Gaussian 16 GINC-DEPAZ15 PAULAPLA Optimization triflumizole_E CONF45 water 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=Water) 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-2950813/Gau-19872.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950813/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF45/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF45 water 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 1.7292 1.3361 1.3379 1.3403 1.3974 1.4187 1.3971 1.3815 1.3682 1.2657 1.3871 1.297 1.3765 1.5153 1.0956 1.0935 1.5118 1.0978 1.0971 1.401 1.3932 1.5218 1.0934 1.0925 1.3869 1.4985 1.3833 1.0822 1.3845 1.0806 1.3535 1.0756 1.0905 1.0922 1.0898 1.0764 1.3839 1.0811 1.078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 113.7005 125.5248 127.8475 106.5715 123.0781 105.5959 116.4308 116.2753 127.2881 112.6326 111.6455 107.7766 108.7281 108.9768 106.888 109.1848 110.8892 109.8473 109.0575 110.8378 107.0096 119.7389 121.4196 118.6326 113.3681 109.7252 106.9989 110.4181 109.8002 106.2314 120.4621 119.5901 119.9477 121.1095 119.5123 119.3687 119.5696 120.9217 119.5083 105.3504 122.2985 132.3411 110.9051 111.1518 112.0509 107.5592 107.4278 107.5357 111.7541 123.2454 124.9626 106.677 106.5977 112.1079 106.8676 112.1152 112.0909 119.3053 119.824 120.8708 119.3322 119.7667 120.9001 110.7212 121.7167 127.5621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -70.1674 52.4968 169.5905 172.1394 51.9521 -66.124 -15.9113 163.2778 160.9902 -19.8207 177.6511 -3.3733 0.2035 179.1791 -177.0212 0.8366 0.3481 178.2059 -179.3574 1.5565 -122.1645 63.1594 -0.7359 -178.5497 0.8727 -179.0871 -42.9796 -167.266 76.569 136.1077 11.8212 -104.3437 -63.5459 60.4167 175.2587 57.7606 -178.2768 -63.4348 175.3182 -60.7192 54.1229 -176.5737 3.5652 -1.7496 178.3894 175.873 -3.0044 1.1396 -177.7378 -174.5418 -54.9337 65.4165 61.8742 -178.5177 -58.1676 -54.9349 64.6732 -174.9766 1.1927 -179.0395 -178.9468 0.8211 178.3642 -61.674 58.5215 -1.4976 118.4643 -121.3403 0.0271 179.9806 178.9061 -1.1404 179.641 0.0066 -0.1302 -179.7645 -0.6601 179.2967 -179.4887 0.4682 179.7515 -0.6157 -0.2015 179.4313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2165.8901571996 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= 1.56D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.06D-07 NBFU= 602 Berny optimization. local minimum Step number 62 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00200 0.00295 0.00376 0.00495 0.00650 0.00895 0.00977 0.01271 0.01714 0.01869 0.01932 0.02117 0.02243 0.02272 0.02299 0.02318 0.02337 0.02347 0.02517 0.02556 0.02847 0.03574 0.03637 0.04092 0.04936 0.05085 0.05428 0.05526 0.05612 0.05928 0.06910 0.08138 0.08435 0.10320 0.10645 0.11784 0.11911 0.12104 0.13306 0.14113 0.14737 0.14877 0.15577 0.15877 0.15931 0.15964 0.16020 0.16058 0.16290 0.17499 0.19946 0.20145 0.21627 0.22312 0.22905 0.23154 0.23877 0.24146 0.24834 0.25163 0.25434 0.25831 0.26659 0.28095 0.29436 0.29729 0.30082 0.30511 0.32039 0.33364 0.34005 0.34127 0.34282 0.34401 0.34553 0.34597 0.34715 0.34785 0.35089 0.35444 0.35885 0.36048 0.36242 0.36534 0.36684 0.37129 0.39306 0.40349 0.41712 0.43837 0.44851 0.45445 0.46411 0.46634 0.47268 0.47757 0.49177 0.49468 0.52230 0.53227 0.56462 0.57544 0.60498 0.63839 0.67012 0.82593 1.95536 -4.40364420e-06 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 3.33146 2.55667 2.56808 2.56858 2.67498 2.72517 2.66534 2.63420 2.60717 2.40608 2.64762 2.47428 2.63091 2.87964 2.06641 2.06509 2.86677 2.07228 2.07316 2.66094 2.64636 2.89282 2.07025 2.06970 2.63333 2.84048 2.62547 2.04698 2.62346 2.04287 2.56891 2.03247 2.06640 2.06922 2.06464 2.03327 2.62766 2.04566 2.03775 1.98241 2.19911 2.22466 1.85925 2.13719 1.84203 2.04077 2.02593 2.21627 1.97189 1.93726 1.86927 1.89320 1.90065 1.88964 1.89486 1.91356 1.90076 1.91995 1.94843 1.88608 2.09913 2.11309 2.06729 1.97227 1.90402 1.87221 1.92692 1.92080 1.86371 2.10801 2.09205 2.08306 2.11398 2.07510 2.09410 2.08029 2.10066 2.10223 1.84273 2.12422 2.31605 1.93688 1.93393 1.94350 1.88502 1.88312 1.87900 1.94925 2.13740 2.19626 1.85377 1.85534 1.96598 1.85266 1.96433 1.96291 2.08019 2.09737 2.10562 2.07972 2.08702 2.11644 1.93142 2.12152 2.23022 -1.18368 0.94737 3.00676 3.02689 0.92897 -1.13139 -0.29410 2.82667 2.82494 -0.33748 3.12371 -0.03645 0.00079 3.12381 -3.11485 0.00288 0.00771 3.12545 -3.13057 0.03444 -2.05769 1.17746 -0.01261 -3.12937 0.01316 -3.12262 -0.76736 -2.92294 1.30728 2.35099 0.19541 -1.85755 -1.11658 1.03390 3.04651 0.97737 3.12785 -1.14273 3.07111 -1.06160 0.95101 -3.07133 0.08269 -0.02086 3.13316 3.06329 -0.07492 0.01359 -3.12463 -3.07737 -0.98323 1.10770 1.06807 -3.12098 -1.03005 -0.98494 1.10920 -3.08306 0.01565 -3.12549 -3.13831 0.00374 3.07973 -1.10818 0.98344 -0.04961 2.04566 -2.14590 -0.00122 3.13699 3.13696 -0.00802 3.13794 -0.00283 -0.00412 3.13830 -0.00850 3.12683 -3.12859 0.00674 3.13807 -0.00435 -0.00013 3.14064 -0.00001 -0.00012 0.00006 -0.00006 -0.00006 0.00005 -0.00009 -0.00003 -0.00008 0.00005 -0.00000 -0.00011 -0.00003 -0.00002 0.00002 -0.00003 0.00003 0.00003 -0.00002 -0.00011 -0.00009 0.00000 -0.00001 -0.00001 0.00001 -0.00016 -0.00002 -0.00003 -0.00005 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00000 -0.00044 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00007 -0.00004 0.00005 0.00007 -0.00000 0.00001 0.00020 -0.00009 -0.00009 0.00001 -0.00004 -0.00001 0.00003 -0.00006 0.00003 0.00011 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-0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00021 -0.00013 -0.00015 -0.00025 -0.00012 -0.00030 -0.00017 0.00001 -0.00004 0.00005 -0.00001 -0.00004 -0.00002 -0.00008 -0.00005 0.00013 -0.00002 0.00007 -0.00002 0.00007 0.00005 -0.00004 -0.00002 0.00004 0.00003 0.00009 0.00018 0.00018 0.00024 0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00002 -0.00004 -0.00007 -0.00005 -0.00005 -0.00001 0.00004 0.00009 -0.00001 0.00002 -0.00010 -0.00007 -0.00007 -0.00007 -0.00007 -0.00004 -0.00003 -0.00004 -0.00006 -0.00005 -0.00006 0.00002 0.00003 -0.00003 -0.00002 -0.00027 -0.00029 -0.00030 -0.00022 -0.00024 -0.00026 0.00010 0.00002 0.00007 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00003 0.00006 0.00003 -0.00003 -0.00003 0.00004 0.00004 3.33145 2.55668 2.56807 2.56858 2.67499 2.72517 2.66536 2.63419 2.60714 2.40604 2.64758 2.47427 2.63090 2.87963 2.06641 2.06510 2.86676 2.07226 2.07316 2.66096 2.64635 2.89281 2.07024 2.06970 2.63331 2.84048 2.62546 2.04697 2.62345 2.04285 2.56891 2.03246 2.06639 2.06922 2.06464 2.03328 2.62767 2.04566 2.03776 1.98242 2.19910 2.22467 1.85924 2.13720 1.84202 2.04076 2.02597 2.21624 1.97191 1.93729 1.86932 1.89314 1.90061 1.88964 1.89487 1.91357 1.90079 1.91988 1.94846 1.88609 2.09907 2.11314 2.06730 1.97223 1.90402 1.87224 1.92693 1.92081 1.86371 2.10801 2.09206 2.08305 2.11396 2.07511 2.09411 2.08029 2.10065 2.10225 1.84274 2.12419 2.31606 1.93689 1.93392 1.94349 1.88503 1.88312 1.87900 1.94927 2.13736 2.19628 1.85373 1.85537 1.96600 1.85265 1.96435 1.96290 2.08020 2.09735 2.10563 2.07969 2.08704 2.11645 1.93141 2.12153 2.23023 -1.18365 0.94736 3.00678 3.02668 0.92884 -1.13154 -0.29435 2.82655 2.82464 -0.33764 3.12372 -0.03649 0.00084 3.12381 -3.11489 0.00287 0.00764 3.12539 -3.13044 0.03442 -2.05761 1.17744 -0.01254 -3.12933 0.01312 -3.12264 -0.76733 -2.92291 1.30737 2.35117 0.19559 -1.85731 -1.11656 1.03389 3.04652 0.97736 3.12780 -1.14275 3.07107 -1.06167 0.95096 -3.07138 0.08269 -0.02082 3.13325 3.06328 -0.07490 0.01349 -3.12470 -3.07745 -0.98330 1.10762 1.06803 -3.12101 -1.03009 -0.98500 1.10915 -3.08312 0.01567 -3.12546 -3.13834 0.00372 3.07947 -1.10847 0.98314 -0.04983 2.04542 -2.14616 -0.00112 3.13701 3.13703 -0.00802 3.13792 -0.00286 -0.00414 3.13827 -0.00851 3.12680 -3.12854 0.00677 3.13803 -0.00438 -0.00009 3.14068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000436 0.000052 0.000840 0.000211 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.725863e-08 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 1.7629 1.3529 1.359 1.3592 1.4155 1.4421 1.4104 1.394 1.3797 1.2732 1.4011 1.3093 1.3922 1.5238 1.0935 1.0928 1.517 1.0966 1.0971 1.4081 1.4004 1.5308 1.0955 1.0952 1.3935 1.5031 1.3893 1.0832 1.3883 1.081 1.3594 1.0755 1.0935 1.095 1.0926 1.076 1.3905 1.0825 1.0783 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 38 113.5837 125.9996 127.4635 106.5272 122.4521 105.5404 116.9273 116.0772 126.983 112.9809 110.9971 107.1013 108.4721 108.8991 108.2685 108.5677 109.6392 108.9054 110.0051 111.6368 108.0647 120.2711 121.0711 118.4468 113.003 109.0923 107.2696 110.4045 110.0539 106.7826 120.7799 119.8659 119.3504 121.1222 118.8947 119.9828 119.1921 120.3588 120.4491 105.5805 121.7087 132.6998 110.9753 110.8062 111.3543 108.0036 107.8946 107.6588 111.6839 122.4639 125.8364 106.2133 106.3034 112.6423 106.1494 112.5478 112.4666 