Gaussian 16 GINC-DEPAZ14 PAULAPLA Optimization triflumizole_E CONF169 water EM64L-G16RevC.01 13-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-2950935/Gau-13621.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950935/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF169/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 CONF169 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 1.7297 1.3439 1.334 1.3369 1.399 1.4234 1.3943 1.3823 1.3708 1.2658 1.3914 1.2959 1.377 1.5158 1.093 1.0927 1.5172 1.097 1.0919 1.4001 1.3924 1.5216 1.0932 1.0931 1.3882 1.4974 1.3828 1.0817 1.3832 1.0806 1.3524 1.075 1.0907 1.0903 1.092 1.076 1.3844 1.0812 1.0779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 115.9429 125.6546 127.8389 106.4281 122.3183 105.6321 117.0618 116.7893 126.1274 113.3484 107.2042 112.4874 108.5108 108.3074 106.7045 112.702 111.1124 106.6444 110.2433 109.4092 106.4632 121.492 119.7223 118.6309 115.1524 109.155 106.6502 109.8302 109.4995 106.1357 120.4434 119.6273 119.9288 121.1228 119.4647 119.4116 119.6139 120.8089 119.5771 105.4406 122.5891 131.9703 112.259 110.5468 111.7157 106.8253 107.9938 107.2434 111.77 123.3976 124.8315 106.6264 106.6295 111.7987 106.9086 112.3618 112.1317 119.3498 119.7987 120.8514 119.3978 119.7774 120.8243 110.7283 121.6846 127.587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 70.3618 -169.9252 -52.9352 100.1943 -24.1098 -139.7367 5.5718 -176.0085 -170.7628 7.6569 -177.2189 2.8365 -0.2362 179.8192 176.9706 -2.7147 0.0751 -179.6102 -177.8102 3.9363 -96.0887 88.4977 0.1167 179.7966 -0.275 179.8244 50.9676 -67.9964 176.5327 -130.7747 110.2613 -5.2096 -63.3421 60.7023 174.9675 61.4385 -174.517 -60.2518 178.1947 -57.7608 56.5043 -176.7359 3.5011 -1.2736 178.9634 176.9533 -2.7106 1.4087 -178.2552 65.2292 -175.5996 -56.257 -58.4591 60.712 -179.9454 -174.6335 -55.4624 63.8802 0.3857 -179.491 -179.852 0.2712 60.2677 -179.8806 -59.4282 -119.4966 0.3551 120.8076 -0.6442 179.3365 179.0198 -0.9994 -179.857 0.4058 0.0213 -179.7159 0.3179 -179.7888 -179.7449 0.1484 179.9825 -0.2813 0.002 179.7382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2176.9753287564 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= 1.31D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.74D-07 NBFU= 602 Berny optimization. local minimum Step number 13 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00291 0.00482 0.00492 0.00733 0.00829 0.01411 0.01660 0.01892 0.01929 0.02123 0.02208 0.02263 0.02272 0.02277 0.02301 0.02302 0.02308 0.02321 0.02373 0.02499 0.02575 0.02777 0.03125 0.03511 0.04480 0.04922 0.05374 0.05502 0.05611 0.05666 0.05938 0.07482 0.07805 0.08753 0.10548 0.11262 0.11774 0.11976 0.12466 0.14247 0.14715 0.15404 0.15973 0.15995 0.16000 0.16003 0.16004 0.16031 0.16093 0.16143 0.20271 0.21664 0.22178 0.22511 0.23472 0.23635 0.24227 0.24441 0.24886 0.24989 0.24999 0.25005 0.25296 0.25602 0.26879 0.28345 0.28758 0.29743 0.30304 0.31271 0.32643 0.33002 0.33986 0.34258 0.34466 0.34487 0.34547 0.34600 0.34619 0.34711 0.34881 0.35544 0.35820 0.35872 0.35955 0.36280 0.36553 0.36681 0.39854 0.42964 0.43439 0.44105 0.44493 0.46410 0.46855 0.47355 0.47865 0.48278 0.48781 0.49694 0.50954 0.53526 0.54563 0.56218 0.57575 0.57836 0.66694 0.90160 -3.94963764e-08 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 3.33215 2.57453 2.55242 2.56743 2.68081 2.73871 2.66082 2.63424 2.60897 2.40624 2.65706 2.47337 2.63089 2.87719 2.06389 2.06054 2.87733 2.06804 2.06486 2.65918 2.64406 2.89234 2.07038 2.07206 2.63614 2.83970 2.62409 2.04543 2.62108 2.04273 2.56818 2.03187 2.06618 2.06659 2.06794 2.03371 2.62790 2.04549 2.03775 2.01466 2.20670 2.21806 1.85824 2.12375 1.84193 2.05105 2.02698 2.20514 1.97263 1.86420 1.95352 1.89688 1.88881 1.88522 1.95871 1.91624 1.84597 1.93344 1.92375 1.88234 2.12688 2.08494 2.06861 1.99947 1.89637 1.86381 1.92071 1.91703 1.86070 2.10690 2.09471 2.08149 2.11328 2.07710 2.09271 2.08021 2.09987 2.10309 1.84325 2.12721 2.31268 1.94447 1.93147 1.94116 1.87522 1.88410 1.88483 1.94962 2.14084 2.19268 1.85478 1.84938 1.96136 1.85710 1.96897 1.96332 2.08101 2.09704 2.10512 2.08110 2.08608 2.11600 1.93172 2.12178 2.22968 1.20218 -2.99584 -0.93586 1.77465 -0.38372 -2.41024 0.19717 -2.95001 -2.92043 0.21557 -3.12358 0.02763 -0.00194 -3.13392 3.11936 -0.01183 -0.00211 -3.13330 -3.08849 0.05934 -1.61681 1.60554 0.00513 3.13595 -0.00644 3.13151 0.92568 -1.14056 3.09943 -2.22207 1.99487 -0.04832 -1.12048 1.03520 3.03613 1.02824 -3.09927 -1.09834 3.11016 -1.01735 0.98358 -3.08743 0.06757 -0.02587 3.12913 3.09218 -0.06368 0.02865 -3.12721 1.13031 -3.06770 -0.97261 -1.01227 1.07290 -3.11520 -3.05561 -0.97044 1.12465 0.00824 -3.12837 3.13653 -0.00008 1.02682 3.12340 -1.05874 -2.10156 -0.00498 2.09606 -0.01367 3.12357 -3.14086 -0.00363 -3.13466 0.00739 0.00194 -3.13920 0.00515 -3.13251 3.13567 -0.00200 3.13727 -0.00477 0.00005 3.14119 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00003 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 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0.00004 -0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00004 -0.00003 0.00006 -0.00004 -0.00002 0.00006 0.00023 0.00020 0.00018 -0.00029 -0.00029 -0.00029 -0.00034 -0.00038 0.00004 0.00001 0.00021 0.00024 -0.00011 -0.00008 -0.00021 -0.00037 0.00011 -0.00004 0.00018 0.00022 -0.00032 -0.00028 -0.00006 0.00010 -0.00001 -0.00000 -0.00028 -0.00028 -0.00024 -0.00032 -0.00032 -0.00028 -0.00003 0.00000 -0.00002 -0.00007 -0.00003 -0.00005 -0.00001 0.00003 0.00001 0.00009 0.00008 0.00005 0.00004 -0.00008 -0.00008 -0.00004 -0.00004 0.00002 0.00000 -0.00004 -0.00004 -0.00006 -0.00009 -0.00000 -0.00002 -0.00005 -0.00001 -0.00003 0.00000 -0.00001 -0.00012 -0.00015 -0.00016 -0.00013 -0.00016 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 0.00007 0.00007 0.00004 0.00003 0.00004 0.00004 0.00004 0.00004 3.33224 2.57453 2.55244 2.56741 2.68082 2.73878 2.66078 2.63424 2.60894 2.40626 2.65705 2.47333 2.63089 2.87717 2.06390 2.06054 2.87731 2.06805 2.06485 2.65922 2.64405 2.89234 2.07037 2.07206 2.63618 2.83962 2.62411 2.04543 2.62106 2.04273 2.56818 2.03187 2.06617 2.06659 2.06793 2.03371 2.62786 2.04548 2.03775 2.01459 2.20666 2.21810 1.85823 2.12379 1.84196 2.05108 2.02699 2.20510 1.97266 1.86421 1.95351 1.89683 1.88883 1.88520 1.95874 1.91619 1.84593 1.93346 1.92375 1.88238 2.12686 2.08493 2.06864 1.99955 1.89638 1.86377 1.92069 1.91700 1.86069 2.10686 2.09473 2.08152 2.11329 2.07711 2.09270 2.08020 2.09988 2.10310 1.84326 2.12719 2.31268 1.94451 1.93144 1.94118 1.87521 1.88411 1.88481 1.94963 2.14086 2.19265 1.85476 1.84939 1.96137 1.85708 1.96895 1.96336 2.08097 2.09705 2.10516 2.08107 2.08606 2.11606 1.93168 2.12175 2.22974 1.20241 -2.99564 -0.93569 1.77436 -0.38401 -2.41053 0.19683 -2.95039 -2.92038 0.21558 -3.12337 0.02787 -0.00205 -3.13400 3.11914 -0.01220 -0.00200 -3.13334 -3.08831 0.05956 -1.61713 1.60526 0.00507 3.13605 -0.00645 3.13150 0.92540 -1.14084 3.09919 -2.22239 1.99455 -0.04860 -1.12051 1.03520 3.03611 1.02817 -3.09930 -1.09839 3.11015 -1.01732 0.98359 -3.08735 0.06764 -0.02582 3.12916 3.09210 -0.06376 0.02861 -3.12726 1.13033 -3.06770 -0.97265 -1.01231 1.07284 -3.11529 -3.05561 -0.97046 1.12460 0.00823 -3.12839 3.13653 -0.00009 1.02670 3.12325 -1.05890 -2.10169 -0.00514 2.09589 -0.01366 3.12357 -3.14086 -0.00363 -3.13469 0.00736 0.00192 -3.13922 0.00522 -3.13244 3.13571 -0.00196 3.13731 -0.00474 0.00010 3.14123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.001149 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.966731e-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 1.7633 1.3624 1.3507 1.3586 1.4186 1.4493 1.408 1.394 1.3806 1.2733 1.4061 1.3089 1.3922 1.5225 1.0922 1.0904 1.5226 1.0944 1.0927 1.4072 1.3992 1.5306 1.0956 1.0965 1.395 1.5027 1.3886 1.0824 1.387 1.081 1.359 1.0752 1.0934 1.0936 1.0943 1.0762 1.3906 1.0824 1.0783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 115.4317 126.4344 127.0856 106.469 121.6817 105.535 117.5162 116.1376 126.3453 113.0233 106.811 111.9283 108.6831 108.2207 108.0153 112.2258 109.7927 105.7662 110.7782 110.2226 107.8501 121.8614 119.4584 118.5229 114.5613 108.6539 106.7884 110.0486 109.8376 106.6103 120.7168 120.0183 119.2605 121.0823 119.0093 119.9034 119.1872 120.3138 120.4983 105.6104 121.88 132.5066 111.41 110.6653 111.2203 107.4421 107.9509 107.9927 111.7049 122.6611 125.6311 106.2709 105.9619 112.3779 106.4038 112.8136 112.4902 119.2332 120.1518 120.6145 119.2384 119.5238 121.2378 