Gaussian 16 GINC-CIBELES2-330 PAULAPLA Optimization mefentrifluconazole CONF101 octanol EM64L-G16RevC.01 26-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 102 102 692 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C18H15ClF3N3O2)] C1[X(C18H15ClF3N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 382.65970959999976 0 1 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615154/Gau-27662.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615154/" chk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/octanol/CONF #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 mefentrifluconazole CONF101 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 35 19 19 19 16 16 14 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 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 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 1 1 1 0 0 2 2 2 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 -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 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.7319 1.3349 1.3348 1.3452 1.4036 0.9697 1.3603 1.3671 1.3364 1.4452 1.3323 1.3106 1.3132 1.3442 1.5298 1.5467 1.5334 1.4096 1.3933 1.0889 1.0885 1.0902 1.0892 1.0909 1.3919 1.5155 1.3835 1.08 1.3848 1.0805 1.3822 1.0821 1.0787 1.0788 1.3887 1.3869 1.3859 1.0826 1.3857 1.0824 1.3863 1.0815 1.3856 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 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 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 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 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 108.5652 121.2953 120.8504 109.6257 129.5026 102.917 102.8027 107.66 112.1639 108.2313 106.7258 112.4879 109.6107 125.6792 117.5571 116.7384 112.2721 107.1374 108.6947 109.9653 111.0873 107.492 110.6008 114.0761 109.6807 108.2061 107.149 106.838 119.7853 125.711 114.4943 123.6788 119.6343 116.6805 121.5726 121.0792 117.3473 118.5635 119.4615 121.9669 116.1486 124.1703 119.629 108.4406 105.455 112.6312 104.7633 114.1286 110.7827 110.128 122.9249 126.9462 114.5251 121.8996 123.5753 122.288 117.0938 120.5163 119.5903 121.1496 119.2573 119.9207 120.0576 120.0191 119.692 119.6486 120.6561 119.4341 119.7828 120.7821 119.5756 119.5823 120.8416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 42 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 11 12 13 16 17 23 24 21 21 10 28 29 10 28 29 9 37 9 37 9 38 7 37 8 38 14 15 14 15 14 15 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 16 19 16 19 17 33 17 33 18 34 18 34 2 3 4 2 3 4 18 36 18 36 6 17 6 17 6 16 6 16 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 1 26 1 26 1 25 1 25 -159.8505 -42.7332 78.3136 153.2234 -29.4199 -47.182 136.4744 178.5609 0.0909 -56.2867 -177.1113 67.0144 121.8455 1.0209 -114.8534 -0.3184 -179.9937 -178.616 1.7087 0.1654 -179.8761 0.3885 -179.9526 -0.3499 179.6924 32.8913 -149.0026 -87.7111 90.3951 152.0442 -29.8496 65.7685 -175.0507 -56.1801 -176.5565 -57.3757 61.495 -54.4803 64.7005 -176.4288 65.9657 -171.7892 -52.003 -52.8532 69.3918 -170.8219 -171.4178 -49.1728 70.6135 179.9809 -1.1984 1.8609 -179.3184 179.9097 0.8643 -1.8128 179.1418 -0.6076 179.0369 -179.5553 0.0892 -77.612 46.5999 164.5465 101.2632 -134.5248 -16.5782 0.4213 -178.564 179.4927 0.5074 176.6393 -0.8448 -3.018 179.498 -176.3299 0.9403 2.6286 179.8988 -176.5703 2.8262 -0.3491 179.0474 176.1205 -3.2928 -0.2915 -179.7048 0.5584 179.9043 -178.8495 0.4963 0.7142 -179.6415 -179.8723 -0.228 179.6039 -0.133 0.2648 -179.4722 179.7573 -0.5058 0.1167 179.8536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 719 A 692 A 1109 719 2574.4164778832 42 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= 692 RedAO= T EigKep= 1.11D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 7.30D-07 NBFU= 689 Berny optimization. local minimum Step number 22 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00311 0.00372 0.00598 0.00805 0.00915 0.01474 0.01525 0.01776 0.01947 0.02218 0.02234 0.02247 0.02252 0.02262 0.02269 0.02271 0.02274 0.02275 0.02279 0.02283 0.02304 0.02315 0.02359 0.02387 0.02622 0.02643 0.02686 0.04320 0.04378 0.04690 0.05153 0.05360 0.05440 0.05802 0.05857 0.07418 0.08303 0.09654 0.10831 0.11308 0.13055 0.15224 0.15738 0.15900 0.15971 0.16000 0.16001 0.16002 0.16010 0.16027 0.16074 0.16100 0.16225 0.16826 0.17379 0.19461 0.20536 0.21948 0.22470 0.22888 0.23128 0.23448 0.23503 0.23946 0.24563 0.24804 0.25000 0.25065 0.25352 0.25602 0.26445 0.26833 0.27941 0.28464 0.29264 0.29744 0.31611 0.32576 0.34317 0.34797 0.34876 0.34973 0.35017 0.35567 0.35690 0.35715 0.35774 0.35798 0.35825 0.36004 0.36153 0.36166 0.36829 0.40392 0.40704 0.43458 0.43536 0.43875 0.44125 0.46048 0.47239 0.47658 0.47846 0.47939 0.48171 0.48249 0.49655 0.49849 0.51610 0.52487 0.53556 0.54358 0.55104 0.56466 0.57244 0.59319 0.60640 0.68254 0.75171 -5.36545969e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 3.33906 2.55950 2.55512 2.57837 2.70124 1.83710 2.60592 2.62487 2.57240 2.75573 2.53736 2.50074 2.50829 2.56729 2.90516 2.93905 2.90646 2.67810 2.64628 2.05899 2.05566 2.06231 2.06264 2.06332 2.64104 2.87398 2.62595 2.04221 2.62401 2.04239 2.62309 2.04577 2.03870 2.03970 2.63272 2.62651 2.62980 2.04736 2.63357 2.04713 2.63132 2.04604 2.62801 2.04592 1.89069 2.08714 2.10673 1.90890 2.26547 1.79700 1.79946 1.88062 1.94181 1.87763 1.87443 1.97374 1.91623 2.19116 2.05623 2.03534 1.95599 1.87071 1.89128 1.91268 1.92826 1.90338 1.91839 1.97513 1.89351 1.90575 1.88688 1.88187 2.09791 2.18880 1.99642 2.15418 2.08445 2.04450 2.11341 2.11184 2.05791 2.07163 2.09871 2.11278 2.02973 2.15935 2.09328 1.87912 1.83324 1.97637 1.82647 1.99440 1.94132 1.92385 2.14330 2.21602 1.99551 2.12787 2.15979 2.11239 2.05445 2.11444 2.08533 2.09593 2.10192 2.08707 2.08767 2.10845 2.07945 2.09948 2.10422 2.07811 2.10003 2.10503 2.07964 2.08163 2.12191 -2.72724 -0.67686 1.42261 2.68861 -0.49647 -0.97960 2.22755 3.08355 0.00474 -1.07471 3.10939 1.05752 1.98976 -0.10933 -2.16119 -0.00903 3.13616 -3.08035 0.06484 0.00100 3.13832 0.00898 -3.13640 -0.00622 3.13973 0.60465 -2.57078 -1.48887 1.61888 2.67749 -0.49794 1.12305 -3.08564 -0.98795 -3.10601 -1.03152 1.06618 -0.95347 1.12102 -3.06447 1.15764 -2.98985 -0.90220 -0.91694 1.21876 -2.97677 -3.00998 -0.87428 1.21337 -3.13656 -0.00691 0.03851 -3.11503 -3.13636 0.01734 -0.02557 3.12814 -0.02521 3.12427 3.12707 -0.00663 -1.38775 0.77246 2.83570 1.74251 -2.38047 -0.31723 -0.00199 -3.13067 3.12775 -0.00093 3.09626 -0.00360 -0.05299 3.13033 -3.07951 0.01709 0.04906 -3.13752 -3.08365 0.05789 -0.00988 3.13167 3.07867 -0.06129 0.00272 -3.13724 0.00810 3.13964 -3.13345 -0.00191 0.00603 -3.14074 -3.13720 -0.00080 3.14123 0.00067 0.00972 -3.13084 3.13484 -0.00779 -0.00155 3.13901 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 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-0.00014 -0.00031 -0.00034 -0.00039 -0.00004 -0.00006 -0.00011 -0.00027 -0.00030 -0.00035 0.00086 0.00098 0.00035 0.00047 -0.00068 -0.00076 -0.00022 -0.00030 -0.00015 0.00011 -0.00026 0.00000 -0.00156 -0.00148 -0.00141 -0.00145 -0.00136 -0.00130 -0.00012 -0.00023 -0.00005 -0.00016 0.00029 -0.00020 0.00004 -0.00046 -0.00020 0.00033 -0.00008 0.00045 -0.00024 -0.00001 0.00006 0.00030 0.00018 0.00022 -0.00008 -0.00004 -0.00004 0.00016 -0.00027 -0.00007 0.00006 0.00009 0.00003 0.00005 0.00000 0.00003 -0.00019 -0.00017 -0.00002 -0.00004 -0.00005 -0.00007 -0.00004 0.00004 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00004 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00005 -0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 -0.00036 -0.00037 0.00022 0.00026 0.00005 0.00006 0.00011 0.00014 0.00012 0.00010 0.00013 0.00011 -0.00012 0.00000 -0.00011 0.00001 0.00002 -0.00003 0.00012 -0.00001 -0.00008 -0.00003 -0.00013 -0.00017 -0.00014 -0.00019 -0.00013 -0.00017 -0.00002 -0.00004 -0.00003 0.00001 -0.00001 -0.00000 -0.00000 -0.00003 -0.00002 -0.00007 -0.00007 -0.00006 -0.00010 -0.00009 -0.00009 -0.00007 -0.00007 -0.00006 -0.00002 0.00009 0.00002 0.00014 0.00003 0.00003 -0.00001 -0.00002 -0.00002 0.00001 -0.00013 -0.00009 -0.00010 -0.00009 -0.00007 0.00001 0.00002 0.00005 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00002 0.00004 0.00003 -0.00002 -0.00001 -0.00000 0.00001 3.33902 2.55953 2.55510 2.57840 2.70123 1.83711 2.60593 2.62486 2.57237 2.75574 2.53737 2.50074 2.50827 2.56729 2.90517 2.93904 2.90649 2.67809 2.64629 2.05899 2.05566 2.06231 2.06264 2.06332 2.64105 2.87394 2.62594 2.04221 2.62401 2.04239 2.62310 2.04577 2.03870 2.03970 2.63274 2.62651 2.62979 2.04736 2.63357 2.04713 2.63132 2.04604 2.62801 2.04593 1.89070 2.08717 2.10673 1.90890 2.26546 1.79700 1.79946 1.88065 1.94182 1.87762 1.87442 1.97374 1.91623 2.19117 2.05622 2.03533 1.95598 1.87070 1.89129 1.91267 1.92827 1.90340 1.91839 1.97513 1.89350 1.90576 1.88689 1.88188 2.09793 2.18880 1.99641 2.15417 2.08445 2.04451 2.11340 2.11184 2.05792 2.07163 2.09871 2.11277 2.02974 2.15935 2.09328 1.87913 1.83324 1.97636 1.82653 1.99438 1.94128 1.92386 2.14329 2.21603 1.99552 2.12787 2.15979 2.11240 2.05445 2.11443 2.08534 2.09592 2.10193 2.08707 2.08767 2.10845 2.07945 2.09949 2.10420 2.07812 2.10004 2.10501 2.07965 2.08164 2.12190 -2.72722 -0.67684 1.42262 2.68824 -0.49684 -0.97938 2.22780 3.08360 0.00480 -1.07459 3.10953 1.05765 1.98986 -0.10920 -2.16108 -0.00915 3.13616 -3.08045 0.06486 0.00101 3.13829 0.00910 -3.13641 -0.00631 3.13970 0.60453 -2.57095 -1.48901 1.61869 2.67737 -0.49811 1.12303 -3.08568 -0.98798 -3.10599 -1.03153 1.06617 -0.95347 1.12099 -3.06449 1.15757 -2.98992 -0.90226 -0.91703 1.21867 -2.97686 -3.01005 -0.87435 1.21331 -3.13658 -0.00682 0.03853 -3.11489 -3.13633 0.01736 -0.02558 3.12812 -0.02524 3.12428 3.12694 -0.00672 -1.38785 0.77237 2.83563 1.74252 -2.38045 -0.31719 -0.00198 -3.13067 3.12776 -0.00093 3.09626 -0.00359 -0.05302 3.13032 -3.07951 0.01709 0.04907 -3.13752 -3.08365 0.05791 -0.00991 3.13165 3.07867 -0.06131 0.00275 -3.13723 0.00810 3.13963 -3.13345 -0.00192 0.00602 -3.14077 -3.13719 -0.00080 3.14125 0.00068 0.00975 -3.13082 3.13482 -0.00780 -0.00155 3.13901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001570 0.000334 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.219491e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.767 1.3544 1.3521 1.3644 1.4294 0.9722 1.379 1.389 1.3613 1.4583 1.3427 1.3233 1.3273 1.3586 1.5373 1.5553 1.538 1.4172 1.4004 1.0896 1.0878 1.0913 1.0915 1.0919 1.3976 1.5208 1.3896 1.0807 1.3886 1.0808 1.3881 1.0826 1.0788 1.0794 1.3932 1.3899 1.3916 1.0834 1.3936 1.0833 1.3924 1.0827 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 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 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 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 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 108.3287 119.5846 120.7068 109.3719 129.802 102.9606 103.1017 107.7516 111.2577 107.5803 107.3972 113.0871 109.792 125.544 117.8131 116.6164 112.0698 107.1839 108.3624 109.5888 110.4814 109.0559 109.9157 113.1665 108.4903 109.1915 108.1105 107.8234 120.2013 125.4092 114.3863 123.4253 119.4301 117.1412 121.0892 120.9997 117.9096 118.6954 120.247 121.0533 116.2952 123.7219 119.9363 107.6655 105.0367 113.2374 104.6492 114.2706 111.2293 110.2288 122.8021 126.9687 114.3343 121.9182 123.747 121.031 117.7113 121.1485 119.4808 120.088 120.4313 119.5802 119.6145 120.8053 119.1435 120.2912 120.5627 119.0671 120.3229 120.6094 119.1544 119.2689 121.5767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 11 12 13 16 17 23 24 21 21 10 28 29 10 28 29 9 37 9 37 9 38 7 37 8 38 14 15 14 15 14 15 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 16 19 16 19 17 33 17 33 18 34 18 34 2 3 4 2 3 4 18 36 18 36 6 17 6 17 6 16 6 16 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 1 26 1 26 1 25 1 -156.2592 -38.7814 81.5094 154.0457 -28.4456 -56.1271 127.6291 176.6742 0.2715 -61.5762 178.1548 60.5917 114.0049 -6.264 -123.8272 -0.5174 179.6887 -176.4909 3.7153 0.0572 179.8126 0.5143 -179.7025 -0.3565 179.8932 34.644 -147.2948 -85.3061 92.7551 153.409 -28.5298 64.3461 -176.7942 -56.6053 -177.9612 -59.1015 61.0874 -54.6297 64.23 -175.5811 