119.1862 120.1706 120.6429 119.1591 119.5776 121.2633 110.6625 121.5544 127.7822 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 -67.8199 54.2802 172.2744 173.4279 53.2259 -64.8236 -16.8508 161.9561 161.8571 -19.336 178.9755 -2.0886 0.0453 178.9812 -178.4676 0.1653 0.442 179.0749 -179.3682 1.9734 -117.8969 67.4633 -0.7227 -179.2999 0.754 -178.9131 -43.9668 -167.4724 74.9016 134.7015 11.1959 -106.43 -63.9752 59.238 174.552 55.9991 179.2123 -65.4737 175.9617 -60.8251 54.4889 -175.9742 4.7379 -1.1953 179.5167 175.5137 -4.2926 0.7784 -179.028 -176.3206 -56.3352 63.4663 61.1959 -178.8187 -59.0173 -56.433 63.5524 -176.6461 0.8965 -179.0771 -179.812 0.2144 176.4558 -63.494 56.347 -2.8424 117.2079 -122.9511 -0.0698 179.7364 179.7345 -0.4593 179.7907 -0.1623 -0.2358 179.8112 -0.487 179.1541 -179.2552 0.3859 179.798 -0.2492 -0.0073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0428169607 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.145938 0.000000 6.022853 2.145050 0.000000 6.059455 2.145848 2.151029 0.000000 7.726691 6.311140 5.762566 4.368773 0.000000 8.051512 5.881079 4.425010 4.068622 2.829499 0.000000 5.894792 4.155470 2.882131 2.888805 3.535742 2.264585 0.000000 10.236786 7.854547 6.263149 5.964289 4.064925 2.206717 4.435291 0.000000 6.711630 5.064606 3.916962 3.391669 2.424611 1.397136 1.265729 3.556102 0.000000 6.665798 5.750364 5.071763 4.051247 1.397417 2.474396 2.494438 4.221978 1.515327 0.000000 7.686602 5.601368 5.372358 3.603504 1.418672 3.409477 3.815304 4.716778 2.986191 2.357783 0.000000 4.509669 3.644859 2.974110 2.950627 4.112698 3.580309 1.387111 5.771517 2.332941 2.941304 4.280990 0.000000 9.118316 6.725901 6.523762 4.692674 2.389054 4.295711 5.173823 4.984005 4.257610 3.664934 1.511753 5.761843 0.000000 3.983385 2.353293 2.354821 2.356404 4.941294 4.559779 2.411413 6.741497 3.415745 3.993691 4.721457 1.401012 6.143967 0.000000 3.981531 4.755634 4.264433 4.265894 4.538255 4.335732 2.424832 6.426038 3.043538 3.204721 4.990209 1.393170 6.491846 2.402992 0.000000 2.693048 2.694181 3.414813 3.435337 5.928029 5.866026 3.681115 8.065381 4.633110 4.953884 5.691459 2.420007 7.117193 1.386893 2.772097 0.000000 8.649355 5.832961 4.074508 4.172045 4.068612 1.381480 2.780876 2.246128 2.470522 3.778527 4.353074 4.158860 5.081764 4.907792 5.112401 6.278807 0.000000 10.147786 7.382451 6.791507 5.254854 2.956929 3.985547 5.443795 4.019953 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5.844558 1.075536 5.249190 3.246125 4.030665 6.260698 6.597258 2.233346 4.833245 4.813846 3.820440 5.408091 6.525986 6.017211 5.072691 6.473778 0.000000 11.194495 8.120169 7.686049 6.035814 3.962813 5.084836 6.590843 4.799774 5.591571 5.274417 3.487647 7.458045 2.176588 7.848051 8.318575 8.969144 5.529526 1.093492 4.617264 7.340994 9.386838 9.667486 5.343978 5.910472 5.817848 3.752273 4.329130 2.529006 2.493851 8.307908 9.434365 6.180743 0.000000 10.121228 6.757044 6.060205 4.639854 3.333993 3.655010 5.124117 3.676158 4.258003 4.356240 2.779583 6.110978 2.175589 6.487874 7.115254 7.717782 3.899936 1.094983 3.506967 5.884539 8.254503 8.505916 3.883806 5.039098 5.047860 2.547607 3.776932 3.082439 2.537059 7.164393 8.200261 4.456411 1.770554 0.000000 10.319203 7.769470 7.064555 5.604159 2.697236 3.675945 5.400402 3.391152 4.253957 3.908962 2.841422 6.355674 2.180622 7.015311 7.068784 8.184223 4.370475 1.092560 3.000889 6.768679 8.231442 8.718508 4.193509 4.736877 4.276180 3.157646 3.857424 2.520496 3.081156 6.895525 8.819173 5.190986 1.767370 1.765923 0.000000 9.265852 7.691298 6.544852 5.697872 2.539143 2.157490 4.037838 2.126419 2.823054 2.714664 3.673792 5.094007 4.158602 6.206717 5.456630 7.377529 3.252099 3.687835 1.075962 6.424887 6.755723 7.599718 3.201006 3.802440 2.489235 3.796287 4.548958 4.443904 5.173287 4.937555 8.257644 4.228880 4.569208 3.814830 2.815964 0.000000 2.876105 6.021011 6.029670 6.031847 6.281491 6.459638 4.584018 8.497563 5.156080 4.996710 6.761119 3.408464 8.238227 3.872225 2.147984 3.402376 7.296283 9.084765 7.354545 5.375311 1.082518 2.154004 8.463626 4.243567 4.971900 6.746087 6.316024 8.445422 8.705654 2.474723 4.293736 7.129179 10.130480 9.080604 8.897797 7.253458 0.000000 10.927310 7.818526 5.985057 6.126995 5.685517 3.248264 5.008270 2.161555 4.585919 5.698201 5.931765 6.401547 6.244422 7.127350 7.298690 8.509457 2.192486 5.228332 3.174463 6.666958 8.649675 9.171809 1.078333 6.605450 5.976545 5.250423 6.905641 7.071248 6.785636 7.067717 9.170260 2.750147 5.867678 4.443974 4.920174 4.185610 9.398759 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3888595 0.1325148 0.1304310 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= 616 616 616 616 616 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 2154.4820360982 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 -0.0426930573 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2146.6223769672 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 -0.0431082640 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2148.6661388856 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 -0.0422810685 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2151.6586757572 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 -0.0424969425 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2158.3940028381 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 -0.0430992407 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.1983681035 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 -0.0429004114 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2155.0713172150 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 -0.0430186353 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.9705347420 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 -0.0430109175 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2153.8738227700 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 -0.0429542202 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.6896078222 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 -0.0430779307 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.7986530353 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 -0.0430263447 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.7135081018 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 -0.0429948371 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2155.0057959232 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 -0.0429952097 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.8765794678 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 -0.0429912405 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2153.4732472615 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 -0.0427369529 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.5737436758 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 -0.0429220164 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.8768080286 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 -0.0429833645 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2155.0008098244 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 -0.0429947520 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.4142624886 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 -0.0429511130 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.7847349875 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 -0.0429932828 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.9045791003 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 -0.0429804925 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.6398213670 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 -0.0429774187 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2140.7960078407 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 -0.0407350401 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2144.8463149034 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 -0.0422062354 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.6077308647 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 -0.0429570886 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.8929812652 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 -0.0429795781 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2152.8686907363 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 -0.0428286936 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2153.8307830507 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 -0.0429530700 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.8363421007 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 -0.0429787649 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.1252777768 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 -0.0429468896 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2159.0189552663 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 -0.0435029582 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.2877406059 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 -0.0429687675 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.3662241529 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 -0.0429651366 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.3415584316 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 -0.0429645833 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.3272186501 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 -0.0429642615 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.3186377790 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 -0.0429640689 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.3134186213 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 -0.0429639518 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.3102127231 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 -0.0429638798 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.7978573271 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 -0.0429776960 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.7050101680 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 -0.0429750060 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.6677820273 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 -0.0429779191 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2159.7151765356 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 -0.0435816615 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2155.5620585640 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 -0.0430605410 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.1850363710 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 -0.0429519242 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.7449512180 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 -0.0430084352 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.6676618955 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 -0.0429436272 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.6283503744 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 -0.0429840406 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.7871134939 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 -0.0429981214 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2155.2741231642 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 -0.0430563795 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.8243375562 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 -0.0430156307 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.8759075212 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 -0.0430102179 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.8337734698 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 -0.0430051562 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.7770347559 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 -0.0429987964 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2157.7848168467 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 -0.0432521159 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2155.5310578364 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 -0.0430651213 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2155.0081594643 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 -0.0430192360 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.7211144581 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 -0.0429891327 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.7999119459 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 -0.0429999934 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.6213907231 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 -0.0429928533 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.6990782199 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 -0.0430015856 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.6686430947 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 -0.0429981666 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 1.65D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.16D-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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69720238584 -1579.89572615665 -0.198523770813 -1580.17182491598 -0.276098759327 -1580.19409934041 -0.022274424432 -1580.20544901127 -0.011349670864 -1580.20592128318 -0.000472271912 -1580.20597735757 -0.000056074390 -1580.20598294224 -0.000005584663 -1580.20598327431 -0.000000332073 -1580.20598334170 -0.000000067387 -1580.20598334623 -0.000000004533 -1580.20598334678 -0.000000000550 -1580.20598334696 -0.000000000176 -1580.20598334684 0.000000000111 -1580.20598334694 -0.000000000093 -1580.20598335 15 1.575505901718e+03 -8.047782744712e+03 2.726213819616e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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. 1.30553428e+00 -1.54240613e+00 3.75905913e-02 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 -0.014574519 0.004403284 0.001518956 -0.010347891 -0.005907467 0.011013657 0.005450771 -0.014342325 -0.007725737 0.013777046 0.004616640 0.008625551 0.009262009 0.007259399 -0.000971269 -0.001789295 0.001344682 0.000534183 -0.002262616 -0.008264735 -0.001986986 0.015461581 -0.000663053 -0.003539743 -0.000256448 0.006024137 -0.000512366 -0.009522887 0.002128340 -0.007762511 -0.003224705 -0.004373807 0.011629461 -0.000723491 0.000891233 -0.000181150 0.000073378 0.001507984 0.002782080 -0.001821936 0.000434676 -0.000340293 0.000545157 0.002821114 -0.004610335 -0.003534929 -0.002059288 0.003866602 -0.003830290 -0.009687349 0.001729096 0.003440887 -0.001662878 -0.000630929 -0.000236181 0.016870204 -0.001299344 -0.007072488 0.011102934 -0.006883581 -0.000330963 0.003484877 -0.003798223 0.007337739 -0.002375037 -0.000387391 0.003553571 -0.013117904 -0.000561309 0.000903628 -0.000679415 0.000972829 0.001361057 -0.000560877 -0.000206896 -0.000243841 -0.000797978 -0.002273010 -0.000919504 0.001269980 -0.000978991 -0.000052301 0.001695136 -0.000899779 -0.000541148 -0.000768868 0.001838043 0.001516680 0.000017358 0.000092407 0.000817273 -0.001144604 0.000840132 -0.000155821 0.000622263 0.000084164 0.001632739 0.000394882 0.001543589 -0.000850808 -0.001810390 -0.000218701 -0.000313242 0.000969464 -0.001919151 -0.001801474 0.000080651 0.000894940 -0.001002030 0.000759717 -0.000385299 0.000275296 -0.000482977 0.000107303 0.016870204 0.005075928 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.20980336916 -1580.20980463920 -0.000001270036 -1580.20980464797 -0.000000008768 -1580.20980465213 -0.000000004160 -1580.20980465369 -0.000000001558 -1580.20980465385 -0.000000000163 -1580.20980465357 0.000000000282 -1580.20980465387 -0.000000000302 -1580.20980465391 -0.000000000045 -1580.20980465 9 1.574849162902e+03 -8.024845860115e+03 2.715151531796e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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) PT461094.900S Sun Dec 12 18:33:34 2021 1.34086418e+00 1.23553924e+00 -7.49736328e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2098047 1.042E-9 4.882E-5 -18.5441365,8.5092548,10.0348817,-1.2577955,8.3485306,-3.7638019 C01 [X(C15H15Cl1F3N3O1)] -1.2999937 1.4753263 -0.1414472 0.000008664 0.000007218 -0.000010523 0.000036798 0.000109095 -0.000096745 0.000023049 -0.000011560 -0.000108726 -0.000065658 0.000015280 -0.000035172 -0.000002131 0.000150478 -0.000104166 0.000019296 0.000043654 0.000095974 -0.000036512 -0.000011367 -0.000031770 -0.000102942 0.000037937 0.000063438 0.000150446 0.000044866 -0.000105178 -0.000049743 -0.000082779 0.000061343 0.000029270 -0.000051936 0.000039124 -0.000106469 -0.000014694 0.000127021 -0.000008694 -0.000008525 -0.000012790 0.000057431 -0.000061529 0.000038208 0.000065857 -0.000057971 -0.000000089 -0.000060992 0.000034176 -0.000025992 0.000017664 0.000012744 -0.000023495 0.000015943 -0.000007580 0.000028319 0.000055017 -0.000101493 -0.000095485 -0.000011274 0.000004764 0.000093500 -0.000018906 0.000009966 0.000032073 0.000080744 -0.000007983 0.000008867 -0.000034028 0.000033954 0.000012630 0.000007385 0.000049085 0.000039158 0.000027421 -0.000040670 0.000011507 -0.000060507 -0.000020545 -0.000034949 0.000007751 -0.000008109 -0.000022843 -0.000003290 -0.000019544 0.000016368 0.000001948 -0.000002824 -0.000007278 -0.000021260 -0.000013109 0.000016526 0.000005280 -0.000003355 -0.000013363 0.000008470 0.000001935 -0.000006706 -0.000012994 -0.000015511 0.000002140 0.000007258 0.000005828 -0.000004793 0.000002341 -0.000008815 0.000041724 -0.000040201 -0.000009443 0.000025261 0.000008416 -0.000004669 -0.000005264 -0.000000849 0.000003028 -0.000007855 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-DEPAZ15 PAULAPLA Optimization triflumizole_E CONF45 