110.6794 121.5689 127.7513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 68.8797 -171.6491 -53.6211 101.6797 -21.9854 -138.0966 11.2971 -169.0232 -167.3283 12.3514 -178.9679 1.583 -0.1114 -179.5604 178.726 -0.678 -0.1209 -179.5248 -176.9573 3.3997 -92.6364 91.9908 0.2941 179.6768 -0.369 179.4222 53.0376 -65.3495 177.5841 -127.3151 114.2978 -2.7687 -64.1989 59.3125 173.9572 58.9136 -177.575 -62.9303 178.199 -58.2897 56.3551 -176.8969 3.8712 -1.4824 179.2858 177.1688 -3.6486 1.6414 -179.176 64.7621 -175.7664 -55.7267 -57.9989 61.4726 -178.4876 -175.0736 -55.6021 64.4377 0.4721 -179.2422 179.7097 -0.0046 58.8323 178.9578 -60.6616 -120.4107 -0.2852 120.0954 -0.783 178.9675 -179.9583 -0.2078 -179.6025 0.4234 0.1112 -179.8629 0.2952 -179.4798 179.6606 -0.1144 179.7524 -0.2736 0.0031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0439741760 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 6.037228 0.000000 5.150477 2.147456 0.000000 6.048190 2.149801 2.145788 0.000000 7.484698 4.538408 6.413577 5.836844 0.000000 8.044542 3.894824 5.733450 4.278717 2.910029 0.000000 5.900726 2.950666 4.191396 2.887304 3.513322 2.269867 0.000000 10.243989 5.582180 7.524323 5.998443 4.149106 2.208224 4.453518 0.000000 6.698132 3.041324 4.781161 3.645688 2.436342 1.394306 1.265815 3.554472 0.000000 6.596473 3.162809 5.021795 4.498552 1.399016 2.479284 2.482417 4.214791 1.515792 0.000000 7.274436 5.475011 7.124662 6.486166 1.423400 3.573357 3.816540 4.888502 3.042208 2.392833 0.000000 4.510795 2.959783 3.644240 2.955504 4.008325 3.582317 1.391381 5.786632 2.328393 2.904938 4.137068 0.000000 7.060412 6.229389 7.693530 7.419694 2.448411 5.013239 4.918000 6.336371 4.284740 3.321791 1.517157 4.864654 0.000000 3.985065 2.354285 2.354093 2.353259 4.894810 4.494407 2.435472 6.620674 3.267696 3.611258 5.244342 1.400110 5.808581 0.000000 3.982314 4.266569 4.755002 4.254013 4.295489 4.401021 2.407484 6.575884 3.185595 3.537463 3.962378 1.392446 4.425351 2.401572 0.000000 2.693267 3.422509 2.697715 3.429722 5.820103 5.813607 3.699475 7.965826 4.521969 4.632834 6.010967 2.420142 6.277138 1.388212 2.770957 0.000000 8.656863 4.659370 6.238312 4.422198 4.215259 1.382320 2.778100 2.245707 2.470187 3.799706 4.653726 4.163463 6.135367 5.078264 4.952707 6.414964 0.000000 5.837689 5.706727 6.879866 6.991229 3.059410 5.507713 4.868932 7.133253 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6.202772 1.075221 6.898960 3.246822 4.998181 5.934827 6.612865 2.231077 4.758258 4.886443 4.354264 5.033069 7.100073 6.778309 4.304169 7.030157 0.000000 5.848502 4.928017 6.143859 6.522398 2.837334 5.338864 4.759890 6.936428 4.258382 2.953114 2.884217 4.314322 2.181709 4.700257 4.211414 4.946900 6.592570 1.093375 5.670258 5.445206 4.479303 4.830678 7.420927 3.409185 2.295600 3.253221 3.872590 2.509850 3.080625 4.395665 5.591742 6.910821 0.000000 5.917718 6.512009 7.489439 7.882487 4.073502 6.627227 5.910096 8.220936 5.569741 4.460273 3.505784 5.312209 2.172548 5.813638 4.745370 5.786791 7.754581 1.093594 7.026452 6.821987 4.705564 5.250023 8.613572 5.085072 3.798619 3.805732 4.316941 2.520722 2.481139 4.740304 6.473899 7.964623 1.763016 0.000000 4.797019 5.273054 6.178910 6.344734 3.421200 5.399414 4.308776 7.268250 4.206934 3.414467 2.814004 3.609041 2.180046 4.237282 2.976938 4.314833 6.418655 1.094306 6.080051 5.384496 3.078035 3.779629 7.439667 4.244344 2.619854 2.633154 3.807852 3.082087 2.545719 3.045825 5.155223 6.480159 1.769319 1.769966 0.000000 9.241617 4.497813 6.652340 5.705088 2.558217 2.160543 4.052433 2.124251 2.818865 2.669569 3.754388 5.098572 4.975437 5.780697 5.904956 7.015554 3.253243 5.586217 1.076190 5.543676 7.112379 7.585459 3.200129 2.366871 3.747349 4.134066 3.788210 5.011436 5.803529 5.785278 7.681357 4.231649 5.148949 6.581148 5.852797 0.000000 2.874691 6.027882 6.019999 6.030772 5.864691 6.529627 4.568321 8.683850 5.300402 5.368622 5.160051 3.406158 5.056470 3.871052 2.147052 3.400801 7.052961 4.303521 7.673772 5.373706 1.082426 2.153741 8.340934 6.264233 4.553584 4.321279 5.977326 6.108356 4.961800 2.471921 4.292740 6.608244 4.841708 4.667009 3.218106 7.837621 0.000000 10.943553 6.648821 8.319787 6.429357 5.806671 3.248304 5.019277 2.161694 4.586234 5.702930 6.236614 6.417274 7.756061 7.326732 7.127543 8.680713 2.191843 8.554761 3.174098 7.088868 8.507180 9.186861 1.078331 5.856342 6.628085 6.013719 5.899066 8.115556 8.156484 6.739727 9.439646 2.746371 8.471522 9.613800 8.424610 4.184370 9.155851 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3241029 0.1656795 0.1275528 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= 621 621 621 621 621 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 2165.6515756099 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 -0.0443134337 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 2156.5770440629 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 -0.0432556277 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 2162.2757781935 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 -0.0438641174 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 2167.1731249930 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 -0.0444112223 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 2166.4554545278 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 -0.0441836441 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 2166.4141383667 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 -0.0442735396 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 2166.7939934504 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 -0.0442992880 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 2166.3755720090 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 -0.0442548856 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 2166.5456478378 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 -0.0442683087 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 2166.3639639158 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 -0.0442516471 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 2166.3603470105 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 -0.0442533464 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 2166.3255949886 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 -0.0442526565 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= 1.35D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.48D-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= 621 618 618 618 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69465370186 -1579.89272739419 -0.198073692328 -1580.16857687970 -0.275849485509 -1580.19164540595 -0.023068526253 -1580.20289248180 -0.011247075845 -1580.20335338857 -0.000460906774 -1580.20342015004 -0.000066761467 -1580.20342605748 -0.000005907438 -1580.20342638516 -0.000000327678 -1580.20342645248 -0.000000067329 -1580.20342645680 -0.000000004315 -1580.20342645716 -0.000000000359 -1580.20342645713 0.000000000028 -1580.20342645723 -0.000000000102 -1580.20342645723 0.000000000003 -1580.20342646 15 1.575504945899e+03 -8.069451757423e+03 2.736802357632e+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. -1.39555941e+00 1.85881576e+00 -6.61037631e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 -0.013770395 0.006547192 0.002004573 0.012266115 -0.000714789 0.010625522 -0.012413104 -0.007000149 0.007823091 0.004547843 -0.012604096 -0.011538122 0.009858238 0.000569854 0.007483468 -0.001213822 0.000842420 0.000649105 -0.001982971 -0.004393259 -0.007472822 0.015234967 -0.005123607 0.001452062 -0.000457115 0.002700001 0.005411564 -0.010594830 -0.006646805 0.004195595 0.000086370 0.008869693 -0.010124445 -0.001305659 0.001920151 0.000160268 0.000907836 0.002805963 0.000268916 -0.001322899 0.000694891 -0.000724205 0.002086470 0.003858244 -0.003926418 -0.004370357 -0.002463760 0.002953403 -0.003673114 -0.003007630 -0.009378489 -0.004192558 0.000659364 0.001199004 -0.000644909 0.007566735 0.014829925 -0.004113305 0.014109708 -0.003291769 0.000828167 0.004292789 -0.002560594 0.006959744 -0.003590889 -0.000671536 0.003565176 -0.007200389 -0.010588068 0.001275305 -0.000974721 -0.000427146 0.000868416 0.000152531 -0.001178098 -0.001097587 -0.001836537 0.001587119 0.001833003 -0.000731809 0.000495077 0.001533456 -0.000549181 0.001360114 0.000115999 0.001692667 -0.001729721 0.001450034 -0.000146309 0.000555991 0.000463549 -0.001348218 0.000501553 -0.000321501 0.000506205 0.000519289 0.000697105 -0.001919143 0.000868522 -0.000356230 0.002444223 0.000994867 -0.000489924 -0.001285442 -0.001501491 -0.001790795 0.000618174 -0.000141571 -0.000712254 0.000924499 -0.000191068 0.000245536 -0.000238569 -0.000493465 0.015234967 0.005131943 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.20742928783 -1580.20743099851 -0.000001710681 -1580.20743098275 0.000000015760 -1580.20743102464 -0.000000041890 -1580.20743102511 -0.000000000465 -1580.20743102561 -0.000000000504 -1580.20743102565 -0.000000000033 -1580.20743102566 -0.000000000020 -1580.20743102563 0.000000000037 -1580.20743103 9 1.574848219950e+03 -8.047628094662e+03 2.726281430325e+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) PT106087.200S Mon Dec 13 18:20:09 2021 -1.47982565e+00 1.87518102e+00 -7.59812570e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.207431 2.907E-9 1.478E-5 -18.2999687,6.1058074,12.1941614,7.6962643,-2.4525158,-2.3488941 C01 [X(C15H15Cl1F3N3O1)] -0.9882893 2.2495224 -0.4964236 -0.000020002 0.000010784 -0.000012704 -0.000014263 0.000002471 -0.000006376 0.000001770 0.000008143 -0.000006591 -0.000005618 0.000012958 0.000013814 0.000015838 -0.000023459 0.000023311 0.000011252 0.000035617 0.000029614 -0.000021386 -0.000002830 -0.000006040 -0.000028603 0.000014342 0.000027866 0.000043765 -0.000027519 0.000010151 -0.000006988 0.000002620 -0.000020757 0.000000694 0.000044058 -0.000017661 -0.000006014 0.000017049 -0.000009090 -0.000001900 -0.000016777 -0.000003659 0.000016927 -0.000041634 0.000016314 0.000014863 -0.000015019 -0.000005336 -0.000026650 0.000022455 -0.000010359 -0.000006496 -0.000006469 0.000015538 0.000005888 0.000000165 -0.000005888 -0.000002442 -0.000024697 -0.000017896 0.000004845 -0.000004808 -0.000009332 -0.000024524 0.000017805 -0.000007907 0.000045406 -0.000020142 -0.000017533 0.000009239 -0.000010519 0.000004015 -0.000011096 0.000000789 0.000008548 -0.000003060 0.000003040 0.000006135 -0.000001555 -0.000006606 0.000000671 -0.000001729 -0.000003982 0.000007095 -0.000006152 0.000003824 -0.000001525 0.000000934 0.000001245 -0.000003520 0.000006257 -0.000001067 -0.000003512 -0.000001108 0.000004808 -0.000009942 0.000006846 -0.000004588 0.000008553 -0.000008795 0.000006306 -0.000003783 -0.000003088 0.000002850 -0.000007842 -0.000002592 0.000003837 -0.000005330 0.000002429 0.000003570 0.000012056 0.000007930 -0.000004232 -0.000009577 0.000009175 -0.000004388 0.000018479 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-DEPAZ14 PAULAPLA Optimization triflumizole_E CONF169 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 CONF169 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/CONF169/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 1.7633 1.3624 1.3507 1.3586 1.4186 1.4493 1.408 1.394 1.3806 1.2733 1.4061 1.3089 1.3922 1.5225 1.0922 1.0904 1.5226 1.0944 1.0927 1.4072 1.3992 1.5306 1.0956 1.0965 1.395 1.5027 1.3886 1.0824 1.387 1.081 1.359 1.0752 1.0934 1.0936 1.0943 1.0762 1.3906 1.0824 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 38 115.4317 126.4344 127.0856 106.469 121.6817 105.535 117.5162 116.1376 126.3453 113.0233 106.811 111.9283 108.6831 108.2207 108.0153 112.2258 109.7927 105.7662 110.7782 110.2226 107.8501 121.8614 119.4584 118.5229 114.5613 108.6539 106.7884 110.0486 109.8376 106.6103 120.7168 120.0183 119.2605 121.0823 119.0093 119.9034 119.1872 120.3138 120.4983 105.6104 121.88 132.5066 111.41 110.6653 111.2203 107.4421 107.9509 107.9927 111.7049 122.6611 125.6311 106.2709 105.9619 112.3779 106.4038 112.8136 112.4902 119.2332 120.1518 120.6145 119.2384 119.5238 121.2378 110.6794 121.5689 127.7513 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 68.8797 -171.6491 -53.6211 101.6797 -21.9854 -138.0966 11.2971 -169.0232 -167.3283 12.3514 -178.9679 1.583 -0.1114 -179.5604 178.726 -0.678 -0.1209 -179.5248 -176.9573 3.3997 -92.6364 91.9908 0.2941 179.6768 -0.369 179.4222 53.0376 -65.3495 177.5841 -127.3151 114.2978 -2.7687 -64.1989 59.3125 173.9572 58.9136 -177.575 -62.9303 178.199 -58.2897 56.3551 -176.8969 3.8712 -1.4824 179.2858 177.1688 -3.6486 1.6414 -179.176 64.7621 -175.7664 -55.7267 -57.9989 61.4726 -178.4876 -175.0736 -55.6021 64.4377 0.4721 -179.2422 179.7097 -0.0046 58.8323 178.9578 -60.6616 -120.4107 -0.2852 120.0954 -0.783 178.9675 -179.9583 -0.2078 -179.6025 0.4234 0.1112 -179.8629 0.2952 -179.4798 179.6606 -0.1144 179.7524 -0.2736 0.0031 179.9772 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00299 0.00310 0.00360 0.00423 0.00566 0.00604 0.00809 0.01186 0.01530 0.01656 0.01767 0.01832 0.01951 0.02046 0.02261 0.02518 0.02636 0.02702 0.02741 0.02788 0.03199 0.03450 0.03827 0.04393 0.04507 0.04600 0.04750 0.05183 0.05817 0.05896 0.06549 0.06840 0.07201 0.09066 0.09822 0.09880 0.10430 0.10739 0.10793 0.11236 0.11266 0.11920 0.11974 0.12007 0.12100 0.12418 0.14024 0.14400 0.14545 0.15469 0.15786 0.16728 0.18182 0.18908 0.19423 0.19562 0.20598 0.21117 0.22065 0.23152 0.23285 0.23576 0.23833 0.24091 0.24378 0.24997 0.25107 0.26284 0.27250 0.28696 0.29741 0.30596 0.31087 0.32175 0.32257 0.32532 0.32687 0.33106 0.33170 0.33321 0.33424 0.33871 0.34177 0.34686 0.35195 0.36007 0.36210 0.36299 0.36533 0.37069 0.37214 0.37869 0.38415 0.39097 0.39582 0.39857 0.42052 0.44216 0.44849 0.45714 0.46692 0.46862 0.49559 0.50433 0.51485 0.57628 0.59877 0.91194 Angle between quadratic step and forces= 72.46 degrees. 1 2 0.00028968 0.00000007 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.33215 2.57453 2.55242 2.56743 2.68081 2.73871 2.66082 2.63424 2.60897 2.40624 2.65706 2.47337 2.63089 2.87719 2.06389 2.06054 2.87733 2.06804 2.06486 2.65918 2.64406 2.89234 2.07038 2.07206 2.63614 2.83970 2.62409 2.04543 2.62108 2.04273 2.56818 2.03187 2.06618 2.06659 2.06794 2.03371 2.62790 2.04549 2.03775 2.01466 2.20670 2.21806 1.85824 2.12375 1.84193 2.05105 2.02698 2.20514 1.97263 1.86420 1.95352 1.89688 1.88881 1.88522 1.95871 1.91624 1.84597 1.93344 1.92375 1.88234 2.12688 2.08494 2.06861 1.99947 1.89637 1.86381 1.92071 1.91703 1.86070 2.10690 2.09471 2.08149 2.11328 2.07710 2.09271 2.08021 2.09987 2.10309 1.84325 2.12721 2.31268 1.94447 1.93147 1.94116 1.87522 1.88410 1.88483 1.94962 2.14084 2.19268 1.85478 1.84938 1.96136 1.85710 1.96897 1.96332 2.08101 2.09704 2.10512 2.08110 2.08608 2.11600 1.93172 2.12178 2.22968 1.20218 -2.99584 -0.93586 1.77465 -0.38372 -2.41024 0.19717 -2.95001 -2.92043 0.21557 -3.12358 0.02763 -0.00194 -3.13392 3.11936 -0.01183 -0.00211 -3.13330 -3.08849 0.05934 -1.61681 1.60554 0.00513 3.13595 -0.00644 3.13151 0.92568 -1.14056 3.09943 -2.22207 1.99487 -0.04832 -1.12048 1.03520 3.03613 1.02824 -3.09927 -1.09834 3.11016 -1.01735 0.98358 -3.08743 0.06757 -0.02587 3.12913 3.09218 -0.06368 0.02865 -3.12721 1.13031 -3.06770 -0.97261 -1.01227 1.07290 -3.11520 -3.05561 -0.97044 1.12465 0.00824 -3.12837 3.13653 -0.00008 1.02682 3.12340 -1.05874 -2.10156 -0.00498 2.09606 -0.01367 3.12357 -3.14086 -0.00363 -3.13466 0.00739 0.00194 -3.13920 0.00515 -3.13251 3.13567 -0.00200 3.13727 -0.00477 0.00005 3.14119 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00003 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00004 -0.00000 -0.00005 0.00002 0.00015 -0.00009 0.00002 -0.00004 0.00004 0.00001 -0.00006 0.00001 -0.00003 0.00002 -0.00000 -0.00006 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00006 -0.00006 0.00004 0.00000 -0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00004 -0.00001 -0.00000 -0.00011 -0.00005 0.00004 -0.00001 0.00003 0.00003 0.00005 0.00001 -0.00006 0.00004 0.00003 0.00000 -0.00004 0.00005 -0.00009 0.00004 -0.00009 -0.00007 0.00005 0.00001 0.00005 -0.00002 -0.00003 0.00005 0.00013 0.00001 -0.00004 -0.00003 -0.00006 -0.00004 -0.00008 0.00003 0.00005 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00008 -0.00005 0.00003 -0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00007 0.00001 0.00006 -0.00005 -0.00004 0.00009 -0.00004 -0.00003 0.00007 0.00043 0.00042 0.00033 -0.00042 -0.00045 -0.00043 -0.00030 -0.00032 0.00045 0.00042 0.00052 0.00057 -0.00010 -0.00005 -0.00052 -0.00068 0.00011 -0.00006 0.00022 0.00025 -0.00035 -0.00031 -0.00007 0.00010 0.00000 -0.00003 -0.00035 -0.00039 -0.00028 -0.00038 -0.00041 -0.00031 -0.00016 -0.00009 -0.00015 -0.00021 -0.00014 -0.00020 -0.00011 -0.00004 -0.00009 0.00013 0.00005 0.00009 0.00001 -0.00011 -0.00012 -0.00006 -0.00007 0.00010 0.00007 0.00002 0.00000 -0.00002 -0.00008 0.00010 0.00007 0.00002 -0.00004 -0.00003 0.00004 0.00005 -0.00025 -0.00026 -0.00027 -0.00032 -0.00034 -0.00034 -0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00003 -0.00004 -0.00004 0.00006 0.00010 0.00000 0.00004 0.00006 0.00005 0.00006 0.00006 0.00015 -0.00004 -0.00000 -0.00005 0.00002 0.00015 -0.00009 0.00002 -0.00004 0.00004 0.00001 -0.00006 0.00001 -0.00003 0.00002 -0.00000 -0.00006 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00006 -0.00006 0.00004 0.00000 -0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00004 -0.00001 -0.00000 -0.00011 -0.00005 0.00004 -0.00001 0.00003 0.00003 0.00005 0.00001 -0.00006 0.00004 0.00003 0.00000 -0.00004 0.00005 -0.00009 0.00004 -0.00009 -0.00007 0.00005 0.00001 0.00005 -0.00002 -0.00003 0.00005 0.00013 0.00001 -0.00004 -0.00003 -0.00006 -0.00004 -0.00008 0.00003 0.00005 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00008 -0.00005 0.00003 -0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00007 0.00001 0.00006 -0.00005 -0.00004 0.00009 -0.00004 -0.00003 0.00007 0.00043 0.00042 0.00033 -0.00042 -0.00045 -0.00043 -0.00030 -0.00032 0.00045 0.00042 0.00052 0.00057 -0.00010 -0.00005 -0.00052 -0.00068 0.00011 -0.00006 0.00022 0.00025 -0.00035 -0.00031 -0.00007 0.00010 0.00000 -0.00003 -0.00035 -0.00039 -0.00028 -0.00038 -0.00041 -0.00031 -0.00016 -0.00009 -0.00015 -0.00021 -0.00014 -0.00020 -0.00011 -0.00004 -0.00009 0.00013 0.00005 0.00009 0.00001 -0.00011 -0.00012 -0.00006 -0.00007 0.00010 0.00007 0.00002 0.00000 -0.00002 -0.00008 0.00010 0.00007 0.00002 -0.00004 -0.00003 0.00004 0.00005 -0.00025 -0.00026 -0.00027 -0.00032 -0.00034 -0.00034 -0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00003 -0.00004 -0.00004 0.00006 0.00010 0.00000 0.00004 0.00006 0.00005 0.00006 0.00006 3.33229 2.57449 2.55242 2.56738 2.68083 2.73886 2.66073 2.63425 2.60893 2.40627 2.65707 2.47331 2.63090 2.87715 2.06391 2.06054 2.87727 2.06806 2.06484 2.65921 2.64405 2.89233 2.07037 2.07207 2.63619 2.83964 2.62412 2.04543 2.62105 2.04273 2.56819 2.03187 2.06617 2.06659 2.06794 2.03371 2.62786 2.04547 2.03775 2.01455 2.20665 2.21810 1.85823 2.12378 1.84196 2.05110 2.02699 2.20508 1.97267 1.86423 1.95352 1.89684 1.88886 1.88513 1.95875 1.91616 1.84590 1.93350 1.92376 1.88239 2.12686 2.08491 2.06867 1.99961 1.89638 1.86377 1.92068 1.91697 1.86066 2.10683 2.09474 2.08154 2.11330 2.07710 2.09270 2.08021 2.09988 2.10309 1.84325 2.12720 2.31268 1.94455 1.93142 1.94119 1.87519 1.88410 1.88479 1.94963 2.14086 2.19264 1.85478 1.84940 1.96136 1.85710 1.96894 1.96333 2.08094 2.09705 2.10518 2.08105 2.08605 2.11609 1.93168 2.12174 2.22975 1.20260 -2.99542 -0.93554 1.77422 -0.38417 -2.41067 0.19687 -2.95033 -2.91998 0.21600 -3.12306 0.02820 -0.00204 -3.13397 3.11884 -0.01251 -0.00200 -3.13335 -3.08827 0.05958 -1.61716 1.60523 0.00507 3.13605 -0.00644 3.13148 0.92533 -1.14095 3.09914 -2.22245 1.99446 -0.04863 -1.12065 1.03510 3.03598 1.02803 -3.09941 -1.09854 3.11005 -1.01739 0.98349 -3.08730 0.06762 -0.02579 3.12913 3.09207 -0.06380 0.02858 -3.12728 1.13041 -3.06763 -0.97260 -1.01227 1.07288 -3.11528 -3.05551 -0.97037 1.12467 0.00820 -3.12840 3.13657 -0.00003 1.02657 3.12314 -1.05901 -2.10189 -0.00531 2.09572 -0.01367 3.12356 -3.14086 -0.00363 -3.13469 0.00736 0.00190 -3.13924 0.00521 -3.13242 3.13567 -0.00196 3.13733 -0.00472 0.00012 3.14125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.001249 0.000290 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.210367e-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 1.7633 1.3624 1.3507 1.3586 1.4186 1.4493 1.408 1.394 1.3806 1.2733 1.4061 1.3089 1.3922 1.5225 1.0922 1.0904 1.5226 1.0944 1.0927 1.4072 1.3992 1.5306 1.0956 1.0965 1.395 1.5027 1.3886 1.0824 1.387 1.081 1.359 1.0752 1.0934 1.0936 1.0943 1.0762 1.3906 1.0824 1.0783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 115.4317 126.4344 127.0856 106.469 121.6817 105.535 117.5162 116.1376 126.3453 113.0233 106.811 111.9283 108.6831 108.2207 108.0153 112.2258 109.7927 105.7662 110.7782 110.2226 107.8501 121.8614 119.4584 118.5229 114.5613 108.6539 106.7884 110.0486 109.8376 106.6103 120.7168 120.0183 119.2605 121.0823 119.0093 119.9034 119.1872 120.3138 120.4983 105.6104 121.88 132.5066 111.41 110.6653 111.2203 107.4421 107.9509 107.9927 111.7049 122.6611 125.6311 106.2709 105.9619 112.3779 106.4038 112.8136 112.4902 119.2332 120.1518 120.6145 119.2384 119.5238 121.2378 110.6794 121.5689 127.7513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 68.8797 -171.6491 -53.6211 101.6797 -21.9854 -138.0966 11.2971 -169.0232 -167.3283 12.3514 -178.9679 1.583 -0.1114 -179.5604 178.726 -0.678 -0.1209 -179.5248 -176.9573 3.3997 -92.6364 91.9908 0.2941 179.6768 -0.369 179.4222 53.0376 -65.3495 177.5841 -127.3151 114.2978 -2.7687 -64.1989 59.3125 173.9572 58.9136 -177.575 -62.9303 178.199 -58.2897 56.3551 -176.8969 3.8712 -1.4824 179.2858 177.1688 -3.6486 1.6414 -179.176 64.7621 -175.7664 -55.7267 -57.9989 61.4726 -178.4876 -175.0736 -55.6021 64.4377 0.4721 -179.2422 179.7097 -0.0046 58.8323 178.9578 -60.6616 -120.4107 -0.2852 120.0954 -0.783 178.9675 -179.9583 -0.2078 -179.6025 0.4234 0.1112 -179.8629 0.2952 -179.4798 179.6606 -0.1144 179.7524 -0.2736 0.0031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2166.3255949886 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 -0.0442526565 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.097183 0.000000 5.182625 2.170615 0.000000 6.099368 2.172550 2.169487 0.000000 7.478734 4.464910 6.353018 5.842401 0.000000 8.112943 3.896090 5.776760 4.345566 2.931745 0.000000 5.958112 2.977438 4.242673 2.947774 3.521404 2.293599 0.000000 10.326136 5.590358 7.581754 6.086238 4.181932 2.226147 4.497432 0.000000 6.747732 3.005938 4.778347 3.666080 2.453595 1.408047 1.273326 3.582728 0.000000 6.632098 3.065309 4.950457 4.475577 1.418623 2.487880 2.497483 4.225337 1.522541 0.000000 7.202008 5.393780 7.042877 6.476819 1.449264 3.599930 3.787887 4.954355 3.050542 2.424594 0.000000 4.553426 2.985027 3.677375 2.999124 3.999223 3.614292 1.406056 5.837079 2.340717 2.915158 4.076416 0.000000 6.964114 6.140078 7.585191 7.399916 2.467408 5.046559 4.906091 6.397726 4.305209 3.361435 1.522615 4.814416 0.000000 4.021789 2.381813 2.378320 2.380318 4.856775 4.525033 2.458860 6.668906 3.265056 3.580174 5.162794 1.407179 5.721463 0.000000 4.021320 4.299220 4.789507 4.301310 4.313917 4.441676 2.422751 6.634174 3.222381 3.594155 3.913579 1.399179 4.393158 2.412092 0.000000 2.724375 3.453649 2.708402 3.449916 5.781532 5.851363 3.730311 8.018922 4.531125 4.614077 5.921050 2.435469 6.172366 1.394985 2.788190 0.000000 8.763342 4.795727 6.433726 4.644681 4.200065 1.393978 2.832895 2.263069 2.501434 3.818959 4.602795 4.230015 6.099398 5.191507 4.977644 6.526658 0.000000 5.738360 5.595119 6.731020 6.939426 3.072443 5.539026 4.863433 7.182784 4.478803 3.397117 2.568727 4.376534 1.530561 4.981543 3.939223 5.161411 6.673320 0.000000 9.213096 4.547126 6.614183 5.345471 2.988385 1.380609 3.594099 1.308851 2.496623 2.935261 3.927461 4.827459 5.325074 5.625610 5.645859 6.936295 2.222714 5.979833 0.000000 5.219661 1.362382 1.350683 1.358626 5.248539 4.479314 2.904348 6.380047 3.470979 3.838951 5.901423 2.520716 6.606999 1.502703 3.794135 2.500662 5.130516 5.945807 5.410985 0.000000 2.731251 4.974685 4.967002 4.976025 5.325989 5.781118 3.701874 7.983830 4.494769 4.619230 4.860627 2.427355 4.956673 2.788629 1.388607 2.420367 6.351913 4.156720 6.946623 4.291290 0.000000 1.763295 4.618480 4.095360 4.618890 5.967806 6.363014 4.194882 8.581335 5.012259 5.037226 5.775941 2.790181 5.818753 2.399360 2.397532 1.387016 7.004269 4.770430 7.493571 3.772632 1.390623 0.000000 10.074746 5.709768 7.478921 5.705574 4.773002 2.193101 4.125786 1.392205 3.563754 4.631135 5.289996 5.528082 6.805174 6.436826 6.280117 7.795265 1.359023 7.546681 2.151137 6.225540 7.660246 8.313191 0.000000 7.192415 2.725773 4.788173 4.470675 2.025217 2.791200 3.145926 4.169805 2.139226 1.092161 3.326942 3.610209 4.148681 3.951463 4.496333 5.006829 4.160679 4.096912 2.881093 3.816821 5.443036 5.646666 4.784515 0.000000 5.623096 2.942760 4.483693 4.380778 2.087290 3.384635 2.618614 5.279700 2.131968 1.090393 2.675695 2.461285 3.204057 2.957486 2.996811 3.765372 4.614007 2.774171 4.002710 3.492720 3.791302 4.105014 5.571718 1.765895 0.000000 6.529222 5.110230 6.575460 5.872450 2.090958 3.363619 3.055195 5.046814 2.642961 2.480994 1.094362 3.272548 2.167539 4.499018 2.966372 5.255928 4.192885 2.828664 4.059826 5.385994 4.012366 5.039009 5.098383 3.543827 2.568594 0.000000 8.194156 6.213792 7.957464 7.195320 2.038350 3.756413 4.403429 4.689777 