Gaussian 16 GINC-DEPAZ23 PAULAPLA Optimization mefentrifluconazole CONF47 octanol EM64L-G16RevC.01 15-Sep-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-2644816/Gau-15454.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2644816/" 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 CONF47 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 1.7326 1.3439 1.3338 1.3382 1.4019 0.9713 1.3656 1.3664 1.3364 1.4448 1.3324 1.31 1.3133 1.3442 1.5363 1.5486 1.5244 1.4061 1.3951 1.0913 1.0873 1.0898 1.0895 1.0917 1.3933 1.5124 1.3814 1.0816 1.3835 1.081 1.3802 1.0822 1.0786 1.0788 1.3896 1.3874 1.3859 1.0827 1.3853 1.0823 1.3857 1.0815 1.3859 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 26 108.3611 119.0921 120.2422 109.5343 129.8237 103.0277 102.8233 113.1807 108.0131 107.2554 109.6734 110.0953 108.4841 126.8167 116.4561 116.7263 111.3926 109.2607 107.7365 108.2589 113.02 107.0369 110.6276 111.4898 110.6556 107.7829 108.0955 108.0606 120.0038 124.7961 115.1542 123.358 119.6925 116.9427 121.0304 120.5148 118.4532 118.6161 120.5602 120.8188 121.4354 118.5506 119.9283 105.267 105.1425 111.0022 108.6261 112.7406 113.4744 110.149 123.0009 126.8458 114.4571 121.8917 123.6503 122.494 117.0581 120.407 119.6517 121.3418 119.0052 119.9182 120.0858 119.9959 119.7258 119.5327 120.7405 119.5336 119.7206 120.7433 119.6076 119.6346 120.7577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -75.2274 46.3963 163.1463 50.4486 -132.9203 35.1898 -147.1302 -173.9814 -0.5494 53.5201 -66.0397 178.0089 -118.4112 122.029 6.0776 0.9498 -179.7554 173.5575 -7.1477 -0.0166 -179.6834 -0.8886 179.8504 0.5649 -179.7749 -14.9195 164.7266 -135.606 44.0401 105.0978 -75.2562 -71.5751 48.5775 166.9625 52.1934 172.346 -69.269 172.4747 -67.3727 51.0124 58.9734 178.9014 -60.8008 -64.5683 55.3598 175.6575 175.4131 -64.6588 55.6389 173.9944 -8.594 -5.6508 171.7608 -174.322 4.7046 5.3608 -175.6127 1.4851 -178.9847 -176.1667 3.3635 -164.6054 -46.7825 77.2446 12.9182 130.7412 -105.2317 -0.6755 178.533 -179.7269 -0.5184 179.9955 3.4101 0.4558 -176.1296 179.5168 -3.7999 0.3104 176.9938 178.2318 -1.3586 0.6275 -178.9629 -177.8358 2.0204 -0.1047 179.7515 -0.4579 179.9152 179.1421 -0.4848 -0.5825 179.9845 179.5612 0.1282 179.821 -0.2328 -0.5566 179.3896 -179.2989 0.7549 0.1282 -179.818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2715.2737395792 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= 1.13D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 9.55D-07 NBFU= 689 Berny optimization. local minimum Step number 59 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00254 0.00424 0.00577 0.00701 0.00849 0.01299 0.01614 0.01781 0.01999 0.02174 0.02209 0.02229 0.02249 0.02262 0.02267 0.02273 0.02276 0.02284 0.02284 0.02298 0.02307 0.02349 0.02430 0.02557 0.02649 0.02781 0.02795 0.04443 0.05349 0.05453 0.05579 0.05791 0.05856 0.06114 0.06883 0.07495 0.07678 0.09546 0.10835 0.11455 0.13392 0.14512 0.15259 0.15640 0.15775 0.15940 0.15952 0.15984 0.15994 0.16004 0.16034 0.16164 0.16493 0.16999 0.17771 0.18609 0.19844 0.20979 0.21915 0.22338 0.23013 0.23335 0.23511 0.23725 0.24069 0.24694 0.24804 0.25006 0.25324 0.25484 0.26713 0.28363 0.29035 0.29916 0.30954 0.32816 0.33476 0.34603 0.34709 0.34828 0.34894 0.35366 0.35645 0.35717 0.35726 0.35814 0.35826 0.36008 0.36114 0.36297 0.36617 0.37944 0.39023 0.41378 0.42534 0.43630 0.43771 0.44728 0.45165 0.46902 0.47391 0.47615 0.47822 0.47909 0.48093 0.48816 0.49930 0.50343 0.51223 0.52223 0.52783 0.53903 0.54680 0.55915 0.57667 0.59839 0.60822 0.63435 0.89080 -1.28701009e-04 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 3.34113 2.57478 2.55356 2.56516 2.69578 1.83784 2.61291 2.61952 2.57243 2.75796 2.53678 2.49961 2.50883 2.56686 2.91815 2.93632 2.89185 2.67227 2.64863 2.06128 2.05516 2.06109 2.06321 2.06588 2.64285 2.86916 2.62351 2.04352 2.62303 2.04165 2.61864 2.04715 2.03857 2.03983 2.63427 2.63049 2.63160 2.04629 2.63106 2.04718 2.62873 2.04600 2.62877 2.04602 1.88596 2.09059 2.11052 1.90788 2.26322 1.79801 1.79915 1.96294 1.87174 1.85877 1.94991 1.92370 1.89293 2.19700 2.05042 2.03544 1.96281 1.89836 1.87283 1.86976 1.96754 1.89062 1.91267 1.93387 1.91781 1.89733 1.89746 1.90420 2.10222 2.17404 2.00648 2.14882 2.08689 2.04745 2.10605 2.10187 2.07522 2.07459 2.11458 2.09397 2.12621 2.05823 2.09616 1.83288 1.82943 1.94605 1.88346 1.97571 1.98439 1.92440 2.14420 2.21458 1.99531 2.12742 2.16046 2.13444 2.03687 2.11043 2.08485 2.10415 2.09419 2.09003 2.08531 2.10785 2.08268 2.09598 2.10449 2.07856 2.09927 2.10533 2.08116 2.08227 2.11975 -1.24191 0.90850 2.93229 0.79275 -2.42600 0.65857 -2.54040 -3.09037 -0.00326 0.91216 -1.15597 3.08553 -2.16261 2.05244 0.01076 0.00551 -3.13250 3.08638 -0.05163 0.00001 -3.14151 -0.00513 3.13270 0.00318 -3.13850 -0.39548 2.77439 -2.50151 0.66835 1.67580 -1.43751 -1.24009 0.84477 2.92288 0.91833 3.00320 -1.20188 3.04205 -1.15627 0.92184 1.03481 3.12852 -1.04908 -1.09914 0.99456 3.10015 3.04433 -1.14515 0.96044 3.09736 -0.07813 -0.07230 3.03540 -3.09995 0.03504 0.06727 -3.08092 0.02022 -3.13069 -3.09058 0.04170 -2.88693 -0.82480 1.33267 0.22243 2.28457 -1.84116 -0.00793 3.12333 3.14012 -0.01180 3.10493 0.04214 -0.02748 -3.09028 -3.11400 -0.04819 0.03779 3.10361 3.09297 -0.04957 0.01112 -3.13141 -3.08852 0.05388 -0.00346 3.13894 -0.00924 3.14024 3.13329 -0.00042 -0.00594 -3.13898 3.13483 0.00179 3.14127 -0.00016 -0.00824 3.13352 -3.13364 0.00780 -0.00062 3.14081 -0.00012 0.00034 0.00008 0.00005 -0.00032 0.00001 -0.00013 -0.00014 -0.00020 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-0.00005 -0.00005 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00003 0.00002 0.00005 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 3.34113 2.57479 2.55356 2.56517 2.69578 1.83784 2.61290 2.61953 2.57243 2.75796 2.53678 2.49961 2.50883 2.56686 2.91816 2.93631 2.89184 2.67227 2.64864 2.06128 2.05516 2.06109 2.06322 2.06589 2.64285 2.86917 2.62351 2.04352 2.62303 2.04165 2.61865 2.04715 2.03857 2.03982 2.63427 2.63049 2.63159 2.04629 2.63106 2.04718 2.62873 2.04600 2.62877 2.04602 1.88594 2.09058 2.11053 1.90788 2.26322 1.79801 1.79915 1.96295 1.87175 1.85878 1.94991 1.92368 1.89293 2.19700 2.05042 2.03544 1.96281 1.89838 1.87282 1.86976 1.96753 1.89063 1.91267 1.93385 1.91782 1.89734 1.89746 1.90420 2.10222 2.17403 2.00648 2.14882 2.08690 2.04745 2.10605 2.10186 2.07523 2.07460 2.11458 2.09396 2.12623 2.05821 2.09615 1.83287 1.82942 1.94606 1.88346 1.97571 1.98439 1.92441 2.14419 2.21458 1.99531 2.12741 2.16046 2.13441 2.03688 2.11044 2.08485 2.10414 2.09420 2.09002 2.08531 2.10785 2.08268 2.09599 2.10449 2.07856 2.09926 2.10533 2.08116 2.08227 2.11975 -1.24189 0.90853 2.93232 0.79238 -2.42639 0.65895 -2.54003 -3.09042 -0.00325 0.91207 -1.15607 3.08543 -2.16277 2.05227 0.01058 0.00551 -3.13250 3.08644 -0.05157 0.00001 -3.14151 -0.00512 3.13270 0.00317 -3.13849 -0.39546 2.77443 -2.50151 0.66838 1.67582 -1.43748 -1.24013 0.84476 2.92287 0.91831 3.00320 -1.20188 3.04201 -1.15629 0.92182 1.03481 3.12850 -1.04909 -1.09915 0.99455 3.10014 3.04433 -1.14516 0.96043 3.09737 -0.07817 -0.07230 3.03534 -3.09995 0.03502 0.06728 -3.08092 0.02021 -3.13072 -3.09054 0.04171 -2.88692 -0.82479 1.33267 0.22238 2.28451 -1.84121 -0.00794 3.12333 3.14013 -0.01179 3.10494 0.04217 -0.02746 -3.09023 -3.11400 -0.04820 0.03779 3.10359 3.09296 -0.04958 0.01113 -3.13141 -3.08851 0.05390 -0.00347 3.13894 -0.00923 3.14023 3.13330 -0.00042 -0.00593 -3.13897 3.13483 0.00179 3.14126 -0.00017 -0.00824 3.13351 -3.13363 0.00780 -0.00062 3.14081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000371 0.000091 0.001633 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.772166e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 1.7681 1.3625 1.3513 1.3574 1.4265 0.9725 1.3827 1.3862 1.3613 1.4594 1.3424 1.3227 1.3276 1.3583 1.5442 1.5538 1.5303 1.4141 1.4016 1.0908 1.0875 1.0907 1.0918 1.0932 1.3985 1.5183 1.3883 1.0814 1.388 1.0804 1.3857 1.0833 1.0788 1.0794 1.394 1.392 1.3926 1.0829 1.3923 1.0833 1.3911 1.0827 1.3911 1.0827 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 26 108.0573 119.7817 120.9239 109.3136 129.673 103.0187 103.0837 112.4682 107.243 106.4998 111.7214 110.2197 108.4571 125.8788 117.4804 116.6224 112.4608 108.7682 107.305 107.1294 112.7319 108.3247 109.5881 110.8025 109.8823 108.7091 108.7164 109.1024 120.4481 124.5631 114.9631 123.1184 119.5701 117.3105 120.668 120.4284 118.9015 118.8653 121.1565 119.9755 121.823 117.928 120.101 105.0163 104.8184 111.5005 107.9142 113.1997 113.6974 110.2603 122.8534 126.886 114.3228 121.892 123.7852 122.2942 116.7038 120.919 119.4531 120.5587 119.9882 119.7497 119.4793 120.771 119.329 120.0908 120.5786 119.0928 120.2791 120.6263 119.2419 119.3055 121.4526 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 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 -71.1564 52.0531 168.0081 45.4212 -138.9996 37.7331 -145.5543 -177.0649 -0.1865 52.263 -66.2324 176.7881 -123.9086 117.596 0.6164 0.3159 -179.4788 176.8363 -2.9584 0.0005 -179.9951 -0.2939 179.4905 0.1819 -179.8225 -22.6591 158.961 -143.3262 38.2939 96.0164 -82.3635 -71.0522 48.4019 167.4687 52.6164 172.0705 -68.8627 174.2966 -66.2494 52.8174 59.2904 179.2509 -60.1077 -62.9762 56.9843 177.6257 174.4275 -65.6121 55.0293 177.4656 -4.4765 -4.1422 173.9157 -177.6141 2.0079 3.8543 -176.5237 1.1588 -179.375 -177.0772 2.389 -165.4087 -47.2573 76.3561 12.7446 130.8959 -105.4907 -0.4545 178.9538 179.9156 -0.6761 177.8995 2.4145 -1.5747 -177.0598 -178.4193 -2.7609 2.1652 177.8236 177.214 -2.8399 0.6374 -179.4165 -176.9592 3.0872 -0.1983 179.8481 -0.5292 179.9222 179.5244 -0.0242 -0.3402 -179.8503 179.6127 0.1026 179.9817 -0.0092 -0.472 179.5372 -179.5441 0.4467 -0.0358 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0506152250 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 7.616320 0.000000 9.504322 2.128185 0.000000 8.201879 2.129842 2.170248 0.000000 10.225412 4.167239 2.659564 2.702212 0.000000 5.857912 4.767906 5.792869 5.613977 6.453469 0.000000 9.523381 5.812484 5.095473 4.362889 2.957856 5.944859 0.000000 9.110590 5.396924 4.857830 3.640176 2.798568 6.255717 1.336424 0.000000 8.269735 6.575417 6.506228 5.226272 4.790960 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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 7.580854 0.000000 9.552341 2.153249 0.000000 8.349195 2.155250 2.190204 0.000000 10.417426 4.179557 2.668385 2.678743 0.000000 5.911364 4.809563 5.838480 5.666973 6.492831 0.000000 10.195920 6.041893 5.215148 4.580262 2.984050 6.177433 0.000000 9.755608 5.675177 5.044129 3.905446 2.837479 6.463915 1.361273 0.000000 9.418909 7.077830 6.821246 5.654441 4.876111 6.300415 2.190641 2.252715 0.000000 10.332048 4.502290 3.104797 3.488287 1.426543 5.744243 2.505430 2.991679 4.529588 0.000000 8.970769 3.711115 3.012343 3.229969 2.470507 4.205413 2.953927 3.384186 4.444640 1.544219 0.000000 10.955216 5.885624 4.623940 4.619608 2.400739 6.396520 1.459448 2.454586 3.616764 1.553834 2.564189 0.000000 11.403503 5.056299 3.277127 4.456564 2.369990 6.445404 3.815902 4.447007 5.915909 1.530299 2.521886 2.502365 0.000000 7.957554 2.382868 2.397422 2.409244 2.962877 3.696422 4.001832 4.026469 5.158700 2.635130 1.414106 3.839357 3.484364 0.000000 8.919191 4.747767 4.308332 4.506820 3.718924 3.639951 3.153724 3.940256 4.284723 2.519240 1.401597 2.909195 3.245220 2.395930 0.000000 6.789683 2.623036 3.490860 3.322416 4.338100 2.421268 4.876870 4.923547 5.580631 3.898866 2.441310 4.919479 4.688539 1.398534 2.752732 0.000000 7.917446 4.889070 5.009777 5.068781 4.893330 2.372102 4.218884 4.864785 4.798031 3.829418 