Gaussian 16 GINC-DEPAZ12 PAULAPLA Optimization triflumizole_E CONF29 gas EM64L-G16RevC.01 10-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 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-2941282/Gau-16776.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2941282/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF29/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF29 gas 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 1.726 1.3367 1.3407 1.3346 1.3795 1.4151 1.3993 1.3801 1.3741 1.2576 1.3807 1.2915 1.3719 1.5239 1.0997 1.0961 1.5132 1.096 1.1001 1.401 1.3942 1.5218 1.0921 1.0926 1.3885 1.5021 1.3798 1.0812 1.3828 1.0802 1.3552 1.0749 1.0912 1.091 1.089 1.0785 1.3861 1.0811 1.0778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.5917 125.5042 128.3089 106.1494 128.7953 105.5601 116.3557 114.2007 129.4435 114.3628 111.5321 107.8876 108.1434 107.9995 106.5807 109.1633 111.18 109.7179 109.6918 110.2864 106.782 118.8695 122.3236 118.4607 111.2759 109.2207 109.4693 109.7561 110.2399 106.7682 120.3778 119.8052 119.7863 121.1552 119.3912 119.4509 119.8764 120.732 119.3857 105.3661 121.5622 133.063 111.7887 111.3121 111.0244 107.6264 107.4209 107.457 112.0311 123.1624 124.8041 106.5549 106.9945 111.7014 107.0106 112.5039 111.7251 119.6157 120.1134 120.2686 119.6688 119.8939 120.4331 110.8921 121.3544 127.7527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -81.8525 41.2508 157.9753 175.3735 54.2273 -63.6647 4.3264 -175.6446 -173.1293 6.8997 -178.2201 2.7216 -0.2984 -179.3567 178.0092 -1.4483 0.1653 -179.2922 176.1241 -3.9101 126.8769 -59.9859 0.0406 179.4875 -0.2413 179.4628 168.9586 44.043 -70.9317 -11.0078 -135.9234 109.1019 -178.2252 -56.8986 59.6727 -56.1774 65.1491 -178.2796 61.1604 -177.5131 -60.9418 176.6875 -1.2928 3.2829 -174.6974 -175.2866 4.1122 -2.1226 177.2762 -59.6122 60.7852 -179.5501 179.3744 -60.2281 59.4366 62.0425 -177.56 -57.8953 -1.9893 178.8942 175.9914 -3.1252 -176.8976 -57.1074 63.2872 5.1101 124.9003 -114.7051 -0.3445 -179.7814 -179.743 0.8201 -179.797 -0.5398 -0.6686 178.5887 0.3387 -179.3417 179.2404 -0.4401 -179.0387 1.7058 0.3973 -178.8582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2203.9485865197 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= 1.10D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.08D-07 NBFU= 602 Berny optimization. local minimum Step number 15 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00478 0.00496 0.00735 0.00951 0.01416 0.01627 0.01694 0.01939 0.02121 0.02242 0.02250 0.02270 0.02288 0.02300 0.02309 0.02313 0.02320 0.02428 0.02521 0.02821 0.03164 0.03759 0.04102 0.04933 0.04978 0.05496 0.05535 0.05538 0.05609 0.05813 0.07601 0.08274 0.10633 0.11165 0.11284 0.12114 0.12216 0.13766 0.14178 0.15299 0.15893 0.15980 0.15984 0.15999 0.16000 0.16006 0.16041 0.16069 0.16107 0.21277 0.21990 0.22381 0.22786 0.23039 0.23355 0.23748 0.24614 0.24676 0.24864 0.24990 0.25001 0.25048 0.25247 0.25588 0.26252 0.29096 0.29865 0.30385 0.31050 0.31981 0.32966 0.33502 0.33851 0.34116 0.34344 0.34519 0.34641 0.34683 0.34880 0.35168 0.35848 0.35868 0.35963 0.36271 0.36323 0.36714 0.37943 0.39891 0.43334 0.43691 0.44818 0.46073 0.46547 0.47144 0.47637 0.48212 0.48516 0.49426 0.50055 0.50316 0.52953 0.56388 0.58174 0.58521 0.65991 0.78239 1.07295 -1.76387653e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.31832 2.55595 2.57057 2.55416 2.63829 2.71347 2.66944 2.63456 2.62545 2.39191 2.62937 2.46125 2.62028 2.90064 2.07640 2.06983 2.86898 2.06978 2.07859 2.66169 2.64897 2.89299 2.06438 2.06810 2.63590 2.84854 2.61918 2.04505 2.62216 2.04204 2.57256 2.03164 2.06824 2.06782 2.06406 2.03685 2.63229 2.04540 2.03799 1.99559 2.18973 2.24346 1.84936 2.23931 1.84276 2.03440 1.98990 2.25883 1.99896 1.93993 1.87454 1.88813 1.88406 1.87359 1.89182 1.92136 1.90371 1.92626 1.93786 1.88289 2.08508 2.12809 2.06370 1.95012 1.89210 1.90084 1.92164 1.93106 1.86568 2.10601 2.09477 2.08229 2.11596 2.07368 2.09346 2.08715 2.09740 2.09862 1.84293 2.10974 2.33043 1.94707 1.93911 1.93444 1.88084 1.87949 1.88011 1.95395 2.14472 2.18445 1.85516 1.86365 1.95565 1.85998 1.96391 1.95823 2.08540 2.10213 2.09554 2.08628 2.08994 2.10697 1.93576 2.11514 2.23228 -1.42468 0.72171 2.76636 3.00658 0.89815 -1.16463 0.06471 -3.06624 -3.03315 0.11908 -3.11052 0.04327 -0.00450 -3.13390 3.10581 -0.02369 0.00126 -3.12824 3.06373 -0.09044 2.17888 -1.08539 0.00248 3.13165 -0.00551 3.13140 2.97557 0.80150 -1.22078 -0.15370 -2.32778 1.93313 -3.08134 -0.96062 1.06333 -0.97595 1.14477 -3.11447 1.11111 -3.05135 -1.02741 3.07585 -0.04913 0.05242 -3.07255 -3.05689 0.09830 -0.03653 3.11865 -1.04064 1.05851 -3.13491 3.13899 -1.04504 1.04472 1.08051 -3.10353 -1.01376 -0.02994 3.11738 3.09515 -0.04071 -3.06155 -0.97216 1.12529 0.09643 2.18582 -1.99991 -0.00185 -3.12743 3.12600 0.00042 3.13293 -0.00976 -0.01440 3.12611 0.00624 -3.13027 3.13340 -0.00311 -3.11706 0.02563 0.00858 -3.13192 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 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 0.00001 0.00001 -0.00002 -0.00001 0.00001 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 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-0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00003 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00044 -0.00047 -0.00045 0.00029 0.00033 0.00032 0.00004 0.00010 -0.00014 -0.00008 -0.00008 -0.00014 0.00007 0.00001 0.00021 0.00013 0.00005 -0.00003 0.00016 0.00009 -0.00042 -0.00045 -0.00015 -0.00007 0.00020 0.00008 0.00025 0.00026 0.00024 0.00031 0.00032 0.00030 -0.00006 -0.00007 -0.00008 -0.00011 -0.00012 -0.00013 -0.00008 -0.00009 -0.00010 -0.00005 0.00006 -0.00002 0.00009 0.00002 0.00003 -0.00001 0.00000 0.00007 0.00007 0.00008 0.00009 0.00009 0.00010 0.00009 0.00009 0.00009 0.00003 -0.00000 -0.00008 -0.00011 0.00018 0.00019 0.00019 0.00029 0.00030 0.00030 0.00002 -0.00000 0.00001 -0.00001 -0.00004 -0.00002 -0.00000 0.00001 -0.00017 -0.00004 -0.00009 0.00003 0.00001 -0.00000 0.00003 0.00002 3.31836 2.55595 2.57058 2.55417 2.63832 2.71348 2.66945 2.63456 2.62544 2.39190 2.62937 2.46125 2.62028 2.90063 2.07640 2.06982 2.86898 2.06978 2.07858 2.66169 2.64897 2.89300 2.06438 2.06810 2.63591 2.84853 2.61918 2.04505 2.62215 2.04204 2.57256 2.03164 2.06824 2.06782 2.06406 2.03685 2.63228 2.04540 2.03799 1.99562 2.18974 2.24346 1.84936 2.23933 1.84276 2.03442 1.98990 2.25881 1.99891 1.93995 1.87454 1.88812 1.88409 1.87359 1.89179 1.92134 1.90373 1.92626 1.93788 1.88290 2.08510 2.12805 2.06371 1.95013 1.89207 1.90085 1.92164 1.93107 1.86568 2.10600 2.09479 2.08228 2.11596 2.07368 2.09347 2.08715 2.09739 2.09863 1.84294 2.10973 2.33043 1.94707 1.93912 1.93445 1.88084 1.87949 1.88011 1.95395 2.14472 2.18444 1.85515 1.86366 1.95564 1.85997 1.96394 1.95820 2.08540 2.10213 2.09555 2.08627 2.08994 2.10698 1.93575 2.11513 2.23229 -1.42513 0.72124 2.76591 3.00688 0.89848 -1.16431 0.06476 -3.06614 -3.03329 0.11900 -3.11060 0.04312 -0.00443 -3.13389 3.10602 -0.02356 0.00131 -3.12827 3.06389 -0.09035 2.17847 -1.08584 0.00233 3.13158 -0.00531 3.13148 2.97582 0.80175 -1.22055 -0.15339 -2.32746 1.93343 -3.08140 -0.96069 1.06325 -0.97606 1.14465 -3.11460 1.11103 -3.05144 -1.02750 3.07580 -0.04907 0.05241 -3.07246 -3.05686 0.09833 -0.03654 3.11865 -1.04057 1.05858 -3.13483 3.13908 -1.04495 1.04482 1.08060 -3.10344 -1.01367 -0.02991 3.11737 3.09507 -0.04083 -3.06137 -0.97197 1.12548 0.09673 2.18612 -1.99961 -0.00184 -3.12743 3.12601 0.00042 3.13289 -0.00978 -0.01440 3.12612 0.00607 -3.13031 3.13331 -0.00308 -3.11704 0.02563 0.00861 -3.13191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001413 0.000383 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.819396e-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 1.756 1.3525 1.3603 1.3516 1.3961 1.4359 1.4126 1.3941 1.3893 1.2657 1.3914 1.3024 1.3866 1.535 1.0988 1.0953 1.5182 1.0953 1.0999 1.4085 1.4018 1.5309 1.0924 1.0944 1.3949 1.5074 1.386 1.0822 1.3876 1.0806 1.3613 1.0751 1.0945 1.0942 1.0923 1.0779 1.3929 1.0824 1.0785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 114.3386 125.4621 128.541 105.9606 128.3028 105.5822 116.5623 114.0131 129.4212 114.5318 111.1497 107.4032 108.1819 107.9488 107.3487 108.3931 110.0857 109.0748 110.3667 111.031 107.8816 119.4663 121.9305 118.2414 111.7336 108.4091 108.9103 