3.599119 3.209408 1.092678 4.908821 2.159282 6.082838 4.732727 6.913381 4.575876 3.503758 3.881381 6.759122 5.751112 6.754249 5.048262 4.011224 3.672318 1.767669 0.000000 7.863924 6.666819 8.236849 8.118862 2.705237 5.517692 5.709540 6.568421 4.933078 3.821728 2.141453 5.722179 1.095597 6.553310 5.428956 7.033251 6.634419 2.166258 5.529976 7.298751 5.990678 6.764505 7.168796 4.397655 3.810322 3.059428 2.464914 0.000000 7.147482 6.999166 8.331464 8.061389 3.376843 5.666696 5.429926 7.000064 4.977558 4.261706 2.117801 5.291459 1.096486 6.301834 4.611012 6.662847 6.556008 2.164240 6.030829 7.329201 5.082832 6.107878 7.278199 5.138830 4.079217 2.476545 2.424003 1.757677 0.000000 4.875567 5.020337 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5.785278 7.681357 4.231649 5.148949 6.581148 5.852797 0.000000 2.874691 6.027882 6.019999 6.030772 5.864691 6.529627 4.568321 8.683850 5.300402 5.368622 5.160051 3.406158 5.056470 3.871052 2.147052 3.400801 7.052961 4.303521 7.673772 5.373706 1.082426 2.153741 8.340934 6.264233 4.553584 4.321279 5.977326 6.108356 4.961800 2.471921 4.292740 6.608244 4.841708 4.667009 3.218106 7.837621 0.000000 10.943553 6.648821 8.319787 6.429357 5.806671 3.248304 5.019277 2.161694 4.586234 5.702930 6.236614 6.417274 7.756061 7.326732 7.127543 8.680713 2.191843 8.554761 3.174098 7.088868 8.507180 9.186861 1.078331 5.856342 6.628085 6.013719 5.899066 8.115556 8.156484 6.739727 9.439646 2.746371 8.471522 9.613800 8.424610 4.184370 9.155851 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3241029 0.1656795 0.1275528 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= 1.35D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.48D-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= 621 621 621 621 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20743102565 -1580.20743103 1 1.574848220386e+03 -8.047628094182e+03 2.726281429409e+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. 11773 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= 810000000 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= 3.00D+02 6.67D+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= 4.43D+01 1.21D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.54D-01 4.96D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.79D-03 4.93D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 8.33D-06 2.15D-04. 106 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.69D-08 1.14D-05. 47 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.41D-11 3.94D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 3.49D-14 2.03D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 5.79D-17 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 727 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.430 -19.257 261.359 1.305 -11.307 255.442 407.179 -16.565 275.040 2.891 -13.629 276.940 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT95538.700S Mon Dec 13 19:26:38 2021 -1.47982514e+00 1.87518113e+00 -7.59812534e-01 4.06429721e+02 -1.92574802e+01 2.61359424e+02 1.30475423e+00 -1.13073545e+01 2.55441667e+02 -5.3136 -0.0017 -0.0015 0.0005 2.1441 11.2682 27.3843 33.2410 38.1630 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 27.3548 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0.000023309 0.000011242 0.000035621 0.000029613 -0.000021404 -0.000002843 -0.000006065 -0.000028626 0.000014348 0.000027859 0.000043781 -0.000027517 0.000010176 -0.000006981 0.000002641 -0.000020753 0.000000693 0.000044050 -0.000017659 -0.000006035 0.000017067 -0.000009085 -0.000001901 -0.000016774 -0.000003659 0.000016924 -0.000041619 0.000016306 0.000014864 -0.000015021 -0.000005338 -0.000026645 0.000022459 -0.000010360 -0.000006497 -0.000006477 0.000015521 0.000005888 0.000000165 -0.000005888 -0.000002398 -0.000024716 -0.000017898 0.000004852 -0.000004804 -0.000009330 -0.000024529 0.000017797 -0.000007903 0.000045417 -0.000020148 -0.000017535 0.000009250 -0.000010514 0.000004041 -0.000011097 0.000000786 0.000008547 -0.000003063 0.000003039 0.000006134 -0.000001555 -0.000006606 0.000000670 -0.000001728 -0.000003982 0.000007095 -0.000006151 0.000003824 -0.000001525 0.000000934 0.000001245 -0.000003520 0.000006255 -0.000001069 -0.000003510 -0.000001107 0.000004808 -0.000009942 0.000006841 -0.000004587 0.000008551 -0.000008795 0.000006307 -0.000003783 -0.000003088 0.000002850 -0.000007842 -0.000002592 0.000003837 -0.000005330 0.000002426 0.000003572 0.000012058 0.000007930 -0.000004234 -0.000009576 0.000009171 -0.000004386 0.000018479 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 13-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/CONF169/ #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 CONF169 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 2166.3255949886 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 -0.0442526565 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.097183 0.000000 5.182625 2.170615 0.000000 6.099368 2.172550 2.169487 0.000000 7.478734 4.464910 6.353018 5.842401 0.000000 8.112943 3.896090 5.776760 4.345566 2.931745 0.000000 5.958112 2.977438 4.242673 2.947774 3.521404 2.293599 0.000000 10.326136 5.590358 7.581754 6.086238 4.181932 2.226147 4.497432 0.000000 6.747732 3.005938 4.778347 3.666080 2.453595 1.408047 1.273326 3.582728 0.000000 6.632098 3.065309 4.950457 4.475577 1.418623 2.487880 2.497483 4.225337 1.522541 0.000000 7.202008 5.393780 7.042877 6.476819 1.449264 3.599930 3.787887 4.954355 3.050542 2.424594 0.000000 4.553426 2.985027 3.677375 2.999124 3.999223 3.614292 1.406056 5.837079 2.340717 2.915158 4.076416 0.000000 6.964114 6.140078 7.585191 7.399916 2.467408 5.046559 4.906091 6.397726 4.305209 3.361435 1.522615 4.814416 0.000000 4.021789 2.381813 2.378320 2.380318 4.856775 4.525033 2.458860 6.668906 3.265056 3.580174 5.162794 1.407179 5.721463 0.000000 4.021320 4.299220 4.789507 4.301310 4.313917 4.441676 2.422751 6.634174 3.222381 3.594155 3.913579 1.399179 4.393158 2.412092 0.000000 2.724375 3.453649 2.708402 3.449916 5.781532 5.851363 3.730311 8.018922 4.531125 4.614077 5.921050 2.435469 6.172366 1.394985 2.788190 0.000000 8.763342 4.795727 6.433726 4.644681 4.200065 1.393978 2.832895 2.263069 2.501434 3.818959 4.602795 4.230015 6.099398 5.191507 4.977644 6.526658 0.000000 5.738360 5.595119 6.731020 6.939426 3.072443 5.539026 4.863433 7.182784 4.478803 3.397117 2.568727 4.376534 1.530561 4.981543 3.939223 5.161411 6.673320 0.000000 9.213096 4.547126 6.614183 5.345471 2.988385 1.380609 3.594099 1.308851 2.496623 2.935261 3.927461 4.827459 5.325074 5.625610 5.645859 6.936295 2.222714 5.979833 0.000000 5.219661 1.362382 1.350683 1.358626 5.248539 4.479314 2.904348 6.380047 3.470979 3.838951 5.901423 2.520716 6.606999 1.502703 3.794135 2.500662 5.130516 5.945807 5.410985 0.000000 2.731251 4.974685 4.967002 4.976025 5.325989 5.781118 3.701874 7.983830 4.494769 4.619230 4.860627 2.427355 4.956673 2.788629 1.388607 2.420367 6.351913 4.156720 6.946623 4.291290 0.000000 1.763295 4.618480 4.095360 4.618890 5.967806 6.363014 4.194882 8.581335 5.012259 5.037226 5.775941 2.790181 5.818753 2.399360 2.397532 1.387016 7.004269 4.770430 7.493571 3.772632 1.390623 0.000000 10.074746 5.709768 7.478921 5.705574 4.773002 2.193101 4.125786 1.392205 3.563754 4.631135 5.289996 5.528082 6.805174 6.436826 6.280117 7.795265 1.359023 7.546681 2.151137 6.225540 7.660246 8.313191 0.000000 7.192415 2.725773 4.788173 4.470675 2.025217 2.791200 3.145926 4.169805 2.139226 1.092161 3.326942 3.610209 4.148681 3.951463 4.496333 5.006829 4.160679 4.096912 2.881093 3.816821 5.443036 5.646666 4.784515 0.000000 5.623096 2.942760 4.483693 4.380778 2.087290 3.384635 2.618614 5.279700 2.131968 1.090393 2.675695 2.461285 3.204057 2.957486 2.996811 3.765372 4.614007 2.774171 4.002710 3.492720 3.791302 4.105014 5.571718 1.765895 0.000000 6.529222 5.110230 6.575460 5.872450 2.090958 3.363619 3.055195 5.046814 2.642961 2.480994 1.094362 3.272548 2.167539 4.499018 2.966372 5.255928 4.192885 2.828664 4.059826 5.385994 4.012366 5.039009 5.098383 3.543827 2.568594 0.000000 8.194156 6.213792 7.957464 7.195320 2.038350 3.756413 4.403429 4.689777 3.599119 3.209408 1.092678 4.908821 2.159282 6.082838 4.732727 6.913381 4.575876 3.503758 3.881381 6.759122 5.751112 6.754249 5.048262 4.011224 3.672318 1.767669 0.000000 7.863924 6.666819 8.236849 8.118862 2.705237 5.517692 5.709540 6.568421 4.933078 3.821728 2.141453 5.722179 1.095597 6.553310 5.428956 7.033251 6.634419 2.166258 5.529976 7.298751 5.990678 