Gaussian 16 GINC-DEPAZ22 PAULAPLA Optimization triflumizole_E CONF230 water EM64L-G16RevC.01 12-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2950857/Gau-20022.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950857/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF230/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 CONF230 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 1.7288 1.3335 1.336 1.3443 1.4021 1.4173 1.3959 1.3826 1.3687 1.2639 1.3901 1.296 1.3763 1.5049 1.0991 1.0951 1.5129 1.0986 1.0983 1.3996 1.3922 1.5212 1.0929 1.0928 1.388 1.4975 1.3829 1.0815 1.383 1.0806 1.3532 1.0748 1.0912 1.0914 1.0897 1.0767 1.3849 1.0812 1.0777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 112.328 128.0819 125.4523 106.4417 122.5448 105.6408 117.3557 116.0644 126.5712 108.1639 111.7895 111.6108 108.8142 109.6268 106.7942 109.4438 110.0233 110.0838 109.9731 110.3487 106.94 121.1697 119.8741 118.7986 111.0459 109.3917 109.6338 109.8348 109.783 107.0656 120.4244 119.5826 119.989 120.9422 119.4239 119.631 119.5747 120.808 119.6172 105.4113 123.695 130.8916 111.4732 111.52 111.0404 107.6263 107.5189 107.4578 111.8239 122.1856 125.9904 106.792 106.6695 112.366 106.6977 112.3698 111.5607 119.438 119.8075 120.7544 119.3711 119.8073 120.8216 110.6819 121.8216 127.4964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -172.442 -52.6612 66.8805 174.7868 53.8433 -63.7659 -173.9218 5.0766 4.0453 -176.9563 178.1553 -1.3721 -0.1182 -179.6455 -178.3447 1.796 -0.013 -179.8723 -178.2447 2.8756 -97.4487 87.1681 0.1364 179.9891 -0.2154 179.8776 60.5992 -61.0352 -177.495 -120.5084 117.8572 1.3973 178.8421 -59.7675 57.3549 -60.184 61.2064 178.3288 57.5549 178.9453 -63.9323 -175.5395 5.1931 -0.1077 -179.3751 175.5967 -3.7899 0.1043 -179.2823 -61.2776 59.0463 178.8614 177.5921 -62.084 57.7311 60.1221 -179.554 -59.7389 0.1637 -179.7391 179.4281 -0.4747 179.2124 -60.3125 59.4693 -0.0583 120.4169 -119.8013 -0.1561 179.9049 179.2293 -0.7097 179.6862 -0.2167 -0.4098 179.6873 0.2063 -179.8934 179.6861 -0.4135 -179.69 0.2125 0.2483 -179.8492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2116.6720690661 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= 1.37D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.37D-07 NBFU= 602 Berny optimization. local minimum Step number 46 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00311 0.00334 0.00449 0.00530 0.00758 0.00916 0.01048 0.01314 0.01719 0.02067 0.02181 0.02248 0.02261 0.02296 0.02301 0.02329 0.02364 0.02399 0.02446 0.02692 0.03125 0.03795 0.04678 0.04893 0.04999 0.05372 0.05555 0.05610 0.05739 0.05855 0.07093 0.07383 0.08154 0.10516 0.11080 0.11310 0.11892 0.12096 0.13698 0.14150 0.15031 0.15537 0.15945 0.15968 0.16001 0.16005 0.16022 0.16047 0.16080 0.18930 0.20309 0.21729 0.22156 0.22556 0.22700 0.23236 0.24074 0.24166 0.24760 0.24987 0.24990 0.25295 0.25662 0.26739 0.27246 0.28419 0.29677 0.30397 0.30828 0.31474 0.32215 0.33560 0.33808 0.33867 0.34093 0.34482 0.34503 0.34638 0.34682 0.34860 0.35817 0.35840 0.35892 0.36028 0.36389 0.36528 0.36774 0.37353 0.41386 0.42839 0.43566 0.44217 0.44757 0.45665 0.45999 0.46432 0.47923 0.48724 0.49036 0.49469 0.52391 0.52991 0.54731 0.55272 0.57686 0.71277 0.86015 -1.69196031e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33250 2.55386 2.56753 2.57218 2.68438 2.71742 2.66356 2.63745 2.60779 2.40526 2.65364 2.47264 2.63026 2.85364 2.07530 2.06564 2.86750 2.07561 2.07523 2.65764 2.64455 2.89158 2.06913 2.06906 2.63453 2.83907 2.62553 2.04637 2.62228 2.04261 2.56838 2.03165 2.06825 2.06822 2.06537 2.03441 2.62780 2.04557 2.03743 1.95892 2.22281 2.20344 1.85693 2.11811 1.84349 2.05743 2.01785 2.20766 1.89086 1.94021 1.93835 1.89901 1.91198 1.88307 1.89668 1.90337 1.90688 1.93532 1.93460 1.88665 2.11306 2.09715 2.07027 1.94719 1.89902 1.89992 1.92237 1.92178 1.87178 2.10699 2.09076 2.08515 2.11197 2.07528 2.09594 2.07989 2.10029 2.10300 1.84392 2.14082 2.29840 1.94002 1.94040 1.93471 1.88226 1.88192 1.88209 1.95011 2.12810 2.20497 1.85562 1.85638 1.96763 1.85133 1.96499 1.95918 2.08063 2.09721 2.10535 2.07999 2.08662 2.11657 1.93032 2.12356 2.22930 -3.00064 -0.91489 1.18195 -3.12027 1.05129 -1.00740 -3.04297 0.07659 0.09471 -3.06892 3.13529 -0.01470 -0.00302 3.13018 -3.13646 0.00757 0.00189 -3.13726 -3.06813 0.09817 -1.86416 1.35742 0.00004 3.13906 -0.00206 -3.14039 1.13683 -0.97463 -3.02941 -2.02899 2.14274 0.08796 -3.14073 -1.01631 1.01817 -1.04888 1.07554 3.11002 1.04672 -3.11205 -1.07756 -3.07367 0.09349 -0.01086 -3.12689 3.07129 -0.07319 0.00774 -3.13673 -1.04871 1.04836 -3.14153 3.12362 -1.06250 1.03080 1.06288 -3.12324 -1.02995 0.00933 -3.12837 3.12544 -0.01226 3.08280 -1.10103 0.98667 -0.03355 2.06581 -2.12968 -0.00314 3.13549 3.14137 -0.00318 3.13932 -0.00458 -0.00617 3.13311 0.00317 3.14126 -3.12896 0.00913 3.14078 0.00150 0.00216 -3.13712 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00023 0.00026 0.00019 0.00025 0.00012 0.00005 0.00011 -0.00009 -0.00004 -0.00035 -0.00029 0.00037 0.00047 0.00050 0.00062 0.00072 0.00076 -0.00026 -0.00036 0.00019 0.00009 0.00025 0.00012 0.00020 0.00006 -0.00061 -0.00080 0.00090 0.00071 -0.00008 0.00006 0.00002 0.00016 -0.00001 -0.00003 -0.00000 0.00001 -0.00001 0.00002 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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00018 -0.00019 -0.00018 0.00010 0.00010 0.00010 0.00004 0.00007 -0.00011 -0.00009 -0.00009 -0.00017 0.00004 -0.00004 0.00015 0.00010 0.00002 -0.00003 0.00000 -0.00002 0.00003 0.00003 -0.00007 -0.00001 0.00009 0.00005 -0.00006 -0.00007 -0.00006 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00004 -0.00005 -0.00004 -0.00006 0.00003 0.00001 0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00003 0.00002 0.00003 0.00003 0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00002 0.00002 0.00003 -0.00008 -0.00003 0.00000 0.00005 -0.00001 -0.00002 0.00000 -0.00001 3.33248 2.55383 2.56753 2.57219 2.68437 2.71744 2.66356 2.63745 2.60779 2.40526 2.65365 2.47265 2.63026 2.85364 2.07531 2.06564 2.86750 2.07561 2.07523 2.65763 2.64456 2.89158 2.06913 2.06906 2.63453 2.83909 2.62552 2.04637 2.62228 2.04261 2.56838 2.03165 2.06825 2.06822 2.06537 2.03441 2.62780 2.04557 2.03743 1.95891 2.22280 2.20345 1.85693 2.11810 1.84349 2.05743 2.01785 2.20766 1.89085 1.94022 1.93836 1.89900 1.91197 1.88307 1.89667 1.90337 1.90688 1.93533 1.93461 1.88665 2.11306 2.09716 2.07027 1.94719 1.89902 1.89991 1.92237 1.92178 1.87178 2.10700 2.09078 2.08514 2.11197 2.07527 2.09594 2.07990 2.10028 2.10300 1.84392 2.14082 2.29840 1.94001 1.94040 1.93471 1.88226 1.88192 1.88209 1.95011 2.12809 2.20497 1.85563 1.85639 1.96763 1.85134 1.96497 1.95917 2.08063 2.09721 2.10534 2.07999 2.08662 2.11657 1.93032 2.12356 2.22930 -3.00082 -0.91508 1.18177 -3.12017 1.05139 -1.00730 -3.04293 0.07665 0.09460 -3.06900 3.13519 -0.01486 -0.00298 3.13015 -3.13631 0.00767 0.00191 -3.13729 -3.06813 0.09815 -1.86413 1.35746 -0.00003 3.13905 -0.00197 -3.14035 1.13676 -0.97470 -3.02947 -2.02903 2.14270 0.08792 -3.14077 -1.01634 1.01813 -1.04892 1.07551 3.10998 1.04669 -3.11207 -1.07760 -3.07371 0.09344 -0.01090 -3.12695 3.07132 -0.07317 0.00778 -3.13672 -1.04870 1.04836 -3.14152 3.12363 -1.06250 1.03080 1.06288 -3.12324 -1.02994 0.00935 -3.12836 3.12547 -0.01224 3.08283 -1.10100 0.98670 -0.03353 2.06582 -2.12967 -0.00315 3.13547 3.14138 -0.00318 3.13932 -0.00457 -0.00616 3.13314 0.00310 3.14123 -3.12895 0.00918 3.14077 0.00148 0.00216 -3.13712 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000689 0.000157 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.577700e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7635 1.3514 1.3587 1.3611 1.4205 1.438 1.4095 1.3957 1.38 1.2728 1.4042 1.3085 1.3919 1.5101 1.0982 1.0931 1.5174 1.0984 1.0982 1.4064 1.3994 1.5302 1.0949 1.0949 1.3941 1.5024 1.3894 1.0829 1.3877 1.0809 1.3591 1.0751 1.0945 1.0945 1.0929 1.0766 1.3906 1.0825 1.0782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 112.238 127.3575 126.2481 106.3942 121.359 105.6242 117.8823 115.6144 126.4895 108.3381 111.1657 111.0595 108.8052 109.5482 107.8917 108.6715 109.0551 109.256 110.8856 110.8447 108.0971 121.0696 120.158 118.6177 111.5655 108.8057 108.8572 110.1438 110.1098 107.245 120.7219 119.792 119.4701 121.0068 118.9046 120.0884 119.1691 120.3375 120.4929 105.6488 122.6602 131.6888 111.1547 111.1768 110.851 107.8458 107.826 107.8356 111.7333 121.931 126.3355 106.3192 106.363 112.7369 106.0733 112.5855 112.2525 119.2111 120.1613 120.6274 119.1748 119.5545 121.2706 110.5992 121.6708 127.7297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -171.9241 -52.4191 67.7207 -178.7783 60.2347 -57.7199 -174.3494 4.3881 5.4265 -175.836 179.6387 -0.8422 -0.1729 179.3462 -179.7061 0.4339 0.1083 -179.7518 -175.7911 5.625 -106.8083 77.7747 0.0024 179.8549 -0.118 -179.9314 65.1354 -55.8422 -173.5721 -116.2526 122.7697 5.0398 -179.9508 -58.2304 58.3368 -60.0966 61.6237 178.1909 59.9726 -178.3071 -61.7399 -176.1083 5.3566 -0.6223 -179.1574 175.9719 -4.1932 0.4435 -179.7216 -60.0865 60.0666 -179.9966 178.9704 -60.8765 59.0604 60.8984 -178.9485 -59.0117 0.5346 -179.2424 179.0744 -0.7027 176.6315 -63.0845 56.5319 -1.922 118.362 -122.0216 -0.1799 179.6505 179.9871 -0.1824 179.8695 -0.2627 -0.3538 179.514 0.1818 179.981 -179.276 0.5232 179.9533 0.086 0.1237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0390224392 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.151555 0.000000 6.047444 2.142996 0.000000 6.035506 2.147939 2.150340 0.000000 7.394885 6.427654 5.800812 4.583255 0.000000 8.053706 5.722708 4.260670 3.886968 2.869916 0.000000 5.895674 4.183320 2.884035 2.940458 3.382484 2.273169 0.000000 9.929933 7.252973 5.423718 5.589889 4.817192 2.207210 4.041773 0.000000 6.709168 4.778907 3.638658 3.036179 2.354996 1.395887 1.263887 3.542839 0.000000 6.641630 5.052472 4.510369 3.182286 1.402112 2.461506 2.475570 4.644194 1.504852 0.000000 7.883684 7.128944 6.836650 5.298422 1.417277 4.146029 4.658913 6.010743 3.645042 2.341898 0.000000 4.508200 3.643000 2.965057 2.948548 3.868400 3.585180 1.390093 5.431264 2.328104 2.909167 4.936330 0.000000 8.990081 8.593138 8.161240 6.748095 2.392687 4.969614 5.752082 6.513665 4.730609 3.663674 1.512869 6.116883 0.000000 3.983436 2.353808 2.355889 2.351402 4.830052 4.495175 2.430051 6.293702 3.272418 3.642647 5.709869 1.399588 7.042449 0.000000 3.982883 4.756175 4.271225 4.248430 4.077242 4.402977 2.407989 6.218133 3.178364 3.518745 5.054082 1.392179 6.036340 2.402977 0.000000 2.692030 2.698875 3.429886 3.422419 5.758966 5.818076 3.694491 7.650213 4.530799 4.675790 6.467820 2.419290 7.781050 1.388018 2.773237 0.000000 9.186344 6.678093 5.363066 4.658591 2.966573 1.382636 3.588868 2.245198 2.498197 2.923763 3.946060 4.817416 4.562514 5.656191 5.585444 6.960845 0.000000 9.748258 9.519880 9.335284 7.721872 3.741883 6.367458 7.094678 7.908153 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7.192260 1.075104 5.148245 3.250100 5.963958 6.959890 7.600233 2.224123 2.289463 3.725122 2.861419 4.134983 3.607249 4.673864 5.423256 7.955835 0.000000 8.900213 9.619636 9.671960 8.118597 4.102683 6.956954 7.281293 8.697071 6.405353 5.065801 2.785932 7.214973 2.178996 8.010977 6.785871 8.369220 6.640065 1.094469 8.225742 8.775257 7.202691 7.987207 7.795864 5.230976 5.066647 3.144890 2.594794 3.081704 2.524965 6.396798 9.134417 5.790551 0.000000 10.068567 9.949838 9.814437 8.177707 4.102433 6.582069 7.439364 8.051255 6.356293 5.075343 2.786102 7.680757 2.179260 8.512986 7.511312 9.110268 5.928541 1.094454 7.823295 9.037489 8.179406 8.947787 6.955412 4.963426 5.398703 2.596767 3.142822 2.525672 3.081543 7.089950 9.869146 4.967455 1.769143 0.000000 10.192424 10.792055 10.538010 9.132372 4.569656 7.194453 7.905808 8.590942 6.939829 5.804284 3.471682 8.071402 2.174043 9.058426 7.616315 9.564116 6.684438 1.092949 8.327981 9.808587 8.206984 9.163992 7.631164 5.995596 6.076048 3.781755 3.780258 2.508600 2.507764 7.014063 10.418291 5.883534 1.767704 1.767801 0.000000 8.334384 5.999660 4.045138 4.648319 4.768427 2.152864 2.618505 2.130810 2.791717 4.265355 6.162495 3.923580 6.927369 4.790143 4.716544 6.092300 3.250415 8.397974 1.076561 4.722678 6.029532 6.602502 3.203415 4.667884 4.899150 6.382816 6.701391 6.634108 6.937587 4.540095 6.864370 4.232531 8.855544 8.619980 9.034968 0.000000 2.875719 6.021622 6.041300 6.013422 5.324429 6.456432 4.575441 8.319545 5.200731 5.148294 5.954742 3.406512 6.535961 3.871579 2.147874 3.401759 7.516171 7.525425 7.096053 5.373788 1.082470 2.153867 8.543631 6.123703 4.404316 6.865750 5.424875 7.201063 5.855764 2.476134 4.293366 7.582168 7.160994 8.301573 8.113357 6.764976 0.000000 11.339569 8.709953 7.236212 6.684355 5.035522 3.250099 5.532824 2.162304 4.594981 5.105616 5.819763 6.863491 6.230309 7.764466 7.550462 9.100921 2.191593 7.351791 3.174933 7.512608 8.914707 9.597421 1.078162 4.851460 6.182230 5.482182 6.787882 5.464261 6.762789 7.148001 9.851484 2.734396 8.174767 7.134824 7.845892 4.189324 9.545536 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2671050 0.1506582 0.1100843 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= 623 622 623 623 623 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 2098.9720111601 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 -0.0387327807 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 2101.3635543491 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 -0.0388845640 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 2100.3744379714 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 -0.0387923568 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 2100.5540445525 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 -0.0388104218 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 2100.5563560846 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 -0.0388045963 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 2100.2378352873 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 -0.0387882134 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 2099.9461132381 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 -0.0387726768 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 2099.5134886227 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 -0.0387488268 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 2098.7574654016 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 -0.0387073014 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 2097.0002341181 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 -0.0386127813 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 2077.9781077377 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 -0.0371975925 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 2084.0718300634 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 -0.0379744037 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 2096.5781181366 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 -0.0385855773 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 2090.3767995093 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 -0.0386922231 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 2098.8857333270 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 -0.0383513971 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 2116.6764621168 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 -0.0395458238 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 2104.7190971313 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 -0.0391793143 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 2105.4819733155 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 -0.0392193397 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 2100.8409871078 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 -0.0390843764 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 2096.5834700726 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 -0.0385865535 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 2078.3550696743 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 -0.0381785136 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 2089.9000970657 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 -0.0383742113 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 2096.2735070734 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 -0.0385735194 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 2090.6431663613 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 -0.0383457704 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 2095.8813327414 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 -0.0384614081 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 2096.2553168127 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 -0.0385693537 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 2097.9298055069 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 -0.0385958370 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 2091.3507067856 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 -0.0384036240 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 2094.3147037198 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 -0.0384751319 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 2095.4258143168 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 -0.0385287034 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 2095.7921747489 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 -0.0385385284 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 2096.1209691051 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 -0.0385542840 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 2096.0392786530 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 -0.0385525420 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 2095.7133187705 