2.453194 4.239407 4.516125 2.796827 1.388303 2.403382 0.000000 6.758394 3.997278 4.675786 4.569310 5.131000 1.382692 4.956141 5.272382 5.400768 4.363490 2.823352 5.075740 5.114096 2.421338 2.388529 1.388049 1.385727 0.000000 8.288138 1.362516 1.351285 1.357426 2.834178 4.877833 4.792382 4.484378 6.048554 3.181979 2.596342 4.562523 3.865069 1.518294 3.831369 2.460365 4.308081 3.761670 0.000000 9.992744 6.863937 6.307485 5.556823 4.279320 6.076774 1.342404 2.205421 1.327615 3.640557 3.705981 2.536439 4.875992 4.714461 3.424270 5.281411 4.181957 5.040367 5.724125 0.000000 9.270463 6.354712 6.084090 4.679854 4.106945 6.502296 2.100937 1.322737 1.358325 4.151723 4.216462 3.500794 5.633756 4.730537 4.487689 5.331145 5.130475 5.494033 5.314333 2.103346 0.000000 4.527462 4.932609 6.364187 5.820295 7.114235 1.386192 6.829932 6.873476 6.658179 6.584467 5.064080 7.246674 7.441031 4.307204 4.711412 2.950265 3.545352 2.395283 5.235301 6.697682 6.746573 0.000000 4.028062 4.961953 6.437911 5.424784 6.876282 2.435061 6.402770 6.229828 5.930538 6.527840 5.116006 7.061774 7.613856 4.356709 4.919060 3.198563 3.960487 2.920885 5.167000 6.223059 5.920804 1.393995 0.000000 4.026650 5.642571 7.259639 6.850026 8.319936 2.365039 8.205844 8.238838 8.035638 7.811804 6.279929 8.561856 8.551584 5.422983 5.938113 4.027015 4.723614 3.567883 6.194730 8.080741 8.116593 1.391998 2.423834 0.000000 2.732024 5.686063 7.387253 6.162301 7.913644 3.691956 7.494913 7.148441 6.810713 7.723201 6.369877 8.256892 8.858247 5.503004 6.275590 4.389403 5.352319 4.284566 6.076095 7.293979 6.711562 2.406568 1.392581 2.794079 0.000000 2.732913 6.297152 8.120573 7.455306 9.201591 3.647685 9.086925 8.957824 8.707474 8.839699 7.341878 9.574967 9.680614 6.386236 7.105204 5.030755 5.940853 4.752325 6.978361 8.933534 8.713648 2.408224 2.799175 1.392297 2.426851 0.000000 1.768051 6.300406 8.161099 7.133401 9.004111 4.143534 8.758914 8.461978 8.155484 8.783421 7.362674 9.423531 9.799895 6.402332 7.230977 5.161246 6.183776 5.020797 6.909114 8.573662 8.080604 2.759422 2.402516 2.399387 1.391064 1.391085 0.000000 11.869996 6.482941 4.992809 5.033426 2.517483 7.454328 2.084268 2.785327 4.179469 2.145367 3.477451 1.090781 2.746359 4.657744 3.969927 5.847067 5.318154 6.116048 5.124167 3.199670 3.915817 8.276018 8.042805 9.588392 9.192411 10.575073 10.381503 0.000000 11.301245 6.518196 5.288496 5.498742 3.357947 6.374500 2.063249 3.320516 3.916810 2.214305 2.916567 1.087544 2.719899 4.314728 2.774184 5.231060 4.058960 5.126370 5.252386 2.639972 4.149791 7.363067 7.315178 8.652801 8.583074 9.750816 9.703237 1.765924 0.000000 11.231046 4.439522 2.539114 4.169238 2.605059 6.409037 4.641542 5.077990 6.671082 2.156510 2.775943 3.456162 1.090683 3.317395 3.682892 4.502090 4.780896 5.124401 3.398783 5.729744 6.271181 7.354697 7.609449 8.358540 8.808336 9.468192 9.652256 3.703194 3.758358 0.000000 11.557896 5.622131 4.047257 5.265248 3.331913 6.231927 4.106868 4.984651 6.097571 2.172696 2.746075 2.789233 1.091806 3.842254 2.986230 4.830661 4.183363 4.979188 4.523311 4.939330 6.051655 7.365959 7.680621 8.443097 8.995868 9.658599 9.887161 3.199288 2.567021 1.773575 0.000000 12.361306 5.871822 3.925781 5.033897 2.617167 7.507239 4.087064 4.685861 6.271071 2.162140 3.473711 2.687694 1.093219 4.444523 4.189065 5.711648 5.515088 6.162951 4.644276 5.216737 5.937352 8.481085 8.580952 9.616275 9.799866 10.722671 10.788114 2.482043 2.946455 1.774805 1.779997 0.000000 9.835434 5.741160 5.038980 5.326289 4.037768 4.485586 2.983326 4.071015 4.210689 2.682716 2.151695 2.577085 3.212506 3.384635 1.081383 3.833496 2.115276 3.353800 4.730488 3.117544 4.621245 5.611635 5.811672 6.830109 7.168875 8.018511 8.147724 3.599456 2.064153 3.899011 2.731344 3.997351 0.000000 6.095554 2.220001 3.726753 3.421036 5.007423 2.649374 5.790698 5.660433 6.366042 4.786213 3.422453 5.886080 5.536312 2.157229 3.832816 1.080393 3.373971 2.131549 2.624886 6.208793 6.006401 2.738202 2.986866 3.574694 3.946283 4.415075 4.551889 6.762198 6.269333 5.201247 5.754593 6.538043 4.913249 0.000000 10.014511 4.350974 3.247805 2.523648 0.972543 6.477889 2.556281 2.033988 4.191001 1.959834 2.722647 2.481853 3.215436 3.124684 3.880990 4.388756 4.965283 5.156124 3.048763 3.812928 3.266808 6.964968 6.544310 8.222088 7.502574 9.009197 8.673736 2.635768 3.535791 3.537093 4.078422 3.450338 4.228752 5.024866 0.000000 8.168757 5.928421 6.063283 6.134530 5.835095 2.590429 4.772446 5.555363 5.096293 4.676360 3.432565 4.844539 5.269053 3.880045 2.158045 3.384607 1.083304 2.143324 5.390192 4.467682 5.673747 3.804102 4.320848 4.874683 5.682958 6.114521 6.437035 5.923298 4.458478 5.621040 4.766204 6.222600 2.445191 4.264553 5.889039 0.000000 10.429475 7.474050 6.867266 6.366044 4.945453 6.140804 2.130019 3.233276 2.155354 4.052306 4.055771 2.868047 5.059131 5.191112 3.432377 5.656294 4.111705 5.185849 6.352711 1.078763 3.160430 6.903250 6.587977 8.249852 7.730746 9.189150 8.945816 3.563925 2.533083 5.977968 4.891401 5.411194 2.849373 6.647712 4.636443 4.160640 0.000000 8.991759 6.565752 6.513072 4.819352 4.705989 6.956900 3.141428 2.103204 2.154271 4.980917 4.985738 4.485028 6.485718 5.259848 5.359640 5.775009 5.880178 6.045431 5.652608 3.146581 1.079429 6.995827 6.000843 8.318284 6.586343 8.753880 7.970874 4.819268 5.201625 7.029130 6.986284 6.779723 5.606645 6.294509 3.777077 6.451351 4.175072 0.000000 4.881234 4.803508 6.019969 4.855745 6.088674 2.696275 5.396314 5.196789 4.861743 5.753283 4.435003 6.157035 6.955487 3.844738 4.269535 2.936650 3.505863 2.701648 4.737871 5.198361 4.843200 2.156548 1.082852 3.405427 2.149249 3.882005 3.385916 7.118406 6.452306 7.062003 7.067174 7.866379 5.114590 3.011205 5.678542 3.950021 5.630259 4.951288 0.000000 4.890329 5.974549 7.479217 7.374835 8.699119 2.565746 8.692516 8.848754 8.692755 8.090363 6.553639 8.897154 8.655794 5.750675 6.133831 4.368697 4.885425 3.821554 6.552819 8.596506 8.826123 2.143692 3.398831 1.083319 3.877260 2.157636 3.389187 9.932180 8.899004 8.411501 8.450450 9.742304 6.981238 3.972631 8.712019 4.946607 8.670459 9.119622 4.291347 0.000000 2.871238 6.065072 7.718962 6.227371 8.022733 4.578749 7.491641 6.991005 6.602599 7.962542 6.729484 8.395064 9.210686 5.906291 6.726076 4.969361 5.945202 4.977403 6.373884 7.264918 6.421427 3.390286 2.150208 3.876762 1.082697 3.406762 2.153986 9.269279 8.802816 9.212973 9.431649 10.086157 7.582580 4.571248 7.496192 6.311798 7.798216 6.134808 2.476648 4.959953 0.000000 2.873571 7.048479 8.924308 8.360749 10.166230 4.515090 10.142765 10.023826 9.785276 9.803829 8.298184 10.587060 10.572881 7.310302 8.055392 5.946618 6.864014 5.678775 7.837284 9.995984 9.794798 3.392061 3.881876 2.151954 3.407103 1.082709 2.154517 11.588835 10.742380 10.303894 10.526591 11.628179 8.963610 5.272347 10.010418 6.990647 10.224714 9.825101 4.964706 2.492452 4.299796 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2808287 0.0952496 0.0871952 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= 707 707 707 707 707 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 2681.8012874152 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 -0.0496945193 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 2658.0870697045 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 -0.0489900732 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 2693.2414596776 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 -0.0500211063 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 2686.6314051427 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 -0.0498629898 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 2687.8236841339 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 -0.0500973240 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 2686.9303182352 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 -0.0502460960 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 2679.3015011925 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 -0.0497830145 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 2681.2705022374 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 -0.0498539751 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 2682.8700079653 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 -0.0499362394 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 2682.2805697515 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 -0.0499091736 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 2681.7844073924 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 -0.0498944708 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 2665.0430629448 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 -0.0495322467 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 2676.8085380932 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 -0.0497562774 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 2681.0858784455 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 -0.0498777152 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 2677.9878068478 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 -0.0499045627 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 2676.9329134215 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 -0.0497461844 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 2668.3201094298 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 -0.0494292731 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 2677.2847118550 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 -0.0498346122 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 2676.9333915181 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 -0.0497464372 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 2665.9842559120 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 -0.0495414624 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 2670.3510625714 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 -0.0498113850 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 2672.9813435478 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 -0.0497570603 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 2665.9486740877 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 -0.0496541209 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 2672.0179086029 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 -0.0497401620 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 2671.4851821674 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 -0.0496624368 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 2652.0217164355 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 -0.0493734108 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 2658.6180551779 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 -0.0492086692 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 2670.7997120791 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 -0.0496380082 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 2660.1868631700 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 -0.0495275834 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 2660.8608979244 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 -0.0494242386 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 2669.9155322443 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 -0.0496156396 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 2668.1816940489 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 -0.0495741834 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 2668.7785540367 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 -0.0495990590 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 