6.764505 7.168796 4.397655 3.810322 3.059428 2.464914 0.000000 7.147482 6.999166 8.331464 8.061389 3.376843 5.666696 5.429926 7.000064 4.977558 4.261706 2.117801 5.291459 1.096486 6.301834 4.611012 6.662847 6.556008 2.164240 6.030829 7.329201 5.082832 6.107878 7.278199 5.138830 4.079217 2.476545 2.424003 1.757677 0.000000 4.875567 5.020337 5.759706 5.023163 4.128461 4.273832 2.631163 6.347963 3.258998 3.721695 3.441337 2.144331 4.025200 3.391833 1.082393 3.870580 4.692879 3.924660 5.453496 4.661826 2.144396 3.380614 5.943050 4.744892 3.339335 2.383434 4.090087 5.090515 4.060114 0.000000 2.862055 3.687039 2.342348 3.681260 6.585773 6.639222 4.608245 8.740719 5.354569 5.360822 6.848824 3.415286 7.040616 2.153298 3.869154 1.080968 7.329734 5.927166 7.657003 2.701627 3.399221 2.148058 8.559340 5.581958 4.515377 6.254134 7.863673 7.836116 7.585521 4.951545 0.000000 8.344944 4.955277 6.296225 4.375796 4.791757 2.163902 2.641619 3.321360 2.806849 4.282607 4.984468 3.937630 6.427331 4.928513 4.593978 6.202772 1.075221 6.898960 3.246822 4.998181 5.934827 6.612865 2.231077 4.758258 4.886443 4.354264 5.033069 7.100073 6.778309 4.304169 7.030157 0.000000 5.848502 4.928017 6.143859 6.522398 2.837334 5.338864 4.759890 6.936428 4.258382 2.953114 2.884217 4.314322 2.181709 4.700257 4.211414 4.946900 6.592570 1.093375 5.670258 5.445206 4.479303 4.830678 7.420927 3.409185 2.295600 3.253221 3.872590 2.509850 3.080625 4.395665 5.591742 6.910821 0.000000 5.917718 6.512009 7.489439 7.882487 4.073502 6.627227 5.910096 8.220936 5.569741 4.460273 3.505784 5.312209 2.172548 5.813638 4.745370 5.786791 7.754581 1.093594 7.026452 6.821987 4.705564 5.250023 8.613572 5.085072 3.798619 3.805732 4.316941 2.520722 2.481139 4.740304 6.473899 7.964623 1.763016 0.000000 4.797019 5.273054 6.178910 6.344734 3.421200 5.399414 4.308776 7.268250 4.206934 3.414467 2.814004 3.609041 2.180046 4.237282 2.976938 4.314833 6.418655 1.094306 6.080051 5.384496 3.078035 3.779629 7.439667 4.244344 2.619854 2.633154 3.807852 3.082087 2.545719 3.045825 5.155223 6.480159 1.769319 1.769966 0.000000 9.241617 4.497813 6.652340 5.705088 2.558217 2.160543 4.052433 2.124251 2.818865 2.669569 3.754388 5.098572 4.975437 5.780697 5.904956 7.015554 3.253243 5.586217 1.076190 5.543676 7.112379 7.585459 3.200129 2.366871 3.747349 4.134066 3.788210 5.011436 5.803529 5.785278 7.681357 4.231649 5.148949 6.581148 5.852797 0.000000 2.874691 6.027882 6.019999 6.030772 5.864691 6.529627 4.568321 8.683850 5.300402 5.368622 5.160051 3.406158 5.056470 3.871052 2.147052 3.400801 7.052961 4.303521 7.673772 5.373706 1.082426 2.153741 8.340934 6.264233 4.553584 4.321279 5.977326 6.108356 4.961800 2.471921 4.292740 6.608244 4.841708 4.667009 3.218106 7.837621 0.000000 10.943553 6.648821 8.319787 6.429357 5.806671 3.248304 5.019277 2.161694 4.586234 5.702930 6.236614 6.417274 7.756061 7.326732 7.127543 8.680713 2.191843 8.554761 3.174098 7.088868 8.507180 9.186861 1.078331 5.856342 6.628085 6.013719 5.899066 8.115556 8.156484 6.739727 9.439646 2.746371 8.471522 9.613800 8.424610 4.184370 9.155851 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3241029 0.1656795 0.1275528 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= 1.35D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.48D-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= 621 621 621 621 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20743102568 -1580.20743103 1 1.574848220408e+03 -8.047628095999e+03 2.726281431204e+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. PT957.900S Mon Dec 13 19:27:22 2021 GINC-DEPAZ14 PAULAPLA 13-Dec-2021 0 Wavefunction triflumizole_E CONF169 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.207431 RMSD=4.793e-09 Dipole=-0.9882898,2.2495224,-0.4964236 Quadrupole=-18.2999741,6.1058094,12.1941647,7.6962677,-2.4525152,-2.3488945 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.7515269862 1.9797656135 -0.1181586811 0 -0.392427233 -1.9532571248 1.52659738 0 -2.4993107711 -2.447875529 1.3593774646 0 -1.141481329 -2.9344384475 -0.2611876833 0 2.5963245039 1.3385926184 1.118545971 0 2.7610539046 -1.0487991234 -0.5750749901 0 0.542134234 -0.6197133181 -0.9660707501 0 4.8410967448 -1.8294858152 -0.4347829595 0 1.5461548155 -0.4417663953 -0.2034198706 0 1.5663930931 0.3634853472 1.0885911281 0 2.4278942996 2.4500300577 0.2038304783 0 -0.6959422776 -0.0032005796 -0.712944059 0 1.9182875004 3.7014439852 0.9057008103 0 -1.70421397 -0.6404666241 0.0336704284 0 -0.9783058471 1.2377743894 -1.2942809261 0 -2.9470113658 -0.0337302032 0.216175829 0 3.046734956 -1.64642387 -1.801616886 0 0.5176285544 3.5673232525 1.5080150542 0 3.891449374 -1.194548687 0.2040562042 0 -1.4426198766 -1.9815108426 0.6591973578 0 -2.211835867 1.8495941461 -1.114531551 0 -3.1847375355 1.2068302013 -0.3568060086 0 4.3193938277 -2.1109701368 -1.6944764605 0 1.751620875 -0.3173056402 1.922275593 0 0.5806224947 0.8079599197 1.2287880061 0 1.7565627876 2.1611324183 -0.6107126973 0 3.4157997759 2.633554903 -0.2254793169 0 2.6361976318 3.9838503835 1.6836367191 0 1.9281243011 4.5076028534 0.1625375325 0 -0.2129324547 1.7286768512 -1.8814711419 0 -3.7126975006 -0.5236413238 0.8011583878 0 2.3307284489 -1.6675506672 -2.6034826108 0 0.498893979 2.8290490064 2.3142832229 0 0.1854983609 4.5205842234 1.9286458586 0 -0.2109139161 3.2593987707 0.7517651753 0 3.9514437621 -0.8291059126 1.2145204843 0 -2.4083337019 2.8175260001 -1.5574122662 0 4.8986672877 -2.6279749659 -2.4427721943 Gaussian 16 13-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/CONF169/ #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 CONF169 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 2166.3255949886 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 -0.0442526565 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.097183 0.000000 5.182625 2.170615 0.000000 6.099368 2.172550 2.169487 0.000000 7.478734 4.464910 6.353018 5.842401 0.000000 8.112943 3.896090 5.776760 4.345566 2.931745 0.000000 5.958112 2.977438 4.242673 2.947774 3.521404 2.293599 0.000000 10.326136 5.590358 7.581754 6.086238 4.181932 2.226147 4.497432 0.000000 6.747732 3.005938 4.778347 3.666080 2.453595 1.408047 1.273326 3.582728 0.000000 6.632098 3.065309 4.950457 4.475577 1.418623 2.487880 2.497483 4.225337 1.522541 0.000000 7.202008 5.393780 7.042877 6.476819 1.449264 3.599930 3.787887 4.954355 3.050542 2.424594 0.000000 4.553426 2.985027 3.677375 2.999124 3.999223 3.614292 1.406056 5.837079 2.340717 2.915158 4.076416 0.000000 6.964114 6.140078 7.585191 7.399916 2.467408 5.046559 4.906091 6.397726 4.305209 3.361435 1.522615 4.814416 0.000000 4.021789 2.381813 2.378320 2.380318 4.856775 4.525033 2.458860 6.668906 3.265056 3.580174 5.162794 1.407179 5.721463 0.000000 4.021320 4.299220 4.789507 4.301310 4.313917 4.441676 2.422751 6.634174 3.222381 3.594155 3.913579 1.399179 4.393158 2.412092 0.000000 2.724375 3.453649 2.708402 3.449916 5.781532 5.851363 3.730311 8.018922 4.531125 4.614077 5.921050 2.435469 6.172366 1.394985 2.788190 0.000000 8.763342 4.795727 6.433726 4.644681 4.200065 1.393978 2.832895 2.263069 2.501434 3.818959 4.602795 4.230015 6.099398 5.191507 4.977644 6.526658 0.000000 5.738360 5.595119 6.731020 6.939426 3.072443 5.539026 4.863433 7.182784 4.478803 3.397117 2.568727 4.376534 1.530561 4.981543 3.939223 5.161411 6.673320 0.000000 9.213096 4.547126 6.614183 5.345471 2.988385 1.380609 3.594099 1.308851 2.496623 2.935261 3.927461 4.827459 5.325074 5.625610 5.645859 6.936295 2.222714 5.979833 0.000000 5.219661 1.362382 1.350683 1.358626 5.248539 4.479314 2.904348 6.380047 3.470979 3.838951 5.901423 2.520716 6.606999 1.502703 3.794135 2.500662 5.130516 5.945807 5.410985 0.000000 2.731251 4.974685 4.967002 4.976025 5.325989 5.781118 3.701874 7.983830 4.494769 4.619230 4.860627 2.427355 4.956673 2.788629 1.388607 2.420367 6.351913 4.156720 6.946623 4.291290 0.000000 1.763295 4.618480 4.095360 4.618890 5.967806 6.363014 4.194882 8.581335 5.012259 5.037226 5.775941 2.790181 5.818753 2.399360 2.397532 1.387016 7.004269 4.770430 7.493571 3.772632 1.390623 0.000000 10.074746 5.709768 7.478921 5.705574 4.773002 2.193101 4.125786 1.392205 3.563754 4.631135 5.289996 5.528082 6.805174 6.436826 6.280117 7.795265 1.359023 7.546681 2.151137 6.225540 7.660246 8.313191 0.000000 7.192415 2.725773 4.788173 4.470675 2.025217 2.791200 3.145926 4.169805 2.139226 1.092161 3.326942 3.610209 4.148681 3.951463 4.496333 5.006829 4.160679 4.096912 2.881093 3.816821 5.443036 