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 -0.0385381049 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 2095.8911520715 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 -0.0385442770 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 2095.9692269621 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 -0.0385468709 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 2096.1369247974 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 -0.0385525749 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 2095.7911066827 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 -0.0385402914 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 2096.1158546319 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 -0.0385506553 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 2096.1311025230 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 -0.0385522937 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 2096.1715039255 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 -0.0385559770 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 2096.1914234935 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 -0.0385579975 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 2096.2081490742 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 -0.0385602739 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 2095.8039847406 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 -0.0385411910 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 2096.1998840242 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 -0.0385603418 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= 1.47D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.48D-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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69412706685 -1579.89195496689 -0.197827900035 -1580.16775001824 -0.275795051347 -1580.19013268151 -0.022382663275 -1580.20142317514 -0.011290493625 -1580.20192073798 -0.000497562848 -1580.20197626659 -0.000055528601 -1580.20198302412 -0.000006757538 -1580.20198330345 -0.000000279324 -1580.20198336950 -0.000000066049 -1580.20198337401 -0.000000004512 -1580.20198337446 -0.000000000447 -1580.20198337446 -0.000000000001 -1580.20198337450 -0.000000000045 -1580.20198337443 0.000000000072 -1580.20198337 15 1.575507123433e+03 -7.949402588816e+03 2.677050095492e+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. 3.12840033e-01 2.83370350e+00 1.05152141e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014400366 0.005944133 0.001908132 -0.011621057 -0.006273709 0.010521169 0.005084190 -0.014249564 -0.010053578 0.013156682 0.001711038 0.009400072 0.004703368 0.002646699 -0.007669270 -0.001379795 0.001604179 0.001098188 -0.002837469 -0.006513977 -0.006527500 0.008696143 -0.010023419 -0.008828875 0.000133969 0.004449725 0.005336820 -0.008483200 -0.006972802 0.004881454 0.002020100 0.007188303 0.007923640 -0.001077175 0.001758891 0.000467060 0.001154824 0.000593076 -0.001711296 -0.001688815 0.000380040 -0.000802783 0.001370976 0.002854496 -0.003943542 -0.003945413 -0.002270432 0.003642066 0.005893433 0.004410280 0.008552107 0.001431496 0.003062941 0.002070933 -0.013075099 -0.003561439 -0.008640808 -0.005491549 0.013175389 -0.005348388 -0.000148047 0.004323452 -0.003112362 0.007606929 -0.003191349 -0.000785227 0.012602313 0.000568731 0.004547202 0.001796044 -0.000237323 -0.000321254 0.000210886 0.000346768 -0.001216116 0.000454454 -0.001832425 -0.000382601 -0.001540407 -0.000199377 -0.000893534 0.000584313 -0.001657628 -0.000502554 -0.001314738 -0.000137520 -0.001387256 0.001405384 -0.000016311 -0.000130570 0.000533040 -0.001079994 0.000666966 -0.001568685 0.000784272 -0.000137832 -0.002135513 0.000887068 0.000415635 0.000714945 -0.001369088 0.001686962 0.001554064 0.001450121 -0.001019223 -0.000241099 0.000509829 0.000471570 -0.000778603 0.000943176 -0.000308387 0.000619476 -0.000006250 0.000132978 0.014400366 0.005048436 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.20556630658 -1580.20591944210 -0.000353135521 -1580.20592254001 -0.000003097909 -1580.20592405410 -0.000001514093 -1580.20592421893 -0.000000164825 -1580.20592425881 -0.000000039882 -1580.20592426205 -0.000000003236 -1580.20592426229 -0.000000000239 -1580.20592426219 0.000000000093 -1580.20592426231 -0.000000000121 -1580.20592426221 0.000000000100 -1580.20592426 11 1.574846709611e+03 -7.908008495809e+03 2.656783996414e+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) PT368349.700S Mon Dec 13 04:20:14 2021 4.55363433e-01 2.96979198e+00 1.19358841e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2059243 2.329E-9 3.396E-6 -1.8955358,-2.1687673,4.064303,10.4823971,13.8558514,-3.6252396 C01 [X(C15H15Cl1F3N3O1)] 0.1704673 2.7800163 1.6413786 0.000003130 0.000003529 -0.000001747 0.000001942 0.000007200 -0.000004514 -0.000002419 0.000000323 -0.000004637 0.000000899 0.000003778 0.000002486 -0.000000054 -0.000009118 -0.000003951 -0.000000687 0.000004533 -0.000005525 0.000000695 -0.000002990 0.000001893 -0.000001931 -0.000011506 0.000009436 -0.000002474 -0.000003879 0.000004547 0.000000851 0.000005997 -0.000000764 0.000002045 0.000005240 0.000003517 -0.000002348 0.000003691 -0.000000224 0.000001433 -0.000001853 0.000001114 0.000003065 0.000003540 -0.000003520 -0.000002537 0.000002989 -0.000001377 -0.000001069 0.000004820 -0.000000805 -0.000002793 -0.000007602 0.000006258 0.000003404 -0.000001294 0.000000016 -0.000002473 0.000002535 -0.000003055 -0.000011553 -0.000005498 0.000007570 0.000003564 0.000001165 -0.000001556 -0.000003385 0.000003600 0.000000231 0.000001055 0.000002542 -0.000005052 -0.000001359 -0.000002192 0.000000302 -0.000000232 0.000000474 -0.000000088 0.000000429 -0.000001262 0.000000454 0.000002289 -0.000000653 0.000000696 0.000001852 -0.000002092 0.000000011 0.000002685 -0.000002074 -0.000000455 0.000001120 0.000000538 -0.000000516 -0.000001214 0.000003654 -0.000000858 -0.000000223 -0.000001713 0.000000399 0.000003077 -0.000001201 -0.000000454 0.000001570 -0.000002183 0.000000027 0.000003144 -0.000002780 -0.000000179 -0.000001831 -0.000000282 0.000000176 0.000001804 0.000002478 -0.000001235 -0.000001474 -0.000002453 0.000001381 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-DEPAZ22 PAULAPLA Optimization triflumizole_E CONF230 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 CONF230 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/CONF230/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 1.7635 1.3514 1.3587 1.3611 1.4205 1.438 1.4095 1.3957 1.38 1.2728 1.4042 1.3085 1.3919 1.5101 1.0982 1.0931 1.5174 1.0984 1.0982 1.4064 1.3994 1.5302 1.0949 1.0949 1.3941 1.5024 1.3894 1.0829 1.3877 1.0809 1.3591 1.0751 1.0945 1.0945 1.0929 1.0766 1.3906 1.0825 1.0782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 112.238 127.3575 126.2481 106.3942 121.359 105.6242 117.8823 115.6144 126.4895 108.3381 111.1657 111.0595 108.8052 109.5482 107.8917 108.6715 109.0551 109.256 110.8856 110.8447 108.0971 121.0696 120.158 118.6177 111.5655 108.8057 108.8572 110.1438 110.1098 107.245 120.7219 119.792 119.4701 121.0068 118.9046 120.0884 119.1691 120.3375 120.4929 105.6488 122.6602 131.6888 111.1547 111.1768 110.851 107.8458 107.826 107.8356 111.7333 121.931 126.3355 106.3192 106.363 112.7369 106.0733 112.5855 112.2525 119.2111 120.1613 120.6274 119.1748 119.5545 121.2706 110.5992 121.6708 127.7297 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -171.9241 -52.4191 67.7207 -178.7783 60.2347 -57.7199 -174.3494 4.3881 5.4265 -175.836 179.6387 -0.8422 -0.1729 179.3462 -179.7061 0.4339 0.1083 -179.7518 -175.7911 5.625 -106.8083 77.7747 0.0024 179.8549 -0.118 -179.9314 65.1354 -55.8422 -173.5721 -116.2526 122.7697 5.0398 -179.9508 -58.2304 58.3368 -60.0966 61.6237 178.1909 59.9726 -178.3071 -61.7399 -176.1083 5.3566 -0.6223 -179.1574 175.9719 -4.1932 0.4435 -179.7216 -60.0865 60.0666 -179.9966 178.9704 -60.8765 59.0604 60.8984 -178.9485 -59.0117 0.5346 -179.2424 179.0744 -0.7027 176.6315 -63.0845 56.5319 -1.922 118.362 -122.0216 -0.1799 179.6505 179.9871 -0.1824 179.8695 -0.2627 -0.3538 179.514 0.1818 179.981 -179.276 0.5232 179.9533 0.086 0.1237 -179.7436 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00078 0.00212 0.00289 0.00314 0.00431 0.00557 0.00574 0.00723 0.00982 0.01222 0.01635 0.01686 0.01781 0.01979 0.02033 0.02335 0.02554 0.02645 0.02718 0.02786 0.03109 0.03300 0.03601 0.03830 0.04491 0.04509 0.04728 0.04794 0.05202 0.05872 0.05890 0.06170 0.06742 0.07490 0.09990 0.10296 0.10326 0.10659 0.10675 0.11215 0.11248 0.11548 0.11909 0.12016 0.12053 0.12434 0.13701 0.13772 0.14017 0.15455 0.15854 0.16911 0.17838 0.18143 0.18757 0.19236 0.19488 0.20155 0.20380 0.22398 0.22585 0.23183 0.23336 0.23626 0.23862 0.23890 0.24552 0.25205 0.27074 0.28565 0.28833 0.29854 0.31122 0.31193 0.31321 0.31646 0.32194 0.32414 0.32557 0.32951 0.33167 0.33241 0.33560 0.34125 0.34704 0.35107 0.35997 0.36198 0.36460 0.36692 0.37276 0.37714 0.38263 0.39014 0.39288 0.39378 0.39855 0.41866 0.44153 0.45276 0.46143 0.46582 0.46779 0.48584 0.50370 0.51106 0.57875 0.85921 Angle between quadratic step and forces= 69.15 degrees. 