Gaussian 16 GINC-BELVIS23 PAULAPLA Optimization triflumizole_E CONF63 octanol EM64L-G16RevC.01 12-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2950951/Gau-22679.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950951/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF63/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triflumizole_E CONF63 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 35 19 19 19 16 14 14 14 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 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 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 2 2 2 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 (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 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7298 1.3356 1.3373 1.3415 1.3935 1.4172 1.3961 1.3815 1.3714 1.2629 1.3869 1.2951 1.3746 1.5177 1.0967 1.0936 1.5134 1.0981 1.0984 1.4009 1.3935 1.5209 1.0933 1.0931 1.3873 1.498 1.3828 1.0823 1.3843 1.0808 1.3537 1.0756 1.0917 1.0901 1.0915 1.0764 1.3842 1.0814 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.5397 125.0087 128.2736 106.5107 123.2879 105.9103 116.6655 117.0804 126.251 113.646 111.6121 107.3619 108.158 108.957 106.8658 108.7143 110.9239 110.0323 109.3961 110.5085 107.2633 120.4768 120.6949 118.6021 111.4817 109.1957 109.4764 109.7371 109.8519 106.9895 120.4513 119.4264 120.1192 121.1274 119.4658 119.3953 119.6336 120.863 119.5033 105.4266 122.2083 132.3584 111.6095 110.9377 111.65 107.3589 107.641 107.4266 111.5524 123.1505 125.2902 106.8063 106.6442 112.1992 106.8555 112.2022 111.7621 119.3594 119.807 120.8335 119.4158 119.7669 120.8167 110.5943 121.718 127.6877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 -68.7461 53.896 170.693 -179.5985 60.076 -58.4513 -11.8784 167.527 162.1727 -18.4219 175.6768 -5.1587 0.545 179.7096 -175.0415 4.0449 -0.1211 178.9653 -177.4419 3.2146 -116.7835 68.7564 -0.351 -179.414 0.7159 -179.3289 -39.1963 -163.7204 80.4623 140.1447 15.6206 -100.1966 -179.8744 -58.4553 58.372 -58.6078 62.8112 179.6385 59.2712 -179.3098 -62.4825 -175.7723 4.8613 -1.1978 179.4358 175.3071 -3.4515 0.7448 -178.0137 59.1058 178.7862 -61.4207 -61.998 57.6824 177.4755 -179.3583 -59.6779 60.1152 0.9328 -179.2112 -179.7052 0.1508 178.7985 -60.9469 59.0626 -0.5701 119.6845 -120.306 -0.0261 -179.9172 178.7333 -1.1578 179.5293 -0.1946 -0.3287 179.9475 -0.7818 179.2664 -179.8251 0.2231 -179.9812 -0.2582 -0.0913 179.6316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 627 A 604 A 965 627 2150.8007359685 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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= 604 RedAO= T EigKep= 1.53D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.74D-07 NBFU= 602 Berny optimization. local minimum Step number 27 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00448 0.00476 0.00581 0.00775 0.01004 0.01447 0.01629 0.01740 0.01934 0.02126 0.02201 0.02249 0.02267 0.02272 0.02288 0.02296 0.02320 0.02430 0.02502 0.02531 0.02578 0.03779 0.04059 0.04659 0.04990 0.05486 0.05554 0.05600 0.05650 0.06048 0.07174 0.07482 0.08257 0.10771 0.10960 0.11598 0.11982 0.12137 0.13818 0.14551 0.15574 0.15874 0.15986 0.15998 0.16007 0.16010 0.16032 0.16060 0.16201 0.20751 0.21900 0.21963 0.22455 0.22705 0.23129 0.23954 0.24391 0.24491 0.24803 0.24959 0.24985 0.25109 0.25347 0.25817 0.28146 0.29099 0.29502 0.30470 0.31265 0.32193 0.33353 0.33868 0.33947 0.34314 0.34424 0.34456 0.34483 0.34630 0.34724 0.34876 0.35714 0.35800 0.35818 0.36179 0.36247 0.36591 0.37144 0.39896 0.41520 0.43007 0.43525 0.44683 0.46144 0.46409 0.46868 0.47241 0.48083 0.48904 0.49280 0.50442 0.52903 0.54073 0.55061 0.56969 0.57936 0.66566 0.85814 -1.55862193e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.33029 2.55693 2.56578 2.56837 2.67386 2.71942 2.66312 2.63419 2.61285 2.40288 2.64082 2.46979 2.62706 2.88226 2.06682 2.06565 2.86707 2.07328 2.07610 2.66328 2.64765 2.89187 2.06961 2.06973 2.63295 2.84246 2.62551 2.04746 2.62403 2.04309 2.57003 2.03272 2.06895 2.06620 2.06918 2.03438 2.62727 2.04628 2.03924 1.98532 2.19511 2.22919 1.85827 2.15854 1.84615 2.04003 2.02619 2.21639 1.97376 1.93552 1.86572 1.89377 1.90534 1.88772 1.89252 1.91651 1.90579 1.92604 1.93890 1.88407 2.09303 2.12094 2.06526 1.94801 1.89616 1.90062 1.92249 1.92400 1.87064 2.10799 2.09047 2.08471 2.11511 2.07630 2.09173 2.08184 2.10114 2.10020 1.84282 2.12244 2.31789 1.94166 1.93504 1.94252 1.88047 1.88110 1.88036 1.94698 2.13608 2.20012 1.85525 1.85526 1.96447 1.85513 1.96254 1.96272 2.08087 2.09774 2.10457 2.08060 2.08759 2.11499 1.93055 2.12057 2.23206 -1.16637 0.96547 3.01948 -3.08977 1.08774 -0.97486 -0.15925 2.94834 2.93947 -0.23612 3.10932 -0.03962 0.00309 3.13733 -3.10446 0.04036 0.00087 -3.13750 -3.12120 0.05862 -2.10643 1.13216 -0.00436 3.13387 0.00643 -3.13149 -0.84353 -2.99857 1.23102 2.26010 0.10506 -1.94854 -3.13041 -1.00724 1.02469 -1.03066 1.09251 3.12444 1.05841 -3.10160 -1.06967 -3.07620 0.07094 -0.02854 3.11860 3.06637 -0.06526 0.02028 -3.11135 1.04962 -3.14126 -1.04852 -1.05825 1.03405 3.12680 -3.11902 -1.02672 1.06602 0.01826 -3.12530 -3.12887 0.01076 3.07963 -1.10873 0.98468 -0.05648 2.03834 -2.15144 -0.00184 3.13828 3.12970 -0.01337 3.13818 0.00090 -0.00145 -3.13873 -0.00587 3.13176 -3.13893 -0.00130 3.13683 -0.00909 -0.00328 3.13399 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00016 0.00016 0.00015 0.00029 0.00029 0.00029 0.00045 0.00044 0.00044 0.00030 -0.00005 0.00220 0.00184 -0.00168 -0.00228 -0.00186 -0.00356 -0.00415 -0.00373 -0.00020 -0.00038 -0.00008 -0.00025 0.00005 0.00052 0.00040 0.00088 -0.00019 0.00071 -0.00010 0.00080 -0.00010 -0.00057 0.00008 -0.00040 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 -0.00011 -0.00010 -0.00013 -0.00013 -0.00013 0.00010 0.00011 0.00015 0.00017 -0.00001 0.00000 -0.00005 -0.00004 0.00009 -0.00004 0.00013 0.00001 0.00003 0.00001 -0.00006 -0.00005 -0.00015 -0.00002 0.00011 0.00005 -0.00027 -0.00025 -0.00026 -0.00025 -0.00023 -0.00024 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00004 -0.00004 -0.00005 0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00003 0.00004 -0.00005 0.00002 0.00000 -0.00002 0.00001 -0.00001 3.33028 2.55694 2.56578 2.56837 2.67387 2.71942 2.66312 2.63419 2.61286 2.40288 2.64082 2.46979 2.62706 2.88226 2.06682 2.06564 2.86707 2.07327 2.07610 2.66328 2.64765 2.89187 2.06961 2.06973 2.63294 2.84247 2.62550 2.04746 2.62403 2.04309 2.57003 2.03272 2.06895 2.06620 2.06918 2.03438 2.62727 2.04628 2.03924 1.98532 2.19511 2.22919 1.85827 2.15856 1.84614 2.04002 2.02619 2.21640 1.97375 1.93551 1.86573 1.89378 1.90535 1.88772 1.89252 1.91652 1.90579 1.92603 1.93890 1.88407 2.09303 2.12096 2.06525 1.94801 1.89616 1.90062 1.92249 1.92400 1.87064 2.10799 2.09048 2.08471 2.11511 2.07630 2.09173 2.08184 2.10114 2.10020 1.84282 2.12244 2.31789 1.94166 1.93504 1.94252 1.88047 1.88110 1.88036 1.94698 2.13609 2.20011 1.85524 1.85525 1.96448 1.85511 1.96255 1.96273 2.08088 2.09774 2.10457 2.08060 2.08759 2.11499 1.93055 2.12057 2.23206 -1.16647 0.96537 3.01938 -3.08990 1.08761 -0.97499 -0.15915 2.94846 2.93962 -0.23596 3.10931 -0.03962 0.00303 3.13729 -3.10437 0.04032 0.00100 -3.13750 -3.12117 0.05863 -2.10649 1.13211 -0.00450 3.13385 0.00654 -3.13144 -0.84380 -2.99882 1.23075 2.25985 0.10483 -1.94879 -3.13040 -1.00723 1.02470 -1.03064 1.09253 3.12446 1.05842 -3.10160 -1.06967 -3.07624 0.07090 -0.02858 3.11856 3.06639 -0.06524 0.02031 -3.11132 1.04960 -3.14128 -1.04854 -1.05826 1.03404 3.12678 -3.11904 -1.02674 1.06601 0.01828 -3.12529 -3.12883 0.01077 3.07964 -1.10873 0.98467 -0.05648 2.03834 -2.15145 -0.00184 3.13827 3.12970 -0.01337 3.13816 0.00090 -0.00145 -3.13871 -0.00590 3.13180 -3.13897 -0.00128 3.13683 -0.00911 -0.00327 3.13398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001638 0.000314 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.879683e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7623 1.3531 1.3578 1.3591 1.4149 1.4391 1.4093 1.394 1.3827 1.2715 1.3975 1.307 1.3902 1.5252 1.0937 1.0931 1.5172 1.0971 1.0986 1.4093 1.4011 1.5303 1.0952 1.0953 1.3933 1.5042 1.3894 1.0835 1.3886 1.0812 1.36 1.0757 1.0948 1.0934 1.095 1.0765 1.3903 1.0828 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.7503 125.7708 127.7232 106.4708 123.6755 105.7763 116.885 116.0922 126.9895 113.0882 110.897 106.8981 108.5051 109.1681 108.1582 108.4335 109.808 109.1935 110.3537 111.091 107.9492 119.922 121.5211 118.3306 111.6128 108.6418 108.8973 110.1506 110.2372 107.1795 120.7787 119.7753 119.4452 121.1867 118.9634 119.8474 119.2807 120.3867 120.3325 105.5857 121.607 132.8055 111.249 110.8697 111.2984 107.7427 107.7793 107.7368 111.5538 122.3885 126.0574 106.298 106.2984 112.5559 106.291 112.4453 112.4557 119.2253 120.1916 120.583 119.2096 119.6101 121.1799 110.6121 121.4999 127.8876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 -66.8283 55.3176 173.0035 -177.0311 62.323 -55.8553 -9.1243 168.9276 168.4192 -13.5288 178.151 -2.2702 0.177 179.7557 -177.8722 2.3124 0.0496 -179.7658 -178.8317 3.3588 -120.6898 64.8678 -0.2496 179.5576 0.3684 -179.4213 -48.3307 -171.8052 70.532 129.4939 6.0194 -111.6434 -179.3593 -57.7105 58.7104 -59.0523 62.5965 179.0174 60.6424 -177.7088 -61.2878 -176.2535 4.0645 -1.6352 178.6828 175.69 -3.739 1.162 -178.267 60.1389 -179.9811 -60.0757 -60.6331 59.247 179.1524 -178.7068 -58.8267 61.0787 