5.646666 4.784515 0.000000 5.623096 2.942760 4.483693 4.380778 2.087290 3.384635 2.618614 5.279700 2.131968 1.090393 2.675695 2.461285 3.204057 2.957486 2.996811 3.765372 4.614007 2.774171 4.002710 3.492720 3.791302 4.105014 5.571718 1.765895 0.000000 6.529222 5.110230 6.575460 5.872450 2.090958 3.363619 3.055195 5.046814 2.642961 2.480994 1.094362 3.272548 2.167539 4.499018 2.966372 5.255928 4.192885 2.828664 4.059826 5.385994 4.012366 5.039009 5.098383 3.543827 2.568594 0.000000 8.194156 6.213792 7.957464 7.195320 2.038350 3.756413 4.403429 4.689777 3.599119 3.209408 1.092678 4.908821 2.159282 6.082838 4.732727 6.913381 4.575876 3.503758 3.881381 6.759122 5.751112 6.754249 5.048262 4.011224 3.672318 1.767669 0.000000 7.863924 6.666819 8.236849 8.118862 2.705237 5.517692 5.709540 6.568421 4.933078 3.821728 2.141453 5.722179 1.095597 6.553310 5.428956 7.033251 6.634419 2.166258 5.529976 7.298751 5.990678 6.764505 7.168796 4.397655 3.810322 3.059428 2.464914 0.000000 7.147482 6.999166 8.331464 8.061389 3.376843 5.666696 5.429926 7.000064 4.977558 4.261706 2.117801 5.291459 1.096486 6.301834 4.611012 6.662847 6.556008 2.164240 6.030829 7.329201 5.082832 6.107878 7.278199 5.138830 4.079217 2.476545 2.424003 1.757677 0.000000 4.875567 5.020337 5.759706 5.023163 4.128461 4.273832 2.631163 6.347963 3.258998 3.721695 3.441337 2.144331 4.025200 3.391833 1.082393 3.870580 4.692879 3.924660 5.453496 4.661826 2.144396 3.380614 5.943050 4.744892 3.339335 2.383434 4.090087 5.090515 4.060114 0.000000 2.862055 3.687039 2.342348 3.681260 6.585773 6.639222 4.608245 8.740719 5.354569 5.360822 6.848824 3.415286 7.040616 2.153298 3.869154 1.080968 7.329734 5.927166 7.657003 2.701627 3.399221 2.148058 8.559340 5.581958 4.515377 6.254134 7.863673 7.836116 7.585521 4.951545 0.000000 8.344944 4.955277 6.296225 4.375796 4.791757 2.163902 2.641619 3.321360 2.806849 4.282607 4.984468 3.937630 6.427331 4.928513 4.593978 6.202772 1.075221 6.898960 3.246822 4.998181 5.934827 6.612865 2.231077 4.758258 4.886443 4.354264 5.033069 7.100073 6.778309 4.304169 7.030157 0.000000 5.848502 4.928017 6.143859 6.522398 2.837334 5.338864 4.759890 6.936428 4.258382 2.953114 2.884217 4.314322 2.181709 4.700257 4.211414 4.946900 6.592570 1.093375 5.670258 5.445206 4.479303 4.830678 7.420927 3.409185 2.295600 3.253221 3.872590 2.509850 3.080625 4.395665 5.591742 6.910821 0.000000 5.917718 6.512009 7.489439 7.882487 4.073502 6.627227 5.910096 8.220936 5.569741 4.460273 3.505784 5.312209 2.172548 5.813638 4.745370 5.786791 7.754581 1.093594 7.026452 6.821987 4.705564 5.250023 8.613572 5.085072 3.798619 3.805732 4.316941 2.520722 2.481139 4.740304 6.473899 7.964623 1.763016 0.000000 4.797019 5.273054 6.178910 6.344734 3.421200 5.399414 4.308776 7.268250 4.206934 3.414467 2.814004 3.609041 2.180046 4.237282 2.976938 4.314833 6.418655 1.094306 6.080051 5.384496 3.078035 3.779629 7.439667 4.244344 2.619854 2.633154 3.807852 3.082087 2.545719 3.045825 5.155223 6.480159 1.769319 1.769966 0.000000 9.241617 4.497813 6.652340 5.705088 2.558217 2.160543 4.052433 2.124251 2.818865 2.669569 3.754388 5.098572 4.975437 5.780697 5.904956 7.015554 3.253243 5.586217 1.076190 5.543676 7.112379 7.585459 3.200129 2.366871 3.747349 4.134066 3.788210 5.011436 5.803529 5.785278 7.681357 4.231649 5.148949 6.581148 5.852797 0.000000 2.874691 6.027882 6.019999 6.030772 5.864691 6.529627 4.568321 8.683850 5.300402 5.368622 5.160051 3.406158 5.056470 3.871052 2.147052 3.400801 7.052961 4.303521 7.673772 5.373706 1.082426 2.153741 8.340934 6.264233 4.553584 4.321279 5.977326 6.108356 4.961800 2.471921 4.292740 6.608244 4.841708 4.667009 3.218106 7.837621 0.000000 10.943553 6.648821 8.319787 6.429357 5.806671 3.248304 5.019277 2.161694 4.586234 5.702930 6.236614 6.417274 7.756061 7.326732 7.127543 8.680713 2.191843 8.554761 3.174098 7.088868 8.507180 9.186861 1.078331 5.856342 6.628085 6.013719 5.899066 8.115556 8.156484 6.739727 9.439646 2.746371 8.471522 9.613800 8.424610 4.184370 9.155851 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3241029 0.1656795 0.1275528 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= 1.35D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.48D-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= 621 621 621 621 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20743102568 -1580.20743102569 -0.000000000010 -1580.20743103 2 1.574848220157e+03 -8.047628093501e+03 2.726281428957e+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 4.0217 308.29 0.0022 0.000 89 90 0.68447 89 91 -0.11252 -1580.05963638 2 Singlet-A 4.5047 275.23 0.1012 0.000 88 90 0.67711 89 91 0.15213 3 Singlet-A 4.6018 269.42 0.0633 0.000 86 92 0.18085 88 90 -0.14646 89 90 0.10829 89 91 0.63699 89 92 -0.11618 4 Singlet-A 5.0203 246.96 0.0105 0.000 88 91 0.69017 5 Singlet-A 5.1087 242.69 0.0938 0.000 87 90 0.63704 89 92 0.25980 6 Singlet-A 5.1673 239.94 0.3589 0.000 85 90 -0.23336 86 90 -0.11785 86 91 -0.10730 87 90 -0.25378 87 91 0.10042 89 92 0.56552 7 Singlet-A 5.4253 228.53 0.0039 0.000 88 92 0.69753 8 Singlet-A 5.4560 227.24 0.1169 0.000 84 90 0.28422 85 90 -0.20322 86 90 0.59081 86 91 -0.10758 9 Singlet-A 5.4786 226.30 0.0246 0.000 84 90 0.58353 84 91 -0.16537 86 90 -0.31062 10 Singlet-A 5.5778 222.28 0.1588 0.000 84 90 0.15195 85 90 0.58580 86 91 -0.15095 87 91 0.18553 89 92 0.15234 PT38303.300S Mon Dec 13 19:54:12 2021 GINC-DEPAZ14 PAULAPLA 13-Dec-2021 0 Electronic spectrum triflumizole_E CONF169 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.207431 RMSD=1.880e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.7515269862 1.9797656135 -0.1181586811 0 -0.392427233 -1.9532571248 1.52659738 0 -2.4993107711 -2.447875529 1.3593774646 0 -1.141481329 -2.9344384475 -0.2611876833 0 2.5963245039 1.3385926184 1.118545971 0 2.7610539046 -1.0487991234 -0.5750749901 0 0.542134234 -0.6197133181 -0.9660707501 0 4.8410967448 -1.8294858152 -0.4347829595 0 1.5461548155 -0.4417663953 -0.2034198706 0 1.5663930931 0.3634853472 1.0885911281 0 2.4278942996 2.4500300577 0.2038304783 0 -0.6959422776 -0.0032005796 -0.712944059 0 1.9182875004 3.7014439852 0.9057008103 0 -1.70421397 -0.6404666241 0.0336704284 0 -0.9783058471 1.2377743894 -1.2942809261 0 -2.9470113658 -0.0337302032 0.216175829 0 3.046734956 -1.64642387 -1.801616886 0 0.5176285544 3.5673232525 1.5080150542 0 3.891449374 -1.194548687 0.2040562042 0 -1.4426198766 -1.9815108426 0.6591973578 0 -2.211835867 1.8495941461 -1.114531551 0 -3.1847375355 1.2068302013 -0.3568060086 0 4.3193938277 -2.1109701368 -1.6944764605 0 1.751620875 -0.3173056402 1.922275593 0 0.5806224947 0.8079599197 1.2287880061 0 1.7565627876 2.1611324183 -0.6107126973 0 3.4157997759 2.633554903 -0.2254793169 0 2.6361976318 3.9838503835 1.6836367191 0 1.9281243011 4.5076028534 0.1625375325 0 -0.2129324547 1.7286768512 -1.8814711419 0 -3.7126975006 -0.5236413238 0.8011583878 0 2.3307284489 -1.6675506672 -2.6034826108 0 0.498893979 2.8290490064 2.3142832229 0 0.1854983609 4.5205842234 1.9286458586 0 -0.2109139161 3.2593987707 0.7517651753 0 3.9514437621 -0.8291059126 1.2145204843 0 -2.4083337019 2.8175260001 -1.5574122662 0 4.8986672877 -2.6279749659 -2.4427721943 Gaussian 16 13-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/CONF169/ #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 CONF169 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 2166.3255949886 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 -0.0442526565 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.097183 0.000000 5.182625 2.170615 0.000000 6.099368 2.172550 2.169487 0.000000 7.478734 4.464910 6.353018 5.842401 0.000000 8.112943 3.896090 5.776760 4.345566 2.931745 0.000000 5.958112 2.977438 4.242673 2.947774 3.521404 2.293599 0.000000 10.326136 5.590358 7.581754 6.086238 4.181932 2.226147 4.497432 0.000000 6.747732 3.005938 4.778347 3.666080 2.453595 1.408047 1.273326 3.582728 0.000000 6.632098 3.065309 4.950457 4.475577 1.418623 2.487880 2.497483 4.225337 1.522541 0.000000 7.202008 5.393780 7.042877 6.476819 1.449264 3.599930 3.787887 4.954355 3.050542 2.424594 0.000000 4.553426 2.985027 3.677375 2.999124 3.999223 3.614292 1.406056 5.837079 2.340717 2.915158 4.076416 0.000000 6.964114 6.140078 7.585191 7.399916 2.467408 5.046559 4.906091 6.397726 4.305209 3.361435 1.522615 4.814416 0.000000 4.021789 2.381813 2.378320 2.380318 4.856775 4.525033 2.458860 6.668906 3.265056 3.580174 5.162794 1.407179 5.721463 0.000000 4.021320 4.299220 4.789507 4.301310 4.313917 