1 2 0.00010174 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33250 2.55386 2.56753 2.57218 2.68438 2.71742 2.66356 2.63745 2.60779 2.40526 2.65364 2.47264 2.63026 2.85364 2.07530 2.06564 2.86750 2.07561 2.07523 2.65764 2.64455 2.89158 2.06913 2.06906 2.63453 2.83907 2.62553 2.04637 2.62228 2.04261 2.56838 2.03165 2.06825 2.06822 2.06537 2.03441 2.62780 2.04557 2.03743 1.95892 2.22281 2.20344 1.85693 2.11811 1.84349 2.05743 2.01785 2.20766 1.89086 1.94021 1.93835 1.89901 1.91198 1.88307 1.89668 1.90337 1.90688 1.93532 1.93460 1.88665 2.11306 2.09715 2.07027 1.94719 1.89902 1.89992 1.92237 1.92178 1.87178 2.10699 2.09076 2.08515 2.11197 2.07528 2.09594 2.07989 2.10029 2.10300 1.84392 2.14082 2.29840 1.94002 1.94040 1.93471 1.88226 1.88192 1.88209 1.95011 2.12810 2.20497 1.85562 1.85638 1.96763 1.85133 1.96499 1.95918 2.08063 2.09721 2.10535 2.07999 2.08662 2.11657 1.93032 2.12356 2.22930 -3.00064 -0.91489 1.18195 -3.12027 1.05129 -1.00740 -3.04297 0.07659 0.09471 -3.06892 3.13529 -0.01470 -0.00302 3.13018 -3.13646 0.00757 0.00189 -3.13726 -3.06813 0.09817 -1.86416 1.35742 0.00004 3.13906 -0.00206 -3.14039 1.13683 -0.97463 -3.02941 -2.02899 2.14274 0.08796 -3.14073 -1.01631 1.01817 -1.04888 1.07554 3.11002 1.04672 -3.11205 -1.07756 -3.07367 0.09349 -0.01086 -3.12689 3.07129 -0.07319 0.00774 -3.13673 -1.04871 1.04836 -3.14153 3.12362 -1.06250 1.03080 1.06288 -3.12324 -1.02995 0.00933 -3.12837 3.12544 -0.01226 3.08280 -1.10103 0.98667 -0.03355 2.06581 -2.12968 -0.00314 3.13549 3.14137 -0.00318 3.13932 -0.00458 -0.00617 3.13311 0.00317 3.14126 -3.12896 0.00913 3.14078 0.00150 0.00216 -3.13712 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00007 -0.00009 -0.00008 0.00015 0.00014 0.00015 0.00023 0.00022 -0.00007 -0.00007 -0.00020 -0.00027 0.00005 -0.00003 0.00025 0.00022 0.00000 -0.00002 0.00006 0.00006 -0.00001 -0.00001 -0.00005 -0.00003 0.00009 0.00005 -0.00019 -0.00020 -0.00017 -0.00020 -0.00020 -0.00018 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00004 -0.00005 -0.00004 -0.00004 0.00003 0.00002 0.00003 0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00004 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00008 -0.00004 0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00007 -0.00009 -0.00008 0.00015 0.00014 0.00015 0.00023 0.00022 -0.00007 -0.00007 -0.00020 -0.00027 0.00005 -0.00003 0.00025 0.00022 0.00000 -0.00002 0.00006 0.00006 -0.00001 -0.00001 -0.00005 -0.00003 0.00009 0.00005 -0.00019 -0.00020 -0.00017 -0.00020 -0.00020 -0.00018 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00004 -0.00005 -0.00004 -0.00004 0.00003 0.00002 0.00003 0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00004 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00008 -0.00004 0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 3.33248 2.55383 2.56754 2.57219 2.68437 2.71745 2.66357 2.63746 2.60779 2.40526 2.65365 2.47265 2.63026 2.85364 2.07531 2.06564 2.86750 2.07561 2.07523 2.65763 2.64456 2.89158 2.06913 2.06906 2.63453 2.83908 2.62552 2.04637 2.62228 2.04261 2.56838 2.03165 2.06825 2.06822 2.06537 2.03441 2.62781 2.04557 2.03743 1.95891 2.22280 2.20345 1.85693 2.11811 1.84349 2.05743 2.01785 2.20766 1.89088 1.94022 1.93836 1.89897 1.91197 1.88306 1.89667 1.90336 1.90688 1.93533 1.93461 1.88664 2.11306 2.09716 2.07027 1.94719 1.89902 1.89991 1.92237 1.92178 1.87177 2.10699 2.09078 2.08514 2.11197 2.07527 2.09594 2.07990 2.10028 2.10300 1.84392 2.14082 2.29840 1.94002 1.94040 1.93471 1.88226 1.88192 1.88209 1.95011 2.12810 2.20497 1.85563 1.85639 1.96763 1.85133 1.96497 1.95917 2.08063 2.09721 2.10534 2.08000 2.08662 2.11656 1.93032 2.12356 2.22930 -3.00071 -0.91497 1.18187 -3.12012 1.05143 -1.00725 -3.04275 0.07681 0.09465 -3.06899 3.13509 -0.01497 -0.00297 3.13016 -3.13622 0.00780 0.00189 -3.13728 -3.06808 0.09824 -1.86416 1.35741 -0.00001 3.13903 -0.00197 -3.14034 1.13664 -0.97483 -3.02958 -2.02919 2.14253 0.08778 -3.14076 -1.01634 1.01814 -1.04891 1.07551 3.10998 1.04669 -3.11207 -1.07760 -3.07371 0.09344 -0.01090 -3.12693 3.07132 -0.07317 0.00777 -3.13672 -1.04875 1.04832 -3.14157 3.12358 -1.06254 1.03075 1.06284 -3.12329 -1.02999 0.00935 -3.12836 3.12546 -0.01225 3.08281 -1.10101 0.98667 -0.03354 2.06582 -2.12968 -0.00314 3.13548 3.14138 -0.00318 3.13933 -0.00457 -0.00616 3.13313 0.00309 3.14122 -3.12895 0.00917 3.14076 0.00148 0.00215 -3.13713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000367 0.000102 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.887693e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7635 1.3514 1.3587 1.3611 1.4205 1.438 1.4095 1.3957 1.38 1.2728 1.4042 1.3085 1.3919 1.5101 1.0982 1.0931 1.5174 1.0984 1.0982 1.4064 1.3994 1.5302 1.0949 1.0949 1.3941 1.5024 1.3894 1.0829 1.3877 1.0809 1.3591 1.0751 1.0945 1.0945 1.0929 1.0766 1.3906 1.0825 1.0782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 112.238 127.3575 126.2481 106.3942 121.359 105.6242 117.8823 115.6144 126.4895 108.3381 111.1657 111.0595 108.8052 109.5482 107.8917 108.6715 109.0551 109.256 110.8856 110.8447 108.0971 121.0696 120.158 118.6177 111.5655 108.8057 108.8572 110.1438 110.1098 107.245 120.7219 119.792 119.4701 121.0068 118.9046 120.0884 119.1691 120.3375 120.4929 105.6488 122.6602 131.6888 111.1547 111.1768 110.851 107.8458 107.826 107.8356 111.7333 121.931 126.3355 106.3192 106.363 112.7369 106.0733 112.5855 112.2525 119.2111 120.1613 120.6274 119.1748 119.5545 121.2706 110.5992 121.6708 127.7297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -171.9241 -52.4191 67.7207 -178.7783 60.2347 -57.7199 -174.3494 4.3881 5.4265 -175.836 179.6387 -0.8422 -0.1729 179.3462 -179.7061 0.4339 0.1083 -179.7518 -175.7911 5.625 -106.8083 77.7747 0.0024 179.8549 -0.118 -179.9314 65.1354 -55.8422 -173.5721 -116.2526 122.7697 5.0398 -179.9508 -58.2304 58.3368 -60.0966 61.6237 178.1909 59.9726 -178.3071 -61.7399 -176.1083 5.3566 -0.6223 -179.1574 175.9719 -4.1932 0.4435 -179.7216 -60.0865 60.0666 -179.9966 178.9704 -60.8765 59.0604 60.8984 -178.9485 -59.0117 0.5346 -179.2424 179.0744 -0.7027 176.6315 -63.0845 56.5319 -1.922 118.362 -122.0216 -0.1799 179.6505 179.9871 -0.1824 179.8695 -0.2627 -0.3538 179.514 0.1818 179.981 -179.276 0.5232 179.9533 0.086 0.1237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2096.1998840242 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 -0.0385603418 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.186364 0.000000 6.086773 2.168939 0.000000 6.109353 2.171532 2.173190 0.000000 7.271301 6.632459 6.032691 4.877121 0.000000 8.113497 5.893217 4.487234 4.011006 2.928903 0.000000 5.954624 4.221349 2.951428 2.926649 3.383968 2.298847 0.000000 10.045300 7.441789 5.659677 5.682396 4.880795 2.225682 4.102316 0.000000 6.747214 4.927632 3.837805 3.171197 2.376551 1.409497 1.272811 3.579290 0.000000 6.643145 5.281729 4.772485 3.463459 1.420515 2.471301 2.487242 4.667391 1.510079 0.000000 7.753975 7.399659 7.124810 5.666062 1.437998 4.204811 4.684942 6.069464 3.681991 2.373150 0.000000 4.552431 3.673910 3.015221 2.959826 3.806870 3.613876 1.404248 5.503027 2.335000 2.904041 4.903769 0.000000 8.650806 8.805123 8.404657 7.102393 2.401567 5.086992 5.742253 6.662044 4.768871 3.692337 1.517418 5.993915 0.000000 4.020904 2.377604 2.381397 2.378784 4.876332 4.581009 2.447069 6.406727 3.344719 3.747924 5.797265 1.406360 7.032911 0.000000 4.022310 4.788814 4.321110 4.272244 3.842588 4.378164 2.429995 6.257244 3.124031 3.393151 4.832009 1.399437 5.671726 2.412796 0.000000 2.724197 2.711086 3.440629 3.462897 5.754209 5.894033 3.720717 7.763882 4.588165 4.749625 6.497950 2.434078 7.677513 1.394132 2.789055 0.000000 9.227672 6.916677 5.664127 4.860863 3.040124 1.395681 3.621083 2.261786 2.514349 2.921638 4.002901 4.844324 4.745762 5.765739 5.527047 7.051162 0.000000 9.450005 9.802477 9.633432 8.136558 3.769739 6.473545 7.114600 8.028813 6.130376 4.891122 2.520088 7.255029 1.530161 8.165291 6.906493 8.686482 6.002753 0.000000 8.754829 6.332422 4.552131 4.672610 4.194429 1.379981 2.822708 1.308467 2.488214 3.794739 5.516728 4.220810 6.259340 5.144196 5.008658 6.487236 2.222494 7.690442 0.000000 5.221319 1.351443 1.358679 1.361139 5.477535 4.589103 2.881670 6.188820 3.620790 4.149100 6.388885 2.516852 7.746416 1.502372 3.792361 2.502316 5.682857 8.855651 5.036566 0.000000 2.731796 4.968435 4.985523 4.961449 4.904567 5.733643 3.705792 7.636118 4.426300 4.472725 5.650566 2.427340 6.449101 2.789110 1.389369 2.421268 6.853519 7.512006 6.375469 4.291345 0.000000 1.763481 4.098319 4.615302 4.620715 5.752818 6.361767 4.191364 8.284304 5.008714 5.039266 6.422212 2.788953 7.406653 2.398951 2.397874 1.387653 7.506282 8.378492 6.995458 3.773860 