2669.6090559809 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 -0.0496105042 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 2664.4606349455 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 -0.0494966505 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 2669.3207167482 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 -0.0496293351 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 2669.5918707438 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 -0.0496107430 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 2669.5589818148 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 -0.0495787553 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 2668.9353780423 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 -0.0495532586 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 2669.4596749240 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 -0.0496057587 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 2669.5786304645 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 -0.0496100671 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 2668.5659327001 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 -0.0495866731 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 2669.4233658420 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 -0.0496066523 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 2669.4711906100 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 -0.0496077043 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 2669.4479221390 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 -0.0496071925 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 2669.4533142810 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 -0.0496073111 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 2669.4493039178 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 -0.0496072229 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 2666.8268962328 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 -0.0495761705 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 2668.7868901500 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 -0.0496124882 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 2669.4087227721 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 -0.0496097580 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 2668.0796656738 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 -0.0495418246 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 2669.2082966584 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 -0.0495991996 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 2669.1201634033 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 -0.0495945932 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 2669.0707685129 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 -0.0495920212 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 2669.0398621518 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 -0.0495904153 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 2669.0193815121 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 -0.0495893527 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 2669.0053628096 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 -0.0495886260 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 2668.9955594472 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 -0.0495881181 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= 1.09D-06 NBF= 692 NBsUse= 690 1.00D-06 EigRej= 3.91D-07 NBFU= 690 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= 707 707 707 707 707 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.24367296810 -1769.47797193969 -0.234298971589 -1769.78637948276 -0.308407543071 -1769.80776124009 -0.021381757328 -1769.81827936985 -0.010518129768 -1769.81891363609 -0.000634266235 -1769.81896667848 -0.000053042397 -1769.81896968551 -0.000003007025 -1769.81897000544 -0.000000319927 -1769.81897005309 -0.000000047656 -1769.81897005697 -0.000000003881 -1769.81897005756 -0.000000000584 -1769.81897005770 -0.000000000144 -1769.81897005757 0.000000000133 -1769.81897005754 0.000000000031 -1769.81897005744 0.000000000102 -1769.81897006 16 1.764559137455e+03 -9.590972745361e+03 3.341373946469e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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. -1.34231770e+00 8.24630596e-01 2.53622179e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 -0.011222125 -0.001137269 0.010398035 -0.008591515 -0.014306548 0.003774300 0.014845132 -0.004403385 -0.003044722 0.002692790 0.008223760 0.014340729 0.007017733 -0.004064861 0.011074772 -0.002709559 -0.002571723 -0.011967950 0.006583704 0.001076276 -0.010225846 0.009262971 -0.008113115 0.014184863 -0.014090326 0.006546211 0.002064675 -0.001204991 0.001766506 -0.011360551 0.001237625 -0.000312886 -0.000397580 0.006994593 0.003606533 -0.005194672 0.004602041 -0.001623360 -0.003918856 -0.001095523 0.000688309 -0.000809641 0.001295999 0.003432519 -0.004327594 -0.002375271 -0.004121393 0.002329900 -0.000661185 0.001703502 -0.004107423 0.006645007 0.002855092 0.001669560 -0.005804873 0.006937321 -0.010363933 -0.001307932 0.006936559 -0.015540502 -0.007411850 -0.000153374 0.016012362 -0.005453022 -0.001674686 0.005467083 0.002966040 0.004543453 0.001275351 -0.001039862 -0.002880406 -0.003678470 0.000729380 0.003456012 0.003469734 -0.003341282 -0.003907669 -0.001366772 0.005554952 0.000632984 -0.005284387 0.000267105 -0.001175900 0.001642111 -0.000699586 -0.000668069 -0.000178579 -0.000898477 -0.001475473 0.001847988 -0.001605519 0.000692051 -0.001038824 0.000698533 0.001127887 0.001824169 0.000425461 0.000108346 0.000171785 0.000061117 0.000227570 0.000117405 -0.001634176 -0.000281713 0.001746271 -0.001650215 -0.000281662 -0.000232319 0.000278782 -0.000533780 -0.000293943 -0.000169104 -0.000112424 0.000610132 0.001170989 -0.000634300 -0.001216915 0.001278497 -0.000004347 -0.001044157 -0.000589702 0.000476235 0.001109698 -0.001052353 -0.000598782 0.000462712 0.016012362 0.005354545 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1769.82387154171 -1769.82387320071 -0.000001658998 -1769.82387320580 -0.000000005088 -1769.82387321429 -0.000000008492 -1769.82387321515 -0.000000000858 -1769.82387321529 -0.000000000146 -1769.82387321561 -0.000000000318 -1769.82387321522 0.000000000391 -1769.82387322 8 1.763767918884e+03 -9.497812439928e+03 3.295276764747e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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) PT808172.100S Wed Sep 15 23:28:58 2021 -1.32291272e+00 8.07899803e-01 2.55020152e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1769.8238732 5.796E-9 1.409E-4 -6.7489373,-1.4914226,8.2403599,13.1397208,-8.6395201,-3.7471325 C01 [X(C18H15Cl1F3N3O2)] 0.6728651 1.2967334 -2.6023188 0.000089056 0.000032325 -0.000084315 -0.000170928 -0.000270322 0.000108247 0.000016061 -0.000176434 0.000022985 -0.000065310 0.000047780 0.000057907 -0.000136251 -0.000002738 -0.000293687 -0.000037012 0.000244893 0.000118135 0.000416256 -0.000121719 0.000110356 0.000264262 0.000124131 -0.000250660 0.000266471 0.000222328 -0.000158624 0.000133703 0.000266465 0.000347826 -0.000105028 0.000042837 -0.000050635 -0.000065478 0.000010886 0.000193906 0.000061614 -0.000013348 -0.000155699 -0.000222829 0.000234397 0.000100336 -0.000007103 -0.000224534 -0.000154328 0.000089078 -0.000095162 0.000090936 -0.000010714 -0.000045667 -0.000063776 -0.000163265 -0.000043303 -0.000011968 0.000305905 0.000080648 -0.000117806 -0.000567749 0.000131513 -0.000129451 -0.000361671 -0.000272561 0.000156704 0.000149563 -0.000124849 -0.000108524 -0.000059657 -0.000020272 0.000103730 -0.000010425 -0.000045222 -0.000034127 0.000172984 0.000091576 -0.000117686 0.000134787 0.000022773 -0.000086027 -0.000304366 -0.000083169 0.000246056 0.000024415 0.000017541 0.000040967 -0.000126273 -0.000078675 0.000060634 0.000013320 -0.000031061 0.000045387 -0.000028639 -0.000035234 0.000035399 0.000021797 -0.000013426 0.000022353 0.000188429 0.000026313 0.000098265 0.000017239 -0.000015060 -0.000012296 0.000035341 0.000076192 0.000002112 -0.000001512 -0.000004293 -0.000026093 0.000067470 0.000013605 -0.000015534 0.000005676 0.000039767 -0.000029254 -0.000007784 0.000006515 -0.000053515 -0.000012517 -0.000022498 0.000011033 -0.000014629 0.000030711 -0.000016501 0.000005713 -0.000023651 -0.000002766 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-DEPAZ23 PAULAPLA Optimization mefentrifluconazole CONF47 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 CONF47 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/CONF47/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 1.7681 1.3625 1.3513 1.3574 1.4265 0.9725 1.3827 1.3862 1.3613 1.4594 1.3424 1.3227 1.3276 1.3583 1.5442 1.5538 1.5303 1.4141 1.4016 1.0908 1.0875 1.0907 1.0918 1.0932 1.3985 1.5183 1.3883 1.0814 1.388 1.0804 1.3857 1.0833 1.0788 1.0794 1.394 1.392 1.3926 1.0829 1.3923 1.0833 1.3911 1.0827 1.3911 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 26 108.0573 119.7817 120.9239 109.3136 129.673 103.0187 103.0837 112.4682 107.243 106.4998 111.7214 110.2197 108.4571 125.8788 117.4804 116.6224 112.4608 108.7682 107.305 107.1294 112.7319 108.3247 109.5881 110.8025 109.8823 108.7091 108.7164 109.1024 120.4481 124.5631 114.9631 123.1184 119.5701 117.3105 120.668 120.4284 118.9015 118.8653 121.1565 119.9755 121.823 117.928 120.101 105.0163 104.8184 111.5005 107.9142 113.1997 113.6974 110.2603 122.8534 126.886 114.3228 121.892 123.7852 122.2942 116.7038 120.919 119.4531 120.5587 119.9882 119.7497 119.4793 120.771 119.329 120.0908 120.5786 119.0928 120.2791 120.6263 119.2419 119.3055 121.4526 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -71.1564 52.0531 168.0081 45.4212 -138.9996 37.7331 -145.5543 -177.0649 -0.1865 52.263 -66.2324 176.7881 -123.9086 117.596 0.6164 0.3159 -179.4788 176.8363 -2.9584 0.0005 -179.9951 -0.2939 179.4905 0.1819 -179.8225 -22.6591 158.961 -143.3262 38.2939 96.0164 -82.3635 -71.0522 48.4019 167.4687 52.6164 172.0705 -68.8627 174.2966 -66.2494 52.8174 59.2904 179.2509 -60.1077 -62.9762 56.9843 177.6257 174.4275 -65.6121 55.0293 177.4656 -4.4765 -4.1422 173.9157 -177.6141 2.0079 3.8543 -176.5237 1.1588 -179.375 -177.0772 2.389 -165.4087 -47.2573 76.3561 12.7446 130.8959 -105.4907 -0.4545 178.9538 179.9156 -0.6761 177.8995 2.4145 -1.5747 -177.0598 -178.4193 -2.7609 2.1652 177.8236 177.214 -2.8399 0.6374 -179.4165 -176.9592 3.0872 -0.1983 179.8481 -0.5292 179.9222 179.5244 -0.0242 -0.3402 -179.8503 179.6127 0.1026 179.9817 -0.0092 -0.472 179.5372 -179.5441 0.4467 -0.0358 179.955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00019 0.00089 0.00278 0.00389 0.00609 0.00775 0.00912 0.01210 0.01622 0.01666 0.01740 0.01745 0.01756 0.01820 0.01954 0.02106 0.02165 0.02319 0.02385 0.02439 0.02557 0.02627 0.02651 0.02691 0.02829 0.02941 0.03031 0.03648 0.04319 0.04469 0.04486 0.04994 0.05174 0.05703 0.05888 0.07094 0.07312 0.07784 0.08148 0.10867 0.10915 0.11055 0.11296 0.11459 0.11597 0.11695 0.11857 0.11997 0.12319 0.12385 0.12457 0.12998 0.14282 0.14827 0.15358 0.16976 0.17451 0.17463 0.17588 0.17968 0.18371 0.18499 0.19205 0.19378 0.20031 0.21064 0.21548 0.21675 0.22194 0.22991 0.24004 0.24052 0.24642 0.24915 0.25283 0.25854 0.27759 0.27994 0.28740 0.29733 0.30692 0.31242 0.32478 0.33528 0.33736 0.33961 0.34037 0.34563 0.34880 0.35243 0.35633 0.35938 0.36102 0.36144 0.36181 0.36196 0.36653 0.36847 0.36978 0.37277 0.38540 0.40350 0.40673 0.40813 0.41160 0.42728 0.45866 0.46017 0.46437 0.46546 0.46788 0.47515 0.48391 0.49078 0.50901 0.51127 0.52187 0.53172 0.56360 0.80308 Angle between NR and scaled steps= 11.14 degrees. Angle between quadratic step and forces= 80.98 degrees. 