66.3277 -171.3057 -51.6922 -52.5365 69.8301 -170.5563 -172.4592 -50.0926 69.521 -179.7115 -0.3961 2.2065 -178.478 -179.7003 0.9934 -1.4648 179.229 -1.4446 179.0076 179.1679 -0.3798 -79.5121 44.2589 162.4735 99.8384 -136.3906 -18.1761 -0.114 -179.374 179.2071 -0.053 177.4025 -0.2064 -3.0362 179.3549 -176.4432 0.9793 2.8107 -179.7668 -176.6803 3.317 -0.566 179.4312 176.395 -3.5118 0.1559 -179.7509 0.464 179.8879 -179.5332 -0.1093 0.3458 -179.9513 -179.7486 -0.0457 179.979 0.0383 0.5567 -179.384 179.6133 -0.4461 -0.0888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0473619246 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 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.184488 0.000000 11.085089 2.165819 0.000000 10.242904 2.132686 2.122802 0.000000 11.413771 2.698810 2.669873 4.144254 0.000000 5.854680 5.442683 5.791655 4.663330 6.310113 0.000000 11.863194 5.326677 4.054455 6.001359 2.989391 7.764646 0.000000 12.980055 5.170473 4.081616 6.141095 2.852730 8.514373 1.336356 0.000000 13.553345 7.295281 6.048748 8.085334 4.831576 9.848630 2.168799 2.233203 0.000000 10.362062 3.539534 3.092994 4.472400 1.403604 5.701097 2.485020 2.987066 4.491886 0.000000 9.050118 3.218148 3.032324 3.687017 2.369251 4.173525 3.777812 4.411084 5.868594 1.529838 0.000000 10.588982 4.422108 3.150571 4.857932 2.449547 6.338020 1.445247 2.419791 3.580807 1.546671 2.468707 0.000000 10.579188 4.732062 4.602869 5.890599 2.380821 6.388129 2.904796 3.408869 4.387387 1.533448 2.546851 2.517080 0.000000 9.043200 2.373884 2.394190 2.356437 2.871282 3.626162 4.680118 5.137483 6.839352 2.615926 1.409642 3.345688 3.849629 0.000000 7.925016 4.449727 4.348981 4.717052 3.592741 3.654620 4.521017 5.372731 6.454811 2.500747 1.393258 3.256822 2.849577 2.386532 0.000000 7.965303 3.244105 3.494607 2.595502 4.227039 2.329905 5.935490 6.494469 8.093848 3.868585 2.423584 4.534842 4.920308 1.391888 2.728448 0.000000 6.687294 4.988694 5.056594 4.863445 4.761924 2.423450 5.819086 6.689049 7.774931 3.809800 2.448076 4.483385 4.198741 2.797015 1.383505 2.391832 0.000000 6.718665 4.482989 4.703259 3.967978 5.010150 1.360305 6.427135 7.170431 8.513419 4.343593 2.817549 5.010914 5.070271 2.423514 2.377676 1.384804 1.382233 0.000000 10.340483 1.334860 1.334801 1.345175 2.807322 4.765112 4.850178 4.969515 6.944039 3.186616 2.603380 3.739118 4.596126 1.515464 3.828446 2.446033 4.305641 3.752906 0.000000 12.254670 6.650044 5.328623 7.254091 4.246396 8.666709 1.332294 2.181019 1.313219 3.598089 4.827683 2.512650 3.609897 5.845566 5.310339 7.020950 6.587380 7.351546 6.135058 0.000000 13.904537 6.453340 5.351927 7.433496 4.080239 9.701463 2.070434 1.310646 1.344184 4.129499 5.590890 3.458264 4.216998 6.410330 6.417722 7.751289 7.761646 8.351126 6.278017 2.076944 0.000000 4.490317 6.748245 6.918795 5.911421 7.359617 1.367102 8.482045 9.368443 10.478173 6.568952 5.082800 7.073544 7.101601 4.767029 4.271605 3.562174 2.906775 2.377270 5.997678 9.237231 10.485797 0.000000 3.989524 7.332329 7.098555 6.348519 7.638280 2.413672 8.265403 9.285529 10.162881 6.674971 5.287120 6.893335 7.211397 5.135410 4.396361 4.103633 3.165128 2.966752 6.394982 8.874538 10.323493 1.388724 0.000000 3.986942 7.705321 8.124067 6.978530 8.424912 2.349334 9.711160 10.569054 11.687281 7.687237 6.210250 8.320806 8.085310 5.902938 5.337512 4.665368 3.958102 3.503659 7.103730 10.460182 11.684765 1.386855 2.409951 0.000000 2.700283 8.712695 8.434961 7.714970 8.910895 3.664373 9.333792 10.426031 11.119854 7.870503 6.544959 8.016318 8.278192 6.495571 5.536304 5.486859 4.334663 4.310626 7.771663 9.815161 11.396126 2.397946 1.385930 2.777342 0.000000 2.699805 9.030597 9.315835 8.240319 9.598646 3.624067 10.640887 11.589094 12.534716 8.751298 7.316188 9.277613 9.057497 7.120785 6.316711 5.920478 4.950440 4.699990 8.365858 11.275530 12.648189 2.400105 2.783204 1.385656 2.410669 0.000000 1.731930 9.467356 9.443259 8.553268 9.804838 4.123122 10.460475 11.513832 12.263991 8.821476 7.449612 9.132252 9.133137 7.363707 6.390256 6.252415 5.093894 5.013060 8.647774 10.971848 12.505648 2.758389 2.397090 2.393122 1.386303 1.385619 0.000000 9.844034 5.196322 3.920625 5.379249 3.373512 6.110352 2.049835 3.285231 3.878119 2.174386 2.672240 1.088880 2.791167 3.670467 2.998236 4.629880 4.131881 4.833420 4.371502 2.613684 4.105509 6.654138 6.302210 7.913125 7.317069 8.748621 8.475070 0.000000 10.692505 4.084737 2.389654 4.175536 2.709559 6.252386 2.069300 2.757349 4.127996 2.188250 2.723121 1.088488 3.473242 3.138037 3.699751 4.301816 4.741443 4.989290 3.221611 3.160537 3.868171 7.058355 6.867340 8.360817 8.041449 9.352815 9.201783 1.755837 0.000000 10.466669 4.676759 5.026776 6.019497 2.694787 6.178105 3.952175 4.299879 5.385542 2.171702 2.749210 3.469718 1.090155 3.939143 2.895289 4.867971 4.085840 4.936049 4.751934 4.683094 5.121405 6.923469 7.218012 7.767046 8.285922 8.776684 8.999618 3.740955 4.321713 0.000000 10.050666 5.598403 5.265412 6.503419 3.351399 6.418886 3.113656 3.928232 4.406664 2.213712 2.926775 2.729764 1.089189 4.329833 2.773235 5.239244 4.062501 5.143899 5.278653 3.483910 4.564526 6.936686 6.884661 7.919087 7.827471 8.759817 8.707633 2.571485 3.768625 1.765428 0.000000 11.636780 5.184059 4.993869 6.514286 2.573282 7.446104 2.664703 2.864467 3.720399 2.160629 3.478501 2.835567 1.090914 4.683061 3.927816 5.859920 5.285587 6.118132 5.181162 3.236438 3.458694 8.186303 8.277337 9.173071 9.336255 10.146681 10.209896 3.276961 3.797917 1.754953 1.750656 0.000000 8.127746 5.274302 5.093812 5.715475 3.916040 4.518462 4.361520 5.303457 6.063887 2.667946 2.143705 3.318243 2.459116 3.374966 1.079958 3.807874 2.102894 3.338446 4.732212 4.929304 6.188652 4.926901 4.912683 5.906483 5.881255 6.742208 6.719852 2.888408 4.017980 2.565525 2.028442 3.509279 0.000000 8.199361 3.346315 3.732890 2.207409 4.920730 2.495026 6.745800 7.208216 8.914593 4.766491 3.411592 5.370352 5.904647 2.158120 3.808432 1.080477 3.353725 2.111827 2.617591 7.878546 8.492943 3.785729 4.437196 4.781195 5.798900 6.065616 6.484863 5.534639 4.976423 5.832143 6.285429 6.795899 4.887452 0.000000 12.225962 3.350492 3.001673 4.764340 0.969674 7.224222 2.548925 2.048693 4.146685 1.943460 3.197308 2.496648 2.688698 3.728773 4.378290 5.110811 5.613801 5.911348 3.477904 3.775388 3.240717 8.247513 8.446255 9.345184 9.697809 10.494954 10.643040 3.528149 2.759990 3.185402 3.627333 2.494348 4.569339 5.772391 0.000000 5.907449 6.042058 6.115697 5.912826 5.678711 2.727446 6.509628 7.462734 8.335162 4.634244 3.412187 5.247275 4.756011 3.878596 2.134860 3.386732 1.082086 2.159909 5.387687 7.125993 8.450508 2.708041 2.843440 3.563680 3.763315 4.342585 4.413818 4.739568 5.605078 4.589389 4.419206 5.838775 2.400756 4.260824 6.501000 0.000000 11.650954 7.224700 5.853091 7.638337 4.905558 8.539506 2.121536 3.207570 2.142676 3.996088 5.002246 2.845848 3.912851 6.084898 5.228048 7.122942 6.411766 7.276901 6.576207 1.078707 3.134724 8.958262 8.461823 10.175842 9.289495 10.880502 10.467003 2.503949 3.519653 4.977518 3.486329 3.742622 4.738403 8.022788 4.593630 6.820716 0.000000 14.936817 6.930319 5.961300 8.044617 4.675707 10.586671 3.109917 2.091905 2.138853 4.965394 6.448529 4.441513 5.014573 7.192192 7.343826 8.563090 8.694084 9.236864 6.908243 3.119429 1.078839 11.428401 11.322302 12.610357 12.421824 13.611845 13.514683 5.157223 4.771313 5.813876 5.457527 4.147682 7.136381 9.254760 3.749097 9.408798 4.148660 0.000000 4.835459 6.880407 6.369135 5.818800 7.045310 2.689267 7.433349 8.483006 9.316415 6.041911 4.729784 6.073810 6.691693 4.608669 3.959729 3.748255 2.949168 2.813926 5.823764 8.021906 9.501204 2.157763 1.082596 3.396700 2.135277 3.865632 3.374272 5.453583 5.984667 6.847045 6.358288 7.720674 4.496349 4.159961 7.790909 2.864420 7.602067 10.511551 0.000000 4.842656 7.552323 8.252174 6.970862 8.474201 2.567707 10.060840 10.815658 12.072410 7.880890 6.405992 8.677216 8.263024 6.009059 5.638560 4.759303 4.313258 3.737248 7.120685 10.891616 11.967879 2.144439 3.389577 1.082376 3.859709 2.142953 3.376181 8.383484 8.721077 7.824443 8.210759 9.332609 6.257314 4.774413 9.424705 4.036680 10.695518 12.843393 4.291265 0.000000 2.851356 9.299827 8.791011 8.237596 9.318665 4.546000 9.406198 10.568012 11.080280 8.198511 6.975551 8.153439 8.598453 7.014357 5.971867 6.123815 4.916960 5.019623 8.270532 9.767637 11.464335 3.377380 2.138568 3.858860 1.081527 3.392204 2.149535 7.359650 8.171182 8.722442 8.055432 9.618620 6.217186 6.477584 10.040561 4.348871 9.151147 12.514576 2.450057 4.941221 0.000000 2.853068 9.822310 10.250154 9.096912 10.460270 4.486798 11.612783 12.536306 13.499150 9.653905 8.223576 10.258097 9.893782 8.019407 7.215968 6.802771 5.857553 5.604820 9.242724 12.252625 13.597874 3.379131 3.864682 2.139715 3.393124 1.081488 2.150204 9.748254 10.358797 9.533760 9.608495 10.978007 7.611099 6.897535 11.374374 5.218017 11.864384 14.547685 4.947094 2.464349 4.289483 0.000000 C18H15ClF3N3O2 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 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3327960 0.0698588 0.0612703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.246053 0.000000 11.117072 2.184983 0.000000 10.314743 2.157543 2.150106 0.000000 11.413416 2.737714 2.681099 4.190299 0.000000 5.909488 5.486531 5.843594 4.709202 6.359589 0.000000 11.866126 5.312868 3.968990 5.964908 2.985672 7.833404 0.000000 13.007779 5.137737 3.967654 6.076549 2.877514 8.585777 1.361254 0.000000 13.574464 7.272699 5.991244 8.070504 4.794078 9.935224 2.190240 2.253551 0.000000 10.322991 3.581948 3.073043 4.493271 1.429435 5.738728 2.499957 3.055592 4.488808 0.000000 9.024300 3.260856 3.034992 3.714364 2.397232 4.203330 3.809107 4.468972 5.896145 1.537342 0.000000 10.578149 4.421881 3.075746 4.827420 2.464599 6.393870 1.458269 2.450897 3.615631 1.555277 2.492407 0.000000 10.521890 4.801386 4.589372 5.933774 2.395188 6.445273 2.922632 3.516001 4.349929 1.538034 2.565803 2.530687 0.000000 9.055605 2.402677 2.414889 2.382724 2.902299 3.649882 4.692381 5.153199 6.861086 2.627725 1.417190 3.352571 3.877688 0.000000 7.873562 4.498622 4.360829 4.750476 3.622690 3.680943 4.588801 5.471612 6.517880 2.516619 1.400352 3.311561 2.874408 2.397424 0.000000 8.009978 3.261804 3.528963 2.622926 4.259415 2.350798 5.968304 6.522942 8.141057 3.889635 2.440151 4.561556 4.960067 1.397580 2.748369 0.000000 6.654278 5.030566 5.075285 4.893475 4.793371 2.440024 5.888649 6.779800 7.851530 3.828863 2.456780 4.536610 4.234086 2.802954 1.389593 2.403877 0.000000 6.745391 4.511222 4.730020 3.995432 5.040241 1.378991 6.477969 7.227484 8.578048 4.361986 2.827891 5.049728 5.108212 2.426011 2.389570 1.388568 1.388082 0.000000 10.373522 1.354427 1.352111 1.364416 2.835845 4.795145 4.815367 4.920067 6.923719 3.192119 2.611330 3.706617 4.620526 1.520845 3.842726 2.453851 4.317198 3.761391 0.000000 12.260847 6.638644 5.277346 7.247840 4.207417 8.749499 1.342713 2.206453 1.327327 3.574038 4.843817 2.536976 3.537341 5.864840 5.358715 7.068582 6.652690 7.411634 6.118635 0.000000 13.938258 6.421227 5.267376 7.390281 4.074073 9.783229 2.100538 1.323334 1.358550 4.171267 5.640652 3.498086 4.271422 6.431935 6.508280 7.789969 7.853080 8.415550 6.243347 2.103563 0.000000 4.522337 6.800727 6.967033 5.966968 7.397180 1.389019 8.539292 9.435781 10.556278 6.584883 5.093381 7.114693 7.126786 4.786547 4.267702 3.590930 2.894636 2.392139 6.030326 9.307183 10.563609 0.000000 4.024934 7.371146 7.122001 6.337047 7.716579 2.421872 8.376093 9.396109 10.319143 6.741560 5.342291 6.978164 7.310533 5.159918 4.473315 4.121993 3.241447 3.006742 6.402183 9.021763 10.460659 1.393178 0.000000 4.026052 7.753851 8.169273 7.079654 8.394666 2.378375 9.692648 10.571828 11.669250 7.623779 6.152154 8.294539 8.001342 5.896372 5.233169 4.689360 3.850569 3.483032 7.139556 10.434163 11.683836 1.389887 2.424031 0.000000 2.730970 8.749998 8.447162 7.713131 8.961981 3.683766 9.410612 10.510328 11.242482 7.900585 6.568654 8.066629 8.330406 6.507537 5.568765 5.505671 4.369215 4.338850 7.775200 9.924627 11.505283 2.405381 1.391631 2.797084 0.000000 2.731098 9.078408 9.351721 8.336536 9.558256 3.657156 10.607025 11.580607 12.501430 8.672552 