Gaussian 16 GINC-CIBELES2-327 PAULAPLA Optimization difenoconazole_RS CONF27 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-2557154/Gau-7345.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2557154/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CONF27 #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 CONF27 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 1.734 1.7324 1.4016 1.4306 1.3925 1.4159 1.36 1.3663 1.3346 1.4399 1.3357 1.3073 1.3112 1.3479 1.5347 1.5279 1.5271 1.5128 1.0932 1.087 1.0901 1.0899 1.0956 1.393 1.3921 1.0909 1.0917 1.0908 1.3864 1.3825 1.0804 1.3878 1.0821 1.3856 1.0823 1.0784 1.079 1.3867 1.3889 1.3857 1.0822 1.3859 1.0825 1.3855 1.0814 1.3863 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 109.5585 105.7523 121.6214 121.0251 109.8661 128.8195 102.6511 102.5681 106.1358 108.3775 109.6934 107.9653 112.5857 111.8421 102.4736 109.9641 108.8984 114.1095 111.0768 109.994 111.3021 107.6939 109.4371 111.1872 109.0885 108.0602 102.9527 108.7522 111.1813 113.571 111.8185 108.4712 123.3484 119.9116 116.6552 110.0578 111.7101 111.118 107.9994 107.4772 108.3285 121.4384 116.1662 122.3891 122.3501 119.4349 118.2149 119.0619 119.7096 121.2228 119.3542 120.4151 120.2268 122.9554 116.7878 120.1836 110.0171 123.129 126.8517 114.8948 121.7799 123.3252 117.0248 122.3367 120.5265 119.9112 120.0795 120.0064 119.5817 121.2037 119.2112 119.4393 119.7567 120.8029 119.6913 119.6051 120.7003 119.5744 119.5799 120.8451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -17.3574 -133.1083 104.5269 -4.8176 116.8817 -122.5296 34.0398 150.0695 -85.9794 -36.159 -156.9169 83.7172 31.8244 -151.288 -138.2975 45.5333 174.8576 0.5147 -95.574 26.5381 143.7739 77.5922 -160.2958 -43.0599 -0.5165 179.9827 -174.2922 6.2069 -0.3624 179.4925 0.2696 179.7472 0.0668 -179.7855 -72.9383 166.9948 47.9185 172.5057 52.4389 -66.6375 48.1074 -71.9595 168.9642 -170.4343 13.029 -52.492 130.9713 69.2859 -107.2508 24.6314 142.0342 -94.804 -94.1913 23.2115 146.3733 140.7837 -101.8135 21.3484 175.4086 -64.628 56.4777 -70.1145 49.8489 170.9547 55.4831 175.4465 -63.4478 2.4791 -176.5687 179.1203 0.0724 177.3547 -2.7624 0.5916 -179.5256 -179.4624 -0.3208 -0.3675 178.7741 -0.9439 179.768 179.1719 -0.1161 176.7996 0.0138 -2.3286 -179.1143 -176.3582 0.6206 2.9312 179.91 -175.9145 3.4664 0.328 179.7089 176.3433 -2.9765 0.3052 -179.0145 -0.7331 179.639 179.8856 0.2576 -0.5248 -179.8597 178.8086 -0.5263 -179.7603 0.5149 -0.1364 -179.8612 -179.6082 0.1166 -0.2808 179.444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2759.6201101153 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= 1.17D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 8.04D-07 NBFU= 709 Berny optimization. local minimum Step number 83 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00095 0.00242 0.00269 0.00581 0.00842 0.01104 0.01325 0.01499 0.01745 0.01938 0.02105 0.02214 0.02248 0.02266 0.02269 0.02288 0.02294 0.02307 0.02313 0.02344 0.02363 0.02464 0.02474 0.02601 0.02658 0.02774 0.03082 0.03379 0.04036 0.04617 0.04946 0.05027 0.05229 0.05529 0.05732 0.05788 0.05811 0.06343 0.07174 0.07660 0.09103 0.09363 0.11120 0.11269 0.11913 0.12599 0.14327 0.14716 0.14926 0.15602 0.15685 0.15821 0.15865 0.15901 0.15993 0.16041 0.16047 0.16136 0.16160 0.16907 0.19481 0.19738 0.19962 0.21483 0.21619 0.22611 0.22861 0.23349 0.23634 0.23975 0.24217 0.24615 0.24723 0.25067 0.25807 0.27142 0.27585 0.27942 0.29574 0.31179 0.31437 0.32435 0.32570 0.34170 0.34425 0.34600 0.34707 0.34736 0.34812 0.34857 0.35225 0.35499 0.35696 0.35722 0.35805 0.35833 0.35887 0.35938 0.36163 0.36218 0.36775 0.37121 0.38484 0.39773 0.40388 0.40920 0.41979 0.43316 0.44018 0.44442 0.45878 0.46580 0.47586 0.48021 0.48411 0.48707 0.48898 0.49936 0.51334 0.53266 0.55021 0.56575 0.57871 0.60671 0.63528 -1.57748559e-10 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 3.34306 3.33944 2.67995 2.74759 2.67218 2.71631 2.60527 2.62483 2.57151 2.74498 2.54327 2.49588 2.50407 2.57424 2.90483 2.90405 2.91462 2.86417 2.06642 2.05389 2.05848 2.05887 2.06791 2.64556 2.64468 2.06728 2.06696 2.06573 2.62823 2.62290 2.04401 2.63162 2.04333 2.62854 2.04679 2.03797 2.03985 2.63323 2.62675 2.62977 2.04723 2.63337 2.04711 2.63121 2.04590 2.62798 2.04598 1.89385 1.83877 2.09410 2.12055 1.91210 2.24705 1.79316 1.79697 1.83338 1.88223 1.93120 1.87240 1.96763 1.96976 1.79916 1.89805 1.89016 2.00283 1.93096 1.93478 1.95182 1.88622 1.90480 1.92752 1.88264 1.91061 1.81388 1.88030 1.92079 1.97843 1.95079 1.91561 2.16395 2.08027 2.03765 1.91870 1.92729 1.92879 1.89887 1.88992 1.89955 2.12927 2.01972 2.13415 2.13511 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-0.00010 -0.00009 -0.00011 -0.00013 -0.00012 -0.00013 -0.00010 -0.00009 -0.00010 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 3.34306 3.33944 2.67997 2.74760 2.67217 2.71631 2.60527 2.62484 2.57151 2.74498 2.54327 2.49588 2.50407 2.57424 2.90483 2.90405 2.91458 2.86418 2.06642 2.05389 2.05848 2.05886 2.06791 2.64556 2.64468 2.06729 2.06696 2.06573 2.62823 2.62290 2.04401 2.63162 2.04333 2.62855 2.04679 2.03797 2.03985 2.63322 2.62676 2.62977 2.04723 2.63337 2.04711 2.63121 2.04590 2.62799 2.04598 1.89390 1.83874 2.09409 2.12055 1.91210 2.24705 1.79316 1.79697 1.83341 1.88223 1.93118 1.87240 1.96762 1.96976 1.79915 1.89806 1.89015 2.00280 1.93099 1.93479 1.95181 1.88622 1.90480 1.92753 1.88263 1.91060 1.81384 1.88031 1.92079 1.97844 1.95080 1.91562 2.16394 2.08028 2.03765 1.91871 1.92729 1.92878 1.89886 1.88992 1.89955 2.12927 2.01972 2.13415 2.13511 2.06575 2.08219 2.07689 2.09908 2.10720 2.07921 2.11575 2.08819 2.13813 2.04085 2.10323 1.92230 2.14192 2.21896 2.00020 2.12714 2.15583 2.11566 2.05121 2.11446 2.08454 2.09775 2.10089 2.08745 2.08736 2.10838 2.08026 2.09871 2.10419 2.07787 2.09970 2.10560 2.07974 2.08171 2.12173 -0.50120 -2.49410 1.62701 0.13965 2.27240 -1.90686 0.67400 2.67376 -1.43032 -0.57277 -2.67656 1.51854 -0.51026 2.67862 -0.94202 2.26432 3.06767 0.00829 -1.63297 0.49224 2.56865 1.40924 -2.74874 -0.67233 -0.00956 3.13248 -3.06125 0.08079 -0.00456 3.13155 0.00627 -3.13580 -0.00092 -3.13692 -1.18120 3.00072 0.91341 3.13516 1.03390 -1.05342 0.95735 -1.14391 3.05196 -2.95562 0.24298 -0.90827 2.29033 1.21665 -1.86794 0.26186 2.29819 -1.80896 -1.79886 0.23747 2.41351 2.27931 -1.96755 0.20849 3.09040 -1.09746 1.00523 -1.18880 0.90652 3.00921 1.01425 3.10957 -1.07093 0.03639 -3.09428 3.12225 -0.00842 3.08694 -0.03676 -0.00172 -3.12543 -3.11386 0.02077 0.01746 -3.13110 0.00251 -3.13138 3.12605 -0.00784 -3.10903 -0.01637 0.03956 3.13222 3.10202 0.00671 -0.04715 3.14072 -3.08451 0.06161 -0.01001 3.13611 3.07899 -0.06151 0.00210 -3.13841 0.00916 -3.14095 -3.13697 -0.00390 0.00647 -3.14098 -3.13622 -0.00049 3.14060 -0.00060 0.00755 -3.13364 3.13471 -0.00728 -0.00100 3.14020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.002042 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.230425e-10 Optimization completed on the basis of negligible forces. -- 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 1.7691 1.7672 1.4182 1.454 1.4141 1.4374 1.3786 1.389 1.3608 1.4526 1.3458 1.3208 1.3251 1.3622 1.5372 1.5368 1.5424 1.5157 1.0935 1.0869 1.0893 1.0895 1.0943 1.4 1.3995 1.094 1.0938 1.0931 1.3908 1.388 1.0816 1.3926 1.0813 1.391 1.0831 1.0784 1.0794 1.3934 1.39 1.3916 1.0833 1.3935 1.0833 1.3924 1.0826 1.3907 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 26 108.5097 105.3538 119.983 121.4984 109.5552 128.7466 102.7404 102.959 105.0451 107.844 110.6495 107.2806 112.737 112.8591 103.0845 108.7503 108.2982 114.7535 110.6357 110.8548 111.831 108.0727 109.1372 110.4386 107.8671 109.4696 103.9278 107.7331 110.053 113.3555 111.7722 109.7563 123.9851 119.1905 116.7489 109.9332 110.4256 110.5116 108.797 108.2844 108.8363 121.998 115.7213 122.2779 122.3328 118.3589 119.3005 118.9968 120.2684 120.7335 119.13 121.2237 119.6448 122.5061 116.9318 120.5063 110.1399 122.7231 127.137 114.6028 121.8761 123.5202 121.2186 117.5253 121.1497 119.4353 120.1921 120.3721 119.6019 119.5967 120.8013 119.1902 120.2471 120.5608 119.0532 120.3038 120.6421 119.1603 119.2734 121.5662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 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 -28.7417 -142.9257 93.1959 8.0363 130.2357 -109.2184 38.62 153.1975 -81.9492 -32.7981 -153.3368 87.0258 -29.2404 153.4688 -53.9672 129.7434 175.7638 0.4751 -93.5635 28.2009 147.1709 80.7412 -157.4943 -38.5244 -0.5476 179.478 -175.3958 4.6298 -0.2611 179.4242 0.359 -179.668 -0.0528 -179.7323 -67.6816 171.9253 52.3311 179.6291 59.2361 -60.3582 54.8496 -65.5435 174.8622 -169.3404 13.9274 -52.0369 131.231 69.7123 -107.0199 14.9709 131.6442 -103.6794 -103.1003 13.573 138.2495 130.5627 -112.764 11.9124 177.0728 -62.8744 57.6013 -68.1062 51.9466 172.4223 58.1178 178.1706 -61.3537 2.0858 -177.2882 178.8912 -0.4828 176.868 -2.1069 -0.0979 -179.0728 -178.411 1.1901 0.9998 -179.3991 0.1433 -179.4151 179.1089 -0.4496 -178.1335 -0.937 2.2673 179.4639 177.7321 0.3839 -2.7023 179.9494 -176.7283 3.5309 -0.5735 179.6857 176.4118 -3.5252 0.1197 -179.8173 0.5252 -179.9637 -179.7345 -0.2234 0.3712 -179.9645 -179.6926 -0.0283 179.9422 -0.0348 0.4327 -179.5443 179.6063 -0.4167 -0.0568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0531653986 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 8.289196 0.000000 4.517023 11.308573 0.000000 3.013934 10.540662 2.233514 0.000000 5.066715 5.853878 6.269142 6.421031 0.000000 4.098610 11.118103 2.961518 3.642087 6.022460 0.000000 3.924033 10.348364 4.044219 4.427079 5.415981 1.334574 0.000000 5.939886 11.802854 4.293307 5.611474 6.298911 2.168444 2.238152 0.000000 3.144437 10.412239 1.401650 1.392512 5.688684 2.456491 3.298640 4.277446 0.000000 5.073909 11.667814 1.430601 2.303521 6.987117 4.332958 5.401000 5.709060 2.313828 0.000000 3.381986 11.101749 2.382532 2.369149 6.378023 1.439899 2.415634 3.570353 1.534736 3.494652 0.000000 4.097179 10.813837 2.307055 1.415894 6.728062 4.657591 5.526982 6.386197 2.239278 1.527132 3.535575 0.000000 2.732498 9.024431 2.396371 2.430635 4.164326 2.857911 3.142507 4.290831 1.527931 3.255431 2.536707 3.027345 0.000000 6.160886 13.141418 2.411058 3.186393 8.454989 4.980847 6.212061 6.299008 3.362060 1.512839 4.093795 2.551127 4.591043 0.000000 1.733960 7.920092 3.711438 3.030777 3.657556 3.560098 3.387499 5.035249 2.571953 4.430953 3.227555 3.806317 1.392960 5.751995 0.000000 3.994315 9.003309 2.711970 3.569885 3.606679 3.382207 3.606867 4.121588 2.528581 3.576843 3.508031 3.771753 1.392066 4.960300 2.370236 0.000000 2.654964 6.694762 4.824684 4.366412 2.414264 4.512628 4.032048 5.563019 3.851829 5.536028 4.478312 4.965377 2.435433 6.941932 1.386385 2.761084 0.000000 4.490141 7.962021 4.089833 4.755435 2.338338 4.375980 4.227971 4.747898 3.818717 4.861202 4.687741 4.929165 2.430837 6.284892 2.757868 1.382549 2.404003 0.000000 3.956028 6.725217 4.967845 5.074636 1.359958 4.853346 4.407756 5.428158 4.333267 5.706846 5.079341 5.432546 2.806904 7.162845 2.391040 2.389438 1.387756 1.385585 0.000000 5.356143 11.943347 3.176100 4.522174 6.506676 1.335664 2.185540 1.311185 3.244036 4.573857 2.503702 5.282207 3.644266 5.060065 4.577672 3.716079 5.393262 4.678561 5.429524 0.000000 5.136830 10.816638 4.652760 5.490293 5.602587 2.062588 1.307277 1.347903 4.225362 6.074007 3.445078 6.444780 3.968096 6.842338 4.351509 4.004605 4.749602 4.439146 4.784918 2.074897 0.000000 5.366586 4.490607 7.293212 7.107474 1.366250 7.066242 6.391544 7.515532 6.577889 7.893861 7.283183 7.416138 5.063846 9.384717 4.268320 4.736209 2.902251 3.563932 2.380018 7.689948 6.701182 0.000000 6.294374 3.987306 8.469330 8.296973 2.347629 7.889469 7.037107 8.139919 7.710078 9.169194 8.245311 8.710607 6.206500 10.642267 5.343196 5.884081 3.958904 4.676115 3.513385 8.489370 7.222681 1.386721 0.000000 5.279072 3.989954 7.429470 6.957549 2.413608 7.607294 7.082293 8.353085 6.686708 7.798787 7.568390 7.123632 5.246345 9.298531 4.380458 5.086441 3.161104 4.091525 2.962922 8.334746 7.577800 1.388854 2.410069 0.000000 7.044011 2.700056 9.614471 9.231417 3.622410 9.091053 8.223362 9.458394 8.787335 10.223407 9.344995 9.626123 7.307058 11.706635 6.320114 7.095671 4.954798 5.927008 4.709450 9.772127 8.489052 2.399876 1.385658 2.783152 0.000000 6.143120 2.700747 8.708196 8.042146 3.663805 8.840976 8.255150 9.638144 7.898661 9.011041 8.746395 8.212742 6.505626 10.496150 5.522287 6.446632 4.336173 5.475886 4.310567 9.633284 8.787664 2.397914 2.777410 1.385885 2.410594 0.000000 6.965738 1.732419 9.710100 9.107375 4.121870 9.507632 8.760202 10.127409 8.859797 10.142891 9.558916 9.394803 7.424978 11.630557 6.385158 7.325454 5.098413 6.249800 5.018486 10.277994 9.186606 2.758190 2.393104 2.397009 1.385522 1.386265 0.000000 5.691683 11.555829 2.062722 3.183185 6.827541 4.994865 5.981995 6.091861 3.059974 1.093209 4.357992 2.174393 3.598188 2.148200 4.798241 