1 2 3 4 0.10488443 0.00880498 0.00004686 0.00000000 0.00218765 0.00001373 0.00000278 0.00000278 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 3.34113 2.57478 2.55356 2.56516 2.69578 1.83784 2.61291 2.61952 2.57243 2.75796 2.53678 2.49961 2.50883 2.56686 2.91815 2.93632 2.89185 2.67227 2.64863 2.06128 2.05516 2.06109 2.06321 2.06588 2.64285 2.86916 2.62351 2.04352 2.62303 2.04165 2.61864 2.04715 2.03857 2.03983 2.63427 2.63049 2.63160 2.04629 2.63106 2.04718 2.62873 2.04600 2.62877 2.04602 1.88596 2.09059 2.11052 1.90788 2.26322 1.79801 1.79915 1.96294 1.87174 1.85877 1.94991 1.92370 1.89293 2.19700 2.05042 2.03544 1.96281 1.89836 1.87283 1.86976 1.96754 1.89062 1.91267 1.93387 1.91781 1.89733 1.89746 1.90420 2.10222 2.17404 2.00648 2.14882 2.08689 2.04745 2.10605 2.10187 2.07522 2.07459 2.11458 2.09397 2.12621 2.05823 2.09616 1.83288 1.82943 1.94605 1.88346 1.97571 1.98439 1.92440 2.14420 2.21458 1.99531 2.12742 2.16046 2.13444 2.03687 2.11043 2.08485 2.10415 2.09419 2.09003 2.08531 2.10785 2.08268 2.09598 2.10449 2.07856 2.09927 2.10533 2.08116 2.08227 2.11975 -1.24191 0.90850 2.93229 0.79275 -2.42600 0.65857 -2.54040 -3.09037 -0.00326 0.91216 -1.15597 3.08553 -2.16261 2.05244 0.01076 0.00551 -3.13250 3.08638 -0.05163 0.00001 -3.14151 -0.00513 3.13270 0.00318 -3.13850 -0.39548 2.77439 -2.50151 0.66835 1.67580 -1.43751 -1.24009 0.84477 2.92288 0.91833 3.00320 -1.20188 3.04205 -1.15627 0.92184 1.03481 3.12852 -1.04908 -1.09914 0.99456 3.10015 3.04433 -1.14515 0.96044 3.09736 -0.07813 -0.07230 3.03540 -3.09995 0.03504 0.06727 -3.08092 0.02022 -3.13069 -3.09058 0.04170 -2.88693 -0.82480 1.33267 0.22243 2.28457 -1.84116 -0.00793 3.12333 3.14012 -0.01180 3.10493 0.04214 -0.02748 -3.09028 -3.11400 -0.04819 0.03779 3.10361 3.09297 -0.04957 0.01112 -3.13141 -3.08852 0.05388 -0.00346 3.13894 -0.00924 3.14024 3.13329 -0.00042 -0.00594 -3.13898 3.13483 0.00179 3.14127 -0.00016 -0.00824 3.13352 -3.13364 0.00780 -0.00062 3.14081 -0.00012 0.00034 0.00008 0.00005 -0.00032 0.00001 -0.00013 -0.00014 -0.00020 -0.00016 0.00037 0.00016 -0.00012 0.00015 0.00015 0.00003 0.00013 0.00019 -0.00009 0.00004 -0.00007 0.00003 -0.00002 0.00001 -0.00006 0.00025 0.00006 0.00005 0.00009 -0.00001 0.00004 0.00002 -0.00000 -0.00002 0.00001 0.00001 -0.00010 -0.00001 -0.00000 -0.00000 0.00012 0.00001 0.00013 0.00001 -0.00002 -0.00028 -0.00004 0.00001 0.00002 0.00005 0.00005 0.00003 -0.00001 0.00001 0.00001 -0.00007 0.00003 0.00029 -0.00029 -0.00000 0.00021 -0.00003 -0.00012 -0.00003 -0.00010 0.00008 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00007 0.00029 -0.00023 0.00007 -0.00025 0.00017 0.00005 -0.00003 -0.00002 -0.00007 0.00003 0.00004 -0.00012 0.00011 0.00001 -0.00013 -0.00003 -0.00001 0.00004 0.00019 -0.00008 -0.00005 -0.00002 0.00007 -0.00006 0.00004 0.00003 -0.00014 0.00013 0.00000 0.00005 -0.00006 0.00001 -0.00004 0.00004 -0.00000 0.00002 -0.00002 -0.00001 0.00007 -0.00004 -0.00003 0.00005 0.00007 -0.00012 -0.00007 -0.00005 -0.00001 -0.00007 -0.00008 0.00010 0.00011 0.00009 0.00006 0.00002 -0.00005 -0.00005 0.00005 -0.00001 -0.00002 0.00005 -0.00005 0.00001 -0.00008 -0.00015 0.00003 -0.00013 -0.00003 0.00018 -0.00001 -0.00001 -0.00000 -0.00003 -0.00001 -0.00003 -0.00002 -0.00006 -0.00000 0.00001 -0.00003 0.00003 0.00005 -0.00009 -0.00003 -0.00001 -0.00001 -0.00003 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00002 0.00001 -0.00006 -0.00013 -0.00008 -0.00014 0.00008 0.00001 0.00009 0.00001 0.00001 0.00001 0.00006 0.00005 -0.00003 -0.00007 0.00007 -0.00009 -0.00013 0.00001 -0.00002 -0.00005 0.00005 0.00002 0.00005 0.00006 0.00005 0.00006 -0.00003 -0.00005 -0.00000 -0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -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 -0.00152 0.00133 0.00007 0.00001 -0.00036 -0.00016 -0.00365 0.00241 -0.00115 -0.00060 0.00089 0.00029 -0.00044 0.00047 -0.00055 -0.00126 0.00090 -0.00119 0.00050 0.00029 -0.00021 -0.00005 0.00000 0.00011 0.00060 0.00062 -0.00108 0.00003 0.00108 -0.00033 0.00221 0.00012 0.00002 -0.00011 -0.00006 -0.00247 -0.00138 0.00077 0.00132 -0.00013 0.00181 -0.00006 -0.00069 -0.00007 -0.00114 -0.00112 0.00074 0.00020 -0.00099 0.00030 0.00024 -0.00108 0.00091 0.00033 0.00041 0.00057 -0.00117 -0.00008 0.00100 -0.00088 0.00257 0.00088 -0.00134 -0.00044 -0.00248 0.00090 -0.00060 -0.00047 0.00086 -0.00017 -0.00020 0.00058 0.00143 -0.00060 -0.00088 0.00011 -0.00140 0.00126 -0.00020 -0.00329 0.00348 0.00121 -0.00012 -0.00110 0.00957 -0.00740 -0.00198 -0.00058 -0.00035 0.00026 -0.00010 0.00102 -0.00037 -0.00033 -0.00049 0.00083 -0.00042 0.00033 0.00009 -0.00996 0.00771 0.00210 -0.00001 -0.00399 0.00400 -0.00159 0.00132 0.00026 -0.00135 0.00171 -0.00037 0.00010 -0.00030 0.00018 -0.00038 -0.00034 0.00072 0.00436 0.00483 0.00408 -0.14753 -0.14486 0.14712 0.14424 0.00131 0.00062 -0.02131 -0.02291 -0.02371 -0.02053 -0.02213 -0.02293 0.00081 -0.00099 0.00012 -0.00168 -0.00188 0.00034 -0.00183 0.00006 0.00237 0.00010 -0.00711 -0.00867 -0.00782 -0.00938 -0.00700 -0.00857 -0.00531 -0.00300 -0.00363 -0.00577 -0.00347 -0.00409 -0.00558 -0.00327 -0.00390 -0.00609 -0.00699 -0.00600 -0.00532 -0.00622 -0.00523 -0.00543 -0.00633 -0.00534 -0.00302 -0.00473 -0.00144 -0.00315 0.00469 0.00121 0.00326 -0.00022 -0.00278 -0.00362 -0.00123 -0.00207 0.00575 0.00587 0.00627 0.00417 0.00429 0.00469 -0.00084 -0.00197 0.00257 0.00145 0.00781 0.00531 0.00867 0.00617 -0.00665 -0.00350 -0.00555 -0.00239 -0.00027 -0.00212 0.00258 0.00073 0.00093 0.00328 -0.00234 0.00001 -0.00066 0.00005 0.00118 0.00189 0.00020 0.00198 -0.00218 -0.00040 -0.00186 -0.00146 -0.00257 -0.00217 0.00210 0.00170 0.00031 -0.00009 -0.00152 0.00133 0.00007 0.00001 -0.00036 -0.00016 -0.00365 0.00241 -0.00115 -0.00060 0.00089 0.00029 -0.00044 0.00047 -0.00055 -0.00126 0.00090 -0.00119 0.00050 0.00029 -0.00021 -0.00005 0.00000 0.00011 0.00060 0.00062 -0.00108 0.00003 0.00108 -0.00033 0.00221 0.00012 0.00002 -0.00011 -0.00006 -0.00247 -0.00138 0.00077 0.00132 -0.00013 0.00181 -0.00006 -0.00069 -0.00007 -0.00114 -0.00112 0.00074 0.00020 -0.00099 0.00030 0.00024 -0.00108 0.00091 0.00033 0.00041 0.00057 -0.00117 -0.00008 0.00100 -0.00089 0.00257 0.00088 -0.00134 -0.00044 -0.00248 0.00090 -0.00060 -0.00047 0.00086 -0.00017 -0.00020 0.00058 0.00143 -0.00060 -0.00088 0.00011 -0.00140 0.00126 -0.00020 -0.00329 0.00348 0.00121 -0.00012 -0.00110 0.00957 -0.00740 -0.00198 -0.00058 -0.00035 0.00026 -0.00010 0.00102 -0.00037 -0.00033 -0.00049 0.00083 -0.00042 0.00033 0.00009 -0.00996 0.00770 0.00210 -0.00001 -0.00399 0.00400 -0.00159 0.00132 0.00026 -0.00135 0.00171 -0.00037 0.00010 -0.00030 0.00018 -0.00038 -0.00034 0.00072 0.00436 0.00483 0.00408 -0.14753 -0.14486 0.14712 0.14424 0.00131 0.00062 -0.02131 -0.02291 -0.02371 -0.02052 -0.02213 -0.02293 0.00081 -0.00099 0.00013 -0.00168 -0.00188 0.00034 -0.00183 0.00006 0.00237 0.00010 -0.00711 -0.00867 -0.00782 -0.00938 -0.00700 -0.00857 -0.00531 -0.00300 -0.00363 -0.00577 -0.00347 -0.00409 -0.00558 -0.00327 -0.00390 -0.00609 -0.00699 -0.00600 -0.00532 -0.00622 -0.00523 -0.00543 -0.00633 -0.00534 -0.00302 -0.00473 -0.00144 -0.00315 0.00468 0.00121 0.00326 -0.00021 -0.00278 -0.00362 -0.00123 -0.00207 0.00575 0.00587 0.00627 0.00417 0.00429 0.00469 -0.00084 -0.00196 0.00258 0.00145 0.00782 0.00531 0.00868 0.00617 -0.00664 -0.00350 -0.00554 -0.00240 -0.00026 -0.00211 0.00258 0.00073 0.00095 0.00330 -0.00234 0.00001 -0.00066 0.00005 0.00119 0.00190 0.00021 0.00198 -0.00217 -0.00040 -0.00186 -0.00146 -0.00257 -0.00217 0.00210 0.00170 0.00032 -0.00009 3.33961 2.57611 2.55363 2.56517 2.69542 1.83768 2.60925 2.62193 2.57128 2.75736 2.53767 2.49990 2.50839 2.56733 2.91761 2.93506 2.89274 2.67109 2.64914 2.06157 2.05495 2.06104 2.06322 2.06600 2.64344 2.86978 2.62243 2.04355 2.62412 2.04132 2.62085 2.04727 2.03859 2.03971 2.63421 2.62802 2.63022 2.04706 2.63238 2.04704 2.63054 2.04594 2.62808 2.04595 1.88481 2.08946 2.11127 1.90809 2.26224 1.79831 1.79939 1.96186 1.87266 1.85910 1.95032 1.92427 1.89176 2.19692 2.05142 2.03456 1.96539 1.89924 1.87149 1.86932 1.96506 1.89153 1.91207 1.93340 1.91867 1.89716 1.89726 1.90478 2.10364 2.17344 2.00561 2.14893 2.08549 2.04872 2.10585 2.09858 2.07871 2.07580 2.11446 2.09286 2.13578 2.05083 2.09417 1.83230 1.82907 1.94631 1.88336 1.97673 1.98402 1.92407 2.14370 2.21541 1.99489 2.12774 2.16055 2.12448 2.04457 2.11254 2.08484 2.10015 2.09819 2.08844 2.08663 2.10812 2.08134 2.09769 2.10413 2.07866 2.09897 2.10551 2.08079 2.08193 2.12046 -1.23755 0.91332 2.93637 0.64522 -2.57086 0.80569 -2.39616 -3.08905 -0.00263 0.89085 -1.17889 3.06182 -2.18314 2.03031 -0.01217 0.00633 -3.13349 3.08650 -0.05332 -0.00188 -3.14117 -0.00696 3.13276 0.00554 -3.13840 -0.40258 2.76572 -2.50933 0.65897 1.66880 -1.44608 -1.24541 0.84177 2.91925 0.91256 2.99973 -1.20597 3.03647 -1.15954 0.91794 1.02872 3.12153 -1.05508 -1.10446 0.98835 3.09493 3.03890 -1.15148 0.95510 3.09434 -0.08286 -0.07374 3.03225 -3.09527 0.03626 0.07053 -3.08113 0.01744 -3.13431 -3.09181 0.03963 -2.88118 -0.81892 1.33893 0.22660 2.28886 -1.83647 -0.00877 3.12137 -3.14049 -0.01035 3.11275 0.04745 -0.01880 -3.08411 -3.12065 -0.05169 0.03225 3.10121 3.09271 -0.05167 0.01370 -3.13068 -3.08757 0.05718 -0.00580 3.13895 -0.00990 3.14028 3.13448 0.00148 -0.00573 -3.13700 3.13266 0.00139 3.13941 -0.00162 -0.01080 3.13135 -3.13154 0.00949 -0.00031 3.14072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000371 0.000091 0.616296 0.106422 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.159566e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2668.9955594472 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 -0.0495881181 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.580854 0.000000 9.552341 2.153249 0.000000 8.349195 2.155250 2.190204 0.000000 10.417426 4.179557 2.668385 2.678743 0.000000 5.911364 4.809563 5.838480 5.666973 6.492831 0.000000 10.195920 6.041893 5.215148 4.580262 2.984050 6.177433 0.000000 9.755608 5.675177 5.044129 3.905446 2.837479 6.463915 1.361273 0.000000 9.418909 7.077830 6.821246 5.654441 4.876111 6.300415 2.190641 2.252715 0.000000 10.332048 4.502290 3.104797 3.488287 1.426543 5.744243 2.505430 2.991679 4.529588 0.000000 8.970769 3.711115 3.012343 3.229969 2.470507 4.205413 2.953927 3.384186 4.444640 1.544219 0.000000 10.955216 5.885624 4.623940 4.619608 2.400739 6.396520 1.459448 2.454586 3.616764 1.553834 2.564189 0.000000 11.403503 5.056299 3.277127 4.456564 2.369990 6.445404 3.815902 4.447007 5.915909 1.530299 2.521886 2.502365 0.000000 7.957554 2.382868 2.397422 2.409244 2.962877 3.696422 4.001832 4.026469 5.158700 2.635130 1.414106 3.839357 3.484364 0.000000 8.919191 4.747767 4.308332 4.506820 3.718924 3.639951 3.153724 3.940256 4.284723 2.519240 1.401597 2.909195 3.245220 2.395930 0.000000 6.789683 2.623036 3.490860 3.322416 4.338100 2.421268 4.876870 4.923547 5.580631 3.898866 2.441310 4.919479 4.688539 1.398534 2.752732 0.000000 7.917446 4.889070 5.009777 5.068781 4.893330 2.372102 4.218884 4.864785 4.798031 3.829418 2.453194 4.239407 4.516125 2.796827 1.388303 2.403382 0.000000 6.758394 3.997278 4.675786 4.569310 5.131000 1.382692 4.956141 5.272382 5.400768 4.363490 2.823352 5.075740 5.114096 2.421338 2.388529 1.388049 1.385727 0.000000 8.288138 1.362516 1.351285 1.357426 2.834178 4.877833 4.792382 4.484378 6.048554 3.181979 2.596342 4.562523 3.865069 1.518294 3.831369 2.460365 4.308081 3.761670 0.000000 9.992744 6.863937 6.307485 5.556823 4.279320 6.076774 1.342404 2.205421 