7.248967 9.236221 8.950573 7.110396 6.202815 5.945879 4.844894 4.685754 8.396730 11.232188 12.635350 2.405478 2.798541 1.393625 2.429169 0.000000 1.766953 9.501078 9.455812 8.594597 9.793338 4.142713 10.462103 11.534911 12.288175 8.776848 7.410094 9.117052 9.081376 7.352550 6.328000 6.266310 5.039940 5.009717 8.655319 10.982769 12.536052 2.755390 2.400598 2.399871 1.392432 1.390685 0.000000 9.840226 5.213529 3.857587 5.360054 3.392203 6.191755 2.062174 3.319003 3.918657 2.177690 2.706425 1.089573 2.795817 3.692232 3.073325 4.679105 4.210864 4.898110 4.351725 2.642136 4.150150 6.716285 6.415991 7.900628 7.389080 8.717024 8.472829 0.000000 10.707473 4.040334 2.284360 4.108712 2.709551 6.297215 2.075893 2.734855 4.184217 2.187731 2.735644 1.087806 3.479772 3.126909 3.747045 4.312943 4.786684 5.017019 3.156231 3.223952 3.887685 7.100279 6.937269 8.356685 8.088084 9.340550 9.203893 1.773255 0.000000 10.405239 4.757431 5.025407 6.079210 2.696235 6.228471 3.964857 4.397686 5.335395 2.167962 2.756958 3.479588 1.091326 3.964513 2.899420 4.902791 4.106685 4.965778 4.785252 4.605880 5.164645 6.940728 7.314054 7.667828 8.336869 8.656403 8.942007 3.749297 4.320698 0.000000 9.975517 5.658940 5.232051 6.527278 3.365024 6.477409 3.137019 4.039123 4.390342 2.208573 2.938477 2.735808 1.091502 4.348286 2.801465 5.275443 4.104005 5.183715 5.287364 3.420921 4.638069 6.958655 6.989743 7.823437 7.879585 8.636117 8.644401 2.565572 3.771403 1.779190 0.000000 11.580157 5.226351 4.948170 6.530470 2.558105 7.496159 2.649296 2.959194 3.636660 2.150089 3.485300 2.822427 1.091862 4.693393 3.951081 5.884230 5.319189 6.147559 5.180909 3.114165 3.489567 8.209307 8.372916 9.089827 9.388349 10.040857 10.159462 3.257007 3.776151 1.767472 1.764399 0.000000 8.047566 5.324360 5.097406 5.746604 3.940811 4.546566 4.447213 5.431892 6.138051 2.681602 2.148509 3.385024 2.476555 3.385548 1.080694 3.828636 2.114000 3.353644 4.744864 4.982270 6.303657 4.918609 5.009314 5.771346 5.924481 6.589444 6.638915 2.976698 4.077770 2.552684 2.061119 3.535472 0.000000 8.285830 3.347110 3.771730 2.232718 4.947907 2.521738 6.763076 7.209600 8.950347 4.783830 3.426523 5.384739 5.942451 2.162691 3.828811 1.080786 3.368987 2.121591 2.622603 7.919367 8.509323 3.835596 4.438419 4.869151 5.818271 6.155041 6.535125 5.572439 4.972550 5.869067 6.318897 6.815297 4.908780 0.000000 12.210642 3.353296 2.947264 4.756545 0.972154 7.259490 2.516451 2.047826 4.092782 1.965287 3.213413 2.480454 2.727726 3.732424 4.409494 5.119989 5.642500 5.928120 3.460750 3.716426 3.216406 8.272392 8.507188 9.307153 9.732167 10.445111 10.618247 3.515909 2.713934 3.222841 3.657543 2.512216 4.607165 5.770328 0.000000 5.833961 6.087877 6.134420 5.937886 5.719348 2.721417 6.603052 7.582186 8.439684 4.665031 3.427894 5.317376 4.807674 3.885408 2.149067 3.392159 1.082573 2.156160 5.399519 7.215148 8.572587 2.658661 2.926797 3.384233 3.794550 4.165011 4.318441 4.837108 5.665324 4.625431 4.483636 5.894903 2.428057 4.267732 6.545192 0.000000 11.654448 7.223241 5.826167 7.656879 4.853797 8.631678 2.129847 3.233973 2.155919 3.944111 5.004799 2.869353 3.776254 6.108905 5.255936 7.182416 6.468913 7.342655 6.574323 1.078833 3.160975 9.034641 8.630874 10.144088 9.416592 10.829011 10.480152 2.535709 3.612745 4.836889 3.340619 3.558093 4.755296 8.083960 4.525050 6.898109 0.000000 14.973135 6.891009 5.871588 7.989331 4.680757 10.663579 3.141152 2.103952 2.154043 5.021049 6.503646 4.482159 5.096829 7.212125 7.440375 8.595532 8.788014 9.298221 6.868697 3.146513 1.079365 11.503937 11.453194 12.611115 12.527602 13.601866 13.545941 5.202083 4.780538 5.887912 5.557875 4.219256 7.261529 9.260330 3.745163 9.535517 4.175402 0.000000 4.884405 6.893994 6.372371 5.733391 7.166472 2.665089 7.613258 8.643839 9.562117 6.171917 4.837902 6.221633 6.878331 4.635289 4.129186 3.742307 3.109992 2.862163 5.801167 8.264000 9.704126 2.151310 1.083415 3.402079 2.153545 3.881883 3.388261 5.648016 6.095120 7.026744 6.566569 7.899833 4.712923 4.093558 7.892114 3.061718 7.886255 10.700882 0.000000 4.890051 7.592694 8.295728 7.099822 8.399044 2.588040 9.994730 10.774015 11.990496 7.770801 6.306399 8.610869 8.117123 5.983099 5.478084 4.772680 4.153096 3.688241 7.156335 10.805052 11.912288 2.143222 3.399248 1.083297 3.880241 2.159174 3.389818 8.329763 8.685116 7.656236 8.052257 9.186969 6.053904 4.877162 9.345662 3.798069 10.597483 12.790647 4.286609 0.000000 2.869554 9.340397 8.801503 8.210281 9.406269 4.567871 9.531276 10.693584 11.270158 8.271708 7.036200 8.244490 8.707775 7.041205 6.058944 6.148499 5.001090 5.066986 8.272268 9.943160 11.626618 3.390375 2.151487 3.879771 1.082716 3.408394 2.155069 7.477040 8.248968 8.831271 8.171514 9.728619 6.332375 6.483678 10.110046 4.449711 9.356193 12.671027 2.486504 4.962942 0.000000 2.871287 9.877728 10.292350 9.225598 10.390059 4.529079 11.539315 12.494673 13.409717 9.539211 8.129838 10.184682 9.731557 8.004754 7.061646 6.834308 5.720888 5.585110 9.284057 12.154798 13.541216 3.389878 3.881182 2.153568 3.408944 1.082656 2.153934 9.679910 10.326336 9.354551 9.423181 10.815840 7.399925 7.012166 11.295916 4.997619 11.749924 14.495889 4.964529 2.495012 4.300579 0.000000 C18H15ClF3N3O2 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 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3300312 0.0694241 0.0610334 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= 698 698 698 698 698 MxSgAt= 42 MxSgA2= 42. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2558.5303805722 42 42 42 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 -0.0474164720 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 719 A 692 A 692 1109 719 102 102 2547.7028971467 42 42 42 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 -0.0469091541 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 719 A 692 A 692 1109 719 102 102 2551.8106228262 42 42 42 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 -0.0468973630 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 719 A 692 A 692 1109 719 102 102 2556.3664446586 42 42 42 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 -0.0473020424 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 719 A 692 A 692 1109 719 102 102 2560.8054828143 42 42 42 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 -0.0475069274 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 719 A 692 A 692 1109 719 102 102 2562.2085983481 42 42 42 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 -0.0475943433 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 719 A 692 A 692 1109 719 102 102 2560.3373080060 42 42 42 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 -0.0475186735 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 719 A 692 A 692 1109 719 102 102 2560.2283316898 42 42 42 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 -0.0475333439 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 719 A 692 A 692 1109 719 102 102 2560.9467114859 42 42 42 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 -0.0475792477 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 719 A 692 A 692 1109 719 102 102 2560.7181585038 42 42 42 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 -0.0475741931 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 719 A 692 A 692 1109 719 102 102 2560.9095525167 42 42 42 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 -0.0475847565 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 719 A 692 A 692 1109 719 102 102 2561.0178126039 42 42 42 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 -0.0475902027 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 719 A 692 A 692 1109 719 102 102 2561.0438127261 42 42 42 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 -0.0475916285 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 719 A 692 A 692 1109 719 102 102 2561.0400851034 42 42 42 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 -0.0475919106 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 719 A 692 A 692 1109 719 102 102 2560.9894780041 42 42 42 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 -0.0475903346 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 719 A 692 A 692 1109 719 102 102 2560.9193182517 42 42 42 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 -0.0475847469 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 719 A 692 A 692 1109 719 102 102 2560.8812999050 42 42 42 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 -0.0475796576 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 719 A 692 A 692 1109 719 102 102 2560.8741560600 42 42 42 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 -0.0475775038 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 719 A 692 A 692 1109 719 102 102 2560.8817103760 42 42 42 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 -0.0475738390 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 719 A 692 A 692 1109 719 102 102 2560.9040525247 42 42 42 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 -0.0475803625 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 719 A 692 A 692 1109 719 102 102 2560.8973066283 42 42 42 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 -0.0475767381 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= 692 RedAO= T EigKep= 1.16D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 7.78D-07 NBFU= 689 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= 697 697 697 697 697 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.24249442897 -1769.47704936184 -0.234554932864 -1769.78443005724 -0.307380695403 -1769.80596485202 -0.021534794775 -1769.81608999099 -0.010125138972 -1769.81668335143 -0.000593360443 -1769.81673435332 -0.000051001884 -1769.81673707642 -0.000002723104 -1769.81673736153 -0.000000285114 -1769.81673740085 -0.000000039321 -1769.81673740345 -0.000000002590 -1769.81673740424 -0.000000000799 -1769.81673740411 0.000000000137 -1769.81673740419 -0.000000000086 -1769.81673740404 0.000000000154 -1769.81673740 15 1.764549985569e+03 -9.308852011802e+03 3.200118898300e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245673953 LenY= 4245156273 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. -1.37447861e+00 -1.75784526e+00 1.02296493e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 9 9 9 8 8 7 7 7 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 -0.015032705 0.003210948 0.000798277 0.011739918 -0.005008206 -0.011038223 0.008423591 0.010757189 0.009099791 -0.002746018 -0.014403796 0.009020564 0.012102808 -0.006453023 -0.002267067 0.002954314 -0.012205972 -0.000542917 -0.010642105 -0.003358307 0.001591271 0.011550774 -0.014249174 -0.002837096 0.004669821 0.014955701 0.001183402 -0.011276097 0.004587655 -0.000222126 0.000966605 0.001226319 -0.000547075 -0.005302611 -0.002846527 0.005278199 0.000173219 0.004558714 -0.005314651 -0.001307250 0.000308449 -0.000149823 -0.001898504 0.004287225 -0.002324485 -0.000207354 -0.005031736 0.000997095 -0.003709773 0.003172323 -0.002538442 0.005762974 0.004577408 0.001312088 -0.012082892 0.005983745 -0.004039542 -0.015101130 0.005815614 0.002763019 0.016617208 0.004037738 -0.001942263 -0.007251229 0.002286952 -0.000776875 0.002139726 0.002284884 0.004209769 0.000961584 -0.003523262 -0.002961429 -0.000645463 0.003455767 0.003733195 -0.002622933 -0.002645182 -0.003692001 0.007623084 -0.001652718 -0.000460334 -0.000847549 0.000403919 -0.001307898 0.001726225 -0.002290519 -0.000616380 -0.000087189 -0.002148905 -0.000129353 -0.001377804 0.000572894 0.001773015 0.001798501 -0.000484592 0.001553230 0.000473949 0.000356776 -0.000100731 0.000227978 -0.000151434 0.000172157 0.001816613 0.001309511 0.000732841 -0.000940961 -0.001159661 0.000344227 -0.000338889 -0.000224169 -0.000145960 0.000615074 -0.000077167 -0.000033068 0.001635531 -0.000431915 -0.000679255 0.001603223 -0.000234532 -0.000101016 -0.000951793 0.000582556 0.000602771 -0.001212470 -0.000151491 -0.000396899 0.016617208 0.005341575 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1769.82132593912 -1769.82156865602 -0.000242716894 -1769.82156970230 -0.000001046285 -1769.82157105808 -0.000001355779 -1769.82157112011 -0.000000062028 -1769.82157114693 -0.000000026824 -1769.82157114828 -0.000000001343 -1769.82157114837 -0.000000000098 -1769.82157114861 -0.000000000236 -1769.82157114845 0.000000000166 -1769.82157114843 0.000000000016 -1769.82157115 11 1.763766183461e+03 -9.281233593886e+03 3.186798417606e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245673953 LenY= 4245156273 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) PT238105.100S Thu Aug 26 17:40:58 2021 -1.54010870e+00 -1.84549892e+00 6.01661020e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1769.8215711 1.631E-9 4.855E-6 -16.6466715,2.5496173,14.0970541,-3.0984453,0.5836301,1.9146857 C01 [X(C18H15Cl1F3N3O2)] -2.107327 1.1343586 -0.2320005 0.000006013 -0.000001994 -0.000007217 0.000008014 -0.000005055 -0.000005514 -0.000004251 0.000006204 -0.000000025 -0.000009858 -0.000008199 0.000007359 -0.000003164 0.000003816 0.000002082 0.000000587 -0.000004013 0.000001793 0.000013347 0.000005934 0.000003193 -0.000007716 0.000005042 0.000001295 -0.000005952 -0.000003654 0.000008558 0.000005220 -0.000008393 0.000005573 0.000005857 -0.000001375 0.000003280 -0.000006474 -0.000002349 0.000003567 0.000000729 0.000004153 -0.000006381 0.000007646 -0.000005206 0.000003904 -0.000003022 -0.000000116 0.000000429 -0.000001316 -0.000001313 0.000003791 0.000004005 0.000001143 -0.000001109 0.000003534 0.000002904 0.000001683 -0.000009111 0.000019383 0.000013715 0.000008258 0.000004790 -0.000011019 -0.000011403 0.000001271 -0.000003466 -0.000002872 -0.000002163 -0.000005540 -0.000005901 0.000002241 0.000000493 0.000004972 -0.000002631 0.000000900 0.000006666 0.000002508 -0.000001465 -0.000000740 -0.000001646 -0.000002176 -0.000007968 -0.000002090 -0.000007657 -0.000000628 0.000002313 -0.000003570 -0.000001804 0.000001585 0.000001569 0.000002968 -0.000002595 0.000000668 0.000001423 -0.000002428 -0.000002580 0.000000894 -0.000002708 0.000000863 0.000000920 -0.000001771 -0.000002316 0.000001258 -0.000000016 0.000003764 0.000001713 0.000001065 0.000004285 0.000001316 -0.000002261 -0.000002141 -0.000002031 0.000001138 -0.000003012 -0.000001448 0.000001132 0.000002294 0.000000741 -0.000000254 -0.000002787 0.000003048 -0.000002426 0.000000251 -0.000004688 0.000000126 -0.000005129 0.000001221 -0.000002092 -0.000002207 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-330 PAULAPLA Optimization mefentrifluconazole CONF101 octanol EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] 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 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization mefentrifluconazole CONF101 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 35 19 19 19 16 16 14 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 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 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 1 1 1 0 0 2 2 2 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 14.2400000 6.7500000 6.7500000 6.7500000 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 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/mefentrifluconazole/octanol/CONF101/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 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.767 1.3544 1.3521 1.3644 1.4294 0.9722 1.379 1.389 1.3613 1.4583 1.3427 1.3233 1.3273 1.3586 1.5373 1.5553 1.538 1.4172 1.4004 1.0896 1.0878 1.0913 1.0915 1.0919 1.3976 1.5208 1.3896 1.0807 1.3886 1.0808 1.3881 1.0826 1.0788 1.0794 1.3932 1.3899 1.3916 1.0834 1.3936 1.0833 1.3924 1.0827 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 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 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 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 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 108.3287 119.5846 120.7068 109.3719 129.802 102.9606 103.1017 107.7516 111.2577 107.5803 107.3972 113.0871 109.792 125.544 117.8131 116.6164 112.0698 107.1839 108.3624 109.5888 110.4814 109.0559 109.9157 113.1665 108.4903 109.1915 108.1105 107.8234 120.2013 125.4092 114.3863 123.4253 119.4301 117.1412 121.0892 120.9997 117.9096 118.6954 120.247 121.0533 116.2952 123.7219 119.9363 107.6655 105.0367 113.2374 104.6492 114.2706 111.2293 110.2288 122.8021 126.9687 114.3343 121.9182 123.747 121.031 117.7113 121.1485 119.4808 120.088 120.4313 119.5802 119.6145 120.8053 119.1435 120.2912 120.5627 119.0671 120.3229 120.6094 119.1544 119.2689 121.5767 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 42 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 11 12 13 16 17 23 24 21 21 10 28 29 10 28 29 9 37 9 37 9 38 7 37 8 38 14 15 14 15 14 15 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 16 19 16 19 17 33 17 33 18 34 18 34 2 3 4 2 3 4 18 36 18 36 6 17 6 17 6 16 6 16 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 1 26 1 26 1 25 1 25 -156.2592 -38.7814 81.5094 154.0457 -28.4456 -56.1271 127.6291 176.6742 0.2715 -61.5762 178.1548 60.5917 114.0049 -6.264 -123.8272 -0.5174 179.6887 -176.4909 3.7153 0.0572 179.8126 0.5143 -179.7025 -0.3565 179.8932 34.644 -147.2948 -85.3061 92.7551 153.409 -28.5298 64.3461 -176.7942 -56.6053 -177.9612 -59.1015 61.0874 -54.6297 64.23 -175.5811 66.3277 -171.3057 -51.6922 -52.5365 69.8301 -170.5563 -172.4592 -50.0926 69.521 -179.7115 -0.3961 2.2065 -178.478 -179.7003 0.9934 -1.4648 179.229 -1.4446 179.0076 179.1679 -0.3798 -79.5121 44.2589 162.4735 99.8384 -136.3906 -18.1761 -0.114 -179.374 179.2071 -0.053 177.4025 -0.2064 -3.0362 179.3549 -176.4432 0.9793 2.8107 -179.7668 -176.6803 3.317 -0.566 179.4312 176.395 -3.5118 0.1559 -179.7509 0.464 179.8879 -179.5332 -0.1093 0.3458 -179.9513 -179.7486 -0.0457 179.979 0.0383 0.5567 -179.384 179.6133 -0.4461 -0.0888 179.8519 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00316 0.00386 0.00533 0.00593 0.00712 0.00890 0.01230 0.01331 0.01650 0.01742 0.01767 0.01783 0.01860 0.02009 0.02128 0.02170 0.02365 0.02408 0.02500 0.02625 0.02637 0.02712 0.02896 0.02963 0.02979 0.03106 0.03666 0.04285 0.04471 0.04618 0.05079 0.05237 0.05715 0.05913 0.07203 0.07334 0.07822 0.08376 0.10815 0.10995 0.11257 0.11321 0.11524 0.11617 0.11748 0.11979 0.12079 0.12221 0.12337 0.12462 0.13028 0.14280 0.15186 0.15402 0.17062 0.17377 0.17558 0.17757 0.18326 0.18441 0.18696 0.19229 0.19792 0.20936 0.21447 0.21726 0.22052 0.22562 0.23321 0.23850 0.24189 0.24603 0.25075 0.25269 0.25738 0.27310 0.28242 0.30089 0.30153 0.30530 0.30871 0.32434 0.33593 0.33822 0.34160 0.34388 0.34510 0.35047 0.35375 0.35768 0.35904 0.36136 0.36166 0.36235 0.36373 0.36642 0.36935 0.37040 0.37279 0.38516 0.39717 0.40829 0.41269 0.41480 0.43200 0.44981 0.45494 0.46539 0.46766 0.46859 0.47899 0.48571 0.48876 0.50695 0.50964 0.51681 0.53297 0.56250 0.84214 Angle between quadratic step and forces= 80.00 degrees. 1 2 0.00064317 0.00000024 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 3.33906 2.55950 2.55512 2.57837 2.70124 1.83710 2.60592 2.62487 2.57240 2.75573 2.53736 2.50074 2.50829 2.56729 2.90516 2.93905 2.90646 2.67810 2.64628 2.05899 2.05566 2.06231 2.06264 2.06332 2.64104 2.87398 2.62595 2.04221 2.62401 2.04239 2.62309 2.04577 2.03870 2.03970 2.63272 2.62651 2.62980 2.04736 2.63357 2.04713 2.63132 2.04604 2.62801 2.04592 1.89069 2.08714 2.10673 1.90890 2.26547 1.79700 1.79946 1.88062 1.94181 1.87763 1.87443 1.97374 1.91623 2.19116 2.05623 2.03534 1.95599 1.87071 1.89128 1.91268 1.92826 1.90338 1.91839 1.97513 1.89351 1.90575 1.88688 1.88187 2.09791 2.18880 1.99642 2.15418 2.08445 2.04450 2.11341 2.11184 2.05791 2.07163 2.09871 2.11278 2.02973 2.15935 2.09328 1.87912 1.83324 1.97637 1.82647 1.99440 1.94132 1.92385 2.14330 2.21602 1.99551 2.12787 2.15979 2.11239 2.05445 2.11444 2.08533 2.09593 2.10192 2.08707 2.08767 2.10845 2.07945 2.09948 2.10422 2.07811 2.10003 2.10503 2.07964 2.08163 2.12191 -2.72724 -0.67686 1.42261 2.68861 -0.49647 -0.97960 2.22755 3.08355 0.00474 -1.07471 3.10939 1.05752 1.98976 -0.10933 -2.16119 -0.00903 3.13616 -3.08035 0.06484 0.00100 3.13832 0.00898 -3.13640 -0.00622 3.13973 0.60465 -2.57078 -1.48887 1.61888 2.67749 -0.49794 1.12305 -3.08564 -0.98795 -3.10601 -1.03152 1.06618 -0.95347 1.12102 -3.06447 1.15764 -2.98985 -0.90220 -0.91694 1.21876 -2.97677 -3.00998 -0.87428 1.21337 -3.13656 -0.00691 0.03851 -3.11503 -3.13636 0.01734 -0.02557 3.12814 -0.02521 3.12427 3.12707 -0.00663 -1.38775 0.77246 2.83570 1.74251 -2.38047 -0.31723 -0.00199 -3.13067 3.12775 -0.00093 3.09626 -0.00360 -0.05299 3.13033 -3.07951 0.01709 0.04906 -3.13752 -3.08365 0.05789 -0.00988 3.13167 3.07867 -0.06129 0.00272 -3.13724 0.00810 3.13964 -3.13345 -0.00191 0.00603 -3.14074 -3.13720 -0.00080 3.14123 0.00067 0.00972 -3.13084 3.13484 -0.00779 -0.00155 3.13901 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00002 0.00003 -0.00003 0.00001 0.00003 -0.00000 -0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00004 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00005 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00004 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00003 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00004 -0.00005 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00003 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00081 -0.00084 0.00057 0.00060 0.00006 0.00002 0.00007 0.00008 0.00006 0.00011 0.00013 0.00011 -0.00006 -0.00000 -0.00010 -0.00004 0.00002 -0.00001 0.00006 0.00000 -0.00005 -0.00002 -0.00018 -0.00022 -0.00020 -0.00024 -0.00019 -0.00023 -0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00004 -0.00003 -0.00002 -0.00000 0.00000 0.00001 0.00000 0.00014 0.00004 0.00017 0.00002 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00015 -0.00013 -0.00005 -0.00004 -0.00002 0.00008 0.00009 0.00011 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00000 -0.00005 -0.00002 0.00006 0.00002 0.00005 0.00002 0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00005 0.00004 -0.00001 -0.00000 0.00000 0.00001 -0.00003 0.00005 -0.00002 0.00003 -0.00003 0.00001 0.00003 -0.00000 -0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00004 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00005 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00004 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00003 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00004 -0.00005 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00003 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00081 -0.00084 0.00057 0.00060 0.00006 0.00002 0.00007 0.00008 0.00006 0.00011 0.00013 0.00011 -0.00006 -0.00000 -0.00010 -0.00004 0.00002 -0.00001 0.00006 0.00000 -0.00005 -0.00002 -0.00018 -0.00022 -0.00020 -0.00024 -0.00019 -0.00023 -0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00004 -0.00003 -0.00002 -0.00000 0.00000 0.00001 0.00000 0.00014 0.00004 0.00017 0.00002 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00015 -0.00013 -0.00005 -0.00004 -0.00002 0.00008 0.00009 0.00011 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00000 -0.00005 -0.00002 0.00006 0.00002 0.00005 0.00002 0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00005 0.00004 -0.00001 -0.00000 0.00000 0.00001 3.33903 2.55954 2.55510 2.57840 2.70121 1.83711 2.60595 2.62487 2.57237 2.75575 2.53736 2.50073 2.50827 2.56728 2.90516 2.93904 2.90650 2.67809 2.64630 2.05899 2.05566 2.06231 2.06263 2.06332 2.64106 2.87393 2.62594 2.04221 2.62400 2.04239 2.62310 2.04577 2.03870 2.03970 2.63274 2.62650 2.62979 2.04736 2.63358 2.04713 2.63133 2.04604 2.62801 2.04592 1.89070 2.08714 2.10674 1.90890 2.26546 1.79700 1.79946 1.88066 1.94182 1.87761 1.87441 1.97373 1.91624 2.19118 2.05620 2.03534 1.95599 1.87070 1.89129 1.91268 1.92826 1.90341 1.91837 1.97515 1.89349 1.90575 1.88689 1.88188 2.09792 2.18878 1.99643 2.15417 2.08445 2.04451 2.11339 2.11184 2.05793 2.07163 2.09872 2.11276 2.02977 2.15931 2.09329 1.87913 1.83322 1.97638 1.82651 1.99437 1.94130 1.92385 2.14329 2.21603 1.99551 2.12787 2.15979 2.11241 2.05443 2.11444 2.08533 2.09591 2.10194 2.08707 2.08766 2.10846 2.07945 2.09951 2.10419 2.07812 2.10005 2.10501 2.07964 2.08163 2.12191 -2.72722 -0.67684 1.42263 2.68780 -0.49731 -0.97903 2.22815 3.08360 0.00476 -1.07464 3.10947 1.05759 1.98987 -0.10920 -2.16108 -0.00909 3.13616 -3.08044 