.00000 0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00016 -0.00019 -0.00014 0.00021 0.00021 0.00023 0.00003 0.00001 0.00001 0.00011 0.00012 0.00008 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 -0.00004 -0.00001 -0.00000 0.00002 0.00002 0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00005 0.00004 0.00006 0.00005 0.00007 0.00009 0.00011 -0.00019 -0.00019 -0.00018 -0.00015 -0.00015 -0.00014 -0.00023 -0.00023 -0.00022 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00003 -0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00006 -0.00005 -0.00006 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 3.33836 3.32873 2.67714 2.75214 2.67296 2.71367 2.57042 2.74410 2.54558 2.49639 2.50241 2.57409 2.91231 2.91253 2.89400 2.87214 2.06832 2.07122 2.05757 2.05777 2.05649 2.64709 2.64260 2.88877 2.07262 2.06913 2.06683 2.06634 2.06919 2.63245 2.62666 2.04276 2.62404 2.04402 2.62372 2.04538 2.03899 2.04000 1.90466 1.84039 2.12847 1.91127 2.24029 1.79284 1.79596 1.84664 1.90497 1.92357 1.86258 1.96333 1.95813 1.79610 1.94066 1.85764 2.00149 1.93238 1.92671 1.80633 1.92121 1.88511 1.94750 1.98287 1.91662 1.96976 1.90458 1.88442 1.88719 1.90925 1.90809 2.16364 2.07534 2.04297 1.97329 1.87473 1.89600 1.92100 1.92745 1.86762 1.93582 1.93844 1.93913 1.88409 1.88268 1.88134 2.13543 2.01891 2.12878 2.13592 2.06589 2.08137 2.07153 2.10187 2.10977 2.06815 2.10540 2.10963 1.92335 2.14155 2.21828 2.07554 2.08883 2.11880 2.00133 2.12669 2.15514 0.35918 2.35765 -1.76770 0.02344 2.17451 -2.00965 -0.61794 -2.64539 1.48320 0.61965 -1.46380 2.72694 3.07039 0.00739 -1.37474 0.72378 2.79602 1.67234 -2.51233 -0.44009 -0.00839 3.13214 -3.06493 0.07560 -0.00420 3.12968 0.00539 -3.13508 -0.00061 -3.13434 1.28242 -0.82605 -2.90252 -3.01264 1.16208 -0.91440 -0.85481 -2.96328 1.24343 2.91816 -0.27849 0.86197 -2.33468 -1.23838 1.84815 -0.38773 1.67756 -2.42741 -2.49772 -0.43242 1.74579 1.59132 -2.62657 -0.44836 1.08180 -3.07866 -1.06420 3.11023 -1.05023 0.96422 -0.97587 1.14686 -3.12187 -0.01767 3.11115 -3.10514 0.02368 -3.10799 0.03222 -0.01767 3.12254 3.13099 -1.05693 1.03706 1.03453 3.12979 -1.05940 -1.02374 1.07152 -3.11767 3.11569 -0.02008 -0.01393 3.13348 0.00205 -3.14126 -3.13815 0.00172 -3.13968 -0.00282 -0.00394 3.13292 -3.13776 0.00861 0.00556 -3.13126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000002 0.000851 0.000162 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.158143e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 1.7666 1.7615 1.4167 1.4563 1.4144 1.436 1.3602 1.4521 1.3471 1.321 1.3242 1.3622 1.5411 1.5412 1.5315 1.5199 1.0945 1.096 1.0888 1.0889 1.0883 1.4008 1.3984 1.5287 1.0968 1.0949 1.0937 1.0935 1.095 1.393 1.39 1.081 1.3886 1.0816 1.3884 1.0824 1.079 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 36 109.1283 105.4465 121.9528 109.5073 128.3593 102.7218 102.9003 105.8049 109.1448 110.2128 106.7203 112.4914 112.1908 102.9104 111.1937 106.4359 114.6752 110.7174 110.3901 103.4958 110.0764 108.0087 111.5845 113.6111 109.8125 112.8584 109.1251 107.9702 108.1278 109.393 109.3236 123.9682 118.9083 117.0527 113.0609 107.4142 108.6333 110.0654 110.435 107.0065 110.9145 111.0651 111.1044 107.9501 107.8691 107.7927 122.3502 115.6751 121.971 122.3793 118.3676 119.2531 118.6889 120.4283 120.882 118.496 120.6297 120.8742 110.2003 122.7018 127.0979 118.9195 119.6807 121.3992 114.6682 121.8505 123.4797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20.5888 135.094 -101.2739 1.3309 124.5781 -115.1575 -35.4072 -151.57 84.9801 35.4975 -83.8767 156.2373 175.922 0.4238 -78.7658 41.4703 160.1995 95.8201 -143.9437 -25.2145 -0.4806 179.457 -175.6085 4.329 -0.2419 179.317 0.3077 -179.6264 -0.0335 -179.5844 73.4764 -47.3299 -166.3015 -172.6122 66.5814 -52.3902 -48.976 -169.7823 71.2461 167.1963 -15.9596 49.3844 -133.7716 -70.959 105.885 -22.2044 96.1283 -139.07 -143.1003 -24.7676 100.0341 91.1891 -150.4781 -25.6764 61.982 -176.3945 -60.9749 178.2045 -60.1721 55.2475 -55.9148 65.7086 -178.8717 -1.011 178.2553 -177.9089 1.3574 -178.0739 1.8461 -1.0127 178.9073 179.3956 -60.555 59.4223 59.277 179.3263 -60.6963 -58.6526 61.3967 -178.6259 178.5137 -1.1512 -0.7986 179.5365 0.1169 -179.9819 -179.8024 0.0988 -179.8907 -0.1624 -0.2274 179.5009 -179.7794 0.4943 0.3197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2045.2068319011 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 -0.0451988921 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.382592 0.000000 4.594696 6.693033 0.000000 3.049443 6.815247 2.258146 0.000000 4.218454 6.517215 3.027703 3.678523 0.000000 5.491196 7.103654 3.149929 4.490639 1.360217 0.000000 5.456019 6.229079 4.836298 5.696224 2.190896 2.258895 0.000000 3.214447 6.102657 1.416696 1.414444 2.494469 3.222807 4.417852 0.000000 5.110745 7.329868 1.456320 2.331086 4.423494 4.572765 6.282694 2.340946 0.000000 4.106452 7.073763 2.337268 1.436020 4.724063 5.273734 6.669080 2.268207 1.531450 0.000000 3.474252 6.820848 2.411263 2.372769 1.452112 2.459562 3.603122 1.541134 3.550657 3.564615 0.000000 2.780532 4.563003 2.427184 2.458439 2.922663 3.717746 4.209006 1.541230 3.263518 3.048622 2.558262 0.000000 6.052056 7.176853 2.455877 3.632793 5.417810 5.377124 6.976752 3.471823 1.519884 2.568820 4.801694 3.880686 0.000000 7.208928 7.830701 3.004100 4.784026 5.706654 5.291160 7.031848 4.315517 2.543040 3.928639 5.387764 4.756544 1.528665 0.000000 1.766599 4.012735 3.747567 3.047776 3.657386 4.706488 4.655406 2.598096 4.423356 3.797408 3.278547 1.400781 5.048229 6.064073 0.000000 4.047962 4.015209 2.731821 3.609462 3.421720 3.787791 4.191952 2.532724 