110.102 110.6417 106.8956 120.6658 120.0212 119.3062 121.2357 118.8133 119.9464 119.585 120.1721 120.2421 105.5924 120.879 133.5237 111.5592 111.103 110.8352 107.764 107.687 107.7222 111.9529 122.8835 125.1596 106.293 106.7794 112.0503 106.5691 112.5235 112.1981 119.4847 120.4432 120.0657 119.5348 119.7449 120.7203 110.9107 121.1884 127.9003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -81.6283 41.3508 158.5007 172.2644 51.4601 -66.7283 3.7077 -175.6827 -173.7867 6.8229 -178.2195 2.479 -0.2576 -179.5591 177.9497 -1.3575 0.0721 -179.2351 175.5387 -5.1821 124.8409 -62.1884 0.142 179.4305 -0.3156 179.4159 170.4878 45.9224 -69.9458 -8.8064 -133.3718 110.76 -176.5479 -55.0395 60.9241 -55.9179 65.5905 -178.4459 63.6619 -174.8296 -58.866 176.2331 -2.8149 3.0036 -176.0444 -175.1466 5.6321 -2.0932 178.6855 -59.6242 60.6482 -179.617 179.851 -59.8766 59.8582 61.9086 -177.819 -58.0841 -1.7155 178.6125 177.3392 -2.3328 -175.4139 -55.7009 64.4745 5.5251 125.2381 -114.5864 -0.1061 -179.1883 179.1065 0.0243 179.5034 -0.5589 -0.8248 179.1128 0.3575 -179.3514 179.5308 -0.1781 -178.5942 1.4683 0.4916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0447913951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.137764 0.000000 6.105790 2.146102 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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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3634815 0.1572343 0.1428932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.170424 0.000000 6.149882 2.170738 0.000000 6.032763 2.170652 2.173897 0.000000 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4.665621 2.142349 3.383036 6.066086 4.271177 3.118657 4.168454 4.925962 3.685758 4.598852 0.000000 2.859930 2.331668 3.728659 3.623877 5.319426 6.750718 4.567113 8.927440 5.597123 6.090259 4.876664 3.414627 4.335356 2.151380 3.864772 1.080601 7.029327 4.372967 8.041349 2.703056 3.395383 2.145576 8.374030 6.729912 6.855366 4.382678 5.860496 3.505834 5.210342 4.946960 0.000000 8.130738 5.263748 3.926218 3.280489 5.185078 2.153599 2.558715 3.323723 2.775192 4.267774 5.591994 3.789728 6.728432 4.384379 4.804094 5.717679 1.075100 7.491021 3.243458 4.040400 6.035352 6.417136 2.241624 4.568190 4.698779 4.875113 6.124208 6.499701 7.500360 4.848215 6.373942 0.000000 6.445465 5.442786 4.675930 6.624340 4.123042 6.919589 5.932029 8.640669 5.849778 5.128522 2.792760 5.452876 2.184699 5.148766 5.885565 5.259125 7.892040 1.094466 7.511919 5.340972 6.000335 5.683319 8.844902 5.008567 5.977178 3.089601 2.640100 3.083233 2.545666 6.442126 5.399928 7.932681 0.000000 5.314381 3.733959 3.393370 5.142889 4.085235 6.431755 5.038080 8.358136 5.308583 5.037882 2.793763 4.399286 2.178837 3.738104 5.029393 3.775234 7.181098 1.094243 7.304333 3.811479 5.073396 4.478034 8.286196 5.138057 5.996953 2.562582 3.201407 2.516935 3.085408 5.808873 3.764267 6.998134 1.768049 0.000000 5.024000 5.148437 5.032736 6.601623 4.564221 7.614715 6.146793 9.574935 6.363950 5.794563 3.473964 5.291749 2.173978 4.781318 5.489458 4.422239 8.515359 1.092252 8.413390 5.254411 5.200363 4.645745 9.628536 5.987931 6.572223 3.753003 3.807115 2.511800 2.509872 6.197331 4.432415 8.381689 1.765574 1.765792 0.000000 9.501069 7.707801 5.690997 6.521187 4.021136 2.172116 4.090626 2.115405 2.861767 2.661970 4.758696 5.222303 6.203365 6.304144 5.688770 7.523436 3.256068 7.233823 1.077855 6.446053 7.013026 7.820069 3.191236 2.260736 2.497977 4.754439 4.646242 6.499967 6.466527 5.204277 8.380327 4.230832 7.242088 7.280738 8.228101 0.000000 2.867351 6.009355 6.065396 5.989219 4.372884 6.497710 4.586159 8.584873 5.218594 5.208402 5.023692 3.409805 4.533561 3.870262 2.147746 3.395028 7.183892 5.682387 7.518111 5.376433 1.082380 2.150008 8.403050 6.236027 5.283073 5.281387 6.031727 3.557571 4.663361 2.474657 4.285920 6.879612 6.627047 5.874793 5.733453 7.558441 0.000000 10.813682 7.790564 6.191230 5.876234 6.953313 3.250513 4.981067 2.152787 4.586899 5.692911 7.440154 6.342308 8.807095 7.064674 7.212366 8.427558 2.195461 9.578730 3.163327 6.627792 8.541393 9.076365 1.078458 5.611532 5.848716 6.846958 7.647890 8.792767 9.452748 6.984199 9.089622 2.765121 9.792172 9.166034 10.572713 4.171601 9.282228 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3705253 0.1537053 0.1424094 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= 618 618 618 618 618 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 2219.4892832382 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 -0.0478244509 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2181.0910109722 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 -0.0452331653 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2185.1768625873 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 -0.0441755825 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2208.4985967399 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 -0.0470397294 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2191.1638228282 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 -0.0451468931 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2187.6166495926 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 -0.0445823881 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2192.4360114557 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 -0.0451320602 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2196.6922426169 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 -0.0457510097 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2195.6323160296 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 -0.0456138485 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2195.9663392098 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 -0.0456529491 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2196.1164765098 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 -0.0456685876 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2196.1204298621 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 -0.0456634579 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2196.1265946999 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 -0.0456624718 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2196.1380746974 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 -0.0456631467 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= 1.19D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.61D-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= 618 618 618 618 618 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.65179482652 -1579.82422336963 -0.172428543106 -1580.12410070197 -0.299877332339 -1580.16531288329 -0.041212181326 -1580.18680076553 -0.021487882233 -1580.18746790942 -0.000667143890 -1580.18757583035 -0.000107920933 -1580.18759195191 -0.000016121560 -1580.18759279346 -0.000000841549 -1580.18759307793 -0.000000284473 -1580.18759308861 -0.000000010680 -1580.18759309027 -0.000000001660 -1580.18759309055 -0.000000000278 -1580.18759309025 0.000000000304 -1580.18759309043 -0.000000000188 -1580.18759309039 0.000000000040 -1580.18759309 16 1.575556900600e+03 -8.124329600075e+03 2.764681311260e+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. 