Gaussian 16 GINC-CIBELES2-315 PAULAPLA Optimization difenoconazole_RS CONF98 octanol EM64L-G16RevC.01 20-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2557150/Gau-28998.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2557150/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CONF98 #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 difenoconazole_RS CONF98 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7331 1.7322 1.3933 1.4266 1.3953 1.4166 1.3594 1.3671 1.3343 1.4382 1.336 1.3075 1.3112 1.3486 1.5312 1.5286 1.5277 1.513 1.0934 1.0882 1.0904 1.0899 1.0954 1.3929 1.3932 1.0911 1.0915 1.0904 1.3875 1.3821 1.0813 1.387 1.0819 1.3868 1.0821 1.0785 1.079 1.3865 1.3888 1.3857 1.0822 1.3858 1.0824 1.3854 1.0813 1.3862 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.9983 106.4514 121.5201 121.5154 109.8539 128.5368 102.6651 102.5252 106.1547 110.6314 111.9818 107.8404 110.9214 109.2064 102.876 110.2191 108.7565 113.9894 110.8287 109.881 112.0089 107.9786 109.2425 110.791 109.1597 107.546 102.9731 108.6224 111.2088 113.5545 111.9073 108.4751 123.779 119.4272 116.7373 109.8997 111.8711 111.148 107.9101 107.5972 108.2619 121.7027 116.0883 122.1989 122.3526 119.3993 118.2452 119.2209 119.5606 121.2183 119.3353 120.4079 120.2563 123.0176 116.8076 120.1324 110.0557 123.1846 126.753 114.8977 121.8075 123.2945 116.998 122.3798 120.5165 119.9117 120.0859 119.9996 119.5888 121.2462 119.1621 119.4507 119.74 120.8077 119.6984 119.5904 120.708 119.5926 119.5787 120.8281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -17.2819 -134.0179 103.9055 -3.4597 118.4535 -121.0295 32.5082 151.1021 -89.3585 -33.7281 -154.417 86.278 30.7753 -151.5958 -138.9503 44.773 177.2467 0.4856 -94.4799 27.7747 144.4529 81.6246 -156.1208 -39.4426 -0.4703 -179.5851 -176.94 3.9452 -0.3592 179.4505 0.2289 179.3042 0.0902 -179.7163 53.1761 -67.4601 174.2911 -62.5132 176.8506 58.6018 176.866 56.2298 -62.019 44.1624 -138.6611 162.5567 -20.2668 -78.7253 98.4512 22.3457 139.598 -97.1778 -96.9796 20.2727 143.4968 138.4413 -104.3064 18.9177 174.0079 -66.1424 55.0106 -70.9157 48.934 170.0871 54.1688 174.0184 -64.8285 0.1773 178.9737 -177.0691 1.7273 -178.1122 1.2525 -0.74 178.6248 177.3381 -2.8517 -1.5217 178.2885 -0.4323 179.8407 -179.8041 0.4689 177.8232 0.2703 -1.9837 -179.5367 -177.0248 0.6763 2.7026 -179.5962 -176.1048 3.2808 0.2453 179.6309 176.5963 -2.7725 0.4476 -178.9212 -0.7539 179.7018 179.86 0.3157 -0.6231 -179.9858 178.7589 -0.6038 -179.7223 0.5792 -0.183 -179.8814 -179.5865 0.112 -0.231 179.4675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 739 A 712 A 1142 739 2707.8952849097 44 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= 712 RedAO= T EigKep= 1.39D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.96D-07 NBFU= 709 Berny optimization. local minimum Step number 94 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00000 0.00025 0.00270 0.00356 0.00541 0.00655 0.00940 0.01044 0.01271 0.01411 0.01661 0.01856 0.01978 0.02102 0.02171 0.02209 0.02247 0.02258 0.02272 0.02272 0.02276 0.02282 0.02313 0.02320 0.02462 0.02601 0.02659 0.03089 0.03460 0.03814 0.04188 0.04746 0.04960 0.05138 0.05408 0.05571 0.05648 0.05878 0.05972 0.07368 0.07572 0.08497 0.09453 0.09811 0.10877 0.11156 0.11921 0.12184 0.12818 0.13786 0.14400 0.15415 0.15583 0.15678 0.15888 0.15978 0.16013 0.16044 0.16070 0.16192 0.16439 0.17720 0.18533 0.18970 0.19552 0.20465 0.21359 0.22184 0.22523 0.22847 0.23181 0.23878 0.24207 0.24290 0.25526 0.25613 0.27001 0.27303 0.28165 0.29044 0.30320 0.30664 0.31702 0.33348 0.33854 0.34224 0.34342 0.34512 0.34721 0.34746 0.34845 0.35289 0.35392 0.35655 0.35716 0.35749 0.35832 0.35877 0.36004 0.36077 0.36190 0.36689 0.37493 0.38147 0.40342 0.41214 0.41413 0.41634 0.42981 0.43362 0.44543 0.45567 0.46061 0.47089 0.47900 0.48002 0.48324 0.48549 0.49112 0.50907 0.52708 0.56510 0.58986 0.63044 0.65575 -7.95239537e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34254 3.33789 2.68198 2.74475 2.67485 2.71621 2.59978 2.63303 2.57007 2.74273 2.54286 2.49579 2.50446 2.57448 2.90890 2.90571 2.89316 2.86870 2.06433 2.05370 2.06029 2.05847 2.06849 2.64326 2.64858 2.06793 2.06452 2.06446 2.63341 2.61959 2.04492 2.63031 2.04303 2.63396 2.04697 2.03755 2.03981 2.62448 2.62900 2.63437 2.04694 2.63042 2.04756 2.62841 2.04599 2.63136 2.04595 1.91650 1.85749 2.08064 2.12406 1.91183 2.24620 1.79357 1.79589 1.84904 1.93513 1.94580 1.87072 1.94211 1.91876 1.79350 1.91800 1.87331 1.99700 1.93950 1.93380 1.96359 1.88019 1.90009 1.92666 1.88962 1.90289 1.79729 1.88215 1.92328 1.98346 1.95300 1.91953 2.16744 2.08025 2.03506 1.91626 1.93459 1.92552 1.89624 1.89266 1.89777 2.12872 2.01767 2.13674 2.13593 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-0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 3.34255 3.33789 2.68198 2.74475 2.67484 2.71621 2.59978 2.63302 2.57007 2.74273 2.54285 2.49578 2.50445 2.57447 2.90891 2.90571 2.89316 2.86870 2.06433 2.05370 2.06029 2.05847 2.06849 2.64325 2.64857 2.06794 2.06452 2.06446 2.63341 2.61959 2.04492 2.63031 2.04303 2.63396 2.04697 2.03755 2.03981 2.62449 2.62899 2.63436 2.04694 2.63042 2.04755 2.62842 2.04599 2.63135 2.04595 1.91650 1.85749 2.08064 2.12406 1.91183 2.24619 1.79357 1.79588 1.84905 1.93514 1.94578 1.87072 1.94211 1.91876 1.79350 1.91800 1.87332 1.99700 1.93950 1.93380 1.96360 1.88020 1.90008 1.92666 1.88961 1.90288 1.79729 1.88216 1.92329 1.98346 1.95300 1.91953 2.16743 2.08025 2.03506 1.91626 1.93460 1.92552 1.89624 1.89266 1.89777 2.12872 2.01768 2.13673 2.13593 2.06674 2.08052 2.07654 2.09549 2.11115 2.08139 2.11557 2.08622 2.15163 2.03089 2.10060 1.92307 2.14297 2.21714 2.00038 2.12705 2.15576 2.07494 2.08739 2.11970 2.08412 2.08996 2.10911 2.08429 2.09119 2.10770 2.07636 2.10165 2.10517 2.07633 2.10177 2.10508 2.07943 2.07820 2.12555 -0.24068 -2.26463 1.87459 -0.13336 1.99926 -2.17967 0.54431 2.61149 -1.57333 -0.61587 -2.71780 1.46999 0.17226 -2.98241 -1.80272 1.38956 3.10276 0.00741 -1.67335 0.45413 2.51528 1.41239 -2.74332 -0.68216 -0.00776 3.13548 -3.09893 0.04430 -0.00487 3.13486 0.00442 -3.13890 0.00043 -3.13926 0.94159 -1.15931 3.04219 -1.06889 3.11339 1.03171 3.10112 1.00022 -1.08147 0.87438 -2.29996 2.93451 -0.23983 -1.27893 1.82991 0.44845 2.47939 -1.61671 -1.62984 0.40111 2.58819 2.44716 -1.80507 0.38201 3.04532 -1.14274 0.96035 -1.23114 0.86399 2.96707 0.97800 3.07313 -1.10697 -0.00320 3.12675 -3.11281 0.01713 -3.12613 0.01448 -0.01484 3.12577 3.12052 -0.01945 -0.01012 3.13310 0.00559 -3.13969 -3.13501 0.00290 3.12802 -0.00000 -0.01522 3.13995 -3.12674 0.00219 0.01847 -3.13578 -3.08999 0.05131 -0.00006 3.14124 3.09346 -0.05148 0.00388 -3.14105 -0.00425 3.13903 3.13764 -0.00226 -0.00328 -3.14011 -3.14150 0.00486 -3.13858 0.00488 0.00132 -3.13841 -3.14081 -0.00108 -0.00399 3.13574 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000428 0.000086 0.001164 0.000247 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.080319e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7688 1.7663 1.4192 1.4525 1.4155 1.4374 1.3757 1.3933 1.36 1.4514 1.3456 1.3207 1.3253 1.3624 1.5393 1.5376 1.531 1.5181 1.0924 1.0868 1.0903 1.0893 1.0946 1.3988 1.4016 1.0943 1.0925 1.0925 1.3935 1.3862 1.0821 1.3919 1.0811 1.3938 1.0832 1.0782 1.0794 1.3888 1.3912 1.394 1.0832 1.392 1.0835 1.3909 1.0827 1.3925 1.0827 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.8076 106.4261 119.212 121.6995 109.5399 128.6976 102.7642 102.8967 105.9424 110.8749 111.4859 107.1846 111.2745 109.9366 102.7601 109.8934 107.333 114.4197 111.1252 110.7985 112.5056 107.7269 108.8672 110.3893 108.2673 109.0274 102.977 107.8394 110.196 113.6441 111.8985 109.9812 124.1853 119.1895 116.6003 109.7937 110.8441 110.3242 108.6463 108.4414 108.7341 121.9669 115.6038 122.4261 122.3795 118.4154 119.205 118.977 120.0629 120.96 119.2549 121.2133 119.5314 123.2794 116.361 120.3554 110.1839 122.7832 127.0328 114.6134 121.8708 123.5158 118.8847 119.5994 121.4502 119.4114 119.7454 120.8431 119.4207 119.8166 120.7625 118.9665 120.4161 120.6174 118.9649 120.4227 120.6118 119.1427 119.0718 121.7854 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -13.7925 -129.7557 107.4039 -7.6388 114.5515 -124.8835 31.1883 149.6284 -90.1444 -35.2873 -155.7194 84.2231 9.8848 -170.866 -103.3137 79.5907 177.7742 0.425 -95.8761 26.0186 144.1142 80.9225 -157.1828 -39.0872 -0.4448 179.6494 -177.5549 2.5394 -0.279 179.6141 0.2535 -179.8457 0.0246 -179.8665 53.9472 -66.4246 174.3033 -61.2441 178.3841 59.112 177.6798 57.308 -61.9641 50.0973 -131.7802 168.134 -13.7435 -73.2784 104.8441 25.6933 142.0577 -92.6311 -93.3837 22.9807 148.2919 140.2111 -103.4245 21.8867 174.4847 -65.4738 55.0243 -70.5379 49.5037 170.0018 56.0365 176.0781 -63.4238 -0.1853 179.1484 -178.3522 0.9815 -179.1127 0.8302 -0.8496 179.0933 178.7929 -1.1147 -0.5803 179.5121 0.32 -179.8911 -179.6224 0.1665 179.221 0.0007 -0.8722 179.9074 -179.1479 0.1247 1.0596 -179.6678 -177.0432 2.9395 -0.0034 179.9793 177.2421 -2.9498 0.2231 -179.9688 -0.2441 179.8534 179.7734 -0.1292 -0.1887 -179.9153 -179.9949 0.2785 -179.8266 0.2799 0.0758 -179.8178 -179.9554 -0.0618 -0.2293 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0523008255 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.230113 0.000000 2.918720 10.808449 0.000000 4.507232 11.402488 2.229317 0.000000 5.065696 5.854888 6.387443 6.281153 0.000000 4.490356 11.875871 2.820126 2.853990 7.778402 0.000000 4.538893 12.231838 3.131127 3.898582 8.550202 1.334330 0.000000 6.498388 14.036896 4.400685 4.173318 9.841044 2.169279 2.238984 0.000000 3.160131 10.380696 1.393293 1.395280 5.690998 2.462396 3.301939 4.321104 0.000000 4.135925 11.810979 1.426642 2.304870 7.034220 3.661448 4.001384 4.710675 2.310011 0.000000 3.516739 10.540751 2.406069 2.366507 6.358987 1.438195 2.419731 3.569528 1.531174 3.518573 0.000000 4.859991 11.901556 2.310974 1.416617 6.650151 3.859218 4.629654 4.874788 2.252366 1.527719 3.545483 0.000000 2.735126 9.012916 2.423270 2.409684 4.164331 3.784932 4.593473 5.777621 1.528586 3.277011 2.494196 3.054088 0.000000 5.156896 13.138946 2.411756 3.214999 8.518367 3.740893 3.760894 4.093557 3.374473 1.513021 4.153957 2.550039 4.618876 0.000000 1.733067 7.900268 2.973503 3.710146 3.659596 4.558891 5.081883 6.654391 2.577675 4.000253 3.264113 4.169268 1.392914 5.325458 0.000000 3.996778 8.998425 3.601964 2.748672 3.606828 4.661438 5.676239 6.514272 2.523937 4.125330 3.385265 3.395482 1.393207 5.498358 2.372216 0.000000 2.653960 6.681170 4.315235 4.826290 2.413836 5.860898 6.421887 7.978472 3.856015 5.207177 4.498656 5.227938 2.434126 6.604577 1.387482 2.760185 0.000000 4.490974 7.963960 4.775478 4.120726 2.339087 5.932424 6.899232 7.851515 3.815640 5.308791 4.578091 4.629784 2.431435 6.748630 2.760561 1.382058 2.403778 0.000000 3.955100 6.722627 5.058234 4.984285 1.359374 6.442657 7.217913 8.501402 4.334690 5.760372 5.034626 5.413763 2.807193 7.224108 2.393322 2.389789 1.387044 1.386751 0.000000 5.754976 13.021463 3.699439 3.088846 8.652092 1.336000 2.185453 1.311244 3.281083 4.136004 2.499494 4.041508 4.663880 3.940728 5.647095 5.287651 6.917300 6.613639 7.328428 0.000000 5.804668 13.528637 4.046772 4.502746 9.717777 2.062794 1.307531 1.348591 4.252620 4.579147 3.447524 5.128096 5.668432 3.941034 6.294506 6.642207 7.648528 7.932341 8.373170 2.074861 0.000000 5.346500 4.490571 7.182747 7.337102 1.367129 8.495375 9.146164 10.625392 6.569118 7.973442 7.069802 7.760342 5.060527 9.423913 4.262860 4.735024 2.896564 3.565832 2.379099 9.477319 10.377072 0.000000 6.302447 3.987342 8.209778 8.465653 2.347876 9.744863 10.346098 11.870036 7.721697 8.902112 8.333878 8.735972 6.210512 10.369288 5.351007 5.886534 3.964963 4.677682 3.515327 10.741032 11.585524 1.386528 0.000000 5.207697 3.989668 7.310882 7.550783 2.414823 8.254638 8.839374 10.408420 6.644433 8.297841 6.848312 8.170736 5.230971 9.667922 4.352109 5.079478 3.137014 4.093786 2.958019 9.292876 10.093829 1.388795 2.409731 0.000000 7.034846 2.700030 9.231443 9.635370 3.623011 10.672657 11.185262 12.828430 8.788234 10.018289 9.273251 9.955516 7.306977 11.449710 6.320436 7.096152 4.955223 5.928763 4.710016 11.733120 12.457699 2.399768 1.385720 2.782757 0.000000 6.062187 2.700478 8.433713 8.837482 3.665002 9.325400 9.800394 11.483369 7.852104 9.477615 7.958762 9.457759 6.488863 10.810468 5.492014 6.439198 4.313022 5.478028 4.305987 10.418461 11.076546 2.397886 2.777165 1.385811 2.410207 0.000000 6.917080 1.732223 9.320586 9.790233 4.123041 10.473414 10.926537 12.641202 8.834912 10.267578 9.096696 10.269044 7.415864 11.640759 6.369056 7.321748 5.086588 6.251955 5.016457 11.576781 12.213894 2.758350 2.393196 2.396951 1.385406 1.386171 0.000000 4.152327 11.596822 2.057695 3.170902 6.901614 4.657376 4.890011 5.759886 3.044269 1.093439 4.371005 2.171979 3.611235 2.147103 4.072249 4.430903 5.126796 5.427128 5.719274 5.217725 5.525765 7.812717 8.602450 8.262833 9.713786 9.405888 10.067878 0.000000 2.883960 9.859460 2.741968 3.315986 6.211240 2.053924 2.527926 4.187341 2.170583 4.077674 1.088161 4.363989 2.709957 4.732410 2.996209 3.775218 4.181841 4.767169 4.933033 3.306795 3.752676 6.727891 7.984428 6.352315 8.801328 7.345551 8.508358 4.780018 0.000000 4.233330 10.479493 3.331421 2.601119 6.198348 2.071498 3.238020 3.941931 2.151618 4.301417 1.090422 3.971147 2.733262 4.996660 3.635968 3.199969 4.666462 4.317296 4.942283 2.721529 4.095176 6.944982 8.268610 6.679818 9.221614 7.824433 9.015985 5.161670 1.757423 0.000000 5.906474 12.950351 3.201969 2.044709 7.590803 4.273403 5.043602 4.814976 3.164727 