3.585995 3.816306 3.511015 1.398408 3.698020 4.267926 2.387373 0.000000 2.682143 2.719691 4.857958 4.386960 4.628594 5.572986 5.082239 3.879050 5.511708 4.948040 4.540245 2.443185 5.855632 6.804497 1.393032 2.775266 0.000000 4.544853 2.729948 4.113654 4.800518 4.437706 4.805960 4.649445 3.834507 4.857082 4.965171 4.710431 2.443237 4.726618 5.243944 2.780915 1.389973 2.421718 0.000000 4.216957 5.963608 4.153293 4.584270 1.347056 2.210985 1.324222 3.430733 5.541669 5.691842 2.520126 3.309776 6.416021 6.731765 3.637119 3.695927 4.292949 4.338661 0.000000 3.984628 1.761504 4.982547 5.092663 4.940864 5.597585 5.067208 4.341240 5.670826 5.421695 5.113462 2.801533 5.699955 6.435004 2.392878 2.387710 1.388581 1.388409 4.593544 0.000000 6.053019 6.900916 4.272496 5.577941 2.094448 1.321027 1.362152 4.244064 5.716921 6.386634 3.492906 4.347192 6.357138 6.178797 5.152748 4.185871 5.749678 4.883262 2.101055 5.615771 0.000000 5.840409 8.392881 2.054465 2.852492 4.805203 4.819835 6.759931 3.010344 1.094513 2.174680 3.881584 4.191435 2.160368 2.768305 5.344113 4.564768 6.509071 5.877309 6.046616 6.714673 6.057577 0.000000 3.972486 6.368007 2.910395 2.084239 5.199574 5.803012 6.947373 2.722264 2.186695 1.096045 4.174122 2.924345 2.643968 4.135120 3.475486 3.555928 4.411818 4.480553 5.990053 4.825958 6.785652 3.048540 0.000000 4.684922 8.041462 3.226108 2.052916 5.546837 6.102610 7.587606 3.183516 2.206036 1.088817 4.264585 4.078327 3.186481 4.515858 4.688031 4.903680 5.852252 6.031153 6.562655 6.420258 7.280518 2.397334 1.787686 0.000000 4.341858 7.857569 2.545900 2.649809 2.080993 2.646803 4.229214 2.145963 3.513145 3.701030 1.088930 3.475065 4.882926 5.346643 4.291116 4.338981 5.589388 5.623753 3.305530 6.133686 3.851962 3.524107 4.528774 4.207285 0.000000 2.808582 6.866056 3.334293 2.554396 2.065917 3.307620 3.926890 2.161749 4.298654 3.946512 1.088251 2.884705 5.591429 6.338304 3.126982 4.058579 4.389415 5.101890 2.663326 5.217988 4.140901 4.653386 4.473542 4.535438 1.776040 0.000000 6.585278 7.856043 3.378461 4.100908 6.384142 6.403970 8.027784 4.265769 2.123854 2.787563 5.623095 4.706511 1.096782 2.165690 5.737110 4.634134 6.531165 5.576448 7.401430 6.442549 7.425905 2.496977 2.777107 3.070463 5.635254 6.328126 0.000000 5.643490 6.174521 2.700920 3.718926 5.381808 5.453812 6.744992 3.430928 2.138312 2.768107 4.876750 3.383868 1.094937 2.168985 4.445535 3.008050 5.057462 3.840273 6.195501 4.783628 6.284736 3.053658 2.442373 3.570320 5.191656 5.588326 1.761903 0.000000 7.963342 7.981349 3.995692 5.695662 6.621168 6.171350 7.772402 5.236425 3.489860 4.736116 6.378263 5.462318 2.174101 1.093722 6.707783 4.785484 7.284060 5.539025 7.555188 6.756541 6.937745 3.773312 4.751298 5.299323 6.405194 7.311348 2.509683 2.510429 0.000000 7.005308 7.402334 2.705703 4.799041 4.991722 4.428001 6.117214 4.026876 2.815908 4.240078 4.923516 4.388330 2.175790 1.093460 5.754329 3.752659 6.456856 4.732570 5.956262 6.007674 5.210506 3.124016 4.481243 4.985017 4.944537 5.934272 3.079858 2.529783 1.768907 0.000000 7.787169 8.856395 3.389714 5.103953 6.068067 5.567286 7.517778 4.764036 2.808460 4.253563 5.671243 5.478183 2.177421 1.094968 6.805429 5.153966 7.669275 6.228905 7.211113 7.400377 6.552676 2.586751 4.671443 4.639338 5.416498 6.642146 2.522128 3.083167 1.769216 1.768146 0.000000 4.912566 4.867204 2.312912 3.845434 3.472094 3.459098 4.297127 2.686949 3.198037 3.859966 3.639609 2.135538 3.138540 3.387053 3.366266 1.080983 3.856232 2.137530 3.990342 3.367430 3.947523 4.079472 3.767597 4.927411 4.258873 4.419090 4.176607 2.610388 3.919218 2.740529 4.265771 0.000000 2.785562 2.862127 5.834660 5.081051 5.416828 6.457813 5.760103 4.749813 6.431874 5.701779 5.289210 3.419717 6.819149 7.837486 2.153306 3.856900 1.081645 3.402913 4.941614 2.154050 6.576215 7.410399 5.127808 6.510283 6.340731 4.948094 7.422612 6.017130 8.306726 7.524941 8.692559 4.937857 0.000000 5.626889 2.879577 4.711284 5.707146 5.125228 5.250551 5.068925 4.685798 5.415825 5.729299 5.547316 3.420482 5.030393 5.297177 3.863251 2.153264 3.403556 1.082366 5.011492 2.154413 5.185165 6.405860 5.233871 6.795111 6.394681 6.040692 5.881478 4.122192 5.412155 4.731023 6.327420 2.469695 4.299126 0.000000 3.563040 5.671499 4.684370 4.629925 2.132903 3.237419 2.154398 3.682902 5.964023 5.840339 2.841585 3.366452 6.884263 7.392712 3.261014 3.975408 3.828627 4.456847 1.078985 4.378946 3.159662 6.537216 6.043774 6.672511 3.743489 2.571779 7.806364 6.578280 8.205681 6.702218 7.918789 4.513536 4.282840 5.251476 0.000000 7.103781 7.480252 4.957268 6.496625 3.135540 2.101326 2.154803 5.146500 6.353619 7.188528 4.481544 5.240783 6.842655 6.431853 6.111439 4.874540 6.619149 5.474367 3.143039 6.319907 1.079522 6.633142 7.587870 8.082595 4.721704 5.189012 7.922403 6.803211 7.105615 5.393946 6.762425 4.478502 7.467323 5.583546 4.173293 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2897765 0.2149537 0.1906194 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= 2.05D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.01D-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= 586 585 585 585 586 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94347017811 -1777.94347018 1 1.772215054323e+03 -8.275419923978e+03 2.680104144929e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11114 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 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= 2.25D+02 6.40D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 5.19D+01 1.10D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 4.33D-01 5.56D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.64D-03 3.69D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 7.24D-06 2.35D-04. 