1.390572 0.000000 10.304904 7.753723 6.246154 5.769295 4.296664 2.195107 4.462975 1.391875 3.571008 4.240464 5.262072 5.806189 5.816072 6.722310 6.517368 8.060830 1.359127 7.062009 2.151839 6.520913 7.886353 8.555704 0.000000 7.349473 5.363878 4.983920 3.349163 2.085773 2.707440 3.185761 4.736601 2.134372 1.098203 2.594862 3.699979 4.012873 4.280449 4.382866 5.314500 2.777793 5.017814 4.052359 4.341819 5.396587 5.787014 4.104228 0.000000 5.664069 4.742040 4.613119 3.228982 2.080537 3.384449 2.634292 5.609817 2.140047 1.093090 2.709358 2.482313 4.067761 3.124355 2.859782 3.908747 3.993004 5.125880 4.613018 3.742398 3.699846 4.139190 5.292806 1.771579 0.000000 8.447638 7.510989 7.280125 5.632845 2.074983 4.281772 5.079174 6.026234 3.953908 2.626738 1.098366 5.435451 2.167330 6.197868 5.598753 6.984280 3.806709 2.780289 5.620610 6.552028 6.456618 7.089656 5.047010 2.368409 3.103888 0.000000 7.007443 7.067000 7.087913 5.547870 2.077350 4.843028 4.845783 6.871224 4.034910 2.610131 1.098165 4.753035 2.166664 5.486090 4.576101 5.981712 4.847192 2.778599 6.173291 6.185205 5.158052 5.825057 6.160626 2.891150 2.480034 1.778124 0.000000 9.423832 9.226639 8.598501 7.396957 2.622158 4.820364 5.870408 6.089692 4.810818 3.961696 2.138371 6.355480 1.094936 7.476603 6.135911 8.264146 4.275760 2.166618 5.877623 8.088659 7.068995 8.071330 5.172843 4.211319 4.578038 2.496559 3.060539 0.000000 8.169197 8.871858 8.437237 7.332848 2.623781 5.320361 5.670689 6.919373 4.876450 3.950648 2.139004 5.787181 1.094900 6.902774 5.227349 7.443301 5.215801 2.166161 6.402939 7.796709 5.916936 6.996305 6.255001 4.523525 4.183827 3.061493 2.497364 1.763096 0.000000 4.879144 5.757313 5.047626 4.983331 3.436335 4.154970 2.642941 5.922184 3.087234 3.374283 4.493174 2.143843 5.093795 3.391906 1.082891 3.871933 5.218796 6.411007 4.756231 4.657939 2.147453 3.382651 6.152925 4.455566 3.097237 5.360432 4.399693 5.469455 4.539746 0.000000 2.861224 2.347977 3.662834 3.709625 6.661960 6.706859 4.596260 8.526558 5.442628 5.568619 7.326414 3.413997 8.570347 2.152726 3.869935 1.080903 7.832535 9.503512 7.273378 2.705372 3.399838 2.148522 8.826991 5.992701 4.710818 7.724872 6.757223 9.182249 8.391409 4.952815 0.000000 9.259226 7.129563 6.169453 5.009337 2.615288 2.173311 4.084125 3.317734 2.839338 2.655203 3.246531 5.118338 4.031593 5.993336 5.716295 7.192260 1.075104 5.148245 3.250100 5.963958 6.959890 7.600233 2.224123 2.289463 3.725122 2.861419 4.134983 3.607249 4.673864 5.423256 7.955835 0.000000 8.900213 9.619636 9.671960 8.118597 4.102683 6.956954 7.281293 8.697071 6.405353 5.065801 2.785932 7.214973 2.178996 8.010977 6.785871 8.369220 6.640065 1.094469 8.225742 8.775257 7.202691 7.987207 7.795864 5.230976 5.066647 3.144890 2.594794 3.081704 2.524965 6.396798 9.134417 5.790551 0.000000 10.068567 9.949838 9.814437 8.177707 4.102433 6.582069 7.439364 8.051255 6.356293 5.075343 2.786102 7.680757 2.179260 8.512986 7.511312 9.110268 5.928541 1.094454 7.823295 9.037489 8.179406 8.947787 6.955412 4.963426 5.398703 2.596767 3.142822 2.525672 3.081543 7.089950 9.869146 4.967455 1.769143 0.000000 10.192424 10.792055 10.538010 9.132372 4.569656 7.194453 7.905808 8.590942 6.939829 5.804284 3.471682 8.071402 2.174043 9.058426 7.616315 9.564116 6.684438 1.092949 8.327981 9.808587 8.206984 9.163992 7.631164 5.995596 6.076048 3.781755 3.780258 2.508600 2.507764 7.014063 10.418291 5.883534 1.767704 1.767801 0.000000 8.334384 5.999660 4.045138 4.648319 4.768427 2.152864 2.618505 2.130810 2.791717 4.265355 6.162495 3.923580 6.927369 4.790143 4.716544 6.092300 3.250415 8.397974 1.076561 4.722678 6.029532 6.602502 3.203415 4.667884 4.899150 6.382816 6.701391 6.634108 6.937587 4.540095 6.864370 4.232531 8.855544 8.619980 9.034968 0.000000 2.875719 6.021622 6.041300 6.013422 5.324429 6.456432 4.575441 8.319545 5.200731 5.148294 5.954742 3.406512 6.535961 3.871579 2.147874 3.401759 7.516171 7.525425 7.096053 5.373788 1.082470 2.153867 8.543631 6.123703 4.404316 6.865750 5.424875 7.201063 5.855764 2.476134 4.293366 7.582168 7.160994 8.301573 8.113357 6.764976 0.000000 11.339569 8.709953 7.236212 6.684355 5.035522 3.250099 5.532824 2.162304 4.594981 5.105616 5.819763 6.863491 6.230309 7.764466 7.550462 9.100921 2.191593 7.351791 3.174933 7.512608 8.914707 9.597421 1.078162 4.851460 6.182230 5.482182 6.787882 5.464261 6.762789 7.148001 9.851484 2.734396 8.174767 7.134824 7.845892 4.189324 9.545536 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2671050 0.1506582 0.1100843 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= 1.47D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.48D-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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20592426233 -1580.20592426 1 1.574846708760e+03 -7.908008493477e+03 2.656783994933e+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= 770000000 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= 2.73D+02 6.03D+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= 3.91D+01 1.15D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.04D-01 5.21D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.22D-03 4.31D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 6.10D-06 1.82D-04. 105 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.28D-08 9.73D-06. 50 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.07D-11 4.12D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 3.32D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 728 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.800 -53.559 298.454 -4.740 -4.702 245.112 382.554 -49.551 310.326 -7.813 -5.877 263.227 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT83126.800S Mon Dec 13 05:18:03 2021 4.55363670e-01 2.96979165e+00 1.19358842e+00 3.81800116e+02 -5.35589506e+01 2.98454193e+02 -4.74027284e+00 -4.70189882e+00 2.45112437e+02 -7.9642 -4.4834 -0.0022 -0.0016 -0.0013 6.1866 15.7174 21.8432 27.3297 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 15.6107 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-0.000000223 -0.000001712 0.000000400 0.000003078 -0.000001202 -0.000000455 0.000001570 -0.000002183 0.000000027 0.000003144 -0.000002781 -0.000000179 -0.000001832 -0.000000281 0.000000176 0.000001803 0.000002480 -0.000001236 -0.000001476 -0.000002452 0.000001382 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/CONF230/ #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 CONF230 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 2096.1998840242 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 -0.0385603418 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.186364 0.000000 6.086773 2.168939 0.000000 6.109353 2.171532 2.173190 0.000000 7.271301 6.632459 6.032691 4.877121 0.000000 8.113497 5.893217 4.487234 4.011006 2.928903 0.000000 5.954624 4.221349 2.951428 2.926649 3.383968 2.298847 0.000000 10.045300 7.441789 5.659677 5.682396 4.880795 2.225682 4.102316 0.000000 6.747214 4.927632 3.837805 3.171197 2.376551 1.409497 1.272811 3.579290 0.000000 6.643145 5.281729 4.772485 3.463459 1.420515 2.471301 2.487242 4.667391 1.510079 0.000000 7.753975 7.399659 7.124810 5.666062 1.437998 4.204811 4.684942 6.069464 3.681991 2.373150 0.000000 4.552431 3.673910 3.015221 2.959826 3.806870 3.613876 1.404248 5.503027 2.335000 2.904041 4.903769 0.000000 8.650806 8.805123 8.404657 7.102393 2.401567 5.086992 5.742253 6.662044 4.768871 3.692337 1.517418 5.993915 0.000000 4.020904 2.377604 2.381397 2.378784 4.876332 4.581009 2.447069 6.406727 3.344719 3.747924 5.797265 1.406360 7.032911 0.000000 4.022310 4.788814 4.321110 4.272244 3.842588 4.378164 2.429995 6.257244 3.124031 3.393151 4.832009 1.399437 5.671726 2.412796 0.000000 2.724197 2.711086 3.440629 3.462897 5.754209 5.894033 3.720717 7.763882 4.588165 4.749625 6.497950 2.434078 7.677513 1.394132 2.789055 0.000000 9.227672 6.916677 5.664127 4.860863 3.040124 1.395681 3.621083 2.261786 2.514349 2.921638 4.002901 4.844324 4.745762 5.765739 5.527047 7.051162 0.000000 9.450005 9.802477 9.633432 8.136558 3.769739 6.473545 7.114600 8.028813 6.130376 4.891122 2.520088 7.255029 1.530161 8.165291 6.906493 8.686482 6.002753 0.000000 8.754829 6.332422 4.552131 4.672610 4.194429 1.379981 2.822708 1.308467 2.488214 3.794739 5.516728 4.220810 6.259340 5.144196 5.008658 6.487236 2.222494 7.690442 0.000000 5.221319 1.351443 1.358679 1.361139 5.477535 4.589103 2.881670 6.188820 3.620790 4.149100 6.388885 2.516852 7.746416 1.502372 3.792361 2.502316 5.682857 8.855651 5.036566 0.000000 2.731796 4.968435 4.985523 4.961449 4.904567 5.733643 3.705792 7.636118 4.426300 4.472725 5.650566 2.427340 6.449101 2.789110 1.389369 2.421268 6.853519 7.512006 6.375469 4.291345 0.000000 1.763481 4.098319 4.615302 4.620715 5.752818 6.361767 4.191364 8.284304 5.008714 5.039266 6.422212 2.788953 7.406653 2.398951 2.397874 1.387653 7.506282 8.378492 6.995458 3.773860 1.390572 0.000000 10.304904 