2.202881 4.241907 1.089925 4.077264 2.639361 5.245566 4.265620 6.289589 5.491229 6.388721 4.118181 5.280225 8.749811 9.717755 9.181382 10.965045 10.487563 11.303337 2.842458 5.162454 4.581221 0.000000 4.961652 11.429947 2.898663 2.080716 5.994447 4.758731 5.561848 5.935301 2.744355 2.186894 4.186619 1.095375 2.986029 3.422361 4.019544 3.037016 4.847854 4.067237 4.862932 5.027449 6.164075 7.172777 8.053456 7.745517 9.324906 9.055135 9.762661 2.349221 4.911641 4.506508 1.773259 0.000000 6.057090 13.899031 3.350983 3.859181 9.113241 4.738466 4.795323 4.838104 4.251563 2.145594 5.149774 2.888250 5.391665 1.091107 6.132383 6.125783 7.336466 7.335094 7.867355 4.760512 4.824661 10.083221 10.958398 10.439819 12.084451 11.608338 12.372958 2.442425 5.782784 5.920261 2.665921 3.609659 0.000000 5.564662 13.537019 2.746349 3.040808 8.876047 3.124272 3.227678 3.094672 3.376439 2.170506 3.830968 2.751742 4.806235 1.091526 5.665153 5.617510 6.991034 6.951175 7.546337 3.040118 3.160300 9.798632 10.838660 9.947849 11.920701 11.109544 12.033768 3.066948 4.533738 4.578842 2.641084 3.793748 1.764780 0.000000 4.994744 13.141234 2.650024 4.023568 8.896969 3.973463 3.625789 4.319090 3.851160 2.160734 4.460567 3.488200 5.048627 1.090445 5.514355 6.106421 6.811330 7.306793 7.607741 4.362044 3.833856 9.682517 10.597898 9.852051 11.592991 10.906046 11.723809 2.528355 4.820622 5.429050 3.711966 4.288325 1.760395 1.768178 0.000000 4.872637 9.957594 3.884295 2.377987 4.457280 4.594004 5.749670 6.205694 2.703317 4.173096 3.505150 3.104420 2.142245 5.422510 3.359158 1.081284 3.841273 2.119834 3.360519 4.949474 6.549601 5.651713 6.787474 6.006447 8.027548 7.376967 8.273511 4.624365 4.153109 3.152948 3.760824 2.810017 5.964791 5.402214 6.178301 0.000000 2.753689 5.897006 4.981079 5.788144 2.697300 6.580141 6.980298 8.712490 4.716156 5.917213 5.266337 6.125454 3.403894 7.262479 2.139343 3.841872 1.081912 3.391804 2.156387 7.722499 8.249005 2.679270 3.550404 2.807836 4.332874 3.737362 4.398365 5.728838 4.776628 5.513863 7.204677 5.755211 8.003631 7.716808 7.335212 4.923051 0.000000 5.572682 8.248770 5.693442 4.728243 2.560737 6.701942 7.759414 8.514522 4.667288 6.091423 5.393555 5.211750 3.407335 7.510823 3.842581 2.143552 3.385681 1.082061 2.146182 7.241634 8.724191 3.843650 4.843554 4.481057 6.123990 5.842273 6.536043 6.218549 5.675500 4.984320 5.942912 4.566353 8.018450 7.667302 8.156814 2.441548 4.290337 0.000000 6.249268 13.141016 4.145764 2.904806 8.504321 2.127264 3.212013 2.138880 3.450066 4.436141 2.831907 3.953123 4.694349 4.409176 5.843614 5.033432 7.017920 6.340123 7.224280 1.078472 3.132564 9.419916 10.696249 9.297166 11.746969 10.485090 11.641621 5.517910 3.790100 2.688789 3.906062 4.853179 5.103177 3.517504 5.028245 4.501127 7.915408 6.827911 0.000000 6.409999 14.203750 4.793230 5.487868 10.615273 3.102711 2.088333 2.140224 5.190652 5.260396 4.433668 5.978586 6.589351 4.417949 7.103119 7.633230 8.461432 8.908815 9.274756 3.116521 1.079016 11.219690 12.398782 10.905815 13.224142 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7.908054 2.406604 8.737598 9.366138 10.907638 7.021181 8.690908 7.306965 8.504873 5.567456 10.061331 4.653849 5.392964 3.364404 4.346169 3.154887 9.762032 10.626199 1.391208 2.424971 0.000000 6.449771 2.728988 8.698966 9.341515 3.669500 10.408589 10.862156 12.572708 8.423664 9.522917 9.032350 9.557644 6.976607 10.929119 5.888162 6.924111 4.571239 5.867458 4.563576 11.512311 12.148594 2.402855 1.394048 2.799411 0.000000 6.206809 2.729303 8.679302 9.120204 3.675226 9.745324 10.246509 11.929995 8.133751 9.741423 8.350403 9.692268 6.726611 11.077002 5.661926 6.694814 4.409140 5.695206 4.435737 10.842017 11.537361 2.403226 2.799729 1.391957 2.431844 0.000000 6.626774 1.766336 9.128348 9.755864 4.142139 10.518429 10.945681 12.707425 8.756470 10.105211 9.139241 10.152013 7.335437 11.463902 6.191786 7.345362 4.902565 6.319708 4.989770 11.652846 12.251259 2.749686 2.399174 2.398700 1.390895 1.392457 0.000000 4.444826 11.334898 2.061158 3.200732 7.048777 4.657121 4.907647 5.745092 3.092794 1.092397 4.400610 2.177799 3.709702 2.162286 4.271400 4.445048 5.325021 5.463085 5.838873 5.199920 5.532055 7.840446 8.115470 8.661418 9.171377 9.655095 9.870257 0.000000 2.779198 9.918266 2.754963 3.328360 6.297655 2.061100 2.548008 4.215008 2.171694 4.091721 1.086770 4.385143 2.738815 4.676563 2.977245 3.876916 4.197789 4.879804 5.005410 3.325934 3.784478 6.832900 7.723441 6.858025 8.556124 7.777143 8.562237 4.809051 0.000000 4.156663 10.649139 3.355497 2.598023 6.255195 2.078125 3.268181 3.967686 2.147158 4.311359 1.090256 3.986584 2.745960 4.937900 3.597256 3.302917 4.654781 4.420503 4.989341 2.735449 4.131355 7.065177 8.114357 7.130411 9.112593 8.242149 9.150187 5.189875 1.772653 0.000000 6.071169 12.824837 3.235731 2.052284 7.639213 4.278323 5.081724 4.824048 3.193712 2.206399 4.258574 1.089297 4.116579 2.665155 5.336931 4.232040 6.375941 5.464969 6.420821 4.107837 5.316360 8.755770 9.343408 9.498215 10.581990 10.715654 11.192877 2.843094 5.176190 4.583140 0.000000 5.110684 11.244072 2.877165 2.085777 6.033322 4.759505 5.591864 5.951064 2.743428 2.189094 4.191964 1.094598 3.002673 3.452432 4.098302 2.965469 4.924699 4.012428 4.879648 5.025609 6.197799 7.142404 7.642156 8.004835 8.901926 9.212593 9.595834 2.364708 4.913045 4.508351 1.788738 0.000000 6.287601 13.674980 3.376841 3.845072 9.237667 4.639306 4.711757 4.693039 4.264211 2.151060 5.102987 2.899188 5.453005 1.094303 6.278756 6.121729 7.492887 7.354429 7.961118 4.624672 4.711989 10.117963 10.510072 10.841285 11.583074 11.881046 12.208873 2.471980 5.734886 5.860709 2.676232 3.662818 0.000000 5.645061 13.314327 2.741346 2.986988 8.894024 2.973835 3.111644 2.969359 3.325706 2.162932 3.714866 2.754524 4.783193 1.092497 5.687920 5.564752 7.018964 6.911503 7.541835 2.884142 3.056702 9.762242 10.355269 10.286528 11.407408 11.340530 11.847604 3.071038 4.410401 4.450861 2.680349 3.806458 1.776380 0.000000 5.168967 12.846852 2.651628 4.010224 8.979499 3.884421 3.541978 4.231243 3.843569 2.156387 4.402176 3.494112 5.076281 1.092466 5.611552 6.090353 6.914879 7.308628 7.662459 4.269141 3.752210 9.670863 10.064971 10.249418 10.998672 11.163653 11.498916 2.525724 4.749568 5.365513 3.735186 4.301434 1.774072 1.775863 0.000000 4.911906 10.073130 3.836328 2.338150 4.486513 4.674350 5.845263 6.283010 2.694923 4.093387 3.602579 2.995271 2.139820 5.338442 3.363984 1.082124 3.856802 2.134595 3.377024 5.024011 6.641406 5.728807 6.625221 6.335937 7.915277 7.671146 8.352529 4.544210 4.265792 3.298064 3.641995 2.642445 5.869721 5.297500 6.096151 0.000000 2.778984 5.580428 5.054804 5.845190 2.712204 6.603653 7.045563 8.768565 4.744127 6.094738 5.259154 6.248970 3.418908 7.417630 2.149476 3.855754 1.081125 3.401730 2.157425 7.749092 8.328419 2.537953 3.069404 2.938730 3.822516 3.714064 4.077719 5.981661 4.764350 5.472851 7.321638 5.865462 8.212308 7.772759 7.483181 4.937859 0.000000 5.620436 8.444138 5.684611 4.740876 2.555220 6.810764 7.891757 8.624573 4.692542 6.083365 5.507892 5.177040 3.425249 7.498532 3.854619 2.156680 3.393790 1.083208 2.145805 7.342662 8.853914 3.937436 4.861549 4.678974 6.197678 6.053410 6.679969 6.216228 5.818028 5.130876 5.889968 4.481498 8.007852 7.621114 8.140458 2.475649 4.292370 0.000000 6.248423 13.275506 4.174517 2.879553 8.548493 2.131776 3.236217 2.154124 3.457249 4.394803 2.846227 3.927491 4.711675 4.293752 5.844979 5.086010 7.030469 6.396393 7.258457 1.078224 3.159625 9.516736 10.490005 9.727932 11.579810 10.888356 11.742499 5.479678 3.807239 2.700849 3.863374 4.828715 4.951872 3.358789 4.928003 4.567215 7.915872 6.914514 0.000000 6.483447 14.200856 4.887803 5.539690 10.739893 3.135688 2.101166 2.155259 5.262386 5.286656 4.479475 6.026014 6.674186 4.360956 7.189575 7.736314 8.559011 9.022476 9.383148 3.144100 1.079421 11.336254 12.068846 11.452388 12.878955 12.296798 12.969720 6.129644 4.635386 5.165324 6.135628 7.060094 5.118403 3.651655 4.031904 7.670699 9.078843 9.863398 4.173330 0.000000 5.961426 4.888623 7.556518 8.000388 2.614856 9.559682 10.138068 11.635284 7.298312 8.127486 8.202840 8.012777 5.842882 9.602239 5.022791 5.588566 3.771987 4.514086 3.437623 10.540779 11.350126 2.143569 1.083193 3.399871 2.159866 3.882768 3.389583 7.698192 7.955011 8.302463 8.973626 7.218342 10.123502 10.140745 9.809026 6.483941 3.443080 4.754218 10.514072 12.138863 0.000000 5.498035 4.886519 7.525736 7.545544 2.632780 8.246016 8.947753 10.384130 6.703141 8.580056 6.821708 8.300681 5.310365 9.905031 4.551051 5.080227 3.424233 4.113541 3.136160 9.213059 10.174325 2.146745 3.400285 1.083521 3.882796 2.157407 3.389196 8.685921 6.402903 6.514608 9.256500 7.882404 10.722971 10.016682 10.141050 5.951658 3.235874 4.419101 9.128852 11.033887 4.283295 0.000000 7.084054 2.868322 9.295775 10.057347 4.547055 11.181190 11.575706 13.323935 9.145486 10.044152 9.837604 10.151050 7.732838 11.438718 6.631158 7.715334 5.371615 6.686604 5.411844 12.298679 12.857715 3.388369 2.154960 3.882077 1.082690 3.410948 2.154236 9.590177 9.359874 9.988882 11.169277 9.457685 12.040463 11.995250 11.466335 8.698231 4.600343 7.005413 12.396752 13.550605 2.497533 4.965481 0.000000 6.691255 2.868108 9.265114 9.692935 4.555581 10.070361 10.538201 12.235911 8.670582 10.410015 8.708712 10.375936 7.332126 11.689557 6.274704 7.349817 5.127828 6.418595 5.221382 11.171076 11.822044 3.389082 3.882372 2.153128 3.410643 1.082668 2.155568 10.397944 8.070497 8.548931 11.393974 9.971465 12.545392 11.884459 11.747036 8.303397 4.442073 6.779070 11.235444 12.559785 4.965432 2.494398 4.301813 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4312613 0.0641622 0.0612498 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= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2680.7950429113 44 44 44 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 -0.0520178281 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 739 A 712 A 712 1142 739 105 105 2685.6805978924 44 44 44 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 -0.0524759625 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 739 A 712 A 712 1142 739 105 105 2687.1828350701 44 44 44 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 -0.0524689089 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 739 A 712 A 712 1142 739 105 105 2685.8049194521 44 44 44 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 -0.0524263756 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 739 A 712 A 712 1142 739 105 105 2687.1382499155 44 44 44 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 -0.0524769012 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 739 A 712 A 712 1142 739 105 105 2687.4445026960 44 44 44 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 -0.0524224968 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 739 A 712 A 712 1142 739 105 105 2687.7376964548 44 44 44 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 -0.0524615083 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 739 A 712 A 712 1142 739 105 105 2687.8840916824 44 44 44 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 -0.0525054408 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 739 A 712 A 712 1142 739 105 105 2687.9556021315 44 44 44 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 -0.0525367284 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 739 A 712 A 712 1142 739 105 105 2688.0717539100 44 44 44 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 -0.0525642591 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 739 A 712 A 712 1142 739 105 105 2688.0731392403 44 44 44 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 -0.0525598931 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 739 A 712 A 712 1142 739 105 105 2688.1319300726 44 44 44 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 -0.0525578863 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 739 A 712 A 712 1142 739 105 105 2688.1040130171 44 44 44 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 -0.0525354853 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 739 A 712 A 712 1142 739 105 105 2688.0819745022 44 44 44 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 -0.0525533278 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 739 A 712 A 712 1142 739 105 105 2688.0702687563 44 44 44 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 -0.0525100492 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 739 A 712 A 712 1142 739 105 105 2688.1831137729 44 44 44 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 -0.0524888354 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 739 A 712 A 712 1142 739 105 105 2688.3859339178 44 44 44 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 -0.0524336719 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 739 A 712 A 712 1142 739 105 105 2688.0764956419 44 44 44 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 -0.0525574766 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 739 A 712 A 712 1142 739 105 105 2688.1364172950 44 44 44 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 -0.0524618963 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 739 A 712 A 712 1142 739 105 105 2688.9697817416 44 44 44 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 -0.0523473003 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 739 A 712 A 712 1142 739 105 105 2688.5540907021 44 44 44 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 -0.0524806685 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 739 A 