100 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.42D-08 1.04D-05. 47 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.35D-11 4.10D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.15D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 690 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.909 1.671 225.876 7.249 -1.441 298.372 349.533 3.307 244.088 6.637 -1.301 348.211 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT109703.500S Sat Jul 24 17:46:13 2021 1.05956865e+00 -1.80887954e+00 5.73625247e-01 3.12909274e+02 1.67074758e+00 2.25875669e+02 7.24926795e+00 -1.44091867e+00 2.98372006e+02 -9.2780 -0.0022 -0.0021 -0.0019 8.1304 12.7851 23.6102 27.2217 36.5872 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 23.5333 27.1240 36.3233 61.2111 72.5042 85.2215 117.5202 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21 0.774 1.449 0.927 22 0.779 1.435 0.905 23 0.806 1.367 0.805 24 0.828 1.315 0.735 25 0.861 1.238 0.645 26 0.880 1.195 0.599 27 0.920 1.108 0.515 0.592452e+23 22.772653 52.435971 0.319955e+08 7.505089 17.281106 0.100000e+01 0.000000 0.000000 0.232479e+09 8.366383 19.264310 0.796490e+07 6.901180 15.890555 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9434702 6.329E-9 4.989E-6 0.2781235 0.2970026 -1777.6464676 -1777.6455234 -1777.7148559 1.8232733,0.7926575,-2.6159307,-3.277688,1.1840048,-7.2369934 C01 [X(C14H15Cl2N3O2)] -1.6267349 1.1578552 0.8584181 -0.1015171 -0.1085619 0.1029972 -0.1384549 -0.4322376 0.4261812 0.1484391 0.4168622 -0.7048678 -0.8624714 -0.4846643 -0.027503 -0.468252 -0.3880021 0.0069027 -0.0459189 -0.0026855 -0.1323269 -1.4751832 0.4725927 -0.2429942 0.4915322 -0.9339118 0.0992466 -0.14603 0.0415141 -0.7966188 -1.2656255 0.2439298 0.1711579 0.3602353 -0.943142 -0.1260688 0.2026094 0.0490702 -0.8653933 -0.4318267 0.1028515 0.3333837 0.0047795 -0.2254931 -0.0387602 0.5083118 -0.1338207 -0.4033212 -0.6762095 0.1066276 -0.0008721 0.0749934 -0.2968309 -0.0318622 -0.2840116 0.0997126 -0.1138766 -0.709895 0.1049825 0.0768421 0.0707207 -0.4110117 -0.0180514 0.1492724 -0.1468979 -0.8637402 1.8733708 -0.0289008 0.1675163 -0.1294877 0.9595925 0.1369157 0.1906481 -0.0343279 1.0669915 0.9902752 -0.3245972 0.0271599 -0.34363 0.676265 -0.132808 -0.2024916 0.105142 0.2165989 0.5740052 -0.1526137 -0.006494 -0.2922603 0.686749 0.1407204 0.1209036 -0.0669463 0.2560984 0.2946379 -0.2241854 -0.3349937 0.016164 0.171193 0.0506467 -0.3396297 0.1711501 0.456848 -0.3881831 -0.0355268 0.0224375 -0.0380964 -0.2663424 0.1330911 -0.0545932 0.1046569 -0.3390407 0.136487 -0.0207741 0.0144743 0.0343198 -0.013201 0.0518272 -0.0167698 0.0468326 0.1430363 0.1428792 0.0084491 0.0026814 0.0253443 0.0779318 0.0077503 0.0060986 0.0138044 0.0087975 0.2422474 0.2830417 -0.1947688 0.1692388 0.4849127 -0.6914059 -0.0495349 -0.6101156 0.9757253 -0.0077134 0.0743673 0.0099889 0.1029819 -0.0186078 -0.0415081 -0.0557151 -0.0891835 -0.0233311 -0.3648111 -0.2373542 0.1383991 -0.2267803 -0.3399871 0.1712669 0.0841594 0.1430344 -0.2348295 -0.3539184 -0.0947601 -0.1078434 -0.1253669 -0.1596111 -0.0820141 -0.063084 -0.0516365 -0.0856665 0.6541153 -0.2482237 -0.385659 -0.0869123 0.1482854 0.0696838 -0.3207738 0.1133973 0.3696497 1.1919392 0.7238851 0.1115364 0.7437133 0.4853866 -0.0624912 0.0637553 -0.0888224 0.2286468 0.4987515 -0.0327621 0.1825046 -0.0854641 0.0097879 -0.034076 0.1798961 -0.0426522 0.4767625 -0.207358 -0.0421879 -0.0489179 -0.0832951 -0.047283 -0.0172997 -0.051481 -0.0287565 0.0219994 -0.0282289 -0.1054553 -0.0663956 -0.0119961 -0.1401938 -0.0798008 -0.0445273 -0.0363781 0.0345616 -0.0638375 0.01963 0.107316 -0.0004533 0.070309 0.0240963 0.0923727 -0.0104296 0.0256073 -0.0279231 -0.0112086 0.0555686 -0.0911497 0.0240322 -0.0513957 -0.0274157 -0.0963358 0.0585835 0.0466299 0.0973533 -0.032438 0.0861521 0.1063179 0.0073379 0.0364084 0.0301159 -0.0034358 -0.0615405 0.1195162 0.095642 0.1175272 -0.0108272 -0.04145 0.0783937 -0.0518324 -0.0366712 -0.1173068 -0.1130107 -0.0844822 -0.0907161 0.0171889 -0.0077847 -0.0844735 -0.0032544 -0.0156834 0.0921932 -0.0100713 -0.0089331 0.0084949 -0.1624628 0.131219 -0.0294316 0.0992008 -0.0160085 -0.0531155 0.0953099 0.0976081 0.0959834 0.0250559 -0.0827231 0.0663604 -0.0528371 -0.0074202 -0.1452516 -0.0997829 -0.0911911 -0.119098 0.0454902 -0.0435022 -0.0388494 -0.0072709 0.0201609 0.1463495 -0.0176753 -0.0415872 -0.0044059 0.1394457 0.0245818 -0.047049 0.034121 0.0549077 0.1064321 -0.0234674 -0.0476081 -0.0262635 0.1586435 0.0195451 -0.0462559 0.0231142 0.0841621 0.1135914 -0.055911 0.0229487 -0.0527838 0.1116187 0.073488 0.022324 0.075015 0.0672851 0.1265633 0.0037626 -0.018954 0.0053361 0.2087039 0.0063379 0.004324 -0.0083481 0.0668554 0.1114479 0.0153954 0.0014726 0.0073496 0.1822358 0.0021637 -0.0062407 -0.0042121 0.0089541 306.7698398|25.7124487|242.6120292|5.7635299|-21.2273414|287.775079 -0.000000662 0.000005146 -0.000003128 -0.000002364 -0.000007039 -0.000001774 0.000013424 -0.000008323 -0.000001444 -0.000009065 0.000003857 0.000005040 -0.000007547 -0.000002141 -0.000003797 -0.000007031 -0.000004635 0.000010986 -0.000006600 -0.000006125 0.000006662 0.000004117 -0.000005443 -0.000011885 -0.000018731 0.000016655 0.000004807 0.000002503 0.000004368 0.000004687 -0.000009164 -0.000000518 0.000005792 0.000007554 0.000008454 -0.000000005 0.000004520 0.000000540 -0.000000546 0.000002273 0.000002115 -0.000006422 -0.000002536 -0.000005156 0.000004373 0.000001760 -0.000001886 -0.000001469 -0.000003812 -0.000002626 -0.000003822 -0.000003245 -0.000004669 -0.000002546 0.000005757 -0.000001325 0.000002567 0.000010781 0.000002595 0.000001763 0.000004693 -0.000002142 -0.000001825 0.000002913 0.000002332 0.000000154 0.000001299 0.000002726 -0.000004134 -0.000000586 0.000004657 -0.000003033 -0.000001650 0.000002315 0.000000962 -0.000001264 0.000004629 0.000001388 0.000002372 0.000002737 -0.000003791 0.000001919 0.000000375 -0.000003118 0.000003268 -0.000000443 -0.000002979 0.000001503 -0.000000359 -0.000000458 0.000002691 0.000001293 -0.000001747 0.000000996 -0.000002007 0.000000873 0.000000988 0.000000571 0.000000851 0.000004012 -0.000002848 -0.000000631 -0.000002876 -0.000002642 0.000003953 -0.000002213 -0.000005037 0.000003696 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF31 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction etaconazole_RR CONF31 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 2045.2068319011 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 -0.0451988921 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382592 0.000000 4.594696 6.693033 0.000000 3.049443 6.815247 2.258146 0.000000 4.218454 6.517215 3.027703 3.678523 0.000000 5.491196 7.103654 3.149929 4.490639 1.360217 0.000000 5.456019 6.229079 4.836298 5.696224 2.190896 2.258895 0.000000 3.214447 6.102657 1.416696 1.414444 2.494469 3.222807 4.417852 0.000000 5.110745 7.329868 1.456320 2.331086 4.423494 4.572765 6.282694 2.340946 0.000000 4.106452 7.073763 2.337268 1.436020 4.724063 5.273734 6.669080 2.268207 1.531450 0.000000 3.474252 6.820848 2.411263 2.372769 1.452112 2.459562 3.603122 1.541134 3.550657 3.564615 0.000000 2.780532 4.563003 2.427184 2.458439 2.922663 3.717746 4.209006 1.541230 3.263518 3.048622 2.558262 0.000000 6.052056 7.176853 2.455877 3.632793 5.417810 5.377124 6.976752 3.471823 1.519884 2.568820 4.801694 3.880686 0.000000 7.208928 7.830701 3.004100 4.784026 5.706654 5.291160 7.031848 4.315517 2.543040 3.928639 5.387764 4.756544 1.528665 0.000000 1.766599 4.012735 3.747567 3.047776 3.657386 4.706488 4.655406 2.598096 4.423356 3.797408 3.278547 1.400781 5.048229 6.064073 0.000000 4.047962 4.015209 2.731821 3.609462 3.421720 3.787791 4.191952 2.532724 3.585995 3.816306 3.511015 1.398408 3.698020 4.267926 2.387373 0.000000 2.682143 2.719691 4.857958 4.386960 4.628594 5.572986 5.082239 3.879050 5.511708 4.948040 4.540245 2.443185 5.855632 6.804497 1.393032 2.775266 0.000000 4.544853 2.729948 4.113654 4.800518 4.437706 4.805960 4.649445 3.834507 4.857082 4.965171 4.710431 2.443237 4.726618 5.243944 2.780915 1.389973 2.421718 0.000000 4.216957 5.963608 4.153293 4.584270 1.347056 2.210985 1.324222 3.430733 5.541669 5.691842 2.520126 3.309776 6.416021 6.731765 3.637119 3.695927 4.292949 4.338661 0.000000 3.984628 1.761504 4.982547 5.092663 4.940864 5.597585 5.067208 4.341240 5.670826 5.421695 5.113462 2.801533 5.699955 6.435004 2.392878 2.387710 1.388581 1.388409 4.593544 0.000000 6.053019 6.900916 4.272496 5.577941 2.094448 1.321027 1.362152 4.244064 5.716921 6.386634 3.492906 4.347192 6.357138 6.178797 5.152748 4.185871 5.749678 4.883262 2.101055 5.615771 0.000000 5.840409 8.392881 2.054465 2.852492 4.805203 4.819835 6.759931 3.010344 1.094513 2.174680 3.881584 4.191435 2.160368 2.768305 5.344113 4.564768 6.509071 5.877309 6.046616 6.714673 6.057577 0.000000 3.972486 6.368007 2.910395 2.084239 5.199574 5.803012 6.947373 2.722264 2.186695 1.096045 4.174122 2.924345 2.643968 4.135120 3.475486 3.555928 4.411818 4.480553 5.990053 4.825958 6.785652 3.048540 0.000000 4.684922 8.041462 3.226108 2.052916 5.546837 6.102610 7.587606 3.183516 2.206036 1.088817 4.264585 4.078327 3.186481 4.515858 4.688031 4.903680 5.852252 6.031153 6.562655 6.420258 7.280518 2.397334 1.787686 0.000000 4.341858 7.857569 2.545900 2.649809 2.080993 2.646803 4.229214 2.145963 3.513145 3.701030 1.088930 3.475065 4.882926 5.346643 4.291116 4.338981 5.589388 5.623753 3.305530 6.133686 3.851962 3.524107 4.528774 4.207285 0.000000 2.808582 6.866056 3.334293 2.554396 2.065917 3.307620 3.926890 2.161749 4.298654 3.946512 1.088251 2.884705 5.591429 6.338304 3.126982 4.058579 4.389415 5.101890 2.663326 5.217988 4.140901 4.653386 4.473542 4.535438 1.776040 0.000000 6.585278 7.856043 3.378461 4.100908 6.384142 6.403970 8.027784 4.265769 2.123854 2.787563 5.623095 4.706511 1.096782 2.165690 5.737110 4.634134 6.531165 5.576448 7.401430 6.442549 7.425905 2.496977 2.777107 3.070463 5.635254 6.328126 0.000000 5.643490 6.174521 2.700920 3.718926 5.381808 5.453812 6.744992 3.430928 2.138312 2.768107 4.876750 3.383868 1.094937 2.168985 4.445535 3.008050 5.057462 3.840273 6.195501 4.783628 6.284736 3.053658 2.442373 3.570320 5.191656 5.588326 1.761903 0.000000 7.963342 7.981349 3.995692 5.695662 6.621168 6.171350 7.772402 5.236425 3.489860 4.736116 6.378263 5.462318 2.174101 1.093722 6.707783 4.785484 7.284060 5.539025 7.555188 6.756541 6.937745 3.773312 4.751298 5.299323 6.405194 7.311348 2.509683 2.510429 0.000000 7.005308 7.402334 2.705703 4.799041 4.991722 4.428001 6.117214 4.026876 2.815908 4.240078 4.923516 4.388330 2.175790 1.093460 5.754329 3.752659 6.456856 4.732570 5.956262 6.007674 5.210506 3.124016 4.481243 4.985017 4.944537 5.934272 3.079858 2.529783 1.768907 0.000000 7.787169 8.856395 3.389714 5.103953 6.068067 5.567286 7.517778 4.764036 2.808460 4.253563 5.671243 5.478183 2.177421 1.094968 6.805429 5.153966 7.669275 6.228905 7.211113 7.400377 6.552676 2.586751 4.671443 4.639338 5.416498 6.642146 2.522128 3.083167 1.769216 1.768146 0.000000 4.912566 4.867204 2.312912 3.845434 3.472094 3.459098 4.297127 2.686949 3.198037 3.859966 