1.046 -179.0664 -179.2709 0.6167 176.45 -63.5257 56.4177 -3.2362 116.788 -123.2685 -0.1053 179.8099 179.3187 -0.7661 179.8047 0.0515 -0.083 -179.8361 -0.3361 179.4367 -179.8472 -0.0744 179.7271 -0.5208 -0.1878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0408967227 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.153886 0.000000 6.039565 2.145998 0.000000 6.048109 2.147067 2.151371 0.000000 7.774772 6.184795 5.631795 4.197305 0.000000 8.054338 5.877398 4.393260 4.078552 2.840937 0.000000 5.895858 4.167413 2.874467 2.914767 3.554505 2.264194 0.000000 10.228677 7.873664 6.252803 6.003704 4.076239 2.205221 4.430190 0.000000 6.718069 5.012204 3.848284 3.326232 2.437568 1.396068 1.262945 3.554884 0.000000 6.657307 5.585693 4.930487 3.836578 1.393508 2.486260 2.482989 4.246079 1.517683 0.000000 7.886314 5.520939 5.225153 3.460182 1.417152 3.373497 3.870578 4.638658 3.001267 2.364436 0.000000 4.511583 3.643676 2.966390 2.946170 4.138145 3.580028 1.386921 5.764875 2.332660 2.923071 4.391612 0.000000 9.287783 6.744515 6.507483 4.694418 2.382229 4.390241 5.305349 5.051311 4.345585 3.667872 1.513413 5.902408 0.000000 3.985390 2.353698 2.355108 2.352380 4.908097 4.560547 2.420124 6.746752 3.392422 3.906157 4.780180 1.400912 6.251831 0.000000 3.982225 4.755928 4.265066 4.254688 4.629892 4.334407 2.416282 6.405189 3.070110 3.270420 5.181934 1.393475 6.666724 2.402790 0.000000 2.694527 2.699068 3.425187 3.427123 5.914335 5.867464 3.686703 8.067721 4.618420 4.883141 5.797927 2.420127 7.242191 1.387281 2.771337 0.000000 8.637099 5.935339 4.117247 4.342401 4.120840 1.381531 2.765347 2.242999 2.463867 3.792666 4.378871 4.145853 5.293985 4.942761 5.054338 6.303296 0.000000 9.765043 6.637851 6.667054 4.753603 3.738940 5.399269 6.106259 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2.614416 4.131825 5.490352 4.324041 4.425980 3.933562 2.138629 6.299556 1.093284 6.791153 7.069706 7.892330 4.943322 2.152089 3.723182 6.458035 8.137011 8.497170 5.007767 4.527431 4.537704 2.483575 3.057136 0.000000 9.463798 7.430639 7.334974 5.455191 2.617972 5.079388 5.920328 5.706471 4.912500 3.933711 2.142081 6.384857 1.093120 6.786521 6.966826 7.654530 6.125568 2.153422 4.829295 6.659348 7.820721 8.126743 6.421900 4.194415 4.472523 3.049363 2.502130 1.757437 0.000000 4.832684 5.727219 4.986771 4.983841 4.527806 4.113545 2.646458 5.991105 3.002869 3.139521 5.346517 2.143997 6.764394 3.385099 1.082254 3.853406 4.920252 7.820553 4.952708 4.644769 2.133652 3.367592 5.973810 2.942932 2.891423 5.362214 5.284100 7.043254 7.005816 0.000000 2.823470 2.356700 3.674515 3.680016 6.672314 6.695850 4.568092 8.879057 5.498622 5.762303 6.366702 3.404619 7.738241 2.151980 3.852028 1.080807 7.043353 7.916900 7.951467 2.718448 3.380582 2.134949 8.387802 4.914737 6.405516 6.095558 5.678957 8.451407 8.172949 4.934065 0.000000 8.192141 5.241191 3.263073 3.936881 4.733124 2.156279 2.572352 3.300934 2.767132 4.238254 4.818015 3.839724 5.857983 4.435311 4.877402 5.782670 1.075586 6.458721 3.232214 4.052524 6.125311 6.498104 2.225162 4.794010 4.794430 3.945639 5.387631 5.645207 6.738213 4.918251 6.445616 0.000000 9.800603 6.171903 6.068603 4.313896 4.071429 5.148148 5.856521 5.803956 5.220247 5.053507 2.771627 6.474229 2.174354 6.443418 7.548010 7.465851 5.581750 1.091667 5.318905 5.648249 8.442711 8.396332 5.937065 5.256620 5.993576 2.544526 3.111349 2.522359 3.072015 7.866596 7.721335 5.875184 0.000000 10.810379 7.678033 7.698485 5.821069 4.540379 6.222909 7.121917 6.598986 6.298585 5.775557 3.458524 7.688968 2.164809 7.768626 8.587656 8.697513 6.854798 1.090096 6.082953 7.159986 9.442079 9.482892 7.037973 5.998699 6.547383 3.730657 3.763132 2.484382 2.498542 8.804168 8.985717 7.318894 1.757881 0.000000 9.267384 6.289390 6.665421 4.607185 4.084982 5.951891 6.285244 6.904198 5.658609 5.070286 2.790186 6.583148 2.174726 6.467414 7.475576 7.242937 6.668827 1.091496 6.154218 5.907673 8.162952 8.048165 7.182885 4.992429 5.957991 3.119485 2.589699 3.070999 2.512577 7.854308 7.445315 6.952738 1.762186 1.758506 0.000000 9.246242 7.636098 6.428906 5.666641 2.438361 2.157307 4.040190 2.108764 2.832361 2.743999 3.473190 5.098927 3.960161 6.191542 5.480655 7.362908 3.238645 5.320344 1.076440 6.374861 6.775649 7.606708 3.178687 3.835733 2.650827 3.562279 4.394756 3.440911 4.302753 4.990943 8.242622 4.220594 5.416610 5.898678 6.007955 0.000000 2.855301 5.995680 5.988290 5.988907 6.305824 6.405932 4.550722 8.396577 5.138337 5.005077 6.902001 3.393385 8.330538 3.860737 2.137317 3.390131 7.161575 9.210152 7.314004 5.358726 1.081394 2.149350 8.318214 4.333019 4.850502 7.022145 6.476415 8.843322 8.440909 2.451613 4.275253 6.968962 9.330456 10.226176 8.973023 7.278837 0.000000 10.783659 7.824274 5.910289 6.266090 5.721121 3.231507 4.938710 2.147538 4.548607 5.694887 5.955382 6.314580 6.457151 7.078852 7.157414 8.441871 2.186578 7.131770 3.154896 6.670324 8.504049 9.065272 1.078607 6.583257 6.008322 5.208745 6.860473 5.789900 7.310106 6.899269 9.137547 2.738422 6.557423 7.687564 7.943868 4.161935 9.221039 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3437917 0.1365789 0.1309869 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.182882 0.000000 6.064239 2.169197 0.000000 6.128033 2.170302 2.173940 0.000000 7.746660 6.170721 5.713791 4.200442 0.000000 8.133555 5.927809 4.492576 4.070017 2.897436 0.000000 5.951267 4.197442 2.940962 2.893173 3.535836 2.285498 0.000000 10.344538 7.896460 6.342319 5.945472 4.136893 2.224331 4.484342 0.000000 6.783256 5.087305 3.966682 3.372687 2.453772 1.409264 1.271549 3.585275 0.000000 6.746238 5.726698 5.099711 3.989255 1.414948 2.490595 2.505374 4.239509 1.525226 0.000000 7.624438 5.334949 5.204211 3.333952 1.439057 3.476522 3.758128 4.802108 2.995154 2.390214 0.000000 4.556014 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5.821426 1.075670 6.568918 3.247752 4.072919 6.180601 6.544095 2.234907 4.865342 4.775878 4.005363 5.420794 5.755887 6.819304 4.969793 6.469893 0.000000 9.308704 5.693539 5.903102 3.946642 4.101303 5.320340 5.726970 6.111123 5.243582 5.103075 2.788802 6.211666 2.180589 6.068028 7.287418 7.003993 5.763565 1.094842 5.574675 5.294766 8.090077 7.949319 6.204640 5.306839 6.033438 2.581756 3.156610 2.525774 3.084061 7.679841 7.192041 5.994774 0.000000 10.272981 7.210109 7.556123 5.504650 4.567762 6.413295 7.010699 6.949650 6.331111 5.814895 3.472630 7.435638 2.174737 7.402252 8.326314 8.225897 7.057803 1.093384 6.372004 6.830775 9.073827 9.013794 7.339042 6.009339 6.585826 3.767728 3.789406 2.510639 2.509348 8.621215 8.441325 7.456311 1.767420 0.000000 8.625536 5.808719 6.485757 4.326509 4.108427 6.075349 6.094260 7.162033 5.631574 5.085937 2.789104 6.236087 2.181297 6.024062 7.094905 6.683350 6.799946 1.094963 6.364547 5.548995 7.671205 7.470322 7.397224 4.988823 5.987103 3.128408 2.608318 3.083809 2.530715 7.541770 6.832763 7.022392 1.769108 1.767451 0.000000 9.327030 7.661008 6.521438 5.648547 2.487932 2.159944 4.060839 2.126828 2.829351 2.689793 3.611569 5.130647 4.189412 6.220342 5.537007 7.403540 3.253860 5.565519 1.076546 6.402354 6.837835 7.656363 3.201801 3.776374 2.473116 3.685084 4.475526 3.708379 4.508926 5.050856 8.271048 4.230354 5.653674 6.179457 6.210808 0.000000 2.875269 6.021941 6.020249 6.040084 6.265596 6.466104 4.587164 8.525936 5.162351 5.012642 6.668174 3.410114 8.086161 3.872763 2.148496 3.401691 7.250959 8.843130 7.407382 5.376809 1.082846 2.153459 8.440423 4.204901 5.075794 6.792019 6.079022 8.700822 8.176677 2.473184 4.292314 7.033879 8.989802 9.864244 8.477588 7.356790 0.000000 10.899192 7.828646 5.967248 6.165902 5.776720 3.249897 4.993955 2.159810 4.584996 5.710708 6.093871 6.381133 6.674586 7.117283 7.265774 8.494190 2.194689 7.403073 3.174263 6.671045 8.615121 9.146616 1.079120 6.630327 5.923867 5.354522 6.974160 6.028985 7.504307 7.028534 9.161604 2.754345 6.840930 8.009741 8.174338 4.186168 9.357548 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3306736 0.1384992 0.1325788 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= 622 621 621 621 622 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2138.2456555979 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0408022522 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2138.5899023008 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409110107 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.8054534849 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411334150 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2137.5686030976 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0407713322 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2139.9420368690 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409372210 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2138.9116652231 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0408297419 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2139.0423787026 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0408317000 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2138.2372876853 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0407716827 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2141.3756474825 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409984117 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2138.5739863232 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0408097538 