3.538810 5.706810 4.672051 5.645888 5.082362 6.518607 7.754819 9.062452 7.634447 10.120619 8.862633 10.022280 0.000000 2.744534 10.752842 3.322424 2.588634 6.463433 2.050954 2.510720 4.189151 2.177840 4.272621 1.087041 3.956664 2.894612 4.886472 3.105565 4.076065 4.348867 5.098019 5.203386 3.314227 3.744107 7.212941 8.103040 7.452850 9.109025 8.527246 9.289409 5.168356 0.000000 4.260620 12.149659 2.537201 2.668223 7.418550 2.075153 3.234815 3.965189 2.153591 3.460210 1.090091 3.688521 3.462760 3.636280 4.252049 4.343081 5.538166 5.609117 6.108935 2.746949 4.105370 8.344337 9.326950 8.591992 10.428107 9.769319 10.617673 4.429618 1.762009 0.000000 4.681402 11.446015 3.211065 2.045669 7.703998 5.499216 6.408026 7.310762 3.162922 2.202520 4.249325 1.089878 4.057300 2.651481 4.694321 4.858710 5.865742 5.990304 6.425681 6.144984 7.381006 8.302174 9.602109 7.893788 10.442427 8.891451 10.113259 2.829640 4.554923 4.211592 0.000000 4.023192 9.948717 2.873331 2.079904 6.077419 5.142795 5.832344 6.760178 2.708366 2.185421 4.164276 1.095571 2.923391 3.434289 3.529246 3.505286 4.475639 4.445171 4.862103 5.787661 6.720040 6.672079 8.009591 6.261766 8.866984 7.322130 8.555036 2.357848 4.515092 4.530485 1.773335 0.000000 6.818546 13.541462 3.353769 3.822986 9.089063 6.037889 7.241309 7.363554 4.237407 2.147277 5.088800 2.885384 5.366826 1.090903 6.460717 5.706088 7.612713 6.965776 7.826084 6.138944 7.896204 9.951129 11.255648 9.738727 12.263477 10.884487 12.085283 2.454287 5.805247 4.647071 2.656343 3.634691 0.000000 5.930348 13.393931 2.729963 2.994599 8.831845 4.784763 6.031921 6.304365 3.340702 2.168516 3.741119 2.757276 4.764570 1.091732 5.803298 5.380709 7.096536 6.744390 7.495979 5.006065 6.769013 9.721149 10.937947 9.644739 11.980181 10.807271 11.910526 3.067227 4.407351 3.086702 2.681640 3.806184 1.765783 0.000000 6.868722 13.748680 2.657971 4.007127 8.764956 5.031771 6.312846 6.012216 3.854128 2.160458 4.409360 3.489824 5.028629 1.090784 6.302700 5.182349 7.436765 6.494602 7.511397 4.822206 6.752214 9.800931 11.022884 9.836074 12.159716 11.092029 12.181180 2.520498 5.332086 3.879568 3.723090 4.293623 1.759154 1.769363 0.000000 4.869605 9.962492 2.320538 3.820884 4.455448 3.487443 3.989277 3.956064 2.712722 3.179742 3.681262 3.805052 2.140888 4.441856 3.357068 1.080418 3.841291 2.119235 3.358916 3.466307 4.196141 5.652032 6.783856 6.013335 8.026209 7.384585 8.276969 2.991969 4.473288 4.307700 4.875115 3.682555 5.196845 4.996380 4.478301 0.000000 2.757104 5.918044 5.794950 5.058098 2.697438 5.274647 4.636245 6.355074 4.710527 6.460720 5.201272 5.730809 3.405878 7.840846 2.140081 3.842880 1.082079 3.391875 2.157218 6.248075 5.392942 2.687979 3.541707 2.844565 4.332670 3.773703 4.417279 6.676671 4.873504 6.262751 6.536485 5.217645 8.483964 7.920776 8.395925 4.923117 0.000000 5.572328 8.240907 4.689976 5.657585 2.559179 5.080130 4.951634 5.054915 4.672545 5.413676 5.534201 5.680416 3.406898 6.790156 3.840156 2.144270 3.385917 1.082302 2.145021 5.134412 4.912848 3.839095 4.843337 4.470605 6.121435 5.831679 6.528777 5.046706 6.043907 6.388840 6.740505 5.172912 7.434358 7.362567 6.871940 2.441349 4.290181 0.000000 5.975334 12.725753 2.925041 4.579772 7.224142 2.126380 3.211824 2.139709 3.404034 4.186709 2.838227 5.140008 4.089653 4.417215 5.207221 4.100252 6.117677 5.197136 6.105842 1.078438 3.132787 8.434809 9.317932 8.998085 10.606561 10.322475 11.051140 4.676878 3.804964 2.724146 5.926357 5.753747 5.486062 4.409994 4.007058 3.598947 7.033211 5.573503 0.000000 5.648216 10.567016 5.649728 6.401916 5.530386 3.102408 2.087783 2.139860 5.162967 7.058970 4.429796 7.368274 4.695477 7.890733 4.861204 4.633292 4.989880 4.776577 4.944623 3.116589 1.078963 6.569277 6.889171 7.585226 8.139062 8.730704 8.968765 7.447949 4.589124 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8.000355 5.863211 6.813223 5.616336 10.475612 9.049206 3.378682 2.139380 3.864558 1.081417 3.393114 2.150274 11.123193 9.889464 11.245960 11.462104 9.905042 13.271411 12.934635 13.109371 8.918377 5.205995 6.957105 11.352445 8.588453 2.463618 4.946874 0.000000 6.417730 2.852506 9.031243 8.198057 4.545239 9.408470 8.920120 10.364023 8.227043 9.176322 9.163761 8.264827 6.924945 10.634232 5.951347 6.956909 4.918112 6.106274 5.016336 10.247830 9.546782 3.377037 3.858859 2.138010 3.392344 1.081461 2.149907 9.014799 8.923758 10.143238 8.836294 7.324424 10.926398 10.946300 11.302249 7.872332 4.368047 6.499724 10.879876 9.570412 4.941094 2.448469 4.289862 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3310683 0.0779900 0.0716959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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2.377776 6.464538 1.452579 2.455039 3.604389 1.537169 3.575939 0.000000 4.112974 11.507082 2.346959 1.437412 6.669228 4.694649 5.590068 6.441115 2.267615 1.542353 3.574322 0.000000 2.777451 8.991707 2.431037 2.457838 4.190754 2.962567 3.224011 4.505669 1.536758 3.170885 2.561216 3.014186 0.000000 6.328495 13.536903 2.414113 3.328173 8.297587 5.102638 6.320407 6.283114 3.475694 1.515654 4.343484 2.575597 4.581934 0.000000 1.769071 7.850363 3.753079 3.065757 3.679907 3.728607 3.584659 5.341281 2.593594 4.350858 3.274030 3.781124 1.399971 5.773188 0.000000 4.045577 9.025902 2.738930 3.597768 3.633263 3.459351 3.611306 4.344149 2.533397 3.437474 3.527685 3.756156 1.399506 4.832586 2.383736 0.000000 2.683199 6.649582 4.866156 4.402300 2.429701 4.705844 4.248266 5.950791 3.874278 5.415080 4.533617 4.924847 2.444142 6.898021 1.390800 2.773589 0.000000 4.539743 8.019476 4.121688 4.793146 2.360630 4.483823 4.260764 5.050990 3.831090 4.703920 4.716698 4.908357 2.441909 6.122168 2.773028 1.387977 2.416758 0.000000 3.991781 6.753681 5.003077 5.110945 1.378648 5.011545 4.535989 5.806812 4.348559 5.553805 5.120357 5.395772 2.813786 7.039877 2.398214 2.396017 1.392593 1.390965 0.000000 5.584297 11.150993 3.160624 4.548579 6.897261 1.345838 2.211110 1.325096 3.297417 4.590749 2.523562 5.321629 3.837273 5.097327 4.823417 3.930294 5.696657 4.943217 5.733309 0.000000 5.465651 9.518526 4.616167 5.587210 5.998134 2.094964 1.320765 1.362231 4.279176 6.045842 3.491256 6.513970 4.130070 6.875821 4.638058 4.113239 5.100078 4.609598 5.071618 2.102653 0.000000 5.346416 4.522659 7.361549 7.253644 1.389001 6.903297 6.075937 7.471182 6.582263 7.928691 7.131247 7.631660 5.070471 9.423942 4.255483 4.762320 2.884411 3.600034 2.396655 7.664540 6.484673 0.000000 5.324459 4.025469 7.577608 7.471612 2.424326 6.564458 5.531076 7.015364 6.700400 8.355039 6.947020 8.080519 5.288065 9.808227 4.427265 5.121107 3.213382 4.125153 3.002164 7.348467 5.877717 1.393444 0.000000 6.157950 4.026074 8.455511 8.176689 2.376134 8.201854 7.411900 8.849935 7.663507 8.866345 8.312956 8.448201 6.152003 10.378521 5.244386 5.882880 3.858172 4.703168 3.496864 9.000394 7.867722 1.390018 2.424391 0.000000 6.116555 2.731188 8.840718 8.566348 3.685000 7.633973 6.509769 8.081820 7.873897 9.629265 8.001767 9.253578 6.515935 11.080390 5.524102 6.469296 4.347736 5.510214 4.338450 8.468583 6.857553 2.405039 1.391614 2.796476 0.000000 6.863623 2.731329 9.610069 9.195672 3.655734 9.087209 8.174737 9.721992 8.715337 10.082245 9.220235 9.583423 7.241369 11.594426 6.205944 7.092564 4.850924 5.958949 4.698989 9.941774 8.629601 2.405767 2.799238 1.393522 2.428984 0.000000 6.828098 1.767156 9.763072 9.353103 4.142730 8.819467 7.765105 9.365864 8.790072 10.407210 9.064185 9.929626 7.379650 11.895903 6.307077 7.324001 5.033723 6.275626 5.017214 9.688636 8.172055 2.755509 2.401111 2.399597 1.392378 1.390670 0.000000 5.538484 11.923879 2.075595 3.165483 6.406916 4.907807 5.809126 6.000428 2.976038 1.093503 4.342127 2.182516 3.341547 2.161713 4.522220 3.207985 5.361354 4.298301 5.261542 5.056862 6.350706 7.624079 8.191571 8.502482 9.512681 9.786918 10.221990 0.000000 2.782071 9.953817 3.333245 2.629451 6.468355 2.066595 2.560155 4.224422 2.170486 4.365601 1.086871 4.014567 2.857789 5.198830 3.084943 4.031872 4.330005 5.051986 5.164393 3.331834 3.797426 6.944734 6.657866 8.077024 7.581942 8.862533 8.624464 5.130648 0.000000 4.277149 11.559520 2.550304 2.600759 7.505252 2.081829 3.281117 3.978261 2.139378 3.589139 1.089300 3.691736 3.478126 3.973027 4.269237 4.378889 5.573271 5.653435 6.149462 2.739313 4.146474 8.208956 8.035431 9.378802 9.080788 10.296283 10.144699 4.512978 1.776820 0.000000 4.734665 12.352807 3.192885 2.051139 7.672164 5.500272 6.468043 7.302043 3.171865 2.213191 4.262631 1.089505 4.055634 2.650424 4.702530 4.845635 5.863595 5.983780 6.418791 6.109428 7.424623 8.595940 9.053760 9.347647 10.182892 10.452474 10.817215 2.899615 4.625274 4.160711 0.000000 3.951601 10.886303 2.984234 2.083823 6.002637 5.210458 5.907411 6.901361 2.748410 2.197357 4.192272 1.094291 2.919482 3.418399 3.462033 3.541583 4.395339 4.464377 4.824628 5.906352 6.839185 6.972348 7.569212 7.669780 8.735858 8.829917 9.293063 2.343209 4.516423 4.526534 1.786196 0.000000 6.932104 14.128389 3.366306 3.948124 8.819241 6.148297 7.331902 7.344841 4.326203 2.150466 5.318286 2.892830 5.308337 1.093960 6.416816 5.525308 7.485307 6.728459 7.615509 6.178210 7.915498 9.974862 10.474615 10.830477 11.748850 12.073224 12.476322 2.486072 6.100725 4.965893 2.678567 3.567892 0.000000 6.223353 13.781609 2.692833 3.171743 8.818920 4.956255 6.241530 6.303046 3.497386 2.156548 4.053259 2.776750 4.841805 1.093790 5.942726 5.337259 7.187564 6.688381 7.501251 5.027736 6.878179 9.852486 10.123276 10.839190 11.338555 11.988947 12.199206 3.068793 4.832881 3.455559 2.633289 3.800687 1.778828 0.000000 7.024728 13.928007 2.651688 4.135640 8.552599 5.148941 6.383284 5.957576 3.954555 2.157138 4.673360 3.511048 4.991851 1.093137 6.297393 5.003978 7.355672 6.267876 7.334352 4.857375 6.733927 9.730065 10.079036 10.747736 11.387172 11.988698 12.261481 2.514786 5.647452 4.281460 3.723780 4.280581 1.772584 1.778596 0.000000 4.911115 10.005055 2.318371 3.825708 4.495432 3.480998 3.897497 4.062629 2.691472 3.033884 3.664614 3.792229 2.136966 4.257656 3.364109 1.081642 3.855186 2.136788 3.374766 3.595046 4.177707 5.694674 6.045395 6.816569 7.410056 8.055948 8.294719 2.705165 4.407694 4.323130 4.845067 3.760190 4.983140 4.864597 4.232546 0.000000 2.783077 5.826597 5.840416 5.097409 2.696472 5.501490 4.916705 6.786172 4.741518 6.344494 5.276374 5.683059 3.418275 7.817567 2.149312 3.854837 1.081286 3.399544 2.155819 6.576142 5.809682 2.634910 2.890727 3.379334 3.767666 4.162648 4.306498 6.328915 4.882795 6.309096 6.534245 5.104506 8.369180 8.047896 8.338876 4.936443 0.000000 5.622274 8.328284 4.729627 5.702539 2.567808 5.168218 4.937196 5.338601 4.691021 5.258624 5.563645 5.673461 3.424269 6.588666 3.856087 2.158290 3.394193 1.083113 2.144361 5.393057 5.028585 3.879660 4.481792 4.910428 5.860875 6.196711 6.577919 4.688643 5.996839 6.445862 6.741275 5.224668 7.155670 7.260833 6.591742 2.478856 4.289914 0.000000 6.154554 12.130111 2.939465 4.567271 7.621302 2.131556 3.237136 2.155091 3.458993 4.239611 2.848091 5.164055 4.287524 4.447718 5.429087 4.358494 6.401938 5.502361 6.419373 1.078445 3.160709 8.491460 8.281911 9.797600 9.445003 10.804423 10.629203 4.759487 3.808606 2.695654 5.843826 5.876538 5.531188 4.347687 4.075461 3.813260 7.328625 5.899741 0.000000 6.015058 9.005904 5.605499 6.515218 5.966966 3.136107 2.101282 2.155208 5.216156 7.009809 4.478710 7.441997 4.849845 7.900074 5.165191 4.717935 5.375799 4.929482 5.248461 3.144657 1.079442 6.293042 5.526034 7.672722 6.391599 8.322362 7.748274 7.235539 4.649998 5.182883 8.383943 7.676199 8.924378 7.939678 7.743017 4.871461 5.975417 5.242705 4.174417 0.000000 5.029316 4.883951 6.929907 6.989746 2.670845 5.655906 4.557042 5.987539 6.084850 7.847533 6.181845 7.690403 4.758634 9.246256 4.056631 4.586729 3.064537 3.740586 2.847855 6.388117 4.825606 2.152597 1.083349 3.403080 2.152851 3.882542 3.388172 7.751485 5.940049 7.259607 8.690810 7.308180 9.991876 9.519434 9.452694 5.448674 3.013009 4.136939 7.355411 4.444126 0.000000 6.491903 4.890129 8.531062 8.260901 2.584117 8.639891 7.983746 9.339544 7.834092 8.775136 8.658402 8.351491 6.326541 10.279875 5.509425 5.980217 4.170606 4.788968 3.705824 9.405202 8.460755 2.143139 3.399476 1.083284 3.879616 2.159029 3.389559 8.313358 8.495208 9.692704 9.216226 7.482382 10.632792 10.815854 10.667741 6.864035 3.801296 4.914324 10.120932 8.354504 4.287733 0.000000 6.442265 2.869706 9.223157 8.957358 4.569602 7.688419 6.466222 8.036908 8.220810 10.125258 8.147789 9.771264 6.966826 11.531009 5.996803 6.995905 4.971585 6.149719 5.062263 8.511406 6.749986 3.389853 2.150947 3.879100 1.082644 3.408178 2.154940 10.092703 7.668240 9.201715 10.693396 9.348881 12.264847 11.713999 11.811375 7.904127 4.417866 6.524799 9.535189 6.177264 2.484735 4.962256 0.000000 7.655319 2.872107 10.494557 9.997166 4.526726 10.103771 9.222959 10.782719 9.603683 10.874538 10.172236 10.314757 8.133597 12.390144 7.076119 