3.639609 2.135538 3.138540 3.387053 3.366266 1.080983 3.856232 2.137530 3.990342 3.367430 3.947523 4.079472 3.767597 4.927411 4.258873 4.419090 4.176607 2.610388 3.919218 2.740529 4.265771 0.000000 2.785562 2.862127 5.834660 5.081051 5.416828 6.457813 5.760103 4.749813 6.431874 5.701779 5.289210 3.419717 6.819149 7.837486 2.153306 3.856900 1.081645 3.402913 4.941614 2.154050 6.576215 7.410399 5.127808 6.510283 6.340731 4.948094 7.422612 6.017130 8.306726 7.524941 8.692559 4.937857 0.000000 5.626889 2.879577 4.711284 5.707146 5.125228 5.250551 5.068925 4.685798 5.415825 5.729299 5.547316 3.420482 5.030393 5.297177 3.863251 2.153264 3.403556 1.082366 5.011492 2.154413 5.185165 6.405860 5.233871 6.795111 6.394681 6.040692 5.881478 4.122192 5.412155 4.731023 6.327420 2.469695 4.299126 0.000000 3.563040 5.671499 4.684370 4.629925 2.132903 3.237419 2.154398 3.682902 5.964023 5.840339 2.841585 3.366452 6.884263 7.392712 3.261014 3.975408 3.828627 4.456847 1.078985 4.378946 3.159662 6.537216 6.043774 6.672511 3.743489 2.571779 7.806364 6.578280 8.205681 6.702218 7.918789 4.513536 4.282840 5.251476 0.000000 7.103781 7.480252 4.957268 6.496625 3.135540 2.101326 2.154803 5.146500 6.353619 7.188528 4.481544 5.240783 6.842655 6.431853 6.111439 4.874540 6.619149 5.474367 3.143039 6.319907 1.079522 6.633142 7.587870 8.082595 4.721704 5.189012 7.922403 6.803211 7.105615 5.393946 6.762425 4.478502 7.467323 5.583546 4.173293 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2897765 0.2149537 0.1906194 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= 2.05D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.01D-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= 586 585 585 585 586 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94347017814 -1777.94347017809 0.000000000048 -1777.94347018 2 1.772215055490e+03 -8.275419926760e+03 2.680104146544e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1818.900S Sat Jul 24 17:48:16 2021 GINC-DUBNIO PAULAPLA 24-Jul-2021 0 Wavefunction etaconazole_RR CONF31 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9434702 RMSD=4.090e-09 Dipole=-1.6267338,1.1578548,0.858418 Quadrupole=1.8232744,0.7926578,-2.6159322,-3.2776934,1.184001,-7.2369945 PG=C01 [X(C14H15Cl2N3O2)] 0 0.4545813316 -0.8465443297 2.9727938871 0 3.8424436757 2.6097339728 0.6171993754 0 -2.1319894228 -0.0814215237 -0.7468123596 0 -2.1761141502 -0.4700284184 1.4772062911 0 -0.1142436832 -2.3309542365 -0.9346757337 0 -0.4444118148 -2.2735965126 -2.2529665594 0 1.7700484478 -2.645624176 -2.0072661833 0 -1.3552429737 -0.5752418517 0.3301439346 0 -3.1998307133 0.7570235609 -0.2199418693 0 -2.9435256851 0.7291615173 1.2896511734 0 -1.0872291216 -2.0772744321 0.1129767806 0 -0.0512194263 0.2356487242 0.4619406242 0 -3.1686908701 2.1428223961 -0.8433513075 0 -3.3853506149 2.1237371783 -2.356464009 0 0.8020579193 0.1707873604 1.5709489727 0 0.3538786736 1.0426089764 -0.6058868583 0 1.9898993479 0.8960149714 1.631086477 0 1.5360917773 1.7731780066 -0.5801032553 0 1.209660002 -2.5469912157 -0.8115239933 0 2.3402468303 1.692333196 0.5488241846 0 0.7161722354 -2.470728192 -2.8523786014 0 -4.1393971661 0.2507547553 -0.4625624487 0 -2.3652151115 1.6009283386 1.6165971263 0 -3.8514360423 0.6443102605 1.8846487975 0 -2.0293812204 -2.554714732 -0.1519169062 0 -0.7090709932 -2.5139029635 1.0352789965 0 -3.9517004091 2.7384949128 -0.3585812664 0 -2.2108666733 2.614363963 -0.6002268989 0 -3.3669256367 3.1375884589 -2.7663333661 0 -2.6059464736 1.5433563631 -2.8578045184 0 -4.3517139702 1.6760427586 -2.6107611258 0 -0.2799086369 1.0940331594 -1.4800689239 0 2.6266498075 0.8330185741 2.5031737261 0 1.8221359965 2.3892260656 -1.4228243131 0 1.7016527432 -2.6210206797 0.1459054745 0 0.8047929493 -2.4959853047 -3.9279599123 Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF31 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum etaconazole_RR CONF31 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 2045.2068319011 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 -0.0451988921 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382592 0.000000 4.594696 6.693033 0.000000 3.049443 6.815247 2.258146 0.000000 4.218454 6.517215 3.027703 3.678523 0.000000 5.491196 7.103654 3.149929 4.490639 1.360217 0.000000 5.456019 6.229079 4.836298 5.696224 2.190896 2.258895 0.000000 3.214447 6.102657 1.416696 1.414444 2.494469 3.222807 4.417852 0.000000 5.110745 7.329868 1.456320 2.331086 4.423494 4.572765 6.282694 2.340946 0.000000 4.106452 7.073763 2.337268 1.436020 4.724063 5.273734 6.669080 2.268207 1.531450 0.000000 3.474252 6.820848 2.411263 2.372769 1.452112 2.459562 3.603122 1.541134 3.550657 3.564615 0.000000 2.780532 4.563003 2.427184 2.458439 2.922663 3.717746 4.209006 1.541230 3.263518 3.048622 2.558262 0.000000 6.052056 7.176853 2.455877 3.632793 5.417810 5.377124 6.976752 3.471823 1.519884 2.568820 4.801694 3.880686 0.000000 7.208928 7.830701 3.004100 4.784026 5.706654 5.291160 7.031848 4.315517 2.543040 3.928639 5.387764 4.756544 1.528665 0.000000 1.766599 4.012735 3.747567 3.047776 3.657386 4.706488 4.655406 2.598096 4.423356 3.797408 3.278547 1.400781 5.048229 6.064073 0.000000 4.047962 4.015209 2.731821 3.609462 3.421720 3.787791 4.191952 2.532724 3.585995 3.816306 3.511015 1.398408 3.698020 4.267926 2.387373 0.000000 2.682143 2.719691 4.857958 4.386960 4.628594 5.572986 5.082239 3.879050 5.511708 4.948040 4.540245 2.443185 5.855632 6.804497 1.393032 2.775266 0.000000 4.544853 2.729948 4.113654 4.800518 4.437706 4.805960 4.649445 3.834507 4.857082 4.965171 4.710431 2.443237 4.726618 5.243944 2.780915 