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2140.8946068175 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409454520 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2140.8867642222 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409585586 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2141.1544027602 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409803589 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2141.0591287620 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409297287 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2141.1932734670 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409236248 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2141.1643510275 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409586049 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2141.1580799849 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409707873 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2140.9039737747 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409101673 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2140.9548250741 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409098133 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2141.0913213704 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409510200 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2141.1409878605 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409657481 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2140.9338210284 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409102331 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2140.9257158106 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409092996 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2141.0818575059 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409508062 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2141.1375867581 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409654316 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2140.9190106929 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409091087 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= 604 RedAO= T EigKep= 1.60D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.00D-07 NBFU= 602 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= 622 621 621 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.70126673920 -1579.89751678651 -0.196250047306 -1580.17554742863 -0.278030642121 -1580.19886236028 -0.023314931645 -1580.21201171364 -0.013149353361 -1580.21252514300 -0.000513429367 -1580.21258497056 -0.000059827553 -1580.21259239284 -0.000007422279 -1580.21259271902 -0.000000326185 -1580.21259279568 -0.000000076658 -1580.21259280076 -0.000000005081 -1580.21259280136 -0.000000000596 -1580.21259280121 0.000000000146 -1580.21259280151 -0.000000000295 -1580.21259280132 0.000000000186 -1580.21259280 15 1.575507411096e+03 -8.017582009685e+03 2.711104401251e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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. -1.10120211e+00 4.27953262e-01 -1.24607822e+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 17 9 9 9 8 7 7 7 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 -0.014284963 0.004490700 0.001540804 -0.009866573 -0.004502692 0.011971726 0.005336791 -0.014886960 -0.005842086 0.013663207 0.005696209 0.007546449 0.008554482 0.007427136 -0.001980291 -0.001937077 0.001197876 0.001138093 -0.002457101 -0.008016210 -0.001242654 0.015497926 -0.000825985 -0.004078392 -0.000411143 0.005745256 -0.000562342 -0.008927982 0.001936550 -0.006113034 -0.000428185 -0.003962334 0.010220997 -0.000579524 0.000686484 -0.000320847 0.001959192 0.001154520 -0.000135163 -0.001677186 0.000412605 -0.000398363 0.000533825 0.002239851 -0.004686870 -0.003405452 -0.001490334 0.004185291 -0.004168045 -0.009855835 0.001773168 0.000659068 -0.000927121 0.003667177 0.000665245 0.016254059 -0.000841116 -0.007120377 0.009336731 -0.008004614 -0.000472740 0.002991369 -0.004272192 0.006851949 -0.002282648 -0.000211187 0.003086302 -0.012634462 -0.001307929 0.000597086 -0.000538910 0.000656843 0.001064206 -0.000288477 -0.000606540 -0.000376452 -0.000742830 -0.001737064 -0.001190412 0.000811152 -0.000725894 0.000505767 -0.000560886 -0.001660627 -0.000602192 0.001569776 -0.000928579 0.001387304 0.000054912 -0.000151025 0.000775083 -0.000969147 0.000914818 -0.000354094 0.000571039 0.000017655 -0.000177497 -0.002295600 -0.000365120 0.001949717 0.000896158 0.001075482 -0.002157394 0.000819296 0.000821878 -0.001815334 0.000296884 0.001014230 -0.001024694 0.000727070 -0.000451252 0.000347266 -0.000535202 0.000078566 0.016254059 0.004914374 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.21512747566 -1580.21639397148 -0.001266495821 -1580.21640183234 -0.000007860858 -1580.21640726851 -0.000005436171 -1580.21640758261 -0.000000314098 -1580.21640766747 -0.000000084865 -1580.21640767751 -0.000000010035 -1580.21640767857 -0.000000001064 -1580.21640767861 -0.000000000035 -1580.21640767865 -0.000000000046 -1580.21640767860 0.000000000050 -1580.21640768 11 1.574850428787e+03 -7.997358594770e+03 2.701415671151e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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) PT181608.100S Sun Dec 12 16:40:45 2021 -1.25215343e+00 2.80662550e-01 -1.36900969e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2164077 2.242E-9 2.825E-6 -16.5530346,7.7045728,8.8484618,0.4010077,9.8349037,-2.9716449 C01 [X(C15H15Cl1F3N3O1)] -1.1799047 1.4405684 -0.2311599 0.000001245 -0.000001843 -0.000001389 0.000002125 0.000002914 0.000003815 0.000000189 0.000001940 0.000004924 0.000002560 0.000002557 0.000003951 -0.000001082 0.000000004 0.000001924 -0.000000899 -0.000002073 -0.000002480 0.000000742 -0.000003551 0.000002567 -0.000001619 -0.000002629 -0.000006999 0.000001663 -0.000003081 0.000001395 -0.000001509 -0.000002666 -0.000003200 0.000000933 0.000004387 -0.000006250 -0.000002230 -0.000000095 -0.000001201 0.000000562 0.000003445 -0.000002750 -0.000001113 -0.000003310 0.000000165 0.000000342 -0.000003461 0.000000852 0.000001965 -0.000000723 0.000001226 -0.000000939 -0.000001498 0.000004262 -0.000000503 0.000006098 -0.000001505 0.000001815 -0.000002916 0.000008293 -0.000001258 0.000000742 0.000001458 -0.000000901 -0.000003199 -0.000001016 -0.000002645 -0.000000069 -0.000001529 0.000002225 -0.000001971 0.000008340 0.000000036 -0.000000762 -0.000002700 0.000000107 -0.000003163 -0.000002135 -0.000001418 0.000001275 -0.000000974 -0.000000662 0.000002859 -0.000002138 -0.000000135 0.000003413 -0.000002059 -0.000000602 0.000003559 -0.000004123 -0.000000212 -0.000004497 -0.000001708 0.000000043 0.000001213 0.000000791 0.000000215 -0.000002517 0.000003663 -0.000000060 0.000005681 -0.000000053 -0.000000020 0.000006758 -0.000002386 -0.000000131 0.000006480 -0.000002357 0.000000694 -0.000002704 -0.000001363 0.000000073 -0.000003952 -0.000002532 0.000000403 -0.000002648 0.000005221 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS23 PAULAPLA Optimization triflumizole_E CONF63 octanol EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triflumizole_E CONF63 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 35 19 19 19 16 14 14 14 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 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 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 2 2 2 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 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 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/triflumizole_E/octanol/CONF63/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 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7623 1.3531 1.3578 1.3591 1.4149 1.4391 1.4093 1.394 1.3827 1.2715 1.3975 1.307 1.3902 1.5252 1.0937 1.0931 1.5172 1.0971 1.0986 1.4093 1.4011 1.5303 1.0952 1.0953 1.3933 1.5042 1.3894 1.0835 1.3886 1.0812 1.36 1.0757 1.0948 1.0934 1.095 1.0765 1.3903 1.0828 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.7503 125.7708 127.7232 106.4708 123.6755 105.7763 116.885 116.0922 126.9895 113.0882 110.897 106.8981 108.5051 109.1681 108.1582 108.4335 109.808 109.1935 110.3537 111.091 107.9492 119.922 121.5211 118.3306 111.6128 108.6418 108.8973 110.1506 110.2372 107.1795 120.7787 119.7753 119.4452 121.1867 118.9634 119.8474 119.2807 120.3867 120.3325 105.5857 121.607 132.8055 111.249 110.8697 111.2984 107.7427 107.7793 107.7368 111.5538 122.3885 126.0574 106.298 106.2984 112.5559 106.291 112.4453 112.4557 119.2253 120.1916 120.583 119.2096 119.6101 121.1799 110.6121 121.4999 127.8876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 -66.8283 55.3176 173.0035 -177.0311 62.323 -55.8553 -9.1243 168.9276 168.4192 -13.5288 178.151 -2.2702 0.177 179.7557 -177.8722 2.3124 0.0496 -179.7658 -178.8317 3.3588 -120.6898 64.8678 -0.2496 179.5576 0.3684 -179.4213 -48.3307 -171.8052 70.532 129.4939 6.0194 -111.6434 -179.3593 -57.7105 58.7104 -59.0523 62.5965 179.0174 60.6424 -177.7088 -61.2878 -176.2535 4.0645 -1.6352 178.6828 175.69 -3.739 1.162 -178.267 60.1389 -179.9811 -60.0757 -60.6331 59.247 179.1524 -178.7068 -58.8267 61.0787 1.046 -179.0664 -179.2709 0.6167 176.45 -63.5257 56.4177 -3.2362 116.788 -123.2685 -0.1053 179.8099 179.3187 -0.7661 179.8047 0.0515 -0.083 -179.8361 -0.3361 179.4367 -179.8472 -0.0744 179.7271 -0.5208 -0.1878 179.5644 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00188 0.00210 0.00308 0.00423 0.00507 0.00677 0.00741 0.00928 0.01195 0.01335 0.01707 0.01791 0.01817 0.01973 0.02064 0.02298 0.02584 0.02625 0.02704 0.02777 0.03148 0.03605 0.03852 0.04063 0.04520 0.04537 0.04797 0.05141 0.05325 0.05896 0.05954 0.06255 0.06796 0.07738 0.09820 0.10023 0.10358 0.10517 0.10671 0.11361 0.11527 0.11994 0.12025 0.12106 0.12163 0.12529 0.13795 0.13880 0.14175 0.15570 0.15976 0.16619 0.17598 0.18193 0.18991 0.19362 0.19591 0.20832 0.21735 0.22463 0.22679 0.23355 0.23504 0.23652 0.23841 0.24428 0.24957 0.25432 0.27061 0.28697 0.28891 0.29990 0.31513 0.31581 0.31744 0.32026 0.32301 0.32508 0.32881 0.33102 0.33331 0.33557 0.33741 0.34061 0.34528 0.35046 0.35860 0.36106 0.36399 0.36927 0.37106 0.37688 0.38282 0.39051 0.39275 0.41203 0.42195 0.43295 0.44457 0.45500 0.46413 0.46778 0.48091 0.49331 0.50485 0.51232 0.58091 0.76554 Angle between quadratic step and forces= 70.30 degrees. 