water 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 CONF45 water 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/water/CONF45/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 1.7629 1.3529 1.359 1.3592 1.4155 1.4421 1.4104 1.394 1.3797 1.2732 1.4011 1.3093 1.3922 1.5238 1.0935 1.0928 1.517 1.0966 1.0971 1.4081 1.4004 1.5308 1.0955 1.0952 1.3935 1.5031 1.3893 1.0832 1.3883 1.081 1.3594 1.0755 1.0935 1.095 1.0926 1.076 1.3905 1.0825 1.0783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 113.5837 125.9996 127.4635 106.5272 122.4521 105.5404 116.9273 116.0772 126.983 112.9809 110.9971 107.1013 108.4721 108.8991 108.2685 108.5677 109.6392 108.9054 110.0051 111.6368 108.0647 120.2711 121.0711 118.4468 113.003 109.0923 107.2696 110.4045 110.0539 106.7826 120.7799 119.8659 119.3504 121.1222 118.8947 119.9828 119.1921 120.3588 120.4491 105.5805 121.7087 132.6998 110.9753 110.8062 111.3543 108.0036 107.8946 107.6588 111.6839 122.4639 125.8364 106.2133 106.3034 112.6423 106.1494 112.5478 112.4666 119.1862 120.1706 120.6429 119.1591 119.5776 121.2633 110.6625 121.5544 127.7822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -67.8199 54.2802 172.2744 173.4279 53.2259 -64.8236 -16.8508 161.9561 161.8571 -19.336 178.9755 -2.0886 0.0453 178.9812 -178.4676 0.1653 0.442 179.0749 -179.3682 1.9734 -117.8969 67.4633 -0.7227 -179.2999 0.754 -178.9131 -43.9668 -167.4724 74.9016 134.7015 11.1959 -106.43 -63.9752 59.238 174.552 55.9991 179.2123 -65.4737 175.9617 -60.8251 54.4889 -175.9742 4.7379 -1.1953 179.5167 175.5137 -4.2926 0.7784 -179.028 -176.3206 -56.3352 63.4663 61.1959 -178.8187 -59.0173 -56.433 63.5524 -176.6461 0.8965 -179.0771 -179.812 0.2144 176.4558 -63.494 56.347 -2.8424 117.2079 -122.9511 -0.0698 179.7364 179.7345 -0.4593 179.7907 -0.1623 -0.2358 179.8112 -0.487 179.1541 -179.2552 0.3859 179.798 -0.2492 -0.0073 179.9455 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00203 0.00241 0.00305 0.00390 0.00547 0.00815 0.00944 0.01061 0.01172 0.01332 0.01628 0.01774 0.01912 0.02046 0.02156 0.02285 0.02630 0.02642 0.02684 0.02744 0.03099 0.03585 0.03792 0.03988 0.04213 0.04477 0.04510 0.04797 0.05225 0.05877 0.05934 0.06632 0.07091 0.07802 0.09733 0.09772 0.10437 0.10685 0.10721 0.11202 0.11282 0.11967 0.12026 0.12031 0.12041 0.12535 0.13466 0.13997 0.14157 0.15496 0.15677 0.16895 0.18222 0.18938 0.19368 0.19516 0.20612 0.21509 0.21763 0.22830 0.23343 0.23529 0.23554 0.23835 0.24526 0.25047 0.25267 0.26382 0.27072 0.28789 0.29010 0.30949 0.31257 0.31885 0.32007 0.32308 0.32575 0.32621 0.32959 0.33312 0.33599 0.33668 0.33864 0.34274 0.35091 0.35832 0.35976 0.36197 0.36440 0.37124 0.37657 0.37777 0.38633 0.39267 0.39378 0.41031 0.42089 0.43826 0.44619 0.46103 0.46513 0.46727 0.49578 0.50011 0.50495 0.52044 0.57826 0.87001 Angle between quadratic step and forces= 73.62 degrees. 1 2 3 0.00396886 0.00000769 0.00000000 0.00000418 0.00000006 0.00000006 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 3.33146 2.55667 2.56808 2.56858 2.67498 2.72517 2.66534 2.63420 2.60717 2.40608 2.64762 2.47428 2.63091 2.87964 2.06641 2.06509 2.86677 2.07228 2.07316 2.66094 2.64636 2.89282 2.07025 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2.06458 2.03325 2.62757 2.04564 2.03775 1.98106 2.19924 2.22452 1.85925 2.13718 1.84203 2.04078 2.02557 2.21659 1.97150 1.93688 1.86926 1.89391 1.90051 1.88986 1.89575 1.91331 1.90036 1.92015 1.94832 1.88575 2.09931 2.11277 2.06740 1.97272 1.90423 1.87183 1.92694 1.92064 1.86353 2.10793 2.09194 2.08326 2.11398 2.07515 2.09405 2.08023 2.10064 2.10231 1.84268 2.12431 2.31600 1.93681 1.93405 1.94353 1.88498 1.88308 1.87899 1.94930 2.13706 2.19657 1.85418 1.85542 1.96574 1.85278 1.96399 1.96295 2.08008 2.09738 2.10571 2.07972 2.08690 2.11657 1.93143 2.12149 2.23026 -1.18110 0.95031 3.00974 3.02423 0.92569 -1.13388 -0.29268 2.82699 2.82600 -0.33752 3.12371 -0.03648 0.00109 3.12409 -3.11502 0.00358 0.00724 3.12584 -3.13115 0.03512 -2.05996 1.17540 -0.01218 -3.12983 0.01292 -3.12303 -0.76973 -2.92506 1.30458 2.34738 0.19204 -1.86150 -1.11668 1.03428 3.04659 0.97761 3.12858 -1.14231 3.07100 -1.06122 0.95108 -3.07198 0.08184 -0.02175 3.13207 3.06410 -0.07423 0.01461 -3.12372 -3.07515 -0.98104 1.10999 1.06969 -3.11938 -1.02836 -0.98302 1.11110 -3.08107 0.01572 -3.12552 -3.13804 0.00390 3.08112 -1.10669 0.98488 -0.04842 2.04696 -2.14466 -0.00156 3.13692 3.13674 -0.00797 3.13815 -0.00219 -0.00380 3.13905 -0.00855 3.12696 -3.12862 0.00689 3.13799 -0.00486 -0.00047 3.13987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000436 0.000052 0.016260 0.003970 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.348095e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.6686430947 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 -0.0429981666 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.181097 0.000000 6.070222 2.168856 0.000000 6.121770 2.170346 2.172983 0.000000 7.758058 6.160113 5.706695 4.182251 0.000000 8.125446 5.920199 4.497240 4.054579 2.863187 0.000000 5.952882 4.207338 2.947049 2.907323 3.560480 2.288450 0.000000 10.330282 7.915739 6.371863 5.959790 4.091002 2.225465 4.483598 0.000000 6.767229 5.059749 3.950396 3.339070 2.451564 1.410437 1.273244 3.586440 0.000000 6.702063 5.656624 5.056287 3.914119 1.415537 2.490180 2.505519 4.243335 1.523841 0.000000 7.721135 5.369871 5.218980 3.349353 1.442100 3.425798 3.819340 4.724973 3.001638 2.390991 0.000000 4.554193 3.677008 3.020974 2.964395 4.122193 3.612213 1.401058 5.826433 2.344901 2.942250 4.278193 0.000000 9.143655 6.497531 6.390811 4.474491 2.402971 4.344487 5.204282 5.020273 4.295933 3.696662 1.517029 5.775318 0.000000 4.020250 2.378145 2.381747 2.380838 4.885272 4.591370 2.436130 6.796403 3.415102 3.949079 4.635764 1.408110 6.075669 0.000000 4.021728 4.789792 4.318448 4.284871 4.612216 4.376915 2.439112 6.488691 3.079702 3.263647 5.066135 1.400391 6.572530 2.412981 0.000000 2.724004 2.707890 3.431290 3.468830 5.885394 5.906334 3.712449 8.127047 4.645921 4.925672 5.628625 2.435751 7.058585 1.393497 2.788612 0.000000 8.756218 5.946906 4.196886 4.234578 4.101152 1.393958 2.825908 2.263163 2.498742 3.806355 4.352444 4.218913 5.116027 4.985784 5.167015 6.362420 0.000000 10.213698 7.268269 6.751522 5.136062 2.965083 4.051701 5.507714 4.057707 4.499730 4.222294 2.541609 6.384973 1.530815 6.832394 7.241492 7.979201 4.597454 0.000000 9.229686 7.204017 5.852846 5.228099 2.921644 1.379656 3.583031 1.309330 2.502002 2.960961 3.759081 4.823025 4.308339 5.869097 5.392237 7.140014 2.222779 3.696968 0.000000 5.219533 1.352929 1.358968 1.359233 5.098679 4.609905 2.866289 6.657725 3.745691 4.485924 4.500292 2.519942 5.751878 1.503118 3.794511 2.500904 4.693095 6.401407 5.919267 0.000000 2.731558 4.967939 4.976127 4.977193 5.662455 5.738238 3.711483 7.867919 4.403026 4.395006 5.992191 2.429526 7.495047 2.789709 1.389337 2.421659 6.502126 8.334932 6.750303 4.292800 0.000000 1.762934 4.095941 4.603824 4.633141 6.210447 6.371744 4.190179 8.580753 5.028005 5.096482 6.223578 2.791267 7.698878 2.399220 2.397477 1.388274 6.997118 8.650656 7.503431 3.773909 1.390499 0.000000 10.066500 7.221109 5.479206 5.426715 4.662980 2.192956 4.114469 1.392216 3.564119 4.630318 5.013648 5.514657 5.452833 6.329513 6.366221 7.705230 1.359410 4.570645 2.151596 6.001705 7.731770 8.304096 0.000000 5.740810 5.138729 4.903773 3.669185 2.075755 3.383427 2.643944 5.293104 2.138633 1.093498 2.626507 2.525274 4.055974 3.355402 2.715803 4.118421 4.585898 4.887274 4.029341 4.096676 3.618141 4.214568 5.557127 0.000000 7.058595 6.613348 5.909504 4.960742 2.026752 2.868892 3.112504 4.303938 2.143609 1.092800 3.305670 3.522087 4.429571 4.706611 3.459813 5.583420 4.243764 4.812724 3.004402 5.416288 4.579321 5.516214 4.900660 1.771759 0.000000 7.588093 4.641426 4.274884 2.504305 2.084513 2.936318 3.228412 4.398336 2.611614 2.606834 1.096601 3.844034 2.154563 4.097139 4.872979 5.238970 3.600154 2.761426 3.566715 3.713834 5.869261 6.009504 4.392185 2.884897 3.630479 0.000000 7.011618 5.002605 5.266720 3.252947 2.075673 4.223053 4.069444 5.741167 3.477302 2.683774 1.097067 4.161104 2.175373 4.317657 4.853913 5.092380 5.172606 3.498767 4.698147 4.305617 5.560307 5.652133 5.974981 2.454129 3.608439 1.775443 0.000000 9.431897 7.278950 7.295584 5.333319 2.634965 5.036325 5.882663 5.618097 4.900465 3.996137 2.142142 6.342678 1.095528 6.708526 6.958366 7.578631 5.961458 2.170937 4.831752 6.556118 7.805436 8.075952 6.242113 4.291090 4.551092 3.054791 2.506045 0.000000 9.281238 6.250919 6.396199 4.376654 3.332489 5.077597 5.700754 5.829561 4.969581 4.494564 2.118355 6.170192 1.095240 6.227280 7.076260 7.142593 5.679701 2.166282 5.204285 5.708281 7.899570 7.915645 6.080420 4.685645 5.336706 2.485442 2.437689 1.758588 0.000000 4.878028 5.759976 5.046541 4.999275 4.504025 4.148523 2.660028 6.078638 2.993531 3.092692 