5.23193880e-01 1.14628232e+00 -2.34802060e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012635386 0.006640486 0.000773956 -0.011118719 0.000088168 -0.010636947 0.013771030 0.004946210 -0.007334501 0.001960624 -0.015490467 0.003749098 -0.005181119 0.006549959 0.006565929 -0.002964494 0.003122946 -0.000221013 -0.004580383 -0.006381023 -0.001087139 0.014622738 -0.005068349 0.001467570 0.002244613 0.003892158 0.001818924 0.009529458 -0.003164742 0.002248682 -0.000887381 0.002127590 -0.010006940 0.000453732 0.000565079 0.000161374 -0.002237405 0.001080986 0.001790819 -0.001733795 0.000989616 0.000077954 0.001454849 0.000402057 0.005380501 -0.003763876 -0.000552649 -0.004464433 -0.007561369 -0.008827202 -0.002280273 -0.001429036 0.001026276 -0.003250182 0.006661722 0.015074556 0.002535404 -0.003915058 0.007799178 0.008508108 0.000320519 0.002406480 0.005100901 0.005649819 -0.002705786 -0.000554535 0.000277342 -0.012484368 -0.001748668 -0.000518152 0.000755375 -0.000518236 -0.000509266 -0.000050925 0.000354607 -0.000503021 -0.002515260 0.001027176 0.001229089 0.000541287 0.000606181 -0.000035127 -0.001457651 0.001224908 0.001098408 0.000526485 0.001316512 0.001518337 0.000209537 -0.000319941 0.000525154 -0.000864426 -0.001156564 -0.000332880 0.000640132 0.000200046 0.001964821 0.000838190 -0.000882035 -0.000521162 -0.001980149 -0.001036323 -0.001767472 0.001465228 0.000048263 -0.000532679 -0.000134413 0.000021601 -0.000671633 0.000719372 0.000649459 0.000117159 -0.000729943 -0.000130244 0.015490467 0.004747961 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.19124204424 -1580.19124341709 -0.000001372850 -1580.19124341063 0.000000006462 -1580.19124343508 -0.000000024444 -1580.19124343642 -0.000000001344 -1580.19124343686 -0.000000000441 -1580.19124343689 -0.000000000028 -1580.19124343702 -0.000000000136 -1580.19124343690 0.000000000126 -1580.19124344 9 1.574908525580e+03 -8.108235411049e+03 2.757043230482e+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) PT137927S Fri Dec 10 23:04:37 2021 4.73687442e-01 1.11841839e+00 -2.10844551e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.1912434 5.258E-9 3.938E-6 -8.5962483,3.4186322,5.1776161,7.9344799,-0.9665528,-0.8072598 C01 [X(C15H15Cl1F3N3O1)] 0.0397982 1.1569895 0.4236583 -0.000005127 0.000002987 -0.000000357 0.000001677 0.000001691 0.000001651 -0.000009216 -0.000002830 0.000005107 -0.000000879 -0.000004325 0.000003457 -0.000009097 -0.000005461 -0.000001806 0.000002010 0.000001007 0.000000762 -0.000001345 0.000005892 0.000003138 0.000002916 0.000003498 -0.000011286 0.000004441 -0.000002561 0.000001312 0.000002025 -0.000002799 0.000008001 0.000002814 0.000010878 -0.000002142 -0.000003441 0.000002415 -0.000000244 0.000003269 -0.000000197 -0.000000747 0.000007700 -0.000002153 -0.000001107 0.000001248 0.000000058 0.000000496 -0.000006645 0.000001167 0.000004799 -0.000004977 0.000001596 -0.000005351 0.000001502 0.000001549 0.000001632 -0.000004552 -0.000000580 0.000008146 0.000009877 0.000006507 -0.000015124 0.000000803 0.000001733 0.000002269 0.000001731 -0.000003726 -0.000006432 0.000002643 -0.000007686 0.000009871 0.000001747 -0.000002549 -0.000001873 0.000000859 0.000004498 -0.000002258 -0.000001941 -0.000002993 0.000000930 -0.000000409 -0.000003884 -0.000001875 -0.000001737 -0.000001623 -0.000001102 0.000000323 -0.000001660 0.000002323 0.000000508 -0.000000166 0.000000198 0.000000239 0.000000708 -0.000001723 0.000000303 -0.000000260 0.000000693 0.000000846 0.000000452 -0.000000983 -0.000000492 -0.000001210 -0.000001643 -0.000000782 -0.000000432 -0.000001775 0.000001038 0.000000244 0.000001621 0.000000034 0.000000387 -0.000000413 0.000000087 -0.000000173 0.000001835 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-DEPAZ12 PAULAPLA Optimization triflumizole_E CONF29 gas 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 CONF29 gas 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/gas/CONF29/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 1.756 1.3525 1.3603 1.3516 1.3961 1.4359 1.4126 1.3941 1.3893 1.2657 1.3914 1.3024 1.3866 1.535 1.0988 1.0953 1.5182 1.0953 1.0999 1.4085 1.4018 1.5309 1.0924 1.0944 1.3949 1.5074 1.386 1.0822 1.3876 1.0806 1.3613 1.0751 1.0945 1.0942 1.0923 1.0779 1.3929 1.0824 1.0785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 114.3386 125.4621 128.541 105.9606 128.3028 105.5822 116.5623 114.0131 129.4212 114.5318 111.1497 107.4032 108.1819 107.9488 107.3487 108.3931 110.0857 109.0748 110.3667 111.031 107.8816 119.4663 121.9305 118.2414 111.7336 108.4091 108.9103 110.102 110.6417 106.8956 120.6658 120.0212 119.3062 121.2357 118.8133 119.9464 119.585 120.1721 120.2421 105.5924 120.879 133.5237 111.5592 111.103 110.8352 107.764 107.687 107.7222 111.9529 122.8835 125.1596 106.293 106.7794 112.0503 106.5691 112.5235 112.1981 119.4847 120.4432 120.0657 119.5348 119.7449 120.7203 110.9107 121.1884 127.9003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -81.6283 41.3508 158.5007 172.2644 51.4601 -66.7283 3.7077 -175.6827 -173.7867 6.8229 -178.2195 2.479 -0.2576 -179.5591 177.9497 -1.3575 0.0721 -179.2351 175.5387 -5.1821 124.8409 -62.1884 0.142 179.4305 -0.3156 179.4159 170.4878 45.9224 -69.9458 -8.8064 -133.3718 110.76 -176.5479 -55.0395 60.9241 -55.9179 65.5905 -178.4459 63.6619 -174.8296 -58.866 176.2331 -2.8149 3.0036 -176.0444 -175.1466 5.6321 -2.0932 178.6855 -59.6242 60.6482 -179.617 179.851 -59.8766 59.8582 61.9086 -177.819 -58.0841 -1.7155 178.6125 177.3392 -2.3328 -175.4139 -55.7009 64.4745 5.5251 125.2381 -114.5864 -0.1061 -179.1883 179.1065 0.0243 179.5034 -0.5589 -0.8248 179.1128 0.3575 -179.3514 179.5308 -0.1781 -178.5942 1.4683 0.4916 -179.4459 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00210 0.00243 0.00282 0.00363 0.00400 0.00645 0.00756 0.01188 0.01229 0.01597 0.01735 0.01760 0.01981 0.01994 0.02254 0.02455 0.02565 0.02597 0.02766 0.02869 0.03368 0.03621 0.03915 0.04093 0.04560 0.04597 0.04911 0.05091 0.05814 0.05956 0.06365 0.06530 0.06911 0.09806 0.10081 0.10502 0.10552 0.10662 0.11334 0.11519 0.11803 0.11892 0.12192 0.12236 0.12415 0.12697 0.13781 0.14256 0.14804 0.16008 0.16169 0.16317 0.18255 0.18331 0.19073 0.19269 0.19668 0.20466 0.21959 0.22710 0.23111 0.23177 0.23488 0.23868 0.24085 0.24379 0.25388 0.26356 0.28349 0.28866 0.30120 0.30655 0.31363 0.31739 0.32172 0.32423 0.32782 0.32802 0.33065 0.33237 0.33488 0.34049 0.34226 0.35200 0.35752 0.35964 0.36095 0.36159 0.36498 0.36942 0.37470 0.38126 0.39003 0.39627 0.39933 0.41384 0.42547 0.43398 0.44895 0.45855 0.46625 0.47047 0.48445 0.50842 0.51467 0.58386 0.72243 1.14299 Angle between quadratic step and forces= 75.81 degrees. 1 2 0.00060194 0.00000024 0.00000010 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 3.31832 2.55595 2.57057 2.55416 2.63829 2.71347 2.66944 2.63456 2.62545 2.39191 2.62937 2.46125 2.62028 2.90064 2.07640 2.06983 2.86898 2.06978 2.07859 2.66169 2.64897 2.89299 2.06438 2.06810 2.63590 2.84854 2.61918 2.04505 2.62216 2.04204 2.57256 2.03164 2.06824 2.06782 2.06406 2.03685 2.63229 2.04540 2.03799 1.99559 2.18973 2.24346 1.84936 2.23931 1.84276 2.03440 1.98990 2.25883 1.99896 1.93993 1.87454 1.88813 1.88406 1.87359 1.89182 1.92136 1.90371 1.92626 1.93786 1.88289 2.08508 2.12809 2.06370 1.95012 1.89210 1.90084 1.92164 1.93106 1.86568 2.10601 2.09477 2.08229 2.11596 2.07368 2.09346 2.08715 2.09740 2.09862 1.84293 2.10974 2.33043 1.94707 1.93911 1.93444 1.88084 1.87949 1.88011 1.95395 2.14472 2.18445 1.85516 1.86365 1.95565 1.85998 1.96391 1.95823 2.08540 2.10213 2.09554 2.08628 2.08994 2.10697 1.93576 2.11514 2.23228 -1.42468 0.72171 2.76636 3.00658 0.89815 -1.16463 0.06471 -3.06624 -3.03315 0.11908 -3.11052 0.04327 -0.00450 -3.13390 3.10581 -0.02369 0.00126 -3.12824 3.06373 -0.09044 2.17888 -1.08539 0.00248 3.13165 -0.00551 3.13140 2.97557 0.80150 -1.22078 -0.15370 -2.32778 1.93313 -3.08134 -0.96062 1.06333 -0.97595 1.14477 -3.11447 1.11111 -3.05135 -1.02741 3.07585 -0.04913 0.05242 -3.07255 -3.05689 0.09830 -0.03653 3.11865 -1.04064 1.05851 -3.13491 3.13899 -1.04504 1.04472 1.08051 -3.10353 -1.01376 -0.02994 3.11738 3.09515 -0.04071 -3.06155 -0.97216 1.12529 0.09643 2.18582 -1.99991 -0.00185 -3.12743 3.12600 0.00042 3.13293 -0.00976 -0.01440 3.12611 0.00624 -3.13027 3.13340 -0.00311 -3.11706 0.02563 0.00858 -3.13192 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 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 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00005 0.00003 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00003 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00006 0.00002 -0.00001 0.00000 0.00005 0.00000 0.00003 0.00001 -0.00004 -0.00004 0.00003 -0.00000 -0.00003 0.00005 -0.00001 -0.00004 -0.00002 0.00002 0.00001 0.00003 -0.00000 0.00003 -0.00005 0.00001 0.00002 -0.00000 -0.00003 -0.00001 0.00002 -0.00000 -0.00001 0.00003 -0.00002 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00065 -0.00070 -0.00069 0.00029 0.00031 0.00031 -0.00001 0.00004 -0.00022 -0.00017 -0.00014 -0.00018 0.00003 -0.00001 0.00021 0.00015 0.00003 -0.00003 0.00012 0.00006 -0.00052 -0.00058 -0.00008 -0.00002 0.00010 0.00005 0.00043 0.00044 0.00044 0.00049 0.00050 0.00050 -0.00042 -0.00042 -0.00044 -0.00046 -0.00046 -0.00048 -0.00044 -0.00044 -0.00046 -0.00014 -0.00001 -0.00008 0.00004 0.00009 0.00009 0.00004 0.00004 -0.00014 -0.00013 -0.00015 -0.00014 -0.00013 -0.00015 -0.00014 -0.00013 -0.00015 