1 2 0.00026822 0.00000004 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.33029 2.55693 2.56578 2.56837 2.67386 2.71942 2.66312 2.63419 2.61285 2.40288 2.64082 2.46979 2.62706 2.88226 2.06682 2.06565 2.86707 2.07328 2.07610 2.66328 2.64765 2.89187 2.06961 2.06973 2.63295 2.84246 2.62551 2.04746 2.62403 2.04309 2.57003 2.03272 2.06895 2.06620 2.06918 2.03438 2.62727 2.04628 2.03924 1.98532 2.19511 2.22919 1.85827 2.15854 1.84615 2.04003 2.02619 2.21639 1.97376 1.93552 1.86572 1.89377 1.90534 1.88772 1.89252 1.91651 1.90579 1.92604 1.93890 1.88407 2.09303 2.12094 2.06526 1.94801 1.89616 1.90062 1.92249 1.92400 1.87064 2.10799 2.09047 2.08471 2.11511 2.07630 2.09173 2.08184 2.10114 2.10020 1.84282 2.12244 2.31789 1.94166 1.93504 1.94252 1.88047 1.88110 1.88036 1.94698 2.13608 2.20012 1.85525 1.85526 1.96447 1.85513 1.96254 1.96272 2.08087 2.09774 2.10457 2.08060 2.08759 2.11499 1.93055 2.12057 2.23206 -1.16637 0.96547 3.01948 -3.08977 1.08774 -0.97486 -0.15925 2.94834 2.93947 -0.23612 3.10932 -0.03962 0.00309 3.13733 -3.10446 0.04036 0.00087 -3.13750 -3.12120 0.05862 -2.10643 1.13216 -0.00436 3.13387 0.00643 -3.13149 -0.84353 -2.99857 1.23102 2.26010 0.10506 -1.94854 -3.13041 -1.00724 1.02469 -1.03066 1.09251 3.12444 1.05841 -3.10160 -1.06967 -3.07620 0.07094 -0.02854 3.11860 3.06637 -0.06526 0.02028 -3.11135 1.04962 -3.14126 -1.04852 -1.05825 1.03405 3.12680 -3.11902 -1.02672 1.06602 0.01826 -3.12530 -3.12887 0.01076 3.07963 -1.10873 0.98468 -0.05648 2.03834 -2.15144 -0.00184 3.13828 3.12970 -0.01337 3.13818 0.00090 -0.00145 -3.13873 -0.00587 3.13176 -3.13893 -0.00130 3.13683 -0.00909 -0.00328 3.13399 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00005 -0.00004 -0.00004 -0.00025 -0.00025 -0.00024 0.00013 0.00014 0.00014 0.00015 -0.00001 0.00002 -0.00002 0.00001 0.00004 0.00000 0.00005 0.00001 0.00001 -0.00000 -0.00013 -0.00015 -0.00006 -0.00002 0.00005 0.00001 -0.00020 -0.00019 -0.00021 -0.00019 -0.00018 -0.00020 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00004 0.00004 0.00002 0.00002 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00005 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -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 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00005 -0.00004 -0.00004 -0.00025 -0.00025 -0.00024 0.00013 0.00014 0.00014 0.00015 -0.00001 0.00002 -0.00002 0.00001 0.00004 0.00000 0.00005 0.00001 0.00001 -0.00000 -0.00013 -0.00015 -0.00006 -0.00002 0.00005 0.00001 -0.00020 -0.00019 -0.00021 -0.00019 -0.00018 -0.00020 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00004 0.00004 0.00002 0.00002 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00005 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 3.33028 2.55693 2.56578 2.56838 2.67388 2.71941 2.66312 2.63419 2.61286 2.40288 2.64082 2.46979 2.62706 2.88226 2.06682 2.06564 2.86707 2.07328 2.07610 2.66328 2.64764 2.89187 2.06961 2.06973 2.63294 2.84246 2.62551 2.04747 2.62404 2.04309 2.57003 2.03272 2.06895 2.06620 2.06918 2.03438 2.62727 2.04628 2.03924 1.98530 2.19511 2.22920 1.85826 2.15855 1.84614 2.04002 2.02618 2.21640 1.97374 1.93551 1.86572 1.89379 1.90535 1.88772 1.89253 1.91651 1.90579 1.92603 1.93890 1.88406 2.09301 2.12097 2.06526 1.94801 1.89616 1.90062 1.92249 1.92400 1.87064 2.10798 2.09047 2.08471 2.11511 2.07631 2.09173 2.08184 2.10115 2.10019 1.84282 2.12245 2.31789 1.94166 1.93504 1.94252 1.88046 1.88110 1.88036 1.94698 2.13609 2.20011 1.85525 1.85525 1.96447 1.85513 1.96254 1.96273 2.08087 2.09774 2.10457 2.08060 2.08759 2.11498 1.93055 2.12057 2.23206 -1.16642 0.96543 3.01944 -3.09003 1.08749 -0.97510 -0.15912 2.94848 2.93961 -0.23597 3.10931 -0.03961 0.00307 3.13734 -3.10441 0.04036 0.00092 -3.13749 -3.12120 0.05862 -2.10657 1.13200 -0.00442 3.13385 0.00648 -3.13148 -0.84373 -2.99876 1.23081 2.25991 0.10487 -1.94874 -3.13042 -1.00724 1.02469 -1.03066 1.09251 3.12445 1.05840 -3.10162 -1.06969 -3.07624 0.07094 -0.02856 3.11863 3.06640 -0.06522 0.02030 -3.11133 1.04958 -3.14131 -1.04856 -1.05829 1.03401 3.12676 -3.11906 -1.02676 1.06598 0.01827 -3.12529 -3.12890 0.01073 3.07962 -1.10874 0.98467 -0.05646 2.03837 -2.15141 -0.00184 3.13826 3.12970 -0.01339 3.13819 0.00090 -0.00144 -3.13873 -0.00588 3.13178 -3.13897 -0.00131 3.13682 -0.00909 -0.00328 3.13399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001559 0.000268 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.100906e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7623 1.3531 1.3578 1.3591 1.4149 1.4391 1.4093 1.394 1.3827 1.2715 1.3975 1.307 1.3902 1.5252 1.0937 1.0931 1.5172 1.0971 1.0986 1.4093 1.4011 1.5303 1.0952 1.0953 1.3933 1.5042 1.3894 1.0835 1.3886 1.0812 1.36 1.0757 1.0948 1.0934 1.095 1.0765 1.3903 1.0828 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.7503 125.7708 127.7232 106.4708 123.6755 105.7763 116.885 116.0922 126.9895 113.0882 110.897 106.8981 108.5051 109.1681 108.1582 108.4335 109.808 109.1935 110.3537 111.091 107.9492 119.922 121.5211 118.3306 111.6128 108.6418 108.8973 110.1506 110.2372 107.1795 120.7787 119.7753 119.4452 121.1867 118.9634 119.8474 119.2807 120.3867 120.3325 105.5857 121.607 132.8055 111.249 110.8697 111.2984 107.7427 107.7793 107.7368 111.5538 122.3885 126.0574 106.298 106.2984 112.5559 106.291 112.4453 112.4557 119.2253 120.1916 120.583 119.2096 119.6101 121.1799 110.6121 121.4999 127.8876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 -66.8283 55.3176 173.0035 -177.0311 62.323 -55.8553 -9.1243 168.9276 168.4192 -13.5288 178.151 -2.2702 0.177 179.7557 -177.8722 2.3124 0.0496 -179.7658 -178.8317 3.3588 -120.6898 64.8678 -0.2496 179.5576 0.3684 -179.4213 -48.3307 -171.8052 70.532 129.4939 6.0194 -111.6434 -179.3593 -57.7105 58.7104 -59.0523 62.5965 179.0174 60.6424 -177.7088 -61.2878 -176.2535 4.0645 -1.6352 178.6828 175.69 -3.739 1.162 -178.267 60.1389 -179.9811 -60.0757 -60.6331 59.247 179.1524 -178.7068 -58.8267 61.0787 1.046 -179.0664 -179.2709 0.6167 176.45 -63.5257 56.4177 -3.2362 116.788 -123.2685 -0.1053 179.8099 179.3187 -0.7661 179.8047 0.0515 -0.083 -179.8361 -0.3361 179.4367 -179.8472 -0.0744 179.7271 -0.5208 -0.1878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2140.9190106929 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409091087 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.182882 0.000000 6.064239 2.169197 0.000000 6.128033 2.170302 2.173940 0.000000 7.746660 6.170721 5.713791 4.200442 0.000000 8.133555 5.927809 4.492576 4.070017 2.897436 0.000000 5.951267 4.197442 2.940962 2.893173 3.535836 2.285498 0.000000 10.344538 7.896460 6.342319 5.945472 4.136893 2.224331 4.484342 0.000000 6.783256 5.087305 3.966682 3.372687 2.453772 1.409264 1.271549 3.585275 0.000000 6.746238 5.726698 5.099711 3.989255 1.414948 2.490595 2.505374 4.239509 1.525226 0.000000 7.624438 5.334949 5.204211 3.333952 1.439057 3.476522 3.758128 4.802108 2.995154 2.390214 0.000000 4.556014 3.677526 3.018969 2.964807 4.101889 3.613524 1.397464 5.830673 2.353791 2.965444 4.198954 0.000000 8.949230 6.447361 6.443048 4.473289 2.398644 4.541252 5.214707 5.308705 4.367520 3.696719 1.517187 5.712197 0.000000 4.020804 2.377958 2.380231 2.381489 4.877066 4.597054 2.429819 6.793551 3.435430 3.998904 4.563325 1.409345 5.994132 0.000000 4.021588 4.790023 4.311788 4.289764 4.591901 4.380696 2.441967 6.508433 3.083834 3.274411 4.980265 1.401075 6.477095 2.413169 0.000000 2.724388 2.709249 3.427803 3.472241 5.877136 5.913037 3.707089 8.128388 4.665647 4.978579 5.545722 2.436638 6.925926 1.393296 2.787670 0.000000 8.730733 5.970509 4.195355 4.287519 4.174779 1.393956 2.804882 2.261279 2.495146 3.817956 4.478514 4.195438 5.443308 4.980360 5.127257 6.351638 0.000000 9.252563 6.195327 6.524945 4.447161 3.768699 5.565103 5.974034 6.374233 5.364893 4.906981 2.520728 6.358065 1.530310 6.309735 7.275825 7.152056 6.236243 0.000000 9.263388 7.191272 5.834856 5.210884 2.939333 1.382663 3.594816 1.306957 2.506431 2.953174 3.785987 4.842327 4.489801 5.878354 5.433676 7.155930 2.224363 5.694372 0.000000 5.221802 1.353071 1.357753 1.359125 5.105560 4.615607 2.856351 6.640452 3.771375 4.547793 4.463600 2.520762 5.729656 1.504165 3.795270 2.502856 4.709795 5.765192 5.909196 0.000000 2.731271 4.968531 4.968168 4.983539 5.645596 5.744053 3.712762 7.888654 4.411731 4.418662 5.898718 2.430911 7.353741 2.789932 1.389357 2.420747 6.464203 8.024565 6.793064 4.294013 0.000000 