5.247138 2.144855 6.695607 3.392923 1.083213 3.871804 5.048267 7.229579 4.973288 4.661653 2.146573 3.381939 6.110842 2.803927 2.952121 5.147422 5.182144 7.009907 7.342601 0.000000 2.860358 2.342692 3.651959 3.713040 6.633301 6.723151 4.585637 8.919980 5.520813 5.807068 6.180443 3.415896 7.521740 2.152492 3.869635 1.081041 7.075451 8.498356 7.980499 2.703096 3.400036 2.148735 8.421551 4.985087 6.542046 5.751502 5.569962 8.068564 7.454359 4.952835 0.000000 8.326371 5.229484 3.312152 3.778507 4.689545 2.162387 2.638089 3.322278 2.797686 4.252854 4.728299 3.923083 5.607315 4.476281 5.011238 5.844558 1.075536 5.249190 3.246125 4.030665 6.260698 6.597258 2.233346 4.833245 4.813846 3.820440 5.408091 6.525986 6.017211 5.072691 6.473778 0.000000 11.194495 8.120169 7.686049 6.035814 3.962813 5.084836 6.590843 4.799774 5.591571 5.274417 3.487647 7.458045 2.176588 7.848051 8.318575 8.969144 5.529526 1.093492 4.617264 7.340994 9.386838 9.667486 5.343978 5.910472 5.817848 3.752273 4.329130 2.529006 2.493851 8.307908 9.434365 6.180743 0.000000 10.121228 6.757044 6.060205 4.639854 3.333993 3.655010 5.124117 3.676158 4.258003 4.356240 2.779583 6.110978 2.175589 6.487874 7.115254 7.717782 3.899936 1.094983 3.506967 5.884539 8.254503 8.505916 3.883806 5.039098 5.047860 2.547607 3.776932 3.082439 2.537059 7.164393 8.200261 4.456411 1.770554 0.000000 10.319203 7.769470 7.064555 5.604159 2.697236 3.675945 5.400402 3.391152 4.253957 3.908962 2.841422 6.355674 2.180622 7.015311 7.068784 8.184223 4.370475 1.092560 3.000889 6.768679 8.231442 8.718508 4.193509 4.736877 4.276180 3.157646 3.857424 2.520496 3.081156 6.895525 8.819173 5.190986 1.767370 1.765923 0.000000 9.265852 7.691298 6.544852 5.697872 2.539143 2.157490 4.037838 2.126419 2.823054 2.714664 3.673792 5.094007 4.158602 6.206717 5.456630 7.377529 3.252099 3.687835 1.075962 6.424887 6.755723 7.599718 3.201006 3.802440 2.489235 3.796287 4.548958 4.443904 5.173287 4.937555 8.257644 4.228880 4.569208 3.814830 2.815964 0.000000 2.876105 6.021011 6.029670 6.031847 6.281491 6.459638 4.584018 8.497563 5.156080 4.996710 6.761119 3.408464 8.238227 3.872225 2.147984 3.402376 7.296283 9.084765 7.354545 5.375311 1.082518 2.154004 8.463626 4.243567 4.971900 6.746087 6.316024 8.445422 8.705654 2.474723 4.293736 7.129179 10.130480 9.080604 8.897797 7.253458 0.000000 10.927310 7.818526 5.985057 6.126995 5.685517 3.248264 5.008270 2.161555 4.585919 5.698201 5.931765 6.401547 6.244422 7.127350 7.298690 8.509457 2.192486 5.228332 3.174463 6.666958 8.649675 9.171809 1.078333 6.605450 5.976545 5.250423 6.905641 7.071248 6.785636 7.067717 9.170260 2.750147 5.867678 4.443974 4.920174 4.185610 9.398759 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3888595 0.1325148 0.1304310 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= 1.65D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.16D-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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20980465371 -1580.20980465 1 1.574849163379e+03 -8.024845859876e+03 2.715151531080e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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= 78.3553, EpsInf= 1.7778) 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. 11766 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 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= 3.19D+02 8.48D+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= 4.54D+01 9.79D-01. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 5.12D-01 7.74D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 3.12D-03 4.75D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 8.96D-06 2.23D-04. 104 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.81D-08 1.16D-05. 50 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.75D-11 3.91D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 3.67D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 727 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 312.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 416.564 5.141 283.872 -36.578 -3.041 236.172 414.664 -0.721 308.533 -36.107 -3.618 246.673 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT92396S Sun Dec 12 19:38:14 2021 1.34086394e+00 1.23553921e+00 -7.49736410e-01 4.16563707e+02 5.14144987e+00 2.83871842e+02 -3.65775711e+01 -3.04133245e+00 2.36171620e+02 -11.2969 -9.9161 0.0012 0.0016 0.0019 6.8064 25.8661 30.5846 35.5575 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 25.5970 30.4915 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-0.000082775 0.000061352 0.000029268 -0.000051934 0.000039117 -0.000106493 -0.000014686 0.000127030 -0.000008688 -0.000008526 -0.000012788 0.000057433 -0.000061533 0.000038211 0.000065866 -0.000057973 -0.000000094 -0.000060989 0.000034172 -0.000025989 0.000017662 0.000012740 -0.000023495 0.000015943 -0.000007580 0.000028319 0.000055028 -0.000101496 -0.000095489 -0.000011278 0.000004765 0.000093498 -0.000018900 0.000009965 0.000032070 0.000080733 -0.000007981 0.000008870 -0.000034024 0.000033960 0.000012629 0.000007381 0.000049085 0.000039158 0.000027420 -0.000040670 0.000011505 -0.000060508 -0.000020548 -0.000034949 0.000007750 -0.000008109 -0.000022842 -0.000003291 -0.000019544 0.000016368 0.000001948 -0.000002823 -0.000007278 -0.000021259 -0.000013109 0.000016525 0.000005282 -0.000003353 -0.000013365 0.000008470 0.000001935 -0.000006706 -0.000012996 -0.000015511 0.000002139 0.000007258 0.000005829 -0.000004792 0.000002341 -0.000008815 0.000041726 -0.000040202 -0.000009442 0.000025261 0.000008414 -0.000004667 -0.000005266 -0.000000851 0.000003029 -0.000007855 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=Water) 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/water/CONF45/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triflumizole_E CONF45 water 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 2154.6686430947 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 -0.0429981666 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.181097 0.000000 6.070222 2.168856 0.000000 6.121770 2.170346 2.172983 0.000000 7.758058 6.160113 5.706695 4.182251 0.000000 8.125446 5.920199 4.497240 4.054579 2.863187 0.000000 5.952882 4.207338 2.947049 2.907323 3.560480 2.288450 0.000000 10.330282 7.915739 6.371863 5.959790 4.091002 2.225465 4.483598 0.000000 6.767229 5.059749 3.950396 3.339070 2.451564 1.410437 1.273244 3.586440 0.000000 6.702063 5.656624 5.056287 3.914119 1.415537 2.490180 2.505519 4.243335 1.523841 0.000000 7.721135 5.369871 5.218980 3.349353 1.442100 3.425798 3.819340 4.724973 3.001638 2.390991 0.000000 4.554193 3.677008 3.020974 2.964395 4.122193 3.612213 1.401058 5.826433 2.344901 2.942250 4.278193 0.000000 9.143655 6.497531 6.390811 4.474491 2.402971 4.344487 5.204282 5.020273 4.295933 3.696662 1.517029 5.775318 0.000000 4.020250 2.378145 2.381747 2.380838 4.885272 4.591370 2.436130 6.796403 3.415102 3.949079 4.635764 1.408110 6.075669 0.000000 4.021728 4.789792 4.318448 4.284871 4.612216 4.376915 2.439112 6.488691 3.079702 3.263647 5.066135 1.400391 6.572530 2.412981 0.000000 2.724004 2.707890 3.431290 3.468830 5.885394 5.906334 3.712449 8.127047 4.645921 4.925672 5.628625 2.435751 7.058585 1.393497 2.788612 0.000000 8.756218 5.946906 4.196886 4.234578 4.101152 1.393958 2.825908 2.263163 2.498742 3.806355 4.352444 4.218913 5.116027 4.985784 5.167015 6.362420 0.000000 10.213698 7.268269 6.751522 5.136062 2.965083 4.051701 5.507714 4.057707 4.499730 4.222294 2.541609 6.384973 1.530815 6.832394 7.241492 7.979201 4.597454 0.000000 9.229686 7.204017 5.852846 5.228099 2.921644 1.379656 3.583031 1.309330 2.502002 2.960961 3.759081 4.823025 4.308339 5.869097 5.392237 7.140014 2.222779 3.696968 0.000000 5.219533 1.352929 1.358968 1.359233 5.098679 4.609905 2.866289 6.657725 3.745691 4.485924 4.500292 2.519942 5.751878 1.503118 3.794511 2.500904 4.693095 6.401407 5.919267 0.000000 2.731558 4.967939 4.976127 4.977193 5.662455 5.738238 3.711483 7.867919 4.403026 4.395006 5.992191 2.429526 7.495047 2.789709 1.389337 2.421659 6.502126 8.334932 6.750303 4.292800 0.000000 1.762934 4.095941 4.603824 4.633141 6.210447 6.371744 4.190179 8.580753 5.028005 5.096482 6.223578 2.791267 7.698878 2.399220 2.397477 1.388274 6.997118 8.650656 7.503431 3.773909 1.390499 0.000000 10.066500 7.221109 5.479206 5.426715 4.662980 2.192956 4.114469 1.392216 3.564119 4.630318 5.013648 5.514657 5.452833 6.329513 6.366221 7.705230 1.359410 4.570645 2.151596 6.001705 7.731770 8.304096 0.000000 5.740810 5.138729 4.903773 3.669185 2.075755 3.383427 2.643944 5.293104 2.138633 1.093498 2.626507 2.525274 4.055974 3.355402 2.715803 4.118421 4.585898 4.887274 4.029341 4.096676 3.618141 4.214568 5.557127 0.000000 7.058595 6.613348 5.909504 4.960742 2.026752 2.868892 3.112504 4.303938 2.143609 1.092800 3.305670 3.522087 4.429571 4.706611 