0.00006 0.00001 -0.00006 -0.00011 0.00032 0.00035 0.00034 0.00044 0.00047 0.00047 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00000 0.00003 0.00005 -0.00008 -0.00003 -0.00004 0.00001 -0.00002 -0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00005 0.00003 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00003 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00006 0.00002 -0.00001 0.00000 0.00005 0.00000 0.00003 0.00001 -0.00004 -0.00004 0.00003 -0.00000 -0.00003 0.00005 -0.00001 -0.00004 -0.00002 0.00002 0.00001 0.00003 -0.00000 0.00003 -0.00005 0.00001 0.00002 -0.00000 -0.00003 -0.00001 0.00002 -0.00000 -0.00001 0.00003 -0.00002 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00065 -0.00070 -0.00069 0.00029 0.00031 0.00031 -0.00001 0.00004 -0.00022 -0.00017 -0.00014 -0.00018 0.00003 -0.00001 0.00021 0.00015 0.00003 -0.00003 0.00012 0.00006 -0.00052 -0.00058 -0.00008 -0.00002 0.00010 0.00005 0.00043 0.00044 0.00044 0.00049 0.00050 0.00050 -0.00042 -0.00042 -0.00044 -0.00046 -0.00046 -0.00048 -0.00044 -0.00044 -0.00046 -0.00014 -0.00001 -0.00008 0.00004 0.00009 0.00009 0.00004 0.00004 -0.00014 -0.00013 -0.00015 -0.00014 -0.00013 -0.00015 -0.00014 -0.00013 -0.00015 0.00006 0.00001 -0.00006 -0.00011 0.00032 0.00035 0.00034 0.00044 0.00047 0.00047 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00000 0.00003 0.00005 -0.00008 -0.00003 -0.00004 0.00001 -0.00002 -0.00004 -0.00001 -0.00002 3.31835 2.55594 2.57052 2.55420 2.63830 2.71347 2.66944 2.63456 2.62545 2.39190 2.62937 2.46125 2.62029 2.90062 2.07641 2.06982 2.86897 2.06979 2.07858 2.66168 2.64898 2.89299 2.06438 2.06810 2.63592 2.84855 2.61918 2.04505 2.62215 2.04204 2.57257 2.03164 2.06824 2.06783 2.06406 2.03685 2.63230 2.04540 2.03799 1.99565 2.18974 2.24345 1.84936 2.23935 1.84276 2.03443 1.98991 2.25879 1.99891 1.93996 1.87454 1.88810 1.88412 1.87358 1.89178 1.92134 1.90374 1.92627 1.93788 1.88289 2.08511 2.12804 2.06372 1.95014 1.89209 1.90082 1.92163 1.93109 1.86568 2.10600 2.09479 2.08227 2.11596 2.07367 2.09348 2.08716 2.09739 2.09862 1.84293 2.10974 2.33042 1.94708 1.93912 1.93445 1.88084 1.87949 1.88008 1.95395 2.14473 2.18444 1.85517 1.86366 1.95564 1.85998 1.96395 1.95818 2.08540 2.10213 2.09555 2.08628 2.08994 2.10697 1.93575 2.11514 2.23229 -1.42533 0.72101 2.76567 3.00687 0.89846 -1.16432 0.06470 -3.06620 -3.03337 0.11891 -3.11066 0.04309 -0.00447 -3.13391 3.10602 -0.02354 0.00129 -3.12827 3.06385 -0.09038 2.17836 -1.08597 0.00240 3.13163 -0.00541 3.13145 2.97600 0.80194 -1.22034 -0.15321 -2.32728 1.93363 -3.08176 -0.96104 1.06288 -0.97641 1.14431 -3.11495 1.11068 -3.05179 -1.02787 3.07571 -0.04914 0.05234 -3.07251 -3.05679 0.09838 -0.03649 3.11869 -1.04078 1.05838 -3.13506 3.13885 -1.04517 1.04457 1.08037 -3.10366 -1.01391 -0.02988 3.11739 3.09509 -0.04083 -3.06123 -0.97182 1.12564 0.09687 2.18629 -1.99944 -0.00184 -3.12742 3.12602 0.00043 3.13291 -0.00976 -0.01436 3.12616 0.00616 -3.13030 3.13337 -0.00309 -3.11708 0.02559 0.00857 -3.13195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.002425 0.000602 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.331911e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2196.1380746974 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 -0.0456631467 0.000000 5.170424 0.000000 6.149882 2.170738 0.000000 6.032763 2.170652 2.173897 0.000000 5.941539 5.533124 4.090868 5.326115 0.000000 8.161821 5.944064 4.107992 4.475881 3.707303 0.000000 5.943392 4.187156 2.870452 2.956835 2.937981 2.279615 0.000000 10.383526 7.888342 5.968153 6.283726 5.587115 2.231489 4.487598 0.000000 6.842315 5.130583 3.419026 3.995944 2.466733 1.412606 1.265745 3.597983 0.000000 6.978354 5.905802 4.150458 5.221152 1.396124 2.473113 2.534895 4.210589 1.534955 0.000000 5.907787 4.862295 3.436955 5.120849 1.435906 4.333982 3.446589 6.196047 3.165645 2.379785 0.000000 4.554300 3.674828 2.968043 3.025123 2.854276 3.627152 1.391400 5.850222 2.391923 3.106005 3.241102 0.000000 4.938917 4.901091 4.103892 5.654382 2.396347 5.687212 4.371087 7.653050 4.395503 3.677916 1.518199 3.680977 0.000000 4.020750 2.373271 2.386106 2.374560 3.729726 4.610629 2.418258 6.800350 3.480257 4.180067 3.589131 1.408505 3.705051 0.000000 4.017316 4.783976 4.307322 4.299126 2.945051 4.404640 2.442149 6.551632 3.132093 3.438225 3.688030 1.401775 3.819794 2.411927 0.000000 2.722336 2.700790 3.488931 3.406819 4.448028 5.934803 3.697586 8.147046 4.720599 5.195836 4.231596 2.435894 3.820564 1.394856 2.784178 0.000000 8.667852 5.962210 4.329886 4.146196 4.939634 1.394148 2.788412 2.263475 2.494842 3.811925 5.442496 4.159478 6.726731 4.943817 5.074338 6.305746 0.000000 5.363776 4.697761 4.192571 5.942543 3.766882 6.648788 5.343061 8.552854 5.458244 4.891574 2.523861 4.666758 1.530906 4.263223 5.043184 4.226165 7.564562 0.000000 9.353673 7.207261 5.240021 5.806345 4.310072 1.389330 3.605355 1.302439 2.524154 2.923683 4.985172 4.889430 6.433188 5.916241 5.517442 7.215007 2.222411 7.408686 0.000000 5.221644 1.352548 1.360286 1.351606 4.519333 4.627488 2.849339 6.628976 3.814803 4.715144 4.083581 2.525987 4.434811 1.507383 3.798740 2.505227 4.693568 4.618435 5.922013 0.000000 2.729628 4.958072 5.006301 4.939773 3.822178 5.770296 3.707664 7.933564 4.466685 4.622121 4.327858 2.429195 3.950022 2.787901 1.386009 2.416707 6.399649 5.030523 6.886707 4.294259 0.000000 1.755982 4.088240 4.664714 4.573723 4.475921 6.411471 4.187437 8.634008 5.108063 5.368617 4.552435 2.798546 3.931200 2.404617 2.400376 1.387590 6.920032 4.619808 7.622811 3.780544 1.392946 0.000000 10.005297 7.203163 5.481479 5.388772 5.894899 2.194806 4.092899 1.386594 3.565587 4.618936 6.423732 5.477796 7.804450 6.289936 6.318501 7.657761 1.361339 8.633457 2.142247 5.973909 7.672117 8.254181 0.000000 7.833148 6.263985 4.300142 5.650678 2.064817 2.626076 3.261695 3.953291 2.148478 1.098784 2.536541 3.969219 3.997720 4.864282 4.471915 5.931560 3.964047 4.997851 2.702055 5.134870 5.617638 6.243998 4.553281 0.000000 7.412212 6.854737 5.178710 6.033320 2.015835 2.796094 3.150630 4.212093 2.142892 1.095304 3.272617 3.709539 4.405503 4.948584 3.702742 5.887488 4.137840 5.743099 2.947991 5.628722 4.887155 5.851540 4.783142 1.767697 0.000000 5.919811 3.952081 2.358124 4.163759 2.083672 3.931221 2.924733 5.856952 2.843740 2.597218 1.095281 2.847887 2.159169 2.966321 3.689298 3.822624 4.845039 2.742735 4.757888 3.142712 4.416690 4.456405 5.891506 2.707748 3.647987 0.000000 6.923301 5.642513 4.042412 5.915305 2.074610 4.651136 4.248491 6.223499 3.712238 2.697094 1.099941 4.261071 2.171033 4.613666 4.723260 5.286284 5.824017 2.816089 5.031652 4.915107 5.394259 5.632247 6.632126 2.410044 3.522420 1.774640 0.000000 3.898162 4.470274 4.019060 5.198448 2.584076 5.700335 4.026494 7.807755 4.321714 3.865947 2.132094 3.049856 1.092421 3.003919 3.021155 2.896487 6.633915 2.164863 6.612063 4.007900 2.933983 2.850285 7.815563 4.433907 4.529382 2.507241 3.057172 0.000000 5.308783 5.973423 5.157109 6.668446 2.639588 6.251535 5.098129 8.119805 4.973324 3.986214 2.139993 4.425831 1.094393 4.634799 4.276939 4.652941 7.403553 2.173157 6.849842 5.483818 4.315672 4.487954 8.414209 4.294734 4.501528 3.054903 2.483722 1.756701 0.000000 4.871655 5.754644 5.018953 5.032421 2.918145 4.172089 2.671425 6.160560 3.020313 3.174855 4.010422 2.144379 4.330172 3.390952 1.082192 3.866364 4.945545 5.703832 5.117418 4.665621 2.142349 3.383036 6.066086 4.271177 3.118657 4.168454 4.925962 3.685758 4.598852 0.000000 2.859930 2.331668 3.728659 3.623877 5.319426 6.750718 4.567113 8.927440 5.597123 6.090259 4.876664 3.414627 4.335356 2.151380 3.864772 1.080601 7.029327 4.372967 8.041349 2.703056 3.395383 2.145576 8.374030 6.729912 6.855366 4.382678 5.860496 3.505834 5.210342 4.946960 0.000000 8.130738 5.263748 3.926218 3.280489 5.185078 2.153599 2.558715 3.323723 2.775192 4.267774 5.591994 3.789728 6.728432 4.384379 4.804094 5.717679 1.075100 7.491021 3.243458 4.040400 6.035352 6.417136 2.241624 4.568190 4.698779 4.875113 6.124208 6.499701 7.500360 4.848215 6.373942 0.000000 6.445465 5.442786 4.675930 6.624340 4.123042 6.919589 5.932029 8.640669 5.849778 5.128522 2.792760 5.452876 2.184699 5.148766 5.885565 5.259125 7.892040 1.094466 7.511919 5.340972 6.000335 5.683319 8.844902 5.008567 5.977178 3.089601 2.640100 3.083233 2.545666 6.442126 5.399928 