0.06480 0.00102 3.13831 0.00904 -3.13640 -0.00627 3.13971 0.60447 -2.57100 -1.48907 1.61864 2.67730 -0.49817 1.12303 -3.08568 -0.98797 -3.10598 -1.03151 1.06620 -0.95347 1.12100 -3.06447 1.15763 -2.98985 -0.90219 -0.91697 1.21873 -2.97679 -3.00999 -0.87428 1.21338 -3.13655 -0.00677 0.03855 -3.11485 -3.13635 0.01736 -0.02558 3.12813 -0.02524 3.12426 3.12692 -0.00676 -1.38780 0.77242 2.83568 1.74259 -2.38038 -0.31713 -0.00200 -3.13068 3.12773 -0.00095 3.09623 -0.00360 -0.05304 3.13031 -3.07946 0.01712 0.04911 -3.13750 -3.08364 0.05788 -0.00989 3.13163 3.07868 -0.06131 0.00274 -3.13724 0.00810 3.13961 -3.13343 -0.00192 0.00602 -3.14077 -3.13720 -0.00080 3.14125 0.00068 0.00977 -3.13080 3.13483 -0.00779 -0.00155 3.13902 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.003176 0.000643 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.778488e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2560.8973066283 42 42 42 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 -0.0475767381 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 11.246053 0.000000 11.117072 2.184983 0.000000 10.314743 2.157543 2.150106 0.000000 11.413416 2.737714 2.681099 4.190299 0.000000 5.909488 5.486531 5.843594 4.709202 6.359589 0.000000 11.866126 5.312868 3.968990 5.964908 2.985672 7.833404 0.000000 13.007779 5.137737 3.967654 6.076549 2.877514 8.585777 1.361254 0.000000 13.574464 7.272699 5.991244 8.070504 4.794078 9.935224 2.190240 2.253551 0.000000 10.322991 3.581948 3.073043 4.493271 1.429435 5.738728 2.499957 3.055592 4.488808 0.000000 9.024300 3.260856 3.034992 3.714364 2.397232 4.203330 3.809107 4.468972 5.896145 1.537342 0.000000 10.578149 4.421881 3.075746 4.827420 2.464599 6.393870 1.458269 2.450897 3.615631 1.555277 2.492407 0.000000 10.521890 4.801386 4.589372 5.933774 2.395188 6.445273 2.922632 3.516001 4.349929 1.538034 2.565803 2.530687 0.000000 9.055605 2.402677 2.414889 2.382724 2.902299 3.649882 4.692381 5.153199 6.861086 2.627725 1.417190 3.352571 3.877688 0.000000 7.873562 4.498622 4.360829 4.750476 3.622690 3.680943 4.588801 5.471612 6.517880 2.516619 1.400352 3.311561 2.874408 2.397424 0.000000 8.009978 3.261804 3.528963 2.622926 4.259415 2.350798 5.968304 6.522942 8.141057 3.889635 2.440151 4.561556 4.960067 1.397580 2.748369 0.000000 6.654278 5.030566 5.075285 4.893475 4.793371 2.440024 5.888649 6.779800 7.851530 3.828863 2.456780 4.536610 4.234086 2.802954 1.389593 2.403877 0.000000 6.745391 4.511222 4.730020 3.995432 5.040241 1.378991 6.477969 7.227484 8.578048 4.361986 2.827891 5.049728 5.108212 2.426011 2.389570 1.388568 1.388082 0.000000 10.373522 1.354427 1.352111 1.364416 2.835845 4.795145 4.815367 4.920067 6.923719 3.192119 2.611330 3.706617 4.620526 1.520845 3.842726 2.453851 4.317198 3.761391 0.000000 12.260847 6.638644 5.277346 7.247840 4.207417 8.749499 1.342713 2.206453 1.327327 3.574038 4.843817 2.536976 3.537341 5.864840 5.358715 7.068582 6.652690 7.411634 6.118635 0.000000 13.938258 6.421227 5.267376 7.390281 4.074073 9.783229 2.100538 1.323334 1.358550 4.171267 5.640652 3.498086 4.271422 6.431935 6.508280 7.789969 7.853080 8.415550 6.243347 2.103563 0.000000 4.522337 6.800727 6.967033 5.966968 7.397180 1.389019 8.539292 9.435781 10.556278 6.584883 5.093381 7.114693 7.126786 4.786547 4.267702 3.590930 2.894636 2.392139 6.030326 9.307183 10.563609 0.000000 4.024934 7.371146 7.122001 6.337047 7.716579 2.421872 8.376093 9.396109 10.319143 6.741560 5.342291 6.978164 7.310533 5.159918 4.473315 4.121993 3.241447 3.006742 6.402183 9.021763 10.460659 1.393178 0.000000 4.026052 7.753851 8.169273 7.079654 8.394666 2.378375 9.692648 10.571828 11.669250 7.623779 6.152154 8.294539 8.001342 5.896372 5.233169 4.689360 3.850569 3.483032 7.139556 10.434163 11.683836 1.389887 2.424031 0.000000 2.730970 8.749998 8.447162 7.713131 8.961981 3.683766 9.410612 10.510328 11.242482 7.900585 6.568654 8.066629 8.330406 6.507537 5.568765 5.505671 4.369215 4.338850 7.775200 9.924627 11.505283 2.405381 1.391631 2.797084 0.000000 2.731098 9.078408 9.351721 8.336536 9.558256 3.657156 10.607025 11.580607 12.501430 8.672552 7.248967 9.236221 8.950573 7.110396 6.202815 5.945879 4.844894 4.685754 8.396730 11.232188 12.635350 2.405478 2.798541 1.393625 2.429169 0.000000 1.766953 9.501078 9.455812 8.594597 9.793338 4.142713 10.462103 11.534911 12.288175 8.776848 7.410094 9.117052 9.081376 7.352550 6.328000 6.266310 5.039940 5.009717 8.655319 10.982769 12.536052 2.755390 2.400598 2.399871 1.392432 1.390685 0.000000 9.840226 5.213529 3.857587 5.360054 3.392203 6.191755 2.062174 3.319003 3.918657 2.177690 2.706425 1.089573 2.795817 3.692232 3.073325 4.679105 4.210864 4.898110 4.351725 2.642136 4.150150 6.716285 6.415991 7.900628 7.389080 8.717024 8.472829 0.000000 10.707473 4.040334 2.284360 4.108712 2.709551 6.297215 2.075893 2.734855 4.184217 2.187731 2.735644 1.087806 3.479772 3.126909 3.747045 4.312943 4.786684 5.017019 3.156231 3.223952 3.887685 7.100279 6.937269 8.356685 8.088084 9.340550 9.203893 1.773255 0.000000 10.405239 4.757431 5.025407 6.079210 2.696235 6.228471 3.964857 4.397686 5.335395 2.167962 2.756958 3.479588 1.091326 3.964513 2.899420 4.902791 4.106685 4.965778 4.785252 4.605880 5.164645 6.940728 7.314054 7.667828 8.336869 8.656403 8.942007 3.749297 4.320698 0.000000 9.975517 5.658940 5.232051 6.527278 3.365024 6.477409 3.137019 4.039123 4.390342 2.208573 2.938477 2.735808 1.091502 4.348286 2.801465 5.275443 4.104005 5.183715 5.287364 3.420921 4.638069 6.958655 6.989743 7.823437 7.879585 8.636117 8.644401 2.565572 3.771403 1.779190 0.000000 11.580157 5.226351 4.948170 6.530470 2.558105 7.496159 2.649296 2.959194 3.636660 2.150089 3.485300 2.822427 1.091862 4.693393 3.951081 5.884230 5.319189 6.147559 5.180909 3.114165 3.489567 8.209307 8.372916 9.089827 9.388349 10.040857 10.159462 3.257007 3.776151 1.767472 1.764399 0.000000 8.047566 5.324360 5.097406 5.746604 3.940811 4.546566 4.447213 5.431892 6.138051 2.681602 2.148509 3.385024 2.476555 3.385548 1.080694 3.828636 2.114000 3.353644 4.744864 4.982270 6.303657 4.918609 5.009314 5.771346 5.924481 6.589444 6.638915 2.976698 4.077770 2.552684 2.061119 3.535472 0.000000 8.285830 3.347110 3.771730 2.232718 4.947907 2.521738 6.763076 7.209600 8.950347 4.783830 3.426523 5.384739 5.942451 2.162691 3.828811 1.080786 3.368987 2.121591 2.622603 7.919367 8.509323 3.835596 4.438419 4.869151 5.818271 6.155041 6.535125 5.572439 4.972550 5.869067 6.318897 6.815297 4.908780 0.000000 12.210642 3.353296 2.947264 4.756545 0.972154 7.259490 2.516451 2.047826 4.092782 1.965287 3.213413 2.480454 2.727726 3.732424 4.409494 5.119989 5.642500 5.928120 3.460750 3.716426 3.216406 8.272392 8.507188 9.307153 9.732167 10.445111 10.618247 3.515909 2.713934 3.222841 3.657543 2.512216 4.607165 5.770328 0.000000 5.833961 6.087877 6.134420 5.937886 5.719348 2.721417 6.603052 7.582186 8.439684 4.665031 3.427894 5.317376 4.807674 3.885408 2.149067 3.392159 1.082573 2.156160 5.399519 7.215148 8.572587 2.658661 2.926797 3.384233 3.794550 4.165011 4.318441 4.837108 5.665324 4.625431 4.483636 5.894903 2.428057 4.267732 6.545192 0.000000 11.654448 7.223241 5.826167 7.656879 4.853797 8.631678 2.129847 3.233973 2.155919 3.944111 5.004799 2.869353 3.776254 6.108905 5.255936 7.182416 6.468913 7.342655 6.574323 1.078833 3.160975 9.034641 8.630874 10.144088 9.416592 10.829011 10.480152 2.535709 3.612745 4.836889 3.340619 3.558093 4.755296 8.083960 4.525050 6.898109 0.000000 14.973135 6.891009 5.871588 7.989331 4.680757 10.663579 3.141152 2.103952 2.154043 5.021049 6.503646 4.482159 5.096829 7.212125 7.440375 8.595532 8.788014 9.298221 6.868697 3.146513 1.079365 11.503937 11.453194 12.611115 12.527602 13.601866 13.545941 5.202083 4.780538 5.887912 5.557875 4.219256 7.261529 9.260330 3.745163 9.535517 4.175402 0.000000 4.884405 6.893994 6.372371 5.733391 7.166472 2.665089 7.613258 8.643839 9.562117 6.171917 4.837902 6.221633 6.878331 4.635289 4.129186 3.742307 3.109992 2.862163 5.801167 8.264000 9.704126 2.151310 1.083415 3.402079 2.153545 3.881883 3.388261 5.648016 6.095120 7.026744 6.566569 7.899833 4.712923 4.093558 7.892114 3.061718 7.886255 10.700882 0.000000 4.890051 7.592694 8.295728 7.099822 8.399044 2.588040 9.994730 10.774015 11.990496 7.770801 6.306399 8.610869 8.117123 5.983099 5.478084 4.772680 4.153096 3.688241 7.156335 10.805052 11.912288 2.143222 3.399248 1.083297 3.880241 2.159174 3.389818 8.329763 8.685116 7.656236 8.052257 9.186969 6.053904 4.877162 9.345662 3.798069 10.597483 12.790647 4.286609 0.000000 2.869554 9.340397 8.801503 8.210281 9.406269 4.567871 9.531276 10.693584 11.270158 8.271708 7.036200 8.244490 8.707775 7.041205 6.058944 6.148499 5.001090 5.066986 8.272268 9.943160 11.626618 3.390375 2.151487 3.879771 1.082716 3.408394 2.155069 7.477040 8.248968 8.831271 8.171514 9.728619 6.332375 6.483678 10.110046 4.449711 9.356193 12.671027 2.486504 4.962942 0.000000 2.871287 9.877728 10.292350 9.225598 10.390059 4.529079 11.539315 12.494673 13.409717 9.539211 8.129838 10.184682 9.731557 8.004754 7.061646 6.834308 5.720888 5.585110 9.284057 12.154798 13.541216 3.389878 3.881182 2.153568 3.408944 1.082656 2.153934 9.679910 10.326336 9.354551 9.423181 10.815840 7.399925 7.012166 11.295916 4.997619 11.749924 14.495889 4.964529 2.495012 4.300579 0.000000 C18H15ClF3N3O2 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 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3300312 0.0694241 0.0610334 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= 692 RedAO= T EigKep= 1.16D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 7.78D-07 NBFU= 689 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= 698 698 698 698 698 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.82157114845 -1769.82157115 1 1.763766182823e+03 -9.281233593918e+03 3.186798418276e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245673953 LenY= 4245156273 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13098 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 5.99D-14 1.00D-09 XBig12= 3.30D+02 8.66D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 5.99D-14 1.00D-09 XBig12= 6.08D+01 9.67D-01. 126 vectors produced by pass 2 Test12= 5.99D-14 1.00D-09 XBig12= 4.97D-01 6.67D-02. 126 vectors produced by pass 3 Test12= 5.99D-14 1.00D-09 XBig12= 2.69D-03 3.76D-03. 126 vectors produced by pass 4 Test12= 5.99D-14 1.00D-09 XBig12= 8.46D-06 1.95D-04. 123 vectors produced by pass 5 Test12= 5.99D-14 1.00D-09 XBig12= 1.73D-08 8.99D-06. 59 vectors produced by pass 6 Test12= 5.99D-14 1.00D-09 XBig12= 2.55D-11 2.64D-07. 3 vectors produced by pass 7 Test12= 5.99D-14 1.00D-09 XBig12= 3.27D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 815 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 337.