Gaussian 16 GINC-BELVIS24 PAULAPLA Optimization flutriafol CONF3 gas EM64L-G16RevC.01 2-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 78 78 562 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C16H13F2N3O)] C1[X(C16H13F2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 288.1875063999998 0 1 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2499823/Gau-9054.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2499823/" chk=/home/paulapla/almacen/ADAMA/censo_results/flutriafol/gas/CONF3/opt-b3lyp-p #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 flutriafol CONF3 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 19 19 16 14 14 14 12 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 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 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 1 0 2 2 2 0 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 -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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 21 22 13 20 7 28 5 8 19 22 19 22 8 9 10 23 24 11 12 13 14 15 25 16 26 17 18 27 20 29 20 30 21 31 21 32 33 34 35 1.3503 1.3373 1.401 0.9723 1.3379 1.4444 1.3375 1.3121 1.3102 1.3445 1.5476 1.5249 1.5342 1.0854 1.0921 1.3922 1.3914 1.3869 1.3954 1.3866 1.0801 1.3855 1.0805 1.3818 1.3839 1.0804 1.3797 1.0817 1.3804 1.0815 1.383 1.0817 1.3863 1.0814 1.0784 1.0815 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 8 4 19 3 3 3 8 8 9 4 4 4 7 7 23 7 7 11 7 7 13 9 9 15 9 9 16 1 1 10 10 10 18 11 11 20 12 12 20 13 13 21 14 14 21 4 4 6 2 2 15 17 17 18 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 28 8 19 19 22 22 8 9 10 9 10 10 7 23 24 23 24 24 11 12 12 13 14 14 15 25 25 16 26 26 10 17 17 18 27 27 20 29 29 20 30 30 21 31 31 21 32 32 6 33 33 15 16 16 18 34 34 6 35 35 107.5988 120.3175 109.2222 130.4551 103.0975 102.8559 108.2504 106.9852 109.2669 106.9985 113.6506 111.4258 112.2246 108.3391 109.1695 112.4146 107.1878 107.3516 119.7356 121.8897 118.3202 126.0053 118.0884 115.896 121.1095 119.9507 118.9369 121.2861 120.8809 117.8285 120.1742 116.3776 123.438 122.0371 118.5093 119.4535 118.9857 120.789 120.2244 118.8643 120.8115 120.3225 119.0951 119.4008 121.504 120.0832 119.6323 120.2843 110.3526 123.2749 126.3721 119.3538 119.2117 121.434 119.439 119.8407 120.7201 114.4693 121.9211 123.6094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 28 28 28 8 19 5 5 5 19 19 19 5 5 8 8 4 4 22 22 19 19 3 3 3 9 9 9 10 10 10 3 3 8 8 10 10 3 3 8 8 9 9 7 7 12 12 7 7 11 11 7 7 14 14 7 7 13 13 9 9 25 25 9 9 26 26 1 1 10 10 10 10 27 27 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 5 5 8 8 8 8 8 8 19 19 19 19 22 22 19 19 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 8 9 10 22 22 7 23 24 7 23 24 6 33 6 33 6 35 4 33 5 35 4 23 24 4 23 24 4 23 24 11 12 11 12 11 12 13 14 13 14 13 14 15 25 15 25 16 26 16 26 1 17 1 17 18 27 18 27 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 16 2 16 2 15 2 15 18 34 18 34 17 34 17 34 -50.2659 -165.2645 73.9792 179.1712 -0.0826 -50.6932 -175.4006 67.9923 128.3808 3.6734 -112.9337 -0.2427 179.9688 -179.3961 0.8154 0.3851 -179.7615 0.4442 -179.7754 -0.5268 179.6226 70.065 -167.5096 -49.7818 -174.9452 -52.5198 65.208 -51.5171 70.9082 -171.3639 25.2911 -157.4401 -90.5444 86.7244 144.6642 -38.067 -154.1613 27.0546 -33.1471 148.0688 87.8305 -90.9536 177.4759 -3.1559 0.1101 179.4783 -177.3188 3.4724 -0.0128 -179.2216 -1.2307 179.971 177.5769 -1.2215 179.6016 -0.4814 0.695 -179.388 -0.1414 179.5304 -179.5159 0.1559 -0.0507 -179.5789 179.1815 -0.3467 -178.0478 1.8279 0.7927 -179.3317 0.2354 -179.9631 -179.6808 0.1207 179.8311 0.0757 0.1574 -179.5981 -179.7369 0.0189 -0.2064 179.5495 0.2114 -179.9301 -179.6616 0.1969 -0.7039 179.4389 179.4959 -0.3613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 584 A 562 A 896 584 1807.4692596377 35 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= 562 RedAO= T EigKep= 1.24D-06 NBF= 562 NBsUse= 559 1.00D-06 EigRej= 9.54D-07 NBFU= 559 Berny optimization. local minimum Step number 18 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00288 0.00956 0.01171 0.01454 0.01596 0.01673 0.01787 0.02161 0.02204 0.02233 0.02249 0.02270 0.02284 0.02290 0.02297 0.02305 0.02312 0.02318 0.02321 0.02335 0.02366 0.02424 0.02624 0.02633 0.03209 0.05033 0.05317 