712 A 712 1142 739 105 105 2705.4611824554 44 44 44 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 -0.0541308036 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 739 A 712 A 712 1142 739 105 105 2691.1358743265 44 44 44 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 -0.0526134856 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 739 A 712 A 712 1142 739 105 105 2688.0981809554 44 44 44 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 -0.0525579456 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 739 A 712 A 712 1142 739 105 105 2690.2785443979 44 44 44 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 -0.0524060967 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 739 A 712 A 712 1142 739 105 105 2689.3692667876 44 44 44 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 -0.0524889253 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 739 A 712 A 712 1142 739 105 105 2690.0333703963 44 44 44 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 -0.0523706085 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 739 A 712 A 712 1142 739 105 105 2688.5077309072 44 44 44 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 -0.0525161147 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 739 A 712 A 712 1142 739 105 105 2688.9257857178 44 44 44 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 -0.0525048397 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 739 A 712 A 712 1142 739 105 105 2687.3981372184 44 44 44 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 -0.0519329008 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 739 A 712 A 712 1142 739 105 105 2691.1732029623 44 44 44 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 -0.0526860926 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 739 A 712 A 712 1142 739 105 105 2688.1334056623 44 44 44 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 -0.0525595584 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 739 A 712 A 712 1142 739 105 105 2674.0806671254 44 44 44 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 -0.0519200641 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 739 A 712 A 712 1142 739 105 105 2689.5319241366 44 44 44 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 -0.0523357695 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 739 A 712 A 712 1142 739 105 105 2688.2772303459 44 44 44 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 -0.0525370923 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 739 A 712 A 712 1142 739 105 105 2686.2057065438 44 44 44 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 -0.0521786965 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 739 A 712 A 712 1142 739 105 105 2688.9570760596 44 44 44 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 -0.0524826983 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 739 A 712 A 712 1142 739 105 105 2688.6020286598 44 44 44 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 -0.0524976248 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 739 A 712 A 712 1142 739 105 105 2688.3482303523 44 44 44 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 -0.0525356611 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 739 A 712 A 712 1142 739 105 105 2688.5528114686 44 44 44 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 -0.0525048919 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 739 A 712 A 712 1142 739 105 105 2690.0134382436 44 44 44 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 -0.0523790293 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 739 A 712 A 712 1142 739 105 105 2689.8230939067 44 44 44 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 -0.0524391668 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 739 A 712 A 712 1142 739 105 105 2690.0242579094 44 44 44 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 -0.0527470035 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 739 A 712 A 712 1142 739 105 105 2689.8218196997 44 44 44 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 -0.0524953640 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 739 A 712 A 712 1142 739 105 105 2689.9692387933 44 44 44 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 -0.0523973246 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 739 A 712 A 712 1142 739 105 105 2689.7326714321 44 44 44 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 -0.0524006716 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 739 A 712 A 712 1142 739 105 105 2690.8383482887 44 44 44 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 -0.0524207565 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 739 A 712 A 712 1142 739 105 105 2690.7672505836 44 44 44 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 -0.0524741075 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 739 A 712 A 712 1142 739 105 105 2690.7471911652 44 44 44 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 -0.0524301915 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 739 A 712 A 712 1142 739 105 105 2688.9134399058 44 44 44 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 -0.0526224696 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 739 A 712 A 712 1142 739 105 105 2690.3260255426 44 44 44 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 -0.0524798609 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 739 A 712 A 712 1142 739 105 105 2693.8181310622 44 44 44 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 -0.0527846979 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 739 A 712 A 712 1142 739 105 105 2698.0981644069 44 44 44 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 -0.0531123380 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 739 A 712 A 712 1142 739 105 105 2691.5866726695 44 44 44 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 -0.0525478832 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 739 A 712 A 712 1142 739 105 105 2692.2472648611 44 44 44 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 -0.0524906612 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 739 A 712 A 712 1142 739 105 105 2685.6834798377 44 44 44 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 -0.0519775935 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 739 A 712 A 712 1142 739 105 105 2690.2828598659 44 44 44 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 -0.0523805131 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 739 A 712 A 712 1142 739 105 105 2693.4284854133 44 44 44 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 -0.0526693002 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 739 A 712 A 712 1142 739 105 105 2691.4638827521 44 44 44 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 -0.0525141216 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 739 A 712 A 712 1142 739 105 105 2691.5359551943 44 44 44 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 -0.0525325288 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 739 A 712 A 712 1142 739 105 105 2691.5369402549 44 44 44 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 -0.0525620963 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 739 A 712 A 712 1142 739 105 105 2691.7972359157 44 44 44 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 -0.0526375391 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 739 A 712 A 712 1142 739 105 105 2692.4133706474 44 44 44 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 -0.0526894528 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 739 A 712 A 712 1142 739 105 105 2691.8441621086 44 44 44 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 -0.0526038707 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 739 A 712 A 712 1142 739 105 105 2691.8231185230 44 44 44 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 -0.0526184999 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 739 A 712 A 712 1142 739 105 105 2691.8302280116 44 44 44 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 -0.0526134783 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 739 A 712 A 712 1142 739 105 105 2691.8266027452 44 44 44 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 -0.0526160284 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 739 A 712 A 712 1142 739 105 105 2691.8256386934 44 44 44 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 -0.0526167102 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 739 A 712 A 712 1142 739 105 105 2691.8263381183 44 44 44 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 -0.0526162154 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 739 A 712 A 712 1142 739 105 105 2690.2399046523 44 44 44 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 -0.0524668667 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 739 A 712 A 712 1142 739 105 105 2691.1470581260 44 44 44 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 -0.0525346648 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 739 A 712 A 712 1142 739 105 105 2691.5168447079 44 44 44 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 -0.0525786331 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 739 A 712 A 712 1142 739 105 105 2691.0802139981 44 44 44 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 -0.0525832492 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 739 A 712 A 712 1142 739 105 105 2693.9978220037 44 44 44 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 -0.0526329456 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 739 A 712 A 712 1142 739 105 105 2692.3112224000 44 44 44 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 -0.0525962905 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 739 A 712 A 712 1142 739 105 105 2691.8040201904 44 44 44 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 -0.0525896931 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 739 A 712 A 712 1142 739 105 105 2692.1833751373 44 44 44 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 -0.0526319268 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 739 A 712 A 712 1142 739 105 105 2691.7992416199 44 44 44 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 -0.0526012650 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 739 A 712 A 712 1142 739 105 105 2691.1278908082 44 44 44 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 -0.0525273016 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 739 A 712 A 712 1142 739 105 105 2693.5822697829 44 44 44 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 -0.0527135944 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 739 A 712 A 712 1142 739 105 105 2692.1757119050 44 44 44 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 -0.0526227762 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 739 A 712 A 712 1142 739 105 105 2691.7434169215 44 44 44 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 -0.0525950073 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 739 A 712 A 712 1142 739 105 105 2692.0079896782 44 44 44 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 -0.0526018186 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 739 A 712 A 712 1142 739 105 105 2691.8024588688 44 44 44 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 -0.0526012731 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 739 A 712 A 712 1142 739 105 105 2686.9655286017 44 44 44 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 -0.0520449859 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 739 A 712 A 712 1142 739 105 105 2692.3478428941 44 44 44 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 -0.0527850394 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 739 A 712 A 712 1142 739 105 105 2691.5823243403 44 44 44 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 -0.0525755603 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 739 A 712 A 712 1142 739 105 105 2689.0492014010 44 44 44 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 -0.0526766922 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 739 A 712 A 712 1142 739 105 105 2692.4614054474 44 44 44 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 -0.0525993494 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 739 A 712 A 712 1142 739 105 105 2691.2771001286 44 44 44 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 -0.0526564875 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 739 A 712 A 712 1142 739 105 105 2691.7568691050 44 44 44 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 -0.0525948066 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 739 A 712 A 712 1142 739 105 105 2691.6067772386 44 44 44 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 -0.0525782477 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 739 A 712 A 712 1142 739 105 105 2691.6111650529 44 44 44 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 -0.0525787306 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= 712 RedAO= T EigKep= 1.10D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.48D-07 NBFU= 709 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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37888268194 -2044.63039819370 -0.251515511752 -2044.93446974887 -0.304071555171 -2044.95646586254 -0.021996113675 -2044.96807998174 -0.011614119196 -2044.96849027163 -0.000410289894 -2044.96855438020 -0.000064108565 -2044.96855713439 -0.000002754192 -2044.96855741032 -0.000000275933 -2044.96855745501 -0.000000044686 -2044.96855745784 -0.000000002832 -2044.96855745832 -0.000000000476 -2044.96855745863 -0.000000000310 -2044.96855745851 0.000000000116 -2044.96855745857 -0.000000000060 -2044.96855746 15 2.039016954471e+03 -1.022425210462e+04 3.432428036434e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. 