7.991964 5.733625 6.848955 5.601083 10.973680 9.701998 3.390011 3.881909 2.153297 3.409042 1.082684 2.154287 10.543620 9.798881 11.238192 11.140025 9.499890 12.806843 12.805710 12.819014 8.951259 5.002574 7.051980 11.815591 9.404564 4.965221 2.494542 4.300760 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3219198 0.0789651 0.0737629 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= 720 720 720 720 720 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 2725.3293763450 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 -0.0520665965 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 2729.1424328429 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 -0.0524051216 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 2726.3636567692 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 -0.0523246567 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 2727.8483411296 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 -0.0523316276 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 2729.4689598824 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 -0.0523457615 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 2730.8721653447 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 -0.0523557266 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 2731.3864818076 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 -0.0523519742 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 2731.2630971725 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 -0.0523317632 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 2731.3947552581 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 -0.0523100463 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 2731.8516524811 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 -0.0523115045 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 2732.2026280837 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 -0.0523189706 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 2732.2866454133 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 -0.0523195912 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 2733.2442349586 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 -0.0523425916 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 2733.2995035479 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 -0.0523405992 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 2733.8541202629 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 -0.0523611420 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 2734.3168657540 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 -0.0523783824 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 2734.6118458471 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 -0.0523793513 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 2734.5190148677 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 -0.0523706957 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 2735.1014308342 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 -0.0523859938 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 2733.8193816112 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 -0.0523581251 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 2735.0762700250 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 -0.0523912000 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 2738.4490212956 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 -0.0525038938 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 2735.6015014047 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 -0.0524149669 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 2737.6776735827 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 -0.0524859096 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 2734.0638215218 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 -0.0523676917 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 2735.4095220873 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 -0.0523765590 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 2734.1563660971 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 -0.0523621754 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 2744.2218828382 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 -0.0527273328 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 2738.0011513506 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 -0.0524983065 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 2737.7873600825 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 -0.0524899016 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 2712.7316035020 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 -0.0514319157 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 2729.4887414274 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 -0.0521979435 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 2733.8120896437 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 -0.0523579050 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 2743.3452465827 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 -0.0526459221 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 2738.2365474253 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 -0.0524864979 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 2745.3517245631 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 -0.0527858707 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 2745.1569979237 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 -0.0529243730 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 2742.5002074338 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 -0.0526980304 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 2742.0508714868 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 -0.0526523301 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 2737.3202024463 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 -0.0524679524 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 2742.7296704052 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 -0.0526674417 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 2742.2352475354 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 -0.0526548799 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 2742.1315999669 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 -0.0526532875 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 2734.0935682577 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 -0.0523884279 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 2741.6215280531 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 -0.0527187965 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 2741.8894403816 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 -0.0526801748 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 2746.1465947499 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 -0.0528207827 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 2737.4215774092 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 -0.0524996849 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 2740.3200596159 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 -0.0526100678 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 2741.6099965724 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 -0.0526107103 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 2740.1022705902 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 -0.0524610175 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 2740.5563803899 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 -0.0525051254 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 2739.4758466848 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 -0.0524776708 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 2743.5988188371 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 -0.0525677796 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 2741.7156578904 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 -0.0525217487 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 2740.3984518902 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 -0.0524786292 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 2744.4798494756 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 -0.0526278895 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 2742.8626822705 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 -0.0525487902 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 2743.2830330118 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 -0.0525627121 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 2744.3145319413 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 -0.0526464006 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 2745.3791849521 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 -0.0526132765 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 2744.0195207356 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 -0.0525795887 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 2744.4651870875 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 -0.0526205077 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 2739.9424342331 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 -0.0524339318 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 2742.7113246465 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 -0.0525402249 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 2743.2593558251 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 -0.0525679323 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 2740.4838505576 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 -0.0524893936 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 2744.1120264159 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 -0.0526198489 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 2743.2177751369 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 -0.0525732469 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 2731.8225513482 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 -0.0524124166 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 2739.7365377630 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 -0.0524148691 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 2743.9228217248 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 -0.0526113644 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 2743.7910759709 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 -0.0526291528 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 2742.6940137877 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 -0.0525798191 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 2742.4848752829 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 -0.0525765304 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 2742.5597905402 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 -0.0525755231 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 2742.4851934533 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 -0.0525721344 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 2742.7504184873 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 -0.0525831392 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 2742.6831367205 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 -0.0525802483 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 2742.6182403162 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 -0.0525775761 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 2742.6432459915 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 -0.0525781972 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 2742.6403008567 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 -0.0525780519 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= 1.11D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 9.24D-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= 720 720 720 720 720 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37655683158 -2044.62760954677 -0.251052715194 -2044.93292443979 -0.305314893020 -2044.95523371107 -0.022309271279 -2044.96780403742 -0.012570326346 -2044.96827263244 -0.000468595023 -2044.96834896449 -0.000076332050 -2044.96835221090 -0.000003246417 -2044.96835253560 -0.000000324698 -2044.96835259730 -0.000000061693 -2044.96835260168 -0.000000004387 -2044.96835260214 -0.000000000458 -2044.96835260222 -0.000000000083 -2044.96835260243 -0.000000000204 -2044.96835260227 0.000000000158 -2044.96835260 15 2.039015886594e+03 -1.032824039127e+04 3.484693685699e+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. -1.15761479e+00 -2.00969785e+00 -1.00192728e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 -0.000371025 0.003382273 0.015634023 -0.012941364 0.006608000 0.004938928 0.006713444 -0.010257348 -0.009667310 0.002105859 0.005187658 0.014838620 -0.001273004 -0.007997414 -0.009411196 0.010146619 0.007869238 0.002147967 -0.014548133 0.001117681 0.012245687 0.000932226 -0.011709698 -0.009678437 -0.008243152 -0.009324488 0.002317739 0.004661226 0.009092990 -0.004879809 0.004787083 0.002556148 0.007423086 0.001447797 0.012950067 -0.005070259 -0.000730299 0.000595956 -0.001298018 0.004880349 0.000638434 0.000093322 -0.001704217 -0.001210967 -0.005905378 0.002859097 -0.000681482 -0.004841611 -0.003598884 0.000237435 0.003229338 0.000845009 -0.001688159 -0.004312038 0.006584632 0.002192862 0.002073345 0.014921286 0.004857487 -0.006150048 -0.012942686 -0.013073608 -0.001735348 -0.006248490 0.002812525 0.003669699 -0.000880257 -0.004470487 -0.001093952 0.003068235 0.004123075 -0.001191821 -0.003661620 -0.003703284 0.000713510 0.000950272 0.004929850 0.000650507 0.006422554 -0.003293303 -0.002478529 -0.001183523 -0.000998617 -0.000393791 -0.001099348 0.001152276 -0.000828376 0.000080167 0.001428217 -0.001906685 0.000580787 -0.000921029 0.000853572 -0.001436457 -0.001637115 0.000122447 0.000116273 0.002516270 -0.000590974 -0.001214359 -0.000916203 0.001777818 -0.000453806 -0.001889895 -0.001299841 0.001972795 0.000255597 0.000955709 -0.000394082 -0.000065973 -0.001038413 -0.001527447 -0.000214351 -0.000307594 -0.000116068 0.001035747 0.000257097 -0.000485004 -0.000383574 0.000074500 0.001471504 -0.000724978 -0.000416352 0.001353328 -0.001373056 -0.000215593 -0.001193520 -0.000067517 0.000360845 -0.000653795 0.001062760 0.000333615 0.015634023 0.005202466 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.97437285957 -2044.97437377983 -0.000000920267 -2044.97437378482 -0.000000004989 -2044.97437378777 -0.000000002950 -2044.97437378777 0.000000000001 -2044.97437378803 -0.000000000263 -2044.97437378811 -0.000000000078 -2044.97437379 7 2.038184491374e+03 -1.029366921505e+04 3.467926644883e+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) PT1130609.600S Wed Jul 21 01:54:49 2021 -1.54728514e+00 -1.90479150e+00 -6.86993190e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9743738 9.315E-9 1.077E-6 9.2004344,-5.4641517,-3.7362827,8.6127334,0.7824636,-8.2163477 C01 [X(C19H17Cl2N3O3)] 1.6829557 1.730443 -0.8170119 0.000000795 -0.000001384 0.000000326 0.000000698 0.000001017 0.000002223 0.000001251 0.000000078 -0.000001411 0.000000228 -0.000002087 -0.000000653 -0.000000371 0.000001608 -0.000000044 -0.000001855 -0.000000350 -0.000001959 0.000001183 0.000000058 -0.000001235 -0.000000626 -0.000000239 -0.000002133 0.000000131 0.000000485 0.000000974 -0.000000907 -0.000002133 0.000000045 0.000000442 -0.000000556 -0.000001304 -0.000000246 -0.000000754 -0.000000973 -0.000000788 -0.000000179 -0.000000112 0.000000066 -0.000000218 -0.000000677 0.000001358 -0.000000115 0.000000695 -0.000000696 0.000000122 -0.000000900 -0.000000375 0.000000186 -0.000000303 0.000000058 0.000000871 0.000000431 0.000000678 0.000000283 0.000001840 0.000000111 -0.000000397 -0.000001398 -0.000000535 -0.000000575 -0.000001124 -0.000000790 -0.000000921 0.000002479 0.000001287 0.000001290 0.000000354 -0.000001604 0.000001379 0.000002274 -0.000001746 0.000001318 0.000001144 0.000001431 0.000002297 0.000000899 -0.000000032 -0.000001339 0.000003325 0.000000207 0.000000439 -0.000000665 0.000000702 -0.000001062 -0.000000550 0.000000330 -0.000001001 -0.000001206 0.000000824 -0.000000676 -0.000000375 0.000000347 -0.000000325 0.000000292 0.000000395 -0.000000443 -0.000001066 0.000000267 -0.000000945 -0.000001518 -0.000000416 -0.000000443 -0.000001504 -0.000000354 0.000000470 -0.000000447 0.000000585 0.000000197 0.000001084 -0.000000919 0.000001016 0.000000091 -0.000000469 -0.000000546 -0.000002288 -0.000000696 0.000000122 -0.000001516 -0.000000354 0.000000626 0.000000560 0.000000003 0.000001297 0.000002125 0.000000319 0.000000254 0.000001313 0.000000083 0.000001273 0.000002888 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-CIBELES2-327 PAULAPLA Optimization difenoconazole_RS CONF27 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 CONF27 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/CONF27/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 1.7691 1.7672 1.4182 1.454 1.4141 1.4374 1.3786 1.389 1.3608 1.4526 1.3458 1.3208 1.3251 1.3622 1.5372 1.5368 1.5424 1.5157 1.0935 1.0869 1.0893 1.0895 1.0943 1.4 1.3995 1.094 1.0938 1.0931 1.3908 1.388 1.0816 1.3926 1.0813 1.391 1.0831 1.0784 1.0794 1.3934 1.39 1.3916 1.0833 1.3935 1.0833 1.3924 1.0826 1.3907 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 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 26 108.5097 105.3538 119.983 121.4984 109.5552 128.7466 102.7404 102.959 105.0451 107.844 110.6495 107.2806 112.737 112.8591 103.0845 108.7503 108.2982 114.7535 110.6357 110.8548 111.831 108.0727 109.1372 110.4386 107.8671 109.4696 103.9278 107.7331 110.053 113.3555 111.7722 109.7563 123.9851 119.1905 116.7489 109.9332 110.4256 110.5116 108.797 108.2844 108.8363 121.998 115.7213 122.2779 122.3328 118.3589 119.3005 118.9968 120.2684 120.7335 119.13 121.2237 119.6448 122.5061 116.9318 120.5063 110.1399 122.7231 127.137 114.6028 121.8761 123.5202 121.2186 117.5253 121.1497 119.4353 120.1921 120.3721 119.6019 119.5967 120.8013 119.1902 120.2471 120.5608 119.0532 120.3038 120.6421 119.1603 119.2734 121.5662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -28.7417 -142.9257 93.1959 8.0363 130.2357 -109.2184 38.62 153.1975 -81.9492 -32.7981 -153.3368 87.0258 -29.2404 153.4688 -53.9672 129.7434 175.7638 0.4751 -93.5635 28.2009 147.1709 80.7412 -157.4943 -38.5244 -0.5476 179.478 -175.3958 4.6298 -0.2611 179.4242 0.359 -179.668 -0.0528 -179.7323 -67.6816 171.9253 52.3311 179.6291 59.2361 -60.3582 54.8496 -65.5435 174.8622 -169.3404 13.9274 -52.0369 131.231 69.7123 -107.0199 14.9709 131.6442 -103.6794 -103.1003 13.573 138.2495 130.5627 -112.764 11.9124 177.0728 -62.8744 57.6013 -68.1062 51.9466 172.4223 58.1178 178.1706 -61.3537 2.0858 -177.2882 178.8912 -0.4828 176.868 -2.1069 -0.0979 -179.0728 -178.411 1.1901 0.9998 -179.3991 0.1433 -179.4151 179.1089 -0.4496 -178.1335 -0.937 2.2673 179.4639 177.7321 0.3839 -2.7023 179.9494 -176.7283 3.5309 -0.5735 179.6857 176.4118 -3.5252 0.1197 -179.8173 0.5252 -179.9637 -179.7345 -0.2234 0.3712 -179.9645 -179.6926 -0.0283 179.9422 -0.0348 0.4327 -179.5443 179.6063 -0.4167 -0.0568 179.9201 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00115 0.00211 0.00301 0.00341 0.00771 0.00842 0.01086 0.01168 0.01641 0.01702 0.01752 0.01779 0.01839 0.02034 0.02054 0.02154 0.02280 0.02316 0.02370 0.02501 0.02632 0.02716 0.02788 0.02939 0.02991 0.03075 0.03398 0.03601 0.03639 0.04236 0.04305 0.04453 0.04457 0.04960 0.05053 0.05395 0.05771 0.05798 0.06827 0.07308 0.07998 0.08388 0.09315 0.10250 0.10616 0.10833 0.10866 0.10922 0.11397 0.11639 0.11672 0.11765 0.11916 0.12108 0.12150 0.12408 0.12412 0.14122 0.14649 0.15225 0.15393 0.15972 0.17174 0.17432 0.17597 0.18171 0.19309 0.19393 0.19686 0.20734 0.21113 0.21812 0.22282 0.22574 0.23249 0.23436 0.24219 0.24337 0.24677 0.25063 0.25357 0.27714 0.28150 0.28790 0.29374 0.30016 0.31038 0.31707 0.32922 0.33166 0.33342 0.33448 0.33645 0.33754 0.34245 0.34560 0.34856 0.35298 0.35837 0.35925 0.35988 0.36123 0.36190 0.36228 0.36475 0.36522 0.36894 0.37298 0.37804 0.38371 0.40341 0.40550 0.41509 0.43295 0.44393 0.44998 0.45948 0.46615 0.46769 0.48287 0.49845 0.50925 0.51627 0.52321 0.55585 Angle between quadratic step and forces= 82.94 degrees. 1 2 0.00037673 0.00000010 0.00000006 0.00000001 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 3.34306 3.33944 2.67995 2.74759 2.67218 2.71631 2.60527 2.62483 2.57151 2.74498 2.54327 2.49588 2.50407 2.57424 2.90483 2.90405 2.91462 2.86417 2.06642 2.05389 2.05848 2.05887 2.06791 2.64556 2.64468 2.06728 2.06696 2.06573 2.62823 2.62290 2.04401 2.63162 2.04333 2.62854 2.04679 2.03797 2.03985 2.63323 2.62675 2.62977 2.04723 2.63337 2.04711 2.63121 2.04590 2.62798 2.04598 1.89385 1.83877 2.09410 2.12055 1.91210 2.24705 1.79316 1.79697 1.83338 1.88223 1.93120 1.87240 1.96763 1.96976 1.79916 1.89805 1.89016 2.00283 1.93096 1.93478 1.95182 1.88622 1.90480 1.92752 1.88264 1.91061 1.81388 1.88030 1.92079 1.97843 1.95079 1.91561 2.16395 2.08027 2.03765 1.91870 1.92729 1.92879 1.89887 1.88992 1.89955 2.12927 2.01972 2.13415 2.13511 2.06575 2.08219 2.07689 2.09908 2.10720 2.07921 2.11575 2.08820 2.13813 2.04084 2.10323 1.92230 2.14192 2.21896 2.00020 2.12714 2.15583 2.11566 2.05120 2.11446 2.08454 2.09775 2.10089 2.08745 2.08736 2.10838 2.08026 2.09871 2.10418 2.07787 2.09970 2.10560 2.07974 2.08171 2.12173 -0.50164 -2.49452 1.62657 0.14026 2.27304 -1.90622 0.67405 2.67380 -1.43028 -0.57243 -2.67623 1.51889 -0.51034 2.67854 -0.94191 2.26445 3.06766 0.00829 -1.63299 0.49220 2.56862 1.40920 -2.74879 -0.67238 -0.00956 3.13248 -3.06123 0.08080 -0.00456 3.13154 0.00627 -3.13580 -0.00092 -3.13692 -1.18127 3.00066 0.91335 3.13512 1.03386 -1.05345 0.95731 -1.14395 3.05192 -2.95555 0.24308 -0.90821 2.29041 1.21671 -1.86785 0.26129 2.29762 -1.80955 -1.79944 0.23689 2.41291 2.27875 -1.96810 0.20791 3.09050 -1.09736 1.00533 -1.18868 0.90664 3.00934 1.01435 3.10966 -1.07082 0.03640 -3.09426 3.12224 -0.00843 3.08693 -0.03677 -0.00171 -3.12541 -3.11386 0.02077 0.01745 -3.13111 0.00250 -3.13138 3.12604 -0.00785 -3.10902 -0.01635 0.03957 3.13224 3.10201 0.00670 -0.04716 3.14071 -3.08449 0.06163 -0.01001 3.13611 3.07897 -0.06153 0.00209 -3.13840 0.00917 -3.14096 -3.13696 -0.00390 0.00648 -3.14097 -3.13623 -0.00049 3.14058 -0.00061 0.00755 -3.13364 3.13472 -0.00727 -0.00099 3.14020 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00043 0.00042 0.00042 -0.00060 -0.00064 -0.00063 -0.00005 -0.00004 -0.00004 -0.00033 -0.00033 -0.00034 0.00016 0.00016 -0.00017 -0.00019 0.00002 -0.00000 0.00002 0.00003 0.00003 0.00004 0.00005 0.00005 0.00000 -0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00008 0.00008 0.00007 0.00006 0.00005 0.00005 0.00006 0.00006 0.00005 -0.00007 -0.00010 -0.00005 -0.00009 -0.00005 -0.00009 0.00056 0.00055 0.00058 0.00057 0.00057 0.00059 0.00056 0.00055 0.00058 -0.00010 -0.00009 -0.00010 -0.00013 -0.00012 -0.00013 -0.00010 -0.00009 -0.00010 -0.00003 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00003 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00004 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00005 -0.00003 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00004 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00043 0.00042 0.00042 -0.00060 -0.00064 -0.00063 -0.00005 -0.00004 -0.00004 -0.00033 -0.00033 -0.00034 0.00016 0.00016 -0.00017 -0.00019 0.00002 -0.00000 0.00002 0.00003 0.00003 0.00004 0.00005 0.00005 0.00000 -0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00008 0.00008 0.00007 0.00006 0.00005 0.00005 0.00006 0.00006 0.00005 -0.00007 -0.00010 -0.00005 -0.00009 -0.00005 -0.00009 0.00056 0.00055 0.00058 0.00057 0.00057 0.00059 0.00056 0.00055 0.00058 -0.00010 -0.00009 -0.00010 -0.00013 -0.00012 -0.00013 -0.00010 -0.00009 -0.00010 -0.00003 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 3.34306 3.33944 2.67997 2.74759 2.67217 2.71631 2.60527 2.62484 2.57151 2.74498 2.54327 2.49589 2.50407 2.57424 2.90483 2.90405 2.91458 2.86418 2.06642 2.05389 2.05848 2.05887 2.06791 2.64556 2.64468 2.06729 2.06696 2.06573 2.62823 2.62289 2.04401 2.63162 2.04333 2.62855 2.04679 2.03796 2.03985 2.63322 2.62676 2.62977 2.04723 2.63337 2.04711 2.63121 2.04590 2.62799 2.04598 1.89390 1.83874 2.09409 2.12055 1.91210 2.24705 1.79316 1.79697 1.83341 1.88223 1.93118 1.87240 1.96762 1.96977 1.79915 1.89806 1.89015 2.00280 1.93099 1.93479 1.95181 1.88622 1.90480 1.92753 1.88263 1.91060 1.81384 1.88031 1.92079 1.97844 1.95080 1.91562 2.16394 2.08028 2.03765 1.91871 1.92729 1.92878 1.89887 1.88992 1.89955 2.12927 2.01972 2.13415 2.13511 2.06575 2.08219 2.07689 2.09907 2.10720 2.07921 2.11575 2.08819 2.13814 2.04084 2.10323 1.92230 2.14192 2.21896 2.00020 2.12714 2.15584 2.11565 2.05121 2.11446 2.08454 2.09774 2.10089 2.08745 2.08736 2.10838 2.08026 2.09871 2.10419 2.07787 2.09970 2.10560 2.07974 2.08171 2.12173 -0.50121 -2.49411 1.62700 0.13965 2.27241 -1.90685 0.67400 2.67376 -1.43032 -0.57277 -2.67656 1.51854 -0.51018 2.67869 -0.94208 2.26426 3.06767 0.00829 -1.63297 0.49223 2.56864 1.40924 -2.74874 -0.67233 -0.00956 3.13248 -3.06125 0.08078 -0.00456 3.13155 0.00626 -3.13579 -0.00092 -3.13692 -1.18118 3.00074 0.91342 3.13518 1.03392 -1.05340 0.95737 -1.14389 3.05197 -2.95562 0.24298 -0.90827 2.29032 1.21666 -1.86794 0.26185 2.29818 -1.80896 -1.79887 0.23746 2.41350 2.27931 -1.96755 0.20849 3.09040 -1.09746 1.00523 -1.18880 0.90652 3.00921 1.01425 3.10957 -1.07093 0.03638 -3.09430 3.12225 -0.00842 3.08695 -0.03675 -0.00172 -3.12542 -3.11386 0.02078 0.01746 -3.13109 0.00251 -3.13138 3.12605 -0.00784 -3.10903 -0.01637 0.03955 3.13222 3.10202 0.00670 -0.04715 3.14072 -3.08451 0.06161 -0.01001 3.13611 3.07899 -0.06151 0.00210 -3.13841 0.00916 -3.14095 -3.13697 -0.00390 0.00648 -3.14098 -3.13622 -0.00049 3.14060 -0.00060 0.00755 -3.13364 3.13471 -0.00728 -0.00100 3.14020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.002025 0.000377 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.291073e-10 Optimization completed on the basis of negligible forces. -- 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 1.7691 1.7672 1.4182 1.454 1.4141 1.4374 1.3786 1.389 1.3608 1.4526 1.3458 1.3208 1.3251 1.3622 1.5372 1.5368 1.5424 1.5157 1.0935 1.0869 1.0893 1.0895 1.0943 1.4 1.3995 1.094 1.0938 1.0931 1.3908 1.388 1.0816 1.3926 1.0813 1.391 1.0831 1.0784 1.0794 1.3934 1.39 1.3916 1.0833 1.3935 1.0833 1.3924 1.0826 1.3907 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 26 108.5097 105.3538 119.983 121.4984 109.5552 128.7466 102.7404 102.959 105.0451 107.844 110.6495 107.2806 112.737 112.8591 103.0845 108.7503 108.2982 114.7535 110.6357 110.8548 111.831 108.0727 109.1372 110.4386 107.8671 109.4696 103.9278 107.7331 110.053 113.3555 111.7722 109.7563 123.9851 119.1905 116.7489 109.9332 110.4256 110.5116 108.797 108.2844 108.8363 121.998 115.7213 122.2779 122.3328 118.3589 119.3005 118.9968 120.2684 120.7335 119.13 121.2237 119.6448 122.5061 116.9318 120.5063 110.1399 122.7231 127.137 114.6028 121.8761 123.5202 121.2186 117.5253 121.1497 119.4353 120.1921 120.3721 119.6019 119.5967 120.8013 119.1902 120.2471 120.5608 119.0532 120.3038 120.6421 119.1603 119.2734 121.5662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 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 -28.7417 -142.9257 93.1959 8.0363 130.2357 -109.2184 38.62 153.1975 -81.9492 -32.7981 -153.3368 87.0258 -29.2404 153.4688 -53.9672 129.7434 175.7638 0.4751 -93.5635 28.2009 147.1709 80.7412 -157.4943 -38.5244 -0.5476 179.478 -175.3958 4.6298 -0.2611 179.4242 0.359 -179.668 -0.0528 -179.7323 -67.6816 171.9253 52.3311 179.6291 59.2361 -60.3582 54.8496 -65.5435 174.8622 -169.3404 13.9274 -52.0369 131.231 69.7123 -107.0199 14.9709 131.6442 -103.6794 -103.1003 13.573 138.2495 130.5627 -112.764 11.9124 177.0728 -62.8744 57.6013 -68.1062 51.9466 172.4223 58.1178 178.1706 -61.3537 2.0858 -177.2882 178.8912 -0.4828 176.868 -2.1069 -0.0979 -179.0728 -178.411 1.1901 0.9998 -179.3991 0.1433 -179.4151 179.1089 -0.4496 -178.1335 -0.937 2.2673 179.4639 177.7321 0.3839 -2.7023 179.9494 -176.7283 3.5309 -0.5735 179.6857 176.4118 -3.5252 0.1197 -179.8173 0.5252 -179.9637 -179.7345 -0.2234 0.3712 -179.9645 -179.6926 -0.0283 179.9422 -0.0348 0.4327 -179.5443 179.6063 -0.4167 -0.0568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2742.6403008567 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 -0.0525780519 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.131643 0.000000 4.593108 11.385873 0.000000 3.074475 10.852130 2.247635 0.000000 5.109789 5.909697 6.320449 6.460026 0.000000 4.294428 10.249239 2.927065 3.676888 6.249907 0.000000 4.201906 9.123590 4.004338 4.519215 5.624407 1.360785 0.000000 6.239839 10.776711 4.267162 5.673416 6.792993 2.189802 2.257917 0.000000 3.204774 10.342700 1.418168 1.414057 5.724853 2.476599 3.327073 4.340515 0.000000 5.090199 12.058191 1.453961 2.347820 6.813931 4.347167 5.387694 5.692231 2.331181 0.000000 3.458698 10.496062 2.389579 2.377776 6.464538 1.452579 2.455039 3.604389 1.537169 3.575939 0.000000 4.112974 11.507082 2.346959 1.437412 6.669228 4.694649 5.590068 6.441115 2.267615 1.542353 3.574322 0.000000 2.777451 8.991707 2.431037 2.457838 4.190754 2.962567 3.224011 4.505669 1.536758 3.170885 2.561216 3.014186 0.000000 6.328495 13.536903 2.414113 3.328173 8.297587 5.102638 6.320407 6.283114 3.475694 1.515654 4.343484 2.575597 4.581934 0.000000 1.769071 7.850363 3.753079 3.065757 3.679907 3.728607 3.584659 5.341281 2.593594 4.350858 3.274030 3.781124 1.399971 5.773188 0.000000 4.045577 9.025902 2.738930 3.597768 3.633263 3.459351 3.611306 4.344149 2.533397 3.437474 3.527685 3.756156 1.399506 4.832586 2.383736 0.000000 2.683199 6.649582 4.866156 4.402300 2.429701 4.705844 4.248266 5.950791 3.874278 5.415080 4.533617 4.924847 2.444142 6.898021 1.390800 2.773589 0.000000 4.539743 8.019476 4.121688 4.793146 2.360630 4.483823 4.260764 5.050990 3.831090 4.703920 4.716698 4.908357 2.441909 6.122168 2.773028 1.387977 2.416758 0.000000 3.991781 6.753681 5.003077 5.110945 1.378648 5.011545 4.535989 5.806812 4.348559 5.553805 5.120357 5.395772 2.813786 7.039877 2.398214 2.396017 1.392593 1.390965 0.000000 5.584297 11.150993 3.160624 4.548579 6.897261 1.345838 2.211110 1.325096 3.297417 4.590749 2.523562 5.321629 3.837273 5.097327 4.823417 3.930294 5.696657 4.943217 5.733309 0.000000 5.465651 9.518526 4.616167 5.587210 5.998134 2.094964 1.320765 1.362231 4.279176 6.045842 3.491256 6.513970 4.130070 6.875821 4.638058 4.113239 5.100078 4.609598 5.071618 2.102653 0.000000 5.346416 4.522659 7.361549 7.253644 1.389001 6.903297 6.075937 7.471182 6.582263 7.928691 7.131247 7.631660 5.070471 9.423942 4.255483 4.762320 2.884411 3.600034 2.396655 7.664540 6.484673 0.000000 5.324459 4.025469 7.577608 7.471612 2.424326 6.564458 5.531076 7.015364 6.700400 8.355039 6.947020 8.080519 5.288065 9.808227 4.427265 5.121107 3.213382 4.125153 3.002164 7.348467 5.877717 1.393444 0.000000 6.157950 4.026074 8.455511 8.176689 2.376134 8.201854 7.411900 8.849935 7.663507 8.866345 8.312956 8.448201 6.152003 10.378521 5.244386 5.882880 3.858172 4.703168 3.496864 9.000394 7.867722 1.390018 2.424391 0.000000 6.116555 2.731188 8.840718 8.566348 3.685000 7.633973 6.509769 8.081820 7.873897 9.629265 8.001767 9.253578 6.515935 11.080390 5.524102 6.469296 4.347736 5.510214 4.338450 8.468583 6.857553 2.405039 1.391614 2.796476 0.000000 6.863623 2.731329 9.610069 9.195672 3.655734 9.087209 8.174737 9.721992 8.715337 10.082245 9.220235 9.583423 7.241369 11.594426 6.205944 7.092564 4.850924 5.958949 4.698989 9.941774 8.629601 2.405767 2.799238 1.393522 2.428984 0.000000 6.828098 1.767156 9.763072 9.353103 4.142730 8.819467 7.765105 9.365864 8.790072 10.407210 9.064185 9.929626 7.379650 11.895903 6.307077 7.324001 5.033723 6.275626 5.017214 9.688636 8.172055 2.755509 2.401111 2.399597 1.392378 1.390670 0.000000 5.538484 11.923879 2.075595 3.165483 6.406916 4.907807 5.809126 6.000428 2.976038 1.093503 4.342127 2.182516 3.341547 2.161713 4.522220 3.207985 5.361354 4.298301 5.261542 5.056862 6.350706 7.624079 8.191571 8.502482 9.512681 9.786918 10.221990 0.000000 2.782071 9.953817 3.333245 2.629451 6.468355 2.066595 2.560155 4.224422 2.170486 4.365601 1.086871 4.014567 2.857789 5.198830 3.084943 4.031872 4.330005 5.051986 5.164393 3.331834 3.797426 6.944734 6.657866 8.077024 7.581942 8.862533 8.624464 5.130648 0.000000 4.277149 11.559520 2.550304 2.600759 7.505252 2.081829 3.281117 3.978261 2.139378 3.589139 1.089300 3.691736 3.478126 3.973027 4.269237 4.378889 5.573271 5.653435 6.149462 2.739313 4.146474 8.208956 8.035431 9.378802 9.080788 10.296283 10.144699 4.512978 1.776820 0.000000 4.734665 12.352807 3.192885 2.051139 7.672164 5.500272 6.468043 7.302043 3.171865 2.213191 4.262631 1.089505 4.055634 2.650424 4.702530 4.845635 5.863595 5.983780 6.418791 6.109428 7.424623 8.595940 9.053760 9.347647 10.182892 10.452474 10.817215 2.899615 4.625274 4.160711 0.000000 3.951601 10.886303 2.984234 2.083823 6.002637 5.210458 5.907411 6.901361 2.748410 2.197357 4.192272 1.094291 2.919482 3.418399 3.462033 3.541583 4.395339 4.464377 4.824628 5.906352 6.839185 6.972348 7.569212 7.669780 8.735858 8.829917 9.293063 2.343209 4.516423 4.526534 1.786196 0.000000 6.932104 14.128389 3.366306 3.948124 8.819241 6.148297 7.331902 7.344841 4.326203 2.150466 5.318286 2.892830 5.308337 1.093960 6.416816 5.525308 7.485307 6.728459 7.615509 6.178210 7.915498 9.974862 10.474615 10.830477 11.748850 12.073224 12.476322 2.486072 6.100725 4.965893 2.678567 3.567892 0.000000 6.223353 13.781609 2.692833 3.171743 8.818920 4.956255 6.241530 6.303046 3.497386 2.156548 4.053259 2.776750 4.841805 1.093790 5.942726 5.337259 7.187564 6.688381 7.501251 5.027736 6.878179 9.852486 10.123276 10.839190 11.338555 11.988947 12.199206 3.068793 4.832881 3.455559 2.633289 3.800687 1.778828 0.000000 7.024728 13.928007 2.651688 4.135640 8.552599 5.148941 6.383284 5.957576 3.954555 2.157138 4.673360 3.511048 4.991851 1.093137 6.297393 5.003978 7.355672 6.267876 7.334352 4.857375 6.733927 9.730065 10.079036 10.747736 11.387172 11.988698 12.261481 2.514786 5.647452 4.281460 3.723780 4.280581 1.772584 1.778596 0.000000 4.911115 10.005055 2.318371 3.825708 4.495432 3.480998 3.897497 4.062629 2.691472 3.033884 3.664614 3.792229 2.136966 4.257656 3.364109 1.081642 3.855186 2.136788 3.374766 3.595046 4.177707 5.694674 6.045395 6.816569 7.410056 8.055948 8.294719 2.705165 4.407694 4.323130 4.845067 3.760190 4.983140 4.864597 4.232546 0.000000 2.783077 5.826597 5.840416 5.097409 2.696472 5.501490 4.916705 6.786172 4.741518 6.344494 5.276374 5.683059 3.418275 7.817567 2.149312 3.854837 1.081286 3.399544 2.155819 6.576142 5.809682 2.634910 2.890727 3.379334 3.767666 4.162648 4.306498 6.328915 4.882795 6.309096 6.534245 5.104506 8.369180 8.047896 8.338876 4.936443 0.000000 5.622274 8.328284 4.729627 5.702539 2.567808 5.168218 4.937196 5.338601 4.691021 5.258624 5.563645 5.673461 3.424269 6.588666 3.856087 2.158290 3.394193 1.083113 2.144361 5.393057 5.028585 3.879660 4.481792 4.910428 5.860875 6.196711 6.577919 4.688643 5.996839 6.445862 6.741275 5.224668 7.155670 7.260833 6.591742 2.478856 4.289914 0.000000 6.154554 12.130111 2.939465 4.567271 7.621302 2.131556 3.237136 2.155091 3.458993 4.239611 2.848091 5.164055 4.287524 4.447718 5.429087 4.358494 6.401938 5.502361 6.419373 1.078445 3.160709 8.491460 8.281911 9.797600 9.445003 10.804423 10.629203 4.759487 3.808606 2.695654 5.843826 5.876538 5.531188 4.347687 4.075461 3.813260 7.328625 5.899741 0.000000 6.015058 9.005904 5.605499 6.515218 5.966966 3.136107 2.101282 2.155208 5.216156 7.009809 4.478710 7.441997 4.849845 7.900074 5.165191 4.717935 5.375799 4.929482 5.248461 3.144657 1.079442 6.293042 5.526034 7.672722 6.391599 8.322362 7.748274 7.235539 4.649998 5.182883 8.383943 7.676199 8.924378 7.939678 7.743017 4.871461 5.975417 5.242705 4.174417 0.000000 5.029316 4.883951 6.929907 6.989746 2.670845 5.655906 4.557042 5.987539 6.084850 7.847533 6.181845 7.690403 4.758634 9.246256 4.056631 4.586729 3.064537 3.740586 2.847855 6.388117 4.825606 2.152597 1.083349 3.403080 2.152851 3.882542 3.388172 7.751485 5.940049 7.259607 8.690810 7.308180 9.991876 9.519434 9.452694 5.448674 3.013009 4.136939 7.355411 4.444126 0.000000 6.491903 4.890129 8.531062 8.260901 2.584117 8.639891 7.983746 9.339544 7.834092 8.775136 8.658402 8.351491 6.326541 10.279875 5.509425 5.980217 4.170606 4.788968 3.705824 9.405202 8.460755 2.143139 3.399476 1.083284 3.879616 2.159029 3.389559 8.313358 8.495208 9.692704 9.216226 7.482382 10.632792 10.815854 10.667741 6.864035 3.801296 4.914324 10.120932 8.354504 4.287733 0.000000 6.442265 2.869706 9.223157 8.957358 4.569602 7.688419 6.466222 8.036908 8.220810 10.125258 8.147789 9.771264 6.966826 11.531009 5.996803 6.995905 4.971585 6.149719 5.062263 8.511406 6.749986 3.389853 2.150947 3.879100 1.082644 3.408178 2.154940 10.092703 7.668240 9.201715 10.693396 9.348881 12.264847 11.713999 11.811375 7.904127 4.417866 6.524799 9.535189 6.177264 2.484735 4.962256 0.000000 7.655319 2.872107 10.494557 9.997166 4.526726 10.103771 9.222959 10.782719 9.603683 10.874538 10.172236 10.314757 8.133597 12.390144 7.076119 7.991964 5.733625 6.848955 5.601083 10.973680 9.701998 3.390011 3.881909 2.153297 3.409042 1.082684 2.154287 10.543620 9.798881 11.238192 11.140025 9.499890 12.806843 12.805710 12.819014 8.951259 5.002574 7.051980 11.815591 9.404564 4.965221 2.494542 4.300760 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3219198 0.0789651 0.0737629 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= 1.11D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 9.24D-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= 720 720 720 720 720 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97437378796 -2044.97437379 1 2.038184492631e+03 -1.029366920558e+04 3.467926634156e+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= 740000000 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= 3.36D+02 8.72D+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= 5.50D+01 1.38D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 5.18D-01 6.80D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 3.14D-03 3.66D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 8.72D-06 2.06D-04. 126 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.74D-08 1.01D-05. 59 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.43D-11 3.73D-07. 4 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.29D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 849 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 366.