3.459813 5.583420 4.243764 4.812724 3.004402 5.416288 4.579321 5.516214 4.900660 1.771759 0.000000 7.588093 4.641426 4.274884 2.504305 2.084513 2.936318 3.228412 4.398336 2.611614 2.606834 1.096601 3.844034 2.154563 4.097139 4.872979 5.238970 3.600154 2.761426 3.566715 3.713834 5.869261 6.009504 4.392185 2.884897 3.630479 0.000000 7.011618 5.002605 5.266720 3.252947 2.075673 4.223053 4.069444 5.741167 3.477302 2.683774 1.097067 4.161104 2.175373 4.317657 4.853913 5.092380 5.172606 3.498767 4.698147 4.305617 5.560307 5.652133 5.974981 2.454129 3.608439 1.775443 0.000000 9.431897 7.278950 7.295584 5.333319 2.634965 5.036325 5.882663 5.618097 4.900465 3.996137 2.142142 6.342678 1.095528 6.708526 6.958366 7.578631 5.961458 2.170937 4.831752 6.556118 7.805436 8.075952 6.242113 4.291090 4.551092 3.054791 2.506045 0.000000 9.281238 6.250919 6.396199 4.376654 3.332489 5.077597 5.700754 5.829561 4.969581 4.494564 2.118355 6.170192 1.095240 6.227280 7.076260 7.142593 5.679701 2.166282 5.204285 5.708281 7.899570 7.915645 6.080420 4.685645 5.336706 2.485442 2.437689 1.758588 0.000000 4.878028 5.759976 5.046541 4.999275 4.504025 4.148523 2.660028 6.078638 2.993531 3.092692 5.247138 2.144855 6.695607 3.392923 1.083213 3.871804 5.048267 7.229579 4.973288 4.661653 2.146573 3.381939 6.110842 2.803927 2.952121 5.147422 5.182144 7.009907 7.342601 0.000000 2.860358 2.342692 3.651959 3.713040 6.633301 6.723151 4.585637 8.919980 5.520813 5.807068 6.180443 3.415896 7.521740 2.152492 3.869635 1.081041 7.075451 8.498356 7.980499 2.703096 3.400036 2.148735 8.421551 4.985087 6.542046 5.751502 5.569962 8.068564 7.454359 4.952835 0.000000 8.326371 5.229484 3.312152 3.778507 4.689545 2.162387 2.638089 3.322278 2.797686 4.252854 4.728299 3.923083 5.607315 4.476281 5.011238 5.844558 1.075536 5.249190 3.246125 4.030665 6.260698 6.597258 2.233346 4.833245 4.813846 3.820440 5.408091 6.525986 6.017211 5.072691 6.473778 0.000000 11.194495 8.120169 7.686049 6.035814 3.962813 5.084836 6.590843 4.799774 5.591571 5.274417 3.487647 7.458045 2.176588 7.848051 8.318575 8.969144 5.529526 1.093492 4.617264 7.340994 9.386838 9.667486 5.343978 5.910472 5.817848 3.752273 4.329130 2.529006 2.493851 8.307908 9.434365 6.180743 0.000000 10.121228 6.757044 6.060205 4.639854 3.333993 3.655010 5.124117 3.676158 4.258003 4.356240 2.779583 6.110978 2.175589 6.487874 7.115254 7.717782 3.899936 1.094983 3.506967 5.884539 8.254503 8.505916 3.883806 5.039098 5.047860 2.547607 3.776932 3.082439 2.537059 7.164393 8.200261 4.456411 1.770554 0.000000 10.319203 7.769470 7.064555 5.604159 2.697236 3.675945 5.400402 3.391152 4.253957 3.908962 2.841422 6.355674 2.180622 7.015311 7.068784 8.184223 4.370475 1.092560 3.000889 6.768679 8.231442 8.718508 4.193509 4.736877 4.276180 3.157646 3.857424 2.520496 3.081156 6.895525 8.819173 5.190986 1.767370 1.765923 0.000000 9.265852 7.691298 6.544852 5.697872 2.539143 2.157490 4.037838 2.126419 2.823054 2.714664 3.673792 5.094007 4.158602 6.206717 5.456630 7.377529 3.252099 3.687835 1.075962 6.424887 6.755723 7.599718 3.201006 3.802440 2.489235 3.796287 4.548958 4.443904 5.173287 4.937555 8.257644 4.228880 4.569208 3.814830 2.815964 0.000000 2.876105 6.021011 6.029670 6.031847 6.281491 6.459638 4.584018 8.497563 5.156080 4.996710 6.761119 3.408464 8.238227 3.872225 2.147984 3.402376 7.296283 9.084765 7.354545 5.375311 1.082518 2.154004 8.463626 4.243567 4.971900 6.746087 6.316024 8.445422 8.705654 2.474723 4.293736 7.129179 10.130480 9.080604 8.897797 7.253458 0.000000 10.927310 7.818526 5.985057 6.126995 5.685517 3.248264 5.008270 2.161555 4.585919 5.698201 5.931765 6.401547 6.244422 7.127350 7.298690 8.509457 2.192486 5.228332 3.174463 6.666958 8.649675 9.171809 1.078333 6.605450 5.976545 5.250423 6.905641 7.071248 6.785636 7.067717 9.170260 2.750147 5.867678 4.443974 4.920174 4.185610 9.398759 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3888595 0.1325148 0.1304310 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= 1.65D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.16D-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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20980465377 -1580.20980465 1 1.574849163102e+03 -8.024845860817e+03 2.715151532299e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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. PT886.600S Sun Dec 12 19:38:54 2021 GINC-DEPAZ15 PAULAPLA 12-Dec-2021 0 Wavefunction triflumizole_E CONF45 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2098047 RMSD=1.824e-09 Dipole=-1.2999939,1.4753262,-0.1414473 Quadrupole=-18.5441389,8.5092558,10.0348831,-1.2577956,8.348532,-3.7638018 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.4038375885 1.2817631799 -0.3730578571 0 -2.1614471188 -1.9125179699 2.1022684898 0 -0.9123201074 -2.7037343042 0.5155761105 0 -0.1817926822 -1.0871225913 1.770467509 0 2.2740290293 2.030108996 0.4502283097 0 2.5220878446 -0.3283886892 -1.1540772971 0 0.2416858202 -0.4838932608 -1.0418816088 0 4.6870821943 -0.5418662448 -1.6230341019 0 1.2642415205 0.264658438 -0.9185960032 0 1.2814633648 1.7338549365 -0.5145473881 0 2.0210621391 1.4357006379 1.7395452389 0 -1.0631907202 -0.0121115942 -0.8477618489 0 3.2228118602 1.6858363546 2.6309521437 0 -1.8666082046 -0.5479442515 0.1770203598 0 -1.6351857028 0.9144841704 -1.7282946311 0 -3.1926188023 -0.1466915366 0.3271039162 0 2.790535379 -1.6959364331 -1.1835568256 0 4.4960466188 1.0038241525 2.1238759655 0 3.7145067025 0.3115201544 -1.4225985358 0 -1.2882994918 -1.5531506055 1.1333069172 0 -2.9589300355 1.3132919581 -1.5907773706 0 -3.7245481095 0.7789292724 -0.5603538499 0 4.1164161042 -1.8017933095 -1.4643253911 0 0.2869095898 2.0044242662 -0.1493184861 0 1.4993516444 2.3410145865 -1.3966436041 0 1.8584906789 0.3575174308 1.6228155827 0 1.1073974201 1.8739566064 2.1599085292 0 3.3799290875 2.7658737357 2.7258991235 0 2.9698618676 1.3140637805 3.6296278683 0 -1.0282641626 1.3192824782 -2.5290039581 0 -3.7989120919 -0.5514061893 1.1253923611 0 2.0257633547 -2.4264929388 -0.9881363032 0 5.3239748415 1.1512032375 2.822830888 0 4.3398498929 -0.0735976534 2.0066065055 0 4.8011459729 1.402059877 1.1533043066 0 3.7954723606 1.3830574694 -1.4768885161 0 -3.3842158129 2.0338261962 -2.2776602433 0 4.7020147094 -2.7023941525 -1.5581049876 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=Water) 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/water/CONF45/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF45 water 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 2154.6686430947 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 -0.0429981666 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.181097 0.000000 6.070222 2.168856 0.000000 6.121770 2.170346 2.172983 0.000000 7.758058 6.160113 5.706695 4.182251 0.000000 8.125446 5.920199 4.497240 4.054579 2.863187 0.000000 5.952882 4.207338 2.947049 2.907323 3.560480 2.288450 0.000000 10.330282 7.915739 6.371863 5.959790 4.091002 2.225465 4.483598 0.000000 6.767229 5.059749 3.950396 3.339070 2.451564 1.410437 1.273244 3.586440 0.000000 6.702063 5.656624 5.056287 3.914119 1.415537 2.490180 2.505519 4.243335 1.523841 0.000000 7.721135 5.369871 5.218980 3.349353 1.442100 3.425798 3.819340 4.724973 3.001638 2.390991 0.000000 4.554193 3.677008 3.020974 2.964395 4.122193 3.612213 1.401058 5.826433 2.344901 2.942250 4.278193 0.000000 9.143655 6.497531 6.390811 4.474491 2.402971 4.344487 5.204282 5.020273 4.295933 3.696662 1.517029 5.775318 0.000000 4.020250 2.378145 2.381747 2.380838 4.885272 4.591370 2.436130 6.796403 3.415102 3.949079 4.635764 1.408110 6.075669 0.000000 4.021728 4.789792 4.318448 4.284871 4.612216 4.376915 2.439112 6.488691 3.079702 3.263647 5.066135 1.400391 6.572530 2.412981 0.000000 2.724004 2.707890 3.431290 3.468830 5.885394 5.906334 3.712449 8.127047 4.645921 4.925672 5.628625 2.435751 7.058585 1.393497 2.788612 0.000000 8.756218 5.946906 4.196886 4.234578 4.101152 1.393958 2.825908 2.263163 2.498742 3.806355 4.352444 4.218913 5.116027 4.985784 5.167015 6.362420 0.000000 10.213698 7.268269 6.751522 5.136062 2.965083 4.051701 5.507714 4.057707 4.499730 4.222294 2.541609 6.384973 1.530815 6.832394 7.241492 7.979201 4.597454 0.000000 9.229686 7.204017 5.852846 5.228099 2.921644 1.379656 3.583031 1.309330 2.502002 2.960961 3.759081 4.823025 4.308339 5.869097 5.392237 7.140014 2.222779 3.696968 0.000000 5.219533 1.352929 1.358968 1.359233 5.098679 4.609905 2.866289 6.657725 3.745691 4.485924 4.500292 2.519942 5.751878 1.503118 3.794511 2.500904 4.693095 6.401407 5.919267 0.000000 2.731558 4.967939 4.976127 4.977193 5.662455 5.738238 3.711483 7.867919 4.403026 4.395006 5.992191 2.429526 7.495047 2.789709 1.389337 2.421659 6.502126 8.334932 6.750303 4.292800 0.000000 1.762934 4.095941 4.603824 4.633141 6.210447 6.371744 4.190179 8.580753 5.028005 