7.79178028e-01 2.12401431e+00 -5.09444642e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000963828 -0.013733025 -0.008436237 -0.013856242 -0.005996812 -0.002244840 -0.000894080 -0.011437811 -0.009308647 0.006348212 0.004559259 0.014031718 0.000113494 0.012391074 0.001560676 -0.007305128 0.009290993 0.004902820 -0.008484003 -0.011854023 -0.012031800 0.014017111 -0.002716917 0.004453764 -0.012482101 -0.001690856 0.007292656 0.008350779 0.005882071 -0.007345467 -0.007463924 -0.001029178 0.003874368 0.006115520 0.009742171 -0.006468983 -0.000133595 0.001055293 0.000549098 0.004329763 -0.002529523 -0.000686683 -0.001435206 0.005473572 0.003089224 0.002869490 0.003060990 0.003569684 -0.003322370 -0.001335867 -0.003578272 0.001014822 0.003893909 0.002339022 0.006038938 -0.004025319 0.001289982 -0.000172725 0.012944613 0.010287876 0.010612867 -0.013750212 -0.005840561 -0.006551491 -0.003326453 -0.002116900 0.000237042 0.004214803 -0.002185498 0.001779072 -0.002739961 0.004238952 -0.002479629 0.002897612 -0.003607775 -0.000284853 -0.004192576 0.002873257 0.006860871 0.003005856 0.001131733 -0.001429332 -0.000344866 -0.000028874 0.000432583 0.000411582 -0.001823336 0.001073306 0.001745161 -0.000285718 0.000392667 -0.001080337 0.000751643 -0.002029591 -0.000522841 0.000643635 0.001168326 0.002066712 -0.000982052 -0.001299288 -0.000318053 0.002240962 -0.001715693 -0.001261363 -0.000847272 0.001954402 -0.000833768 -0.000353358 -0.000383732 0.000654801 0.000716026 -0.001595892 0.000722201 -0.000106646 -0.000769526 0.000506763 -0.000655607 0.000234987 -0.000421796 -0.000339973 0.001570485 0.000593567 0.000135425 0.001701390 0.000899806 -0.000416856 -0.001246978 0.000022556 -0.000592184 -0.000916921 -0.000893808 0.000311019 0.014031718 0.005202970 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.97430662518 -2044.97431649035 -0.000009865167 -2044.97431651226 -0.000000021910 -2044.97431659464 -0.000000082386 -2044.97431659535 -0.000000000712 -2044.97431659601 -0.000000000658 -2044.97431659608 -0.000000000068 -2044.97431659602 0.000000000062 -2044.97431660 8 2.038187152248e+03 -1.019131236809e+04 3.416596246282e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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) PT1191372.300S Tue Jul 20 23:58:46 2021 9.45964278e-01 2.26033162e+00 -2.08941311e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9743166 9.246E-9 1.271E-4 -13.3541221,1.3197813,12.0343409,16.5401468,-9.257169,-2.6537697 C01 [X(C19H17Cl2N3O3)] -0.4403221 2.4079208 0.2358763 0.000170088 -0.000206739 -0.000134995 -0.000063755 0.000028542 -0.000047103 -0.000086020 0.000285811 0.000154118 -0.000035143 0.000051488 -0.000002134 -0.000398511 -0.000087226 -0.000376132 -0.000083649 0.000274800 -0.000147338 0.000070683 -0.000172802 0.000170371 0.000084715 -0.000081375 -0.000070852 0.000079769 0.000009323 0.000161373 -0.000045124 0.000020711 -0.000315240 0.000009858 -0.000132144 -0.000076456 -0.000026048 -0.000247027 0.000215707 -0.000090889 0.000130611 -0.000047639 -0.000128762 -0.000032325 0.000082501 -0.000097241 -0.000118158 -0.000086392 0.000101718 -0.000109223 -0.000024817 0.000012264 0.000060614 0.000030583 -0.000092832 -0.000069232 -0.000041618 0.000389900 0.000276980 0.000324213 -0.000124974 0.000074904 0.000192779 0.000130422 -0.000101994 -0.000213892 0.000204801 -0.000114359 0.000430204 -0.000179408 0.000045914 -0.000194401 0.000122097 -0.000003282 -0.000021592 0.000257492 0.000106534 0.000044706 -0.000102284 0.000057663 -0.000052575 -0.000196156 -0.000150627 0.000065851 0.000026439 0.000023899 -0.000094100 -0.000087111 0.000054382 0.000024314 0.000001083 0.000023881 0.000041006 0.000014665 0.000039960 0.000003024 0.000002522 0.000045538 -0.000009429 0.000027145 0.000059651 -0.000041481 0.000070582 -0.000058684 0.000092386 0.000006684 -0.000013325 0.000016524 0.000028805 0.000036602 -0.000027735 0.000016940 -0.000017026 0.000044041 0.000019085 0.000019861 0.000004064 -0.000011796 -0.000033631 -0.000012672 0.000015785 -0.000009882 0.000000708 -0.000012986 0.000031804 -0.000026888 -0.000099429 0.000035172 -0.000028417 0.000048610 -0.000016762 0.000016798 0.000049961 -0.000018823 -0.000021371 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-315 PAULAPLA Optimization difenoconazole_RS CONF98 octanol EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RS CONF98 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CONF98/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7688 1.7663 1.4192 1.4525 1.4155 1.4374 1.3757 1.3933 1.36 1.4514 1.3456 1.3207 1.3253 1.3624 1.5393 1.5376 1.531 1.5181 1.0924 1.0868 1.0903 1.0893 1.0946 1.3988 1.4016 1.0943 1.0925 1.0925 1.3935 1.3862 1.0821 1.3919 1.0811 1.3938 1.0832 1.0782 1.0794 1.3888 1.3912 1.394 1.0832 1.392 1.0835 1.3909 1.0827 1.3925 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -13.7925 -129.7557 107.4039 -7.6388 114.5515 -124.8835 31.1883 149.6284 -90.1444 -35.2873 -155.7194 84.2231 9.8848 -170.866 -103.3137 79.5907 177.7742 0.425 -95.8761 26.0186 144.1142 80.9225 -157.1828 -39.0872 -0.4448 179.6494 -177.5549 2.5394 -0.279 179.6141 0.2535 -179.8457 0.0246 -179.8665 53.9472 -66.4246 174.3033 -61.2441 178.3841 59.112 177.6798 57.308 -61.9641 50.0973 -131.7802 168.134 -13.7435 -73.2784 104.8441 25.6933 142.0577 -92.6311 -93.3837 22.9807 148.2919 140.2111 -103.4245 21.8867 174.4847 -65.4738 55.0243 -70.5379 49.5037 170.0018 56.0365 176.0781 -63.4238 -0.1853 179.1484 -178.3522 0.9815 -179.1127 0.8302 -0.8496 179.0933 178.7929 -1.1147 -0.5803 179.5121 0.32 -179.8911 -179.6224 0.1665 179.221 0.0007 -0.8722 179.9074 -179.1479 0.1247 1.0596 -179.6678 -177.0432 2.9395 -0.0034 179.9793 177.2421 -2.9498 0.2231 -179.9688 -0.2441 179.8534 179.7734 -0.1292 -0.1887 -179.9153 -179.9949 0.2785 -179.8266 0.2799 0.0758 -179.8178 -179.9554 -0.0618 -0.2293 179.6643 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00119 0.00228 0.00306 0.00389 0.00713 0.00741 0.00962 0.01150 0.01289 0.01513 0.01654 0.01685 0.01736 0.01818 0.01831 0.02083 0.02132 0.02323 0.02349 0.02551 0.02572 0.02604 0.02689 0.02798 0.02953 0.03006 0.03058 0.03579 0.03674 0.03769 0.04205 0.04370 0.04406 0.04490 0.04909 0.05088 0.05610 0.05854 0.06147 0.06821 0.07313 0.08470 0.09100 0.09424 0.10394 0.10584 0.10682 0.10872 0.10965 0.11046 0.11526 0.11667 0.11716 0.11779 0.12111 0.12209 0.12249 0.12409 0.14462 0.14862 0.15416 0.15527 0.15788 0.17332 0.17369 0.17468 0.18000 0.19271 0.19350 0.19602 0.20544 0.20655 0.21572 0.22263 0.23128 0.23409 0.23923 0.24273 0.24911 0.24977 0.25141 0.25609 0.27963 0.29275 0.29545 0.29933 0.30312 0.31319 0.31547 0.33069 0.33272 0.33425 0.33584 0.33927 0.34210 0.34393 0.34576 0.35259 0.35383 0.35887 0.35932 0.36109 0.36159 0.36194 0.36340 0.36531 0.36780 0.36907 0.37343 0.38140 0.39661 0.40406 0.40798 0.41155 0.43214 0.44285 0.44509 0.45645 0.46594 0.46739 0.48549 0.49874 0.51055 0.52108 0.53047 0.55674 Angle between quadratic step and forces= 76.15 degrees. 1 2 3 0.02204971 0.00029219 0.00000004 0.00016927 0.00000131 0.00000131 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34254 3.33789 2.68198 2.74475 2.67485 2.71621 2.59978 2.63303 2.57007 2.74273 2.54286 2.49579 2.50446 2.57448 2.90890 2.90571 2.89316 2.86870 2.06433 2.05370 2.06029 2.05847 2.06849 2.64326 2.64858 2.06793 2.06452 2.06446 2.63341 2.61959 2.04492 2.63031 2.04303 2.63396 2.04697 2.03755 2.03981 2.62448 2.62900 2.63437 2.04694 2.63042 2.04756 2.62841 2.04599 2.63136 2.04595 1.91650 1.85749 2.08064 2.12406 1.91183 2.24620 1.79357 1.79589 1.84904 1.93513 1.94580 1.87072 1.94211 1.91876 1.79350 1.91800 1.87331 1.99700 1.93950 1.93380 1.96359 1.88019 1.90009 1.92666 1.88962 1.90289 1.79729 1.88215 1.92328 1.98346 1.95300 1.91953 2.16744 2.08025 2.03506 1.91626 1.93459 1.92552 1.89624 1.89266 1.89777 2.12872 2.01767 2.13674 2.13593 2.06674 2.08052 2.07654 2.09549 2.11115 2.08139 2.11557 2.08622 2.15163 2.03088 2.10060 1.92307 2.14297 2.21714 2.00038 2.12705 2.15576 2.07493 2.08740 2.11971 2.08412 2.08995 2.10911 2.08428 2.09119 2.10770 2.07636 2.10166 2.10517 2.07633 2.10177 2.10507 2.07943 2.07820 2.12556 -0.24072 -2.26466 1.87455 -0.13332 1.99930 -2.17963 0.54434 2.61151 -1.57332 -0.61588 -2.71782 1.46997 0.17252 -2.98217 -1.80316 1.38912 3.10274 0.00742 -1.67335 0.45411 2.51527 1.41236 -2.74336 -0.68220 -0.00776 3.13547 -3.09892 0.04432 -0.00487 3.13486 0.00443 -3.13890 0.00043 -3.13926 0.94156 -1.15933 3.04217 -1.06891 3.11339 1.03170 3.10110 1.00021 -1.08148 0.87436 -2.30000 2.93449 -0.23987 -1.27895 1.82987 0.44843 2.47938 -1.61672 -1.62985 0.40109 2.58818 2.44715 -1.80510 0.38200 3.04533 -1.14273 0.96036 -1.23112 0.86400 2.96709 0.97802 3.07314 -1.10695 -0.00323 3.12673 -3.11283 0.01713 -3.12611 0.01449 -0.01483 3.12577 3.12052 -0.01946 -0.01013 3.13308 0.00559 -3.13969 -3.13500 0.00291 3.12800 0.00001 -0.01522 3.13998 -3.12672 0.00218 0.01849 -3.13579 -3.08999 0.05130 -0.00006 3.14123 3.09346 -0.05148 0.00389 -3.14105 -0.00426 3.13903 3.13764 -0.00225 -0.00329 -3.14011 -3.14150 0.00486 -3.13857 0.00488 0.00132 -3.13841 -3.14081 -0.00108 -0.00400 3.13573 0.00025 0.00006 -0.00014 -0.00009 -0.00004 -0.00004 0.00027 -0.00009 0.00020 0.00009 0.00004 0.00005 0.00023 0.00003 0.00002 -0.00011 0.00006 -0.00001 0.00009 0.00002 0.00005 0.00002 0.00004 -0.00002 -0.00008 0.00007 0.00012 0.00001 0.00004 0.00007 0.00003 0.00017 -0.00003 -0.00005 0.00002 -0.00003 0.00001 0.00017 -0.00000 -0.00016 0.00003 0.00016 -0.00007 0.00012 -0.00004 0.00000 -0.00002 0.00009 -0.00003 0.00043 0.00011 -0.00012 0.00001 0.00016 0.00008 0.00002 0.00001 -0.00017 -0.00005 0.00010 0.00009 -0.00009 -0.00002 0.00006 -0.00000 0.00005 -0.00000 -0.00014 0.00009 0.00005 0.00001 0.00002 -0.00003 0.00005 -0.00002 0.00000 0.00003 -0.00004 -0.00002 -0.00030 0.00012 0.00019 -0.00005 0.00006 0.00001 -0.00000 0.00001 -0.00004 -0.00016 0.00035 -0.00019 -0.00004 0.00002 0.00001 0.00007 -0.00005 -0.00003 -0.00003 -0.00001 0.00003 -0.00021 0.00022 -0.00001 0.00000 -0.00001 0.00001 -0.00012 0.00007 0.00005 -0.00023 0.00032 -0.00009 0.00004 0.00001 -0.00005 0.00002 0.00004 -0.00006 0.00012 -0.00008 -0.00004 0.00006 -0.00006 -0.00000 -0.00001 0.00014 -0.00014 0.00004 0.00008 0.00008 0.00000 -0.00006 -0.00004 -0.00007 -0.00008 0.00006 0.00007 0.00002 0.00005 0.00006 -0.00000 0.00006 0.00012 -0.00007 -0.00009 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00003 0.00008 0.00003 0.00005 0.00000 0.00007 0.00002 -0.00003 0.00002 -0.00003 0.00003 0.00003 0.00001 0.00003 0.00003 0.00001 0.00002 -0.00012 -0.00014 -0.00012 0.00002 0.00004 0.00001 0.00003 0.00007 0.00009 -0.00004 -0.00002 -0.00005 0.00005 0.00006 0.00003 0.00001 0.00002 -0.00001 0.00005 0.00006 0.00006 -0.00008 -0.00007 -0.00007 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 0.00003 -0.00001 0.00004 0.00006 0.00003 0.00004 0.00001 0.00002 0.00004 -0.00003 -0.00001 -0.00008 -0.00002 -0.00005 0.00001 0.00006 -0.00000 0.00003 -0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00007 -0.00002 -0.00001 0.00005 0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 -0.00004 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0.00000 0.00000 0.00093 -0.00010 0.00016 -0.00024 -0.00008 -0.00031 0.00058 -0.00038 0.00039 0.00004 0.00008 0.00008 0.00036 0.00007 0.00042 -0.00035 0.00003 0.00008 0.00015 -0.00013 0.00018 0.00009 0.00016 0.00041 -0.00048 0.00026 0.00019 -0.00000 -0.00025 0.00044 0.00008 0.00049 -0.00006 -0.00047 0.00005 -0.00004 0.00001 0.00091 -0.00061 -0.00084 0.00008 0.00078 -0.00022 0.00064 -0.00012 -0.00036 -0.00003 0.00096 0.00078 0.00075 0.00019 -0.00027 0.00019 0.00037 0.00022 0.00035 0.00139 -0.00276 -0.00064 0.00118 0.00058 -0.00099 0.00060 0.00003 -0.00027 0.00078 -0.00017 0.00006 0.00063 -0.00020 0.00094 -0.00102 -0.00042 0.00048 0.00020 0.00006 0.00011 -0.00032 -0.00044 -0.00109 0.00051 0.00064 -0.00052 0.00109 -0.00005 -0.00025 -0.00016 -0.00013 -0.00010 0.00108 -0.00095 0.00006 0.00002 -0.00008 0.00054 -0.00023 -0.00031 -0.00036 -0.00015 0.00051 -0.00142 0.00132 0.00009 0.00001 0.00000 -0.00001 -0.00031 0.00023 0.00008 0.00010 0.00020 -0.00030 0.00005 0.00012 -0.00017 0.00013 0.00020 -0.00032 0.00047 -0.00014 -0.00033 0.00023 -0.00045 0.00023 -0.00040 0.00096 -0.00057 0.00767 0.00753 0.00774 -0.00638 -0.00697 -0.00681 -0.00568 -0.00421 -0.00322 0.00137 0.00091 0.00129 -0.01372 -0.01451 0.03228 0.03236 0.00061 -0.00179 0.00037 0.00202 0.00176 0.00326 0.00490 0.00464 0.00174 0.00097 -0.00087 -0.00165 0.00131 0.00040 -0.00086 -0.00005 -0.00032 0.00061 -0.00622 -0.00772 -0.00713 -0.00700 -0.00850 -0.00791 -0.00838 -0.00988 -0.00928 0.00622 0.00864 0.00563 0.00806 0.00595 0.00837 0.00287 0.00345 0.00268 0.00292 0.00350 0.00273 0.00271 0.00329 0.00252 -0.00409 -0.00405 -0.00354 -0.00510 -0.00506 -0.00454 -0.00440 -0.00436 -0.00385 -0.00172 0.00074 -0.00409 -0.00163 -0.00249 -0.00078 -0.00028 0.00144 0.00525 0.00426 0.00294 0.00195 0.00081 0.00203 -0.00092 0.00031 -0.00314 -0.00233 -0.00214 -0.00133 0.00130 0.00052 0.00010 -0.00068 0.00022 0.00043 0.00016 0.00037 -0.00158 0.00091 -0.00151 0.00097 0.00117 0.00062 0.00095 0.00040 0.00149 0.00080 -0.00102 -0.00170 -0.00159 -0.00118 -0.00104 -0.00062 0.00025 -0.00016 0.00094 0.00052 0.00093 -0.00010 0.00016 -0.00024 -0.00008 -0.00031 0.00058 -0.00038 0.00039 0.00004 0.00008 0.00008 0.00036 