1.327615 3.640557 3.705981 2.536439 4.875992 4.714461 3.424270 5.281411 4.181957 5.040367 5.724125 0.000000 9.270463 6.354712 6.084090 4.679854 4.106945 6.502296 2.100937 1.322737 1.358325 4.151723 4.216462 3.500794 5.633756 4.730537 4.487689 5.331145 5.130475 5.494033 5.314333 2.103346 0.000000 4.527462 4.932609 6.364187 5.820295 7.114235 1.386192 6.829932 6.873476 6.658179 6.584467 5.064080 7.246674 7.441031 4.307204 4.711412 2.950265 3.545352 2.395283 5.235301 6.697682 6.746573 0.000000 4.028062 4.961953 6.437911 5.424784 6.876282 2.435061 6.402770 6.229828 5.930538 6.527840 5.116006 7.061774 7.613856 4.356709 4.919060 3.198563 3.960487 2.920885 5.167000 6.223059 5.920804 1.393995 0.000000 4.026650 5.642571 7.259639 6.850026 8.319936 2.365039 8.205844 8.238838 8.035638 7.811804 6.279929 8.561856 8.551584 5.422983 5.938113 4.027015 4.723614 3.567883 6.194730 8.080741 8.116593 1.391998 2.423834 0.000000 2.732024 5.686063 7.387253 6.162301 7.913644 3.691956 7.494913 7.148441 6.810713 7.723201 6.369877 8.256892 8.858247 5.503004 6.275590 4.389403 5.352319 4.284566 6.076095 7.293979 6.711562 2.406568 1.392581 2.794079 0.000000 2.732913 6.297152 8.120573 7.455306 9.201591 3.647685 9.086925 8.957824 8.707474 8.839699 7.341878 9.574967 9.680614 6.386236 7.105204 5.030755 5.940853 4.752325 6.978361 8.933534 8.713648 2.408224 2.799175 1.392297 2.426851 0.000000 1.768051 6.300406 8.161099 7.133401 9.004111 4.143534 8.758914 8.461978 8.155484 8.783421 7.362674 9.423531 9.799895 6.402332 7.230977 5.161246 6.183776 5.020797 6.909114 8.573662 8.080604 2.759422 2.402516 2.399387 1.391064 1.391085 0.000000 11.869996 6.482941 4.992809 5.033426 2.517483 7.454328 2.084268 2.785327 4.179469 2.145367 3.477451 1.090781 2.746359 4.657744 3.969927 5.847067 5.318154 6.116048 5.124167 3.199670 3.915817 8.276018 8.042805 9.588392 9.192411 10.575073 10.381503 0.000000 11.301245 6.518196 5.288496 5.498742 3.357947 6.374500 2.063249 3.320516 3.916810 2.214305 2.916567 1.087544 2.719899 4.314728 2.774184 5.231060 4.058960 5.126370 5.252386 2.639972 4.149791 7.363067 7.315178 8.652801 8.583074 9.750816 9.703237 1.765924 0.000000 11.231046 4.439522 2.539114 4.169238 2.605059 6.409037 4.641542 5.077990 6.671082 2.156510 2.775943 3.456162 1.090683 3.317395 3.682892 4.502090 4.780896 5.124401 3.398783 5.729744 6.271181 7.354697 7.609449 8.358540 8.808336 9.468192 9.652256 3.703194 3.758358 0.000000 11.557896 5.622131 4.047257 5.265248 3.331913 6.231927 4.106868 4.984651 6.097571 2.172696 2.746075 2.789233 1.091806 3.842254 2.986230 4.830661 4.183363 4.979188 4.523311 4.939330 6.051655 7.365959 7.680621 8.443097 8.995868 9.658599 9.887161 3.199288 2.567021 1.773575 0.000000 12.361306 5.871822 3.925781 5.033897 2.617167 7.507239 4.087064 4.685861 6.271071 2.162140 3.473711 2.687694 1.093219 4.444523 4.189065 5.711648 5.515088 6.162951 4.644276 5.216737 5.937352 8.481085 8.580952 9.616275 9.799866 10.722671 10.788114 2.482043 2.946455 1.774805 1.779997 0.000000 9.835434 5.741160 5.038980 5.326289 4.037768 4.485586 2.983326 4.071015 4.210689 2.682716 2.151695 2.577085 3.212506 3.384635 1.081383 3.833496 2.115276 3.353800 4.730488 3.117544 4.621245 5.611635 5.811672 6.830109 7.168875 8.018511 8.147724 3.599456 2.064153 3.899011 2.731344 3.997351 0.000000 6.095554 2.220001 3.726753 3.421036 5.007423 2.649374 5.790698 5.660433 6.366042 4.786213 3.422453 5.886080 5.536312 2.157229 3.832816 1.080393 3.373971 2.131549 2.624886 6.208793 6.006401 2.738202 2.986866 3.574694 3.946283 4.415075 4.551889 6.762198 6.269333 5.201247 5.754593 6.538043 4.913249 0.000000 10.014511 4.350974 3.247805 2.523648 0.972543 6.477889 2.556281 2.033988 4.191001 1.959834 2.722647 2.481853 3.215436 3.124684 3.880990 4.388756 4.965283 5.156124 3.048763 3.812928 3.266808 6.964968 6.544310 8.222088 7.502574 9.009197 8.673736 2.635768 3.535791 3.537093 4.078422 3.450338 4.228752 5.024866 0.000000 8.168757 5.928421 6.063283 6.134530 5.835095 2.590429 4.772446 5.555363 5.096293 4.676360 3.432565 4.844539 5.269053 3.880045 2.158045 3.384607 1.083304 2.143324 5.390192 4.467682 5.673747 3.804102 4.320848 4.874683 5.682958 6.114521 6.437035 5.923298 4.458478 5.621040 4.766204 6.222600 2.445191 4.264553 5.889039 0.000000 10.429475 7.474050 6.867266 6.366044 4.945453 6.140804 2.130019 3.233276 2.155354 4.052306 4.055771 2.868047 5.059131 5.191112 3.432377 5.656294 4.111705 5.185849 6.352711 1.078763 3.160430 6.903250 6.587977 8.249852 7.730746 9.189150 8.945816 3.563925 2.533083 5.977968 4.891401 5.411194 2.849373 6.647712 4.636443 4.160640 0.000000 8.991759 6.565752 6.513072 4.819352 4.705989 6.956900 3.141428 2.103204 2.154271 4.980917 4.985738 4.485028 6.485718 5.259848 5.359640 5.775009 5.880178 6.045431 5.652608 3.146581 1.079429 6.995827 6.000843 8.318284 6.586343 8.753880 7.970874 4.819268 5.201625 7.029130 6.986284 6.779723 5.606645 6.294509 3.777077 6.451351 4.175072 0.000000 4.881234 4.803508 6.019969 4.855745 6.088674 2.696275 5.396314 5.196789 4.861743 5.753283 4.435003 6.157035 6.955487 3.844738 4.269535 2.936650 3.505863 2.701648 4.737871 5.198361 4.843200 2.156548 1.082852 3.405427 2.149249 3.882005 3.385916 7.118406 6.452306 7.062003 7.067174 7.866379 5.114590 3.011205 5.678542 3.950021 5.630259 4.951288 0.000000 4.890329 5.974549 7.479217 7.374835 8.699119 2.565746 8.692516 8.848754 8.692755 8.090363 6.553639 8.897154 8.655794 5.750675 6.133831 4.368697 4.885425 3.821554 6.552819 8.596506 8.826123 2.143692 3.398831 1.083319 3.877260 2.157636 3.389187 9.932180 8.899004 8.411501 8.450450 9.742304 6.981238 3.972631 8.712019 4.946607 8.670459 9.119622 4.291347 0.000000 2.871238 6.065072 7.718962 6.227371 8.022733 4.578749 7.491641 6.991005 6.602599 7.962542 6.729484 8.395064 9.210686 5.906291 6.726076 4.969361 5.945202 4.977403 6.373884 7.264918 6.421427 3.390286 2.150208 3.876762 1.082697 3.406762 2.153986 9.269279 8.802816 9.212973 9.431649 10.086157 7.582580 4.571248 7.496192 6.311798 7.798216 6.134808 2.476648 4.959953 0.000000 2.873571 7.048479 8.924308 8.360749 10.166230 4.515090 10.142765 10.023826 9.785276 9.803829 8.298184 10.587060 10.572881 7.310302 8.055392 5.946618 6.864014 5.678775 7.837284 9.995984 9.794798 3.392061 3.881876 2.151954 3.407103 1.082709 2.154517 11.588835 10.742380 10.303894 10.526591 11.628179 8.963610 5.272347 10.010418 6.990647 10.224714 9.825101 4.964706 2.492452 4.299796 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2808287 0.0952496 0.0871952 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= 1.09D-06 NBF= 692 NBsUse= 690 1.00D-06 EigRej= 3.91D-07 NBFU= 690 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= 707 707 707 707 707 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.82387321529 -1769.82387321535 -0.000000000053 -1769.82387321538 -0.000000000038 -1769.82387322 3 1.763767919395e+03 -9.497812439897e+03 3.295276764204e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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. 13028 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 5308416000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 360. 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= 760000000 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= 6.00D-14 1.00D-09 XBig12= 3.14D+02 6.48D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.00D-14 1.00D-09 XBig12= 5.46D+01 1.34D+00. 126 vectors produced by pass 2 Test12= 6.00D-14 1.00D-09 XBig12= 4.65D-01 4.43D-02. 126 vectors produced by pass 3 Test12= 6.00D-14 1.00D-09 XBig12= 1.90D-03 4.82D-03. 126 vectors produced by pass 4 Test12= 6.00D-14 1.00D-09 XBig12= 5.01D-06 2.07D-04. 123 vectors produced by pass 5 Test12= 6.00D-14 1.00D-09 XBig12= 1.01D-08 9.21D-06. 61 vectors produced by pass 6 Test12= 6.00D-14 1.00D-09 XBig12= 1.49D-11 2.56D-07. 4 vectors produced by pass 7 Test12= 6.00D-14 1.00D-09 XBig12= 1.71D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 818 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 335.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.427 7.478 282.026 -24.209 -2.410 316.598 432.267 5.745 322.915 -24.647 3.857 378.722 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT152895.800S Thu Sep 16 00:55:25 2021 -1.32291310e+00 8.07899608e-01 2.55020126e+00 4.06427080e+02 7.47757452e+00 2.82026289e+02 -2.42094360e+01 -2.40971933e+00 3.16598161e+02 -16.4477 -6.9817 -2.3267 -1.2655 0.0008 0.0015 0.0018 15.4564 21.4801 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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0.587 33 0.926 1.096 0.504 34 0.936 1.076 0.487 35 0.940 1.068 0.480 36 0.981 0.988 0.415 0.588957e+25 24.770084 57.035225 0.105376e+10 9.022743 20.775633 0.100000e+01 0.000000 0.000000 0.311008e+09 8.492772 19.555330 0.179709e+08 7.254569 16.704263 7 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1769.8238732 6.14E-10 1.409E-4 0.3083956 0.3306971 -1769.4931761 -1769.4922319 -1769.5693294 -6.7489316,-1.4914262,8.2403578,13.1397228,-8.6395223,-3.7471343 C01 [X(C18H15Cl1F3N3O2)] 0.6728655 1.2967334 -2.6023185 -0.693187 -0.1650434 0.4630029 -0.1699972 -0.1626664 0.1047332 0.5232872 0.1203929 -0.5411263 -0.5874472 -0.2751681 0.0237692 -0.2799593 -1.0269478 0.2329745 0.0154164 0.2626947 -0.5065577 -1.1239283 0.3007803 0.0667544 0.3825052 -0.5851997 0.0377087 0.0661079 0.0503042 -0.4941343 -0.4433523 0.0057284 -0.159229 0.002388 -0.5678019 -0.165875 -0.2250875 -0.1391159 -1.2243198 -0.8421648 -0.0484869 -0.1122763 -0.0603265 -0.8025366 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0.0290997 -0.0002924 0.0740997 0.1348222 0.0345885 0.0390615 0.0306735 0.1501136 0.0169151 0.030342 0.0188212 0.0346049 0.0771223 -0.0974403 0.0128581 -0.1235992 0.083648 -0.0115085 -0.0009185 -0.0285697 0.1162243 0.1394075 -0.017428 0.0467605 -0.0231862 0.1175221 -0.0785232 0.0433042 -0.0805844 0.0109078 0.1228257 -0.0177352 0.0358501 -0.009405 0.1248376 -0.0713143 0.039415 -0.076801 0.0231463 0.0612617 -0.0978145 -0.0026693 -0.0965644 0.0893468 -0.0256379 0.0160704 -0.0252842 0.1342527 389.6541719|36.0779495|293.6109825|-30.2110244|-10.929934|321.7863762 0.000089057 0.000032325 -0.000084316 -0.000170930 -0.000270323 0.000108248 0.000016051 -0.000176429 0.000022987 -0.000065312 0.000047780 0.000057907 -0.000136252 -0.000002737 -0.000293683 -0.000037016 0.000244893 0.000118119 0.000416254 -0.000121724 0.000110367 0.000264264 0.000124131 -0.000250687 0.000266457 0.000222342 -0.000158619 0.000133693 0.000266460 0.000347822 -0.000105023 0.000042841 -0.000050635 -0.000065482 0.000010901 0.000193913 0.000061614 -0.000013347 -0.000155701 -0.000222815 0.000234393 0.000100341 -0.000007099 -0.000224539 -0.000154324 0.000089075 -0.000095179 0.000090940 -0.000010711 -0.000045643 -0.000063789 -0.000163254 -0.000043302 -0.000011957 0.000305913 0.000080648 -0.000117818 -0.000567728 0.000131499 -0.000129460 -0.000361667 -0.000272568 0.000156714 0.000149546 -0.000124851 -0.000108498 -0.000059654 -0.000020258 0.000103732 -0.000010425 -0.000045237 -0.000034137 0.000172977 0.000091570 -0.000117687 0.000134782 0.000022777 -0.000086015 -0.000304352 -0.000083165 0.000246044 0.000024411 0.000017540 0.000040966 -0.000126273 -0.000078676 0.000060638 0.000013321 -0.000031060 0.000045386 -0.000028639 -0.000035234 0.000035400 0.000021796 -0.000013426 0.000022353 0.000188426 0.000026310 0.000098265 0.000017235 -0.000015064 -0.000012294 0.000035343 0.000076190 0.000002111 -0.000001514 -0.000004292 -0.000026095 0.000067468 0.000013607 -0.000015535 0.000005673 0.000039768 -0.000029250 -0.000007783 0.000006517 -0.000053517 -0.000012517 -0.000022498 0.000011032 -0.000014628 0.000030711 -0.000016503 0.000005714 -0.000023651 -0.000002767 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 16-Sep-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 CONF47 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 2668.9955594472 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 -0.0495881181 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.580854 0.000000 9.552341 2.153249 0.000000 8.349195 2.155250 2.190204 0.000000 10.417426 4.179557 2.668385 2.678743 0.000000 5.911364 4.809563 5.838480 5.666973 6.492831 0.000000 10.195920 6.041893 5.215148 4.580262 2.984050 6.177433 0.000000 9.755608 5.675177 5.044129 3.905446 2.837479 6.463915 1.361273 0.000000 9.418909 7.077830 6.821246 5.654441 4.876111 6.300415 2.190641 2.252715 0.000000 10.332048 4.502290 3.104797 3.488287 1.426543 5.744243 2.505430 2.991679 4.529588 0.000000 8.970769 3.711115 3.012343 3.229969 2.470507 4.205413 2.953927 3.384186 4.444640 1.544219 0.000000 10.955216 5.885624 4.623940 4.619608 2.400739 6.396520 1.459448 2.454586 3.616764 1.553834 2.564189 0.000000 11.403503 5.056299 3.277127 4.456564 2.369990 6.445404 3.815902 4.447007 5.915909 1.530299 2.521886 2.502365 0.000000 7.957554 2.382868 2.397422 2.409244 2.962877 3.696422 4.001832 4.026469 5.158700 2.635130 1.414106 3.839357 3.484364 0.000000 8.919191 4.747767 4.308332 4.506820 3.718924 3.639951 3.153724 3.940256 4.284723 2.519240 1.401597 2.909195 3.245220 2.395930 0.000000 6.789683 2.623036 3.490860 3.322416 4.338100 2.421268 4.876870 4.923547 5.580631 3.898866 2.441310 4.919479 4.688539 1.398534 2.752732 0.000000 7.917446 4.889070 5.009777 5.068781 4.893330 2.372102 4.218884 4.864785 4.798031 3.829418 2.453194 4.239407 4.516125 2.796827 1.388303 2.403382 0.000000 6.758394 3.997278 4.675786 4.569310 5.131000 1.382692 4.956141 5.272382 5.400768 4.363490 2.823352 5.075740 5.114096 2.421338 2.388529 1.388049 1.385727 0.000000 8.288138 1.362516 1.351285 1.357426 2.834178 4.877833 4.792382 4.484378 6.048554 3.181979 2.596342 4.562523 3.865069 1.518294 3.831369 2.460365 4.308081 3.761670 0.000000 9.992744 6.863937 6.307485 5.556823 4.279320 6.076774 1.342404 2.205421 1.327615 3.640557 3.705981 2.536439 4.875992 4.714461 3.424270 5.281411 4.181957 5.040367 5.724125 0.000000 9.270463 6.354712 6.084090 4.679854 4.106945 6.502296 2.100937 1.322737 1.358325 4.151723 4.216462 3.500794 5.633756 4.730537 4.487689 5.331145 5.130475 5.494033 5.314333 2.103346 0.000000 4.527462 4.932609 6.364187 5.820295 7.114235 1.386192 6.829932 6.873476 6.658179 6.584467 5.064080 7.246674 7.441031 4.307204 4.711412 2.950265 3.545352 2.395283 5.235301 6.697682 6.746573 0.000000 4.028062 4.961953 6.437911 5.424784 6.876282 2.435061 6.402770 6.229828 5.930538 6.527840 5.116006 7.061774 7.613856 4.356709 4.919060 3.198563 3.960487 2.920885 5.167000 6.223059 5.920804 1.393995 0.000000 4.026650 5.642571 7.259639 6.850026 8.319936 2.365039 8.205844 8.238838 8.035638 7.811804 6.279929 8.561856 8.551584 5.422983 5.938113 4.027015 4.723614 3.567883 6.194730 8.080741 8.116593 1.391998 2.423834 0.000000 2.732024 5.686063 7.387253 6.162301 7.913644 3.691956 7.494913 7.148441 6.810713 7.723201 6.369877 8.256892 8.858247 5.503004 6.275590 4.389403 5.352319 4.284566 6.076095 7.293979 6.711562 2.406568 1.392581 2.794079 0.000000 2.732913 6.297152 8.120573 7.455306 9.201591 3.647685 9.086925 8.957824 8.707474 8.839699 7.341878 9.574967 9.680614 6.386236 7.105204 5.030755 5.940853 4.752325 6.978361 8.933534 8.713648 2.408224 2.799175 1.392297 2.426851 0.000000 1.768051 6.300406 8.161099 7.133401 9.004111 4.143534 8.758914 8.461978 8.155484 8.783421 7.362674 9.423531 9.799895 6.402332 7.230977 5.161246 6.183776 5.020797 6.909114 8.573662 8.080604 2.759422 2.402516 2.399387 1.391064 1.391085 0.000000 11.869996 6.482941 4.992809 5.033426 2.517483 7.454328 2.084268 2.785327 4.179469 2.145367 3.477451 1.090781 2.746359 4.657744 3.969927 5.847067 5.318154 6.116048 5.124167 3.199670 3.915817 8.276018 8.042805 9.588392 9.192411 10.575073 10.381503 0.000000 11.301245 6.518196 5.288496 5.498742 3.357947 6.374500 2.063249 3.320516 3.916810 2.214305 2.916567 1.087544 2.719899 4.314728 2.774184 5.231060 4.058960 5.126370 5.252386 2.639972 4.149791 7.363067 7.315178 8.652801 8.583074 9.750816 9.703237 1.765924 0.000000 11.231046 4.439522 2.539114 4.169238 2.605059 6.409037 4.641542 5.077990 6.671082 2.156510 2.775943 3.456162 1.090683 3.317395 3.682892 4.502090 4.780896 5.124401 3.398783 5.729744 6.271181 7.354697 7.609449 8.358540 8.808336 9.468192 9.652256 3.703194 3.758358 0.000000 11.557896 5.622131 4.047257 5.265248 3.331913 6.231927 4.106868 4.984651 6.097571 2.172696 2.746075 2.789233 1.091806 3.842254 2.986230 4.830661 4.183363 4.979188 4.523311 4.939330 6.051655 7.365959 7.680621 8.443097 8.995868 9.658599 9.887161 3.199288 2.567021 1.773575 0.000000 12.361306 5.871822 3.925781 5.033897 2.617167 7.507239 4.087064 4.685861 6.271071 2.162140 3.473711 2.687694 1.093219 4.444523 4.189065 5.711648 5.515088 6.162951 4.644276 5.216737 5.937352 8.481085 8.580952 9.616275 9.799866 10.722671 10.788114 2.482043 2.946455 1.774805 1.779997 0.000000 9.835434 5.741160 5.038980 5.326289 4.037768 4.485586 2.983326 4.071015 4.210689 2.682716 2.151695 2.577085 3.212506 3.384635 1.081383 3.833496 2.115276 3.353800 4.730488 3.117544 4.621245 5.611635 5.811672 6.830109 7.168875 8.018511 8.147724 3.599456 2.064153 3.899011 2.731344 3.997351 0.000000 6.095554 2.220001 3.726753 3.421036 5.007423 2.649374 5.790698 5.660433 6.366042 4.786213 3.422453 5.886080 5.536312 2.157229 3.832816 1.080393 3.373971 2.131549 2.624886 6.208793 6.006401 2.738202 2.986866 3.574694 3.946283 4.415075 4.551889 6.762198 6.269333 5.201247 5.754593 6.538043 4.913249 0.000000 10.014511 4.350974 3.247805 2.523648 0.972543 6.477889 2.556281 2.033988 4.191001 1.959834 2.722647 2.481853 3.215436 3.124684 3.880990 4.388756 4.965283 5.156124 3.048763 3.812928 3.266808 6.964968 6.544310 8.222088 7.502574 9.009197 8.673736 2.635768 3.535791 3.537093 4.078422 3.450338 4.228752 5.024866 0.000000 8.168757 5.928421 6.063283 6.134530 5.835095 2.590429 4.772446 5.555363 5.096293 4.676360 3.432565 4.844539 5.269053 3.880045 2.158045 3.384607 1.083304 2.143324 5.390192 4.467682 5.673747 3.804102 4.320848 4.874683 5.682958 6.114521 6.437035 5.923298 4.458478 5.621040 4.766204 6.222600 2.445191 4.264553 5.889039 0.000000 10.429475 7.474050 6.867266 6.366044 4.945453 6.140804 2.130019 3.233276 2.155354 4.052306 4.055771 2.868047 5.059131 5.191112 3.432377 5.656294 4.111705 5.185849 6.352711 1.078763 3.160430 6.903250 6.587977 8.249852 7.730746 9.189150 8.945816 3.563925 2.533083 5.977968 4.891401 5.411194 2.849373 6.647712 4.636443 4.160640 0.000000 8.991759 6.565752 6.513072 4.819352 4.705989 6.956900 3.141428 2.103204 2.154271 4.980917 4.985738 4.485028 6.485718 5.259848 5.359640 5.775009 5.880178 6.045431 5.652608 3.146581 1.079429 6.995827 6.000843 8.318284 6.586343 8.753880 7.970874 4.819268 5.201625 7.029130 6.986284 6.779723 5.606645 6.294509 3.777077 6.451351 4.175072 0.000000 4.881234 4.803508 6.019969 4.855745 6.088674 2.696275 5.396314 5.196789 4.861743 5.753283 4.435003 6.157035 6.955487 3.844738 4.269535 2.936650 3.505863 2.701648 4.737871 5.198361 4.843200 2.156548 1.082852 3.405427 2.149249 3.882005 3.385916 7.118406 6.452306 7.062003 7.067174 7.866379 5.114590 3.011205 5.678542 3.950021 5.630259 4.951288 0.000000 4.890329 5.974549 7.479217 7.374835 8.699119 2.565746 8.692516 8.848754 8.692755 8.090363 6.553639 8.897154 8.655794 5.750675 6.133831 4.368697 4.885425 3.821554 6.552819 8.596506 8.826123 2.143692 3.398831 1.083319 3.877260 2.157636 3.389187 9.932180 8.899004 8.411501 8.450450 9.742304 6.981238 3.972631 8.712019 4.946607 8.670459 9.119622 4.291347 0.000000 2.871238 6.065072 7.718962 6.227371 8.022733 4.578749 7.491641 6.991005 6.602599 7.962542 6.729484 8.395064 9.210686 5.906291 6.726076 4.969361 5.945202 4.977403 6.373884 7.264918 6.421427 3.390286 2.150208 3.876762 1.082697 3.406762 2.153986 9.269279 8.802816 9.212973 9.431649 10.086157 7.582580 4.571248 7.496192 6.311798 7.798216 6.134808 2.476648 4.959953 0.000000 2.873571 7.048479 8.924308 8.360749 10.166230 4.515090 10.142765 10.023826 9.785276 9.803829 8.298184 10.587060 10.572881 7.310302 8.055392 5.946618 6.864014 5.678775 7.837284 9.995984 9.794798 3.392061 3.881876 2.151954 3.407103 1.082709 2.154517 11.588835 10.742380 10.303894 10.526591 11.628179 8.963610 5.272347 10.010418 6.990647 10.224714 9.825101 4.964706 2.492452 4.299796 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2808287 0.0952496 0.0871952 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= 1.09D-06 NBF= 692 NBsUse= 690 1.00D-06 EigRej= 3.91D-07 NBFU= 690 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= 707 707 707 707 707 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.82387321522 -1769.82387321532 -0.000000000104 -1769.82387322 2 1.763767919382e+03 -9.497812439352e+03 3.295276763673e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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. PT2355.100S Thu Sep 16 00:56:54 2021 GINC-DEPAZ23 PAULAPLA 16-Sep-2021 0 Wavefunction mefentrifluconazole CONF47 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8238732 RMSD=1.480e-10 Dipole=0.6728655,1.2967334,-2.6023185 Quadrupole=-6.7489316,-1.4914262,8.2403577,13.1397228,-8.6395224,-3.7471343 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.184823037 -1.8415977702 1.9159132383 0 1.2785461032 -2.7511877417 0.9463181714 0 3.2366395125 -2.0760723633 0.3576168834 0 2.1246951624 -1.0286782385 1.9271828737 0 3.8804942183 0.501718907 0.6040359175 0 -1.9221145496 -0.7433829842 -2.02964997 0 2.5246318655 3.0722556036 -0.0731145724 0 2.3643795179 2.8106879128 1.2531458096 0 0.8249221883 4.301438586 0.558553675 0 3.4430753942 0.8308688473 -0.7132909018 0 2.0171265488 0.3163285302 -1.0074523363 0 3.5384861218 2.3750115752 -0.857932124 0 4.4453950518 0.1911787352 -1.6766013424 0 1.3668598474 -0.7489489954 -0.3425959576 0 1.3081421844 0.9342337481 -2.0466870322 0 0.0491491236 -1.0875232268 -0.6664818163 0 0.0028325394 0.5980063879 -2.3791079009 0 -0.6342621824 -0.4011128471 -1.6607003751 0 2.012902837 -1.6272660676 0.714004591 0 1.5959931002 3.9583157942 -0.4662771695 0 1.3340678474 3.571157426 1.5844712848 0 -2.874095969 -0.9946592439 -1.0538837554 0 -2.9367046925 -0.2635293474 0.131337805 0 -3.8207416489 -1.9739871759 -1.3410023144 0 -3.9535555368 -0.5270983139 1.0455742947 0 -4.8438306721 -2.2332580948 -0.4329496375 0 -4.895078411 -1.5085162435 0.7533220636 0 4.5250773543 2.6709609747 -0.4989695571 0 3.4354854088 2.7077568848 -1.8881860361 0 4.4650180467 -0.8880790501 -1.5203760801 0 4.1676068836 0.3899382349 -2.7136015286 0 5.4460032566 0.5906908028 -1.4913946408 0 1.7815464516 1.7162127378 -2.6244295918 0 -0.4507551434 -1.8949504451 -0.1513053099 0 3.3793764358 1.0481616988 1.2334180076 0 -0.5211947197 1.1082343114 -3.1782390854 0 1.5187654249 4.3132887652 -1.4820325051 0 0.9442271369 3.5965091961 2.5907261046 0 -2.2026452232 0.5034703834 0.3444941798 0 -3.7512224493 -2.5265092778 -2.2702308374 0 -4.0112421929 0.0336724045 1.9699337461 0 -5.583287871 -2.9947514542 -0.6464690034 Gaussian 16 16-Sep-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 CONF47 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 2668.9955594472 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 -0.0495881181 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.580854 0.000000 9.552341 2.153249 0.000000 8.349195 2.155250 2.190204 0.000000 10.417426 4.179557 2.668385 2.678743 0.000000 5.911364 