1.389973 2.421718 0.000000 4.216957 5.963608 4.153293 4.584270 1.347056 2.210985 1.324222 3.430733 5.541669 5.691842 2.520126 3.309776 6.416021 6.731765 3.637119 3.695927 4.292949 4.338661 0.000000 3.984628 1.761504 4.982547 5.092663 4.940864 5.597585 5.067208 4.341240 5.670826 5.421695 5.113462 2.801533 5.699955 6.435004 2.392878 2.387710 1.388581 1.388409 4.593544 0.000000 6.053019 6.900916 4.272496 5.577941 2.094448 1.321027 1.362152 4.244064 5.716921 6.386634 3.492906 4.347192 6.357138 6.178797 5.152748 4.185871 5.749678 4.883262 2.101055 5.615771 0.000000 5.840409 8.392881 2.054465 2.852492 4.805203 4.819835 6.759931 3.010344 1.094513 2.174680 3.881584 4.191435 2.160368 2.768305 5.344113 4.564768 6.509071 5.877309 6.046616 6.714673 6.057577 0.000000 3.972486 6.368007 2.910395 2.084239 5.199574 5.803012 6.947373 2.722264 2.186695 1.096045 4.174122 2.924345 2.643968 4.135120 3.475486 3.555928 4.411818 4.480553 5.990053 4.825958 6.785652 3.048540 0.000000 4.684922 8.041462 3.226108 2.052916 5.546837 6.102610 7.587606 3.183516 2.206036 1.088817 4.264585 4.078327 3.186481 4.515858 4.688031 4.903680 5.852252 6.031153 6.562655 6.420258 7.280518 2.397334 1.787686 0.000000 4.341858 7.857569 2.545900 2.649809 2.080993 2.646803 4.229214 2.145963 3.513145 3.701030 1.088930 3.475065 4.882926 5.346643 4.291116 4.338981 5.589388 5.623753 3.305530 6.133686 3.851962 3.524107 4.528774 4.207285 0.000000 2.808582 6.866056 3.334293 2.554396 2.065917 3.307620 3.926890 2.161749 4.298654 3.946512 1.088251 2.884705 5.591429 6.338304 3.126982 4.058579 4.389415 5.101890 2.663326 5.217988 4.140901 4.653386 4.473542 4.535438 1.776040 0.000000 6.585278 7.856043 3.378461 4.100908 6.384142 6.403970 8.027784 4.265769 2.123854 2.787563 5.623095 4.706511 1.096782 2.165690 5.737110 4.634134 6.531165 5.576448 7.401430 6.442549 7.425905 2.496977 2.777107 3.070463 5.635254 6.328126 0.000000 5.643490 6.174521 2.700920 3.718926 5.381808 5.453812 6.744992 3.430928 2.138312 2.768107 4.876750 3.383868 1.094937 2.168985 4.445535 3.008050 5.057462 3.840273 6.195501 4.783628 6.284736 3.053658 2.442373 3.570320 5.191656 5.588326 1.761903 0.000000 7.963342 7.981349 3.995692 5.695662 6.621168 6.171350 7.772402 5.236425 3.489860 4.736116 6.378263 5.462318 2.174101 1.093722 6.707783 4.785484 7.284060 5.539025 7.555188 6.756541 6.937745 3.773312 4.751298 5.299323 6.405194 7.311348 2.509683 2.510429 0.000000 7.005308 7.402334 2.705703 4.799041 4.991722 4.428001 6.117214 4.026876 2.815908 4.240078 4.923516 4.388330 2.175790 1.093460 5.754329 3.752659 6.456856 4.732570 5.956262 6.007674 5.210506 3.124016 4.481243 4.985017 4.944537 5.934272 3.079858 2.529783 1.768907 0.000000 7.787169 8.856395 3.389714 5.103953 6.068067 5.567286 7.517778 4.764036 2.808460 4.253563 5.671243 5.478183 2.177421 1.094968 6.805429 5.153966 7.669275 6.228905 7.211113 7.400377 6.552676 2.586751 4.671443 4.639338 5.416498 6.642146 2.522128 3.083167 1.769216 1.768146 0.000000 4.912566 4.867204 2.312912 3.845434 3.472094 3.459098 4.297127 2.686949 3.198037 3.859966 3.639609 2.135538 3.138540 3.387053 3.366266 1.080983 3.856232 2.137530 3.990342 3.367430 3.947523 4.079472 3.767597 4.927411 4.258873 4.419090 4.176607 2.610388 3.919218 2.740529 4.265771 0.000000 2.785562 2.862127 5.834660 5.081051 5.416828 6.457813 5.760103 4.749813 6.431874 5.701779 5.289210 3.419717 6.819149 7.837486 2.153306 3.856900 1.081645 3.402913 4.941614 2.154050 6.576215 7.410399 5.127808 6.510283 6.340731 4.948094 7.422612 6.017130 8.306726 7.524941 8.692559 4.937857 0.000000 5.626889 2.879577 4.711284 5.707146 5.125228 5.250551 5.068925 4.685798 5.415825 5.729299 5.547316 3.420482 5.030393 5.297177 3.863251 2.153264 3.403556 1.082366 5.011492 2.154413 5.185165 6.405860 5.233871 6.795111 6.394681 6.040692 5.881478 4.122192 5.412155 4.731023 6.327420 2.469695 4.299126 0.000000 3.563040 5.671499 4.684370 4.629925 2.132903 3.237419 2.154398 3.682902 5.964023 5.840339 2.841585 3.366452 6.884263 7.392712 3.261014 3.975408 3.828627 4.456847 1.078985 4.378946 3.159662 6.537216 6.043774 6.672511 3.743489 2.571779 7.806364 6.578280 8.205681 6.702218 7.918789 4.513536 4.282840 5.251476 0.000000 7.103781 7.480252 4.957268 6.496625 3.135540 2.101326 2.154803 5.146500 6.353619 7.188528 4.481544 5.240783 6.842655 6.431853 6.111439 4.874540 6.619149 5.474367 3.143039 6.319907 1.079522 6.633142 7.587870 8.082595 4.721704 5.189012 7.922403 6.803211 7.105615 5.393946 6.762425 4.478502 7.467323 5.583546 4.173293 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2897765 0.2149537 0.1906194 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= 2.05D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.01D-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= 586 585 585 585 586 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94347017814 -1777.94347017805 0.000000000090 -1777.94347018 2 1.772215055490e+03 -8.275419926760e+03 2.680104146544e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0143 247.26 0.0013 0.000 83 86 0.21654 84 86 -0.38890 85 87 0.53854 -1777.75919866 2 Singlet-A 5.4854 226.02 0.0399 0.000 83 86 0.36699 84 86 0.33807 84 87 0.24945 85 86 0.41674 3 Singlet-A 5.5198 224.62 0.0556 0.000 83 86 -0.38500 84 86 -0.26200 84 87 0.25332 85 86 0.42864 85 87 -0.10433 4 Singlet-A 5.6098 221.01 0.0260 0.000 83 87 0.51440 84 87 0.41683 85 86 -0.18654 5 Singlet-A 5.7822 214.43 0.0010 0.000 85 88 0.29934 85 89 0.62342 6 Singlet-A 5.8457 212.10 0.0012 0.000 81 86 0.36900 82 86 0.59547 7 Singlet-A 5.9152 209.60 0.0196 0.000 81 86 0.55804 82 86 -0.33053 83 86 -0.21769 8 Singlet-A 5.9755 207.49 0.0542 