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 452.877 4.401 314.058 25.881 -3.091 332.893 476.260 -2.018 355.817 31.952 -5.999 402.981 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT164382S Wed Jul 21 04:47:43 2021 -1.54728522e+00 -1.90479042e+00 -6.86995005e-01 4.52876587e+02 4.40090924e+00 3.14057928e+02 2.58813763e+01 -3.09060313e+00 3.32892664e+02 -7.3434 0.0013 0.0015 0.0018 4.8889 6.8046 12.6058 19.6798 20.3427 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 7.0198 19.6443 20.2518 27.2279 32.9130 49.1845 54.6048 70.1159 83.1940 116.2696 129.3277 158.8659 170.6898 192.4068 203.8796 247.5811 250.5222 273.9488 280.3546 295.1873 321.5624 341.1172 369.7972 372.9229 394.0231 410.4419 427.1134 431.4286 443.8627 461.7603 476.2099 516.1138 545.1880 584.4866 602.8542 639.4392 653.0581 663.8368 679.6756 691.0202 705.0787 718.7425 729.2407 743.6948 747.0704 777.8063 824.2955 826.4052 833.1499 845.2677 860.7063 874.5342 890.6007 891.3124 896.8516 920.0788 945.6301 947.9200 959.7160 962.8000 981.9225 987.3355 1007.9178 1017.9909 1026.1146 1033.0702 1053.9651 1066.3227 1081.8811 1091.0100 1124.0400 1132.8203 1141.1576 1157.8379 1165.8775 1178.0821 1190.5649 1194.5829 1210.9390 1226.7154 1242.1872 1244.9431 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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 CONF27 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 2742.6403008567 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 -0.0525780519 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.131643 0.000000 4.593108 11.385873 0.000000 3.074475 10.852130 2.247635 0.000000 5.109789 5.909697 6.320449 6.460026 0.000000 4.294428 10.249239 2.927065 3.676888 6.249907 0.000000 4.201906 9.123590 4.004338 4.519215 5.624407 1.360785 0.000000 6.239839 10.776711 4.267162 5.673416 6.792993 2.189802 2.257917 0.000000 3.204774 10.342700 1.418168 1.414057 5.724853 2.476599 3.327073 4.340515 0.000000 5.090199 12.058191 1.453961 2.347820 6.813931 4.347167 5.387694 5.692231 2.331181 0.000000 3.458698 10.496062 2.389579 2.377776 6.464538 1.452579 2.455039 3.604389 1.537169 3.575939 0.000000 4.112974 11.507082 2.346959 1.437412 6.669228 4.694649 5.590068 6.441115 2.267615 1.542353 3.574322 0.000000 2.777451 8.991707 2.431037 2.457838 4.190754 2.962567 3.224011 4.505669 1.536758 3.170885 2.561216 3.014186 0.000000 6.328495 13.536903 2.414113 3.328173 8.297587 5.102638 6.320407 6.283114 3.475694 1.515654 4.343484 2.575597 4.581934 0.000000 1.769071 7.850363 3.753079 3.065757 3.679907 3.728607 3.584659 5.341281 2.593594 4.350858 3.274030 3.781124 1.399971 5.773188 0.000000 4.045577 9.025902 2.738930 3.597768 3.633263 3.459351 3.611306 4.344149 2.533397 3.437474 3.527685 3.756156 1.399506 4.832586 2.383736 0.000000 2.683199 6.649582 4.866156 4.402300 2.429701 4.705844 4.248266 5.950791 3.874278 5.415080 4.533617 4.924847 2.444142 6.898021 1.390800 2.773589 0.000000 4.539743 8.019476 4.121688 4.793146 2.360630 4.483823 4.260764 5.050990 3.831090 4.703920 4.716698 4.908357 2.441909 6.122168 2.773028 1.387977 2.416758 0.000000 3.991781 6.753681 5.003077 5.110945 1.378648 5.011545 4.535989 5.806812 4.348559 5.553805 5.120357 5.395772 2.813786 7.039877 2.398214 2.396017 1.392593 1.390965 0.000000 5.584297 11.150993 3.160624 4.548579 6.897261 1.345838 2.211110 1.325096 3.297417 4.590749 2.523562 5.321629 3.837273 5.097327 4.823417 3.930294 5.696657 4.943217 5.733309 0.000000 5.465651 9.518526 4.616167 5.587210 5.998134 2.094964 1.320765 1.362231 4.279176 6.045842 3.491256 6.513970 4.130070 6.875821 4.638058 4.113239 5.100078 4.609598 5.071618 2.102653 0.000000 5.346416 4.522659 7.361549 7.253644 1.389001 6.903297 6.075937 7.471182 6.582263 7.928691 7.131247 7.631660 5.070471 9.423942 4.255483 4.762320 2.884411 3.600034 2.396655 7.664540 6.484673 0.000000 5.324459 4.025469 7.577608 7.471612 2.424326 6.564458 5.531076 7.015364 6.700400 8.355039 6.947020 8.080519 5.288065 9.808227 4.427265 5.121107 3.213382 4.125153 3.002164 7.348467 5.877717 1.393444 0.000000 6.157950 4.026074 8.455511 8.176689 2.376134 8.201854 7.411900 8.849935 7.663507 8.866345 8.312956 8.448201 6.152003 10.378521 5.244386 5.882880 3.858172 4.703168 3.496864 9.000394 7.867722 1.390018 2.424391 0.000000 6.116555 2.731188 8.840718 8.566348 3.685000 7.633973 6.509769 8.081820 7.873897 9.629265 8.001767 9.253578 6.515935 11.080390 5.524102 6.469296 4.347736 5.510214 4.338450 8.468583 6.857553 2.405039 1.391614 2.796476 0.000000 6.863623 2.731329 9.610069 9.195672 3.655734 9.087209 8.174737 9.721992 8.715337 10.082245 9.220235 9.583423 7.241369 11.594426 6.205944 7.092564 4.850924 5.958949 4.698989 9.941774 8.629601 2.405767 2.799238 1.393522 2.428984 0.000000 6.828098 1.767156 9.763072 9.353103 4.142730 8.819467 7.765105 9.365864 8.790072 10.407210 9.064185 9.929626 7.379650 11.895903 6.307077 7.324001 5.033723 6.275626 5.017214 9.688636 8.172055 2.755509 2.401111 2.399597 1.392378 1.390670 0.000000 5.538484 11.923879 2.075595 3.165483 6.406916 4.907807 5.809126 6.000428 2.976038 1.093503 4.342127 2.182516 3.341547 2.161713 4.522220 3.207985 5.361354 4.298301 5.261542 5.056862 6.350706 7.624079 8.191571 8.502482 9.512681 9.786918 10.221990 0.000000 2.782071 9.953817 3.333245 2.629451 6.468355 2.066595 2.560155 4.224422 2.170486 4.365601 1.086871 4.014567 2.857789 5.198830 3.084943 4.031872 4.330005 5.051986 5.164393 3.331834 3.797426 6.944734 6.657866 8.077024 7.581942 8.862533 8.624464 5.130648 0.000000 4.277149 11.559520 2.550304 2.600759 7.505252 2.081829 3.281117 3.978261 2.139378 3.589139 1.089300 3.691736 3.478126 3.973027 4.269237 4.378889 5.573271 5.653435 6.149462 2.739313 4.146474 8.208956 8.035431 9.378802 9.080788 10.296283 10.144699 4.512978 1.776820 0.000000 4.734665 12.352807 3.192885 2.051139 7.672164 5.500272 6.468043 7.302043 3.171865 2.213191 4.262631 1.089505 4.055634 2.650424 4.702530 4.845635 5.863595 5.983780 6.418791 6.109428 7.424623 8.595940 9.053760 9.347647 10.182892 10.452474 10.817215 2.899615 4.625274 4.160711 0.000000 3.951601 10.886303 2.984234 2.083823 6.002637 5.210458 5.907411 6.901361 2.748410 2.197357 4.192272 1.094291 2.919482 3.418399 3.462033 3.541583 4.395339 4.464377 4.824628 5.906352 6.839185 6.972348 7.569212 7.669780 8.735858 8.829917 9.293063 2.343209 4.516423 4.526534 1.786196 0.000000 6.932104 14.128389 3.366306 3.948124 8.819241 6.148297 7.331902 7.344841 4.326203 2.150466 5.318286 2.892830 5.308337 1.093960 6.416816 5.525308 7.485307 6.728459 7.615509 6.178210 7.915498 9.974862 10.474615 10.830477 11.748850 12.073224 12.476322 2.486072 6.100725 4.965893 2.678567 3.567892 0.000000 6.223353 13.781609 2.692833 3.171743 8.818920 4.956255 6.241530 6.303046 3.497386 2.156548 4.053259 2.776750 4.841805 1.093790 5.942726 5.337259 7.187564 6.688381 7.501251 5.027736 6.878179 9.852486 10.123276 10.839190 11.338555 11.988947 12.199206 3.068793 4.832881 3.455559 2.633289 3.800687 1.778828 0.000000 7.024728 13.928007 2.651688 4.135640 8.552599 5.148941 6.383284 5.957576 3.954555 2.157138 4.673360 3.511048 4.991851 1.093137 6.297393 5.003978 7.355672 6.267876 7.334352 4.857375 6.733927 9.730065 10.079036 10.747736 11.387172 11.988698 12.261481 2.514786 5.647452 4.281460 3.723780 4.280581 1.772584 1.778596 0.000000 4.911115 10.005055 2.318371 3.825708 4.495432 3.480998 3.897497 4.062629 2.691472 3.033884 3.664614 3.792229 2.136966 4.257656 3.364109 1.081642 3.855186 2.136788 3.374766 3.595046 4.177707 5.694674 6.045395 6.816569 7.410056 8.055948 8.294719 2.705165 4.407694 4.323130 4.845067 3.760190 4.983140 4.864597 4.232546 0.000000 2.783077 5.826597 5.840416 5.097409 2.696472 5.501490 4.916705 6.786172 4.741518 6.344494 5.276374 5.683059 3.418275 7.817567 2.149312 3.854837 1.081286 3.399544 2.155819 6.576142 5.809682 2.634910 2.890727 3.379334 3.767666 4.162648 4.306498 6.328915 4.882795 6.309096 6.534245 5.104506 8.369180 8.047896 8.338876 4.936443 0.000000 5.622274 8.328284 4.729627 5.702539 2.567808 5.168218 4.937196 5.338601 4.691021 5.258624 5.563645 5.673461 3.424269 6.588666 3.856087 2.158290 3.394193 1.083113 2.144361 5.393057 5.028585 3.879660 4.481792 4.910428 5.860875 6.196711 6.577919 4.688643 5.996839 6.445862 6.741275 5.224668 7.155670 7.260833 6.591742 2.478856 4.289914 0.000000 6.154554 12.130111 2.939465 4.567271 7.621302 2.131556 3.237136 2.155091 3.458993 4.239611 2.848091 5.164055 4.287524 4.447718 5.429087 4.358494 6.401938 5.502361 6.419373 1.078445 3.160709 8.491460 8.281911 9.797600 9.445003 10.804423 10.629203 4.759487 3.808606 2.695654 5.843826 5.876538 5.531188 4.347687 4.075461 3.813260 7.328625 5.899741 0.000000 6.015058 9.005904 5.605499 6.515218 5.966966 3.136107 2.101282 2.155208 5.216156 7.009809 4.478710 7.441997 4.849845 7.900074 5.165191 4.717935 5.375799 4.929482 5.248461 3.144657 1.079442 6.293042 5.526034 7.672722 6.391599 8.322362 7.748274 7.235539 4.649998 5.182883 8.383943 7.676199 8.924378 7.939678 7.743017 4.871461 5.975417 5.242705 4.174417 0.000000 5.029316 4.883951 6.929907 6.989746 2.670845 5.655906 4.557042 5.987539 6.084850 7.847533 6.181845 7.690403 4.758634 9.246256 4.056631 4.586729 3.064537 3.740586 2.847855 6.388117 4.825606 2.152597 1.083349 3.403080 2.152851 3.882542 3.388172 7.751485 5.940049 7.259607 8.690810 7.308180 9.991876 9.519434 9.452694 5.448674 3.013009 4.136939 7.355411 4.444126 0.000000 6.491903 4.890129 8.531062 8.260901 2.584117 8.639891 7.983746 9.339544 7.834092 8.775136 8.658402 8.351491 6.326541 10.279875 5.509425 5.980217 4.170606 4.788968 3.705824 9.405202 8.460755 2.143139 3.399476 1.083284 3.879616 2.159029 3.389559 8.313358 8.495208 9.692704 9.216226 7.482382 10.632792 10.815854 10.667741 6.864035 3.801296 4.914324 10.120932 8.354504 4.287733 0.000000 6.442265 2.869706 9.223157 8.957358 4.569602 7.688419 6.466222 8.036908 8.220810 10.125258 8.147789 9.771264 6.966826 11.531009 5.996803 6.995905 4.971585 6.149719 5.062263 8.511406 6.749986 3.389853 2.150947 3.879100 1.082644 3.408178 2.154940 10.092703 7.668240 9.201715 10.693396 9.348881 12.264847 11.713999 11.811375 7.904127 4.417866 6.524799 9.535189 6.177264 2.484735 4.962256 0.000000 7.655319 2.872107 10.494557 9.997166 4.526726 10.103771 9.222959 10.782719 9.603683 10.874538 10.172236 10.314757 8.133597 12.390144 7.076119 7.991964 5.733625 6.848955 5.601083 10.973680 9.701998 3.390011 3.881909 2.153297 3.409042 1.082684 2.154287 10.543620 9.798881 11.238192 11.140025 9.499890 12.806843 12.805710 12.819014 8.951259 5.002574 7.051980 11.815591 9.404564 4.965221 2.494542 4.300760 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3219198 0.0789651 0.0737629 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= 1.11D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 9.24D-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= 720 720 720 720 720 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97437378779 -2044.97437378802 -0.000000000225 -2044.97437379 2 2.038184491812e+03 -1.029366920076e+04 3.467926630160e+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. PT1962.100S Wed Jul 21 04:49:51 2021 GINC-CIBELES2-327 PAULAPLA 21-Jul-2021 0 Wavefunction difenoconazole_RS CONF27 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9743738 RMSD=5.507e-09 Dipole=1.6829557,1.7304426,-0.8170126 Quadrupole=9.2004347,-5.4641503,-3.7362843,8.6127311,0.7824621,-8.2163458 PG=C01 [X(C19H17Cl2N3O3)] 0 0.7113380742 1.1429318448 2.3414400347 0 -7.2491288257 0.2062441718 0.9713277623 0 4.0241024508 -0.0599437984 -0.6039500469 0 3.5520366523 1.2379156933 1.1693450786 0 -2.1106735295 0.7371601357 -1.8990251701 0 2.6841477378 -2.3055708864 0.7111128428 0 1.3922593954 -2.7170263628 0.8271469263 0 2.5244297 -4.0548904748 -0.5964049419 0 3.0794680222 0.1239385585 0.4377089583 0 4.6151491867 1.2293397823 -0.9239725647 0 3.1580117524 -1.0987200209 1.3660551327 0 4.0652027947 2.1503092865 0.1842808897 0 1.6726113253 0.3458668119 -0.1394615929 0 6.1237364226 1.0837939214 -0.9376294718 0 0.5732534794 0.7665681298 0.6183921256 0 1.4341050116 0.0547236693 -1.487411424 0 -0.6978099868 0.9033459284 0.0706566663 0 0.1751497544 0.1700815578 -2.0603016531 0 -0.890953811 0.592314291 -1.2729470987 0 3.3382043913 -3.1110709194 -0.1460098019 0 1.3484555462 -3.7680362522 0.0284728703 0 -3.2853116254 0.6074512472 -1.1691460012 0 -3.5363393462 -0.527289246 -0.4003586997 0 -4.2350068435 1.6144834582 -1.2960951498 0 -4.7543956897 -0.6492315728 0.2615015866 0 -5.4597484804 1.4919908011 -0.6427141282 0 -5.7020341925 0.3626298754 0.1317556231 0 4.2453976625 1.542706737 -1.9041933796 0 2.5547856066 -0.9389683063 2.2559354209 0 4.2000404887 -1.2339021867 1.6532429192 0 4.8334756241 2.7571358378 0.6623395572 0 3.2615519339 2.7946542167 -0.1850935081 0 6.5872295684 2.0313078557 -1.2276985167 0 6.4890171972 0.8017906238 0.0540463482 0 6.4282456967 0.3187659106 -1.6566249983 0 2.2621544719 -0.2872746783 -2.0934815587 0 -1.5222065473 