0.05664 0.06228 0.07476 0.08563 0.09218 0.09609 0.13046 0.15274 0.15684 0.15995 0.16000 0.16002 0.16002 0.16007 0.16016 0.16044 0.16102 0.16287 0.18542 0.19899 0.21361 0.21998 0.22063 0.22655 0.23288 0.23678 0.24107 0.24834 0.25009 0.25746 0.26365 0.27810 0.28542 0.31912 0.34070 0.34635 0.35243 0.35561 0.35762 0.35789 0.35804 0.35820 0.35843 0.35970 0.36213 0.36261 0.36345 0.38494 0.39051 0.42590 0.43250 0.43873 0.44312 0.45142 0.46573 0.47470 0.47760 0.48146 0.48354 0.48471 0.48919 0.49383 0.50182 0.51966 0.53683 0.54442 0.56835 0.57690 0.58392 0.64878 0.67863 -9.65945707e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 D85 D86 D87 D88 D89 D90 2.59432 2.56258 2.68678 1.84120 2.57196 2.75363 2.54862 2.50260 2.49941 2.56570 2.93783 2.89960 2.92035 2.05090 2.06201 2.63964 2.64564 2.63157 2.64781 2.63522 2.04220 2.62981 2.04495 2.61758 2.62856 2.04414 2.61496 2.04621 2.61961 2.04593 2.62806 2.04602 2.63362 2.04755 2.03760 2.04742 2.03919 1.87722 2.10225 1.90467 2.27451 1.79463 1.79680 1.87957 1.87500 1.90781 1.88941 1.97579 1.93289 1.95276 1.87966 1.90338 1.95233 1.86761 1.90753 2.10012 2.10859 2.07432 2.18872 2.07238 2.02183 2.10856 2.08128 2.09333 2.11156 2.10268 2.06894 2.09369 2.02869 2.16080 2.12735 2.05588 2.09993 2.07205 2.12098 2.09016 2.06911 2.12308 2.09098 2.07437 2.07599 2.13282 2.09747 2.08786 2.09785 1.92785 2.14174 2.21351 2.07819 2.07425 2.13075 2.08446 2.09171 2.10701 2.00077 2.12527 2.15715 -0.81865 -2.85036 1.33449 3.08893 0.00459 -0.97335 -3.12575 1.08925 2.09728 -0.05512 -2.12331 -0.00955 3.11945 -3.08640 0.04260 0.00171 3.14051 0.00985 -3.11850 -0.00724 3.13720 1.20941 -2.96300 -0.87439 -3.05153 -0.94075 1.14786 -0.90167 1.20911 -2.98546 0.12813 -3.03252 -1.89710 1.22544 2.21048 -0.95017 -2.73088 0.43631 -0.63585 2.53133 1.48983 -1.62618 3.12619 -0.02080 0.00328 3.13947 -3.12090 0.02340 0.00192 -3.13697 0.00608 -3.13148 3.12274 -0.01482 3.12540 -0.02336 0.00699 3.14141 -0.00535 3.13641 -3.14151 0.00026 -0.00487 -3.14041 3.13406 -0.00147 -3.12593 0.01651 0.01177 -3.12898 0.00346 3.14123 -3.13078 0.00698 -3.14051 0.00230 0.00092 -3.13945 -3.13762 0.00275 -0.00197 3.13840 -0.00035 -3.14118 3.14037 -0.00046 -0.00692 3.13390 3.13852 -0.00384 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 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-0.00008 -0.00014 -0.00016 -0.00010 0.00011 0.00009 0.00014 -0.00003 0.00003 -0.00025 -0.00019 0.00016 -0.00001 0.00012 0.00005 -0.00018 0.00000 -0.00004 -0.00000 -0.00008 0.00001 0.00005 -0.00003 -0.00001 0.00003 -0.00005 0.00030 0.00035 0.00024 0.00029 0.00025 0.00030 0.00000 -0.00005 0.00002 -0.00003 0.00001 -0.00004 0.00002 0.00004 -0.00004 -0.00001 -0.00002 0.00003 0.00003 0.00009 0.00002 -0.00005 0.00007 0.00000 0.00001 0.00000 -0.00004 -0.00005 0.00002 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00006 -0.00005 -0.00004 -0.00003 0.00002 0.00003 0.00005 0.00004 0.00006 0.00004 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 2.59436 2.56257 2.68680 1.84119 2.57196 2.75359 2.54860 2.50260 2.49942 2.56569 2.93780 2.89963 2.92028 2.05091 2.06202 2.63963 2.64565 2.63154 2.64783 2.63523 2.04220 2.62980 2.04496 2.61759 2.62854 2.04414 2.61495 2.04621 2.61962 2.04592 2.62805 2.04602 2.63363 2.04755 2.03760 2.04742 2.03919 1.87724 2.10225 1.90463 2.27457 1.79466 1.79678 1.87961 1.87502 1.90777 1.88941 1.97579 1.93287 1.95278 1.87968 1.90339 1.95232 1.86763 1.90746 2.10012 2.10859 2.07432 2.18875 2.07236 2.02182 2.10856 2.08130 2.09332 2.11157 2.10267 2.06894 2.09368 2.02868 2.16082 2.12735 2.05589 2.09992 2.07205 2.12096 2.09017 2.06911 2.12306 2.09100 2.07436 2.07599 2.13283 2.09747 2.08786 2.09785 1.92788 2.14175 2.21347 2.07819 2.07425 2.13074 2.08446 2.09172 2.10701 2.00076 2.12528 2.15714 -0.81853 -2.85028 1.33461 3.08905 0.00451 -0.97349 -3.12591 1.08915 2.09738 -0.05504 -2.12316 -0.00957 3.11948 -3.08665 0.04241 0.00187 3.14049 0.00997 -3.11844 -0.00742 3.13720 1.20937 -2.96300 -0.87446 -3.05152 -0.94070 1.14784 -0.90168 1.20914 -2.98551 0.12842 -3.03216 -1.89686 1.22573 2.21073 -0.94986 -2.73088 0.43625 -0.63583 2.53130 1.48984 -1.62622 3.12621 -0.02076 0.00325 3.13946 -3.12092 0.02343 0.00195 -3.13688 0.00610 -3.13153 3.12281 -0.01482 3.12541 -0.02335 0.00695 3.14136 -0.00534 3.13642 -3.14152 0.00024 -0.00488 -3.14041 3.13401 -0.00153 -3.12597 0.01648 0.01179 -3.12895 0.00351 3.14126 -3.13073 0.00703 -3.14052 0.00232 0.00091 -3.13943 -3.13762 0.00273 -0.00197 3.13838 -0.00036 -3.14118 3.14035 -0.00047 -0.00694 3.13387 3.13851 -0.00386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000914 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.487604e-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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 21 22 13 20 7 28 5 8 19 22 19 22 8 9 10 23 24 11 12 13 14 15 25 16 26 17 18 27 20 29 20 30 21 31 21 32 33 34 35 1.3729 1.3561 1.4218 0.9743 1.361 1.4572 1.3487 1.3243 1.3226 1.3577 1.5546 1.5344 1.5454 1.0853 1.0912 1.3968 1.4 1.3926 1.4012 1.3945 1.0807 1.3916 1.0821 1.3852 1.391 1.0817 1.3838 1.0828 1.3862 1.0827 1.3907 1.0827 1.3936 1.0835 1.0783 1.0834 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 5 5 8 4 19 3 3 3 8 8 9 4 4 4 7 7 23 7 7 11 7 7 13 9 9 15 9 9 16 1 1 10 10 10 18 11 11 20 12 12 20 13 13 21 14 14 21 4 4 6 2 2 15 17 17 18 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 28 8 19 19 22 22 8 9 10 9 10 10 7 23 24 23 24 24 11 12 12 13 14 14 15 25 25 16 26 26 10 17 17 18 27 27 20 29 29 20 30 30 21 31 31 21 32 32 6 33 33 15 16 16 18 34 34 6 35 35 107.557 120.4501 109.1294 130.3201 102.8248 102.949 107.6914 107.4293 109.3094 108.2553 113.2042 110.7466 111.885 107.6966 109.0558 111.8602 107.0064 109.2932 120.328 120.8132 118.8499 125.4046 118.7384 115.8421 120.8115 119.2486 119.9392 120.9837 120.4745 118.5416 119.9598 116.2352 123.8046 121.8882 117.7934 120.317 118.7195 121.5231 119.7574 118.5514 121.6433 119.8044 118.8529 118.9452 122.2019 120.176 119.6257 120.1979 110.4579 122.7126 126.825 119.0715 118.8456 122.0829 119.4308 119.8463 120.7229 114.6357 121.7688 123.5953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 28 28 28 8 19 5 5 5 19 19 19 5 5 8 8 4 4 22 22 19 19 3 3 3 9 9 9 10 10 10 3 3 8 8 10 10 3 3 8 8 9 9 7 7 12 12 7 7 11 11 7 7 14 14 7 7 13 13 9 9 25 25 9 9 26 26 1 1 10 10 10 10 27 27 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 5 5 8 8 8 8 8 8 19 19 19 19 22 22 19 19 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 8 9 10 22 22 7 23 24 7 23 24 6 33 6 33 6 35 4 33 5 35 4 23 24 4 23 24 4 23 24 11 12 11 12 11 12 13 14 13 14 13 14 15 25 15 25 16 26 16 26 1 17 1 17 18 27 18 27 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 16 2 16 2 15 2 15 18 34 18 34 17 34 17 -46.9051 -163.3133 76.4607 176.9828 0.2631 -55.769 -179.0923 62.4093 120.165 -3.1582 -121.6566 -0.5469 178.7312 -176.8375 2.4407 0.0979 179.9378 0.5645 -178.6768 -0.4151 179.7483 69.2939 -169.7674 -50.0988 -174.8397 -53.901 65.7677 -51.6617 69.277 -171.0543 7.3412 -173.7504 -108.6957 70.2127 126.6511 -54.4405 -156.4678 24.9985 -36.4315 145.0348 85.3607 -93.173 179.1178 -1.1918 0.1881 179.8786 -178.8143 1.3408 0.11 -179.735 0.3484 -179.4206 178.9199 -0.8491 179.0724 -1.3383 0.4003 179.9896 -0.3067 179.703 -179.995 0.0146 -0.2793 -179.9323 179.5686 -0.0844 -179.1025 0.9459 0.6744 -179.2772 0.1985 179.9792 -179.3806 0.4001 -179.938 0.1321 0.0525 -179.8774 -179.7726 0.1575 -0.113 179.8171 -0.02 -179.9763 179.9299 -0.0264 -0.3964 179.5595 179.8242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0393345348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.851184 0.000000 4.252494 6.190870 0.000000 3.029992 7.661625 2.959626 0.000000 4.062151 8.388098 2.787600 1.337908 0.000000 4.095285 9.774131 4.841952 2.173615 2.233971 0.000000 2.968525 5.635738 1.401032 2.484398 2.933880 4.516070 0.000000 2.809095 6.228692 2.390788 1.444409 2.413984 3.587788 1.547565 0.000000 3.580948 4.111819 2.352964 3.774795 4.377022 5.883216 1.524905 2.469839 0.000000 2.372664 6.392518 2.394791 2.960516 3.327096 4.492989 1.534162 2.579435 2.527483 0.000000 4.931400 3.603589 2.686430 4.606509 5.027279 6.771498 2.523833 3.286844 1.392245 3.744790 0.000000 3.343850 3.601030 3.638621 4.550120 5.367562 6.520129 2.550118 3.277680 1.391397 2.955201 2.390043 0.000000 1.350329 6.946314 3.685784 3.220294 3.870990 4.321047 2.603611 3.070447 3.406031 1.386906 4.763240 3.354367 0.000000 3.608656 6.937744 2.721308 4.021459 3.981749 5.318108 2.513291 3.793981 3.337853 1.395387 4.313310 3.812689 2.358184 0.000000 5.837983 2.345392 4.058378 5.867417 6.383045 8.038832 3.809398 4.477131 