4.441676 2.422751 6.634174 3.222381 3.594155 3.913579 1.399179 4.393158 2.412092 0.000000 2.724375 3.453649 2.708402 3.449916 5.781532 5.851363 3.730311 8.018922 4.531125 4.614077 5.921050 2.435469 6.172366 1.394985 2.788190 0.000000 8.763342 4.795727 6.433726 4.644681 4.200065 1.393978 2.832895 2.263069 2.501434 3.818959 4.602795 4.230015 6.099398 5.191507 4.977644 6.526658 0.000000 5.738360 5.595119 6.731020 6.939426 3.072443 5.539026 4.863433 7.182784 4.478803 3.397117 2.568727 4.376534 1.530561 4.981543 3.939223 5.161411 6.673320 0.000000 9.213096 4.547126 6.614183 5.345471 2.988385 1.380609 3.594099 1.308851 2.496623 2.935261 3.927461 4.827459 5.325074 5.625610 5.645859 6.936295 2.222714 5.979833 0.000000 5.219661 1.362382 1.350683 1.358626 5.248539 4.479314 2.904348 6.380047 3.470979 3.838951 5.901423 2.520716 6.606999 1.502703 3.794135 2.500662 5.130516 5.945807 5.410985 0.000000 2.731251 4.974685 4.967002 4.976025 5.325989 5.781118 3.701874 7.983830 4.494769 4.619230 4.860627 2.427355 4.956673 2.788629 1.388607 2.420367 6.351913 4.156720 6.946623 4.291290 0.000000 1.763295 4.618480 4.095360 4.618890 5.967806 6.363014 4.194882 8.581335 5.012259 5.037226 5.775941 2.790181 5.818753 2.399360 2.397532 1.387016 7.004269 4.770430 7.493571 3.772632 1.390623 0.000000 10.074746 5.709768 7.478921 5.705574 4.773002 2.193101 4.125786 1.392205 3.563754 4.631135 5.289996 5.528082 6.805174 6.436826 6.280117 7.795265 1.359023 7.546681 2.151137 6.225540 7.660246 8.313191 0.000000 7.192415 2.725773 4.788173 4.470675 2.025217 2.791200 3.145926 4.169805 2.139226 1.092161 3.326942 3.610209 4.148681 3.951463 4.496333 5.006829 4.160679 4.096912 2.881093 3.816821 5.443036 5.646666 4.784515 0.000000 5.623096 2.942760 4.483693 4.380778 2.087290 3.384635 2.618614 5.279700 2.131968 1.090393 2.675695 2.461285 3.204057 2.957486 2.996811 3.765372 4.614007 2.774171 4.002710 3.492720 3.791302 4.105014 5.571718 1.765895 0.000000 6.529222 5.110230 6.575460 5.872450 2.090958 3.363619 3.055195 5.046814 2.642961 2.480994 1.094362 3.272548 2.167539 4.499018 2.966372 5.255928 4.192885 2.828664 4.059826 5.385994 4.012366 5.039009 5.098383 3.543827 2.568594 0.000000 8.194156 6.213792 7.957464 7.195320 2.038350 3.756413 4.403429 4.689777 3.599119 3.209408 1.092678 4.908821 2.159282 6.082838 4.732727 6.913381 4.575876 3.503758 3.881381 6.759122 5.751112 6.754249 5.048262 4.011224 3.672318 1.767669 0.000000 7.863924 6.666819 8.236849 8.118862 2.705237 5.517692 5.709540 6.568421 4.933078 3.821728 2.141453 5.722179 1.095597 6.553310 5.428956 7.033251 6.634419 2.166258 5.529976 7.298751 5.990678 6.764505 7.168796 4.397655 3.810322 3.059428 2.464914 0.000000 7.147482 6.999166 8.331464 8.061389 3.376843 5.666696 5.429926 7.000064 4.977558 4.261706 2.117801 5.291459 1.096486 6.301834 4.611012 6.662847 6.556008 2.164240 6.030829 7.329201 5.082832 6.107878 7.278199 5.138830 4.079217 2.476545 2.424003 1.757677 0.000000 4.875567 5.020337 5.759706 5.023163 4.128461 4.273832 2.631163 6.347963 3.258998 3.721695 3.441337 2.144331 4.025200 3.391833 1.082393 3.870580 4.692879 3.924660 5.453496 4.661826 2.144396 3.380614 5.943050 4.744892 3.339335 2.383434 4.090087 5.090515 4.060114 0.000000 2.862055 3.687039 2.342348 3.681260 6.585773 6.639222 4.608245 8.740719 5.354569 5.360822 6.848824 3.415286 7.040616 2.153298 3.869154 1.080968 7.329734 5.927166 7.657003 2.701627 3.399221 2.148058 8.559340 5.581958 4.515377 6.254134 7.863673 7.836116 7.585521 4.951545 0.000000 8.344944 4.955277 6.296225 4.375796 4.791757 2.163902 2.641619 3.321360 2.806849 4.282607 4.984468 3.937630 6.427331 4.928513 4.593978 6.202772 1.075221 6.898960 3.246822 4.998181 5.934827 6.612865 2.231077 4.758258 4.886443 4.354264 5.033069 7.100073 6.778309 4.304169 7.030157 0.000000 5.848502 4.928017 6.143859 6.522398 2.837334 5.338864 4.759890 6.936428 4.258382 2.953114 2.884217 4.314322 2.181709 4.700257 4.211414 4.946900 6.592570 1.093375 5.670258 5.445206 4.479303 4.830678 7.420927 3.409185 2.295600 3.253221 3.872590 2.509850 3.080625 4.395665 5.591742 6.910821 0.000000 5.917718 6.512009 7.489439 7.882487 4.073502 6.627227 5.910096 8.220936 5.569741 4.460273 3.505784 5.312209 2.172548 5.813638 4.745370 5.786791 7.754581 1.093594 7.026452 6.821987 4.705564 5.250023 8.613572 5.085072 3.798619 3.805732 4.316941 2.520722 2.481139 4.740304 6.473899 7.964623 1.763016 0.000000 4.797019 5.273054 6.178910 6.344734 3.421200 5.399414 4.308776 7.268250 4.206934 3.414467 2.814004 3.609041 2.180046 4.237282 2.976938 4.314833 6.418655 1.094306 6.080051 5.384496 3.078035 3.779629 7.439667 4.244344 2.619854 2.633154 3.807852 3.082087 2.545719 3.045825 5.155223 6.480159 1.769319 1.769966 0.000000 9.241617 4.497813 6.652340 5.705088 2.558217 2.160543 4.052433 2.124251 2.818865 2.669569 3.754388 5.098572 4.975437 5.780697 5.904956 7.015554 3.253243 5.586217 1.076190 5.543676 7.112379 7.585459 3.200129 2.366871 3.747349 4.134066 3.788210 5.011436 5.803529 5.785278 7.681357 4.231649 5.148949 6.581148 5.852797 0.000000 2.874691 6.027882 6.019999 6.030772 5.864691 6.529627 4.568321 8.683850 5.300402 5.368622 5.160051 3.406158 5.056470 3.871052 2.147052 3.400801 7.052961 4.303521 7.673772 5.373706 1.082426 2.153741 8.340934 6.264233 4.553584 4.321279 5.977326 6.108356 4.961800 2.471921 4.292740 6.608244 4.841708 4.667009 3.218106 7.837621 0.000000 10.943553 6.648821 8.319787 6.429357 5.806671 3.248304 5.019277 2.161694 4.586234 5.702930 6.236614 6.417274 7.756061 7.326732 7.127543 8.680713 2.191843 8.554761 3.174098 7.088868 8.507180 9.186861 1.078331 5.856342 6.628085 6.013719 5.899066 8.115556 8.156484 6.739727 9.439646 2.746371 8.471522 9.613800 8.424610 4.184370 9.155851 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3241029 0.1656795 0.1275528 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= 1.50D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 9.07D-07 NBFU= 1036 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= 1151 1151 1151 1151 1151 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21165278501 -1580.24936026581 -0.037707480803 -1580.28723612421 -0.037875858400 -1580.28779371454 -0.000557590326 -1580.28783462714 -0.000040912599 -1580.28783834846 -0.000003721325 -1580.28783959641 -0.000001247949 -1580.28783963217 -0.000000035757 -1580.28783963954 -0.000000007366 -1580.28783963946 0.000000000072 -1580.28783963932 0.000000000146 -1580.28783963925 0.000000000067 -1580.28783964 12 1.574469531360e+03 -8.047843628372e+03 2.726795244011e+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. PT39182.200S Mon Dec 13 20:21:30 2021 GINC-DEPAZ14 PAULAPLA 13-Dec-2021 0 Single Point triflumizole_E CONF169 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2878396 RMSD=3.433e-09 Dipole=-0.8952822,2.1783532,-0.4595426 Quadrupole=-18.0990363,6.0138306,12.0852057,7.8648748,-2.1510305,-2.2504437 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.7515269862 1.9797656135 -0.1181586811 0 -0.392427233 -1.9532571248 1.52659738 0 -2.4993107711 -2.447875529 1.3593774646 0 -1.141481329 -2.9344384475 -0.2611876833 0 2.5963245039 1.3385926184 1.118545971 0 2.7610539046 -1.0487991234 -0.5750749901 0 0.542134234 -0.6197133181 -0.9660707501 0 4.8410967448 -1.8294858152 -0.4347829595 0 1.5461548155 -0.4417663953 -0.2034198706 0 1.5663930931 0.3634853472 1.0885911281 0 2.4278942996 2.4500300577 0.2038304783 0 -0.6959422776 -0.0032005796 -0.712944059 0 1.9182875004 3.7014439852 0.9057008103 0 -1.70421397 -0.6404666241 0.0336704284 0 -0.9783058471 1.2377743894 -1.2942809261 0 -2.9470113658 -0.0337302032 0.216175829 0 3.046734956 -1.64642387 -1.801616886 0 0.5176285544 3.5673232525 1.5080150542 0 3.891449374 -1.194548687 0.2040562042 0 -1.4426198766 -1.9815108426 0.6591973578 0 -2.211835867 1.8495941461 -1.114531551 0 -3.1847375355 1.2068302013 -0.3568060086 0 4.3193938277 -2.1109701368 -1.6944764605 0 1.751620875 -0.3173056402 1.922275593 0 0.5806224947 0.8079599197 1.2287880061 0 1.7565627876 2.1611324183 -0.6107126973 0 3.4157997759 2.633554903 -0.2254793169 0 2.6361976318 3.9838503835 1.6836367191 0 1.9281243011 4.5076028534 0.1625375325 0 -0.2129324547 1.7286768512 -1.8814711419 0 -3.7126975006 -0.5236413238 0.8011583878 0 2.3307284489 -1.6675506672 -2.6034826108 0 0.498893979 2.8290490064 2.3142832229 0 0.1854983609 4.5205842234 1.9286458586 0 -0.2109139161 3.2593987707 0.7517651753 0 3.9514437621 -0.8291059126 1.2145204843 0 -2.4083337019 2.8175260001 -1.5574122662 0 4.8986672877 -2.6279749659 -2.4427721943