0.00007 0.00042 -0.00035 0.00003 0.00008 0.00015 -0.00013 0.00018 0.00009 0.00016 0.00041 -0.00048 0.00026 0.00019 -0.00000 -0.00025 0.00044 0.00008 0.00049 -0.00006 -0.00047 0.00005 -0.00004 0.00001 0.00091 -0.00061 -0.00084 0.00008 0.00078 -0.00022 0.00064 -0.00012 -0.00036 -0.00003 0.00095 0.00077 0.00075 0.00019 -0.00027 0.00018 0.00037 0.00022 0.00035 0.00139 -0.00276 -0.00064 0.00118 0.00058 -0.00100 0.00060 0.00003 -0.00027 0.00078 -0.00017 0.00006 0.00063 -0.00020 0.00094 -0.00102 -0.00042 0.00047 0.00020 0.00006 0.00011 -0.00032 -0.00044 -0.00109 0.00051 0.00064 -0.00052 0.00109 -0.00005 -0.00025 -0.00016 -0.00013 -0.00011 0.00108 -0.00095 0.00006 0.00002 -0.00008 0.00054 -0.00023 -0.00031 -0.00036 -0.00015 0.00051 -0.00142 0.00132 0.00009 0.00001 0.00000 -0.00001 -0.00031 0.00023 0.00008 0.00010 0.00020 -0.00030 0.00005 0.00012 -0.00017 0.00013 0.00020 -0.00032 0.00047 -0.00014 -0.00033 0.00023 -0.00046 0.00023 -0.00040 0.00096 -0.00057 0.00767 0.00753 0.00774 -0.00638 -0.00697 -0.00681 -0.00568 -0.00421 -0.00322 0.00137 0.00092 0.00129 -0.01372 -0.01451 0.03228 0.03236 0.00061 -0.00179 0.00037 0.00202 0.00176 0.00326 0.00490 0.00464 0.00174 0.00097 -0.00087 -0.00165 0.00131 0.00040 -0.00086 -0.00005 -0.00032 0.00061 -0.00622 -0.00772 -0.00713 -0.00700 -0.00850 -0.00791 -0.00838 -0.00988 -0.00928 0.00622 0.00864 0.00563 0.00806 0.00595 0.00837 0.00287 0.00345 0.00268 0.00292 0.00350 0.00273 0.00271 0.00329 0.00252 -0.00409 -0.00405 -0.00353 -0.00510 -0.00506 -0.00455 -0.00440 -0.00436 -0.00385 -0.00172 0.00074 -0.00409 -0.00163 -0.00249 -0.00078 -0.00028 0.00144 0.00525 0.00426 0.00294 0.00195 0.00081 0.00203 -0.00092 0.00030 -0.00314 -0.00233 -0.00214 -0.00133 0.00130 0.00052 0.00010 -0.00068 0.00022 0.00043 0.00016 0.00037 -0.00158 0.00091 -0.00151 0.00097 0.00117 0.00062 0.00095 0.00040 0.00149 0.00080 -0.00101 -0.00170 -0.00159 -0.00118 -0.00104 -0.00062 0.00025 -0.00016 0.00094 0.00052 3.34347 3.33779 2.68213 2.74451 2.67477 2.71590 2.60036 2.63264 2.57046 2.74277 2.54294 2.49587 2.50481 2.57455 2.90933 2.90536 2.89319 2.86878 2.06448 2.05357 2.06046 2.05857 2.06865 2.64367 2.64810 2.06819 2.06471 2.06446 2.63316 2.62003 2.04500 2.63080 2.04297 2.63349 2.04701 2.03751 2.03982 2.62540 2.62839 2.63353 2.04702 2.63120 2.04734 2.62905 2.04587 2.63101 2.04592 1.91745 1.85826 2.08139 2.12425 1.91157 2.24638 1.79394 1.79610 1.84939 1.93652 1.94303 1.87008 1.94328 1.91934 1.79251 1.91861 1.87334 1.99673 1.94028 1.93363 1.96365 1.88082 1.89989 1.92759 1.88860 1.90246 1.79776 1.88235 1.92334 1.98357 1.95268 1.91909 2.16635 2.08076 2.03570 1.91574 1.93568 1.92547 1.89599 1.89250 1.89763 2.12862 2.01875 2.13579 2.13598 2.06676 2.08044 2.07708 2.09527 2.11084 2.08103 2.11542 2.08673 2.15021 2.03220 2.10069 1.92308 2.14298 2.21713 2.00007 2.12728 2.15584 2.07503 2.08761 2.11940 2.08417 2.09007 2.10894 2.08441 2.09140 2.10738 2.07683 2.10151 2.10484 2.07656 2.10132 2.10530 2.07904 2.07916 2.12499 -0.23306 -2.25714 1.88230 -0.13971 1.99233 -2.18644 0.53866 2.60730 -1.57653 -0.61451 -2.71690 1.47126 0.15880 -2.99668 -1.77088 1.42148 3.10335 0.00563 -1.67298 0.45613 2.51703 1.41562 -2.73845 -0.67756 -0.00603 3.13644 -3.09979 0.04267 -0.00356 3.13526 0.00356 -3.13895 0.00011 -3.13865 0.93533 -1.16705 3.03503 -1.07591 3.10489 1.02379 3.09272 0.99034 -1.09076 0.88058 -2.29135 2.94012 -0.23181 -1.27300 1.83825 0.45131 2.48282 -1.61404 -1.62693 0.40458 2.59091 2.44986 -1.80181 0.38451 3.04124 -1.14678 0.95682 -1.23622 0.85894 2.96255 0.97362 3.06878 -1.11080 -0.00495 3.12747 -3.11692 0.01550 -3.12860 0.01371 -0.01511 3.12720 3.12577 -0.01520 -0.00719 3.13503 0.00639 -3.13766 -3.13592 0.00321 3.12486 -0.00232 -0.01736 3.13865 -3.12542 0.00270 0.01859 -3.13648 -3.08977 0.05174 0.00010 -3.14158 3.09188 -0.05058 0.00239 -3.14007 -0.00309 3.13965 3.13859 -0.00185 -0.00180 -3.13931 3.14067 0.00316 -3.14016 0.00371 0.00028 -3.13904 -3.14056 -0.00124 -0.00306 3.13626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000428 0.000086 0.087679 0.022091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.320736e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2691.6111650529 44 44 44 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 -0.0525787306 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.884373 0.000000 3.043359 10.580636 0.000000 4.593869 11.373020 2.263044 0.000000 5.116368 5.908356 6.428265 6.325763 0.000000 4.486971 11.927548 2.868201 2.863135 7.853981 0.000000 4.567331 12.235793 3.207696 3.943378 8.662446 1.360023 0.000000 6.544093 14.110517 4.474684 4.198174 9.930450 2.190380 2.258114 0.000000 3.207318 10.298050 1.419241 1.415469 5.727247 2.487251 3.360003 4.371637 0.000000 4.360698 11.604114 1.452458 2.323417 7.135997 3.657482 4.024273 4.705046 2.349667 0.000000 3.470975 10.594635 2.437354 2.379196 6.423196 1.451391 2.455738 3.604414 1.539326 3.535702 0.000000 5.026747 11.766475 2.331496 1.437357 6.712440 3.871965 4.672936 4.893489 2.284774 1.530995 3.570078 0.000000 2.775765 8.936765 2.444828 2.438706 4.192009 3.823696 4.665497 5.837486 1.537637 3.347818 2.519523 3.102808 0.000000 5.341435 12.908844 2.432003 3.202826 8.608258 3.653502 3.692990 3.997066 3.377389 1.518050 4.104161 2.563219 4.659264 0.000000 1.768796 7.714073 3.034341 3.757013 3.684578 4.579207 5.142431 6.707210 2.595716 4.144438 3.253141 4.269783 1.398751 5.434776 0.000000 4.044722 9.049491 3.592708 2.753263 3.627315 4.739420 5.779301 6.596976 2.535902 4.126465 3.469762 3.372066 1.401567 5.487619 2.382546 0.000000 2.683465 6.504553 4.367898 4.874476 2.435474 5.896968 6.496668 8.041080 3.879853 5.345861 4.510835 5.323418 2.447213 6.718632 1.393542 2.774701 0.000000 4.537792 8.068088 4.772480 4.132085 2.353363 6.016592 7.011666 7.940447 3.832675 5.326334 4.664461 4.618162 2.442733 6.756187 2.771449 1.386227 2.416821 0.000000 3.991531 6.723110 5.080237 5.014572 1.375742 6.504983 7.314877 8.578333 4.354697 5.839608 5.086429 5.458052 2.818155 7.287758 2.399733 2.398516 1.391898 1.393832 0.000000 5.771728 13.115710 3.752588 3.091792 8.720648 1.345624 2.210103 1.325301 3.310495 4.118176 2.521774 4.043456 4.703239 3.837193 5.672589 5.358593 6.954316 6.689287 7.385506 0.000000 5.860799 13.554319 4.134969 4.549701 9.833102 2.094673 1.320715 1.362355 4.319317 4.597048 3.491781 5.169990 5.747036 3.865797 6.367918 6.744318 7.733462 8.043332 8.473610 2.101999 0.000000 5.282039 4.516021 7.152792 7.374528 1.393337 8.589755 9.253677 10.736834 6.583650 7.990963 7.155815 7.770262 5.064253 9.433335 4.217353 4.782106 2.827444 3.632019 2.388532 9.579519 10.493893 0.000000 5.782568 4.024115 7.702196 8.157391 2.395765 9.465253 10.029424 11.600731 7.349643 8.441196 8.071076 8.347240 5.861840 9.893908 4.921099 5.670659 3.568989 4.565878 3.328178 10.495183 11.280410 1.388818 0.000000 5.516297 4.022591 7.684945 7.908054 2.406604 8.737598 9.366138 10.907638 7.021181 8.690908 7.306965 8.504873 5.567456 10.061331 4.653849 5.392964 3.364404 4.346169 3.154887 9.762032 10.626199 1.391208 2.424971 0.000000 6.449771 2.728988 8.698966 9.341515 3.669500 10.408589 10.862156 12.572708 8.423664 9.522917 9.032350 9.557644 6.976607 10.929119 5.888162 6.924111 4.571239 5.867458 4.563576 11.512311 12.148594 2.402855 1.394048 2.799411 0.000000 6.206809 2.729303 8.679302 9.120204 3.675226 9.745324 10.246509 11.929995 8.133751 9.741423 8.350403 9.692268 6.726611 11.077002 5.661926 6.694814 4.409140 5.695206 4.435737 10.842017 11.537361 2.403226 2.799729 1.391957 2.431844 0.000000 6.626774 1.766336 9.128348 9.755864 4.142139 10.518429 10.945681 12.707425 8.756470 10.105211 9.139241 10.152013 7.335437 11.463902 6.191786 7.345362 4.902565 6.319708 4.989770 11.652846 12.251259 2.749686 2.399174 2.398700 1.390895 1.392457 0.000000 4.444826 11.334898 2.061158 3.200732 7.048777 4.657121 4.907647 5.745092 3.092794 1.092397 4.400610 2.177799 3.709702 2.162286 4.271400 4.445048 5.325021 5.463085 5.838873 5.199920 5.532055 7.840446 8.115470 8.661418 9.171377 9.655095 9.870257 0.000000 2.779198 9.918266 2.754963 3.328360 6.297655 2.061100 2.548008 4.215008 2.171694 4.091721 1.086770 4.385143 2.738815 4.676563 2.977245 3.876916 4.197789 4.879804 5.005410 3.325934 3.784478 6.832900 7.723441 6.858025 8.556124 7.777143 8.562237 4.809051 0.000000 4.156663 10.649139 3.355497 2.598023 6.255195 2.078125 3.268181 3.967686 2.147158 4.311359 1.090256 3.986584 2.745960 4.937900 3.597256 3.302917 4.654781 4.420503 4.989341 2.735449 4.131355 7.065177 8.114357 7.130411 9.112593 8.242149 9.150187 5.189875 1.772653 0.000000 6.071169 12.824837 3.235731 2.052284 7.639213 4.278323 5.081724 4.824048 3.193712 2.206399 4.258574 1.089297 4.116579 2.665155 5.336931 4.232040 6.375941 5.464969 6.420821 4.107837 5.316360 8.755770 9.343408 9.498215 10.581990 10.715654 11.192877 2.843094 5.176190 4.583140 0.000000 5.110684 11.244072 2.877165 2.085777 6.033322 4.759505 5.591864 5.951064 2.743428 2.189094 4.191964 1.094598 3.002673 3.452432 4.098302 2.965469 4.924699 4.012428 4.879648 5.025609 6.197799 7.142404 7.642156 8.004835 8.901926 9.212593 9.595834 2.364708 4.913045 4.508351 1.788738 0.000000 6.287601 13.674980 3.376841 3.845072 9.237667 4.639306 4.711757 4.693039 4.264211 2.151060 5.102987 2.899188 5.453005 1.094303 6.278756 6.121729 7.492887 7.354429 7.961118 4.624672 4.711989 10.117963 10.510072 10.841285 11.583074 11.881046 12.208873 2.471980 5.734886 5.860709 2.676232 3.662818 0.000000 5.645061 13.314327 2.741346 2.986988 8.894024 2.973835 3.111644 2.969359 3.325706 2.162932 3.714866 2.754524 4.783193 1.092497 5.687920 5.564752 7.018964 6.911503 7.541835 2.884142 3.056702 9.762242 10.355269 10.286528 11.407408 11.340530 11.847604 3.071038 4.410401 4.450861 2.680349 3.806458 1.776380 0.000000 5.168967 12.846852 2.651628 4.010224 8.979499 3.884421 3.541978 4.231243 3.843569 2.156387 4.402176 3.494112 5.076281 1.092466 5.611552 6.090353 6.914879 7.308628 7.662459 4.269141 3.752210 9.670863 10.064971 10.249418 10.998672 11.163653 11.498916 2.525724 4.749568 5.365513 3.735186 4.301434 1.774072 1.775863 0.000000 4.911906 10.073130 3.836328 2.338150 4.486513 4.674350 5.845263 6.283010 2.694923 4.093387 3.602579 2.995271 2.139820 5.338442 3.363984 1.082124 3.856802 2.134595 3.377024 5.024011 6.641406 5.728807 6.625221 6.335937 7.915277 7.671146 8.352529 4.544210 4.265792 3.298064 3.641995 2.642445 5.869721 5.297500 6.096151 0.000000 2.778984 5.580428 5.054804 5.845190 2.712204 6.603653 7.045563 8.768565 4.744127 6.094738 5.259154 6.248970 3.418908 7.417630 2.149476 3.855754 1.081125 3.401730 2.157425 7.749092 8.328419 2.537953 3.069404 2.938730 3.822516 3.714064 4.077719 5.981661 4.764350 5.472851 7.321638 5.865462 8.212308 7.772759 7.483181 4.937859 0.000000 5.620436 8.444138 5.684611 4.740876 2.555220 6.810764 7.891757 8.624573 4.692542 6.083365 5.507892 5.177040 3.425249 7.498532 3.854619 2.156680 3.393790 1.083208 2.145805 7.342662 8.853914 3.937436 4.861549 4.678974 6.197678 6.053410 6.679969 6.216228 5.818028 5.130876 5.889968 4.481498 8.007852 7.621114 8.140458 2.475649 4.292370 0.000000 6.248423 13.275506 4.174517 2.879553 8.548493 2.131776 3.236217 2.154124 3.457249 4.394803 2.846227 3.927491 4.711675 4.293752 5.844979 5.086010 7.030469 6.396393 7.258457 1.078224 3.159625 9.516736 10.490005 9.727932 11.579810 10.888356 11.742499 5.479678 3.807239 2.700849 3.863374 4.828715 4.951872 3.358789 4.928003 4.567215 7.915872 6.914514 0.000000 6.483447 14.200856 4.887803 5.539690 10.739893 3.135688 2.101166 2.155259 5.262386 5.286656 4.479475 6.026014 6.674186 4.360956 7.189575 7.736314 8.559011 9.022476 9.383148 3.144100 1.079421 11.336254 12.068846 11.452388 12.878955 12.296798 12.969720 6.129644 4.635386 5.165324 6.135628 7.060094 5.118403 3.651655 4.031904 7.670699 9.078843 9.863398 4.173330 0.000000 5.961426 4.888623 7.556518 8.000388 2.614856 9.559682 10.138068 11.635284 7.298312 8.127486 8.202840 8.012777 5.842882 9.602239 5.022791 5.588566 3.771987 4.514086 3.437623 10.540779 11.350126 2.143569 1.083193 3.399871 2.159866 3.882768 3.389583 7.698192 7.955011 8.302463 8.973626 7.218342 10.123502 10.140745 9.809026 6.483941 3.443080 4.754218 10.514072 12.138863 0.000000 5.498035 4.886519 7.525736 7.545544 2.632780 8.246016 8.947753 10.384130 6.703141 8.580056 6.821708 8.300681 5.310365 9.905031 4.551051 5.080227 3.424233 4.113541 3.136160 9.213059 10.174325 2.146745 3.400285 1.083521 3.882796 2.157407 3.389196 8.685921 6.402903 6.514608 9.256500 7.882404 10.722971 10.016682 10.141050 5.951658 3.235874 4.419101 9.128852 11.033887 4.283295 0.000000 7.084054 2.868322 9.295775 10.057347 4.547055 11.181190 11.575706 13.323935 9.145486 10.044152 9.837604 10.151050 7.732838 11.438718 6.631158 7.715334 5.371615 6.686604 5.411844 12.298679 12.857715 3.388369 2.154960 3.882077 1.082690 3.410948 2.154236 9.590177 9.359874 9.988882 11.169277 9.457685 12.040463 11.995250 11.466335 8.698231 4.600343 7.005413 12.396752 13.550605 2.497533 4.965481 0.000000 6.691255 2.868108 9.265114 9.692935 4.555581 10.070361 10.538201 12.235911 8.670582 10.410015 8.708712 10.375936 7.332126 11.689557 6.274704 7.349817 5.127828 6.418595 5.221382 11.171076 11.822044 3.389082 3.882372 2.153128 3.410643 1.082668 2.155568 10.397944 8.070497 8.548931 11.393974 9.971465 12.545392 11.884459 11.747036 8.303397 4.442073 6.779070 11.235444 12.559785 4.965432 2.494398 4.301813 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4312613 0.0641622 0.0612498 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= 712 RedAO= T EigKep= 1.10D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.48D-07 NBFU= 709 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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97431659584 -2044.97431660 1 2.038187152199e+03 -1.019131236860e+04 3.416596246847e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13680 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.23D+02 5.42D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 6.07D+01 1.03D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.76D-01 4.63D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.53D-03 3.13D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 7.11D-06 1.98D-04. 