7.753723 6.246154 5.769295 4.296664 2.195107 4.462975 1.391875 3.571008 4.240464 5.262072 5.806189 5.816072 6.722310 6.517368 8.060830 1.359127 7.062009 2.151839 6.520913 7.886353 8.555704 0.000000 7.349473 5.363878 4.983920 3.349163 2.085773 2.707440 3.185761 4.736601 2.134372 1.098203 2.594862 3.699979 4.012873 4.280449 4.382866 5.314500 2.777793 5.017814 4.052359 4.341819 5.396587 5.787014 4.104228 0.000000 5.664069 4.742040 4.613119 3.228982 2.080537 3.384449 2.634292 5.609817 2.140047 1.093090 2.709358 2.482313 4.067761 3.124355 2.859782 3.908747 3.993004 5.125880 4.613018 3.742398 3.699846 4.139190 5.292806 1.771579 0.000000 8.447638 7.510989 7.280125 5.632845 2.074983 4.281772 5.079174 6.026234 3.953908 2.626738 1.098366 5.435451 2.167330 6.197868 5.598753 6.984280 3.806709 2.780289 5.620610 6.552028 6.456618 7.089656 5.047010 2.368409 3.103888 0.000000 7.007443 7.067000 7.087913 5.547870 2.077350 4.843028 4.845783 6.871224 4.034910 2.610131 1.098165 4.753035 2.166664 5.486090 4.576101 5.981712 4.847192 2.778599 6.173291 6.185205 5.158052 5.825057 6.160626 2.891150 2.480034 1.778124 0.000000 9.423832 9.226639 8.598501 7.396957 2.622158 4.820364 5.870408 6.089692 4.810818 3.961696 2.138371 6.355480 1.094936 7.476603 6.135911 8.264146 4.275760 2.166618 5.877623 8.088659 7.068995 8.071330 5.172843 4.211319 4.578038 2.496559 3.060539 0.000000 8.169197 8.871858 8.437237 7.332848 2.623781 5.320361 5.670689 6.919373 4.876450 3.950648 2.139004 5.787181 1.094900 6.902774 5.227349 7.443301 5.215801 2.166161 6.402939 7.796709 5.916936 6.996305 6.255001 4.523525 4.183827 3.061493 2.497364 1.763096 0.000000 4.879144 5.757313 5.047626 4.983331 3.436335 4.154970 2.642941 5.922184 3.087234 3.374283 4.493174 2.143843 5.093795 3.391906 1.082891 3.871933 5.218796 6.411007 4.756231 4.657939 2.147453 3.382651 6.152925 4.455566 3.097237 5.360432 4.399693 5.469455 4.539746 0.000000 2.861224 2.347977 3.662834 3.709625 6.661960 6.706859 4.596260 8.526558 5.442628 5.568619 7.326414 3.413997 8.570347 2.152726 3.869935 1.080903 7.832535 9.503512 7.273378 2.705372 3.399838 2.148522 8.826991 5.992701 4.710818 7.724872 6.757223 9.182249 8.391409 4.952815 0.000000 9.259226 7.129563 6.169453 5.009337 2.615288 2.173311 4.084125 3.317734 2.839338 2.655203 3.246531 5.118338 4.031593 5.993336 5.716295 7.192260 1.075104 5.148245 3.250100 5.963958 6.959890 7.600233 2.224123 2.289463 3.725122 2.861419 4.134983 3.607249 4.673864 5.423256 7.955835 0.000000 8.900213 9.619636 9.671960 8.118597 4.102683 6.956954 7.281293 8.697071 6.405353 5.065801 2.785932 7.214973 2.178996 8.010977 6.785871 8.369220 6.640065 1.094469 8.225742 8.775257 7.202691 7.987207 7.795864 5.230976 5.066647 3.144890 2.594794 3.081704 2.524965 6.396798 9.134417 5.790551 0.000000 10.068567 9.949838 9.814437 8.177707 4.102433 6.582069 7.439364 8.051255 6.356293 5.075343 2.786102 7.680757 2.179260 8.512986 7.511312 9.110268 5.928541 1.094454 7.823295 9.037489 8.179406 8.947787 6.955412 4.963426 5.398703 2.596767 3.142822 2.525672 3.081543 7.089950 9.869146 4.967455 1.769143 0.000000 10.192424 10.792055 10.538010 9.132372 4.569656 7.194453 7.905808 8.590942 6.939829 5.804284 3.471682 8.071402 2.174043 9.058426 7.616315 9.564116 6.684438 1.092949 8.327981 9.808587 8.206984 9.163992 7.631164 5.995596 6.076048 3.781755 3.780258 2.508600 2.507764 7.014063 10.418291 5.883534 1.767704 1.767801 0.000000 8.334384 5.999660 4.045138 4.648319 4.768427 2.152864 2.618505 2.130810 2.791717 4.265355 6.162495 3.923580 6.927369 4.790143 4.716544 6.092300 3.250415 8.397974 1.076561 4.722678 6.029532 6.602502 3.203415 4.667884 4.899150 6.382816 6.701391 6.634108 6.937587 4.540095 6.864370 4.232531 8.855544 8.619980 9.034968 0.000000 2.875719 6.021622 6.041300 6.013422 5.324429 6.456432 4.575441 8.319545 5.200731 5.148294 5.954742 3.406512 6.535961 3.871579 2.147874 3.401759 7.516171 7.525425 7.096053 5.373788 1.082470 2.153867 8.543631 6.123703 4.404316 6.865750 5.424875 7.201063 5.855764 2.476134 4.293366 7.582168 7.160994 8.301573 8.113357 6.764976 0.000000 11.339569 8.709953 7.236212 6.684355 5.035522 3.250099 5.532824 2.162304 4.594981 5.105616 5.819763 6.863491 6.230309 7.764466 7.550462 9.100921 2.191593 7.351791 3.174933 7.512608 8.914707 9.597421 1.078162 4.851460 6.182230 5.482182 6.787882 5.464261 6.762789 7.148001 9.851484 2.734396 8.174767 7.134824 7.845892 4.189324 9.545536 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2671050 0.1506582 0.1100843 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= 1.47D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.48D-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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20592426233 -1580.20592426 1 1.574846709564e+03 -7.908008493407e+03 2.656783994059e+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. PT826.800S Mon Dec 13 05:18:40 2021 GINC-DEPAZ22 PAULAPLA 13-Dec-2021 0 Wavefunction triflumizole_E CONF230 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2059243 RMSD=2.971e-09 Dipole=0.1704671,2.7800165,1.6413786 Quadrupole=-1.8955372,-2.168767,4.0643042,10.4823987,13.8558528,-3.6252404 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.0290185864 1.7867991382 -0.0776020838 0 -2.6925235594 -2.5471615117 1.5521046319 0 -1.4117908085 -3.108471155 -0.1058913688 0 -0.5794256253 -2.0490189315 1.599243755 0 2.2356358646 1.6858767145 0.2163881306 0 2.5369436767 -1.0700326722 -0.7284148478 0 0.2601064785 -0.8161106582 -0.9187705585 0 3.928692982 -2.4030543669 -1.8418535685 0 1.3346552154 -0.4390042206 -0.3502792185 0 1.4595746498 0.6114115682 0.7273846928 0 2.5647976509 2.6501908211 1.2310751113 0 -0.964733242 -0.1789663339 -0.6623952155 0 3.364111066 3.7718495523 0.5942568004 0 -1.9576373679 -0.8010638221 0.1154126015 0 -1.2551089995 1.0527520747 -1.2598704863 0 -3.2009646093 -0.1976105038 0.2986759449 0 3.8006404317 -0.8927045959 -0.163127144 0 3.751938993 4.8388264317 1.620191377 0 2.6891100935 -1.9967966283 -1.7395036168 0 -1.6677960935 -2.1146337028 0.7844774181 0 -2.4930194318 1.6588693796 -1.0851000915 0 -3.4551254932 1.0249975997 -0.3064794566 0 4.630900171 -1.7162896544 -0.8556615437 0 1.9373897401 0.1606108394 1.607453752 0 0.4639498706 0.9519851135 1.0233365966 0 3.1454352253 2.1552972493 2.0212323509 0 1.6388917046 3.0354311398 1.6785725708 0 4.2622482417 3.3477057119 0.133457175 0 2.7683942342 4.2197362441 -0.207818723 0 -0.4955300743 1.5337019849 -1.8635099 0 -3.9553026986 -0.675481644 0.9077450951 0 3.9827672512 -0.2116235626 0.6485416035 0 2.8648482694 5.28712386 2.0784072299 0 4.3643248707 4.4130764526 2.4211602125 0 4.3266865144 5.6404520981 1.1494477479 0 1.8606810814 -2.3167469686 -2.3480432231 0 -2.7010159368 2.6145182203 -1.549011956 0 5.6898778062 -1.8586198077 -0.711641463 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/CONF230/ #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 CONF230 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 2096.1998840242 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 -0.0385603418 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.186364 0.000000 6.086773 2.168939 0.000000 6.109353 2.171532 2.173190 0.000000 7.271301 6.632459 6.032691 4.877121 0.000000 8.113497 5.893217 4.487234 4.011006 2.928903 0.000000 5.954624 4.221349 2.951428 2.926649 3.383968 2.298847 0.000000 10.045300 7.441789 5.659677 5.682396 4.880795 2.225682 4.102316 0.000000 6.747214 4.927632 3.837805 3.171197 2.376551 1.409497 1.272811 3.579290 0.000000 6.643145 5.281729 4.772485 3.463459 1.420515 2.471301 2.487242 4.667391 1.510079 0.000000 7.753975 7.399659 7.124810 5.666062 1.437998 4.204811 4.684942 6.069464 3.681991 2.373150 0.000000 4.552431 3.673910 3.015221 2.959826 3.806870 3.613876 1.404248 5.503027 2.335000 2.904041 4.903769 0.000000 8.650806 8.805123 8.404657 7.102393 2.401567 5.086992 5.742253 6.662044 4.768871 3.692337 1.517418 5.993915 0.000000 4.020904 2.377604 2.381397 2.378784 4.876332 4.581009 2.447069 6.406727 3.344719 3.747924 5.797265 1.406360 7.032911 0.000000 4.022310 4.788814 4.321110 4.272244 3.842588 4.378164 2.429995 6.257244 3.124031 3.393151 4.832009 1.399437 5.671726 2.412796 0.000000 2.724197 2.711086 3.440629 3.462897 5.754209 5.894033 3.720717 7.763882 4.588165 4.749625 6.497950 2.434078 7.677513 1.394132 2.789055 0.000000 9.227672 6.916677 5.664127 4.860863 3.040124 1.395681 3.621083 2.261786 2.514349 2.921638 4.002901 4.844324 4.745762 5.765739 5.527047 7.051162 0.000000 9.450005 9.802477 9.633432 8.136558 3.769739 6.473545 7.114600 8.028813 6.130376 4.891122 2.520088 7.255029 1.530161 8.165291 6.906493 8.686482 6.002753 0.000000 8.754829 6.332422 4.552131 4.672610 4.194429 1.379981 2.822708 1.308467 2.488214 3.794739 5.516728 4.220810 6.259340 5.144196 5.008658 6.487236 2.222494 7.690442 0.000000 5.221319 1.351443 1.358679 1.361139 5.477535 4.589103 2.881670 6.188820 3.620790 4.149100 6.388885 2.516852 