1.762312 4.097679 4.598702 4.639255 6.198054 6.379474 4.189147 8.593573 5.043943 5.138589 6.130463 2.793716 7.540696 2.400395 2.397795 1.388576 6.972945 7.954322 7.534912 3.776498 1.390290 0.000000 10.050864 7.225518 5.461070 5.453071 4.739993 2.193499 4.102934 1.390182 3.562345 4.638405 5.146929 5.500393 5.825272 6.322430 6.346128 7.695658 1.360003 6.670421 2.151445 6.002057 7.711644 8.289767 0.000000 5.775792 5.265107 4.987046 3.807488 2.074193 3.389256 2.639698 5.294436 2.140428 1.093714 2.633223 2.542031 4.012612 3.431770 2.678137 4.191304 4.608427 5.048590 4.024462 4.208058 3.603232 4.248927 5.575224 0.000000 7.180206 6.707026 5.962838 5.042070 2.023876 2.840181 3.144724 4.256909 2.148487 1.093093 3.303055 3.598317 4.417280 4.800169 3.548536 5.693305 4.203376 5.762013 2.970449 5.498832 4.685479 5.631546 4.851420 1.770937 0.000000 7.637315 4.700828 4.341280 2.566415 2.084375 2.985324 3.258531 4.397095 2.670871 2.677443 1.097131 3.889303 2.159506 4.151835 4.917188 5.292436 3.724560 2.764180 3.538332 3.776563 5.916197 6.060280 4.474842 3.013260 3.677281 0.000000 6.780449 4.853145 5.112003 3.132947 2.077832 4.173397 3.856744 5.759217 3.353840 2.619699 1.098624 3.916777 2.169894 4.085259 4.609115 4.858045 5.179752 2.788623 4.671337 4.133444 5.313107 5.407746 6.014334 2.383484 3.573254 1.775831 0.000000 9.758668 7.068455 6.770006 4.979828 2.611546 4.301835 5.440692 4.617407 4.469492 3.960985 2.136250 6.167628 1.095189 6.579765 6.962770 7.636169 5.109616 2.167026 3.985429 6.249724 7.973044 8.260632 5.246301 4.529585 4.551557 2.491940 3.061479 0.000000 9.117067 7.167238 7.287245 5.290296 2.623509 5.205715 5.828794 5.934441 4.920421 3.941175 2.139578 6.196856 1.095252 6.544880 6.766019 7.349952 6.253900 2.168170 5.028140 6.471426 7.553854 7.807753 6.610757 4.157043 4.491245 3.056400 2.498862 1.762841 0.000000 4.876553 5.761322 5.039241 5.007794 4.487315 4.153661 2.668380 6.110199 2.991963 3.083130 5.174491 2.146423 6.628300 3.394144 1.083472 3.871061 4.998328 7.613076 5.030845 4.663575 2.145369 3.381428 6.088056 2.718535 3.023201 5.190974 4.962049 6.997856 6.850078 0.000000 2.859348 2.345415 3.650320 3.717239 6.631075 6.731683 4.579764 8.917521 5.544333 5.868998 6.105766 3.417182 7.384159 2.152702 3.868812 1.081157 7.074109 7.395223 7.990969 2.706065 3.398699 2.147877 8.416316 5.078484 6.655884 5.807135 5.359076 8.146135 7.837896 4.952203 0.000000 8.270964 5.284294 3.333628 3.882197 4.773728 2.161448 2.597452 3.320807 2.791048 4.270356 4.878525 3.875770 5.954411 4.465307 4.928714 5.821426 1.075670 6.568918 3.247752 4.072919 6.180601 6.544095 2.234907 4.865342 4.775878 4.005363 5.420794 5.755887 6.819304 4.969793 6.469893 0.000000 9.308704 5.693539 5.903102 3.946642 4.101303 5.320340 5.726970 6.111123 5.243582 5.103075 2.788802 6.211666 2.180589 6.068028 7.287418 7.003993 5.763565 1.094842 5.574675 5.294766 8.090077 7.949319 6.204640 5.306839 6.033438 2.581756 3.156610 2.525774 3.084061 7.679841 7.192041 5.994774 0.000000 10.272981 7.210109 7.556123 5.504650 4.567762 6.413295 7.010699 6.949650 6.331111 5.814895 3.472630 7.435638 2.174737 7.402252 8.326314 8.225897 7.057803 1.093384 6.372004 6.830775 9.073827 9.013794 7.339042 6.009339 6.585826 3.767728 3.789406 2.510639 2.509348 8.621215 8.441325 7.456311 1.767420 0.000000 8.625536 5.808719 6.485757 4.326509 4.108427 6.075349 6.094260 7.162033 5.631574 5.085937 2.789104 6.236087 2.181297 6.024062 7.094905 6.683350 6.799946 1.094963 6.364547 5.548995 7.671205 7.470322 7.397224 4.988823 5.987103 3.128408 2.608318 3.083809 2.530715 7.541770 6.832763 7.022392 1.769108 1.767451 0.000000 9.327030 7.661008 6.521438 5.648547 2.487932 2.159944 4.060839 2.126828 2.829351 2.689793 3.611569 5.130647 4.189412 6.220342 5.537007 7.403540 3.253860 5.565519 1.076546 6.402354 6.837835 7.656363 3.201801 3.776374 2.473116 3.685084 4.475526 3.708379 4.508926 5.050856 8.271048 4.230354 5.653674 6.179457 6.210808 0.000000 2.875269 6.021941 6.020249 6.040084 6.265596 6.466104 4.587164 8.525936 5.162351 5.012642 6.668174 3.410114 8.086161 3.872763 2.148496 3.401691 7.250959 8.843130 7.407382 5.376809 1.082846 2.153459 8.440423 4.204901 5.075794 6.792019 6.079022 8.700822 8.176677 2.473184 4.292314 7.033879 8.989802 9.864244 8.477588 7.356790 0.000000 10.899192 7.828646 5.967248 6.165902 5.776720 3.249897 4.993955 2.159810 4.584996 5.710708 6.093871 6.381133 6.674586 7.117283 7.265774 8.494190 2.194689 7.403073 3.174263 6.671045 8.615121 9.146616 1.079120 6.630327 5.923867 5.354522 6.974160 6.028985 7.504307 7.028534 9.161604 2.754345 6.840930 8.009741 8.174338 4.186168 9.357548 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3306736 0.1384992 0.1325788 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= 604 RedAO= T EigKep= 1.60D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.00D-07 NBFU= 602 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= 622 621 621 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21640767860 -1580.21640768 1 1.574850428054e+03 -7.997358595910e+03 2.701415673024e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11759 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 3.28D+02 9.18D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 4.71D+01 1.11D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 5.38D-01 7.50D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 3.65D-03 6.88D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 1.02D-05 2.98D-04. 103 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 2.10D-08 1.12D-05. 47 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 3.24D-11 4.96D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 4.85D-14 2.65D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 7.84D-17 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 724 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.644 -33.628 227.470 13.341 9.431 261.361 419.511 -37.014 250.275 7.845 12.378 303.717 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79152.200S Sun Dec 12 18:03:24 2021 -1.25215428e+00 2.80662815e-01 -1.36900985e+00 4.01644099e+02 -3.36276968e+01 2.27469985e+02 1.33409232e+01 9.43145993e+00 2.61360673e+02 -11.4547 -0.0010 0.0002 0.0011 5.8873 9.2946 17.9459 31.6991 40.6645 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9484 31.5594 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-0.000000053 -0.000000020 0.000006758 -0.000002387 -0.000000130 0.000006479 -0.000002357 0.000000698 -0.000002711 -0.000001365 0.000000073 -0.000003952 -0.000002532 0.000000409 -0.000002653 0.000005220 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 12-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF63 #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 triflumizole_E CONF63 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 35 19 19 19 16 14 14 14 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 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 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 2 2 2 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 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 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 627 A 604 A 604 965 627 89 89 2140.9190106929 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409091087 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.182882 0.000000 6.064239 2.169197 0.000000 6.128033 2.170302 2.173940 0.000000 7.746660 6.170721 5.713791 4.200442 0.000000 8.133555 5.927809 4.492576 4.070017 2.897436 0.000000 5.951267 4.197442 2.940962 2.893173 3.535836 2.285498 0.000000 10.344538 7.896460 6.342319 5.945472 4.136893 2.224331 4.484342 0.000000 6.783256 5.087305 3.966682 3.372687 2.453772 1.409264 1.271549 3.585275 0.000000 6.746238 5.726698 5.099711 3.989255 1.414948 2.490595 2.505374 4.239509 1.525226 0.000000 7.624438 5.334949 5.204211 3.333952 1.439057 3.476522 3.758128 4.802108 2.995154 2.390214 0.000000 4.556014 3.677526 3.018969 2.964807 4.101889 3.613524 1.397464 5.830673 2.353791 2.965444 4.198954 0.000000 8.949230 6.447361 6.443048 4.473289 2.398644 4.541252 5.214707 5.308705 4.367520 3.696719 1.517187 5.712197 0.000000 4.020804 2.377958 2.380231 2.381489 4.877066 4.597054 2.429819 6.793551 3.435430 3.998904 4.563325 1.409345 5.994132 0.000000 4.021588 4.790023 4.311788 4.289764 4.591901 4.380696 2.441967 6.508433 3.083834 3.274411 4.980265 1.401075 6.477095 2.413169 0.000000 2.724388 2.709249 3.427803 3.472241 5.877136 5.913037 3.707089 8.128388 4.665647 4.978579 5.545722 2.436638 6.925926 1.393296 2.787670 0.000000 8.730733 5.970509 4.195355 4.287519 4.174779 1.393956 2.804882 2.261279 2.495146 3.817956 4.478514 4.195438 5.443308 4.980360 5.127257 6.351638 0.000000 9.252563 6.195327 6.524945 4.447161 3.768699 5.565103 5.974034 6.374233 5.364893 4.906981 2.520728 6.358065 1.530310 6.309735 7.275825 7.152056 6.236243 0.000000 9.263388 7.191272 5.834856 5.210884 2.939333 1.382663 3.594816 1.306957 2.506431 2.953174 3.785987 4.842327 4.489801 5.878354 5.433676 7.155930 2.224363 5.694372 0.000000 5.221802 1.353071 1.357753 1.359125 5.105560 4.615607 2.856351 6.640452 3.771375 4.547793 4.463600 2.520762 5.729656 1.504165 3.795270 2.502856 4.709795 5.765192 5.909196 0.000000 2.731271 4.968531 4.968168 4.983539 5.645596 5.744053 3.712762 7.888654 4.411731 4.418662 5.898718 2.430911 7.353741 2.789932 1.389357 2.420747 6.464203 8.024565 6.793064 4.294013 0.000000 