1.240164675 0.6839290964 0 0.0089678222 -0.0689957079 -3.1035460577 0 4.3768153661 -2.9710650943 -0.4004285089 0 0.4466266089 -4.3463265805 -0.103736716 0 -2.7869492725 -1.305094027 -0.3162229999 0 -4.0144371698 2.4845384088 -1.9026076034 0 -4.9630413325 -1.525010507 0.8628308433 0 -6.2078898494 2.2692409299 -0.7342109254 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 CONF27 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 2742.6403008567 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 -0.0525780519 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.131643 0.000000 4.593108 11.385873 0.000000 3.074475 10.852130 2.247635 0.000000 5.109789 5.909697 6.320449 6.460026 0.000000 4.294428 10.249239 2.927065 3.676888 6.249907 0.000000 4.201906 9.123590 4.004338 4.519215 5.624407 1.360785 0.000000 6.239839 10.776711 4.267162 5.673416 6.792993 2.189802 2.257917 0.000000 3.204774 10.342700 1.418168 1.414057 5.724853 2.476599 3.327073 4.340515 0.000000 5.090199 12.058191 1.453961 2.347820 6.813931 4.347167 5.387694 5.692231 2.331181 0.000000 3.458698 10.496062 2.389579 2.377776 6.464538 1.452579 2.455039 3.604389 1.537169 3.575939 0.000000 4.112974 11.507082 2.346959 1.437412 6.669228 4.694649 5.590068 6.441115 2.267615 1.542353 3.574322 0.000000 2.777451 8.991707 2.431037 2.457838 4.190754 2.962567 3.224011 4.505669 1.536758 3.170885 2.561216 3.014186 0.000000 6.328495 13.536903 2.414113 3.328173 8.297587 5.102638 6.320407 6.283114 3.475694 1.515654 4.343484 2.575597 4.581934 0.000000 1.769071 7.850363 3.753079 3.065757 3.679907 3.728607 3.584659 5.341281 2.593594 4.350858 3.274030 3.781124 1.399971 5.773188 0.000000 4.045577 9.025902 2.738930 3.597768 3.633263 3.459351 3.611306 4.344149 2.533397 3.437474 3.527685 3.756156 1.399506 4.832586 2.383736 0.000000 2.683199 6.649582 4.866156 4.402300 2.429701 4.705844 4.248266 5.950791 3.874278 5.415080 4.533617 4.924847 2.444142 6.898021 1.390800 2.773589 0.000000 4.539743 8.019476 4.121688 4.793146 2.360630 4.483823 4.260764 5.050990 3.831090 4.703920 4.716698 4.908357 2.441909 6.122168 2.773028 1.387977 2.416758 0.000000 3.991781 6.753681 5.003077 5.110945 1.378648 5.011545 4.535989 5.806812 4.348559 5.553805 5.120357 5.395772 2.813786 7.039877 2.398214 2.396017 1.392593 1.390965 0.000000 5.584297 11.150993 3.160624 4.548579 6.897261 1.345838 2.211110 1.325096 3.297417 4.590749 2.523562 5.321629 3.837273 5.097327 4.823417 3.930294 5.696657 4.943217 5.733309 0.000000 5.465651 9.518526 4.616167 5.587210 5.998134 2.094964 1.320765 1.362231 4.279176 6.045842 3.491256 6.513970 4.130070 6.875821 4.638058 4.113239 5.100078 4.609598 5.071618 2.102653 0.000000 5.346416 4.522659 7.361549 7.253644 1.389001 6.903297 6.075937 7.471182 6.582263 7.928691 7.131247 7.631660 5.070471 9.423942 4.255483 4.762320 2.884411 3.600034 2.396655 7.664540 6.484673 0.000000 5.324459 4.025469 7.577608 7.471612 2.424326 6.564458 5.531076 7.015364 6.700400 8.355039 6.947020 8.080519 5.288065 9.808227 4.427265 5.121107 3.213382 4.125153 3.002164 7.348467 5.877717 1.393444 0.000000 6.157950 4.026074 8.455511 8.176689 2.376134 8.201854 7.411900 8.849935 7.663507 8.866345 8.312956 8.448201 6.152003 10.378521 5.244386 5.882880 3.858172 4.703168 3.496864 9.000394 7.867722 1.390018 2.424391 0.000000 6.116555 2.731188 8.840718 8.566348 3.685000 7.633973 6.509769 8.081820 7.873897 9.629265 8.001767 9.253578 6.515935 11.080390 5.524102 6.469296 4.347736 5.510214 4.338450 8.468583 6.857553 2.405039 1.391614 2.796476 0.000000 6.863623 2.731329 9.610069 9.195672 3.655734 9.087209 8.174737 9.721992 8.715337 10.082245 9.220235 9.583423 7.241369 11.594426 6.205944 7.092564 4.850924 5.958949 4.698989 9.941774 8.629601 2.405767 2.799238 1.393522 2.428984 0.000000 6.828098 1.767156 9.763072 9.353103 4.142730 8.819467 7.765105 9.365864 8.790072 10.407210 9.064185 9.929626 7.379650 11.895903 6.307077 7.324001 5.033723 6.275626 5.017214 9.688636 8.172055 2.755509 2.401111 2.399597 1.392378 1.390670 0.000000 5.538484 11.923879 2.075595 3.165483 6.406916 4.907807 5.809126 6.000428 2.976038 1.093503 4.342127 2.182516 3.341547 2.161713 4.522220 3.207985 5.361354 4.298301 5.261542 5.056862 6.350706 7.624079 8.191571 8.502482 9.512681 9.786918 10.221990 0.000000 2.782071 9.953817 3.333245 2.629451 6.468355 2.066595 2.560155 4.224422 2.170486 4.365601 1.086871 4.014567 2.857789 5.198830 3.084943 4.031872 4.330005 5.051986 5.164393 3.331834 3.797426 6.944734 6.657866 8.077024 7.581942 8.862533 8.624464 5.130648 0.000000 4.277149 11.559520 2.550304 2.600759 7.505252 2.081829 3.281117 3.978261 2.139378 3.589139 1.089300 3.691736 3.478126 3.973027 4.269237 4.378889 5.573271 5.653435 6.149462 2.739313 4.146474 8.208956 8.035431 9.378802 9.080788 10.296283 10.144699 4.512978 1.776820 0.000000 4.734665 12.352807 3.192885 2.051139 7.672164 5.500272 6.468043 7.302043 3.171865 2.213191 4.262631 1.089505 4.055634 2.650424 4.702530 4.845635 5.863595 5.983780 6.418791 6.109428 7.424623 8.595940 9.053760 9.347647 10.182892 10.452474 10.817215 2.899615 4.625274 4.160711 0.000000 3.951601 10.886303 2.984234 2.083823 6.002637 5.210458 5.907411 6.901361 2.748410 2.197357 4.192272 1.094291 2.919482 3.418399 3.462033 3.541583 4.395339 4.464377 4.824628 5.906352 6.839185 6.972348 7.569212 7.669780 8.735858 8.829917 9.293063 2.343209 4.516423 4.526534 1.786196 0.000000 6.932104 14.128389 3.366306 3.948124 8.819241 6.148297 7.331902 7.344841 4.326203 2.150466 5.318286 2.892830 5.308337 1.093960 6.416816 5.525308 7.485307 6.728459 7.615509 6.178210 7.915498 9.974862 10.474615 10.830477 11.748850 12.073224 12.476322 2.486072 6.100725 4.965893 2.678567 3.567892 0.000000 6.223353 13.781609 2.692833 3.171743 8.818920 4.956255 6.241530 6.303046 3.497386 2.156548 4.053259 2.776750 4.841805 1.093790 5.942726 5.337259 7.187564 6.688381 7.501251 5.027736 6.878179 9.852486 10.123276 10.839190 11.338555 11.988947 12.199206 3.068793 4.832881 3.455559 2.633289 3.800687 1.778828 0.000000 7.024728 13.928007 2.651688 4.135640 8.552599 5.148941 6.383284 5.957576 3.954555 2.157138 4.673360 3.511048 4.991851 1.093137 6.297393 5.003978 7.355672 6.267876 7.334352 4.857375 6.733927 9.730065 10.079036 10.747736 11.387172 11.988698 12.261481 2.514786 5.647452 4.281460 3.723780 4.280581 1.772584 1.778596 0.000000 4.911115 10.005055 2.318371 3.825708 4.495432 3.480998 3.897497 4.062629 2.691472 3.033884 3.664614 3.792229 2.136966 4.257656 3.364109 1.081642 3.855186 2.136788 3.374766 3.595046 4.177707 5.694674 6.045395 6.816569 7.410056 8.055948 8.294719 2.705165 4.407694 4.323130 4.845067 3.760190 4.983140 4.864597 4.232546 0.000000 2.783077 5.826597 5.840416 5.097409 2.696472 5.501490 4.916705 6.786172 4.741518 6.344494 5.276374 5.683059 3.418275 7.817567 2.149312 3.854837 1.081286 3.399544 2.155819 6.576142 5.809682 2.634910 2.890727 3.379334 3.767666 4.162648 4.306498 6.328915 4.882795 6.309096 6.534245 5.104506 8.369180 8.047896 8.338876 4.936443 0.000000 5.622274 8.328284 4.729627 5.702539 2.567808 5.168218 4.937196 5.338601 4.691021 5.258624 5.563645 5.673461 3.424269 6.588666 3.856087 2.158290 3.394193 1.083113 2.144361 5.393057 5.028585 3.879660 4.481792 4.910428 5.860875 6.196711 6.577919 4.688643 5.996839 6.445862 6.741275 5.224668 7.155670 7.260833 6.591742 2.478856 4.289914 0.000000 6.154554 12.130111 2.939465 4.567271 7.621302 2.131556 3.237136 2.155091 3.458993 4.239611 2.848091 5.164055 4.287524 4.447718 5.429087 4.358494 6.401938 5.502361 6.419373 1.078445 3.160709 8.491460 8.281911 9.797600 9.445003 10.804423 10.629203 4.759487 3.808606 2.695654 5.843826 5.876538 5.531188 4.347687 4.075461 3.813260 7.328625 5.899741 0.000000 6.015058 9.005904 5.605499 6.515218 5.966966 3.136107 2.101282 2.155208 5.216156 7.009809 4.478710 7.441997 4.849845 7.900074 5.165191 4.717935 5.375799 4.929482 5.248461 3.144657 1.079442 6.293042 5.526034 7.672722 6.391599 8.322362 7.748274 7.235539 4.649998 5.182883 8.383943 7.676199 8.924378 7.939678 7.743017 4.871461 5.975417 5.242705 4.174417 0.000000 5.029316 4.883951 6.929907 6.989746 2.670845 5.655906 4.557042 5.987539 6.084850 7.847533 6.181845 7.690403 4.758634 9.246256 4.056631 4.586729 3.064537 3.740586 2.847855 6.388117 4.825606 2.152597 1.083349 3.403080 2.152851 3.882542 3.388172 7.751485 5.940049 7.259607 8.690810 7.308180 9.991876 9.519434 9.452694 5.448674 3.013009 4.136939 7.355411 4.444126 0.000000 6.491903 4.890129 8.531062 8.260901 2.584117 8.639891 7.983746 9.339544 7.834092 8.775136 8.658402 8.351491 6.326541 10.279875 5.509425 5.980217 4.170606 4.788968 3.705824 9.405202 8.460755 2.143139 3.399476 1.083284 3.879616 2.159029 3.389559 8.313358 8.495208 9.692704 9.216226 7.482382 10.632792 10.815854 10.667741 6.864035 3.801296 4.914324 10.120932 8.354504 4.287733 0.000000 6.442265 2.869706 9.223157 8.957358 4.569602 7.688419 6.466222 8.036908 8.220810 10.125258 8.147789 9.771264 6.966826 11.531009 5.996803 6.995905 4.971585 6.149719 5.062263 8.511406 6.749986 3.389853 2.150947 3.879100 1.082644 3.408178 2.154940 10.092703 7.668240 9.201715 10.693396 9.348881 12.264847 11.713999 11.811375 7.904127 4.417866 6.524799 9.535189 6.177264 2.484735 4.962256 0.000000 7.655319 2.872107 10.494557 9.997166 4.526726 10.103771 9.222959 10.782719 9.603683 10.874538 10.172236 10.314757 8.133597 12.390144 7.076119 7.991964 5.733625 6.848955 5.601083 10.973680 9.701998 3.390011 3.881909 2.153297 3.409042 1.082684 2.154287 10.543620 9.798881 11.238192 11.140025 9.499890 12.806843 12.805710 12.819014 8.951259 5.002574 7.051980 11.815591 9.404564 4.965221 2.494542 4.300760 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3219198 0.0789651 0.0737629 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= 1.11D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 9.24D-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= 720 720 720 720 720 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97437378780 -2044.97437379 1 2.038184491020e+03 -1.029366920891e+04 3.467926639096e+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 4.6410 267.15 0.0257 0.000 103 107 0.12913 104 107 -0.10620 105 106 0.66345 -2044.80382142 2 Singlet-A 4.9149 252.26 0.3909 0.000 103 106 -0.11292 105 107 0.66133 105 108 -0.16002 3 Singlet-A 4.9963 248.15 0.0528 0.000 101 107 0.18509 103 106 0.11031 103 109 0.12285 104 106 0.20506 104 107 0.18805 104 109 -0.12116 105 107 0.19699 105 108 0.53424 4 Singlet-A 5.2828 234.69 0.0016 0.000 103 106 0.14133 104 106 0.53711 104 107 0.11055 105 108 -0.30840 105 109 -0.26445 5 Singlet-A 5.3711 230.84 0.0075 0.000 103 106 0.15358 103 107 -0.18750 104 106 0.19794 104 107 -0.17626 105 108 -0.13180 105 109 0.56592 6 Singlet-A 5.4765 226.39 0.0332 0.000 101 107 -0.11205 103 106 0.14083 103 107 -0.19635 103 108 -0.19732 104 106 -0.14247 104 107 0.41071 104 108 -0.33704 105 106 0.18263 105 108 -0.14014 7 Singlet-A 5.5774 222.30 0.1385 0.000 103 106 -0.41155 103 107 -0.19958 103 108 -0.10728 104 106 0.19100 104 108 -0.14136 105 110 0.41361 8 Singlet-A 5.5917 221.73 0.0758 0.000 103 106 0.32237 103 107 0.14933 104 106 -0.14205 104 110 -0.11467 105 110 0.54405 9 Singlet-A 5.6866 218.03 0.0095 0.000 101 106 -0.17450 102 106 -0.10036 103 106 -0.22014 103 107 0.14963 104 107 0.39852 104 108 0.33947 104 109 0.17751 105 109 0.17436 105 111 -0.13181 10 Singlet-A 5.7176 216.85 0.0050 0.000 104 108 0.11066 104 111 0.11778 104 113 0.13189 105 111 0.57030 105 113 0.27287 PT61295.800S Wed Jul 21 05:53:57 2021 GINC-CIBELES2-327 PAULAPLA 21-Jul-2021 0 Electronic spectrum difenoconazole_RS CONF27 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9743738 RMSD=8.484e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 0.7113380742 1.1429318448 2.3414400347 0 -7.2491288257 0.2062441718 0.9713277623 0 4.0241024508 -0.0599437984 -0.6039500469 0 3.5520366523 1.2379156933 1.1693450786 0 -2.1106735295 0.7371601357 -1.8990251701 0 2.6841477378 -2.3055708864 0.7111128428 0 1.3922593954 -2.7170263628 0.8271469263 0 2.5244297 -4.0548904748 -0.5964049419 0 3.0794680222 0.1239385585 0.4377089583 0 4.6151491867 1.2293397823 -0.9239725647 0 3.1580117524 -1.0987200209 1.3660551327 0 4.0652027947 2.1503092865 0.1842808897 0 1.6726113253 0.3458668119 -0.1394615929 0 6.1237364226 1.0837939214 -0.9376294718 0 0.5732534794 0.7665681298 0.6183921256 0 1.4341050116 0.0547236693 -1.487411424 0 -0.6978099868 0.9033459284 0.0706566663 0 0.1751497544 0.1700815578 -2.0603016531 0 -0.890953811 0.592314291 -1.2729470987 0 3.3382043913 -3.1110709194 -0.1460098019 0 1.3484555462 -3.7680362522 0.0284728703 0 -3.2853116254 0.6074512472 -1.1691460012 0 -3.5363393462 -0.527289246 -0.4003586997 0 -4.2350068435 1.6144834582 -1.2960951498 0 -4.7543956897 -0.6492315728 0.2615015866 0 -5.4597484804 1.4919908011 -0.6427141282 0 -5.7020341925 0.3626298754 0.1317556231 0 4.2453976625 1.542706737 -1.9041933796 0 2.5547856066 -0.9389683063 2.2559354209 0 4.2000404887 -1.2339021867 