2.419850 4.887017 1.386552 2.768976 5.770726 5.413737 0.000000 4.565744 2.344260 4.747553 5.822129 6.655644 7.825699 3.827155 4.469733 2.420326 4.307865 2.771711 1.385533 4.667196 5.021863 2.407360 0.000000 2.321809 7.913386 4.792743 4.359163 4.833939 4.987148 3.877611 4.420943 4.626483 2.438234 5.969757 4.416115 1.381817 2.759766 6.914238 5.617551 0.000000 4.085131 7.896420 4.082573 4.987965 4.925391 5.886055 3.810083 4.954813 4.567365 2.431271 5.605219 4.767856 2.736278 1.383910 6.607261 5.909078 2.391462 0.000000 3.073086 8.604493 4.262285 1.337523 2.181119 1.310211 3.646200 2.526333 4.860088 3.777419 5.802417 5.391525 3.555341 4.860074 6.992824 6.652291 4.466157 5.575453 0.000000 5.668514 1.337303 4.894143 6.365683 7.070264 8.485028 4.298504 4.943898 2.774523 5.093955 2.383310 2.381509 5.712077 5.692688 1.379699 1.380356 6.746849 6.720942 7.342714 0.000000 3.590420 8.352171 4.950950 5.129615 5.294155 5.737124 4.351238 5.212593 5.106587 2.819057 6.328052 5.030125 2.383408 2.400064 7.282834 6.180493 1.382998 1.386284 5.407759 7.201645 0.000000 4.531747 9.594927 4.055982 2.075353 1.312061 1.344519 4.108010 3.458971 5.574548 4.197928 6.311243 6.440707 4.421060 4.786935 7.655540 7.762579 5.142305 5.467191 2.075644 8.276887 5.624967 0.000000 2.319121 5.999001 3.338456 2.061815 3.290229 3.911715 2.203213 1.085435 2.673487 2.949519 3.626273 3.025589 3.021797 4.308791 4.593887 4.131880 4.358263 5.340357 2.654626 4.783907 5.364633 4.125286 0.000000 3.851366 6.087234 2.529401 2.077241 2.765398 4.133578 2.141608 1.092095 2.702480 3.484447 3.046170 3.693978 4.132987 4.565400 4.184792 4.680145 5.490154 5.825067 3.170422 4.863450 6.216165 3.875428 1.754393 0.000000 5.475044 4.471662 2.337610 4.537816 4.708502 6.651185 2.716418 3.391028 2.146250 4.063105 1.080074 3.374117 5.227477 4.501166 2.130324 3.851690 6.444219 5.856794 5.822238 3.358004 6.711474 6.018681 3.987659 2.935326 0.000000 2.558172 4.458609 4.044883 4.452991 5.356666 6.203172 2.776769 3.392363 2.155618 2.670336 3.380593 1.080490 2.634872 3.615505 3.849029 2.117755 3.568091 4.341185 5.083806 3.349472 4.329474 6.277528 2.974165 4.068455 4.284274 0.000000 4.494603 6.832571 2.345822 4.390525 4.137090 5.816021 2.664243 4.073775 3.365335 2.133909 4.018563 4.097806 3.340826 1.080417 5.127064 5.190829 3.840155 2.133762 5.410610 5.611600 3.375404 5.072823 4.756295 4.629773 4.018621 4.170890 0.000000 4.368620 7.116087 0.972257 2.518422 1.977351 4.141797 1.931806 2.455291 3.190854 2.657216 3.588697 4.418924 3.812474 2.957278 4.971458 5.604580 4.850585 4.199994 3.776899 5.811122 5.007676 3.207261 3.505456 2.629867 3.146631 4.685099 2.673736 0.000000 6.872733 2.590088 4.685362 6.636747 7.048047 8.806378 4.674421 5.283388 3.401940 5.830912 2.151310 3.850655 6.790578 6.266297 1.081719 3.384324 7.940402 7.483690 7.805044 2.139216 8.249292 8.341873 5.477281 4.823671 2.462903 4.930590 5.846670 5.566035 0.000000 4.871860 2.589612 5.719424 6.564687 7.481157 8.457836 4.699116 5.271505 3.401824 4.953440 3.853225 2.150482 5.065336 5.656298 3.384724 1.081546 5.847756 6.362304 7.256697 2.140695 6.457092 8.514562 4.779158 5.572683 4.933159 2.444070 5.944399 6.546032 4.272347 0.000000 2.527197 8.493030 5.749765 4.901370 5.501546 5.241343 4.735379 5.044657 5.418745 3.402302 6.797527 5.038963 2.132408 3.841062 7.675517 6.160234 1.081733 3.383778 4.733726 7.384066 2.155541 5.638769 4.797809 6.132986 7.331437 4.071214 4.921479 5.772034 8.728979 6.242856 0.000000 5.166414 8.476041 4.680598 5.890885 5.657807 6.716239 4.649667 5.880490 5.341429 3.402308 6.231523 5.594179 3.817581 2.136477 7.188843 6.640916 3.375093 1.081402 6.519353 7.353593 2.145509 6.172624 6.343925 6.679181 6.403880 5.254681 2.449850 4.786148 7.988134 7.095194 4.286477 0.000000 2.815001 8.517467 4.947203 2.129495 3.209730 2.134363 4.084686 2.873243 5.070609 4.173131 6.083421 5.354204 3.669798 5.388917 7.144531 6.529019 4.547034 6.038449 1.078424 7.320351 5.681094 3.131487 2.566488 3.537783 6.259684 4.941225 6.044782 4.614700 8.003287 7.007552 4.611421 7.048919 0.000000 4.457510 9.227002 5.994947 6.100728 6.221521 6.475768 5.432582 6.263989 6.153899 3.900510 7.367458 5.992017 3.365601 3.384482 8.276241 7.070871 2.137933 2.150149 6.256310 8.129081 1.081481 6.416358 6.377681 7.280364 7.761416 5.237946 4.273092 