128 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.71D-08 1.08D-05. 60 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.61D-11 3.62D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.12D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 851 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 366.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 450.221 -23.429 350.185 12.712 -24.917 300.022 465.900 -31.136 412.050 20.988 -36.940 353.559 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT157496.900S Wed Jul 21 02:59:56 2021 9.45961717e-01 2.26033118e+00 -2.08942637e-01 4.50221429e+02 -2.34285355e+01 3.50185029e+02 1.27119212e+01 -2.49166121e+01 3.00022491e+02 -13.9555 -4.9012 -0.0017 0.0002 0.0015 7.6971 8.5196 20.1140 31.7390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.7465 19.9919 31.6765 32.0517 47.3616 61.3944 71.7703 85.8370 92.7848 114.0719 123.1175 152.1098 173.0745 183.2292 195.0954 243.0721 266.5885 271.9479 282.4602 302.1051 326.6385 350.3176 357.3920 380.0423 398.5300 413.8738 426.6539 432.6892 433.6142 452.2023 467.9830 516.6338 534.0719 597.8756 623.2306 640.5235 643.3071 658.3362 675.9079 691.6855 704.8499 720.7143 735.5300 737.0331 751.3559 805.5067 823.6345 826.0922 834.0960 844.7516 865.3876 873.0984 873.5308 877.1435 903.4310 912.8221 941.3029 947.9879 955.5989 963.7745 980.1766 983.1038 989.2201 1015.8732 1023.9055 1026.8449 1058.2559 1069.2281 1073.0364 1087.8275 1118.1204 1123.1806 1142.3671 1158.8311 1161.8108 1181.9019 1188.0523 1208.1683 1208.7017 1223.4132 1231.1415 1243.9674 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CON #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 difenoconazole_RS CONF98 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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 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 739 A 712 A 712 1142 739 105 105 2691.6111650529 44 44 44 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 -0.0525787306 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.884373 0.000000 3.043359 10.580636 0.000000 4.593869 11.373020 2.263044 0.000000 5.116368 5.908356 6.428265 6.325763 0.000000 4.486971 11.927548 2.868201 2.863135 7.853981 0.000000 4.567331 12.235793 3.207696 3.943378 8.662446 1.360023 0.000000 6.544093 14.110517 4.474684 4.198174 9.930450 2.190380 2.258114 0.000000 3.207318 10.298050 1.419241 1.415469 5.727247 2.487251 3.360003 4.371637 0.000000 4.360698 11.604114 1.452458 2.323417 7.135997 3.657482 4.024273 4.705046 2.349667 0.000000 3.470975 10.594635 2.437354 2.379196 6.423196 1.451391 2.455738 3.604414 1.539326 3.535702 0.000000 5.026747 11.766475 2.331496 1.437357 6.712440 3.871965 4.672936 4.893489 2.284774 1.530995 3.570078 0.000000 2.775765 8.936765 2.444828 2.438706 4.192009 3.823696 4.665497 5.837486 1.537637 3.347818 2.519523 3.102808 0.000000 5.341435 12.908844 2.432003 3.202826 8.608258 3.653502 3.692990 3.997066 3.377389 1.518050 4.104161 2.563219 4.659264 0.000000 1.768796 7.714073 3.034341 3.757013 3.684578 4.579207 5.142431 6.707210 2.595716 4.144438 3.253141 4.269783 1.398751 5.434776 0.000000 4.044722 9.049491 3.592708 2.753263 3.627315 4.739420 5.779301 6.596976 2.535902 4.126465 3.469762 3.372066 1.401567 5.487619 2.382546 0.000000 2.683465 6.504553 4.367898 4.874476 2.435474 5.896968 6.496668 8.041080 3.879853 5.345861 4.510835 5.323418 2.447213 6.718632 1.393542 2.774701 0.000000 4.537792 8.068088 4.772480 4.132085 2.353363 6.016592 7.011666 7.940447 3.832675 5.326334 4.664461 4.618162 2.442733 6.756187 2.771449 1.386227 2.416821 0.000000 3.991531 6.723110 5.080237 5.014572 1.375742 6.504983 7.314877 8.578333 4.354697 5.839608 5.086429 5.458052 2.818155 7.287758 2.399733 2.398516 1.391898 1.393832 0.000000 5.771728 13.115710 3.752588 3.091792 8.720648 1.345624 2.210103 1.325301 3.310495 4.118176 2.521774 4.043456 4.703239 3.837193 5.672589 5.358593 6.954316 6.689287 7.385506 0.000000 5.860799 13.554319 4.134969 4.549701 9.833102 2.094673 1.320715 1.362355 4.319317 4.597048 3.491781 5.169990 5.747036 3.865797 6.367918 6.744318 7.733462 8.043332 8.473610 2.101999 0.000000 5.282039 4.516021 7.152792 7.374528 1.393337 8.589755 9.253677 10.736834 6.583650 7.990963 7.155815 7.770262 5.064253 9.433335 4.217353 4.782106 2.827444 3.632019 2.388532 9.579519 10.493893 0.000000 5.782568 4.024115 7.702196 8.157391 2.395765 9.465253 10.029424 11.600731 7.349643 8.441196 8.071076 8.347240 5.861840 9.893908 4.921099 5.670659 3.568989 4.565878 3.328178 10.495183 11.280410 1.388818 0.000000 5.516297 4.022591 7.684945 7.908054 2.406604 8.737598 9.366138 10.907638 7.021181 8.690908 7.306965 8.504873 5.567456 10.061331 4.653849 5.392964 3.364404 4.346169 3.154887 9.762032 10.626199 1.391208 2.424971 0.000000 6.449771 2.728988 8.698966 9.341515 3.669500 10.408589 10.862156 12.572708 8.423664 9.522917 9.032350 9.557644 6.976607 10.929119 5.888162 6.924111 4.571239 5.867458 4.563576 11.512311 12.148594 2.402855 1.394048 2.799411 0.000000 6.206809 2.729303 8.679302 9.120204 3.675226 9.745324 10.246509 11.929995 8.133751 9.741423 8.350403 9.692268 6.726611 11.077002 5.661926 6.694814 4.409140 5.695206 4.435737 10.842017 11.537361 2.403226 2.799729 1.391957 2.431844 0.000000 6.626774 1.766336 9.128348 9.755864 4.142139 10.518429 10.945681 12.707425 8.756470 10.105211 9.139241 10.152013 7.335437 11.463902 6.191786 7.345362 4.902565 6.319708 4.989770 11.652846 12.251259 2.749686 2.399174 2.398700 1.390895 1.392457 0.000000 4.444826 11.334898 2.061158 3.200732 7.048777 4.657121 4.907647 5.745092 3.092794 1.092397 4.400610 2.177799 3.709702 2.162286 4.271400 4.445048 5.325021 5.463085 5.838873 5.199920 5.532055 7.840446 8.115470 8.661418 9.171377 9.655095 9.870257 0.000000 2.779198 9.918266 2.754963 3.328360 6.297655 2.061100 2.548008 4.215008 2.171694 4.091721 1.086770 4.385143 2.738815 4.676563 2.977245 3.876916 4.197789 4.879804 5.005410 3.325934 3.784478 6.832900 7.723441 6.858025 8.556124 7.777143 8.562237 4.809051 0.000000 4.156663 10.649139 3.355497 2.598023 6.255195 2.078125 3.268181 3.967686 2.147158 4.311359 1.090256 3.986584 2.745960 4.937900 3.597256 3.302917 4.654781 4.420503 4.989341 2.735449 4.131355 7.065177 8.114357 7.130411 9.112593 8.242149 9.150187 5.189875 1.772653 0.000000 6.071169 12.824837 3.235731 2.052284 7.639213 4.278323 5.081724 4.824048 3.193712 2.206399 4.258574 1.089297 4.116579 2.665155 5.336931 4.232040 6.375941 5.464969 6.420821 4.107837 5.316360 8.755770 9.343408 9.498215 10.581990 10.715654 11.192877 2.843094 5.176190 4.583140 0.000000 5.110684 11.244072 2.877165 2.085777 6.033322 4.759505 5.591864 5.951064 2.743428 2.189094 4.191964 1.094598 3.002673 3.452432 4.098302 2.965469 4.924699 4.012428 4.879648 5.025609 6.197799 7.142404 7.642156 8.004835 8.901926 9.212593 9.595834 2.364708 4.913045 4.508351 1.788738 0.000000 6.287601 13.674980 3.376841 3.845072 9.237667 4.639306 4.711757 4.693039 4.264211 2.151060 5.102987 2.899188 5.453005 1.094303 6.278756 6.121729 7.492887 7.354429 7.961118 4.624672 4.711989 10.117963 10.510072 10.841285 11.583074 11.881046 12.208873 2.471980 5.734886 5.860709 2.676232 3.662818 0.000000 5.645061 13.314327 2.741346 2.986988 8.894024 2.973835 3.111644 2.969359 3.325706 2.162932 3.714866 2.754524 4.783193 1.092497 5.687920 5.564752 7.018964 6.911503 7.541835 2.884142 3.056702 9.762242 10.355269 10.286528 11.407408 11.340530 11.847604 3.071038 4.410401 4.450861 2.680349 3.806458 1.776380 0.000000 5.168967 12.846852 2.651628 4.010224 8.979499 3.884421 3.541978 4.231243 3.843569 2.156387 4.402176 3.494112 5.076281 1.092466 5.611552 6.090353 6.914879 7.308628 7.662459 4.269141 3.752210 9.670863 10.064971 10.249418 10.998672 11.163653 11.498916 2.525724 4.749568 5.365513 3.735186 4.301434 1.774072 1.775863 0.000000 4.911906 10.073130 3.836328 2.338150 4.486513 4.674350 5.845263 6.283010 2.694923 4.093387 3.602579 2.995271 2.139820 5.338442 3.363984 1.082124 3.856802 2.134595 3.377024 5.024011 6.641406 5.728807 6.625221 6.335937 7.915277 7.671146 8.352529 4.544210 4.265792 3.298064 3.641995 2.642445 5.869721 5.297500 6.096151 0.000000 2.778984 5.580428 5.054804 5.845190 2.712204 6.603653 7.045563 8.768565 4.744127 6.094738 5.259154 6.248970 3.418908 7.417630 2.149476 3.855754 1.081125 3.401730 2.157425 7.749092 8.328419 2.537953 3.069404 2.938730 3.822516 3.714064 4.077719 5.981661 4.764350 5.472851 7.321638 5.865462 8.212308 7.772759 7.483181 4.937859 0.000000 5.620436 8.444138 5.684611 4.740876 2.555220 6.810764 7.891757 8.624573 4.692542 6.083365 5.507892 5.177040 3.425249 7.498532 3.854619 2.156680 3.393790 1.083208 2.145805 7.342662 8.853914 3.937436 4.861549 4.678974 6.197678 6.053410 6.679969 6.216228 5.818028 5.130876 5.889968 4.481498 8.007852 7.621114 8.140458 2.475649 4.292370 0.000000 6.248423 13.275506 4.174517 2.879553 8.548493 2.131776 3.236217 2.154124 3.457249 4.394803 2.846227 3.927491 4.711675 4.293752 5.844979 5.086010 7.030469 6.396393 7.258457 1.078224 3.159625 9.516736 10.490005 9.727932 11.579810 10.888356 11.742499 5.479678 3.807239 2.700849 3.863374 4.828715 4.951872 3.358789 4.928003 4.567215 7.915872 6.914514 0.000000 6.483447 14.200856 4.887803 5.539690 10.739893 3.135688 2.101166 2.155259 5.262386 5.286656 4.479475 6.026014 6.674186 4.360956 7.189575 7.736314 8.559011 9.022476 9.383148 3.144100 1.079421 11.336254 12.068846 11.452388 12.878955 12.296798 12.969720 6.129644 4.635386 5.165324 6.135628 7.060094 5.118403 3.651655 4.031904 7.670699 9.078843 9.863398 4.173330 0.000000 5.961426 4.888623 7.556518 8.000388 2.614856 9.559682 10.138068 11.635284 7.298312 8.127486 8.202840 8.012777 5.842882 9.602239 5.022791 5.588566 3.771987 4.514086 3.437623 10.540779 11.350126 2.143569 1.083193 3.399871 2.159866 3.882768 3.389583 7.698192 7.955011 8.302463 8.973626 7.218342 10.123502 10.140745 9.809026 6.483941 3.443080 4.754218 10.514072 12.138863 0.000000 5.498035 4.886519 7.525736 7.545544 2.632780 8.246016 8.947753 10.384130 6.703141 8.580056 6.821708 8.300681 5.310365 9.905031 4.551051 5.080227 3.424233 4.113541 3.136160 9.213059 10.174325 2.146745 3.400285 1.083521 3.882796 2.157407 3.389196 8.685921 6.402903 6.514608 9.256500 7.882404 10.722971 10.016682 10.141050 5.951658 3.235874 4.419101 9.128852 11.033887 4.283295 0.000000 7.084054 2.868322 9.295775 10.057347 4.547055 11.181190 11.575706 13.323935 9.145486 10.044152 9.837604 10.151050 7.732838 11.438718 6.631158 7.715334 5.371615 6.686604 5.411844 12.298679 12.857715 3.388369 2.154960 3.882077 1.082690 3.410948 2.154236 9.590177 9.359874 9.988882 11.169277 9.457685 12.040463 11.995250 11.466335 8.698231 4.600343 7.005413 12.396752 13.550605 2.497533 4.965481 0.000000 6.691255 2.868108 9.265114 9.692935 4.555581 10.070361 10.538201 12.235911 8.670582 10.410015 8.708712 10.375936 7.332126 11.689557 6.274704 7.349817 5.127828 6.418595 5.221382 11.171076 11.822044 3.389082 3.882372 2.153128 3.410643 1.082668 2.155568 10.397944 8.070497 8.548931 11.393974 9.971465 12.545392 11.884459 11.747036 8.303397 4.442073 6.779070 11.235444 12.559785 4.965432 2.494398 4.301813 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4312613 0.0641622 0.0612498 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= 712 RedAO= T EigKep= 1.10D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.48D-07 NBFU= 709 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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97431659572 -2044.97431659589 -0.000000000168 -2044.97431659571 0.000000000183 -2044.97431660 3 2.038187152088e+03 -1.019131236946e+04 3.416596247812e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. PT2624.900S Wed Jul 21 03:02:45 2021 GINC-CIBELES2-315 PAULAPLA 21-Jul-2021 0 Wavefunction difenoconazole_RS CONF98 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9743166 RMSD=6.796e-10 Dipole=-0.4403214,2.4079205,0.2358769 Quadrupole=-13.3541134,1.3197752,12.0343382,16.540146,-9.257165,-2.6537705 PG=C01 [X(C19H17Cl2N3O3)] 0 0.0869982441 -1.6069939065 -1.0980488728 0 -7.6056346932 0.109191411 -1.3016413157 0 2.9458325899 -0.5782739776 -0.9224561894 0 3.5484528382 0.7132890132 0.8354065217 0 -2.5152796239 2.4881717726 0.525216207 0 3.8122475888 -2.0897328384 1.3560068549 0 4.0230372426 -3.1937430237 0.5902448851 0 5.8968740841 -2.6503923328 1.7271627791 0 2.5498216879 -0.181170579 0.3812807664 0 3.9964345189 0.3000360244 -1.4066466953 0 2.5445184958 -1.3831730712 1.342886554 0 4.0507991938 1.3875246291 -0.3303757119 0 1.1652165178 0.4874629004 0.370136369 0 5.2867852472 -0.4818003861 -1.5745844094 0 0.034016913 -0.0579376788 -0.2458417587 0 0.9878838968 1.703403624 1.0442506635 0 -1.2086219814 0.572192413 -0.2185595629 0 -0.2351600152 2.3541673768 1.0921497347 0 -1.3358632816 1.7833479972 0.4554514039 0 4.9411180727 -1.7801219091 2.0197057932 0 5.2829653877 -3.4927824753 0.8499478402 0 -3.6923268849 1.8899130518 0.0802059422 0 -4.2095056559 2.262768625 -1.1536170839 0 -4.3547487595 