5.096482 6.223578 2.791267 7.698878 2.399220 2.397477 1.388274 6.997118 8.650656 7.503431 3.773909 1.390499 0.000000 10.066500 7.221109 5.479206 5.426715 4.662980 2.192956 4.114469 1.392216 3.564119 4.630318 5.013648 5.514657 5.452833 6.329513 6.366221 7.705230 1.359410 4.570645 2.151596 6.001705 7.731770 8.304096 0.000000 5.740810 5.138729 4.903773 3.669185 2.075755 3.383427 2.643944 5.293104 2.138633 1.093498 2.626507 2.525274 4.055974 3.355402 2.715803 4.118421 4.585898 4.887274 4.029341 4.096676 3.618141 4.214568 5.557127 0.000000 7.058595 6.613348 5.909504 4.960742 2.026752 2.868892 3.112504 4.303938 2.143609 1.092800 3.305670 3.522087 4.429571 4.706611 3.459813 5.583420 4.243764 4.812724 3.004402 5.416288 4.579321 5.516214 4.900660 1.771759 0.000000 7.588093 4.641426 4.274884 2.504305 2.084513 2.936318 3.228412 4.398336 2.611614 2.606834 1.096601 3.844034 2.154563 4.097139 4.872979 5.238970 3.600154 2.761426 3.566715 3.713834 5.869261 6.009504 4.392185 2.884897 3.630479 0.000000 7.011618 5.002605 5.266720 3.252947 2.075673 4.223053 4.069444 5.741167 3.477302 2.683774 1.097067 4.161104 2.175373 4.317657 4.853913 5.092380 5.172606 3.498767 4.698147 4.305617 5.560307 5.652133 5.974981 2.454129 3.608439 1.775443 0.000000 9.431897 7.278950 7.295584 5.333319 2.634965 5.036325 5.882663 5.618097 4.900465 3.996137 2.142142 6.342678 1.095528 6.708526 6.958366 7.578631 5.961458 2.170937 4.831752 6.556118 7.805436 8.075952 6.242113 4.291090 4.551092 3.054791 2.506045 0.000000 9.281238 6.250919 6.396199 4.376654 3.332489 5.077597 5.700754 5.829561 4.969581 4.494564 2.118355 6.170192 1.095240 6.227280 7.076260 7.142593 5.679701 2.166282 5.204285 5.708281 7.899570 7.915645 6.080420 4.685645 5.336706 2.485442 2.437689 1.758588 0.000000 4.878028 5.759976 5.046541 4.999275 4.504025 4.148523 2.660028 6.078638 2.993531 3.092692 5.247138 2.144855 6.695607 3.392923 1.083213 3.871804 5.048267 7.229579 4.973288 4.661653 2.146573 3.381939 6.110842 2.803927 2.952121 5.147422 5.182144 7.009907 7.342601 0.000000 2.860358 2.342692 3.651959 3.713040 6.633301 6.723151 4.585637 8.919980 5.520813 5.807068 6.180443 3.415896 7.521740 2.152492 3.869635 1.081041 7.075451 8.498356 7.980499 2.703096 3.400036 2.148735 8.421551 4.985087 6.542046 5.751502 5.569962 8.068564 7.454359 4.952835 0.000000 8.326371 5.229484 3.312152 3.778507 4.689545 2.162387 2.638089 3.322278 2.797686 4.252854 4.728299 3.923083 5.607315 4.476281 5.011238 5.844558 1.075536 5.249190 3.246125 4.030665 6.260698 6.597258 2.233346 4.833245 4.813846 3.820440 5.408091 6.525986 6.017211 5.072691 6.473778 0.000000 11.194495 8.120169 7.686049 6.035814 3.962813 5.084836 6.590843 4.799774 5.591571 5.274417 3.487647 7.458045 2.176588 7.848051 8.318575 8.969144 5.529526 1.093492 4.617264 7.340994 9.386838 9.667486 5.343978 5.910472 5.817848 3.752273 4.329130 2.529006 2.493851 8.307908 9.434365 6.180743 0.000000 10.121228 6.757044 6.060205 4.639854 3.333993 3.655010 5.124117 3.676158 4.258003 4.356240 2.779583 6.110978 2.175589 6.487874 7.115254 7.717782 3.899936 1.094983 3.506967 5.884539 8.254503 8.505916 3.883806 5.039098 5.047860 2.547607 3.776932 3.082439 2.537059 7.164393 8.200261 4.456411 1.770554 0.000000 10.319203 7.769470 7.064555 5.604159 2.697236 3.675945 5.400402 3.391152 4.253957 3.908962 2.841422 6.355674 2.180622 7.015311 7.068784 8.184223 4.370475 1.092560 3.000889 6.768679 8.231442 8.718508 4.193509 4.736877 4.276180 3.157646 3.857424 2.520496 3.081156 6.895525 8.819173 5.190986 1.767370 1.765923 0.000000 9.265852 7.691298 6.544852 5.697872 2.539143 2.157490 4.037838 2.126419 2.823054 2.714664 3.673792 5.094007 4.158602 6.206717 5.456630 7.377529 3.252099 3.687835 1.075962 6.424887 6.755723 7.599718 3.201006 3.802440 2.489235 3.796287 4.548958 4.443904 5.173287 4.937555 8.257644 4.228880 4.569208 3.814830 2.815964 0.000000 2.876105 6.021011 6.029670 6.031847 6.281491 6.459638 4.584018 8.497563 5.156080 4.996710 6.761119 3.408464 8.238227 3.872225 2.147984 3.402376 7.296283 9.084765 7.354545 5.375311 1.082518 2.154004 8.463626 4.243567 4.971900 6.746087 6.316024 8.445422 8.705654 2.474723 4.293736 7.129179 10.130480 9.080604 8.897797 7.253458 0.000000 10.927310 7.818526 5.985057 6.126995 5.685517 3.248264 5.008270 2.161555 4.585919 5.698201 5.931765 6.401547 6.244422 7.127350 7.298690 8.509457 2.192486 5.228332 3.174463 6.666958 8.649675 9.171809 1.078333 6.605450 5.976545 5.250423 6.905641 7.071248 6.785636 7.067717 9.170260 2.750147 5.867678 4.443974 4.920174 4.185610 9.398759 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3888595 0.1325148 0.1304310 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= 1.65D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.16D-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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20980465378 -1580.20980465 1 1.574849163102e+03 -8.024845860817e+03 2.715151532299e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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 3.9783 311.65 0.1748 0.000 89 90 0.67727 -1580.06360358 2 Singlet-A 4.3542 284.75 0.0293 0.000 88 90 0.69275 3 Singlet-A 4.6322 267.66 0.0228 0.000 86 90 0.18017 86 92 -0.13335 88 91 0.10115 89 91 0.64264 4 Singlet-A 5.0333 246.33 0.2226 0.000 87 90 0.65863 88 91 -0.12348 89 92 0.14640 5 Singlet-A 5.0974 243.23 0.0479 0.000 88 91 0.67211 89 91 -0.13312 6 Singlet-A 5.2044 238.23 0.2270 0.000 85 90 0.37372 87 90 -0.10117 89 92 0.56350 7 Singlet-A 5.3536 231.59 0.0545 0.000 84 90 -0.32381 85 90 0.32921 86 90 0.45724 89 92 -0.14516 8 Singlet-A 5.4434 227.77 0.0302 0.000 84 90 0.40959 84 91 0.10191 86 90 0.31947 88 92 -0.40837 89 92 0.11856 9 Singlet-A 5.4757 226.43 0.1203 0.000 84 90 0.23759 86 90 0.30182 87 91 -0.10752 88 92 0.55355 10 Singlet-A 5.5506 223.37 0.0334 0.000 84 90 0.33837 85 90 0.43076 86 90 -0.14977 86 91 -0.18629 87 90 0.13541 89 91 0.10330 89 92 -0.26066 PT35076.200S Sun Dec 12 20:03:22 2021 GINC-DEPAZ15 PAULAPLA 12-Dec-2021 0 Electronic spectrum triflumizole_E CONF45 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2098047 RMSD=3.040e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.4038375885 1.2817631799 -0.3730578571 0 -2.1614471188 -1.9125179699 2.1022684898 0 -0.9123201074 -2.7037343042 0.5155761105 0 -0.1817926822 -1.0871225913 1.770467509 0 2.2740290293 2.030108996 0.4502283097 0 2.5220878446 -0.3283886892 -1.1540772971 0 0.2416858202 -0.4838932608 -1.0418816088 0 4.6870821943 -0.5418662448 -1.6230341019 0 1.2642415205 0.264658438 -0.9185960032 0 1.2814633648 1.7338549365 -0.5145473881 0 2.0210621391 1.4357006379 1.7395452389 0 -1.0631907202 -0.0121115942 -0.8477618489 0 3.2228118602 1.6858363546 2.6309521437 0 -1.8666082046 -0.5479442515 0.1770203598 0 -1.6351857028 0.9144841704 -1.7282946311 0 -3.1926188023 -0.1466915366 0.3271039162 0 2.790535379 -1.6959364331 -1.1835568256 0 4.4960466188 1.0038241525 2.1238759655 0 3.7145067025 0.3115201544 -1.4225985358 0 -1.2882994918 -1.5531506055 1.1333069172 0 -2.9589300355 1.3132919581 -1.5907773706 0 -3.7245481095 0.7789292724 -0.5603538499 0 4.1164161042 -1.8017933095 -1.4643253911 0 0.2869095898 2.0044242662 -0.1493184861 0 1.4993516444 2.3410145865 -1.3966436041 0 1.8584906789 0.3575174308 1.6228155827 0 1.1073974201 1.8739566064 2.1599085292 0 3.3799290875 2.7658737357 2.7258991235 0 2.9698618676 1.3140637805 3.6296278683 0 -1.0282641626 1.3192824782 -2.5290039581 0 -3.7989120919 -0.5514061893 1.1253923611 0 2.0257633547 -2.4264929388 -0.9881363032 0 5.3239748415 1.1512032375 2.822830888 0 4.3398498929 -0.0735976534 2.0066065055 0 4.8011459729 1.402059877 1.1533043066 0 3.7954723606 1.3830574694 -1.4768885161 0 -3.3842158129 2.0338261962 -2.2776602433 0 4.7020147094 -2.7023941525 -1.5581049876 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=Water) 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/water/CONF45/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triflumizole_E CONF45 water 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 2154.6686430947 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 -0.0429981666 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.181097 0.000000 6.070222 2.168856 0.000000 6.121770 2.170346 2.172983 0.000000 7.758058 6.160113 5.706695 4.182251 0.000000 8.125446 5.920199 4.497240 4.054579 2.863187 0.000000 5.952882 4.207338 2.947049 2.907323 3.560480 2.288450 0.000000 10.330282 7.915739 6.371863 5.959790 4.091002 2.225465 4.483598 0.000000 6.767229 5.059749 3.950396 3.339070 2.451564 1.410437 1.273244 3.586440 0.000000 6.702063 5.656624 5.056287 3.914119 1.415537 2.490180 2.505519 4.243335 1.523841 0.000000 7.721135 5.369871 5.218980 3.349353 1.442100 3.425798 3.819340 4.724973 3.001638 2.390991 0.000000 4.554193 3.677008 3.020974 2.964395 4.122193 3.612213 1.401058 5.826433 2.344901 2.942250 4.278193 0.000000 9.143655 