6.016436 9.240946 7.248766 2.486452 2.484104 6.490309 0.000000 5.496244 10.469141 4.643483 3.114130 2.093054 2.139152 4.927177 4.439732 6.419369 4.945171 7.077325 7.352673 5.239671 5.294893 8.447150 8.680055 5.810545 5.865138 3.117545 9.145450 6.102262 1.078438 5.173926 4.777244 6.679038 7.209755 5.475979 3.709141 9.078146 9.458909 6.325427 6.424643 4.143728 6.803467 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4621085 0.2027572 0.1728477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.796492 0.000000 4.289161 6.239293 0.000000 3.095679 7.752029 2.961090 0.000000 4.214695 8.487500 2.812775 1.361024 0.000000 4.144331 9.866508 4.826816 2.194355 2.257480 0.000000 2.974312 5.665289 1.421782 2.495796 2.997775 4.508928 0.000000 2.820055 6.314035 2.404529 1.457158 2.446599 3.619779 1.554634 0.000000 3.550126 4.131021 2.383852 3.811123 4.445989 5.907313 1.534402 2.503149 0.000000 2.394462 6.391683 2.421316 2.964663 3.422607 4.428695 1.545385 2.588113 2.534277 0.000000 4.944731 3.627456 2.674881 4.781529 5.169808 6.929494 2.543636 3.494223 1.396839 3.659336 0.000000 3.217504 3.623439 3.700955 4.461913 5.370274 6.427229 2.552487 3.150100 1.400011 3.057362 2.407987 0.000000 1.372858 6.897961 3.721141 3.258291 4.015663 4.294155 2.611708 3.083784 3.386581 1.392566 4.694747 3.371462 0.000000 3.637922 6.961314 2.748379 3.995520 4.038679 5.183691 2.536475 3.800839 3.375732 1.401163 4.158021 4.038116 2.367179 0.000000 5.832009 2.361633 4.066467 6.036736 6.523108 8.204174 3.832639 4.663294 2.427195 4.816592 1.394501 2.786803 5.695438 5.288762 0.000000 4.451162 2.361017 4.807655 5.782074 6.681354 7.778566 3.837676 4.406591 2.429534 4.374277 2.790583 1.391635 4.658039 5.196092 2.423682 0.000000 2.341941 7.845130 4.838455 4.388382 4.985032 4.922555 3.894290 4.433850 4.614566 2.450367 5.859899 4.488471 1.385166 2.776216 6.792517 5.645073 0.000000 4.115763 7.894156 4.120827 4.967687 5.004160 5.727388 3.836656 4.964312 4.598784 2.440740 5.426222 5.007318 2.743938 1.390973 6.443299 6.094686 2.404380 0.000000 3.061721 8.692685 4.241403 1.348669 2.207791 1.322630 3.618468 2.546654 4.870413 3.683083 5.978437 5.251655 3.476053 4.719202 7.173274 6.572439 4.352430 5.411405 0.000000 5.604405 1.356060 4.924414 6.431939 7.149282 8.548875 4.309238 5.007140 2.774962 5.078658 2.390394 2.387961 5.654353 5.704062 1.383778 1.386238 6.676933 6.711999 7.401433 0.000000 3.618297 8.306148 4.997881 5.134596 5.417525 5.611661 4.375805 5.225788 5.116511 2.831730 6.170052 5.202958 2.389965 2.413690 7.121654 6.298692 1.390708 1.393650 5.257410 7.154590 0.000000 4.662178 9.692398 4.062528 2.099139 1.324321 1.357708 4.142788 3.494805 5.626815 4.228563 6.449670 6.418973 4.511155 4.757651 7.798072 7.769605 5.227880 5.446610 2.097025 8.350559 5.659680 0.000000 2.272717 6.110646 3.354190 2.064607 3.317553 3.930354 2.202542 1.085288 2.712746 2.934664 3.871128 2.843279 2.991167 4.300081 4.828664 4.042523 4.323730 5.324431 2.660340 4.871771 5.339193 4.151660 0.000000 3.853135 6.201998 2.535191 2.086192 2.754135 4.193667 2.144723 1.091169 2.739957 3.492573 3.344109 3.538630 4.143161 4.575632 4.451946 4.597103 5.502159 5.838599 3.232541 4.953151 6.231440 3.900994 1.775119 0.000000 5.512927 4.505450 2.266980 4.787323 4.892451 6.878387 2.726580 3.684792 2.143399 3.913837 1.080683 3.386334 5.130100 4.204529 2.148663 3.871260 6.279386 5.531878 6.082229 3.372873 6.448367 6.202049 4.315059 3.390655 0.000000 2.326264 4.489433 4.113422 4.224464 5.283714 5.968893 2.761919 3.105166 2.160499 2.871432 3.395298 1.082144 2.728008 4.007802 3.868807 2.132313 3.781740 4.792139 4.761761 3.363424 4.705951 6.166384 2.539542 3.742991 4.289181 0.000000 4.516524 6.895915 2.348116 4.334136 4.133148 5.655452 2.678473 4.066045 3.419825 2.132327 3.847882 4.356092 3.346351 1.081714 5.006461 5.411127 3.857902 2.150335 5.259534 5.658961 3.395579 4.989374 4.746613 4.626583 3.654555 4.572912 0.000000 4.426174 7.162100 0.974319 2.494587 1.979717 4.114250 1.951027 2.442237 3.216091 2.704412 3.608583 4.450225 3.877115 3.003164 5.000517 5.640552 4.931754 4.265373 3.739712 5.838342 5.089639 3.200105 3.492430 2.594993 3.146745 4.706025 2.679960 0.000000 6.889524 2.591741 4.690808 6.874229 7.233650 9.048041 4.709447 5.538124 3.415766 5.735044 2.167040 3.869406 6.701388 6.069072 