1.762312 4.097679 4.598702 4.639255 6.198054 6.379474 4.189147 8.593573 5.043943 5.138589 6.130463 2.793716 7.540696 2.400395 2.397795 1.388576 6.972945 7.954322 7.534912 3.776498 1.390290 0.000000 10.050864 7.225518 5.461070 5.453071 4.739993 2.193499 4.102934 1.390182 3.562345 4.638405 5.146929 5.500393 5.825272 6.322430 6.346128 7.695658 1.360003 6.670421 2.151445 6.002057 7.711644 8.289767 0.000000 5.775792 5.265107 4.987046 3.807488 2.074193 3.389256 2.639698 5.294436 2.140428 1.093714 2.633223 2.542031 4.012612 3.431770 2.678137 4.191304 4.608427 5.048590 4.024462 4.208058 3.603232 4.248927 5.575224 0.000000 7.180206 6.707026 5.962838 5.042070 2.023876 2.840181 3.144724 4.256909 2.148487 1.093093 3.303055 3.598317 4.417280 4.800169 3.548536 5.693305 4.203376 5.762013 2.970449 5.498832 4.685479 5.631546 4.851420 1.770937 0.000000 7.637315 4.700828 4.341280 2.566415 2.084375 2.985324 3.258531 4.397095 2.670871 2.677443 1.097131 3.889303 2.159506 4.151835 4.917188 5.292436 3.724560 2.764180 3.538332 3.776563 5.916197 6.060280 4.474842 3.013260 3.677281 0.000000 6.780449 4.853145 5.112003 3.132947 2.077832 4.173397 3.856744 5.759217 3.353840 2.619699 1.098624 3.916777 2.169894 4.085259 4.609115 4.858045 5.179752 2.788623 4.671337 4.133444 5.313107 5.407746 6.014334 2.383484 3.573254 1.775831 0.000000 9.758668 7.068455 6.770006 4.979828 2.611546 4.301835 5.440692 4.617407 4.469492 3.960985 2.136250 6.167628 1.095189 6.579765 6.962770 7.636169 5.109616 2.167026 3.985429 6.249724 7.973044 8.260632 5.246301 4.529585 4.551557 2.491940 3.061479 0.000000 9.117067 7.167238 7.287245 5.290296 2.623509 5.205715 5.828794 5.934441 4.920421 3.941175 2.139578 6.196856 1.095252 6.544880 6.766019 7.349952 6.253900 2.168170 5.028140 6.471426 7.553854 7.807753 6.610757 4.157043 4.491245 3.056400 2.498862 1.762841 0.000000 4.876553 5.761322 5.039241 5.007794 4.487315 4.153661 2.668380 6.110199 2.991963 3.083130 5.174491 2.146423 6.628300 3.394144 1.083472 3.871061 4.998328 7.613076 5.030845 4.663575 2.145369 3.381428 6.088056 2.718535 3.023201 5.190974 4.962049 6.997856 6.850078 0.000000 2.859348 2.345415 3.650320 3.717239 6.631075 6.731683 4.579764 8.917521 5.544333 5.868998 6.105766 3.417182 7.384159 2.152702 3.868812 1.081157 7.074109 7.395223 7.990969 2.706065 3.398699 2.147877 8.416316 5.078484 6.655884 5.807135 5.359076 8.146135 7.837896 4.952203 0.000000 8.270964 5.284294 3.333628 3.882197 4.773728 2.161448 2.597452 3.320807 2.791048 4.270356 4.878525 3.875770 5.954411 4.465307 4.928714 5.821426 1.075670 6.568918 3.247752 4.072919 6.180601 6.544095 2.234907 4.865342 4.775878 4.005363 5.420794 5.755887 6.819304 4.969793 6.469893 0.000000 9.308704 5.693539 5.903102 3.946642 4.101303 5.320340 5.726970 6.111123 5.243582 5.103075 2.788802 6.211666 2.180589 6.068028 7.287418 7.003993 5.763565 1.094842 5.574675 5.294766 8.090077 7.949319 6.204640 5.306839 6.033438 2.581756 3.156610 2.525774 3.084061 7.679841 7.192041 5.994774 0.000000 10.272981 7.210109 7.556123 5.504650 4.567762 6.413295 7.010699 6.949650 6.331111 5.814895 3.472630 7.435638 2.174737 7.402252 8.326314 8.225897 7.057803 1.093384 6.372004 6.830775 9.073827 9.013794 7.339042 6.009339 6.585826 3.767728 3.789406 2.510639 2.509348 8.621215 8.441325 7.456311 1.767420 0.000000 8.625536 5.808719 6.485757 4.326509 4.108427 6.075349 6.094260 7.162033 5.631574 5.085937 2.789104 6.236087 2.181297 6.024062 7.094905 6.683350 6.799946 1.094963 6.364547 5.548995 7.671205 7.470322 7.397224 4.988823 5.987103 3.128408 2.608318 3.083809 2.530715 7.541770 6.832763 7.022392 1.769108 1.767451 0.000000 9.327030 7.661008 6.521438 5.648547 2.487932 2.159944 4.060839 2.126828 2.829351 2.689793 3.611569 5.130647 4.189412 6.220342 5.537007 7.403540 3.253860 5.565519 1.076546 6.402354 6.837835 7.656363 3.201801 3.776374 2.473116 3.685084 4.475526 3.708379 4.508926 5.050856 8.271048 4.230354 5.653674 6.179457 6.210808 0.000000 2.875269 6.021941 6.020249 6.040084 6.265596 6.466104 4.587164 8.525936 5.162351 5.012642 6.668174 3.410114 8.086161 3.872763 2.148496 3.401691 7.250959 8.843130 7.407382 5.376809 1.082846 2.153459 8.440423 4.204901 5.075794 6.792019 6.079022 8.700822 8.176677 2.473184 4.292314 7.033879 8.989802 9.864244 8.477588 7.356790 0.000000 10.899192 7.828646 5.967248 6.165902 5.776720 3.249897 4.993955 2.159810 4.584996 5.710708 6.093871 6.381133 6.674586 7.117283 7.265774 8.494190 2.194689 7.403073 3.174263 6.671045 8.615121 9.146616 1.079120 6.630327 5.923867 5.354522 6.974160 6.028985 7.504307 7.028534 9.161604 2.754345 6.840930 8.009741 8.174338 4.186168 9.357548 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3306736 0.1384992 0.1325788 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= 604 RedAO= T EigKep= 1.60D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.00D-07 NBFU= 602 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= 622 619 619 621 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21640767861 -1580.21640768 1 1.574850428984e+03 -7.997358595144e+03 2.701415671329e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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. PT760.300S Sun Dec 12 18:04:17 2021 GINC-BELVIS23 PAULAPLA 12-Dec-2021 0 Wavefunction triflumizole_E CONF63 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2164077 RMSD=4.896e-09 Dipole=-1.1799043,1.4405683,-0.2311599 Quadrupole=-16.5530292,7.7045696,8.8484596,0.4010042,9.8349006,-2.9716439 PG=C01[X(C15H15Cl1F3N3O1)] 0 -5.2537204691 1.3450739476 -0.1170486008 0 -1.9054248748 -1.7929435473 2.2921071243 0 -0.7991874947 -2.695907164 0.6592229074 0 0.0638950808 -1.0416658642 1.774835075 0 2.4663412303 1.9564640161 0.0768418511 0 2.5548513016 -0.5327495118 -1.4033998648 0 0.2939954555 -0.5854325906 -1.0728577569 0 4.677709445 -0.8769903307 -1.9713946744 0 1.3444246083 0.1297462902 -1.1170593477 0 1.4468975567 1.6274781247 -0.8475938533 0 2.2148019169 1.4795457434 1.4110693791 0 -0.9823058258 -0.0731997779 -0.824706824 0 3.3377573706 1.9590063056 2.3115944701 0 -1.7217107167 -0.5342179534 0.2829918327 0 -1.6027602263 0.8113570356 -1.7166743306 0 -3.025041734 -0.0937646041 0.5034544021 0 2.7329683989 -1.9138951214 -1.4652391326 0 3.1500906891 1.4770662088 3.7518597313 0 3.7750940108 0.0345026821 -1.7211881744 0 -1.0975638265 -1.5078122046 1.2447960606 0 -2.9054770239 1.2471161048 -1.5084504486 0 -3.6032693801 0.7932160927 -0.3949122434 0 4.0357633975 -2.0992990729 -1.8086900235 0 0.4738262285 1.9848045863 -0.4987952196 0 1.6851867204 2.144552952 -1.7807089032 0 2.1670686611 0.383453803 1.4112682967 0 1.2431030745 1.8608126208 1.7537217895 0 4.2885987074 1.5911801766 1.9115396442 0 3.3751409201 3.0531657072 2.2800499859 0 -1.0535039832 1.1500004678 -2.5870470649 0 -3.5811926379 -0.4399750128 1.3635330007 0 1.9283132635 -2.5960610821 -1.2548938447 0 3.1332960755 0.3836626933 3.8054007489 0 3.9651504243 1.829426516 4.3898314764 0 2.2107881898 1.8470442489 4.1758531888 0 3.9266367084 1.1000333829 -1.7463061702 0 -3.3682962685 1.9333556229 -2.2066118398 0 4.5581292877 -3.0333514226 -1.9471798194 Gaussian 16 12-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF63 #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 triflumizole_E CONF63 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 35 19 19 19 16 14 14 14 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 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 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 2 2 2 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 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 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 627 A 604 A 604 965 627 89 89 2140.9190106929 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409091087 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.182882 0.000000 6.064239 2.169197 0.000000 6.128033 2.170302 2.173940 0.000000 7.746660 6.170721 5.713791 4.200442 0.000000 8.133555 5.927809 4.492576 4.070017 2.897436 0.000000 5.951267 4.197442 2.940962 2.893173 3.535836 2.285498 0.000000 10.344538 7.896460 6.342319 5.945472 4.136893 2.224331 4.484342 0.000000 6.783256 5.087305 3.966682 3.372687 2.453772 1.409264 1.271549 3.585275 0.000000 6.746238 5.726698 5.099711 3.989255 1.414948 2.490595 2.505374 4.239509 1.525226 0.000000 7.624438 5.334949 5.204211 3.333952 1.439057 3.476522 3.758128 4.802108 2.995154 2.390214 0.000000 4.556014 3.677526 3.018969 2.964807 4.101889 3.613524 1.397464 5.830673 2.353791 2.965444 4.198954 0.000000 8.949230 6.447361 6.443048 4.473289 2.398644 4.541252 5.214707 5.308705 4.367520 3.696719 1.517187 5.712197 0.000000 4.020804 2.377958 2.380231 2.381489 4.877066 4.597054 2.429819 6.793551 3.435430 3.998904 4.563325 1.409345 5.994132 0.000000 4.021588 4.790023 4.311788 4.289764 4.591901 4.380696 2.441967 6.508433 3.083834 3.274411 4.980265 1.401075 6.477095 2.413169 0.000000 2.724388 2.709249 3.427803 3.472241 5.877136 5.913037 3.707089 8.128388 4.665647 4.978579 5.545722 2.436638 6.925926 1.393296 2.787670 0.000000 8.730733 5.970509 4.195355 4.287519 4.174779 1.393956 2.804882 2.261279 2.495146 3.817956 4.478514 4.195438 5.443308 4.980360 5.127257 6.351638 0.000000 9.252563 6.195327 6.524945 4.447161 3.768699 5.565103 5.974034 6.374233 5.364893 4.906981 2.520728 6.358065 1.530310 6.309735 7.275825 7.152056 6.236243 0.000000 9.263388 7.191272 5.834856 5.210884 2.939333 1.382663 