0.000 82 87 0.66509 83 87 0.12155 85 87 0.10658 9 Singlet-A 6.0081 206.36 0.2196 0.000 81 87 0.40483 82 87 0.12294 83 86 0.18108 83 87 -0.14398 83 89 -0.15174 84 86 -0.18867 84 87 0.11719 84 88 0.15688 84 89 0.24621 85 87 -0.22173 85 88 -0.12193 85 89 0.10594 10 Singlet-A 6.0277 205.69 0.0112 0.000 81 87 -0.37778 83 87 0.14648 83 88 -0.11725 83 89 -0.25908 84 88 0.21137 84 89 0.42563 PT53917.100S Sat Jul 24 18:44:38 2021 GINC-DUBNIO PAULAPLA 24-Jul-2021 0 Electronic spectrum etaconazole_RR CONF31 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9434702 RMSD=4.085e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 0.4545813316 -0.8465443297 2.9727938871 0 3.8424436757 2.6097339728 0.6171993754 0 -2.1319894228 -0.0814215237 -0.7468123596 0 -2.1761141502 -0.4700284184 1.4772062911 0 -0.1142436832 -2.3309542365 -0.9346757337 0 -0.4444118148 -2.2735965126 -2.2529665594 0 1.7700484478 -2.645624176 -2.0072661833 0 -1.3552429737 -0.5752418517 0.3301439346 0 -3.1998307133 0.7570235609 -0.2199418693 0 -2.9435256851 0.7291615173 1.2896511734 0 -1.0872291216 -2.0772744321 0.1129767806 0 -0.0512194263 0.2356487242 0.4619406242 0 -3.1686908701 2.1428223961 -0.8433513075 0 -3.3853506149 2.1237371783 -2.356464009 0 0.8020579193 0.1707873604 1.5709489727 0 0.3538786736 1.0426089764 -0.6058868583 0 1.9898993479 0.8960149714 1.631086477 0 1.5360917773 1.7731780066 -0.5801032553 0 1.209660002 -2.5469912157 -0.8115239933 0 2.3402468303 1.692333196 0.5488241846 0 0.7161722354 -2.470728192 -2.8523786014 0 -4.1393971661 0.2507547553 -0.4625624487 0 -2.3652151115 1.6009283386 1.6165971263 0 -3.8514360423 0.6443102605 1.8846487975 0 -2.0293812204 -2.554714732 -0.1519169062 0 -0.7090709932 -2.5139029635 1.0352789965 0 -3.9517004091 2.7384949128 -0.3585812664 0 -2.2108666733 2.614363963 -0.6002268989 0 -3.3669256367 3.1375884589 -2.7663333661 0 -2.6059464736 1.5433563631 -2.8578045184 0 -4.3517139702 1.6760427586 -2.6107611258 0 -0.2799086369 1.0940331594 -1.4800689239 0 2.6266498075 0.8330185741 2.5031737261 0 1.8221359965 2.3892260656 -1.4228243131 0 1.7016527432 -2.6210206797 0.1459054745 0 0.8047929493 -2.4959853047 -3.9279599123 Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF31 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point etaconazole_RR CONF31 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 2045.2068319011 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 -0.0451988921 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382592 0.000000 4.594696 6.693033 0.000000 3.049443 6.815247 2.258146 0.000000 4.218454 6.517215 3.027703 3.678523 0.000000 5.491196 7.103654 3.149929 4.490639 1.360217 0.000000 5.456019 6.229079 4.836298 5.696224 2.190896 2.258895 0.000000 3.214447 6.102657 1.416696 1.414444 2.494469 3.222807 4.417852 0.000000 5.110745 7.329868 1.456320 2.331086 4.423494 4.572765 6.282694 2.340946 0.000000 4.106452 7.073763 2.337268 1.436020 4.724063 5.273734 6.669080 2.268207 1.531450 0.000000 3.474252 6.820848 2.411263 2.372769 1.452112 2.459562 3.603122 1.541134 3.550657 3.564615 0.000000 2.780532 4.563003 2.427184 2.458439 2.922663 3.717746 4.209006 1.541230 3.263518 3.048622 2.558262 0.000000 6.052056 7.176853 2.455877 3.632793 5.417810 5.377124 6.976752 3.471823 1.519884 2.568820 4.801694 3.880686 0.000000 7.208928 7.830701 3.004100 4.784026 5.706654 5.291160 7.031848 4.315517 2.543040 3.928639 5.387764 4.756544 1.528665 0.000000 1.766599 4.012735 3.747567 3.047776 3.657386 4.706488 4.655406 2.598096 4.423356 3.797408 3.278547 1.400781 5.048229 6.064073 0.000000 4.047962 4.015209 2.731821 3.609462 3.421720 3.787791 4.191952 2.532724 3.585995 3.816306 3.511015 1.398408 3.698020 4.267926 2.387373 0.000000 2.682143 2.719691 4.857958 4.386960 4.628594 5.572986 5.082239 3.879050 5.511708 4.948040 4.540245 2.443185 5.855632 6.804497 1.393032 2.775266 0.000000 4.544853 2.729948 4.113654 4.800518 4.437706 4.805960 4.649445 3.834507 4.857082 4.965171 4.710431 2.443237 4.726618 5.243944 2.780915 1.389973 2.421718 0.000000 4.216957 5.963608 4.153293 4.584270 1.347056 2.210985 1.324222 3.430733 5.541669 5.691842 2.520126 3.309776 6.416021 6.731765 3.637119 3.695927 4.292949 4.338661 0.000000 3.984628 1.761504 4.982547 5.092663 4.940864 5.597585 5.067208 4.341240 5.670826 5.421695 5.113462 2.801533 5.699955 6.435004 2.392878 2.387710 1.388581 1.388409 4.593544 0.000000 6.053019 6.900916 4.272496 5.577941 2.094448 1.321027 1.362152 4.244064 5.716921 6.386634 3.492906 4.347192 6.357138 6.178797 5.152748 4.185871 5.749678 4.883262 2.101055 5.615771 0.000000 5.840409 8.392881 2.054465 2.852492 4.805203 4.819835 6.759931 3.010344 1.094513 2.174680 3.881584 4.191435 2.160368 2.768305 5.344113 4.564768 6.509071 5.877309 6.046616 6.714673 6.057577 0.000000 3.972486 6.368007 2.910395 2.084239 5.199574 5.803012 6.947373 2.722264 2.186695 1.096045 4.174122 2.924345 2.643968 4.135120 3.475486 3.555928 4.411818 4.480553 5.990053 4.825958 6.785652 3.048540 0.000000 4.684922 8.041462 3.226108 2.052916 5.546837 6.102610 7.587606 3.183516 2.206036 1.088817 4.264585 4.078327 3.186481 4.515858 4.688031 4.903680 5.852252 6.031153 6.562655 6.420258 7.280518 2.397334 1.787686 0.000000 4.341858 7.857569 2.545900 2.649809 2.080993 2.646803 4.229214 2.145963 3.513145 3.701030 1.088930 3.475065 4.882926 5.346643 4.291116 4.338981 5.589388 5.623753 3.305530 6.133686 3.851962 3.524107 4.528774 4.207285 0.000000 2.808582 6.866056 3.334293 2.554396 2.065917 3.307620 3.926890 2.161749 4.298654 3.946512 1.088251 2.884705 5.591429 6.338304 3.126982 4.058579 4.389415 5.101890 2.663326 5.217988 4.140901 4.653386 