0.9824813667 0.9007087689 0 -5.4187775075 1.7174090326 -1.5821179489 0 -5.5603131013 0.4308187789 0.4766477947 0 -6.0754155636 0.8065847986 -0.7612563456 0 3.6634795393 0.7091482284 -2.3632548788 0 1.7729202579 -2.0931776366 1.0572316847 0 2.3351640897 -1.0159205069 2.3478514213 0 5.0599971143 1.7318384743 -0.1078113954 0 3.4109731051 2.2401779773 -0.5788685404 0 6.0497910746 0.1560366103 -2.0311866194 0 5.6572385718 -0.8326924382 -0.6085678825 0 5.1252354531 -1.3458364702 -2.223295613 0 1.8404590601 2.1442063409 1.5440519018 0 -2.0561934469 0.1199561909 -0.7144786886 0 -0.3505135016 3.2944667645 1.617382642 0 5.0135192116 -0.935778851 2.6863465713 0 5.7724282766 -4.3413722402 0.3966581011 0 -3.670689868 2.9719513667 -1.7700950982 0 -3.9273997839 0.7106384927 1.8585663952 0 -5.8379946557 1.9984340356 -2.5399802632 0 -6.0901721587 -0.2758663712 1.1027598923 Gaussian 16 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CON #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 difenoconazole_RS CONF98 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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 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 739 A 712 A 712 1142 739 105 105 2691.6111650529 44 44 44 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 -0.0525787306 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.884373 0.000000 3.043359 10.580636 0.000000 4.593869 11.373020 2.263044 0.000000 5.116368 5.908356 6.428265 6.325763 0.000000 4.486971 11.927548 2.868201 2.863135 7.853981 0.000000 4.567331 12.235793 3.207696 3.943378 8.662446 1.360023 0.000000 6.544093 14.110517 4.474684 4.198174 9.930450 2.190380 2.258114 0.000000 3.207318 10.298050 1.419241 1.415469 5.727247 2.487251 3.360003 4.371637 0.000000 4.360698 11.604114 1.452458 2.323417 7.135997 3.657482 4.024273 4.705046 2.349667 0.000000 3.470975 10.594635 2.437354 2.379196 6.423196 1.451391 2.455738 3.604414 1.539326 3.535702 0.000000 5.026747 11.766475 2.331496 1.437357 6.712440 3.871965 4.672936 4.893489 2.284774 1.530995 3.570078 0.000000 2.775765 8.936765 2.444828 2.438706 4.192009 3.823696 4.665497 5.837486 1.537637 3.347818 2.519523 3.102808 0.000000 5.341435 12.908844 2.432003 3.202826 8.608258 3.653502 3.692990 3.997066 3.377389 1.518050 4.104161 2.563219 4.659264 0.000000 1.768796 7.714073 3.034341 3.757013 3.684578 4.579207 5.142431 6.707210 2.595716 4.144438 3.253141 4.269783 1.398751 5.434776 0.000000 4.044722 9.049491 3.592708 2.753263 3.627315 4.739420 5.779301 6.596976 2.535902 4.126465 3.469762 3.372066 1.401567 5.487619 2.382546 0.000000 2.683465 6.504553 4.367898 4.874476 2.435474 5.896968 6.496668 8.041080 3.879853 5.345861 4.510835 5.323418 2.447213 6.718632 1.393542 2.774701 0.000000 4.537792 8.068088 4.772480 4.132085 2.353363 6.016592 7.011666 7.940447 3.832675 5.326334 4.664461 4.618162 2.442733 6.756187 2.771449 1.386227 2.416821 0.000000 3.991531 6.723110 5.080237 5.014572 1.375742 6.504983 7.314877 8.578333 4.354697 5.839608 5.086429 5.458052 2.818155 7.287758 2.399733 2.398516 1.391898 1.393832 0.000000 5.771728 13.115710 3.752588 3.091792 8.720648 1.345624 2.210103 1.325301 3.310495 4.118176 2.521774 4.043456 4.703239 3.837193 5.672589 5.358593 6.954316 6.689287 7.385506 0.000000 5.860799 13.554319 4.134969 4.549701 9.833102 2.094673 1.320715 1.362355 4.319317 4.597048 3.491781 5.169990 5.747036 3.865797 6.367918 6.744318 7.733462 8.043332 8.473610 2.101999 0.000000 5.282039 4.516021 7.152792 7.374528 1.393337 8.589755 9.253677 10.736834 6.583650 7.990963 7.155815 7.770262 5.064253 9.433335 4.217353 4.782106 2.827444 3.632019 2.388532 9.579519 10.493893 0.000000 5.782568 4.024115 7.702196 8.157391 2.395765 9.465253 10.029424 11.600731 7.349643 8.441196 8.071076 8.347240 5.861840 9.893908 4.921099 5.670659 3.568989 4.565878 3.328178 10.495183 11.280410 1.388818 0.000000 5.516297 4.022591 7.684945 7.908054 2.406604 8.737598 9.366138 10.907638 7.021181 8.690908 7.306965 8.504873 5.567456 10.061331 4.653849 5.392964 3.364404 4.346169 3.154887 9.762032 10.626199 1.391208 2.424971 0.000000 6.449771 2.728988 8.698966 9.341515 3.669500 10.408589 10.862156 12.572708 8.423664 9.522917 9.032350 9.557644 6.976607 10.929119 5.888162 6.924111 4.571239 5.867458 4.563576 11.512311 12.148594 2.402855 1.394048 2.799411 0.000000 6.206809 2.729303 8.679302 9.120204 3.675226 9.745324 10.246509 11.929995 8.133751 9.741423 8.350403 9.692268 6.726611 11.077002 5.661926 6.694814 4.409140 5.695206 4.435737 10.842017 11.537361 2.403226 2.799729 1.391957 2.431844 0.000000 6.626774 1.766336 9.128348 9.755864 4.142139 10.518429 10.945681 12.707425 8.756470 10.105211 9.139241 10.152013 7.335437 11.463902 6.191786 7.345362 4.902565 6.319708 4.989770 11.652846 12.251259 2.749686 2.399174 2.398700 1.390895 1.392457 0.000000 4.444826 11.334898 2.061158 3.200732 7.048777 4.657121 4.907647 5.745092 3.092794 1.092397 4.400610 2.177799 3.709702 2.162286 4.271400 4.445048 5.325021 5.463085 5.838873 5.199920 5.532055 7.840446 8.115470 8.661418 9.171377 9.655095 9.870257 0.000000 2.779198 9.918266 2.754963 3.328360 6.297655 2.061100 2.548008 4.215008 2.171694 4.091721 1.086770 4.385143 2.738815 4.676563 2.977245 3.876916 4.197789 4.879804 5.005410 3.325934 3.784478 6.832900 7.723441 6.858025 8.556124 7.777143 8.562237 4.809051 0.000000 4.156663 10.649139 3.355497 2.598023 6.255195 2.078125 3.268181 3.967686 2.147158 4.311359 1.090256 3.986584 2.745960 4.937900 3.597256 3.302917 4.654781 4.420503 4.989341 2.735449 4.131355 7.065177 8.114357 7.130411 9.112593 8.242149 9.150187 5.189875 1.772653 0.000000 6.071169 12.824837 3.235731 2.052284 7.639213 4.278323 5.081724 4.824048 3.193712 2.206399 4.258574 1.089297 4.116579 2.665155 5.336931 4.232040 6.375941 5.464969 6.420821 4.107837 5.316360 8.755770 9.343408 9.498215 10.581990 10.715654 11.192877 2.843094 5.176190 4.583140 0.000000 5.110684 11.244072 2.877165 2.085777 6.033322 4.759505 5.591864 5.951064 2.743428 2.189094 4.191964 1.094598 3.002673 3.452432 4.098302 2.965469 4.924699 4.012428 4.879648 5.025609 6.197799 7.142404 7.642156 8.004835 8.901926 9.212593 9.595834 2.364708 4.913045 4.508351 1.788738 0.000000 6.287601 13.674980 3.376841 3.845072 9.237667 4.639306 4.711757 4.693039 4.264211 2.151060 5.102987 2.899188 5.453005 1.094303 6.278756 6.121729 7.492887 7.354429 7.961118 4.624672 4.711989 10.117963 10.510072 10.841285 11.583074 11.881046 12.208873 2.471980 5.734886 5.860709 2.676232 3.662818 0.000000 5.645061 13.314327 2.741346 2.986988 8.894024 2.973835 3.111644 2.969359 3.325706 2.162932 3.714866 2.754524 4.783193 1.092497 5.687920 5.564752 7.018964 6.911503 7.541835 2.884142 3.056702 9.762242 10.355269 10.286528 11.407408 11.340530 11.847604 3.071038 4.410401 4.450861 2.680349 3.806458 1.776380 0.000000 5.168967 12.846852 2.651628 4.010224 8.979499 3.884421 3.541978 4.231243 3.843569 2.156387 4.402176 3.494112 5.076281 1.092466 5.611552 6.090353 6.914879 7.308628 7.662459 4.269141 3.752210 9.670863 10.064971 10.249418 10.998672 11.163653 11.498916 2.525724 4.749568 5.365513 3.735186 4.301434 1.774072 1.775863 0.000000 4.911906 10.073130 3.836328 2.338150 4.486513 4.674350 5.845263 6.283010 2.694923 4.093387 3.602579 2.995271 2.139820 5.338442 3.363984 1.082124 3.856802 2.134595 3.377024 5.024011 6.641406 5.728807 6.625221 6.335937 7.915277 7.671146 8.352529 4.544210 4.265792 3.298064 3.641995 2.642445 5.869721 5.297500 6.096151 0.000000 2.778984 5.580428 5.054804 5.845190 2.712204 6.603653 7.045563 8.768565 4.744127 6.094738 5.259154 6.248970 3.418908 7.417630 2.149476 3.855754 1.081125 3.401730 2.157425 7.749092 8.328419 2.537953 3.069404 2.938730 3.822516 3.714064 4.077719 5.981661 4.764350 5.472851 7.321638 5.865462 8.212308 7.772759 7.483181 4.937859 0.000000 5.620436 8.444138 5.684611 4.740876 2.555220 6.810764 7.891757 8.624573 4.692542 6.083365 5.507892 5.177040 3.425249 7.498532 3.854619 2.156680 3.393790 1.083208 2.145805 7.342662 8.853914 3.937436 4.861549 4.678974 6.197678 6.053410 6.679969 6.216228 5.818028 5.130876 5.889968 4.481498 8.007852 7.621114 8.140458 2.475649 4.292370 0.000000 6.248423 13.275506 4.174517 2.879553 8.548493 2.131776 3.236217 2.154124 3.457249 4.394803 2.846227 3.927491 4.711675 4.293752 5.844979 5.086010 7.030469 6.396393 7.258457 1.078224 3.159625 9.516736 10.490005 9.727932 11.579810 10.888356 11.742499 5.479678 3.807239 2.700849 3.863374 4.828715 4.951872 3.358789 4.928003 4.567215 7.915872 6.914514 0.000000 6.483447 14.200856 4.887803 5.539690 10.739893 3.135688 2.101166 2.155259 5.262386 5.286656 4.479475 6.026014 6.674186 4.360956 7.189575 7.736314 8.559011 9.022476 9.383148 3.144100 1.079421 11.336254 12.068846 11.452388 12.878955 12.296798 12.969720 6.129644 4.635386 5.165324 6.135628 7.060094 5.118403 3.651655 4.031904 7.670699 9.078843 9.863398 4.173330 0.000000 5.961426 4.888623 7.556518 8.000388 2.614856 9.559682 10.138068 11.635284 7.298312 8.127486 8.202840 8.012777 5.842882 9.602239 5.022791 5.588566 3.771987 4.514086 3.437623 10.540779 11.350126 2.143569 1.083193 3.399871 2.159866 3.882768 3.389583 7.698192 7.955011 8.302463 8.973626 7.218342 10.123502 10.140745 9.809026 6.483941 3.443080 4.754218 10.514072 12.138863 0.000000 5.498035 4.886519 7.525736 7.545544 2.632780 8.246016 8.947753 10.384130 6.703141 8.580056 6.821708 8.300681 5.310365 9.905031 4.551051 5.080227 3.424233 4.113541 3.136160 9.213059 10.174325 2.146745 3.400285 1.083521 3.882796 2.157407 3.389196 8.685921 6.402903 6.514608 9.256500 7.882404 10.722971 10.016682 10.141050 5.951658 3.235874 4.419101 9.128852 11.033887 4.283295 0.000000 7.084054 2.868322 9.295775 10.057347 4.547055 11.181190 11.575706 13.323935 9.145486 10.044152 9.837604 10.151050 7.732838 11.438718 6.631158 7.715334 5.371615 6.686604 5.411844 12.298679 12.857715 3.388369 2.154960 3.882077 1.082690 3.410948 2.154236 9.590177 9.359874 9.988882 11.169277 9.457685 12.040463 11.995250 11.466335 8.698231 4.600343 7.005413 12.396752 13.550605 2.497533 4.965481 0.000000 6.691255 2.868108 9.265114 9.692935 4.555581 10.070361 10.538201 12.235911 8.670582 10.410015 8.708712 10.375936 7.332126 11.689557 6.274704 7.349817 5.127828 6.418595 5.221382 11.171076 11.822044 3.389082 3.882372 2.153128 3.410643 1.082668 2.155568 10.397944 8.070497 8.548931 11.393974 9.971465 12.545392 11.884459 11.747036 8.303397 4.442073 6.779070 11.235444 12.559785 4.965432 2.494398 4.301813 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4312613 0.0641622 0.0612498 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= 712 RedAO= T EigKep= 1.10D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.48D-07 NBFU= 709 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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97431659572 -2044.97431659602 -0.000000000296 -2044.97431659595 0.000000000064 -2044.97431660 3 2.038187152088e+03 -1.019131236946e+04 3.416596247812e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7848 259.12 0.0437 0.000 103 106 -0.10082 103 107 0.11615 103 109 -0.14004 105 106 0.63878 105 108 0.11894 -2044.79847801 2 Singlet-A 5.0170 247.13 0.0467 0.000 101 107 0.19596 103 106 -0.14026 103 109 -0.11816 104 106 -0.39615 105 107 0.42327 105 108 0.19506 105 109 0.13134 3 Singlet-A 5.1125 242.51 0.0784 0.000 101 107 -0.15236 104 106 0.28045 105 107 0.52825 105 108 -0.28877 4 Singlet-A 5.1809 239.31 0.0470 0.000 103 107 0.10403 103 109 -0.11859 104 106 0.37337 104 108 -0.11259 105 106 -0.21032 105 108 0.49648 5 Singlet-A 5.4070 229.30 0.1623 0.000 103 106 0.29669 104 107 -0.27473 105 109 0.55446 6 Singlet-A 5.5294 224.23 0.0021 0.000 101 107 0.14883 103 106 0.10705 103 107 -0.15132 104 106 0.20921 104 107 0.20973 104 108 0.52814 104 109 0.16170 105 106 0.10566 105 108 0.11717 7 Singlet-A 5.5848 222.00 0.3174 0.000 102 106 -0.11157 103 106 0.51430 103 107 0.13568 104 106 -0.16055 104 107 0.24822 104 109 -0.17926 105 108 0.11719 105 109 -0.11580 8 Singlet-A 5.6271 220.33 0.0262 0.000 100 106 0.20144 102 106 0.58642 102 108 0.14793 102 109 0.16609 104 107 0.13665 104 109 -0.11956 9 Singlet-A 5.6715 218.61 0.0101 0.000 101 106 0.22214 103 106 -0.15465 103 108 0.17624 104 107 0.44417 104 108 -0.21638 105 109 0.28629 105 110 0.16731 10 Singlet-A 5.7287 216.43 0.2145 0.000 101 106 0.12076 103 106 0.15511 103 107 -0.12093 103 108 -0.11140 104 108 -0.25012 104 109 0.55601 105 110 -0.16766 PT63937.500S Wed Jul 21 04:09:40 2021 GINC-CIBELES2-315 PAULAPLA 21-Jul-2021 0 Electronic spectrum difenoconazole_RS CONF98 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9743166 RMSD=5.932e-10 PG=C01 [X(C19H17Cl2N3O3)] 0 0.0869982441 -1.6069939065 -1.0980488728 0 -7.6056346932 0.109191411 -1.3016413157 0 2.9458325899 -0.5782739776 -0.9224561894 0 3.5484528382 0.7132890132 0.8354065217 0 -2.5152796239 2.4881717726 0.525216207 0 3.8122475888 -2.0897328384 1.3560068549 0 4.0230372426 -3.1937430237 0.5902448851 0 5.8968740841 -2.6503923328 1.7271627791 0 2.5498216879 -0.181170579 0.3812807664 0 3.9964345189 0.3000360244 -1.4066466953 0 2.5445184958 -1.3831730712 1.342886554 0 4.0507991938 1.3875246291 -0.3303757119 0 1.1652165178 0.4874629004 0.370136369 0 5.2867852472 -0.4818003861 -1.5745844094 0 0.034016913 -0.0579376788 -0.2458417587 0 0.9878838968 1.703403624 1.0442506635 0 -1.2086219814 0.572192413 -0.2185595629 0 -0.2351600152 2.3541673768 1.0921497347 0 -1.3358632816 1.7833479972 0.4554514039 0 4.9411180727 -1.7801219091 2.0197057932 0 5.2829653877 -3.4927824753 0.8499478402 0 -3.6923268849 1.8899130518 0.0802059422 0 -4.2095056559 2.262768625 -1.1536170839 