3.594816 1.306957 2.506431 2.953174 3.785987 4.842327 4.489801 5.878354 5.433676 7.155930 2.224363 5.694372 0.000000 5.221802 1.353071 1.357753 1.359125 5.105560 4.615607 2.856351 6.640452 3.771375 4.547793 4.463600 2.520762 5.729656 1.504165 3.795270 2.502856 4.709795 5.765192 5.909196 0.000000 2.731271 4.968531 4.968168 4.983539 5.645596 5.744053 3.712762 7.888654 4.411731 4.418662 5.898718 2.430911 7.353741 2.789932 1.389357 2.420747 6.464203 8.024565 6.793064 4.294013 0.000000 1.762312 4.097679 4.598702 4.639255 6.198054 6.379474 4.189147 8.593573 5.043943 5.138589 6.130463 2.793716 7.540696 2.400395 2.397795 1.388576 6.972945 7.954322 7.534912 3.776498 1.390290 0.000000 10.050864 7.225518 5.461070 5.453071 4.739993 2.193499 4.102934 1.390182 3.562345 4.638405 5.146929 5.500393 5.825272 6.322430 6.346128 7.695658 1.360003 6.670421 2.151445 6.002057 7.711644 8.289767 0.000000 5.775792 5.265107 4.987046 3.807488 2.074193 3.389256 2.639698 5.294436 2.140428 1.093714 2.633223 2.542031 4.012612 3.431770 2.678137 4.191304 4.608427 5.048590 4.024462 4.208058 3.603232 4.248927 5.575224 0.000000 7.180206 6.707026 5.962838 5.042070 2.023876 2.840181 3.144724 4.256909 2.148487 1.093093 3.303055 3.598317 4.417280 4.800169 3.548536 5.693305 4.203376 5.762013 2.970449 5.498832 4.685479 5.631546 4.851420 1.770937 0.000000 7.637315 4.700828 4.341280 2.566415 2.084375 2.985324 3.258531 4.397095 2.670871 2.677443 1.097131 3.889303 2.159506 4.151835 4.917188 5.292436 3.724560 2.764180 3.538332 3.776563 5.916197 6.060280 4.474842 3.013260 3.677281 0.000000 6.780449 4.853145 5.112003 3.132947 2.077832 4.173397 3.856744 5.759217 3.353840 2.619699 1.098624 3.916777 2.169894 4.085259 4.609115 4.858045 5.179752 2.788623 4.671337 4.133444 5.313107 5.407746 6.014334 2.383484 3.573254 1.775831 0.000000 9.758668 7.068455 6.770006 4.979828 2.611546 4.301835 5.440692 4.617407 4.469492 3.960985 2.136250 6.167628 1.095189 6.579765 6.962770 7.636169 5.109616 2.167026 3.985429 6.249724 7.973044 8.260632 5.246301 4.529585 4.551557 2.491940 3.061479 0.000000 9.117067 7.167238 7.287245 5.290296 2.623509 5.205715 5.828794 5.934441 4.920421 3.941175 2.139578 6.196856 1.095252 6.544880 6.766019 7.349952 6.253900 2.168170 5.028140 6.471426 7.553854 7.807753 6.610757 4.157043 4.491245 3.056400 2.498862 1.762841 0.000000 4.876553 5.761322 5.039241 5.007794 4.487315 4.153661 2.668380 6.110199 2.991963 3.083130 5.174491 2.146423 6.628300 3.394144 1.083472 3.871061 4.998328 7.613076 5.030845 4.663575 2.145369 3.381428 6.088056 2.718535 3.023201 5.190974 4.962049 6.997856 6.850078 0.000000 2.859348 2.345415 3.650320 3.717239 6.631075 6.731683 4.579764 8.917521 5.544333 5.868998 6.105766 3.417182 7.384159 2.152702 3.868812 1.081157 7.074109 7.395223 7.990969 2.706065 3.398699 2.147877 8.416316 5.078484 6.655884 5.807135 5.359076 8.146135 7.837896 4.952203 0.000000 8.270964 5.284294 3.333628 3.882197 4.773728 2.161448 2.597452 3.320807 2.791048 4.270356 4.878525 3.875770 5.954411 4.465307 4.928714 5.821426 1.075670 6.568918 3.247752 4.072919 6.180601 6.544095 2.234907 4.865342 4.775878 4.005363 5.420794 5.755887 6.819304 4.969793 6.469893 0.000000 9.308704 5.693539 5.903102 3.946642 4.101303 5.320340 5.726970 6.111123 5.243582 5.103075 2.788802 6.211666 2.180589 6.068028 7.287418 7.003993 5.763565 1.094842 5.574675 5.294766 8.090077 7.949319 6.204640 5.306839 6.033438 2.581756 3.156610 2.525774 3.084061 7.679841 7.192041 5.994774 0.000000 10.272981 7.210109 7.556123 5.504650 4.567762 6.413295 7.010699 6.949650 6.331111 5.814895 3.472630 7.435638 2.174737 7.402252 8.326314 8.225897 7.057803 1.093384 6.372004 6.830775 9.073827 9.013794 7.339042 6.009339 6.585826 3.767728 3.789406 2.510639 2.509348 8.621215 8.441325 7.456311 1.767420 0.000000 8.625536 5.808719 6.485757 4.326509 4.108427 6.075349 6.094260 7.162033 5.631574 5.085937 2.789104 6.236087 2.181297 6.024062 7.094905 6.683350 6.799946 1.094963 6.364547 5.548995 7.671205 7.470322 7.397224 4.988823 5.987103 3.128408 2.608318 3.083809 2.530715 7.541770 6.832763 7.022392 1.769108 1.767451 0.000000 9.327030 7.661008 6.521438 5.648547 2.487932 2.159944 4.060839 2.126828 2.829351 2.689793 3.611569 5.130647 4.189412 6.220342 5.537007 7.403540 3.253860 5.565519 1.076546 6.402354 6.837835 7.656363 3.201801 3.776374 2.473116 3.685084 4.475526 3.708379 4.508926 5.050856 8.271048 4.230354 5.653674 6.179457 6.210808 0.000000 2.875269 6.021941 6.020249 6.040084 6.265596 6.466104 4.587164 8.525936 5.162351 5.012642 6.668174 3.410114 8.086161 3.872763 2.148496 3.401691 7.250959 8.843130 7.407382 5.376809 1.082846 2.153459 8.440423 4.204901 5.075794 6.792019 6.079022 8.700822 8.176677 2.473184 4.292314 7.033879 8.989802 9.864244 8.477588 7.356790 0.000000 10.899192 7.828646 5.967248 6.165902 5.776720 3.249897 4.993955 2.159810 4.584996 5.710708 6.093871 6.381133 6.674586 7.117283 7.265774 8.494190 2.194689 7.403073 3.174263 6.671045 8.615121 9.146616 1.079120 6.630327 5.923867 5.354522 6.974160 6.028985 7.504307 7.028534 9.161604 2.754345 6.840930 8.009741 8.174338 4.186168 9.357548 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3306736 0.1384992 0.1325788 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= 604 RedAO= T EigKep= 1.60D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.00D-07 NBFU= 602 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= 622 619 619 621 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21640767861 -1580.21640768 1 1.574850428984e+03 -7.997358595144e+03 2.701415671329e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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 3.9163 316.58 0.2051 0.000 89 90 0.67573 -1580.07248503 2 Singlet-A 4.2952 288.66 0.0261 0.000 88 90 0.69022 89 90 0.10603 3 Singlet-A 4.5859 270.36 0.0248 0.000 85 90 -0.11203 86 90 0.15803 86 92 -0.10719 88 91 -0.12527 89 91 0.64176 4 Singlet-A 4.9808 248.93 0.2804 0.000 87 90 0.66245 89 90 0.10346 89 92 -0.15165 5 Singlet-A 5.0481 245.61 0.0305 0.000 88 91 0.67444 89 91 0.16051 6 Singlet-A 5.1696 239.84 0.2405 0.000 85 90 0.41966 86 90 0.19106 89 92 0.50163 7 Singlet-A 5.2549 235.94 0.0044 0.000 84 90 0.41715 85 90 0.20173 86 90 0.37906 87 90 -0.10010 89 92 -0.30072 8 Singlet-A 5.3882 230.10 0.0876 0.000 84 90 -0.40014 85 90 -0.15361 86 90 0.47085 87 91 0.13446 88 92 0.18014 89 91 -0.10352 9 Singlet-A 5.4509 227.46 0.0816 0.000 84 90 0.10961 86 90 -0.11391 88 92 0.66487 89 92 0.12842 10 Singlet-A 5.5137 224.86 0.0425 0.000 84 90 -0.31566 85 90 0.44794 86 90 -0.13282 86 91 -0.17132 87 90 -0.13141 89 91 0.11660 89 92 -0.26037 PT28871.400S Sun Dec 12 18:34:29 2021 GINC-BELVIS23 PAULAPLA 12-Dec-2021 0 Electronic spectrum triflumizole_E CONF63 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2164077 RMSD=4.284e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.2537204691 1.3450739476 -0.1170486008 0 -1.9054248748 -1.7929435473 2.2921071243 0 -0.7991874947 -2.695907164 0.6592229074 0 0.0638950808 -1.0416658642 1.774835075 0 2.4663412303 1.9564640161 0.0768418511 0 2.5548513016 -0.5327495118 -1.4033998648 0 0.2939954555 -0.5854325906 -1.0728577569 0 4.677709445 -0.8769903307 -1.9713946744 0 1.3444246083 0.1297462902 -1.1170593477 0 1.4468975567 1.6274781247 -0.8475938533 0 2.2148019169 1.4795457434 1.4110693791 0 -0.9823058258 -0.0731997779 -0.824706824 0 3.3377573706 1.9590063056 2.3115944701 0 -1.7217107167 -0.5342179534 0.2829918327 0 -1.6027602263 0.8113570356 -1.7166743306 0 -3.025041734 -0.0937646041 0.5034544021 0 2.7329683989 -1.9138951214 -1.4652391326 0 3.1500906891 1.4770662088 3.7518597313 0 3.7750940108 0.0345026821 -1.7211881744 0 -1.0975638265 -1.5078122046 1.2447960606 0 -2.9054770239 1.2471161048 -1.5084504486 0 -3.6032693801 0.7932160927 -0.3949122434 0 4.0357633975 -2.0992990729 -1.8086900235 0 0.4738262285 1.9848045863 -0.4987952196 0 1.6851867204 2.144552952 -1.7807089032 0 2.1670686611 0.383453803 1.4112682967 0 1.2431030745 1.8608126208 1.7537217895 0 4.2885987074 1.5911801766 1.9115396442 0 3.3751409201 3.0531657072 2.2800499859 0 -1.0535039832 1.1500004678 -2.5870470649 0 -3.5811926379 -0.4399750128 1.3635330007 0 1.9283132635 -2.5960610821 -1.2548938447 0 3.1332960755 0.3836626933 3.8054007489 0 3.9651504243 1.829426516 4.3898314764 0 2.2107881898 1.8470442489 4.1758531888 0 3.9266367084 1.1000333829 -1.7463061702 0 -3.3682962685 1.9333556229 -2.2066118398 0 4.5581292877 -3.0333514226 -1.9471798194 Gaussian 16 12-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF63 #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 triflumizole_E CONF63 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 35 19 19 19 16 14 14 14 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 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 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 2 2 2 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 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 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 1178 A 1040 A 1040 1516 1178 89 89 2140.9190106929 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0409091087 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.182882 0.000000 6.064239 2.169197 0.000000 6.128033 2.170302 2.173940 0.000000 7.746660 6.170721 5.713791 4.200442 0.000000 8.133555 5.927809 4.492576 4.070017 2.897436 0.000000 5.951267 4.197442 2.940962 2.893173 3.535836 2.285498 