1.082807 3.396123 7.779247 7.227139 8.070216 2.138849 8.012941 8.538985 5.790009 5.195776 2.500022 4.951281 5.637471 5.606489 0.000000 4.735089 2.590529 5.796893 6.476835 7.484217 8.358998 4.716644 5.154306 3.418614 5.071303 3.873043 2.165566 5.095326 5.925796 3.395917 1.082657 5.944836 6.671988 7.110927 2.141435 6.687368 8.493258 4.607258 5.414493 4.953723 2.476843 6.261901 6.591290 4.274753 0.000000 2.532088 8.392459 5.791167 4.937420 5.662199 5.203641 4.742879 5.049473 5.389094 3.410673 6.697125 5.051681 2.131338 3.858122 7.553311 6.132321 1.082709 3.401827 4.634755 7.286750 2.170518 5.750135 4.748485 6.135175 7.196350 4.184321 4.939672 5.850648 8.576936 6.265766 0.000000 5.199256 8.492920 4.718732 5.859149 5.714102 6.528351 4.680923 5.890414 5.387215 3.413984 6.031562 5.878353 3.827385 2.144498 7.006688 6.877160 3.389330 1.083518 6.340988 7.363945 2.152984 6.120514 6.332564 6.694683 6.024223 5.761364 2.472644 4.847524 7.686763 7.477017 4.307638 0.000000 2.675754 8.592591 4.905272 2.133851 3.234369 2.149779 4.017383 2.881781 5.047320 4.003101 6.261955 5.139646 3.471230 5.178178 7.332505 6.390746 4.295219 5.781584 1.078253 7.361817 5.409441 3.153799 2.560612 3.618405 6.536013 4.486820 5.845508 4.560789 8.291418 6.779153 4.358030 6.783462 0.000000 4.486409 9.168289 6.044875 6.107005 6.348613 6.341592 5.459175 6.278351 6.164062 3.915159 7.196127 6.173322 3.374403 3.399480 8.095253 7.197491 2.146550 2.158457 6.100533 8.074063 1.083447 6.452757 6.351249 7.296943 7.476801 5.631319 4.296839 6.103580 8.971441 7.500899 2.507003 2.492172 6.205959 0.000000 5.652155 10.564992 4.660407 3.139084 2.103104 2.151546 4.976325 4.477454 6.479861 5.005499 7.195836 7.362673 5.365175 5.298295 8.571043 8.709706 5.945765 5.886858 3.139175 9.219281 6.189329 1.079092 5.202166 4.795398 6.825414 7.155879 5.414538 3.720033 9.245595 9.471530 6.490750 6.410164 4.167136 6.896830 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4652233 0.1984480 0.1730430 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= 580 580 580 580 580 MxSgAt= 35 MxSgA2= 35. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1797.0392574403 35 35 35 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 -0.0393705077 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1793.0194259531 35 35 35 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 -0.0390305819 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1799.7806329054 35 35 35 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 -0.0397261018 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1802.2599450158 35 35 35 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 -0.0398775160 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1797.8585995647 35 35 35 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 -0.0394694085 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1796.6153536294 35 35 35 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 -0.0392951049 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1799.9294999778 35 35 35 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 -0.0395467506 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1796.3864560523 35 35 35 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 -0.0393750058 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1797.6279746239 35 35 35 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 -0.0394749984 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1798.1136502241 35 35 35 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 -0.0395449350 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1798.3083247783 35 35 35 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 -0.0395344354 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1798.5300960384 35 35 35 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 -0.0395464907 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1798.5719380129 35 35 35 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 -0.0395461747 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1798.4990836496 35 35 35 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 -0.0395356097 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1798.4933696627 35 35 35 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 -0.0395343364 