7.932681 0.000000 5.314381 3.733959 3.393370 5.142889 4.085235 6.431755 5.038080 8.358136 5.308583 5.037882 2.793763 4.399286 2.178837 3.738104 5.029393 3.775234 7.181098 1.094243 7.304333 3.811479 5.073396 4.478034 8.286196 5.138057 5.996953 2.562582 3.201407 2.516935 3.085408 5.808873 3.764267 6.998134 1.768049 0.000000 5.024000 5.148437 5.032736 6.601623 4.564221 7.614715 6.146793 9.574935 6.363950 5.794563 3.473964 5.291749 2.173978 4.781318 5.489458 4.422239 8.515359 1.092252 8.413390 5.254411 5.200363 4.645745 9.628536 5.987931 6.572223 3.753003 3.807115 2.511800 2.509872 6.197331 4.432415 8.381689 1.765574 1.765792 0.000000 9.501069 7.707801 5.690997 6.521187 4.021136 2.172116 4.090626 2.115405 2.861767 2.661970 4.758696 5.222303 6.203365 6.304144 5.688770 7.523436 3.256068 7.233823 1.077855 6.446053 7.013026 7.820069 3.191236 2.260736 2.497977 4.754439 4.646242 6.499967 6.466527 5.204277 8.380327 4.230832 7.242088 7.280738 8.228101 0.000000 2.867351 6.009355 6.065396 5.989219 4.372884 6.497710 4.586159 8.584873 5.218594 5.208402 5.023692 3.409805 4.533561 3.870262 2.147746 3.395028 7.183892 5.682387 7.518111 5.376433 1.082380 2.150008 8.403050 6.236027 5.283073 5.281387 6.031727 3.557571 4.663361 2.474657 4.285920 6.879612 6.627047 5.874793 5.733453 7.558441 0.000000 10.813682 7.790564 6.191230 5.876234 6.953313 3.250513 4.981067 2.152787 4.586899 5.692911 7.440154 6.342308 8.807095 7.064674 7.212366 8.427558 2.195461 9.578730 3.163327 6.627792 8.541393 9.076365 1.078458 5.611532 5.848716 6.846958 7.647890 8.792767 9.452748 6.984199 9.089622 2.765121 9.792172 9.166034 10.572713 4.171601 9.282228 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3705253 0.1537053 0.1424094 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= 1.19D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.61D-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= 618 618 618 618 618 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19124343700 -1580.19124343693 0.000000000076 -1580.19124344 2 1.574908525557e+03 -8.108235412156e+03 2.757043231611e+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 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. 11752 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.45% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 3.52D+02 9.78D+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= 6.70D+01 1.46D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 7.10D-01 6.74D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 5.63D-03 6.74D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 1.72D-05 3.67D-04. 108 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 3.15D-08 1.25D-05. 48 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 4.42D-11 4.85D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 6.31D-14 2.88D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 8.54D-17 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 730 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.751 -3.235 181.361 -7.336 -6.317 166.629 438.564 -16.155 287.309 -13.602 -27.201 260.644 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT91458S Sat Dec 11 00:09:34 2021 4.73688151e-01 1.11841819e+00 -2.10844272e-01 3.19751465e+02 -3.23485868e+00 1.81361044e+02 -7.33599230e+00 -6.31676902e+00 1.66628929e+02 -2.9693 -0.4451 -0.0011 -0.0010 0.0004 2.7417 28.1010 32.8182 39.3462 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 28.0988 32.8162 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-0.000000982 -0.000000491 -0.000001208 -0.000001642 -0.000000780 -0.000000433 -0.000001775 0.000001041 0.000000245 0.000001621 0.000000036 0.000000386 -0.000000413 0.000000090 -0.000000178 0.000001834 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 11-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 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/gas/CONF29/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triflumizole_E CONF29 gas 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 2196.1380746974 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 -0.0456631467 0.000000 5.170424 0.000000 6.149882 2.170738 0.000000 6.032763 2.170652 2.173897 0.000000 5.941539 5.533124 4.090868 5.326115 0.000000 8.161821 5.944064 4.107992 4.475881 3.707303 0.000000 5.943392 4.187156 2.870452 2.956835 2.937981 2.279615 0.000000 10.383526 7.888342 5.968153 6.283726 5.587115 2.231489 4.487598 0.000000 6.842315 5.130583 3.419026 3.995944 2.466733 1.412606 1.265745 3.597983 0.000000 6.978354 5.905802 4.150458 5.221152 1.396124 2.473113 2.534895 4.210589 1.534955 0.000000 5.907787 4.862295 3.436955 5.120849 1.435906 4.333982 3.446589 6.196047 3.165645 2.379785 0.000000 4.554300 3.674828 2.968043 3.025123 2.854276 3.627152 1.391400 5.850222 2.391923 3.106005 3.241102 0.000000 4.938917 4.901091 4.103892 5.654382 2.396347 5.687212 4.371087 7.653050 4.395503 3.677916 1.518199 3.680977 0.000000 4.020750 2.373271 2.386106 2.374560 3.729726 4.610629 2.418258 6.800350 3.480257 4.180067 3.589131 1.408505 3.705051 0.000000 4.017316 4.783976 4.307322 4.299126 2.945051 4.404640 2.442149 6.551632 3.132093 3.438225 3.688030 1.401775 3.819794 2.411927 0.000000 2.722336 2.700790 3.488931 3.406819 4.448028 5.934803 3.697586 8.147046 4.720599 5.195836 4.231596 2.435894 3.820564 1.394856 2.784178 0.000000 8.667852 5.962210 4.329886 4.146196 4.939634 1.394148 2.788412 2.263475 2.494842 3.811925 5.442496 4.159478 6.726731 4.943817 5.074338 6.305746 0.000000 5.363776 4.697761 4.192571 5.942543 3.766882 6.648788 5.343061 8.552854 5.458244 4.891574 2.523861 4.666758 1.530906 4.263223 5.043184 4.226165 7.564562 0.000000 9.353673 7.207261 5.240021 5.806345 4.310072 1.389330 3.605355 1.302439 2.524154 2.923683 4.985172 4.889430 6.433188 5.916241 5.517442 7.215007 2.222411 7.408686 0.000000 5.221644 1.352548 1.360286 1.351606 4.519333 4.627488 2.849339 6.628976 3.814803 4.715144 4.083581 2.525987 4.434811 1.507383 3.798740 2.505227 4.693568 4.618435 5.922013 0.000000 2.729628 4.958072 5.006301 4.939773 3.822178 5.770296 3.707664 7.933564 4.466685 4.622121 4.327858 2.429195 3.950022 2.787901 1.386009 2.416707 6.399649 5.030523 6.886707 4.294259 0.000000 1.755982 4.088240 4.664714 4.573723 4.475921 6.411471 4.187437 8.634008 5.108063 5.368617 4.552435 2.798546 3.931200 2.404617 2.400376 1.387590 6.920032 4.619808 7.622811 3.780544 1.392946 0.000000 10.005297 7.203163 5.481479 5.388772 5.894899 2.194806 4.092899 1.386594 3.565587 4.618936 6.423732 5.477796 7.804450 6.289936 6.318501 7.657761 1.361339 8.633457 2.142247 5.973909 7.672117 8.254181 0.000000 7.833148 6.263985 4.300142 5.650678 2.064817 2.626076 3.261695 3.953291 2.148478 1.098784 2.536541 3.969219 3.997720 4.864282 4.471915 5.931560 3.964047 4.997851 2.702055 5.134870 5.617638 6.243998 4.553281 0.000000 7.412212 6.854737 5.178710 6.033320 2.015835 2.796094 3.150630 4.212093 2.142892 1.095304 3.272617 3.709539 4.405503 4.948584 3.702742 5.887488 4.137840 5.743099 2.947991 5.628722 4.887155 5.851540 4.783142 1.767697 0.000000 5.919811 3.952081 2.358124 4.163759 2.083672 3.931221 2.924733 5.856952 2.843740 2.597218 1.095281 2.847887 2.159169 2.966321 3.689298 3.822624 4.845039 2.742735 4.757888 3.142712 4.416690 4.456405 5.891506 2.707748 3.647987 0.000000 6.923301 5.642513 4.042412 5.915305 2.074610 4.651136 4.248491 6.223499 3.712238 2.697094 1.099941 4.261071 2.171033 4.613666 4.723260 5.286284 5.824017 2.816089 5.031652 4.915107 5.394259 5.632247 6.632126 2.410044 3.522420 1.774640 0.000000 3.898162 4.470274 4.019060 5.198448 2.584076 5.700335 4.026494 7.807755 4.321714 3.865947 2.132094 3.049856 1.092421 3.003919 3.021155 2.896487 6.633915 2.164863 6.612063 4.007900 2.933983 2.850285 7.815563 4.433907 4.529382 2.507241 3.057172 0.000000 5.308783 5.973423 5.157109 6.668446 2.639588 6.251535 5.098129 8.119805 4.973324 3.986214 2.139993 4.425831 1.094393 4.634799 4.276939 4.652941 7.403553 2.173157 6.849842 5.483818 4.315672 4.487954 8.414209 4.294734 4.501528 3.054903 2.483722 1.756701 0.000000 4.871655 5.754644 5.018953 5.032421 2.918145 4.172089 2.671425 6.160560 3.020313 3.174855 4.010422 2.144379 4.330172 3.390952 1.082192 3.866364 4.945545 5.703832 5.117418 4.665621 2.142349 3.383036 6.066086 4.271177 3.118657 4.168454 4.925962 3.685758 4.598852 0.000000 2.859930 2.331668 