7.746416 1.502372 3.792361 2.502316 5.682857 8.855651 5.036566 0.000000 2.731796 4.968435 4.985523 4.961449 4.904567 5.733643 3.705792 7.636118 4.426300 4.472725 5.650566 2.427340 6.449101 2.789110 1.389369 2.421268 6.853519 7.512006 6.375469 4.291345 0.000000 1.763481 4.098319 4.615302 4.620715 5.752818 6.361767 4.191364 8.284304 5.008714 5.039266 6.422212 2.788953 7.406653 2.398951 2.397874 1.387653 7.506282 8.378492 6.995458 3.773860 1.390572 0.000000 10.304904 7.753723 6.246154 5.769295 4.296664 2.195107 4.462975 1.391875 3.571008 4.240464 5.262072 5.806189 5.816072 6.722310 6.517368 8.060830 1.359127 7.062009 2.151839 6.520913 7.886353 8.555704 0.000000 7.349473 5.363878 4.983920 3.349163 2.085773 2.707440 3.185761 4.736601 2.134372 1.098203 2.594862 3.699979 4.012873 4.280449 4.382866 5.314500 2.777793 5.017814 4.052359 4.341819 5.396587 5.787014 4.104228 0.000000 5.664069 4.742040 4.613119 3.228982 2.080537 3.384449 2.634292 5.609817 2.140047 1.093090 2.709358 2.482313 4.067761 3.124355 2.859782 3.908747 3.993004 5.125880 4.613018 3.742398 3.699846 4.139190 5.292806 1.771579 0.000000 8.447638 7.510989 7.280125 5.632845 2.074983 4.281772 5.079174 6.026234 3.953908 2.626738 1.098366 5.435451 2.167330 6.197868 5.598753 6.984280 3.806709 2.780289 5.620610 6.552028 6.456618 7.089656 5.047010 2.368409 3.103888 0.000000 7.007443 7.067000 7.087913 5.547870 2.077350 4.843028 4.845783 6.871224 4.034910 2.610131 1.098165 4.753035 2.166664 5.486090 4.576101 5.981712 4.847192 2.778599 6.173291 6.185205 5.158052 5.825057 6.160626 2.891150 2.480034 1.778124 0.000000 9.423832 9.226639 8.598501 7.396957 2.622158 4.820364 5.870408 6.089692 4.810818 3.961696 2.138371 6.355480 1.094936 7.476603 6.135911 8.264146 4.275760 2.166618 5.877623 8.088659 7.068995 8.071330 5.172843 4.211319 4.578038 2.496559 3.060539 0.000000 8.169197 8.871858 8.437237 7.332848 2.623781 5.320361 5.670689 6.919373 4.876450 3.950648 2.139004 5.787181 1.094900 6.902774 5.227349 7.443301 5.215801 2.166161 6.402939 7.796709 5.916936 6.996305 6.255001 4.523525 4.183827 3.061493 2.497364 1.763096 0.000000 4.879144 5.757313 5.047626 4.983331 3.436335 4.154970 2.642941 5.922184 3.087234 3.374283 4.493174 2.143843 5.093795 3.391906 1.082891 3.871933 5.218796 6.411007 4.756231 4.657939 2.147453 3.382651 6.152925 4.455566 3.097237 5.360432 4.399693 5.469455 4.539746 0.000000 2.861224 2.347977 3.662834 3.709625 6.661960 6.706859 4.596260 8.526558 5.442628 5.568619 7.326414 3.413997 8.570347 2.152726 3.869935 1.080903 7.832535 9.503512 7.273378 2.705372 3.399838 2.148522 8.826991 5.992701 4.710818 7.724872 6.757223 9.182249 8.391409 4.952815 0.000000 9.259226 7.129563 6.169453 5.009337 2.615288 2.173311 4.084125 3.317734 2.839338 2.655203 3.246531 5.118338 4.031593 5.993336 5.716295 7.192260 1.075104 5.148245 3.250100 5.963958 6.959890 7.600233 2.224123 2.289463 3.725122 2.861419 4.134983 3.607249 4.673864 5.423256 7.955835 0.000000 8.900213 9.619636 9.671960 8.118597 4.102683 6.956954 7.281293 8.697071 6.405353 5.065801 2.785932 7.214973 2.178996 8.010977 6.785871 8.369220 6.640065 1.094469 8.225742 8.775257 7.202691 7.987207 7.795864 5.230976 5.066647 3.144890 2.594794 3.081704 2.524965 6.396798 9.134417 5.790551 0.000000 10.068567 9.949838 9.814437 8.177707 4.102433 6.582069 7.439364 8.051255 6.356293 5.075343 2.786102 7.680757 2.179260 8.512986 7.511312 9.110268 5.928541 1.094454 7.823295 9.037489 8.179406 8.947787 6.955412 4.963426 5.398703 2.596767 3.142822 2.525672 3.081543 7.089950 9.869146 4.967455 1.769143 0.000000 10.192424 10.792055 10.538010 9.132372 4.569656 7.194453 7.905808 8.590942 6.939829 5.804284 3.471682 8.071402 2.174043 9.058426 7.616315 9.564116 6.684438 1.092949 8.327981 9.808587 8.206984 9.163992 7.631164 5.995596 6.076048 3.781755 3.780258 2.508600 2.507764 7.014063 10.418291 5.883534 1.767704 1.767801 0.000000 8.334384 5.999660 4.045138 4.648319 4.768427 2.152864 2.618505 2.130810 2.791717 4.265355 6.162495 3.923580 6.927369 4.790143 4.716544 6.092300 3.250415 8.397974 1.076561 4.722678 6.029532 6.602502 3.203415 4.667884 4.899150 6.382816 6.701391 6.634108 6.937587 4.540095 6.864370 4.232531 8.855544 8.619980 9.034968 0.000000 2.875719 6.021622 6.041300 6.013422 5.324429 6.456432 4.575441 8.319545 5.200731 5.148294 5.954742 3.406512 6.535961 3.871579 2.147874 3.401759 7.516171 7.525425 7.096053 5.373788 1.082470 2.153867 8.543631 6.123703 4.404316 6.865750 5.424875 7.201063 5.855764 2.476134 4.293366 7.582168 7.160994 8.301573 8.113357 6.764976 0.000000 11.339569 8.709953 7.236212 6.684355 5.035522 3.250099 5.532824 2.162304 4.594981 5.105616 5.819763 6.863491 6.230309 7.764466 7.550462 9.100921 2.191593 7.351791 3.174933 7.512608 8.914707 9.597421 1.078162 4.851460 6.182230 5.482182 6.787882 5.464261 6.762789 7.148001 9.851484 2.734396 8.174767 7.134824 7.845892 4.189324 9.545536 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2671050 0.1506582 0.1100843 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= 1.47D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.48D-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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20592426234 -1580.20592426 1 1.574846709564e+03 -7.908008493407e+03 2.656783994059e+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 4.0114 309.08 0.0744 0.000 88 90 0.15376 89 90 0.66875 -1580.05850901 2 Singlet-A 4.3387 285.77 0.0394 0.000 88 90 0.67636 89 90 -0.16724 3 Singlet-A 4.6978 263.92 0.0443 0.000 86 90 -0.11623 86 92 -0.20352 88 91 0.16156 89 91 0.63297 4 Singlet-A 4.9034 252.85 0.0429 0.000 87 90 0.68652 5 Singlet-A 5.0646 244.81 0.0142 0.000 88 91 0.66918 89 91 -0.18444 6 Singlet-A 5.2097 237.99 0.3880 0.000 85 90 -0.25436 86 90 -0.30106 89 92 0.55855 7 Singlet-A 5.3583 231.39 0.0041 0.000 84 90 0.63768 84 91 0.16682 85 90 0.17740 8 Singlet-A 5.3793 230.48 0.0038 0.000 86 90 -0.19442 88 92 0.63328 89 92 -0.19166 9 Singlet-A 5.4168 228.89 0.3068 0.000 85 90 -0.27360 86 90 0.55639 86 91 0.15229 88 92 0.22034 89 92 0.13137 10 Singlet-A 5.5725 222.49 0.0318 0.000 84 90 -0.16517 85 90 0.50433 86 90 0.14509 86 91 0.18072 87 90 0.10345 87 91 -0.18768 88 92 0.11802 89 92 0.25504 PT31592.900S Mon Dec 13 05:40:46 2021 GINC-DEPAZ22 PAULAPLA 13-Dec-2021 0 Electronic spectrum triflumizole_E CONF230 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2059243 RMSD=4.388e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.0290185864 1.7867991382 -0.0776020838 0 -2.6925235594 -2.5471615117 1.5521046319 0 -1.4117908085 -3.108471155 -0.1058913688 0 -0.5794256253 -2.0490189315 1.599243755 0 2.2356358646 1.6858767145 0.2163881306 0 2.5369436767 -1.0700326722 -0.7284148478 0 0.2601064785 -0.8161106582 -0.9187705585 0 3.928692982 -2.4030543669 -1.8418535685 0 1.3346552154 -0.4390042206 -0.3502792185 0 1.4595746498 0.6114115682 0.7273846928 0 2.5647976509 2.6501908211 1.2310751113 0 -0.964733242 -0.1789663339 -0.6623952155 0 3.364111066 3.7718495523 0.5942568004 0 -1.9576373679 -0.8010638221 0.1154126015 0 -1.2551089995 1.0527520747 -1.2598704863 0 -3.2009646093 -0.1976105038 0.2986759449 0 3.8006404317 -0.8927045959 -0.163127144 0 3.751938993 4.8388264317 1.620191377 0 2.6891100935 -1.9967966283 -1.7395036168 0 -1.6677960935 -2.1146337028 0.7844774181 0 -2.4930194318 1.6588693796 -1.0851000915 0 -3.4551254932 1.0249975997 -0.3064794566 0 4.630900171 -1.7162896544 -0.8556615437 0 1.9373897401 0.1606108394 1.607453752 0 0.4639498706 0.9519851135 1.0233365966 0 3.1454352253 2.1552972493 2.0212323509 0 1.6388917046 3.0354311398 1.6785725708 0 4.2622482417 3.3477057119 0.133457175 0 2.7683942342 4.2197362441 -0.207818723 0 -0.4955300743 1.5337019849 -1.8635099 0 -3.9553026986 -0.675481644 0.9077450951 0 3.9827672512 -0.2116235626 0.6485416035 0 2.8648482694 5.28712386 2.0784072299 0 4.3643248707 4.4130764526 2.4211602125 0 4.3266865144 5.6404520981 1.1494477479 0 1.8606810814 -2.3167469686 -2.3480432231 0 -2.7010159368 2.6145182203 -1.549011956 0 5.6898778062 -1.8586198077 -0.711641463 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/CONF230/ #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 CONF230 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 2096.1998840242 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 -0.0385603418 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.186364 0.000000 6.086773 2.168939 0.000000 6.109353 2.171532 2.173190 0.000000 7.271301 6.632459 6.032691 4.877121 0.000000 8.113497 5.893217 4.487234 4.011006 2.928903 0.000000 5.954624 4.221349 2.951428 2.926649 3.383968 2.298847 0.000000 10.045300 7.441789 5.659677 5.682396 4.880795 2.225682 4.102316 0.000000 6.747214 4.927632 3.837805 3.171197 2.376551 1.409497 1.272811 3.579290 0.000000 6.643145 5.281729 4.772485 3.463459 1.420515 2.471301 2.487242 4.667391 1.510079 0.000000 7.753975 7.399659 7.124810 5.666062 1.437998 4.204811 4.684942 6.069464 3.681991 2.373150 0.000000 