1.6532429192 0 4.8334756241 2.7571358378 0.6623395572 0 3.2615519339 2.7946542167 -0.1850935081 0 6.5872295684 2.0313078557 -1.2276985167 0 6.4890171972 0.8017906238 0.0540463482 0 6.4282456967 0.3187659106 -1.6566249983 0 2.2621544719 -0.2872746783 -2.0934815587 0 -1.5222065473 1.240164675 0.6839290964 0 0.0089678222 -0.0689957079 -3.1035460577 0 4.3768153661 -2.9710650943 -0.4004285089 0 0.4466266089 -4.3463265805 -0.103736716 0 -2.7869492725 -1.305094027 -0.3162229999 0 -4.0144371698 2.4845384088 -1.9026076034 0 -4.9630413325 -1.525010507 0.8628308433 0 -6.2078898494 2.2692409299 -0.7342109254 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 CONF27 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 2742.6403008567 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 -0.0525780519 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.131643 0.000000 4.593108 11.385873 0.000000 3.074475 10.852130 2.247635 0.000000 5.109789 5.909697 6.320449 6.460026 0.000000 4.294428 10.249239 2.927065 3.676888 6.249907 0.000000 4.201906 9.123590 4.004338 4.519215 5.624407 1.360785 0.000000 6.239839 10.776711 4.267162 5.673416 6.792993 2.189802 2.257917 0.000000 3.204774 10.342700 1.418168 1.414057 5.724853 2.476599 3.327073 4.340515 0.000000 5.090199 12.058191 1.453961 2.347820 6.813931 4.347167 5.387694 5.692231 2.331181 0.000000 3.458698 10.496062 2.389579 2.377776 6.464538 1.452579 2.455039 3.604389 1.537169 3.575939 0.000000 4.112974 11.507082 2.346959 1.437412 6.669228 4.694649 5.590068 6.441115 2.267615 1.542353 3.574322 0.000000 2.777451 8.991707 2.431037 2.457838 4.190754 2.962567 3.224011 4.505669 1.536758 3.170885 2.561216 3.014186 0.000000 6.328495 13.536903 2.414113 3.328173 8.297587 5.102638 6.320407 6.283114 3.475694 1.515654 4.343484 2.575597 4.581934 0.000000 1.769071 7.850363 3.753079 3.065757 3.679907 3.728607 3.584659 5.341281 2.593594 4.350858 3.274030 3.781124 1.399971 5.773188 0.000000 4.045577 9.025902 2.738930 3.597768 3.633263 3.459351 3.611306 4.344149 2.533397 3.437474 3.527685 3.756156 1.399506 4.832586 2.383736 0.000000 2.683199 6.649582 4.866156 4.402300 2.429701 4.705844 4.248266 5.950791 3.874278 5.415080 4.533617 4.924847 2.444142 6.898021 1.390800 2.773589 0.000000 4.539743 8.019476 4.121688 4.793146 2.360630 4.483823 4.260764 5.050990 3.831090 4.703920 4.716698 4.908357 2.441909 6.122168 2.773028 1.387977 2.416758 0.000000 3.991781 6.753681 5.003077 5.110945 1.378648 5.011545 4.535989 5.806812 4.348559 5.553805 5.120357 5.395772 2.813786 7.039877 2.398214 2.396017 1.392593 1.390965 0.000000 5.584297 11.150993 3.160624 4.548579 6.897261 1.345838 2.211110 1.325096 3.297417 4.590749 2.523562 5.321629 3.837273 5.097327 4.823417 3.930294 5.696657 4.943217 5.733309 0.000000 5.465651 9.518526 4.616167 5.587210 5.998134 2.094964 1.320765 1.362231 4.279176 6.045842 3.491256 6.513970 4.130070 6.875821 4.638058 4.113239 5.100078 4.609598 5.071618 2.102653 0.000000 5.346416 4.522659 7.361549 7.253644 1.389001 6.903297 6.075937 7.471182 6.582263 7.928691 7.131247 7.631660 5.070471 9.423942 4.255483 4.762320 2.884411 3.600034 2.396655 7.664540 6.484673 0.000000 5.324459 4.025469 7.577608 7.471612 2.424326 6.564458 5.531076 7.015364 6.700400 8.355039 6.947020 8.080519 5.288065 9.808227 4.427265 5.121107 3.213382 4.125153 3.002164 7.348467 5.877717 1.393444 0.000000 6.157950 4.026074 8.455511 8.176689 2.376134 8.201854 7.411900 8.849935 7.663507 8.866345 8.312956 8.448201 6.152003 10.378521 5.244386 5.882880 3.858172 4.703168 3.496864 9.000394 7.867722 1.390018 2.424391 0.000000 6.116555 2.731188 8.840718 8.566348 3.685000 7.633973 6.509769 8.081820 7.873897 9.629265 8.001767 9.253578 6.515935 11.080390 5.524102 6.469296 4.347736 5.510214 4.338450 8.468583 6.857553 2.405039 1.391614 2.796476 0.000000 6.863623 2.731329 9.610069 9.195672 3.655734 9.087209 8.174737 9.721992 8.715337 10.082245 9.220235 9.583423 7.241369 11.594426 6.205944 7.092564 4.850924 5.958949 4.698989 9.941774 8.629601 2.405767 2.799238 1.393522 2.428984 0.000000 6.828098 1.767156 9.763072 9.353103 4.142730 8.819467 7.765105 9.365864 8.790072 10.407210 9.064185 9.929626 7.379650 11.895903 6.307077 7.324001 5.033723 6.275626 5.017214 9.688636 8.172055 2.755509 2.401111 2.399597 1.392378 1.390670 0.000000 5.538484 11.923879 2.075595 3.165483 6.406916 4.907807 5.809126 6.000428 2.976038 1.093503 4.342127 2.182516 3.341547 2.161713 4.522220 3.207985 5.361354 4.298301 5.261542 5.056862 6.350706 7.624079 8.191571 8.502482 9.512681 9.786918 10.221990 0.000000 2.782071 9.953817 3.333245 2.629451 6.468355 2.066595 2.560155 4.224422 2.170486 4.365601 1.086871 4.014567 2.857789 5.198830 3.084943 4.031872 4.330005 5.051986 5.164393 3.331834 3.797426 6.944734 6.657866 8.077024 7.581942 8.862533 8.624464 5.130648 0.000000 4.277149 11.559520 2.550304 2.600759 7.505252 2.081829 3.281117 3.978261 2.139378 3.589139 1.089300 3.691736 3.478126 3.973027 4.269237 4.378889 5.573271 5.653435 6.149462 2.739313 4.146474 8.208956 8.035431 9.378802 9.080788 10.296283 10.144699 4.512978 1.776820 0.000000 4.734665 12.352807 3.192885 2.051139 7.672164 5.500272 6.468043 7.302043 3.171865 2.213191 4.262631 1.089505 4.055634 2.650424 4.702530 4.845635 5.863595 5.983780 6.418791 6.109428 7.424623 8.595940 9.053760 9.347647 10.182892 10.452474 10.817215 2.899615 4.625274 4.160711 0.000000 3.951601 10.886303 2.984234 2.083823 6.002637 5.210458 5.907411 6.901361 2.748410 2.197357 4.192272 1.094291 2.919482 3.418399 3.462033 3.541583 4.395339 4.464377 4.824628 5.906352 6.839185 6.972348 7.569212 7.669780 8.735858 8.829917 9.293063 2.343209 4.516423 4.526534 1.786196 0.000000 6.932104 14.128389 3.366306 3.948124 8.819241 6.148297 7.331902 7.344841 4.326203 2.150466 5.318286 2.892830 5.308337 1.093960 6.416816 5.525308 7.485307 6.728459 7.615509 6.178210 7.915498 9.974862 10.474615 10.830477 11.748850 12.073224 12.476322 2.486072 6.100725 4.965893 2.678567 3.567892 0.000000 6.223353 13.781609 2.692833 3.171743 8.818920 4.956255 6.241530 6.303046 3.497386 2.156548 4.053259 2.776750 4.841805 1.093790 5.942726 5.337259 7.187564 6.688381 7.501251 5.027736 6.878179 9.852486 10.123276 10.839190 11.338555 11.988947 12.199206 3.068793 4.832881 3.455559 2.633289 3.800687 1.778828 0.000000 7.024728 13.928007 2.651688 4.135640 8.552599 5.148941 6.383284 5.957576 3.954555 2.157138 4.673360 3.511048 4.991851 1.093137 6.297393 5.003978 7.355672 6.267876 7.334352 4.857375 6.733927 9.730065 10.079036 10.747736 11.387172 11.988698 12.261481 2.514786 5.647452 4.281460 3.723780 4.280581 1.772584 1.778596 0.000000 4.911115 10.005055 2.318371 3.825708 4.495432 3.480998 3.897497 4.062629 2.691472 3.033884 3.664614 3.792229 2.136966 4.257656 3.364109 1.081642 3.855186 2.136788 3.374766 3.595046 4.177707 5.694674 6.045395 6.816569 7.410056 8.055948 8.294719 2.705165 4.407694 4.323130 4.845067 3.760190 4.983140 4.864597 4.232546 0.000000 2.783077 5.826597 5.840416 5.097409 2.696472 5.501490 4.916705 6.786172 4.741518 6.344494 5.276374 5.683059 3.418275 7.817567 2.149312 3.854837 1.081286 3.399544 2.155819 6.576142 5.809682 2.634910 2.890727 3.379334 3.767666 4.162648 4.306498 6.328915 4.882795 6.309096 6.534245 5.104506 8.369180 8.047896 8.338876 4.936443 0.000000 5.622274 8.328284 4.729627 5.702539 2.567808 5.168218 4.937196 5.338601 4.691021 5.258624 5.563645 5.673461 3.424269 6.588666 3.856087 2.158290 3.394193 1.083113 2.144361 5.393057 5.028585 3.879660 4.481792 4.910428 5.860875 6.196711 6.577919 4.688643 5.996839 6.445862 6.741275 5.224668 7.155670 7.260833 6.591742 2.478856 4.289914 0.000000 6.154554 12.130111 2.939465 4.567271 7.621302 2.131556 3.237136 2.155091 3.458993 4.239611 2.848091 5.164055 4.287524 4.447718 5.429087 4.358494 6.401938 5.502361 6.419373 1.078445 3.160709 8.491460 8.281911 9.797600 9.445003 10.804423 10.629203 4.759487 3.808606 2.695654 5.843826 5.876538 5.531188 4.347687 4.075461 3.813260 7.328625 5.899741 0.000000 6.015058 9.005904 5.605499 6.515218 5.966966 3.136107 2.101282 2.155208 5.216156 7.009809 4.478710 7.441997 4.849845 7.900074 5.165191 4.717935 5.375799 4.929482 5.248461 3.144657 1.079442 6.293042 5.526034 7.672722 6.391599 8.322362 7.748274 7.235539 4.649998 5.182883 8.383943 7.676199 8.924378 7.939678 7.743017 4.871461 5.975417 5.242705 4.174417 0.000000 5.029316 4.883951 6.929907 6.989746 2.670845 5.655906 4.557042 5.987539 6.084850 7.847533 6.181845 7.690403 4.758634 9.246256 4.056631 4.586729 3.064537 3.740586 2.847855 6.388117 4.825606 2.152597 1.083349 3.403080 2.152851 3.882542 3.388172 7.751485 5.940049 7.259607 8.690810 7.308180 9.991876 9.519434 9.452694 5.448674 3.013009 4.136939 7.355411 4.444126 0.000000 6.491903 4.890129 8.531062 8.260901 2.584117 8.639891 7.983746 9.339544 7.834092 8.775136 8.658402 8.351491 6.326541 10.279875 5.509425 5.980217 4.170606 4.788968 3.705824 9.405202 8.460755 2.143139 3.399476 1.083284 3.879616 2.159029 3.389559 8.313358 8.495208 9.692704 9.216226 7.482382 10.632792 10.815854 10.667741 6.864035 3.801296 4.914324 10.120932 8.354504 4.287733 0.000000 6.442265 2.869706 9.223157 8.957358 4.569602 7.688419 6.466222 8.036908 8.220810 10.125258 8.147789 9.771264 6.966826 11.531009 5.996803 6.995905 4.971585 6.149719 5.062263 8.511406 6.749986 3.389853 2.150947 3.879100 1.082644 3.408178 2.154940 10.092703 7.668240 9.201715 10.693396 9.348881 12.264847 11.713999 11.811375 7.904127 4.417866 6.524799 9.535189 6.177264 2.484735 4.962256 0.000000 7.655319 2.872107 10.494557 9.997166 4.526726 10.103771 9.222959 10.782719 9.603683 10.874538 10.172236 10.314757 8.133597 12.390144 7.076119 7.991964 5.733625 6.848955 5.601083 10.973680 9.701998 3.390011 3.881909 2.153297 3.409042 1.082684 2.154287 10.543620 9.798881 11.238192 11.140025 9.499890 12.806843 12.805710 12.819014 8.951259 5.002574 7.051980 11.815591 9.404564 4.965221 2.494542 4.300760 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3219198 0.0789651 0.0737629 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= 1.16D-06 NBF= 1222 NBsUse= 1216 1.00D-06 EigRej= 9.89D-07 NBFU= 1216 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= 1332 1332 1332 1332 1332 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97923011474 -2045.06243393370 -0.083203818958 -2045.06234224593 0.000091687770 -2045.06296080419 -0.000618558257 -2045.06301873217 -0.000057927984 -2045.06302624166 -0.000007509492 -2045.06302696120 -0.000000719539 -2045.06302701348 -0.000000052280 -2045.06302702141 -0.000000007924 -2045.06302702225 -0.000000000842 -2045.06302702164 0.000000000612 -2045.06302702184 -0.000000000206 -2045.06302702 12 2.037771682730e+03 -1.029380382368e+04 3.468385408925e+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. PT58762.300S Wed Jul 21 06:55:25 2021 GINC-CIBELES2-327 PAULAPLA 21-Jul-2021 0 Single Point difenoconazole_RS CONF27 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.063027 RMSD=4.362e-09 Dipole=1.6803856,1.6967729,-0.8294786 Quadrupole=8.6856696,-5.3160145,-3.3696551,8.2864074,1.1703523,-8.0432047 PG=C01 [X(C19H17Cl2N3O3)] 0 0.7113380742 1.1429318448 2.3414400347 0 -7.2491288257 0.2062441718 0.9713277623 0 4.0241024508 -0.0599437984 -0.6039500469 0 3.5520366523 1.2379156933 1.1693450786 0 -2.1106735295 0.7371601357 -1.8990251701 0 2.6841477378 -2.3055708864 0.7111128428 0 1.3922593954 -2.7170263628 0.8271469263 0 2.5244297 -4.0548904748 -0.5964049419 0 3.0794680222 0.1239385585 0.4377089583 0 4.6151491867 1.2293397823 -0.9239725647 0 3.1580117524 -1.0987200209 1.3660551327 0 4.0652027947 2.1503092865 0.1842808897 0 1.6726113253 0.3458668119 -0.1394615929 0 6.1237364226 1.0837939214 -0.9376294718 0 0.5732534794 0.7665681298 0.6183921256 0 1.4341050116 0.0547236693 -1.487411424 0 -0.6978099868 0.9033459284 0.0706566663 0 0.1751497544 0.1700815578 -2.0603016531 0 -0.890953811 0.592314291 -1.2729470987 0 3.3382043913 -3.1110709194 -0.1460098019 0 1.3484555462 -3.7680362522 0.0284728703 0 -3.2853116254 0.6074512472 -1.1691460012 0 -3.5363393462 -0.527289246 -0.4003586997 0 -4.2350068435 1.6144834582 -1.2960951498 0 -4.7543956897 -0.6492315728 0.2615015866 0 -5.4597484804 1.4919908011 -0.6427141282 0 -5.7020341925 0.3626298754 0.1317556231 0 4.2453976625 1.542706737 -1.9041933796 0 2.5547856066 -0.9389683063 2.2559354209 0 4.2000404887 -1.2339021867 1.6532429192 0 4.8334756241 2.7571358378 0.6623395572 0 3.2615519339 2.7946542167 -0.1850935081 0 6.5872295684 2.0313078557 -1.2276985167 0 6.4890171972 0.8017906238 0.0540463482 0 6.4282456967 0.3187659106 -1.6566249983 0 2.2621544719 -0.2872746783 -2.0934815587 0 -1.5222065473 1.240164675 0.6839290964 0 0.0089678222 -0.0689957079 -3.1035460577 0 4.3768153661 -2.9710650943 -0.4004285089 0 0.4466266089 -4.3463265805 -0.103736716 0 -2.7869492725 -1.305094027 -0.3162229999 0 -4.0144371698 2.4845384088 -1.9026076034 0 -4.9630413325 -1.525010507 0.8628308433 0 -6.2078898494 2.2692409299 -0.7342109254