3.728659 3.623877 5.319426 6.750718 4.567113 8.927440 5.597123 6.090259 4.876664 3.414627 4.335356 2.151380 3.864772 1.080601 7.029327 4.372967 8.041349 2.703056 3.395383 2.145576 8.374030 6.729912 6.855366 4.382678 5.860496 3.505834 5.210342 4.946960 0.000000 8.130738 5.263748 3.926218 3.280489 5.185078 2.153599 2.558715 3.323723 2.775192 4.267774 5.591994 3.789728 6.728432 4.384379 4.804094 5.717679 1.075100 7.491021 3.243458 4.040400 6.035352 6.417136 2.241624 4.568190 4.698779 4.875113 6.124208 6.499701 7.500360 4.848215 6.373942 0.000000 6.445465 5.442786 4.675930 6.624340 4.123042 6.919589 5.932029 8.640669 5.849778 5.128522 2.792760 5.452876 2.184699 5.148766 5.885565 5.259125 7.892040 1.094466 7.511919 5.340972 6.000335 5.683319 8.844902 5.008567 5.977178 3.089601 2.640100 3.083233 2.545666 6.442126 5.399928 7.932681 0.000000 5.314381 3.733959 3.393370 5.142889 4.085235 6.431755 5.038080 8.358136 5.308583 5.037882 2.793763 4.399286 2.178837 3.738104 5.029393 3.775234 7.181098 1.094243 7.304333 3.811479 5.073396 4.478034 8.286196 5.138057 5.996953 2.562582 3.201407 2.516935 3.085408 5.808873 3.764267 6.998134 1.768049 0.000000 5.024000 5.148437 5.032736 6.601623 4.564221 7.614715 6.146793 9.574935 6.363950 5.794563 3.473964 5.291749 2.173978 4.781318 5.489458 4.422239 8.515359 1.092252 8.413390 5.254411 5.200363 4.645745 9.628536 5.987931 6.572223 3.753003 3.807115 2.511800 2.509872 6.197331 4.432415 8.381689 1.765574 1.765792 0.000000 9.501069 7.707801 5.690997 6.521187 4.021136 2.172116 4.090626 2.115405 2.861767 2.661970 4.758696 5.222303 6.203365 6.304144 5.688770 7.523436 3.256068 7.233823 1.077855 6.446053 7.013026 7.820069 3.191236 2.260736 2.497977 4.754439 4.646242 6.499967 6.466527 5.204277 8.380327 4.230832 7.242088 7.280738 8.228101 0.000000 2.867351 6.009355 6.065396 5.989219 4.372884 6.497710 4.586159 8.584873 5.218594 5.208402 5.023692 3.409805 4.533561 3.870262 2.147746 3.395028 7.183892 5.682387 7.518111 5.376433 1.082380 2.150008 8.403050 6.236027 5.283073 5.281387 6.031727 3.557571 4.663361 2.474657 4.285920 6.879612 6.627047 5.874793 5.733453 7.558441 0.000000 10.813682 7.790564 6.191230 5.876234 6.953313 3.250513 4.981067 2.152787 4.586899 5.692911 7.440154 6.342308 8.807095 7.064674 7.212366 8.427558 2.195461 9.578730 3.163327 6.627792 8.541393 9.076365 1.078458 5.611532 5.848716 6.846958 7.647890 8.792767 9.452748 6.984199 9.089622 2.765121 9.792172 9.166034 10.572713 4.171601 9.282228 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3705253 0.1537053 0.1424094 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= 1.19D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.61D-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= 618 618 618 618 618 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19124343674 -1580.19124343690 -0.000000000159 -1580.19124344 2 1.574908525603e+03 -8.108235413160e+03 2.757043232569e+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. PT1182.800S Sat Dec 11 00:10:24 2021 GINC-DEPAZ12 PAULAPLA 11-Dec-2021 0 Wavefunction triflumizole_E CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.1912434 RMSD=4.853e-10 Dipole=0.0397975,1.1569897,0.423658 Quadrupole=-8.596249,3.4186323,5.1776166,7.9344821,-0.9665534,-0.8072596 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.5047584739 1.8775390467 1.0032615866 0 -2.0403136701 -1.0065665384 -2.5098179568 0 0.0832495406 -0.7261930194 -2.1577217556 0 -0.9499885017 -2.4271572722 -1.2830966886 0 1.4259037524 1.9310300434 0.6479230791 0 2.9409328267 -1.4521302478 0.7027434715 0 0.7248924248 -0.9220562254 0.633232273 0 4.9591260783 -2.3921409107 0.8538049934 0 1.9100161727 -0.4865841965 0.7224257388 0 2.4109791089 0.9598291675 0.8364902108 0 1.1333148047 2.217749103 -0.7283069182 0 -0.4653450133 -0.2057706128 0.7123804472 0 -0.0743665016 3.1363144551 -0.7799975011 0 -1.3991567739 -0.2954779427 -0.3382552185 0 -0.8347043163 0.4926826374 1.8702712688 0 -2.6330722458 0.3489917876 -0.2503118573 0 2.7620339633 -2.8227754365 0.5211531952 0 -0.5063624466 3.4242419358 -2.2201883689 0 4.3036840532 -1.2676122315 0.9004831711 0 -1.0786661288 -1.1114480272 -1.5645029278 0 -2.0672879923 1.1186991071 1.9695786349 0 -2.9564138447 1.0557945405 0.8991599599 0 4.0054170066 -3.3694159379 0.6129431247 0 3.2395682658 1.0926315787 0.1271741428 0 2.8182051346 1.0975404742 1.8439097314 0 0.9289659848 1.2885221942 -1.2709113164 0 2.0108203182 2.6929931914 -1.1909056444 0 -0.8913921831 2.6632504059 -0.2303949837 0 0.1649341509 4.0666506801 -0.2556825094 0 -0.1324459985 0.5490171277 2.6917326537 0 -3.3345221194 0.2933664956 -1.0704166507 0 1.7846828317 -3.2324514357 0.3400728831 0 0.2950611476 3.9015839328 -2.7926563392 0 -0.7844013294 2.5023071151 -2.7398990593 0 -1.3711857356 4.0910893281 -2.240423513 0 4.7430450097 -0.3001500531 1.0814510794 0 -2.3340882354 1.6656100073 2.864706311 0 4.2814325265 -4.4075336343 0.5170337492 Gaussian 16 11-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 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/gas/CONF29/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF29 gas 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 2196.1380746974 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 -0.0456631467 0.000000 5.170424 0.000000 6.149882 2.170738 0.000000 6.032763 2.170652 2.173897 0.000000 5.941539 5.533124 4.090868 5.326115 0.000000 8.161821 5.944064 4.107992 4.475881 3.707303 0.000000 5.943392 4.187156 2.870452 2.956835 2.937981 2.279615 0.000000 10.383526 7.888342 5.968153 6.283726 5.587115 2.231489 4.487598 0.000000 6.842315 5.130583 3.419026 3.995944 2.466733 1.412606 1.265745 3.597983 0.000000 6.978354 5.905802 4.150458 5.221152 1.396124 2.473113 2.534895 4.210589 1.534955 0.000000 5.907787 4.862295 3.436955 5.120849 1.435906 4.333982 3.446589 6.196047 3.165645 2.379785 0.000000 4.554300 3.674828 2.968043 3.025123 2.854276 3.627152 1.391400 5.850222 2.391923 3.106005 3.241102 0.000000 4.938917 4.901091 4.103892 5.654382 2.396347 5.687212 4.371087 7.653050 4.395503 3.677916 1.518199 3.680977 0.000000 4.020750 2.373271 2.386106 2.374560 3.729726 4.610629 2.418258 6.800350 3.480257 4.180067 3.589131 1.408505 3.705051 0.000000 4.017316 4.783976 4.307322 4.299126 2.945051 4.404640 2.442149 6.551632 3.132093 3.438225 3.688030 1.401775 3.819794 2.411927 0.000000 2.722336 2.700790 3.488931 3.406819 4.448028 5.934803 3.697586 8.147046 4.720599 5.195836 4.231596 2.435894 3.820564 1.394856 2.784178 0.000000 8.667852 5.962210 4.329886 4.146196 4.939634 1.394148 2.788412 2.263475 2.494842 3.811925 5.442496 4.159478 6.726731 4.943817 5.074338 6.305746 0.000000 5.363776 4.697761 4.192571 5.942543 3.766882 6.648788 5.343061 8.552854 5.458244 4.891574 2.523861 4.666758 1.530906 4.263223 5.043184 4.226165 7.564562 0.000000 9.353673 7.207261 5.240021 5.806345 4.310072 1.389330 3.605355 1.302439 2.524154 2.923683 4.985172 4.889430 6.433188 5.916241 5.517442 7.215007 2.222411 7.408686 0.000000 5.221644 1.352548 1.360286 1.351606 4.519333 4.627488 2.849339 6.628976 3.814803 4.715144 4.083581 2.525987 4.434811 1.507383 3.798740 2.505227 4.693568 4.618435 5.922013 0.000000 2.729628 4.958072 5.006301 4.939773 3.822178 5.770296 3.707664 7.933564 4.466685 4.622121 4.327858 2.429195 3.950022 2.787901 1.386009 2.416707 6.399649 5.030523 6.886707 4.294259 0.000000 1.755982 4.088240 4.664714 4.573723 4.475921 6.411471 4.187437 8.634008 5.108063 5.368617 4.552435 2.798546 3.931200 2.404617 2.400376 1.387590 6.920032 4.619808 7.622811 3.780544 1.392946 0.000000 10.005297 7.203163 5.481479 5.388772 5.894899 2.194806 4.092899 1.386594 3.565587 4.618936 6.423732 5.477796 7.804450 6.289936 6.318501 7.657761 1.361339 8.633457 2.142247 5.973909 7.672117 8.254181 0.000000 7.833148 6.263985 4.300142 5.650678 2.064817 2.626076 3.261695 3.953291 2.148478 1.098784 2.536541 3.969219 3.997720 4.864282 4.471915 5.931560 3.964047 4.997851 2.702055 5.134870 5.617638 6.243998 4.553281 0.000000 7.412212 6.854737 5.178710 6.033320 2.015835 2.796094 3.150630 4.212093 2.142892 1.095304 3.272617 3.709539 4.405503 4.948584 3.702742 5.887488 4.137840 5.743099 2.947991 5.628722 4.887155 5.851540 4.783142 1.767697 0.000000 5.919811 3.952081 2.358124 4.163759 2.083672 3.931221 2.924733 5.856952 2.843740 2.597218 1.095281 2.847887 2.159169 2.966321 