4.552431 3.673910 3.015221 2.959826 3.806870 3.613876 1.404248 5.503027 2.335000 2.904041 4.903769 0.000000 8.650806 8.805123 8.404657 7.102393 2.401567 5.086992 5.742253 6.662044 4.768871 3.692337 1.517418 5.993915 0.000000 4.020904 2.377604 2.381397 2.378784 4.876332 4.581009 2.447069 6.406727 3.344719 3.747924 5.797265 1.406360 7.032911 0.000000 4.022310 4.788814 4.321110 4.272244 3.842588 4.378164 2.429995 6.257244 3.124031 3.393151 4.832009 1.399437 5.671726 2.412796 0.000000 2.724197 2.711086 3.440629 3.462897 5.754209 5.894033 3.720717 7.763882 4.588165 4.749625 6.497950 2.434078 7.677513 1.394132 2.789055 0.000000 9.227672 6.916677 5.664127 4.860863 3.040124 1.395681 3.621083 2.261786 2.514349 2.921638 4.002901 4.844324 4.745762 5.765739 5.527047 7.051162 0.000000 9.450005 9.802477 9.633432 8.136558 3.769739 6.473545 7.114600 8.028813 6.130376 4.891122 2.520088 7.255029 1.530161 8.165291 6.906493 8.686482 6.002753 0.000000 8.754829 6.332422 4.552131 4.672610 4.194429 1.379981 2.822708 1.308467 2.488214 3.794739 5.516728 4.220810 6.259340 5.144196 5.008658 6.487236 2.222494 7.690442 0.000000 5.221319 1.351443 1.358679 1.361139 5.477535 4.589103 2.881670 6.188820 3.620790 4.149100 6.388885 2.516852 7.746416 1.502372 3.792361 2.502316 5.682857 8.855651 5.036566 0.000000 2.731796 4.968435 4.985523 4.961449 4.904567 5.733643 3.705792 7.636118 4.426300 4.472725 5.650566 2.427340 6.449101 2.789110 1.389369 2.421268 6.853519 7.512006 6.375469 4.291345 0.000000 1.763481 4.098319 4.615302 4.620715 5.752818 6.361767 4.191364 8.284304 5.008714 5.039266 6.422212 2.788953 7.406653 2.398951 2.397874 1.387653 7.506282 8.378492 6.995458 3.773860 1.390572 0.000000 10.304904 7.753723 6.246154 5.769295 4.296664 2.195107 4.462975 1.391875 3.571008 4.240464 5.262072 5.806189 5.816072 6.722310 6.517368 8.060830 1.359127 7.062009 2.151839 6.520913 7.886353 8.555704 0.000000 7.349473 5.363878 4.983920 3.349163 2.085773 2.707440 3.185761 4.736601 2.134372 1.098203 2.594862 3.699979 4.012873 4.280449 4.382866 5.314500 2.777793 5.017814 4.052359 4.341819 5.396587 5.787014 4.104228 0.000000 5.664069 4.742040 4.613119 3.228982 2.080537 3.384449 2.634292 5.609817 2.140047 1.093090 2.709358 2.482313 4.067761 3.124355 2.859782 3.908747 3.993004 5.125880 4.613018 3.742398 3.699846 4.139190 5.292806 1.771579 0.000000 8.447638 7.510989 7.280125 5.632845 2.074983 4.281772 5.079174 6.026234 3.953908 2.626738 1.098366 5.435451 2.167330 6.197868 5.598753 6.984280 3.806709 2.780289 5.620610 6.552028 6.456618 7.089656 5.047010 2.368409 3.103888 0.000000 7.007443 7.067000 7.087913 5.547870 2.077350 4.843028 4.845783 6.871224 4.034910 2.610131 1.098165 4.753035 2.166664 5.486090 4.576101 5.981712 4.847192 2.778599 6.173291 6.185205 5.158052 5.825057 6.160626 2.891150 2.480034 1.778124 0.000000 9.423832 9.226639 8.598501 7.396957 2.622158 4.820364 5.870408 6.089692 4.810818 3.961696 2.138371 6.355480 1.094936 7.476603 6.135911 8.264146 4.275760 2.166618 5.877623 8.088659 7.068995 8.071330 5.172843 4.211319 4.578038 2.496559 3.060539 0.000000 8.169197 8.871858 8.437237 7.332848 2.623781 5.320361 5.670689 6.919373 4.876450 3.950648 2.139004 5.787181 1.094900 6.902774 5.227349 7.443301 5.215801 2.166161 6.402939 7.796709 5.916936 6.996305 6.255001 4.523525 4.183827 3.061493 2.497364 1.763096 0.000000 4.879144 5.757313 5.047626 4.983331 3.436335 4.154970 2.642941 5.922184 3.087234 3.374283 4.493174 2.143843 5.093795 3.391906 1.082891 3.871933 5.218796 6.411007 4.756231 4.657939 2.147453 3.382651 6.152925 4.455566 3.097237 5.360432 4.399693 5.469455 4.539746 0.000000 2.861224 2.347977 3.662834 3.709625 6.661960 6.706859 4.596260 8.526558 5.442628 5.568619 7.326414 3.413997 8.570347 2.152726 3.869935 1.080903 7.832535 9.503512 7.273378 2.705372 3.399838 2.148522 8.826991 5.992701 4.710818 7.724872 6.757223 9.182249 8.391409 4.952815 0.000000 9.259226 7.129563 6.169453 5.009337 2.615288 2.173311 4.084125 3.317734 2.839338 2.655203 3.246531 5.118338 4.031593 5.993336 5.716295 7.192260 1.075104 5.148245 3.250100 5.963958 6.959890 7.600233 2.224123 2.289463 3.725122 2.861419 4.134983 3.607249 4.673864 5.423256 7.955835 0.000000 8.900213 9.619636 9.671960 8.118597 4.102683 6.956954 7.281293 8.697071 6.405353 5.065801 2.785932 7.214973 2.178996 8.010977 6.785871 8.369220 6.640065 1.094469 8.225742 8.775257 7.202691 7.987207 7.795864 5.230976 5.066647 3.144890 2.594794 3.081704 2.524965 6.396798 9.134417 5.790551 0.000000 10.068567 9.949838 9.814437 8.177707 4.102433 6.582069 7.439364 8.051255 6.356293 5.075343 2.786102 7.680757 2.179260 8.512986 7.511312 9.110268 5.928541 1.094454 7.823295 9.037489 8.179406 8.947787 6.955412 4.963426 5.398703 2.596767 3.142822 2.525672 3.081543 7.089950 9.869146 4.967455 1.769143 0.000000 10.192424 10.792055 10.538010 9.132372 4.569656 7.194453 7.905808 8.590942 6.939829 5.804284 3.471682 8.071402 2.174043 9.058426 7.616315 9.564116 6.684438 1.092949 8.327981 9.808587 8.206984 9.163992 7.631164 5.995596 6.076048 3.781755 3.780258 2.508600 2.507764 7.014063 10.418291 5.883534 1.767704 1.767801 0.000000 8.334384 5.999660 4.045138 4.648319 4.768427 2.152864 2.618505 2.130810 2.791717 4.265355 6.162495 3.923580 6.927369 4.790143 4.716544 6.092300 3.250415 8.397974 1.076561 4.722678 6.029532 6.602502 3.203415 4.667884 4.899150 6.382816 6.701391 6.634108 6.937587 4.540095 6.864370 4.232531 8.855544 8.619980 9.034968 0.000000 2.875719 6.021622 6.041300 6.013422 5.324429 6.456432 4.575441 8.319545 5.200731 5.148294 5.954742 3.406512 6.535961 3.871579 2.147874 3.401759 7.516171 7.525425 7.096053 5.373788 1.082470 2.153867 8.543631 6.123703 4.404316 6.865750 5.424875 7.201063 5.855764 2.476134 4.293366 7.582168 7.160994 8.301573 8.113357 6.764976 0.000000 11.339569 8.709953 7.236212 6.684355 5.035522 3.250099 5.532824 2.162304 4.594981 5.105616 5.819763 6.863491 6.230309 7.764466 7.550462 9.100921 2.191593 7.351791 3.174933 7.512608 8.914707 9.597421 1.078162 4.851460 6.182230 5.482182 6.787882 5.464261 6.762789 7.148001 9.851484 2.734396 8.174767 7.134824 7.845892 4.189324 9.545536 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2671050 0.1506582 0.1100843 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= 1.16D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 9.21D-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= 1158 1158 1158 1158 1158 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21018465940 -1580.28581561608 -0.075630956678 -1580.28579034043 0.000025275646 -1580.28639783713 -0.000607496692 -1580.28643551171 -0.000037674579 -1580.28643864709 -0.000003135384 -1580.28643977769 -0.000001130600 -1580.28643981487 -0.000000037184 -1580.28643982161 -0.000000006739 -1580.28643982195 -0.000000000333 -1580.28643982214 -0.000000000193 -1580.28643982224 -0.000000000098 -1580.28643982214 0.000000000095 -1580.28643982 13 1.574461412539e+03 -7.908180225609e+03 2.657260507727e+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. PT36131.700S Mon Dec 13 06:05:56 2021 GINC-DEPAZ22 PAULAPLA 13-Dec-2021 0 Single Point triflumizole_E CONF230 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2864398 RMSD=1.345e-09 Dipole=0.2240807,2.6968292,1.5826843 Quadrupole=-2.1806536,-1.9547029,4.1353564,10.5272021,13.5142125,-3.5972846 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.0290185864 1.7867991382 -0.0776020838 0 -2.6925235594 -2.5471615117 1.5521046319 0 -1.4117908085 -3.108471155 -0.1058913688 0 -0.5794256253 -2.0490189315 1.599243755 0 2.2356358646 1.6858767145 0.2163881306 0 2.5369436767 -1.0700326722 -0.7284148478 0 0.2601064785 -0.8161106582 -0.9187705585 0 3.928692982 -2.4030543669 -1.8418535685 0 1.3346552154 -0.4390042206 -0.3502792185 0 1.4595746498 0.6114115682 0.7273846928 0 2.5647976509 2.6501908211 1.2310751113 0 -0.964733242 -0.1789663339 -0.6623952155 0 3.364111066 3.7718495523 0.5942568004 0 -1.9576373679 -0.8010638221 0.1154126015 0 -1.2551089995 1.0527520747 -1.2598704863 0 -3.2009646093 -0.1976105038 0.2986759449 0 3.8006404317 -0.8927045959 -0.163127144 0 3.751938993 4.8388264317 1.620191377 0 2.6891100935 -1.9967966283 -1.7395036168 0 -1.6677960935 -2.1146337028 0.7844774181 0 -2.4930194318 1.6588693796 -1.0851000915 0 -3.4551254932 1.0249975997 -0.3064794566 0 4.630900171 -1.7162896544 -0.8556615437 0 1.9373897401 0.1606108394 1.607453752 0 0.4639498706 0.9519851135 1.0233365966 0 3.1454352253 2.1552972493 2.0212323509 0 1.6388917046 3.0354311398 1.6785725708 0 4.2622482417 3.3477057119 0.133457175 0 2.7683942342 4.2197362441 -0.207818723 0 -0.4955300743 1.5337019849 -1.8635099 0 -3.9553026986 -0.675481644 0.9077450951 0 3.9827672512 -0.2116235626 0.6485416035 0 2.8648482694 5.28712386 2.0784072299 0 4.3643248707 4.4130764526 2.4211602125 0 4.3266865144 5.6404520981 1.1494477479 0 1.8606810814 -2.3167469686 -2.3480432231 0 -2.7010159368 2.6145182203 -1.549011956 0 5.6898778062 -1.8586198077 -0.711641463