6.497531 6.390811 4.474491 2.402971 4.344487 5.204282 5.020273 4.295933 3.696662 1.517029 5.775318 0.000000 4.020250 2.378145 2.381747 2.380838 4.885272 4.591370 2.436130 6.796403 3.415102 3.949079 4.635764 1.408110 6.075669 0.000000 4.021728 4.789792 4.318448 4.284871 4.612216 4.376915 2.439112 6.488691 3.079702 3.263647 5.066135 1.400391 6.572530 2.412981 0.000000 2.724004 2.707890 3.431290 3.468830 5.885394 5.906334 3.712449 8.127047 4.645921 4.925672 5.628625 2.435751 7.058585 1.393497 2.788612 0.000000 8.756218 5.946906 4.196886 4.234578 4.101152 1.393958 2.825908 2.263163 2.498742 3.806355 4.352444 4.218913 5.116027 4.985784 5.167015 6.362420 0.000000 10.213698 7.268269 6.751522 5.136062 2.965083 4.051701 5.507714 4.057707 4.499730 4.222294 2.541609 6.384973 1.530815 6.832394 7.241492 7.979201 4.597454 0.000000 9.229686 7.204017 5.852846 5.228099 2.921644 1.379656 3.583031 1.309330 2.502002 2.960961 3.759081 4.823025 4.308339 5.869097 5.392237 7.140014 2.222779 3.696968 0.000000 5.219533 1.352929 1.358968 1.359233 5.098679 4.609905 2.866289 6.657725 3.745691 4.485924 4.500292 2.519942 5.751878 1.503118 3.794511 2.500904 4.693095 6.401407 5.919267 0.000000 2.731558 4.967939 4.976127 4.977193 5.662455 5.738238 3.711483 7.867919 4.403026 4.395006 5.992191 2.429526 7.495047 2.789709 1.389337 2.421659 6.502126 8.334932 6.750303 4.292800 0.000000 1.762934 4.095941 4.603824 4.633141 6.210447 6.371744 4.190179 8.580753 5.028005 5.096482 6.223578 2.791267 7.698878 2.399220 2.397477 1.388274 6.997118 8.650656 7.503431 3.773909 1.390499 0.000000 10.066500 7.221109 5.479206 5.426715 4.662980 2.192956 4.114469 1.392216 3.564119 4.630318 5.013648 5.514657 5.452833 6.329513 6.366221 7.705230 1.359410 4.570645 2.151596 6.001705 7.731770 8.304096 0.000000 5.740810 5.138729 4.903773 3.669185 2.075755 3.383427 2.643944 5.293104 2.138633 1.093498 2.626507 2.525274 4.055974 3.355402 2.715803 4.118421 4.585898 4.887274 4.029341 4.096676 3.618141 4.214568 5.557127 0.000000 7.058595 6.613348 5.909504 4.960742 2.026752 2.868892 3.112504 4.303938 2.143609 1.092800 3.305670 3.522087 4.429571 4.706611 3.459813 5.583420 4.243764 4.812724 3.004402 5.416288 4.579321 5.516214 4.900660 1.771759 0.000000 7.588093 4.641426 4.274884 2.504305 2.084513 2.936318 3.228412 4.398336 2.611614 2.606834 1.096601 3.844034 2.154563 4.097139 4.872979 5.238970 3.600154 2.761426 3.566715 3.713834 5.869261 6.009504 4.392185 2.884897 3.630479 0.000000 7.011618 5.002605 5.266720 3.252947 2.075673 4.223053 4.069444 5.741167 3.477302 2.683774 1.097067 4.161104 2.175373 4.317657 4.853913 5.092380 5.172606 3.498767 4.698147 4.305617 5.560307 5.652133 5.974981 2.454129 3.608439 1.775443 0.000000 9.431897 7.278950 7.295584 5.333319 2.634965 5.036325 5.882663 5.618097 4.900465 3.996137 2.142142 6.342678 1.095528 6.708526 6.958366 7.578631 5.961458 2.170937 4.831752 6.556118 7.805436 8.075952 6.242113 4.291090 4.551092 3.054791 2.506045 0.000000 9.281238 6.250919 6.396199 4.376654 3.332489 5.077597 5.700754 5.829561 4.969581 4.494564 2.118355 6.170192 1.095240 6.227280 7.076260 7.142593 5.679701 2.166282 5.204285 5.708281 7.899570 7.915645 6.080420 4.685645 5.336706 2.485442 2.437689 1.758588 0.000000 4.878028 5.759976 5.046541 4.999275 4.504025 4.148523 2.660028 6.078638 2.993531 3.092692 5.247138 2.144855 6.695607 3.392923 1.083213 3.871804 5.048267 7.229579 4.973288 4.661653 2.146573 3.381939 6.110842 2.803927 2.952121 5.147422 5.182144 7.009907 7.342601 0.000000 2.860358 2.342692 3.651959 3.713040 6.633301 6.723151 4.585637 8.919980 5.520813 5.807068 6.180443 3.415896 7.521740 2.152492 3.869635 1.081041 7.075451 8.498356 7.980499 2.703096 3.400036 2.148735 8.421551 4.985087 6.542046 5.751502 5.569962 8.068564 7.454359 4.952835 0.000000 8.326371 5.229484 3.312152 3.778507 4.689545 2.162387 2.638089 3.322278 2.797686 4.252854 4.728299 3.923083 5.607315 4.476281 5.011238 5.844558 1.075536 5.249190 3.246125 4.030665 6.260698 6.597258 2.233346 4.833245 4.813846 3.820440 5.408091 6.525986 6.017211 5.072691 6.473778 0.000000 11.194495 8.120169 7.686049 6.035814 3.962813 5.084836 6.590843 4.799774 5.591571 5.274417 3.487647 7.458045 2.176588 7.848051 8.318575 8.969144 5.529526 1.093492 4.617264 7.340994 9.386838 9.667486 5.343978 5.910472 5.817848 3.752273 4.329130 2.529006 2.493851 8.307908 9.434365 6.180743 0.000000 10.121228 6.757044 6.060205 4.639854 3.333993 3.655010 5.124117 3.676158 4.258003 4.356240 2.779583 6.110978 2.175589 6.487874 7.115254 7.717782 3.899936 1.094983 3.506967 5.884539 8.254503 8.505916 3.883806 5.039098 5.047860 2.547607 3.776932 3.082439 2.537059 7.164393 8.200261 4.456411 1.770554 0.000000 10.319203 7.769470 7.064555 5.604159 2.697236 3.675945 5.400402 3.391152 4.253957 3.908962 2.841422 6.355674 2.180622 7.015311 7.068784 8.184223 4.370475 1.092560 3.000889 6.768679 8.231442 8.718508 4.193509 4.736877 4.276180 3.157646 3.857424 2.520496 3.081156 6.895525 8.819173 5.190986 1.767370 1.765923 0.000000 9.265852 7.691298 6.544852 5.697872 2.539143 2.157490 4.037838 2.126419 2.823054 2.714664 3.673792 5.094007 4.158602 6.206717 5.456630 7.377529 3.252099 3.687835 1.075962 6.424887 6.755723 7.599718 3.201006 3.802440 2.489235 3.796287 4.548958 4.443904 5.173287 4.937555 8.257644 4.228880 4.569208 3.814830 2.815964 0.000000 2.876105 6.021011 6.029670 6.031847 6.281491 6.459638 4.584018 8.497563 5.156080 4.996710 6.761119 3.408464 8.238227 3.872225 2.147984 3.402376 7.296283 9.084765 7.354545 5.375311 1.082518 2.154004 8.463626 4.243567 4.971900 6.746087 6.316024 8.445422 8.705654 2.474723 4.293736 7.129179 10.130480 9.080604 8.897797 7.253458 0.000000 10.927310 7.818526 5.985057 6.126995 5.685517 3.248264 5.008270 2.161555 4.585919 5.698201 5.931765 6.401547 6.244422 7.127350 7.298690 8.509457 2.192486 5.228332 3.174463 6.666958 8.649675 9.171809 1.078333 6.605450 5.976545 5.250423 6.905641 7.071248 6.785636 7.067717 9.170260 2.750147 5.867678 4.443974 4.920174 4.185610 9.398759 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3888595 0.1325148 0.1304310 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= 1.14D-06 NBF= 1040 NBsUse= 1037 1.00D-06 EigRej= 8.50D-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= 1158 1149 1158 1158 1158 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21402982845 -1580.25170575820 -0.037675929741 -1580.28956375343 -0.037857995235 -1580.29010127799 -0.000537524562 -1580.29014158506 -0.000040307069 -1580.29014517406 -0.000003588996 -1580.29014636545 -0.000001191390 -1580.29014639946 -0.000000034009 -1580.29014640639 -0.000000006937 -1580.29014640670 -0.000000000308 -1580.29014640675 -0.000000000045 -1580.29014640700 -0.000000000250 -1580.29014641 12 1.574467795896e+03 -8.025030600855e+03 2.715637297790e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243918545 LenY= 4242529683 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. PT38270S Sun Dec 12 20:30:10 2021 GINC-DEPAZ15 PAULAPLA 12-Dec-2021 0 Single Point triflumizole_E CONF45 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2901464 RMSD=3.856e-09 Dipole=-1.1943642,1.4531076,-0.1314028 Quadrupole=-18.5353177,8.5910402,9.9442775,-0.8305705,8.2013194,-3.6236305 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.4038375885 1.2817631799 -0.3730578571 0 -2.1614471188 -1.9125179699 2.1022684898 0 -0.9123201074 -2.7037343042 0.5155761105 0 -0.1817926822 -1.0871225913 1.770467509 0 2.2740290293 2.030108996 0.4502283097 0 2.5220878446 -0.3283886892 -1.1540772971 0 0.2416858202 -0.4838932608 -1.0418816088 0 4.6870821943 -0.5418662448 -1.6230341019 0 1.2642415205 0.264658438 -0.9185960032 0 1.2814633648 1.7338549365 -0.5145473881 0 2.0210621391 1.4357006379 1.7395452389 0 -1.0631907202 -0.0121115942 -0.8477618489 0 3.2228118602 1.6858363546 2.6309521437 0 -1.8666082046 -0.5479442515 0.1770203598 0 -1.6351857028 0.9144841704 -1.7282946311 0 -3.1926188023 -0.1466915366 0.3271039162 0 2.790535379 -1.6959364331 -1.1835568256 0 4.4960466188 1.0038241525 2.1238759655 0 3.7145067025 0.3115201544 -1.4225985358 0 -1.2882994918 -1.5531506055 1.1333069172 0 -2.9589300355 1.3132919581 -1.5907773706 0 -3.7245481095 0.7789292724 -0.5603538499 0 4.1164161042 -1.8017933095 -1.4643253911 0 0.2869095898 2.0044242662 -0.1493184861 0 1.4993516444 2.3410145865 -1.3966436041 0 1.8584906789 0.3575174308 1.6228155827 0 1.1073974201 1.8739566064 2.1599085292 0 3.3799290875 2.7658737357 2.7258991235 0 2.9698618676 1.3140637805 3.6296278683 0 -1.0282641626 1.3192824782 -2.5290039581 0 -3.7989120919 -0.5514061893 1.1253923611 0 2.0257633547 -2.4264929388 -0.9881363032 0 5.3239748415 1.1512032375 2.822830888 0 4.3398498929 -0.0735976534 2.0066065055 0 4.8011459729 1.402059877 1.1533043066 0 3.7954723606 1.3830574694 -1.4768885161 0 -3.3842158129 2.0338261962 -2.2776602433 0 4.7020147094 -2.7023941525 -1.5581049876