0 -4.3547487595 0.9824813667 0.9007087689 0 -5.4187775075 1.7174090326 -1.5821179489 0 -5.5603131013 0.4308187789 0.4766477947 0 -6.0754155636 0.8065847986 -0.7612563456 0 3.6634795393 0.7091482284 -2.3632548788 0 1.7729202579 -2.0931776366 1.0572316847 0 2.3351640897 -1.0159205069 2.3478514213 0 5.0599971143 1.7318384743 -0.1078113954 0 3.4109731051 2.2401779773 -0.5788685404 0 6.0497910746 0.1560366103 -2.0311866194 0 5.6572385718 -0.8326924382 -0.6085678825 0 5.1252354531 -1.3458364702 -2.223295613 0 1.8404590601 2.1442063409 1.5440519018 0 -2.0561934469 0.1199561909 -0.7144786886 0 -0.3505135016 3.2944667645 1.617382642 0 5.0135192116 -0.935778851 2.6863465713 0 5.7724282766 -4.3413722402 0.3966581011 0 -3.670689868 2.9719513667 -1.7700950982 0 -3.9273997839 0.7106384927 1.8585663952 0 -5.8379946557 1.9984340356 -2.5399802632 0 -6.0901721587 -0.2758663712 1.1027598923 Gaussian 16 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CON #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 difenoconazole_RS CONF98 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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 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 1384 A 1222 A 1222 1787 1384 105 105 2691.6111650529 44 44 44 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 -0.0525787306 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.884373 0.000000 3.043359 10.580636 0.000000 4.593869 11.373020 2.263044 0.000000 5.116368 5.908356 6.428265 6.325763 0.000000 4.486971 11.927548 2.868201 2.863135 7.853981 0.000000 4.567331 12.235793 3.207696 3.943378 8.662446 1.360023 0.000000 6.544093 14.110517 4.474684 4.198174 9.930450 2.190380 2.258114 0.000000 3.207318 10.298050 1.419241 1.415469 5.727247 2.487251 3.360003 4.371637 0.000000 4.360698 11.604114 1.452458 2.323417 7.135997 3.657482 4.024273 4.705046 2.349667 0.000000 3.470975 10.594635 2.437354 2.379196 6.423196 1.451391 2.455738 3.604414 1.539326 3.535702 0.000000 5.026747 11.766475 2.331496 1.437357 6.712440 3.871965 4.672936 4.893489 2.284774 1.530995 3.570078 0.000000 2.775765 8.936765 2.444828 2.438706 4.192009 3.823696 4.665497 5.837486 1.537637 3.347818 2.519523 3.102808 0.000000 5.341435 12.908844 2.432003 3.202826 8.608258 3.653502 3.692990 3.997066 3.377389 1.518050 4.104161 2.563219 4.659264 0.000000 1.768796 7.714073 3.034341 3.757013 3.684578 4.579207 5.142431 6.707210 2.595716 4.144438 3.253141 4.269783 1.398751 5.434776 0.000000 4.044722 9.049491 3.592708 2.753263 3.627315 4.739420 5.779301 6.596976 2.535902 4.126465 3.469762 3.372066 1.401567 5.487619 2.382546 0.000000 2.683465 6.504553 4.367898 4.874476 2.435474 5.896968 6.496668 8.041080 3.879853 5.345861 4.510835 5.323418 2.447213 6.718632 1.393542 2.774701 0.000000 4.537792 8.068088 4.772480 4.132085 2.353363 6.016592 7.011666 7.940447 3.832675 5.326334 4.664461 4.618162 2.442733 6.756187 2.771449 1.386227 2.416821 0.000000 3.991531 6.723110 5.080237 5.014572 1.375742 6.504983 7.314877 8.578333 4.354697 5.839608 5.086429 5.458052 2.818155 7.287758 2.399733 2.398516 1.391898 1.393832 0.000000 5.771728 13.115710 3.752588 3.091792 8.720648 1.345624 2.210103 1.325301 3.310495 4.118176 2.521774 4.043456 4.703239 3.837193 5.672589 5.358593 6.954316 6.689287 7.385506 0.000000 5.860799 13.554319 4.134969 4.549701 9.833102 2.094673 1.320715 1.362355 4.319317 4.597048 3.491781 5.169990 5.747036 3.865797 6.367918 6.744318 7.733462 8.043332 8.473610 2.101999 0.000000 5.282039 4.516021 7.152792 7.374528 1.393337 8.589755 9.253677 10.736834 6.583650 7.990963 7.155815 7.770262 5.064253 9.433335 4.217353 4.782106 2.827444 3.632019 2.388532 9.579519 10.493893 0.000000 5.782568 4.024115 7.702196 8.157391 2.395765 9.465253 10.029424 11.600731 7.349643 8.441196 8.071076 8.347240 5.861840 9.893908 4.921099 5.670659 3.568989 4.565878 3.328178 10.495183 11.280410 1.388818 0.000000 5.516297 4.022591 7.684945 7.908054 2.406604 8.737598 9.366138 10.907638 7.021181 8.690908 7.306965 8.504873 5.567456 10.061331 4.653849 5.392964 3.364404 4.346169 3.154887 9.762032 10.626199 1.391208 2.424971 0.000000 6.449771 2.728988 8.698966 9.341515 3.669500 10.408589 10.862156 12.572708 8.423664 9.522917 9.032350 9.557644 6.976607 10.929119 5.888162 6.924111 4.571239 5.867458 4.563576 11.512311 12.148594 2.402855 1.394048 2.799411 0.000000 6.206809 2.729303 8.679302 9.120204 3.675226 9.745324 10.246509 11.929995 8.133751 9.741423 8.350403 9.692268 6.726611 11.077002 5.661926 6.694814 4.409140 5.695206 4.435737 10.842017 11.537361 2.403226 2.799729 1.391957 2.431844 0.000000 6.626774 1.766336 9.128348 9.755864 4.142139 10.518429 10.945681 12.707425 8.756470 10.105211 9.139241 10.152013 7.335437 11.463902 6.191786 7.345362 4.902565 6.319708 4.989770 11.652846 12.251259 2.749686 2.399174 2.398700 1.390895 1.392457 0.000000 4.444826 11.334898 2.061158 3.200732 7.048777 4.657121 4.907647 5.745092 3.092794 1.092397 4.400610 2.177799 3.709702 2.162286 4.271400 4.445048 5.325021 5.463085 5.838873 5.199920 5.532055 7.840446 8.115470 8.661418 9.171377 9.655095 9.870257 0.000000 2.779198 9.918266 2.754963 3.328360 6.297655 2.061100 2.548008 4.215008 2.171694 4.091721 1.086770 4.385143 2.738815 4.676563 2.977245 3.876916 4.197789 4.879804 5.005410 3.325934 3.784478 6.832900 7.723441 6.858025 8.556124 7.777143 8.562237 4.809051 0.000000 4.156663 10.649139 3.355497 2.598023 6.255195 2.078125 3.268181 3.967686 2.147158 4.311359 1.090256 3.986584 2.745960 4.937900 3.597256 3.302917 4.654781 4.420503 4.989341 2.735449 4.131355 7.065177 8.114357 7.130411 9.112593 8.242149 9.150187 5.189875 1.772653 0.000000 6.071169 12.824837 3.235731 2.052284 7.639213 4.278323 5.081724 4.824048 3.193712 2.206399 4.258574 1.089297 4.116579 2.665155 5.336931 4.232040 6.375941 5.464969 6.420821 4.107837 5.316360 8.755770 9.343408 9.498215 10.581990 10.715654 11.192877 2.843094 5.176190 4.583140 0.000000 5.110684 11.244072 2.877165 2.085777 6.033322 4.759505 5.591864 5.951064 2.743428 2.189094 4.191964 1.094598 3.002673 3.452432 4.098302 2.965469 4.924699 4.012428 4.879648 5.025609 6.197799 7.142404 7.642156 8.004835 8.901926 9.212593 9.595834 2.364708 4.913045 4.508351 1.788738 0.000000 6.287601 13.674980 3.376841 3.845072 9.237667 4.639306 4.711757 4.693039 4.264211 2.151060 5.102987 2.899188 5.453005 1.094303 6.278756 6.121729 7.492887 7.354429 7.961118 4.624672 4.711989 10.117963 10.510072 10.841285 11.583074 11.881046 12.208873 2.471980 5.734886 5.860709 2.676232 3.662818 0.000000 5.645061 13.314327 2.741346 2.986988 8.894024 2.973835 3.111644 2.969359 3.325706 2.162932 3.714866 2.754524 4.783193 1.092497 5.687920 5.564752 7.018964 6.911503 7.541835 2.884142 3.056702 9.762242 10.355269 10.286528 11.407408 11.340530 11.847604 3.071038 4.410401 4.450861 2.680349 3.806458 1.776380 0.000000 5.168967 12.846852 2.651628 4.010224 8.979499 3.884421 3.541978 4.231243 3.843569 2.156387 4.402176 3.494112 5.076281 1.092466 5.611552 6.090353 6.914879 7.308628 7.662459 4.269141 3.752210 9.670863 10.064971 10.249418 10.998672 11.163653 11.498916 2.525724 4.749568 5.365513 3.735186 4.301434 1.774072 1.775863 0.000000 4.911906 10.073130 3.836328 2.338150 4.486513 4.674350 5.845263 6.283010 2.694923 4.093387 3.602579 2.995271 2.139820 5.338442 3.363984 1.082124 3.856802 2.134595 3.377024 5.024011 6.641406 5.728807 6.625221 6.335937 7.915277 7.671146 8.352529 4.544210 4.265792 3.298064 3.641995 2.642445 5.869721 5.297500 6.096151 0.000000 2.778984 5.580428 5.054804 5.845190 2.712204 6.603653 7.045563 8.768565 4.744127 6.094738 5.259154 6.248970 3.418908 7.417630 2.149476 3.855754 1.081125 3.401730 2.157425 7.749092 8.328419 2.537953 3.069404 2.938730 3.822516 3.714064 4.077719 5.981661 4.764350 5.472851 7.321638 5.865462 8.212308 7.772759 7.483181 4.937859 0.000000 5.620436 8.444138 5.684611 4.740876 2.555220 6.810764 7.891757 8.624573 4.692542 6.083365 5.507892 5.177040 3.425249 7.498532 3.854619 2.156680 3.393790 1.083208 2.145805 7.342662 8.853914 3.937436 4.861549 4.678974 6.197678 6.053410 6.679969 6.216228 5.818028 5.130876 5.889968 4.481498 8.007852 7.621114 8.140458 2.475649 4.292370 0.000000 6.248423 13.275506 4.174517 2.879553 8.548493 2.131776 3.236217 2.154124 3.457249 4.394803 2.846227 3.927491 4.711675 4.293752 5.844979 5.086010 7.030469 6.396393 7.258457 1.078224 3.159625 9.516736 10.490005 9.727932 11.579810 10.888356 11.742499 5.479678 3.807239 2.700849 3.863374 4.828715 4.951872 3.358789 4.928003 4.567215 7.915872 6.914514 0.000000 6.483447 14.200856 4.887803 5.539690 10.739893 3.135688 2.101166 2.155259 5.262386 5.286656 4.479475 6.026014 6.674186 4.360956 7.189575 7.736314 8.559011 9.022476 9.383148 3.144100 1.079421 11.336254 12.068846 11.452388 12.878955 12.296798 12.969720 6.129644 4.635386 5.165324 6.135628 7.060094 5.118403 3.651655 4.031904 7.670699 9.078843 9.863398 4.173330 0.000000 5.961426 4.888623 7.556518 8.000388 2.614856 9.559682 10.138068 11.635284 7.298312 8.127486 8.202840 8.012777 5.842882 9.602239 5.022791 5.588566 3.771987 4.514086 3.437623 10.540779 11.350126 2.143569 1.083193 3.399871 2.159866 3.882768 3.389583 7.698192 7.955011 8.302463 8.973626 7.218342 10.123502 10.140745 9.809026 6.483941 3.443080 4.754218 10.514072 12.138863 0.000000 5.498035 4.886519 7.525736 7.545544 2.632780 8.246016 8.947753 10.384130 6.703141 8.580056 6.821708 8.300681 5.310365 9.905031 4.551051 5.080227 3.424233 4.113541 3.136160 9.213059 10.174325 2.146745 3.400285 1.083521 3.882796 2.157407 3.389196 8.685921 6.402903 6.514608 9.256500 7.882404 10.722971 10.016682 10.141050 5.951658 3.235874 4.419101 9.128852 11.033887 4.283295 0.000000 7.084054 2.868322 9.295775 10.057347 4.547055 11.181190 11.575706 13.323935 9.145486 10.044152 9.837604 10.151050 7.732838 11.438718 6.631158 7.715334 5.371615 6.686604 5.411844 12.298679 12.857715 3.388369 2.154960 3.882077 1.082690 3.410948 2.154236 9.590177 9.359874 9.988882 11.169277 9.457685 12.040463 11.995250 11.466335 8.698231 4.600343 7.005413 12.396752 13.550605 2.497533 4.965481 0.000000 6.691255 2.868108 9.265114 9.692935 4.555581 10.070361 10.538201 12.235911 8.670582 10.410015 8.708712 10.375936 7.332126 11.689557 6.274704 7.349817 5.127828 6.418595 5.221382 11.171076 11.822044 3.389082 3.882372 2.153128 3.410643 1.082668 2.155568 10.397944 8.070497 8.548931 11.393974 9.971465 12.545392 11.884459 11.747036 8.303397 4.442073 6.779070 11.235444 12.559785 4.965432 2.494398 4.301813 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4312613 0.0641622 0.0612498 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= 1222 RedAO= T EigKep= 1.09D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.36D-07 NBFU= 1217 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= 1325 1325 1325 1325 1325 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97916329696 -2045.06246064222 -0.083297345257 -2045.06237936856 0.000081273653 -2045.06300313470 -0.000623766139 -2045.06305507097 -0.000051936264 -2045.06306199247 -0.000006921508 -2045.06306259220 -0.000000599724 -2045.06306263051 -0.000000038315 -2045.06306263705 -0.000000006536 -2045.06306263741 -0.000000000357 -2045.06306263760 -0.000000000197 -2045.06306263782 -0.000000000217 -2045.06306264 12 2.037770464343e+03 -1.019144967694e+04 3.417061496998e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 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. PT57272S Wed Jul 21 05:09:24 2021 GINC-CIBELES2-315 PAULAPLA 21-Jul-2021 0 Single Point difenoconazole_RS CONF98 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0630626 RMSD=4.894e-09 Dipole=-0.4400616,2.3994236,0.2615454 Quadrupole=-13.6385048,1.5858757,12.0526291,15.9335965,-9.1405982,-2.4650621 PG=C01 [X(C19H17Cl2N3O3)] 0 0.0869982441 -1.6069939065 -1.0980488728 0 -7.6056346932 0.109191411 -1.3016413157 0 2.9458325899 -0.5782739776 -0.9224561894 0 3.5484528382 0.7132890132 0.8354065217 0 -2.5152796239 2.4881717726 0.525216207 0 3.8122475888 -2.0897328384 1.3560068549 0 4.0230372426 -3.1937430237 0.5902448851 0 5.8968740841 -2.6503923328 1.7271627791 0 2.5498216879 -0.181170579 0.3812807664 0 3.9964345189 0.3000360244 -1.4066466953 0 2.5445184958 -1.3831730712 1.342886554 0 4.0507991938 1.3875246291 -0.3303757119 0 1.1652165178 0.4874629004 0.370136369 0 5.2867852472 -0.4818003861 -1.5745844094 0 0.034016913 -0.0579376788 -0.2458417587 0 0.9878838968 1.703403624 1.0442506635 0 -1.2086219814 0.572192413 -0.2185595629 0 -0.2351600152 2.3541673768 1.0921497347 0 -1.3358632816 1.7833479972 0.4554514039 0 4.9411180727 -1.7801219091 2.0197057932 0 5.2829653877 -3.4927824753 0.8499478402 0 -3.6923268849 1.8899130518 0.0802059422 0 -4.2095056559 2.262768625 -1.1536170839 0 -4.3547487595 0.9824813667 0.9007087689 0 -5.4187775075 1.7174090326 -1.5821179489 0 -5.5603131013 0.4308187789 0.4766477947 0 -6.0754155636 0.8065847986 -0.7612563456 0 3.6634795393 0.7091482284 -2.3632548788 0 1.7729202579 -2.0931776366 1.0572316847 0 2.3351640897 -1.0159205069 2.3478514213 0 5.0599971143 1.7318384743 -0.1078113954 0 3.4109731051 2.2401779773 -0.5788685404 0 6.0497910746 0.1560366103 -2.0311866194 0 5.6572385718 -0.8326924382 -0.6085678825 0 5.1252354531 -1.3458364702 -2.223295613 0 1.8404590601 2.1442063409 1.5440519018 0 -2.0561934469 0.1199561909 -0.7144786886 0 -0.3505135016 3.2944667645 1.617382642 0 5.0135192116 -0.935778851 2.6863465713 0 5.7724282766 -4.3413722402 0.3966581011 0 -3.670689868 2.9719513667 -1.7700950982 0 -3.9273997839 0.7106384927 1.8585663952 0 -5.8379946557 1.9984340356 -2.5399802632 0 -6.0901721587 -0.2758663712 1.1027598923