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 440.285 17.196 323.802 -7.214 9.428 249.755 457.917 24.110 383.609 -9.990 11.767 292.315 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT138358S Thu Aug 26 19:17:09 2021 -1.54010885e+00 -1.84549891e+00 6.01661346e-02 4.40285001e+02 1.71955545e+01 3.23801979e+02 -7.21422528e+00 9.42803321e+00 2.49755340e+02 -6.2690 -0.0013 -0.0006 0.0007 1.0337 5.4937 11.8302 20.5510 31.8125 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 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-0.000005128 0.000001219 -0.000002093 -0.000002208 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 26-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] 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 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/octanol/C #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 mefentrifluconazole CONF101 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 35 19 19 19 16 16 14 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 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 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 1 1 1 0 0 2 2 2 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 14.2400000 6.7500000 6.7500000 6.7500000 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 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 719 A 692 A 692 1109 719 102 102 2560.8973066283 42 42 42 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 -0.0475767381 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 11.246053 0.000000 11.117072 2.184983 0.000000 10.314743 2.157543 2.150106 0.000000 11.413416 2.737714 2.681099 4.190299 0.000000 5.909488 5.486531 5.843594 4.709202 6.359589 0.000000 11.866126 5.312868 3.968990 5.964908 2.985672 7.833404 0.000000 13.007779 5.137737 3.967654 6.076549 2.877514 8.585777 1.361254 0.000000 13.574464 7.272699 5.991244 8.070504 4.794078 9.935224 2.190240 2.253551 0.000000 10.322991 3.581948 3.073043 4.493271 1.429435 5.738728 2.499957 3.055592 4.488808 0.000000 9.024300 3.260856 3.034992 3.714364 2.397232 4.203330 3.809107 4.468972 5.896145 1.537342 0.000000 10.578149 4.421881 3.075746 4.827420 2.464599 6.393870 1.458269 2.450897 3.615631 1.555277 2.492407 0.000000 10.521890 4.801386 4.589372 5.933774 2.395188 6.445273 2.922632 3.516001 4.349929 1.538034 2.565803 2.530687 0.000000 9.055605 2.402677 2.414889 2.382724 2.902299 3.649882 4.692381 5.153199 6.861086 2.627725 1.417190 3.352571 3.877688 0.000000 7.873562 4.498622 4.360829 4.750476 3.622690 3.680943 4.588801 5.471612 6.517880 2.516619 1.400352 3.311561 2.874408 2.397424 0.000000 8.009978 3.261804 3.528963 2.622926 4.259415 2.350798 5.968304 6.522942 8.141057 3.889635 2.440151 4.561556 4.960067 1.397580 2.748369 0.000000 6.654278 5.030566 5.075285 4.893475 4.793371 2.440024 5.888649 6.779800 7.851530 3.828863 2.456780 4.536610 4.234086 2.802954 1.389593 2.403877 0.000000 6.745391 4.511222 4.730020 3.995432 5.040241 1.378991 6.477969 7.227484 8.578048 4.361986 2.827891 5.049728 5.108212 2.426011 2.389570 1.388568 1.388082 0.000000 10.373522 1.354427 1.352111 1.364416 2.835845 4.795145 4.815367 4.920067 6.923719 3.192119 2.611330 3.706617 4.620526 1.520845 3.842726 2.453851 4.317198 3.761391 0.000000 12.260847 6.638644 5.277346 7.247840 4.207417 8.749499 1.342713 2.206453 1.327327 3.574038 4.843817 2.536976 3.537341 5.864840 5.358715 7.068582 6.652690 7.411634 6.118635 0.000000 13.938258 6.421227 5.267376 7.390281 4.074073 9.783229 2.100538 1.323334 1.358550 4.171267 5.640652 3.498086 4.271422 6.431935 6.508280 7.789969 7.853080 8.415550 6.243347 2.103563 0.000000 4.522337 6.800727 6.967033 5.966968 7.397180 1.389019 8.539292 9.435781 10.556278 6.584883 5.093381 7.114693 7.126786 4.786547 4.267702 3.590930 2.894636 2.392139 6.030326 9.307183 10.563609 0.000000 4.024934 7.371146 7.122001 6.337047 7.716579 2.421872 8.376093 9.396109 10.319143 6.741560 5.342291 6.978164 7.310533 5.159918 4.473315 4.121993 3.241447 3.006742 6.402183 9.021763 10.460659 1.393178 0.000000 4.026052 7.753851 8.169273 7.079654 8.394666 2.378375 9.692648 10.571828 11.669250 7.623779 6.152154 8.294539 8.001342 5.896372 5.233169 4.689360 3.850569 3.483032 7.139556 10.434163 11.683836 1.389887 2.424031 0.000000 2.730970 8.749998 8.447162 7.713131 8.961981 3.683766 9.410612 10.510328 11.242482 7.900585 6.568654 8.066629 8.330406 6.507537 5.568765 5.505671 4.369215 4.338850 7.775200 9.924627 11.505283 2.405381 1.391631 2.797084 0.000000 2.731098 9.078408 9.351721 8.336536 9.558256 3.657156 10.607025 11.580607 12.501430 8.672552 7.248967 9.236221 8.950573 7.110396 6.202815 5.945879 4.844894 4.685754 8.396730 11.232188 12.635350 2.405478 2.798541 1.393625 2.429169 0.000000 1.766953 9.501078 9.455812 8.594597 9.793338 4.142713 10.462103 11.534911 12.288175 8.776848 7.410094 9.117052 9.081376 7.352550 6.328000 6.266310 5.039940 5.009717 8.655319 10.982769 12.536052 2.755390 2.400598 2.399871 1.392432 1.390685 0.000000 9.840226 5.213529 3.857587 5.360054 3.392203 6.191755 2.062174 3.319003 3.918657 2.177690 2.706425 1.089573 2.795817 3.692232 3.073325 4.679105 4.210864 4.898110 4.351725 2.642136 4.150150 6.716285 6.415991 7.900628 7.389080 8.717024 8.472829 0.000000 10.707473 4.040334 2.284360 4.108712 2.709551 6.297215 2.075893 2.734855 4.184217 2.187731 2.735644 1.087806 3.479772 3.126909 3.747045 4.312943 4.786684 5.017019 3.156231 3.223952 3.887685 7.100279 6.937269 8.356685 8.088084 9.340550 9.203893 1.773255 0.000000 10.405239 4.757431 5.025407 6.079210 2.696235 6.228471 3.964857 4.397686 5.335395 2.167962 2.756958 3.479588 1.091326 3.964513 2.899420 4.902791 4.106685 4.965778 4.785252 4.605880 5.164645 6.940728 7.314054 7.667828 8.336869 8.656403 8.942007 3.749297 4.320698 0.000000 9.975517 5.658940 5.232051 6.527278 3.365024 6.477409 3.137019 4.039123 4.390342 2.208573 2.938477 2.735808 1.091502 4.348286 2.801465 5.275443 4.104005 5.183715 5.287364 3.420921 4.638069 6.958655 6.989743 7.823437 7.879585 8.636117 8.644401 2.565572 3.771403 1.779190 0.000000 11.580157 5.226351 4.948170 6.530470 2.558105 7.496159 2.649296 2.959194 3.636660 2.150089 3.485300 2.822427 1.091862 4.693393 3.951081 5.884230 5.319189 6.147559 5.180909 3.114165 3.489567 8.209307 8.372916 9.089827 9.388349 10.040857 10.159462 3.257007 3.776151 1.767472 1.764399 0.000000 8.047566 5.324360 5.097406 5.746604 3.940811 4.546566 4.447213 5.431892 6.138051 2.681602 2.148509 3.385024 2.476555 3.385548 1.080694 3.828636 2.114000 3.353644 4.744864 4.982270 6.303657 4.918609 5.009314 5.771346 5.924481 6.589444 6.638915 2.976698 4.077770 2.552684 2.061119 3.535472 0.000000 8.285830 3.347110 3.771730 2.232718 4.947907 2.521738 6.763076 7.209600 8.950347 4.783830 3.426523 5.384739 5.942451 2.162691 3.828811 1.080786 3.368987 2.121591 2.622603 7.919367 8.509323 3.835596 4.438419 4.869151 5.818271 6.155041 6.535125 5.572439 4.972550 5.869067 6.318897 6.815297 4.908780 0.000000 12.210642 3.353296 2.947264 4.756545 0.972154 7.259490 2.516451 2.047826 4.092782 1.965287 3.213413 2.480454 2.727726 3.732424 4.409494 5.119989 5.642500 5.928120 3.460750 3.716426 3.216406 8.272392 8.507188 9.307153 9.732167 10.445111 10.618247 3.515909 2.713934 3.222841 3.657543 2.512216 4.607165 5.770328 0.000000 5.833961 6.087877 6.134420 5.937886 5.719348 2.721417 6.603052 7.582186 8.439684 4.665031 3.427894 5.317376 4.807674 3.885408 2.149067 3.392159 1.082573 2.156160 5.399519 7.215148 8.572587 2.658661 2.926797 3.384233 3.794550 4.165011 4.318441 4.837108 5.665324 4.625431 4.483636 5.894903 2.428057 4.267732 6.545192 0.000000 11.654448 7.223241 5.826167 7.656879 4.853797 8.631678 2.129847 3.233973 2.155919 3.944111 5.004799 2.869353 3.776254 6.108905 5.255936 7.182416 6.468913 7.342655 6.574323 1.078833 3.160975 9.034641 8.630874 10.144088 9.416592 10.829011 10.480152 2.535709 3.612745 4.836889 3.340619 3.558093 4.755296 8.083960 4.525050 6.898109 0.000000 14.973135 6.891009 5.871588 7.989331 4.680757 10.663579 3.141152 2.103952 2.154043 5.021049 6.503646 4.482159 5.096829 7.212125 7.440375 8.595532 8.788014 9.298221 6.868697 3.146513 1.079365 11.503937 11.453194 12.611115 12.527602 13.601866 13.545941 5.202083 4.780538 5.887912 5.557875 4.219256 7.261529 9.260330 3.745163 9.535517 4.175402 0.000000 4.884405 6.893994 6.372371 5.733391 7.166472 2.665089 7.613258 8.643839 9.562117 6.171917 4.837902 6.221633 6.878331 4.635289 4.129186 3.742307 3.109992 2.862163 5.801167 8.264000 9.704126 2.151310 1.083415 3.402079 2.153545 3.881883 3.388261 5.648016 6.095120 7.026744 6.566569 7.899833 4.712923 4.093558 7.892114 3.061718 7.886255 10.700882 0.000000 4.890051 7.592694 8.295728 7.099822 8.399044 2.588040 9.994730 10.774015 11.990496 7.770801 6.306399 8.610869 8.117123 5.983099 5.478084 4.772680 4.153096 3.688241 7.156335 10.805052 11.912288 2.143222 3.399248 1.083297 3.880241 2.159174 3.389818 8.329763 8.685116 7.656236 8.052257 9.186969 6.053904 4.877162 9.345662 3.798069 10.597483 12.790647 4.286609 0.000000 2.869554 9.340397 8.801503 8.210281 9.406269 4.567871 9.531276 10.693584 11.270158 8.271708 7.036200 8.244490 8.707775 7.041205 6.058944 6.148499 5.001090 5.066986 8.272268 9.943160 11.626618 3.390375 2.151487 3.879771 1.082716 3.408394 2.155069 7.477040 8.248968 8.831271 8.171514 9.728619 6.332375 6.483678 10.110046 4.449711 9.356193 12.671027 2.486504 4.962942 0.000000 2.871287 9.877728 10.292350 9.225598 10.390059 4.529079 11.539315 12.494673 13.409717 9.539211 8.129838 10.184682 9.731557 8.004754 7.061646 6.834308 5.720888 5.585110 9.284057 12.154798 13.541216 3.389878 3.881182 2.153568 3.408944 1.082656 2.153934 9.679910 10.326336 9.354551 9.423181 10.815840 7.399925 7.012166 11.295916 4.997619 11.749924 14.495889 4.964529 2.495012 4.300579 0.000000 C18H15ClF3N3O2 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 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3300312 0.0694241 0.0610334 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= 692 RedAO= T EigKep= 1.16D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 7.78D-07 NBFU= 689 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= 698 698 698 698 698 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.82157114831 -1769.82157115 1 1.763766183541e+03 -9.281233593985e+03 3.186798417625e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245673953 LenY= 4245156273 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. PT1181.900S Thu Aug 26 19:18:03 2021 GINC-CIBELES2-330 PAULAPLA 26-Aug-2021 0 Wavefunction mefentrifluconazole CONF101 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8215711 RMSD=5.548e-09 Dipole=-2.107327,1.1343587,-0.2320005 Quadrupole=-16.646671,2.5496173,14.0970537,-3.0984453,0.5836301,1.9146858 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -7.6737532979 -0.9637778244 -0.2043655384 0 3.5242775933 -2.0005915123 -0.2575404834 0 3.3095959703 -0.7158970462 1.496775123 0 2.3679798198 -2.6481582253 1.4449936722 0 3.6054421955 0.687842984 -0.7682371731 0 -1.9452061977 -2.3974920157 -0.4285519391 0 3.3902578303 3.1968350437 0.8357860582 0 4.7124194711 2.9070072156 0.6912132302 0 4.4089835474 5.1357295923 0.8298265041 0 2.3739735093 1.3792205306 -0.5474081967 0 1.2533061844 0.3292797942 -0.4756480536 0 2.3885694073 2.1373394999 0.8105051918 0 2.1898230473 2.3800395135 -1.7006640754 0 1.3776678084 -0.9724150993 0.0707522808 0 -0.0125389855 0.691075176 -0.9528537139 0 0.2831608085 -1.8414837622 0.0729339254 0 -1.1087824394 -0.1627474826 -0.9384826035 0 -0.9491903688 -1.4437786126 -0.4283258587 0 2.6455034768 -1.5578096581 0.6731438846 0 3.2316034419 4.528098698 0.909569464 0 5.2801872875 4.1023529594 0.6927282663 0 -3.2753107613 -1.9999666066 -0.3819781732 0 -3.7457525327 -1.1849470082 0.6453344312 0 -4.1357021788 -2.5072098924 -1.3485276688 0 -5.0985355944 -0.8628858696 0.6991124148 0 -5.492691352 -2.1944897912 -1.2939587758 0 -5.9559753431 -1.3720601589 -0.2726931142 0 1.4194547116 2.6065352324 0.9773625115 0 2.5959017623 1.4501481648 1.6278816509 0 2.0453863227 1.8428395615 -2.63957116 0 1.3532963722 3.0639629752 -1.5462344486 0 3.0989067932 2.9784017372 -1.7883656261 0 -0.1616174106 1.6778498079 -1.3675224416 0 0.3679243561 -2.8423888958 0.4718114843 0 4.3323748956 1.2482995551 -0.4480177237 0 -2.0623806822 0.1674933491 -1.3303439475 0 2.2661195413 4.9963140005 1.0213531402 0 6.3479752218 4.2270671202 0.5962741718 0 -3.0613193728 -0.806423885 1.3950408125 0 -3.7438016929 -3.1419102416 -2.1340858077 0 -5.4785952644 -0.2320250123 1.4927384165 0 -6.1737500331 -2.5836867307 -2.0401683623 Gaussian 16 26-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] 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 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/octanol/C #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 mefentrifluconazole CONF101 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 35 19 19 19 16 16 14 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 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 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 1 1 1 0 0 2 2 2 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 14.2400000 6.7500000 6.7500000 6.7500000 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 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 719 A 692 A 692 1109 719 102 102 2560.8973066283 42 42 42 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 -0.0475767381 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 11.246053 0.000000 11.117072 2.184983 0.000000 10.314743 2.157543 2.150106 0.000000 11.413416 2.737714 2.681099 