0.000000 10.344538 7.896460 6.342319 5.945472 4.136893 2.224331 4.484342 0.000000 6.783256 5.087305 3.966682 3.372687 2.453772 1.409264 1.271549 3.585275 0.000000 6.746238 5.726698 5.099711 3.989255 1.414948 2.490595 2.505374 4.239509 1.525226 0.000000 7.624438 5.334949 5.204211 3.333952 1.439057 3.476522 3.758128 4.802108 2.995154 2.390214 0.000000 4.556014 3.677526 3.018969 2.964807 4.101889 3.613524 1.397464 5.830673 2.353791 2.965444 4.198954 0.000000 8.949230 6.447361 6.443048 4.473289 2.398644 4.541252 5.214707 5.308705 4.367520 3.696719 1.517187 5.712197 0.000000 4.020804 2.377958 2.380231 2.381489 4.877066 4.597054 2.429819 6.793551 3.435430 3.998904 4.563325 1.409345 5.994132 0.000000 4.021588 4.790023 4.311788 4.289764 4.591901 4.380696 2.441967 6.508433 3.083834 3.274411 4.980265 1.401075 6.477095 2.413169 0.000000 2.724388 2.709249 3.427803 3.472241 5.877136 5.913037 3.707089 8.128388 4.665647 4.978579 5.545722 2.436638 6.925926 1.393296 2.787670 0.000000 8.730733 5.970509 4.195355 4.287519 4.174779 1.393956 2.804882 2.261279 2.495146 3.817956 4.478514 4.195438 5.443308 4.980360 5.127257 6.351638 0.000000 9.252563 6.195327 6.524945 4.447161 3.768699 5.565103 5.974034 6.374233 5.364893 4.906981 2.520728 6.358065 1.530310 6.309735 7.275825 7.152056 6.236243 0.000000 9.263388 7.191272 5.834856 5.210884 2.939333 1.382663 3.594816 1.306957 2.506431 2.953174 3.785987 4.842327 4.489801 5.878354 5.433676 7.155930 2.224363 5.694372 0.000000 5.221802 1.353071 1.357753 1.359125 5.105560 4.615607 2.856351 6.640452 3.771375 4.547793 4.463600 2.520762 5.729656 1.504165 3.795270 2.502856 4.709795 5.765192 5.909196 0.000000 2.731271 4.968531 4.968168 4.983539 5.645596 5.744053 3.712762 7.888654 4.411731 4.418662 5.898718 2.430911 7.353741 2.789932 1.389357 2.420747 6.464203 8.024565 6.793064 4.294013 0.000000 1.762312 4.097679 4.598702 4.639255 6.198054 6.379474 4.189147 8.593573 5.043943 5.138589 6.130463 2.793716 7.540696 2.400395 2.397795 1.388576 6.972945 7.954322 7.534912 3.776498 1.390290 0.000000 10.050864 7.225518 5.461070 5.453071 4.739993 2.193499 4.102934 1.390182 3.562345 4.638405 5.146929 5.500393 5.825272 6.322430 6.346128 7.695658 1.360003 6.670421 2.151445 6.002057 7.711644 8.289767 0.000000 5.775792 5.265107 4.987046 3.807488 2.074193 3.389256 2.639698 5.294436 2.140428 1.093714 2.633223 2.542031 4.012612 3.431770 2.678137 4.191304 4.608427 5.048590 4.024462 4.208058 3.603232 4.248927 5.575224 0.000000 7.180206 6.707026 5.962838 5.042070 2.023876 2.840181 3.144724 4.256909 2.148487 1.093093 3.303055 3.598317 4.417280 4.800169 3.548536 5.693305 4.203376 5.762013 2.970449 5.498832 4.685479 5.631546 4.851420 1.770937 0.000000 7.637315 4.700828 4.341280 2.566415 2.084375 2.985324 3.258531 4.397095 2.670871 2.677443 1.097131 3.889303 2.159506 4.151835 4.917188 5.292436 3.724560 2.764180 3.538332 3.776563 5.916197 6.060280 4.474842 3.013260 3.677281 0.000000 6.780449 4.853145 5.112003 3.132947 2.077832 4.173397 3.856744 5.759217 3.353840 2.619699 1.098624 3.916777 2.169894 4.085259 4.609115 4.858045 5.179752 2.788623 4.671337 4.133444 5.313107 5.407746 6.014334 2.383484 3.573254 1.775831 0.000000 9.758668 7.068455 6.770006 4.979828 2.611546 4.301835 5.440692 4.617407 4.469492 3.960985 2.136250 6.167628 1.095189 6.579765 6.962770 7.636169 5.109616 2.167026 3.985429 6.249724 7.973044 8.260632 5.246301 4.529585 4.551557 2.491940 3.061479 0.000000 9.117067 7.167238 7.287245 5.290296 2.623509 5.205715 5.828794 5.934441 4.920421 3.941175 2.139578 6.196856 1.095252 6.544880 6.766019 7.349952 6.253900 2.168170 5.028140 6.471426 7.553854 7.807753 6.610757 4.157043 4.491245 3.056400 2.498862 1.762841 0.000000 4.876553 5.761322 5.039241 5.007794 4.487315 4.153661 2.668380 6.110199 2.991963 3.083130 5.174491 2.146423 6.628300 3.394144 1.083472 3.871061 4.998328 7.613076 5.030845 4.663575 2.145369 3.381428 6.088056 2.718535 3.023201 5.190974 4.962049 6.997856 6.850078 0.000000 2.859348 2.345415 3.650320 3.717239 6.631075 6.731683 4.579764 8.917521 5.544333 5.868998 6.105766 3.417182 7.384159 2.152702 3.868812 1.081157 7.074109 7.395223 7.990969 2.706065 3.398699 2.147877 8.416316 5.078484 6.655884 5.807135 5.359076 8.146135 7.837896 4.952203 0.000000 8.270964 5.284294 3.333628 3.882197 4.773728 2.161448 2.597452 3.320807 2.791048 4.270356 4.878525 3.875770 5.954411 4.465307 4.928714 5.821426 1.075670 6.568918 3.247752 4.072919 6.180601 6.544095 2.234907 4.865342 4.775878 4.005363 5.420794 5.755887 6.819304 4.969793 6.469893 0.000000 9.308704 5.693539 5.903102 3.946642 4.101303 5.320340 5.726970 6.111123 5.243582 5.103075 2.788802 6.211666 2.180589 6.068028 7.287418 7.003993 5.763565 1.094842 5.574675 5.294766 8.090077 7.949319 6.204640 5.306839 6.033438 2.581756 3.156610 2.525774 3.084061 7.679841 7.192041 5.994774 0.000000 10.272981 7.210109 7.556123 5.504650 4.567762 6.413295 7.010699 6.949650 6.331111 5.814895 3.472630 7.435638 2.174737 7.402252 8.326314 8.225897 7.057803 1.093384 6.372004 6.830775 9.073827 9.013794 7.339042 6.009339 6.585826 3.767728 3.789406 2.510639 2.509348 8.621215 8.441325 7.456311 1.767420 0.000000 8.625536 5.808719 6.485757 4.326509 4.108427 6.075349 6.094260 7.162033 5.631574 5.085937 2.789104 6.236087 2.181297 6.024062 7.094905 6.683350 6.799946 1.094963 6.364547 5.548995 7.671205 7.470322 7.397224 4.988823 5.987103 3.128408 2.608318 3.083809 2.530715 7.541770 6.832763 7.022392 1.769108 1.767451 0.000000 9.327030 7.661008 6.521438 5.648547 2.487932 2.159944 4.060839 2.126828 2.829351 2.689793 3.611569 5.130647 4.189412 6.220342 5.537007 7.403540 3.253860 5.565519 1.076546 6.402354 6.837835 7.656363 3.201801 3.776374 2.473116 3.685084 4.475526 3.708379 4.508926 5.050856 8.271048 4.230354 5.653674 6.179457 6.210808 0.000000 2.875269 6.021941 6.020249 6.040084 6.265596 6.466104 4.587164 8.525936 5.162351 5.012642 6.668174 3.410114 8.086161 3.872763 2.148496 3.401691 7.250959 8.843130 7.407382 5.376809 1.082846 2.153459 8.440423 4.204901 5.075794 6.792019 6.079022 8.700822 8.176677 2.473184 4.292314 7.033879 8.989802 9.864244 8.477588 7.356790 0.000000 10.899192 7.828646 5.967248 6.165902 5.776720 3.249897 4.993955 2.159810 4.584996 5.710708 6.093871 6.381133 6.674586 7.117283 7.265774 8.494190 2.194689 7.403073 3.174263 6.671045 8.615121 9.146616 1.079120 6.630327 5.923867 5.354522 6.974160 6.028985 7.504307 7.028534 9.161604 2.754345 6.840930 8.009741 8.174338 4.186168 9.357548 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3306736 0.1384992 0.1325788 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= 1040 RedAO= T EigKep= 1.11D-06 NBF= 1040 NBsUse= 1037 1.00D-06 EigRej= 8.56D-07 NBFU= 1037 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= 1149 1142 1143 1143 1149 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.22063465454 -1580.29653153433 -0.075896879794 -1580.29648154695 0.000049987378 -1580.29712570843 -0.000644161473 -1580.29716558557 -0.000039877142 -1580.29716940200 -0.000003816428 -1580.29717063215 -0.000001230157 -1580.29717066981 -0.000000037656 -1580.29717067839 -0.000000008576 -1580.29717067859 -0.000000000201 -1580.29717067889 -0.000000000304 -1580.29717067893 -0.000000000042 -1580.29717067876 0.000000000176 -1580.29717068 13 1.574466403501e+03 -7.997551719606e+03 2.701912058274e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772068769 LenY= 3770679907 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. PT34855.600S Sun Dec 12 19:10:52 2021 GINC-BELVIS23 PAULAPLA 12-Dec-2021 0 Single Point triflumizole_E CONF63 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2971707 RMSD=1.448e-09 Dipole=-1.0738675,1.4152063,-0.2267579 Quadrupole=-16.4415532,7.7561882,8.685365,0.8041212,9.6236356,-2.8700672 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.2537204691 1.3450739476 -0.1170486008 0 -1.9054248748 -1.7929435473 2.2921071243 0 -0.7991874947 -2.695907164 0.6592229074 0 0.0638950808 -1.0416658642 1.774835075 0 2.4663412303 1.9564640161 0.0768418511 0 2.5548513016 -0.5327495118 -1.4033998648 0 0.2939954555 -0.5854325906 -1.0728577569 0 4.677709445 -0.8769903307 -1.9713946744 0 1.3444246083 0.1297462902 -1.1170593477 0 1.4468975567 1.6274781247 -0.8475938533 0 2.2148019169 1.4795457434 1.4110693791 0 -0.9823058258 -0.0731997779 -0.824706824 0 3.3377573706 1.9590063056 2.3115944701 0 -1.7217107167 -0.5342179534 0.2829918327 0 -1.6027602263 0.8113570356 -1.7166743306 0 -3.025041734 -0.0937646041 0.5034544021 0 2.7329683989 -1.9138951214 -1.4652391326 0 3.1500906891 1.4770662088 3.7518597313 0 3.7750940108 0.0345026821 -1.7211881744 0 -1.0975638265 -1.5078122046 1.2447960606 0 -2.9054770239 1.2471161048 -1.5084504486 0 -3.6032693801 0.7932160927 -0.3949122434 0 4.0357633975 -2.0992990729 -1.8086900235 0 0.4738262285 1.9848045863 -0.4987952196 0 1.6851867204 2.144552952 -1.7807089032 0 2.1670686611 0.383453803 1.4112682967 0 1.2431030745 1.8608126208 1.7537217895 0 4.2885987074 1.5911801766 1.9115396442 0 3.3751409201 3.0531657072 2.2800499859 0 -1.0535039832 1.1500004678 -2.5870470649 0 -3.5811926379 -0.4399750128 1.3635330007 0 1.9283132635 -2.5960610821 -1.2548938447 0 3.1332960755 0.3836626933 3.8054007489 0 3.9651504243 1.829426516 4.3898314764 0 2.2107881898 1.8470442489 4.1758531888 0 3.9266367084 1.1000333829 -1.7463061702 0 -3.3682962685 1.9333556229 -2.2066118398 0 4.5581292877 -3.0333514226 -1.9471798194