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1798.4742216791 35 35 35 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 -0.0395323978 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1798.4665185271 35 35 35 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 -0.0395312522 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= 562 RedAO= T EigKep= 1.02D-06 NBF= 562 NBsUse= 560 1.00D-06 EigRej= 7.06D-07 NBFU= 560 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= 581 580 581 581 581 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1056.53985317349 -1056.70049390611 -0.160640732615 -1056.93362700197 -0.233133095864 -1056.97697925314 -0.043352251165 -1056.99439047454 -0.017411221404 -1056.99544393283 -0.001053458295 -1056.99555440049 -0.000110467658 -1056.99556888625 -0.000014485757 -1056.99556932430 -0.000000438051 -1056.99556941303 -0.000000088731 -1056.99556941947 -0.000000006443 -1056.99556942070 -0.000000001228 -1056.99556942077 -0.000000000064 -1056.99556942084 -0.000000000071 -1056.99556942095 -0.000000000116 -1056.99556942080 0.000000000156 -1056.99556942 16 1.053497824085e+03 -6.086272992387e+03 2.168349673778e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774175838 LenY= 3773834198 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. -1.21551244e-01 4.30700139e-01 -1.35773310e-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 9 9 8 7 7 7 6 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 0.002165389 -0.007066272 -0.012195957 0.013711748 0.000109969 -0.001692656 -0.001607629 -0.006696594 0.012692724 0.010643016 0.000778851 -0.005861929 0.002886084 -0.003602523 0.018916513 -0.014128782 0.001138207 -0.006703308 0.003788569 0.003879431 -0.008236669 0.006317671 -0.004040724 -0.004591895 0.000510575 0.000172126 0.000102523 -0.000481594 -0.000512095 0.000965697 -0.001582630 -0.004214273 0.003180372 -0.002921017 0.003982082 -0.002964647 -0.000589473 0.003882187 0.005423621 0.001239481 -0.000643361 0.005216057 0.002975494 -0.003638693 0.003064396 0.002033060 0.003803162 -0.003791161 -0.001917053 0.002779085 -0.004138175 -0.000407892 0.002021492 0.004479173 0.004892387 0.002488856 -0.016507621 -0.007774360 -0.000068829 0.000957322 -0.002305149 0.004947169 0.000166792 -0.014682552 -0.002323182 0.009422423 -0.000810421 0.002915877 -0.000418506 -0.000089502 -0.000048501 0.002036920 -0.001815202 0.000186104 0.000498313 -0.001885986 0.000335247 -0.000506988 0.000407670 -0.001729258 0.000001650 -0.001644333 -0.000834474 0.000013731 0.001518978 -0.000157094 -0.000084395 0.001542123 0.000147585 -0.000294110 0.000170599 -0.000707078 -0.001367119 -0.000159736 0.000728613 0.001371300 0.000997497 0.000677389 0.000309560 -0.000617892 0.001419926 0.000012511 -0.000379136 -0.000110406 0.000523539 0.018916513 0.004930299 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1056.99908074892 -1056.99908285744 -0.000002108522 -1056.99908284846 0.000000008984 -1056.99908288213 -0.000000033673 -1056.99908288352 -0.000000001391 -1056.99908288378 -0.000000000255 -1056.99908288380 -0.000000000024 -1056.99908288398 -0.000000000182 -1056.99908288390 0.000000000081 -1056.99908288 9 1.052907531380e+03 -6.067804555680e+03 2.159470954142e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774175838 LenY= 3773834198 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) PT110600.600S Fri Jul 2 05:23:30 2021 -1.97219806e-01 4.79177945e-01 -1.12727286e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1056.9990829 6.085E-9 6.684E-6 -13.6815908,7.3093534,6.3722374,-4.151742,-3.8399337,-0.1249616 C01 [X(C16H13F2N3O1)] -0.1783067 0.4942226 -0.0718701 -0.000000581 -0.000003850 -0.000005444 -0.000012094 0.000000382 0.000001829 -0.000005596 0.000007156 0.000003318 0.000024622 0.000012770 0.000001724 0.000000653 -0.000011270 -0.000013287 -0.000012587 -0.000019260 -0.000007426 -0.000011205 -0.000005393 -0.000003010 -0.000012511 0.000004999 0.000009721 0.000009646 -0.000001348 -0.000002406 0.000005359 -0.000006354 -0.000012851 -0.000009481 0.000007595 -0.000000532 0.000009096 0.000000754 -0.000005344 0.000008092 -0.000002722 0.000014126 -0.000005433 0.000006485 0.000004302 0.000003060 0.000002815 -0.000003280 -0.000007317 0.000001779 0.000001734 -0.000002414 0.000004308 0.000002329 0.000004302 -0.000007931 0.000002486 