4.190299 0.000000 5.909488 5.486531 5.843594 4.709202 6.359589 0.000000 11.866126 5.312868 3.968990 5.964908 2.985672 7.833404 0.000000 13.007779 5.137737 3.967654 6.076549 2.877514 8.585777 1.361254 0.000000 13.574464 7.272699 5.991244 8.070504 4.794078 9.935224 2.190240 2.253551 0.000000 10.322991 3.581948 3.073043 4.493271 1.429435 5.738728 2.499957 3.055592 4.488808 0.000000 9.024300 3.260856 3.034992 3.714364 2.397232 4.203330 3.809107 4.468972 5.896145 1.537342 0.000000 10.578149 4.421881 3.075746 4.827420 2.464599 6.393870 1.458269 2.450897 3.615631 1.555277 2.492407 0.000000 10.521890 4.801386 4.589372 5.933774 2.395188 6.445273 2.922632 3.516001 4.349929 1.538034 2.565803 2.530687 0.000000 9.055605 2.402677 2.414889 2.382724 2.902299 3.649882 4.692381 5.153199 6.861086 2.627725 1.417190 3.352571 3.877688 0.000000 7.873562 4.498622 4.360829 4.750476 3.622690 3.680943 4.588801 5.471612 6.517880 2.516619 1.400352 3.311561 2.874408 2.397424 0.000000 8.009978 3.261804 3.528963 2.622926 4.259415 2.350798 5.968304 6.522942 8.141057 3.889635 2.440151 4.561556 4.960067 1.397580 2.748369 0.000000 6.654278 5.030566 5.075285 4.893475 4.793371 2.440024 5.888649 6.779800 7.851530 3.828863 2.456780 4.536610 4.234086 2.802954 1.389593 2.403877 0.000000 6.745391 4.511222 4.730020 3.995432 5.040241 1.378991 6.477969 7.227484 8.578048 4.361986 2.827891 5.049728 5.108212 2.426011 2.389570 1.388568 1.388082 0.000000 10.373522 1.354427 1.352111 1.364416 2.835845 4.795145 4.815367 4.920067 6.923719 3.192119 2.611330 3.706617 4.620526 1.520845 3.842726 2.453851 4.317198 3.761391 0.000000 12.260847 6.638644 5.277346 7.247840 4.207417 8.749499 1.342713 2.206453 1.327327 3.574038 4.843817 2.536976 3.537341 5.864840 5.358715 7.068582 6.652690 7.411634 6.118635 0.000000 13.938258 6.421227 5.267376 7.390281 4.074073 9.783229 2.100538 1.323334 1.358550 4.171267 5.640652 3.498086 4.271422 6.431935 6.508280 7.789969 7.853080 8.415550 6.243347 2.103563 0.000000 4.522337 6.800727 6.967033 5.966968 7.397180 1.389019 8.539292 9.435781 10.556278 6.584883 5.093381 7.114693 7.126786 4.786547 4.267702 3.590930 2.894636 2.392139 6.030326 9.307183 10.563609 0.000000 4.024934 7.371146 7.122001 6.337047 7.716579 2.421872 8.376093 9.396109 10.319143 6.741560 5.342291 6.978164 7.310533 5.159918 4.473315 4.121993 3.241447 3.006742 6.402183 9.021763 10.460659 1.393178 0.000000 4.026052 7.753851 8.169273 7.079654 8.394666 2.378375 9.692648 10.571828 11.669250 7.623779 6.152154 8.294539 8.001342 5.896372 5.233169 4.689360 3.850569 3.483032 7.139556 10.434163 11.683836 1.389887 2.424031 0.000000 2.730970 8.749998 8.447162 7.713131 8.961981 3.683766 9.410612 10.510328 11.242482 7.900585 6.568654 8.066629 8.330406 6.507537 5.568765 5.505671 4.369215 4.338850 7.775200 9.924627 11.505283 2.405381 1.391631 2.797084 0.000000 2.731098 9.078408 9.351721 8.336536 9.558256 3.657156 10.607025 11.580607 12.501430 8.672552 7.248967 9.236221 8.950573 7.110396 6.202815 5.945879 4.844894 4.685754 8.396730 11.232188 12.635350 2.405478 2.798541 1.393625 2.429169 0.000000 1.766953 9.501078 9.455812 8.594597 9.793338 4.142713 10.462103 11.534911 12.288175 8.776848 7.410094 9.117052 9.081376 7.352550 6.328000 6.266310 5.039940 5.009717 8.655319 10.982769 12.536052 2.755390 2.400598 2.399871 1.392432 1.390685 0.000000 9.840226 5.213529 3.857587 5.360054 3.392203 6.191755 2.062174 3.319003 3.918657 2.177690 2.706425 1.089573 2.795817 3.692232 3.073325 4.679105 4.210864 4.898110 4.351725 2.642136 4.150150 6.716285 6.415991 7.900628 7.389080 8.717024 8.472829 0.000000 10.707473 4.040334 2.284360 4.108712 2.709551 6.297215 2.075893 2.734855 4.184217 2.187731 2.735644 1.087806 3.479772 3.126909 3.747045 4.312943 4.786684 5.017019 3.156231 3.223952 3.887685 7.100279 6.937269 8.356685 8.088084 9.340550 9.203893 1.773255 0.000000 10.405239 4.757431 5.025407 6.079210 2.696235 6.228471 3.964857 4.397686 5.335395 2.167962 2.756958 3.479588 1.091326 3.964513 2.899420 4.902791 4.106685 4.965778 4.785252 4.605880 5.164645 6.940728 7.314054 7.667828 8.336869 8.656403 8.942007 3.749297 4.320698 0.000000 9.975517 5.658940 5.232051 6.527278 3.365024 6.477409 3.137019 4.039123 4.390342 2.208573 2.938477 2.735808 1.091502 4.348286 2.801465 5.275443 4.104005 5.183715 5.287364 3.420921 4.638069 6.958655 6.989743 7.823437 7.879585 8.636117 8.644401 2.565572 3.771403 1.779190 0.000000 11.580157 5.226351 4.948170 6.530470 2.558105 7.496159 2.649296 2.959194 3.636660 2.150089 3.485300 2.822427 1.091862 4.693393 3.951081 5.884230 5.319189 6.147559 5.180909 3.114165 3.489567 8.209307 8.372916 9.089827 9.388349 10.040857 10.159462 3.257007 3.776151 1.767472 1.764399 0.000000 8.047566 5.324360 5.097406 5.746604 3.940811 4.546566 4.447213 5.431892 6.138051 2.681602 2.148509 3.385024 2.476555 3.385548 1.080694 3.828636 2.114000 3.353644 4.744864 4.982270 6.303657 4.918609 5.009314 5.771346 5.924481 6.589444 6.638915 2.976698 4.077770 2.552684 2.061119 3.535472 0.000000 8.285830 3.347110 3.771730 2.232718 4.947907 2.521738 6.763076 7.209600 8.950347 4.783830 3.426523 5.384739 5.942451 2.162691 3.828811 1.080786 3.368987 2.121591 2.622603 7.919367 8.509323 3.835596 4.438419 4.869151 5.818271 6.155041 6.535125 5.572439 4.972550 5.869067 6.318897 6.815297 4.908780 0.000000 12.210642 3.353296 2.947264 4.756545 0.972154 7.259490 2.516451 2.047826 4.092782 1.965287 3.213413 2.480454 2.727726 3.732424 4.409494 5.119989 5.642500 5.928120 3.460750 3.716426 3.216406 8.272392 8.507188 9.307153 9.732167 10.445111 10.618247 3.515909 2.713934 3.222841 3.657543 2.512216 4.607165 5.770328 0.000000 5.833961 6.087877 6.134420 5.937886 5.719348 2.721417 6.603052 7.582186 8.439684 4.665031 3.427894 5.317376 4.807674 3.885408 2.149067 3.392159 1.082573 2.156160 5.399519 7.215148 8.572587 2.658661 2.926797 3.384233 3.794550 4.165011 4.318441 4.837108 5.665324 4.625431 4.483636 5.894903 2.428057 4.267732 6.545192 0.000000 11.654448 7.223241 5.826167 7.656879 4.853797 8.631678 2.129847 3.233973 2.155919 3.944111 5.004799 2.869353 3.776254 6.108905 5.255936 7.182416 6.468913 7.342655 6.574323 1.078833 3.160975 9.034641 8.630874 10.144088 9.416592 10.829011 10.480152 2.535709 3.612745 4.836889 3.340619 3.558093 4.755296 8.083960 4.525050 6.898109 0.000000 14.973135 6.891009 5.871588 7.989331 4.680757 10.663579 3.141152 2.103952 2.154043 5.021049 6.503646 4.482159 5.096829 7.212125 7.440375 8.595532 8.788014 9.298221 6.868697 3.146513 1.079365 11.503937 11.453194 12.611115 12.527602 13.601866 13.545941 5.202083 4.780538 5.887912 5.557875 4.219256 7.261529 9.260330 3.745163 9.535517 4.175402 0.000000 4.884405 6.893994 6.372371 5.733391 7.166472 2.665089 7.613258 8.643839 9.562117 6.171917 4.837902 6.221633 6.878331 4.635289 4.129186 3.742307 3.109992 2.862163 5.801167 8.264000 9.704126 2.151310 1.083415 3.402079 2.153545 3.881883 3.388261 5.648016 6.095120 7.026744 6.566569 7.899833 4.712923 4.093558 7.892114 3.061718 7.886255 10.700882 0.000000 4.890051 7.592694 8.295728 7.099822 8.399044 2.588040 9.994730 10.774015 11.990496 7.770801 6.306399 8.610869 8.117123 5.983099 5.478084 4.772680 4.153096 3.688241 7.156335 10.805052 11.912288 2.143222 3.399248 1.083297 3.880241 2.159174 3.389818 8.329763 8.685116 7.656236 8.052257 9.186969 6.053904 4.877162 9.345662 3.798069 10.597483 12.790647 4.286609 0.000000 2.869554 9.340397 8.801503 8.210281 9.406269 4.567871 9.531276 10.693584 11.270158 8.271708 7.036200 8.244490 8.707775 7.041205 6.058944 6.148499 5.001090 5.066986 8.272268 9.943160 11.626618 3.390375 2.151487 3.879771 1.082716 3.408394 2.155069 7.477040 8.248968 8.831271 8.171514 9.728619 6.332375 6.483678 10.110046 4.449711 9.356193 12.671027 2.486504 4.962942 0.000000 2.871287 9.877728 10.292350 9.225598 10.390059 4.529079 11.539315 12.494673 13.409717 9.539211 8.129838 10.184682 9.731557 8.004754 7.061646 6.834308 5.720888 5.585110 9.284057 12.154798 13.541216 3.389878 3.881182 2.153568 3.408944 1.082656 2.153934 9.679910 10.326336 9.354551 9.423181 10.815840 7.399925 7.012166 11.295916 4.997619 11.749924 14.495889 4.964529 2.495012 4.300579 0.000000 C18H15ClF3N3O2 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 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3300312 0.0694241 0.0610334 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= 692 RedAO= T EigKep= 1.16D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 7.78D-07 NBFU= 689 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= 698 698 698 698 698 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.82157114830 -1769.82157115 1 1.763766183541e+03 -9.281233593985e+03 3.186798417625e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245673953 LenY= 4245156273 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 4.5145 274.63 0.0406 0.000 102 103 0.67649 -1769.65566464 2 Singlet-A 4.8450 255.90 0.3180 0.000 102 103 0.10830 102 104 0.64950 102 105 -0.10238 102 106 0.10458 3 Singlet-A 4.9855 248.69 0.1196 0.000 98 104 -0.15937 100 106 0.11704 101 103 -0.29606 102 104 0.16367 102 105 0.53664 102 106 -0.15974 4 Singlet-A 5.1249 241.93 0.0435 0.000 101 103 0.55380 102 105 0.38896 102 106 0.14030 5 Singlet-A 5.3638 231.15 0.0355 0.000 101 103 -0.20188 101 104 0.21366 101 105 0.13670 102 106 0.59145 6 Singlet-A 5.4423 227.82 0.1077 0.000 100 103 0.13852 100 104 0.14528 100 105 0.15738 101 104 0.48992 101 105 -0.34641 102 104 0.12057 7 Singlet-A 5.6199 220.61 0.0399 0.000 98 103 0.15242 99 103 0.13107 100 103 0.11346 100 104 0.15688 101 104 -0.22916 101 105 -0.30983 101 106 0.17426 102 106 0.13853 102 107 0.41499 8 Singlet-A 5.6600 219.05 0.0272 0.000 97 103 0.16840 98 103 -0.17383 99 103 -0.23156 100 103 -0.11022 100 104 -0.10062 101 104 0.17271 101 105 0.16036 101 107 0.11315 102 107 0.50739 9 Singlet-A 5.6823 218.19 0.0834 0.000 97 103 0.11951 98 103 -0.13255 99 103 -0.11631 100 103 0.62059 101 105 0.15513 101 106 0.10507 10 Singlet-A 5.7218 216.69 0.0006 0.000 101 108 -0.13479 101 109 0.14852 102 108 0.60137 102 109 -0.24433 PT54462.500S Thu Aug 26 19:56:00 2021 GINC-CIBELES2-330 PAULAPLA 26-Aug-2021 0 Electronic spectrum mefentrifluconazole CONF101 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8215711 RMSD=4.876e-09 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -7.6737532979 -0.9637778244 -0.2043655384 0 3.5242775933 -2.0005915123 -0.2575404834 0 3.3095959703 -0.7158970462 1.496775123 0 2.3679798198 -2.6481582253 1.4449936722 0 3.6054421955 0.687842984 -0.7682371731 0 -1.9452061977 -2.3974920157 -0.4285519391 0 3.3902578303 3.1968350437 0.8357860582 0 4.7124194711 2.9070072156 0.6912132302 0 4.4089835474 5.1357295923 0.8298265041 0 2.3739735093 1.3792205306 -0.5474081967 0 1.2533061844 0.3292797942 -0.4756480536 0 2.3885694073 2.1373394999 0.8105051918 0 2.1898230473 2.3800395135 -1.7006640754 0 1.3776678084 -0.9724150993 0.0707522808 0 -0.0125389855 0.691075176 -0.9528537139 0 0.2831608085 -1.8414837622 0.0729339254 0 -1.1087824394 -0.1627474826 -0.9384826035 0 -0.9491903688 -1.4437786126 -0.4283258587 0 2.6455034768 -1.5578096581 0.6731438846 0 3.2316034419 4.528098698 0.909569464 0 5.2801872875 4.1023529594 0.6927282663 0 -3.2753107613 -1.9999666066 -0.3819781732 0 -3.7457525327 -1.1849470082 0.6453344312 0 -4.1357021788 -2.5072098924 -1.3485276688 0 -5.0985355944 -0.8628858696 0.6991124148 0 -5.492691352 -2.1944897912 -1.2939587758 0 -5.9559753431 -1.3720601589 -0.2726931142 0 1.4194547116 2.6065352324 0.9773625115 0 2.5959017623 1.4501481648 1.6278816509 0 2.0453863227 1.8428395615 -2.63957116 0 1.3532963722 3.0639629752 -1.5462344486 0 3.0989067932 2.9784017372 -1.7883656261 0 -0.1616174106 1.6778498079 -1.3675224416 0 0.3679243561 -2.8423888958 0.4718114843 0 4.3323748956 1.2482995551 -0.4480177237 0 -2.0623806822 0.1674933491 -1.3303439475 0 2.2661195413 4.9963140005 1.0213531402 0 6.3479752218 4.2270671202 0.5962741718 0 -3.0613193728 -0.806423885 1.3950408125 0 -3.7438016929 -3.1419102416 -2.1340858077 0 -5.4785952644 -0.2320250123 1.4927384165 0 -6.1737500331 -2.5836867307 -2.0401683623 Gaussian 16 26-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] 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 