4.473542 4.535438 1.776040 0.000000 6.585278 7.856043 3.378461 4.100908 6.384142 6.403970 8.027784 4.265769 2.123854 2.787563 5.623095 4.706511 1.096782 2.165690 5.737110 4.634134 6.531165 5.576448 7.401430 6.442549 7.425905 2.496977 2.777107 3.070463 5.635254 6.328126 0.000000 5.643490 6.174521 2.700920 3.718926 5.381808 5.453812 6.744992 3.430928 2.138312 2.768107 4.876750 3.383868 1.094937 2.168985 4.445535 3.008050 5.057462 3.840273 6.195501 4.783628 6.284736 3.053658 2.442373 3.570320 5.191656 5.588326 1.761903 0.000000 7.963342 7.981349 3.995692 5.695662 6.621168 6.171350 7.772402 5.236425 3.489860 4.736116 6.378263 5.462318 2.174101 1.093722 6.707783 4.785484 7.284060 5.539025 7.555188 6.756541 6.937745 3.773312 4.751298 5.299323 6.405194 7.311348 2.509683 2.510429 0.000000 7.005308 7.402334 2.705703 4.799041 4.991722 4.428001 6.117214 4.026876 2.815908 4.240078 4.923516 4.388330 2.175790 1.093460 5.754329 3.752659 6.456856 4.732570 5.956262 6.007674 5.210506 3.124016 4.481243 4.985017 4.944537 5.934272 3.079858 2.529783 1.768907 0.000000 7.787169 8.856395 3.389714 5.103953 6.068067 5.567286 7.517778 4.764036 2.808460 4.253563 5.671243 5.478183 2.177421 1.094968 6.805429 5.153966 7.669275 6.228905 7.211113 7.400377 6.552676 2.586751 4.671443 4.639338 5.416498 6.642146 2.522128 3.083167 1.769216 1.768146 0.000000 4.912566 4.867204 2.312912 3.845434 3.472094 3.459098 4.297127 2.686949 3.198037 3.859966 3.639609 2.135538 3.138540 3.387053 3.366266 1.080983 3.856232 2.137530 3.990342 3.367430 3.947523 4.079472 3.767597 4.927411 4.258873 4.419090 4.176607 2.610388 3.919218 2.740529 4.265771 0.000000 2.785562 2.862127 5.834660 5.081051 5.416828 6.457813 5.760103 4.749813 6.431874 5.701779 5.289210 3.419717 6.819149 7.837486 2.153306 3.856900 1.081645 3.402913 4.941614 2.154050 6.576215 7.410399 5.127808 6.510283 6.340731 4.948094 7.422612 6.017130 8.306726 7.524941 8.692559 4.937857 0.000000 5.626889 2.879577 4.711284 5.707146 5.125228 5.250551 5.068925 4.685798 5.415825 5.729299 5.547316 3.420482 5.030393 5.297177 3.863251 2.153264 3.403556 1.082366 5.011492 2.154413 5.185165 6.405860 5.233871 6.795111 6.394681 6.040692 5.881478 4.122192 5.412155 4.731023 6.327420 2.469695 4.299126 0.000000 3.563040 5.671499 4.684370 4.629925 2.132903 3.237419 2.154398 3.682902 5.964023 5.840339 2.841585 3.366452 6.884263 7.392712 3.261014 3.975408 3.828627 4.456847 1.078985 4.378946 3.159662 6.537216 6.043774 6.672511 3.743489 2.571779 7.806364 6.578280 8.205681 6.702218 7.918789 4.513536 4.282840 5.251476 0.000000 7.103781 7.480252 4.957268 6.496625 3.135540 2.101326 2.154803 5.146500 6.353619 7.188528 4.481544 5.240783 6.842655 6.431853 6.111439 4.874540 6.619149 5.474367 3.143039 6.319907 1.079522 6.633142 7.587870 8.082595 4.721704 5.189012 7.922403 6.803211 7.105615 5.393946 6.762425 4.478502 7.467323 5.583546 4.173293 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2897765 0.2149537 0.1906194 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= 1.00D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 5.02D-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 -1777.94752996049 -1778.01170047267 -0.064170512182 -1778.01160741583 0.000093056841 -1778.01216300384 -0.000555588006 -1778.01220133443 -0.000038330594 -1778.01220556195 -0.000004227526 -1778.01220610711 -0.000000545158 -1778.01220614588 -0.000000038766 -1778.01220615172 -0.000000005843 -1778.01220615213 -0.000000000412 -1778.01220615217 -0.000000000036 -1778.01220615227 -0.000000000103 -1778.01220615223 0.000000000048 -1778.01220615 13 1.771907582504e+03 -8.275548323713e+03 2.680471280508e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603598898 LenY= 6602396586 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT53564.300S Sat Jul 24 19:40:33 2021 GINC-DUBNIO PAULAPLA 24-Jul-2021 0 Single Point etaconazole_RR CONF31 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0122062 RMSD=2.526e-09 Dipole=-1.6168665,1.1147642,0.8451209 Quadrupole=1.6742162,0.8427354,-2.5169516,-3.203441,1.1193544,-7.0965033 PG=C01 [X(C14H15Cl2N3O2)] 0 0.4545813316 -0.8465443297 2.9727938871 0 3.8424436757 2.6097339728 0.6171993754 0 -2.1319894228 -0.0814215237 -0.7468123596 0 -2.1761141502 -0.4700284184 1.4772062911 0 -0.1142436832 -2.3309542365 -0.9346757337 0 -0.4444118148 -2.2735965126 -2.2529665594 0 1.7700484478 -2.645624176 -2.0072661833 0 -1.3552429737 -0.5752418517 0.3301439346 0 -3.1998307133 0.7570235609 -0.2199418693 0 -2.9435256851 0.7291615173 1.2896511734 0 -1.0872291216 -2.0772744321 0.1129767806 0 -0.0512194263 0.2356487242 0.4619406242 0 -3.1686908701 2.1428223961 -0.8433513075 0 -3.3853506149 2.1237371783 -2.356464009 0 0.8020579193 0.1707873604 1.5709489727 0 0.3538786736 1.0426089764 -0.6058868583 0 1.9898993479 0.8960149714 1.631086477 0 1.5360917773 1.7731780066 -0.5801032553 0 1.209660002 -2.5469912157 -0.8115239933 0 2.3402468303 1.692333196 0.5488241846 0 0.7161722354 -2.470728192 -2.8523786014 0 -4.1393971661 0.2507547553 -0.4625624487 0 -2.3652151115 1.6009283386 1.6165971263 0 -3.8514360423 0.6443102605 1.8846487975 0 -2.0293812204 -2.554714732 -0.1519169062 0 -0.7090709932 -2.5139029635 1.0352789965 0 -3.9517004091 2.7384949128 -0.3585812664 0 -2.2108666733 2.614363963 -0.6002268989 0 -3.3669256367 3.1375884589 -2.7663333661 0 -2.6059464736 1.5433563631 -2.8578045184 0 -4.3517139702 1.6760427586 -2.6107611258 0 -0.2799086369 1.0940331594 -1.4800689239 0 2.6266498075 0.8330185741 2.5031737261 0 1.8221359965 2.3892260656 -1.4228243131 0 1.7016527432 -2.6210206797 0.1459054745 0 0.8047929493 -2.4959853047 -3.9279599123