3.689298 3.822624 4.845039 2.742735 4.757888 3.142712 4.416690 4.456405 5.891506 2.707748 3.647987 0.000000 6.923301 5.642513 4.042412 5.915305 2.074610 4.651136 4.248491 6.223499 3.712238 2.697094 1.099941 4.261071 2.171033 4.613666 4.723260 5.286284 5.824017 2.816089 5.031652 4.915107 5.394259 5.632247 6.632126 2.410044 3.522420 1.774640 0.000000 3.898162 4.470274 4.019060 5.198448 2.584076 5.700335 4.026494 7.807755 4.321714 3.865947 2.132094 3.049856 1.092421 3.003919 3.021155 2.896487 6.633915 2.164863 6.612063 4.007900 2.933983 2.850285 7.815563 4.433907 4.529382 2.507241 3.057172 0.000000 5.308783 5.973423 5.157109 6.668446 2.639588 6.251535 5.098129 8.119805 4.973324 3.986214 2.139993 4.425831 1.094393 4.634799 4.276939 4.652941 7.403553 2.173157 6.849842 5.483818 4.315672 4.487954 8.414209 4.294734 4.501528 3.054903 2.483722 1.756701 0.000000 4.871655 5.754644 5.018953 5.032421 2.918145 4.172089 2.671425 6.160560 3.020313 3.174855 4.010422 2.144379 4.330172 3.390952 1.082192 3.866364 4.945545 5.703832 5.117418 4.665621 2.142349 3.383036 6.066086 4.271177 3.118657 4.168454 4.925962 3.685758 4.598852 0.000000 2.859930 2.331668 3.728659 3.623877 5.319426 6.750718 4.567113 8.927440 5.597123 6.090259 4.876664 3.414627 4.335356 2.151380 3.864772 1.080601 7.029327 4.372967 8.041349 2.703056 3.395383 2.145576 8.374030 6.729912 6.855366 4.382678 5.860496 3.505834 5.210342 4.946960 0.000000 8.130738 5.263748 3.926218 3.280489 5.185078 2.153599 2.558715 3.323723 2.775192 4.267774 5.591994 3.789728 6.728432 4.384379 4.804094 5.717679 1.075100 7.491021 3.243458 4.040400 6.035352 6.417136 2.241624 4.568190 4.698779 4.875113 6.124208 6.499701 7.500360 4.848215 6.373942 0.000000 6.445465 5.442786 4.675930 6.624340 4.123042 6.919589 5.932029 8.640669 5.849778 5.128522 2.792760 5.452876 2.184699 5.148766 5.885565 5.259125 7.892040 1.094466 7.511919 5.340972 6.000335 5.683319 8.844902 5.008567 5.977178 3.089601 2.640100 3.083233 2.545666 6.442126 5.399928 7.932681 0.000000 5.314381 3.733959 3.393370 5.142889 4.085235 6.431755 5.038080 8.358136 5.308583 5.037882 2.793763 4.399286 2.178837 3.738104 5.029393 3.775234 7.181098 1.094243 7.304333 3.811479 5.073396 4.478034 8.286196 5.138057 5.996953 2.562582 3.201407 2.516935 3.085408 5.808873 3.764267 6.998134 1.768049 0.000000 5.024000 5.148437 5.032736 6.601623 4.564221 7.614715 6.146793 9.574935 6.363950 5.794563 3.473964 5.291749 2.173978 4.781318 5.489458 4.422239 8.515359 1.092252 8.413390 5.254411 5.200363 4.645745 9.628536 5.987931 6.572223 3.753003 3.807115 2.511800 2.509872 6.197331 4.432415 8.381689 1.765574 1.765792 0.000000 9.501069 7.707801 5.690997 6.521187 4.021136 2.172116 4.090626 2.115405 2.861767 2.661970 4.758696 5.222303 6.203365 6.304144 5.688770 7.523436 3.256068 7.233823 1.077855 6.446053 7.013026 7.820069 3.191236 2.260736 2.497977 4.754439 4.646242 6.499967 6.466527 5.204277 8.380327 4.230832 7.242088 7.280738 8.228101 0.000000 2.867351 6.009355 6.065396 5.989219 4.372884 6.497710 4.586159 8.584873 5.218594 5.208402 5.023692 3.409805 4.533561 3.870262 2.147746 3.395028 7.183892 5.682387 7.518111 5.376433 1.082380 2.150008 8.403050 6.236027 5.283073 5.281387 6.031727 3.557571 4.663361 2.474657 4.285920 6.879612 6.627047 5.874793 5.733453 7.558441 0.000000 10.813682 7.790564 6.191230 5.876234 6.953313 3.250513 4.981067 2.152787 4.586899 5.692911 7.440154 6.342308 8.807095 7.064674 7.212366 8.427558 2.195461 9.578730 3.163327 6.627792 8.541393 9.076365 1.078458 5.611532 5.848716 6.846958 7.647890 8.792767 9.452748 6.984199 9.089622 2.765121 9.792172 9.166034 10.572713 4.171601 9.282228 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3705253 0.1537053 0.1424094 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= 1.19D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.61D-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= 618 618 618 618 618 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19124343674 -1580.19124344 1 1.574908525649e+03 -8.108235412969e+03 2.757043232333e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.8068 325.69 0.1450 0.000 89 90 0.68148 -1580.05134733 2 Singlet-A 4.2766 289.91 0.0360 0.000 88 90 0.69892 3 Singlet-A 4.4992 275.57 0.0176 0.000 86 90 0.16428 89 91 0.65198 4 Singlet-A 4.9810 248.91 0.0727 0.000 85 90 -0.30642 86 90 0.43879 87 90 -0.41635 5 Singlet-A 5.0651 244.78 0.0013 0.000 87 90 -0.12165 88 91 0.68550 6 Singlet-A 5.0960 243.30 0.2287 0.000 84 90 0.12141 85 90 -0.25182 86 90 0.31262 87 90 0.47276 88 91 0.13614 89 92 0.24301 7 Singlet-A 5.1888 238.95 0.1187 0.000 84 90 -0.26840 86 90 -0.11433 87 90 -0.18160 89 92 0.58176 8 Singlet-A 5.3444 231.99 0.0981 0.000 85 90 0.52551 86 90 0.37300 87 91 -0.10681 89 91 -0.13888 89 92 0.10752 9 Singlet-A 5.5232 224.48 0.0092 0.000 84 90 -0.26020 88 92 0.61479 89 93 -0.15789 10 Singlet-A 5.5476 223.49 0.0171 0.000 88 92 0.21080 89 93 0.60040 89 94 0.27692 PT36714.800S Sat Dec 11 00:35:57 2021 GINC-DEPAZ12 PAULAPLA 11-Dec-2021 0 Electronic spectrum triflumizole_E CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.1912434 RMSD=4.647e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.5047584739 1.8775390467 1.0032615866 0 -2.0403136701 -1.0065665384 -2.5098179568 0 0.0832495406 -0.7261930194 -2.1577217556 0 -0.9499885017 -2.4271572722 -1.2830966886 0 1.4259037524 1.9310300434 0.6479230791 0 2.9409328267 -1.4521302478 0.7027434715 0 0.7248924248 -0.9220562254 0.633232273 0 4.9591260783 -2.3921409107 0.8538049934 0 1.9100161727 -0.4865841965 0.7224257388 0 2.4109791089 0.9598291675 0.8364902108 0 1.1333148047 2.217749103 -0.7283069182 0 -0.4653450133 -0.2057706128 0.7123804472 0 -0.0743665016 3.1363144551 -0.7799975011 0 -1.3991567739 -0.2954779427 -0.3382552185 0 -0.8347043163 0.4926826374 1.8702712688 0 -2.6330722458 0.3489917876 -0.2503118573 0 2.7620339633 -2.8227754365 0.5211531952 0 -0.5063624466 3.4242419358 -2.2201883689 0 4.3036840532 -1.2676122315 0.9004831711 0 -1.0786661288 -1.1114480272 -1.5645029278 0 -2.0672879923 1.1186991071 1.9695786349 0 -2.9564138447 1.0557945405 0.8991599599 0 4.0054170066 -3.3694159379 0.6129431247 0 3.2395682658 1.0926315787 0.1271741428 0 2.8182051346 1.0975404742 1.8439097314 0 0.9289659848 1.2885221942 -1.2709113164 0 2.0108203182 2.6929931914 -1.1909056444 0 -0.8913921831 2.6632504059 -0.2303949837 0 0.1649341509 4.0666506801 -0.2556825094 0 -0.1324459985 0.5490171277 2.6917326537 0 -3.3345221194 0.2933664956 -1.0704166507 0 1.7846828317 -3.2324514357 0.3400728831 0 0.2950611476 3.9015839328 -2.7926563392 0 -0.7844013294 2.5023071151 -2.7398990593 0 -1.3711857356 4.0910893281 -2.240423513 0 4.7430450097 -0.3001500531 1.0814510794 0 -2.3340882354 1.6656100073 2.864706311 0 4.2814325265 -4.4075336343 0.5170337492 Gaussian 16 11-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 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/gas/CONF29/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triflumizole_E CONF29 gas 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 2196.1380746974 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 -0.0456631467 0.000000 5.170424 0.000000 6.149882 2.170738 0.000000 6.032763 2.170652 2.173897 0.000000 5.941539 5.533124 4.090868 5.326115 0.000000 8.161821 5.944064 4.107992 4.475881 3.707303 0.000000 5.943392 4.187156 2.870452 2.956835 2.937981 2.279615 0.000000 10.383526 7.888342 5.968153 6.283726 5.587115 2.231489 4.487598 0.000000 6.842315 5.130583 3.419026 3.995944 2.466733 1.412606 1.265745 3.597983 0.000000 6.978354 5.905802 4.150458 5.221152 1.396124 2.473113 2.534895 4.210589 1.534955 0.000000 5.907787 4.862295 3.436955 5.120849 1.435906 4.333982 3.446589 6.196047 3.165645 2.379785 0.000000 4.554300 3.674828 2.968043 3.025123 2.854276 3.627152 1.391400 5.850222 2.391923 3.106005 3.241102 0.000000 4.938917 4.901091 4.103892 5.654382 2.396347 5.687212 4.371087 7.653050 4.395503 3.677916 1.518199 3.680977 0.000000 4.020750 2.373271 2.386106 2.374560 3.729726 4.610629 2.418258 6.800350 3.480257 4.180067 3.589131 1.408505 3.705051 0.000000 4.017316 4.783976 4.307322 4.299126 2.945051 4.404640 2.442149 6.551632 3.132093 3.438225 3.688030 1.401775 3.819794 2.411927 0.000000 2.722336 2.700790 3.488931 3.406819 4.448028 5.934803 3.697586 8.147046 4.720599 5.195836 4.231596 2.435894 3.820564 