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/octanol/C #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 mefentrifluconazole CONF101 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 35 19 19 19 16 16 14 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 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 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 1 1 1 0 0 2 2 2 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 14.2400000 6.7500000 6.7500000 6.7500000 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 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 1358 A 1196 A 1196 1748 1358 102 102 2560.8973066283 42 42 42 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 -0.0475767381 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 11.246053 0.000000 11.117072 2.184983 0.000000 10.314743 2.157543 2.150106 0.000000 11.413416 2.737714 2.681099 4.190299 0.000000 5.909488 5.486531 5.843594 4.709202 6.359589 0.000000 11.866126 5.312868 3.968990 5.964908 2.985672 7.833404 0.000000 13.007779 5.137737 3.967654 6.076549 2.877514 8.585777 1.361254 0.000000 13.574464 7.272699 5.991244 8.070504 4.794078 9.935224 2.190240 2.253551 0.000000 10.322991 3.581948 3.073043 4.493271 1.429435 5.738728 2.499957 3.055592 4.488808 0.000000 9.024300 3.260856 3.034992 3.714364 2.397232 4.203330 3.809107 4.468972 5.896145 1.537342 0.000000 10.578149 4.421881 3.075746 4.827420 2.464599 6.393870 1.458269 2.450897 3.615631 1.555277 2.492407 0.000000 10.521890 4.801386 4.589372 5.933774 2.395188 6.445273 2.922632 3.516001 4.349929 1.538034 2.565803 2.530687 0.000000 9.055605 2.402677 2.414889 2.382724 2.902299 3.649882 4.692381 5.153199 6.861086 2.627725 1.417190 3.352571 3.877688 0.000000 7.873562 4.498622 4.360829 4.750476 3.622690 3.680943 4.588801 5.471612 6.517880 2.516619 1.400352 3.311561 2.874408 2.397424 0.000000 8.009978 3.261804 3.528963 2.622926 4.259415 2.350798 5.968304 6.522942 8.141057 3.889635 2.440151 4.561556 4.960067 1.397580 2.748369 0.000000 6.654278 5.030566 5.075285 4.893475 4.793371 2.440024 5.888649 6.779800 7.851530 3.828863 2.456780 4.536610 4.234086 2.802954 1.389593 2.403877 0.000000 6.745391 4.511222 4.730020 3.995432 5.040241 1.378991 6.477969 7.227484 8.578048 4.361986 2.827891 5.049728 5.108212 2.426011 2.389570 1.388568 1.388082 0.000000 10.373522 1.354427 1.352111 1.364416 2.835845 4.795145 4.815367 4.920067 6.923719 3.192119 2.611330 3.706617 4.620526 1.520845 3.842726 2.453851 4.317198 3.761391 0.000000 12.260847 6.638644 5.277346 7.247840 4.207417 8.749499 1.342713 2.206453 1.327327 3.574038 4.843817 2.536976 3.537341 5.864840 5.358715 7.068582 6.652690 7.411634 6.118635 0.000000 13.938258 6.421227 5.267376 7.390281 4.074073 9.783229 2.100538 1.323334 1.358550 4.171267 5.640652 3.498086 4.271422 6.431935 6.508280 7.789969 7.853080 8.415550 6.243347 2.103563 0.000000 4.522337 6.800727 6.967033 5.966968 7.397180 1.389019 8.539292 9.435781 10.556278 6.584883 5.093381 7.114693 7.126786 4.786547 4.267702 3.590930 2.894636 2.392139 6.030326 9.307183 10.563609 0.000000 4.024934 7.371146 7.122001 6.337047 7.716579 2.421872 8.376093 9.396109 10.319143 6.741560 5.342291 6.978164 7.310533 5.159918 4.473315 4.121993 3.241447 3.006742 6.402183 9.021763 10.460659 1.393178 0.000000 4.026052 7.753851 8.169273 7.079654 8.394666 2.378375 9.692648 10.571828 11.669250 7.623779 6.152154 8.294539 8.001342 5.896372 5.233169 4.689360 3.850569 3.483032 7.139556 10.434163 11.683836 1.389887 2.424031 0.000000 2.730970 8.749998 8.447162 7.713131 8.961981 3.683766 9.410612 10.510328 11.242482 7.900585 6.568654 8.066629 8.330406 6.507537 5.568765 5.505671 4.369215 4.338850 7.775200 9.924627 11.505283 2.405381 1.391631 2.797084 0.000000 2.731098 9.078408 9.351721 8.336536 9.558256 3.657156 10.607025 11.580607 12.501430 8.672552 7.248967 9.236221 8.950573 7.110396 6.202815 5.945879 4.844894 4.685754 8.396730 11.232188 12.635350 2.405478 2.798541 1.393625 2.429169 0.000000 1.766953 9.501078 9.455812 8.594597 9.793338 4.142713 10.462103 11.534911 12.288175 8.776848 7.410094 9.117052 9.081376 7.352550 6.328000 6.266310 5.039940 5.009717 8.655319 10.982769 12.536052 2.755390 2.400598 2.399871 1.392432 1.390685 0.000000 9.840226 5.213529 3.857587 5.360054 3.392203 6.191755 2.062174 3.319003 3.918657 2.177690 2.706425 1.089573 2.795817 3.692232 3.073325 4.679105 4.210864 4.898110 4.351725 2.642136 4.150150 6.716285 6.415991 7.900628 7.389080 8.717024 8.472829 0.000000 10.707473 4.040334 2.284360 4.108712 2.709551 6.297215 2.075893 2.734855 4.184217 2.187731 2.735644 1.087806 3.479772 3.126909 3.747045 4.312943 4.786684 5.017019 3.156231 3.223952 3.887685 7.100279 6.937269 8.356685 8.088084 9.340550 9.203893 1.773255 0.000000 10.405239 4.757431 5.025407 6.079210 2.696235 6.228471 3.964857 4.397686 5.335395 2.167962 2.756958 3.479588 1.091326 3.964513 2.899420 4.902791 4.106685 4.965778 4.785252 4.605880 5.164645 6.940728 7.314054 7.667828 8.336869 8.656403 8.942007 3.749297 4.320698 0.000000 9.975517 5.658940 5.232051 6.527278 3.365024 6.477409 3.137019 4.039123 4.390342 2.208573 2.938477 2.735808 1.091502 4.348286 2.801465 5.275443 4.104005 5.183715 5.287364 3.420921 4.638069 6.958655 6.989743 7.823437 7.879585 8.636117 8.644401 2.565572 3.771403 1.779190 0.000000 11.580157 5.226351 4.948170 6.530470 2.558105 7.496159 2.649296 2.959194 3.636660 2.150089 3.485300 2.822427 1.091862 4.693393 3.951081 5.884230 5.319189 6.147559 5.180909 3.114165 3.489567 8.209307 8.372916 9.089827 9.388349 10.040857 10.159462 3.257007 3.776151 1.767472 1.764399 0.000000 8.047566 5.324360 5.097406 5.746604 3.940811 4.546566 4.447213 5.431892 6.138051 2.681602 2.148509 3.385024 2.476555 3.385548 1.080694 3.828636 2.114000 3.353644 4.744864 4.982270 6.303657 4.918609 5.009314 5.771346 5.924481 6.589444 6.638915 2.976698 4.077770 2.552684 2.061119 3.535472 0.000000 8.285830 3.347110 3.771730 2.232718 4.947907 2.521738 6.763076 7.209600 8.950347 4.783830 3.426523 5.384739 5.942451 2.162691 3.828811 1.080786 3.368987 2.121591 2.622603 7.919367 8.509323 3.835596 4.438419 4.869151 5.818271 6.155041 6.535125 5.572439 4.972550 5.869067 6.318897 6.815297 4.908780 0.000000 12.210642 3.353296 2.947264 4.756545 0.972154 7.259490 2.516451 2.047826 4.092782 1.965287 3.213413 2.480454 2.727726 3.732424 4.409494 5.119989 5.642500 5.928120 3.460750 3.716426 3.216406 8.272392 8.507188 9.307153 9.732167 10.445111 10.618247 3.515909 2.713934 3.222841 3.657543 2.512216 4.607165 5.770328 0.000000 5.833961 6.087877 6.134420 5.937886 5.719348 2.721417 6.603052 7.582186 8.439684 4.665031 3.427894 5.317376 4.807674 3.885408 2.149067 3.392159 1.082573 2.156160 5.399519 7.215148 8.572587 2.658661 2.926797 3.384233 3.794550 4.165011 4.318441 4.837108 5.665324 4.625431 4.483636 5.894903 2.428057 4.267732 6.545192 0.000000 11.654448 7.223241 5.826167 7.656879 4.853797 8.631678 2.129847 3.233973 2.155919 3.944111 5.004799 2.869353 3.776254 6.108905 5.255936 7.182416 6.468913 7.342655 6.574323 1.078833 3.160975 9.034641 8.630874 10.144088 9.416592 10.829011 10.480152 2.535709 3.612745 4.836889 3.340619 3.558093 4.755296 8.083960 4.525050 6.898109 0.000000 14.973135 6.891009 5.871588 7.989331 4.680757 10.663579 3.141152 2.103952 2.154043 5.021049 6.503646 4.482159 5.096829 7.212125 7.440375 8.595532 8.788014 9.298221 6.868697 3.146513 1.079365 11.503937 11.453194 12.611115 12.527602 13.601866 13.545941 5.202083 4.780538 5.887912 5.557875 4.219256 7.261529 9.260330 3.745163 9.535517 4.175402 0.000000 4.884405 6.893994 6.372371 5.733391 7.166472 2.665089 7.613258 8.643839 9.562117 6.171917 4.837902 6.221633 6.878331 4.635289 4.129186 3.742307 3.109992 2.862163 5.801167 8.264000 9.704126 2.151310 1.083415 3.402079 2.153545 3.881883 3.388261 5.648016 6.095120 7.026744 6.566569 7.899833 4.712923 4.093558 7.892114 3.061718 7.886255 10.700882 0.000000 4.890051 7.592694 8.295728 7.099822 8.399044 2.588040 9.994730 10.774015 11.990496 7.770801 6.306399 8.610869 8.117123 5.983099 5.478084 4.772680 4.153096 3.688241 7.156335 10.805052 11.912288 2.143222 3.399248 1.083297 3.880241 2.159174 3.389818 8.329763 8.685116 7.656236 8.052257 9.186969 6.053904 4.877162 9.345662 3.798069 10.597483 12.790647 4.286609 0.000000 2.869554 9.340397 8.801503 8.210281 9.406269 4.567871 9.531276 10.693584 11.270158 8.271708 7.036200 8.244490 8.707775 7.041205 6.058944 6.148499 5.001090 5.066986 8.272268 9.943160 11.626618 3.390375 2.151487 3.879771 1.082716 3.408394 2.155069 7.477040 8.248968 8.831271 8.171514 9.728619 6.332375 6.483678 10.110046 4.449711 9.356193 12.671027 2.486504 4.962942 0.000000 2.871287 9.877728 10.292350 9.225598 10.390059 4.529079 11.539315 12.494673 13.409717 9.539211 8.129838 10.184682 9.731557 8.004754 7.061646 6.834308 5.720888 5.585110 9.284057 12.154798 13.541216 3.389878 3.881182 2.153568 3.408944 1.082656 2.153934 9.679910 10.326336 9.354551 9.423181 10.815840 7.399925 7.012166 11.295916 4.997619 11.749924 14.495889 4.964529 2.495012 4.300579 0.000000 C18H15ClF3N3O2 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 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3300312 0.0694241 0.0610334 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= 1196 RedAO= T EigKep= 1.14D-06 NBF= 1196 NBsUse= 1190 1.00D-06 EigRej= 8.99D-07 NBFU= 1190 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= 1313 1313 1313 1313 1313 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.82614850614 -1769.91364260846 -0.087494102313 -1769.91357678009 0.000065828363 -1769.91430288356 -0.000726103469 -1769.91435335903 -0.000050475469 -1769.91435835459 -0.000004995562 -1769.91435950429 -0.000001149696 -1769.91435953842 -0.000000034134 -1769.91435954768 -0.000000009256 -1769.91435954785 -0.000000000168 -1769.91435954794 -0.000000000089 -1769.91435954771 0.000000000225 -1769.91435955 12 1.763296758972e+03 -9.281424268335e+03 3.187365728144e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242999777 LenY= 4241154255 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. PT50985.200S Thu Aug 26 20:31:30 2021 GINC-CIBELES2-330 PAULAPLA 26-Aug-2021 0 Single Point mefentrifluconazole CONF101 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.9143595 RMSD=3.971e-09 Dipole=-2.0104978,1.0602904,-0.2225125 Quadrupole=-16.7102189,2.7672481,13.9429707,-3.0804972,0.5285107,1.971734 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -7.6737532979 -0.9637778244 -0.2043655384 0 3.5242775933 -2.0005915123 -0.2575404834 0 3.3095959703 -0.7158970462 1.496775123 0 2.3679798198 -2.6481582253 1.4449936722 0 3.6054421955 0.687842984 -0.7682371731 0 -1.9452061977 -2.3974920157 -0.4285519391 0 3.3902578303 3.1968350437 0.8357860582 0 4.7124194711 2.9070072156 0.6912132302 0 4.4089835474 5.1357295923 0.8298265041 0 2.3739735093 1.3792205306 -0.5474081967 0 1.2533061844 0.3292797942 -0.4756480536 0 2.3885694073 2.1373394999 0.8105051918 0 2.1898230473 2.3800395135 -1.7006640754 0 1.3776678084 -0.9724150993 0.0707522808 0 -0.0125389855 0.691075176 -0.9528537139 0 0.2831608085 -1.8414837622 0.0729339254 0 -1.1087824394 -0.1627474826 -0.9384826035 0 -0.9491903688 -1.4437786126 -0.4283258587 0 2.6455034768 -1.5578096581 0.6731438846 0 3.2316034419 4.528098698 0.909569464 0 5.2801872875 4.1023529594 0.6927282663 0 -3.2753107613 -1.9999666066 -0.3819781732 0 -3.7457525327 -1.1849470082 0.6453344312 0 -4.1357021788 -2.5072098924 -1.3485276688 0 -5.0985355944 -0.8628858696 0.6991124148 0 -5.492691352 -2.1944897912 -1.2939587758 0 -5.9559753431 -1.3720601589 -0.2726931142 0 1.4194547116 2.6065352324 0.9773625115 0 2.5959017623 1.4501481648 1.6278816509 0 2.0453863227 1.8428395615 -2.63957116 0 1.3532963722 3.0639629752 -1.5462344486 0 3.0989067932 2.9784017372 -1.7883656261 0 -0.1616174106 1.6778498079 -1.3675224416 0 0.3679243561 -2.8423888958 0.4718114843 0 4.3323748956 1.2482995551 -0.4480177237 0 -2.0623806822 0.1674933491 -1.3303439475 0 2.2661195413 4.9963140005 1.0213531402 0 6.3479752218 4.2270671202 0.5962741718 0 -3.0613193728 -0.806423885 1.3950408125 0 -3.7438016929 -3.1419102416 -2.1340858077 0 -5.4785952644 -0.2320250123 1.4927384165 0 -6.1737500331 -2.5836867307 -2.0401683623