4.809563 5.838480 5.666973 6.492831 0.000000 10.195920 6.041893 5.215148 4.580262 2.984050 6.177433 0.000000 9.755608 5.675177 5.044129 3.905446 2.837479 6.463915 1.361273 0.000000 9.418909 7.077830 6.821246 5.654441 4.876111 6.300415 2.190641 2.252715 0.000000 10.332048 4.502290 3.104797 3.488287 1.426543 5.744243 2.505430 2.991679 4.529588 0.000000 8.970769 3.711115 3.012343 3.229969 2.470507 4.205413 2.953927 3.384186 4.444640 1.544219 0.000000 10.955216 5.885624 4.623940 4.619608 2.400739 6.396520 1.459448 2.454586 3.616764 1.553834 2.564189 0.000000 11.403503 5.056299 3.277127 4.456564 2.369990 6.445404 3.815902 4.447007 5.915909 1.530299 2.521886 2.502365 0.000000 7.957554 2.382868 2.397422 2.409244 2.962877 3.696422 4.001832 4.026469 5.158700 2.635130 1.414106 3.839357 3.484364 0.000000 8.919191 4.747767 4.308332 4.506820 3.718924 3.639951 3.153724 3.940256 4.284723 2.519240 1.401597 2.909195 3.245220 2.395930 0.000000 6.789683 2.623036 3.490860 3.322416 4.338100 2.421268 4.876870 4.923547 5.580631 3.898866 2.441310 4.919479 4.688539 1.398534 2.752732 0.000000 7.917446 4.889070 5.009777 5.068781 4.893330 2.372102 4.218884 4.864785 4.798031 3.829418 2.453194 4.239407 4.516125 2.796827 1.388303 2.403382 0.000000 6.758394 3.997278 4.675786 4.569310 5.131000 1.382692 4.956141 5.272382 5.400768 4.363490 2.823352 5.075740 5.114096 2.421338 2.388529 1.388049 1.385727 0.000000 8.288138 1.362516 1.351285 1.357426 2.834178 4.877833 4.792382 4.484378 6.048554 3.181979 2.596342 4.562523 3.865069 1.518294 3.831369 2.460365 4.308081 3.761670 0.000000 9.992744 6.863937 6.307485 5.556823 4.279320 6.076774 1.342404 2.205421 1.327615 3.640557 3.705981 2.536439 4.875992 4.714461 3.424270 5.281411 4.181957 5.040367 5.724125 0.000000 9.270463 6.354712 6.084090 4.679854 4.106945 6.502296 2.100937 1.322737 1.358325 4.151723 4.216462 3.500794 5.633756 4.730537 4.487689 5.331145 5.130475 5.494033 5.314333 2.103346 0.000000 4.527462 4.932609 6.364187 5.820295 7.114235 1.386192 6.829932 6.873476 6.658179 6.584467 5.064080 7.246674 7.441031 4.307204 4.711412 2.950265 3.545352 2.395283 5.235301 6.697682 6.746573 0.000000 4.028062 4.961953 6.437911 5.424784 6.876282 2.435061 6.402770 6.229828 5.930538 6.527840 5.116006 7.061774 7.613856 4.356709 4.919060 3.198563 3.960487 2.920885 5.167000 6.223059 5.920804 1.393995 0.000000 4.026650 5.642571 7.259639 6.850026 8.319936 2.365039 8.205844 8.238838 8.035638 7.811804 6.279929 8.561856 8.551584 5.422983 5.938113 4.027015 4.723614 3.567883 6.194730 8.080741 8.116593 1.391998 2.423834 0.000000 2.732024 5.686063 7.387253 6.162301 7.913644 3.691956 7.494913 7.148441 6.810713 7.723201 6.369877 8.256892 8.858247 5.503004 6.275590 4.389403 5.352319 4.284566 6.076095 7.293979 6.711562 2.406568 1.392581 2.794079 0.000000 2.732913 6.297152 8.120573 7.455306 9.201591 3.647685 9.086925 8.957824 8.707474 8.839699 7.341878 9.574967 9.680614 6.386236 7.105204 5.030755 5.940853 4.752325 6.978361 8.933534 8.713648 2.408224 2.799175 1.392297 2.426851 0.000000 1.768051 6.300406 8.161099 7.133401 9.004111 4.143534 8.758914 8.461978 8.155484 8.783421 7.362674 9.423531 9.799895 6.402332 7.230977 5.161246 6.183776 5.020797 6.909114 8.573662 8.080604 2.759422 2.402516 2.399387 1.391064 1.391085 0.000000 11.869996 6.482941 4.992809 5.033426 2.517483 7.454328 2.084268 2.785327 4.179469 2.145367 3.477451 1.090781 2.746359 4.657744 3.969927 5.847067 5.318154 6.116048 5.124167 3.199670 3.915817 8.276018 8.042805 9.588392 9.192411 10.575073 10.381503 0.000000 11.301245 6.518196 5.288496 5.498742 3.357947 6.374500 2.063249 3.320516 3.916810 2.214305 2.916567 1.087544 2.719899 4.314728 2.774184 5.231060 4.058960 5.126370 5.252386 2.639972 4.149791 7.363067 7.315178 8.652801 8.583074 9.750816 9.703237 1.765924 0.000000 11.231046 4.439522 2.539114 4.169238 2.605059 6.409037 4.641542 5.077990 6.671082 2.156510 2.775943 3.456162 1.090683 3.317395 3.682892 4.502090 4.780896 5.124401 3.398783 5.729744 6.271181 7.354697 7.609449 8.358540 8.808336 9.468192 9.652256 3.703194 3.758358 0.000000 11.557896 5.622131 4.047257 5.265248 3.331913 6.231927 4.106868 4.984651 6.097571 2.172696 2.746075 2.789233 1.091806 3.842254 2.986230 4.830661 4.183363 4.979188 4.523311 4.939330 6.051655 7.365959 7.680621 8.443097 8.995868 9.658599 9.887161 3.199288 2.567021 1.773575 0.000000 12.361306 5.871822 3.925781 5.033897 2.617167 7.507239 4.087064 4.685861 6.271071 2.162140 3.473711 2.687694 1.093219 4.444523 4.189065 5.711648 5.515088 6.162951 4.644276 5.216737 5.937352 8.481085 8.580952 9.616275 9.799866 10.722671 10.788114 2.482043 2.946455 1.774805 1.779997 0.000000 9.835434 5.741160 5.038980 5.326289 4.037768 4.485586 2.983326 4.071015 4.210689 2.682716 2.151695 2.577085 3.212506 3.384635 1.081383 3.833496 2.115276 3.353800 4.730488 3.117544 4.621245 5.611635 5.811672 6.830109 7.168875 8.018511 8.147724 3.599456 2.064153 3.899011 2.731344 3.997351 0.000000 6.095554 2.220001 3.726753 3.421036 5.007423 2.649374 5.790698 5.660433 6.366042 4.786213 3.422453 5.886080 5.536312 2.157229 3.832816 1.080393 3.373971 2.131549 2.624886 6.208793 6.006401 2.738202 2.986866 3.574694 3.946283 4.415075 4.551889 6.762198 6.269333 5.201247 5.754593 6.538043 4.913249 0.000000 10.014511 4.350974 3.247805 2.523648 0.972543 6.477889 2.556281 2.033988 4.191001 1.959834 2.722647 2.481853 3.215436 3.124684 3.880990 4.388756 4.965283 5.156124 3.048763 3.812928 3.266808 6.964968 6.544310 8.222088 7.502574 9.009197 8.673736 2.635768 3.535791 3.537093 4.078422 3.450338 4.228752 5.024866 0.000000 8.168757 5.928421 6.063283 6.134530 5.835095 2.590429 4.772446 5.555363 5.096293 4.676360 3.432565 4.844539 5.269053 3.880045 2.158045 3.384607 1.083304 2.143324 5.390192 4.467682 5.673747 3.804102 4.320848 4.874683 5.682958 6.114521 6.437035 5.923298 4.458478 5.621040 4.766204 6.222600 2.445191 4.264553 5.889039 0.000000 10.429475 7.474050 6.867266 6.366044 4.945453 6.140804 2.130019 3.233276 2.155354 4.052306 4.055771 2.868047 5.059131 5.191112 3.432377 5.656294 4.111705 5.185849 6.352711 1.078763 3.160430 6.903250 6.587977 8.249852 7.730746 9.189150 8.945816 3.563925 2.533083 5.977968 4.891401 5.411194 2.849373 6.647712 4.636443 4.160640 0.000000 8.991759 6.565752 6.513072 4.819352 4.705989 6.956900 3.141428 2.103204 2.154271 4.980917 4.985738 4.485028 6.485718 5.259848 5.359640 5.775009 5.880178 6.045431 5.652608 3.146581 1.079429 6.995827 6.000843 8.318284 6.586343 8.753880 7.970874 4.819268 5.201625 7.029130 6.986284 6.779723 5.606645 6.294509 3.777077 6.451351 4.175072 0.000000 4.881234 4.803508 6.019969 4.855745 6.088674 2.696275 5.396314 5.196789 4.861743 5.753283 4.435003 6.157035 6.955487 3.844738 4.269535 2.936650 3.505863 2.701648 4.737871 5.198361 4.843200 2.156548 1.082852 3.405427 2.149249 3.882005 3.385916 7.118406 6.452306 7.062003 7.067174 7.866379 5.114590 3.011205 5.678542 3.950021 5.630259 4.951288 0.000000 4.890329 5.974549 7.479217 7.374835 8.699119 2.565746 8.692516 8.848754 8.692755 8.090363 6.553639 8.897154 8.655794 5.750675 6.133831 4.368697 4.885425 3.821554 6.552819 8.596506 8.826123 2.143692 3.398831 1.083319 3.877260 2.157636 3.389187 9.932180 8.899004 8.411501 8.450450 9.742304 6.981238 3.972631 8.712019 4.946607 8.670459 9.119622 4.291347 0.000000 2.871238 6.065072 7.718962 6.227371 8.022733 4.578749 7.491641 6.991005 6.602599 7.962542 6.729484 8.395064 9.210686 5.906291 6.726076 4.969361 5.945202 4.977403 6.373884 7.264918 6.421427 3.390286 2.150208 3.876762 1.082697 3.406762 2.153986 9.269279 8.802816 9.212973 9.431649 10.086157 7.582580 4.571248 7.496192 6.311798 7.798216 6.134808 2.476648 4.959953 0.000000 2.873571 7.048479 8.924308 8.360749 10.166230 4.515090 10.142765 10.023826 9.785276 9.803829 8.298184 10.587060 10.572881 7.310302 8.055392 5.946618 6.864014 5.678775 7.837284 9.995984 9.794798 3.392061 3.881876 2.151954 3.407103 1.082709 2.154517 11.588835 10.742380 10.303894 10.526591 11.628179 8.963610 5.272347 10.010418 6.990647 10.224714 9.825101 4.964706 2.492452 4.299796 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2808287 0.0952496 0.0871952 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= 1.09D-06 NBF= 692 NBsUse= 690 1.00D-06 EigRej= 3.91D-07 NBFU= 690 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= 707 707 707 707 707 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.82387321522 -1769.82387322 1 1.763767919387e+03 -9.497812439335e+03 3.295276763650e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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 4.4489 278.69 0.1055 0.000 102 103 0.67544 102 104 -0.12327 -1769.66037931 2 Singlet-A 4.7532 260.84 0.2449 0.000 102 103 0.13632 102 104 0.67282 3 Singlet-A 4.9312 251.43 0.0688 0.000 99 104 0.13390 100 106 -0.14151 101 103 -0.12440 102 104 -0.11528 102 105 0.62886 4 Singlet-A 5.1935 238.73 0.0300 0.000 98 104 0.13254 100 104 -0.13179 101 103 0.61139 102 105 0.18816 5 Singlet-A 5.3305 232.59 0.0548 0.000 101 104 -0.28197 102 106 0.62345 6 Singlet-A 5.4519 227.42 0.0009 0.000 101 107 -0.12527 102 106 0.11118 102 107 0.68011 7 Singlet-A 5.5854 221.98 0.0060 0.000 97 103 0.12875 98 103 0.18259 99 103 0.44027 100 103 0.35114 100 104 0.11055 101 103 0.15084 101 104 0.23020 101 105 -0.11532 8 Singlet-A 5.5941 221.63 0.0081 0.000 99 103 0.18409 100 103 -0.26407 100 104 -0.17871 100 105 0.10844 101 104 0.34540 101 105 0.38231 102 105 -0.11231 102 108 -0.14184 9 Singlet-A 5.6403 219.82 0.0016 0.000 100 103 -0.10340 101 105 0.10852 101 109 0.11778 102 108 0.55228 102 109 0.35215 10 Singlet-A 5.7000 217.52 0.1514 0.000 98 103 0.14796 99 103 -0.26890 100 103 0.46457 100 104 -0.22199 100 105 0.13174 101 103 -0.12167 101 105 0.28080 PT61621.300S Thu Sep 16 01:33:52 2021 GINC-DEPAZ23 PAULAPLA 16-Sep-2021 0 Electronic spectrum mefentrifluconazole CONF47 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8238732 RMSD=5.004e-09 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.184823037 -1.8415977702 1.9159132383 0 1.2785461032 -2.7511877417 0.9463181714 0 3.2366395125 -2.0760723633 0.3576168834 0 2.1246951624 -1.0286782385 1.9271828737 0 3.8804942183 0.501718907 0.6040359175 0 -1.9221145496 -0.7433829842 -2.02964997 0 2.5246318655 3.0722556036 -0.0731145724 0 2.3643795179 2.8106879128 1.2531458096 0 0.8249221883 4.301438586 0.558553675 0 3.4430753942 0.8308688473 -0.7132909018 0 2.0171265488 0.3163285302 -1.0074523363 0 3.5384861218 2.3750115752 -0.857932124 0 4.4453950518 0.1911787352 -1.6766013424 0 1.3668598474 -0.7489489954 -0.3425959576 0 1.3081421844 0.9342337481 -2.0466870322 0 0.0491491236 -1.0875232268 -0.6664818163 0 0.0028325394 0.5980063879 -2.3791079009 0 -0.6342621824 -0.4011128471 -1.6607003751 0 2.012902837 -1.6272660676 0.714004591 0 1.5959931002 3.9583157942 -0.4662771695 0 1.3340678474 3.571157426 1.5844712848 0 -2.874095969 -0.9946592439 -1.0538837554 0 -2.9367046925 -0.2635293474 0.131337805 0 -3.8207416489 -1.9739871759 -1.3410023144 0 -3.9535555368 -0.5270983139 1.0455742947 0 -4.8438306721 -2.2332580948 -0.4329496375 0 -4.895078411 -1.5085162435 0.7533220636 0 4.5250773543 2.6709609747 -0.4989695571 0 3.4354854088 2.7077568848 -1.8881860361 0 4.4650180467 -0.8880790501 -1.5203760801 0 4.1676068836 0.3899382349 -2.7136015286 0 5.4460032566 0.5906908028 -1.4913946408 0 1.7815464516 1.7162127378 -2.6244295918 0 -0.4507551434 -1.8949504451 -0.1513053099 0 3.3793764358 1.0481616988 1.2334180076 0 -0.5211947197 1.1082343114 -3.1782390854 0 1.5187654249 4.3132887652 -1.4820325051 0 0.9442271369 3.5965091961 2.5907261046 0 -2.2026452232 0.5034703834 0.3444941798 0 -3.7512224493 -2.5265092778 -2.2702308374 0 -4.0112421929 0.0336724045 1.9699337461 0 -5.583287871 -2.9947514542 -0.6464690034 Gaussian 16 16-Sep-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 CONF47 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 2668.9955594472 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 -0.0495881181 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.580854 0.000000 9.552341 2.153249 0.000000 8.349195 2.155250 2.190204 0.000000 10.417426 4.179557 2.668385 2.678743 0.000000 5.911364 4.809563 5.838480 5.666973 6.492831 0.000000 10.195920 6.041893 5.215148 4.580262 2.984050 6.177433 0.000000 9.755608 5.675177 5.044129 3.905446 2.837479 6.463915 1.361273 0.000000 9.418909 7.077830 6.821246 5.654441 4.876111 6.300415 2.190641 2.252715 0.000000 10.332048 4.502290 3.104797 3.488287 1.426543 5.744243 2.505430 2.991679 4.529588 0.000000 8.970769 3.711115 3.012343 3.229969 2.470507 4.205413 2.953927 3.384186 4.444640 1.544219 0.000000 10.955216 5.885624 4.623940 4.619608 2.400739 6.396520 1.459448 2.454586 3.616764 1.553834 2.564189 0.000000 11.403503 5.056299 3.277127 4.456564 2.369990 6.445404 3.815902 4.447007 5.915909 1.530299 2.521886 2.502365 0.000000 7.957554 2.382868 2.397422 2.409244 2.962877 3.696422 4.001832 4.026469 5.158700 2.635130 1.414106 3.839357 3.484364 0.000000 8.919191 4.747767 4.308332 4.506820 3.718924 3.639951 3.153724 3.940256 4.284723 2.519240 1.401597 2.909195 3.245220 2.395930 0.000000 6.789683 2.623036 3.490860 3.322416 4.338100 2.421268 4.876870 4.923547 5.580631 3.898866 2.441310 4.919479 4.688539 1.398534 2.752732 0.000000 7.917446 4.889070 5.009777 5.068781 4.893330 2.372102 4.218884 4.864785 4.798031 3.829418 2.453194 4.239407 4.516125 2.796827 1.388303 2.403382 0.000000 6.758394 3.997278 4.675786 4.569310 5.131000 1.382692 4.956141 5.272382 5.400768 4.363490 2.823352 5.075740 5.114096 2.421338 2.388529 1.388049 1.385727 0.000000 8.288138 1.362516 1.351285 1.357426 2.834178 4.877833 4.792382 4.484378 6.048554 3.181979 2.596342 4.562523 3.865069 1.518294 3.831369 2.460365 4.308081 3.761670 0.000000 9.992744 6.863937 6.307485 5.556823 4.279320 6.076774 1.342404 2.205421 1.327615 3.640557 3.705981 2.536439 4.875992 4.714461 3.424270 5.281411 4.181957 5.040367 5.724125 0.000000 9.270463 6.354712 6.084090 4.679854 4.106945 6.502296 2.100937 1.322737 1.358325 4.151723 4.216462 3.500794 5.633756 4.730537 4.487689 5.331145 5.130475 5.494033 5.314333 2.103346 0.000000 4.527462 4.932609 6.364187 5.820295 7.114235 1.386192 6.829932 6.873476 6.658179 6.584467 5.064080 7.246674 7.441031 4.307204 4.711412 2.950265 3.545352 2.395283 5.235301 6.697682 6.746573 0.000000 4.028062 4.961953 6.437911 5.424784 6.876282 2.435061 6.402770 6.229828 5.930538 6.527840 5.116006 7.061774 7.613856 4.356709 4.919060 3.198563 3.960487 2.920885 5.167000 6.223059 5.920804 1.393995 0.000000 4.026650 5.642571 7.259639 6.850026 8.319936 2.365039 8.205844 8.238838 8.035638 7.811804 6.279929 8.561856 8.551584 5.422983 5.938113 4.027015 4.723614 3.567883 6.194730 8.080741 8.116593 1.391998 2.423834 0.000000 2.732024 5.686063 7.387253 6.162301 7.913644 3.691956 7.494913 7.148441 6.810713 7.723201 6.369877 8.256892 8.858247 5.503004 6.275590 4.389403 5.352319 4.284566 6.076095 7.293979 6.711562 2.406568 1.392581 2.794079 0.000000 2.732913 6.297152 8.120573 7.455306 9.201591 3.647685 9.086925 8.957824 8.707474 8.839699 7.341878 9.574967 9.680614 6.386236 7.105204 5.030755 5.940853 4.752325 6.978361 8.933534 8.713648 2.408224 2.799175 1.392297 2.426851 0.000000 1.768051 6.300406 8.161099 7.133401 9.004111 4.143534 8.758914 8.461978 8.155484 8.783421 7.362674 9.423531 9.799895 6.402332 7.230977 5.161246 6.183776 5.020797 6.909114 8.573662 8.080604 2.759422 2.402516 2.399387 1.391064 1.391085 0.000000 11.869996 6.482941 4.992809 5.033426 2.517483 7.454328 2.084268 2.785327 4.179469 2.145367 3.477451 1.090781 2.746359 4.657744 3.969927 5.847067 5.318154 6.116048 5.124167 3.199670 3.915817 8.276018 8.042805 9.588392 9.192411 10.575073 10.381503 0.000000 11.301245 6.518196 5.288496 5.498742 3.357947 6.374500 2.063249 3.320516 3.916810 2.214305 2.916567 1.087544 2.719899 4.314728 2.774184 5.231060 4.058960 5.126370 5.252386 2.639972 4.149791 7.363067 7.315178 8.652801 8.583074 9.750816 9.703237 1.765924 0.000000 11.231046 4.439522 2.539114 4.169238 2.605059 6.409037 4.641542 5.077990 6.671082 2.156510 2.775943 3.456162 1.090683 3.317395 3.682892 4.502090 4.780896 5.124401 3.398783 5.729744 6.271181 7.354697 7.609449 8.358540 8.808336 9.468192 9.652256 3.703194 3.758358 0.000000 11.557896 5.622131 4.047257 5.265248 3.331913 6.231927 4.106868 4.984651 6.097571 2.172696 2.746075 2.789233 1.091806 3.842254 2.986230 4.830661 4.183363 4.979188 4.523311 4.939330 6.051655 7.365959 7.680621 8.443097 8.995868 9.658599 9.887161 3.199288 2.567021 1.773575 0.000000 12.361306 5.871822 3.925781 5.033897 2.617167 7.507239 4.087064 4.685861 6.271071 2.162140 3.473711 2.687694 1.093219 4.444523 4.189065 5.711648 5.515088 6.162951 4.644276 5.216737 5.937352 8.481085 8.580952 9.616275 9.799866 10.722671 10.788114 2.482043 2.946455 1.774805 1.779997 0.000000 9.835434 5.741160 5.038980 5.326289 4.037768 4.485586 2.983326 4.071015 4.210689 2.682716 2.151695 2.577085 3.212506 3.384635 1.081383 3.833496 2.115276 3.353800 4.730488 3.117544 4.621245 5.611635 5.811672 6.830109 7.168875 8.018511 8.147724 3.599456 2.064153 3.899011 2.731344 3.997351 0.000000 6.095554 2.220001 3.726753 3.421036 5.007423 2.649374 5.790698 5.660433 6.366042 4.786213 3.422453 5.886080 5.536312 2.157229 3.832816 1.080393 3.373971 2.131549 2.624886 6.208793 6.006401 2.738202 2.986866 3.574694 3.946283 4.415075 4.551889 6.762198 6.269333 5.201247 5.754593 6.538043 4.913249 0.000000 10.014511 4.350974 3.247805 2.523648 0.972543 6.477889 2.556281 2.033988 4.191001 1.959834 2.722647 2.481853 3.215436 3.124684 3.880990 4.388756 4.965283 5.156124 3.048763 3.812928 3.266808 6.964968 6.544310 8.222088 7.502574 9.009197 8.673736 2.635768 3.535791 3.537093 4.078422 3.450338 4.228752 5.024866 0.000000 8.168757 5.928421 6.063283 6.134530 5.835095 2.590429 4.772446 5.555363 5.096293 4.676360 3.432565 4.844539 5.269053 3.880045 2.158045 3.384607 1.083304 2.143324 5.390192 4.467682 5.673747 3.804102 4.320848 4.874683 5.682958 6.114521 6.437035 5.923298 4.458478 5.621040 4.766204 6.222600 2.445191 4.264553 5.889039 0.000000 10.429475 7.474050 6.867266 6.366044 4.945453 6.140804 2.130019 3.233276 2.155354 4.052306 4.055771 2.868047 5.059131 5.191112 3.432377 5.656294 4.111705 5.185849 6.352711 1.078763 3.160430 6.903250 6.587977 8.249852 7.730746 9.189150 8.945816 3.563925 2.533083 5.977968 4.891401 5.411194 2.849373 6.647712 4.636443 4.160640 0.000000 8.991759 6.565752 6.513072 4.819352 4.705989 6.956900 3.141428 2.103204 2.154271 4.980917 4.985738 4.485028 6.485718 5.259848 5.359640 5.775009 5.880178 6.045431 5.652608 3.146581 1.079429 6.995827 6.000843 8.318284 6.586343 8.753880 7.970874 4.819268 5.201625 7.029130 6.986284 6.779723 5.606645 6.294509 3.777077 6.451351 4.175072 0.000000 4.881234 4.803508 6.019969 4.855745 6.088674 2.696275 5.396314 5.196789 4.861743 5.753283 4.435003 6.157035 6.955487 3.844738 4.269535 2.936650 3.505863 2.701648 4.737871 5.198361 4.843200 2.156548 1.082852 3.405427 2.149249 3.882005 3.385916 7.118406 6.452306 7.062003 7.067174 7.866379 5.114590 3.011205 5.678542 3.950021 5.630259 4.951288 0.000000 4.890329 5.974549 7.479217 7.374835 8.699119 2.565746 8.692516 8.848754 8.692755 8.090363 6.553639 8.897154 8.655794 5.750675 6.133831 4.368697 4.885425 3.821554 6.552819 8.596506 8.826123 2.143692 3.398831 1.083319 3.877260 2.157636 3.389187 9.932180 8.899004 8.411501 8.450450 9.742304 6.981238 3.972631 8.712019 4.946607 8.670459 9.119622 4.291347 0.000000 2.871238 6.065072 7.718962 6.227371 8.022733 4.578749 7.491641 6.991005 6.602599 7.962542 6.729484 8.395064 9.210686 5.906291 6.726076 4.969361 5.945202 4.977403 6.373884 7.264918 6.421427 3.390286 2.150208 3.876762 1.082697 3.406762 2.153986 9.269279 8.802816 9.212973 9.431649 10.086157 7.582580 4.571248 7.496192 6.311798 7.798216 6.134808 2.476648 4.959953 0.000000 2.873571 7.048479 8.924308 8.360749 10.166230 4.515090 10.142765 10.023826 9.785276 9.803829 8.298184 10.587060 10.572881 7.310302 8.055392 5.946618 6.864014 5.678775 7.837284 9.995984 9.794798 3.392061 3.881876 2.151954 3.407103 1.082709 2.154517 11.588835 10.742380 10.303894 10.526591 11.628179 8.963610 5.272347 10.010418 6.990647 10.224714 9.825101 4.964706 2.492452 4.299796 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2808287 0.0952496 0.0871952 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= 1.01D-06 NBF= 1196 NBsUse= 1191 1.00D-06 EigRej= 8.77D-07 NBFU= 1191 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1325 1325 1325 1325 1325 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.82844275947 -1769.91603114466 -0.087588385189 -1769.91594628833 0.000084856322 -1769.91669217219 -0.000745883858 -1769.91674544356 -0.000053271362 -1769.91675095590 -0.000005512346 -1769.91675221137 -0.000001255469 -1769.91675224915 -0.000000037776 -1769.91675226074 -0.000000011599 -1769.91675226139 -0.000000000646 -1769.91675226087 0.000000000520 -1769.91675226119 -0.000000000325 -1769.91675226100 0.000000000196 -1769.91675226 13 1.763304904433e+03 -9.498015303736e+03 3.295849763960e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5304674829 LenY= 5302829307 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. PT61943.400S Thu Sep 16 02:13:52 2021 GINC-DEPAZ23 PAULAPLA 16-Sep-2021 0 Single Point mefentrifluconazole CONF47 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.9167523 RMSD=2.640e-09 Dipole=0.7115859,1.256546,-2.5718401 Quadrupole=-6.7255292,-1.474052,8.1995812,12.6115407,-8.022848,-3.5574725 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.184823037 -1.8415977702 1.9159132383 0 1.2785461032 -2.7511877417 0.9463181714 0 3.2366395125 -2.0760723633 0.3576168834 0 2.1246951624 -1.0286782385 1.9271828737 0 3.8804942183 0.501718907 0.6040359175 0 -1.9221145496 -0.7433829842 -2.02964997 0 2.5246318655 3.0722556036 -0.0731145724 0 2.3643795179 2.8106879128 1.2531458096 0 0.8249221883 4.301438586 0.558553675 0 3.4430753942 0.8308688473 -0.7132909018 0 2.0171265488 0.3163285302 -1.0074523363 0 3.5384861218 2.3750115752 -0.857932124 0 4.4453950518 0.1911787352 -1.6766013424 0 1.3668598474 -0.7489489954 -0.3425959576 0 1.3081421844 0.9342337481 -2.0466870322 0 0.0491491236 -1.0875232268 -0.6664818163 0 0.0028325394 0.5980063879 -2.3791079009 0 -0.6342621824 -0.4011128471 -1.6607003751 0 2.012902837 -1.6272660676 0.714004591 0 1.5959931002 3.9583157942 -0.4662771695 0 1.3340678474 3.571157426 1.5844712848 0 -2.874095969 -0.9946592439 -1.0538837554 0 -2.9367046925 -0.2635293474 0.131337805 0 -3.8207416489 -1.9739871759 -1.3410023144 0 -3.9535555368 -0.5270983139 1.0455742947 0 -4.8438306721 -2.2332580948 -0.4329496375 0 -4.895078411 -1.5085162435 0.7533220636 0 4.5250773543 2.6709609747 -0.4989695571 0 3.4354854088 2.7077568848 -1.8881860361 0 4.4650180467 -0.8880790501 -1.5203760801 0 4.1676068836 0.3899382349 -2.7136015286 0 5.4460032566 0.5906908028 -1.4913946408 0 1.7815464516 1.7162127378 -2.6244295918 0 -0.4507551434 -1.8949504451 -0.1513053099 0 3.3793764358 1.0481616988 1.2334180076 0 -0.5211947197 1.1082343114 -3.1782390854 0 1.5187654249 4.3132887652 -1.4820325051 0 0.9442271369 3.5965091961 2.5907261046 0 -2.2026452232 0.5034703834 0.3444941798 0 -3.7512224493 -2.5265092778 -2.2702308374 0 -4.0112421929 0.0336724045 1.9699337461 0 -5.583287871 -2.9947514542 -0.6464690034