1.394856 2.784178 0.000000 8.667852 5.962210 4.329886 4.146196 4.939634 1.394148 2.788412 2.263475 2.494842 3.811925 5.442496 4.159478 6.726731 4.943817 5.074338 6.305746 0.000000 5.363776 4.697761 4.192571 5.942543 3.766882 6.648788 5.343061 8.552854 5.458244 4.891574 2.523861 4.666758 1.530906 4.263223 5.043184 4.226165 7.564562 0.000000 9.353673 7.207261 5.240021 5.806345 4.310072 1.389330 3.605355 1.302439 2.524154 2.923683 4.985172 4.889430 6.433188 5.916241 5.517442 7.215007 2.222411 7.408686 0.000000 5.221644 1.352548 1.360286 1.351606 4.519333 4.627488 2.849339 6.628976 3.814803 4.715144 4.083581 2.525987 4.434811 1.507383 3.798740 2.505227 4.693568 4.618435 5.922013 0.000000 2.729628 4.958072 5.006301 4.939773 3.822178 5.770296 3.707664 7.933564 4.466685 4.622121 4.327858 2.429195 3.950022 2.787901 1.386009 2.416707 6.399649 5.030523 6.886707 4.294259 0.000000 1.755982 4.088240 4.664714 4.573723 4.475921 6.411471 4.187437 8.634008 5.108063 5.368617 4.552435 2.798546 3.931200 2.404617 2.400376 1.387590 6.920032 4.619808 7.622811 3.780544 1.392946 0.000000 10.005297 7.203163 5.481479 5.388772 5.894899 2.194806 4.092899 1.386594 3.565587 4.618936 6.423732 5.477796 7.804450 6.289936 6.318501 7.657761 1.361339 8.633457 2.142247 5.973909 7.672117 8.254181 0.000000 7.833148 6.263985 4.300142 5.650678 2.064817 2.626076 3.261695 3.953291 2.148478 1.098784 2.536541 3.969219 3.997720 4.864282 4.471915 5.931560 3.964047 4.997851 2.702055 5.134870 5.617638 6.243998 4.553281 0.000000 7.412212 6.854737 5.178710 6.033320 2.015835 2.796094 3.150630 4.212093 2.142892 1.095304 3.272617 3.709539 4.405503 4.948584 3.702742 5.887488 4.137840 5.743099 2.947991 5.628722 4.887155 5.851540 4.783142 1.767697 0.000000 5.919811 3.952081 2.358124 4.163759 2.083672 3.931221 2.924733 5.856952 2.843740 2.597218 1.095281 2.847887 2.159169 2.966321 3.689298 3.822624 4.845039 2.742735 4.757888 3.142712 4.416690 4.456405 5.891506 2.707748 3.647987 0.000000 6.923301 5.642513 4.042412 5.915305 2.074610 4.651136 4.248491 6.223499 3.712238 2.697094 1.099941 4.261071 2.171033 4.613666 4.723260 5.286284 5.824017 2.816089 5.031652 4.915107 5.394259 5.632247 6.632126 2.410044 3.522420 1.774640 0.000000 3.898162 4.470274 4.019060 5.198448 2.584076 5.700335 4.026494 7.807755 4.321714 3.865947 2.132094 3.049856 1.092421 3.003919 3.021155 2.896487 6.633915 2.164863 6.612063 4.007900 2.933983 2.850285 7.815563 4.433907 4.529382 2.507241 3.057172 0.000000 5.308783 5.973423 5.157109 6.668446 2.639588 6.251535 5.098129 8.119805 4.973324 3.986214 2.139993 4.425831 1.094393 4.634799 4.276939 4.652941 7.403553 2.173157 6.849842 5.483818 4.315672 4.487954 8.414209 4.294734 4.501528 3.054903 2.483722 1.756701 0.000000 4.871655 5.754644 5.018953 5.032421 2.918145 4.172089 2.671425 6.160560 3.020313 3.174855 4.010422 2.144379 4.330172 3.390952 1.082192 3.866364 4.945545 5.703832 5.117418 4.665621 2.142349 3.383036 6.066086 4.271177 3.118657 4.168454 4.925962 3.685758 4.598852 0.000000 2.859930 2.331668 3.728659 3.623877 5.319426 6.750718 4.567113 8.927440 5.597123 6.090259 4.876664 3.414627 4.335356 2.151380 3.864772 1.080601 7.029327 4.372967 8.041349 2.703056 3.395383 2.145576 8.374030 6.729912 6.855366 4.382678 5.860496 3.505834 5.210342 4.946960 0.000000 8.130738 5.263748 3.926218 3.280489 5.185078 2.153599 2.558715 3.323723 2.775192 4.267774 5.591994 3.789728 6.728432 4.384379 4.804094 5.717679 1.075100 7.491021 3.243458 4.040400 6.035352 6.417136 2.241624 4.568190 4.698779 4.875113 6.124208 6.499701 7.500360 4.848215 6.373942 0.000000 6.445465 5.442786 4.675930 6.624340 4.123042 6.919589 5.932029 8.640669 5.849778 5.128522 2.792760 5.452876 2.184699 5.148766 5.885565 5.259125 7.892040 1.094466 7.511919 5.340972 6.000335 5.683319 8.844902 5.008567 5.977178 3.089601 2.640100 3.083233 2.545666 6.442126 5.399928 7.932681 0.000000 5.314381 3.733959 3.393370 5.142889 4.085235 6.431755 5.038080 8.358136 5.308583 5.037882 2.793763 4.399286 2.178837 3.738104 5.029393 3.775234 7.181098 1.094243 7.304333 3.811479 5.073396 4.478034 8.286196 5.138057 5.996953 2.562582 3.201407 2.516935 3.085408 5.808873 3.764267 6.998134 1.768049 0.000000 5.024000 5.148437 5.032736 6.601623 4.564221 7.614715 6.146793 9.574935 6.363950 5.794563 3.473964 5.291749 2.173978 4.781318 5.489458 4.422239 8.515359 1.092252 8.413390 5.254411 5.200363 4.645745 9.628536 5.987931 6.572223 3.753003 3.807115 2.511800 2.509872 6.197331 4.432415 8.381689 1.765574 1.765792 0.000000 9.501069 7.707801 5.690997 6.521187 4.021136 2.172116 4.090626 2.115405 2.861767 2.661970 4.758696 5.222303 6.203365 6.304144 5.688770 7.523436 3.256068 7.233823 1.077855 6.446053 7.013026 7.820069 3.191236 2.260736 2.497977 4.754439 4.646242 6.499967 6.466527 5.204277 8.380327 4.230832 7.242088 7.280738 8.228101 0.000000 2.867351 6.009355 6.065396 5.989219 4.372884 6.497710 4.586159 8.584873 5.218594 5.208402 5.023692 3.409805 4.533561 3.870262 2.147746 3.395028 7.183892 5.682387 7.518111 5.376433 1.082380 2.150008 8.403050 6.236027 5.283073 5.281387 6.031727 3.557571 4.663361 2.474657 4.285920 6.879612 6.627047 5.874793 5.733453 7.558441 0.000000 10.813682 7.790564 6.191230 5.876234 6.953313 3.250513 4.981067 2.152787 4.586899 5.692911 7.440154 6.342308 8.807095 7.064674 7.212366 8.427558 2.195461 9.578730 3.163327 6.627792 8.541393 9.076365 1.078458 5.611532 5.848716 6.846958 7.647890 8.792767 9.452748 6.984199 9.089622 2.765121 9.792172 9.166034 10.572713 4.171601 9.282228 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3705253 0.1537053 0.1424094 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= 1.15D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 8.36D-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= 1156 1156 1156 1156 1156 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19534029516 -1580.23425902376 -0.038918728595 -1580.27312873304 -0.038869709289 -1580.27389362460 -0.000764891553 -1580.27396013366 -0.000066509062 -1580.27396802464 -0.000007890981 -1580.27396957117 -0.000001546526 -1580.27396962679 -0.000000055624 -1580.27396964911 -0.000000022322 -1580.27396965020 -0.000000001089 -1580.27396965040 -0.000000000193 -1580.27396965019 0.000000000210 -1580.27396965044 -0.000000000258 -1580.27396965 13 1.574526887293e+03 -8.108448099639e+03 2.757554831145e+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. PT42270.700S Sat Dec 11 01:05:23 2021 GINC-DEPAZ12 PAULAPLA 11-Dec-2021 0 Single Point triflumizole_E CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2739697 RMSD=2.224e-09 Dipole=0.0633368,1.1173717,0.4082674 Quadrupole=-8.5552783,3.4494323,5.1058459,7.9171306,-0.8671131,-0.724311 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.5047584739 1.8775390467 1.0032615866 0 -2.0403136701 -1.0065665384 -2.5098179568 0 0.0832495406 -0.7261930194 -2.1577217556 0 -0.9499885017 -2.4271572722 -1.2830966886 0 1.4259037524 1.9310300434 0.6479230791 0 2.9409328267 -1.4521302478 0.7027434715 0 0.7248924248 -0.9220562254 0.633232273 0 4.9591260783 -2.3921409107 0.8538049934 0 1.9100161727 -0.4865841965 0.7224257388 0 2.4109791089 0.9598291675 0.8364902108 0 1.1333148047 2.217749103 -0.7283069182 0 -0.4653450133 -0.2057706128 0.7123804472 0 -0.0743665016 3.1363144551 -0.7799975011 0 -1.3991567739 -0.2954779427 -0.3382552185 0 -0.8347043163 0.4926826374 1.8702712688 0 -2.6330722458 0.3489917876 -0.2503118573 0 2.7620339633 -2.8227754365 0.5211531952 0 -0.5063624466 3.4242419358 -2.2201883689 0 4.3036840532 -1.2676122315 0.9004831711 0 -1.0786661288 -1.1114480272 -1.5645029278 0 -2.0672879923 1.1186991071 1.9695786349 0 -2.9564138447 1.0557945405 0.8991599599 0 4.0054170066 -3.3694159379 0.6129431247 0 3.2395682658 1.0926315787 0.1271741428 0 2.8182051346 1.0975404742 1.8439097314 0 0.9289659848 1.2885221942 -1.2709113164 0 2.0108203182 2.6929931914 -1.1909056444 0 -0.8913921831 2.6632504059 -0.2303949837 0 0.1649341509 4.0666506801 -0.2556825094 0 -0.1324459985 0.5490171277 2.6917326537 0 -3.3345221194 0.2933664956 -1.0704166507 0 1.7846828317 -3.2324514357 0.3400728831 0 0.2950611476 3.9015839328 -2.7926563392 0 -0.7844013294 2.5023071151 -2.7398990593 0 -1.3711857356 4.0910893281 -2.240423513 0 4.7430450097 -0.3001500531 1.0814510794 0 -2.3340882354 1.6656100073 2.864706311 0 4.2814325265 -4.4075336343 0.5170337492