0.000005312 0.000000365 0.000009614 0.000015286 -0.000003276 0.000004464 -0.000002835 0.000000719 -0.000011339 -0.000005934 0.000018710 0.000010612 0.000003949 -0.000004143 -0.000001515 0.000001786 -0.000001871 -0.000001753 0.000002717 -0.000000944 0.000001312 -0.000001529 0.000002349 0.000001904 -0.000001067 -0.000000057 -0.000000559 0.000002595 -0.000002254 0.000001850 -0.000001224 0.000000731 0.000002451 -0.000001647 -0.000000347 -0.000001336 -0.000000199 -0.000001366 -0.000001550 0.000000497 0.000001334 -0.000001753 -0.000002115 0.000000471 0.000002333 -0.000000556 -0.000000577 -0.000001552 -0.000000646 -0.000000757 -0.000001172 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS24 PAULAPLA Optimization flutriafol CONF3 gas EM64L-G16RevC.01 99 C1[X(C16H13F2N3O)] 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization flutriafol CONF3 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 19 19 16 14 14 14 12 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 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 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 1 0 2 2 2 0 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/flutriafol/gas/CONF3/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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 21 22 13 20 7 28 5 8 19 22 19 22 8 9 10 23 24 11 12 13 14 15 25 16 26 17 18 27 20 29 20 30 21 31 21 32 33 34 35 1.3729 1.3561 1.4218 0.9743 1.361 1.4572 1.3487 1.3243 1.3226 1.3577 1.5546 1.5344 1.5454 1.0853 1.0912 1.3968 1.4 1.3926 1.4012 1.3945 1.0807 1.3916 1.0821 1.3852 1.391 1.0817 1.3838 1.0828 1.3862 1.0827 1.3907 1.0827 1.3936 1.0835 1.0783 1.0834 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 7 5 5 8 4 19 3 3 3 8 8 9 4 4 4 7 7 23 7 7 11 7 7 13 9 9 15 9 9 16 1 1 10 10 10 18 11 11 20 12 12 20 13 13 21 14 14 21 4 4 6 2 2 15 17 17 18 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 28 8 19 19 22 22 8 9 10 9 10 10 7 23 24 23 24 24 11 12 12 13 14 14 15 25 25 16 26 26 10 17 17 18 27 27 20 29 29 20 30 30 21 31 31 21 32 32 6 33 33 15 16 16 18 34 34 6 35 35 107.557 120.4501 109.1294 130.3201 102.8248 102.949 107.6914 107.4293 109.3094 108.2553 113.2042 110.7466 111.885 107.6966 109.0558 111.8602 107.0064 109.2932 120.328 120.8132 118.8499 125.4046 118.7384 115.8421 120.8115 119.2486 119.9392 120.9837 120.4745 118.5416 119.9598 116.2352 123.8046 121.8882 117.7934 120.317 118.7195 121.5231 119.7574 118.5514 121.6433 119.8044 118.8529 118.9452 122.2019 120.176 119.6257 120.1979 110.4579 122.7126 126.825 119.0715 118.8456 122.0829 119.4308 119.8463 120.7229 114.6357 121.7688 123.5953 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D85 D86 D87 D88 D89 D90 28 28 28 8 19 5 5 5 19 19 19 5 5 8 8 4 4 22 22 19 19 3 3 3 9 9 9 10 10 10 3 3 8 8 10 10 3 3 8 8 9 9 7 7 12 12 7 7 11 11 7 7 14 14 7 7 13 13 9 9 25 25 9 9 26 26 1 1 10 10 10 10 27 27 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 5 5 8 8 8 8 8 8 19 19 19 19 22 22 19 19 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 8 9 10 22 22 7 23 24 7 23 24 6 33 6 33 6 35 4 33 5 35 4 23 24 4 23 24 4 23 24 11 12 11 12 11 12 13 14 13 14 13 14 15 25 15 25 16 26 16 26 1 17 1 17 18 27 18 27 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 16 2 16 2 15 2 15 18 34 18 34 17 34 17 34 -46.9051 -163.3133 76.4607 176.9828 0.2631 -55.769 -179.0923 62.4093 120.165 -3.1582 -121.6566 -0.5469 178.7312 -176.8375 2.4407 0.0979 179.9378 0.5645 -178.6768 -0.4151 179.7483 69.2939 -169.7674 -50.0988 -174.8397 -53.901 65.7677 -51.6617 69.277 -171.0543 7.3412 -173.7504 -108.6957 70.2127 126.6511 -54.4405 -156.4678 24.9985 -36.4315 145.0348 85.3607 -93.173 179.1178 -1.1918 0.1881 179.8786 -178.8143 1.3408 0.11 -179.735 0.3484 -179.4206 178.9199 -0.8491 179.0724 -1.3383 0.4003 179.9896 -0.3067 179.703 -179.995 0.0146 -0.2793 -179.9323 179.5686 -0.0844 -179.1025 0.9459 0.6744 -179.2772 0.1985 179.9792 -179.3806 0.4001 -179.938 0.1321 0.0525 -179.8774 -179.7726 0.1575 -0.113 179.8171 -0.02 -179.9763 179.9299 -0.0264 -0.3964 179.5595 179.8242 -0.2199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00169 0.00316 0.00745 0.00881 0.01101 0.01430 0.01615 0.01744 0.01758 0.01777 0.01792 0.01963 0.02094 0.02125 0.02258 0.02325 0.02422 0.02496 0.02530 0.02712 0.02742 0.02907 0.02930 0.03325 0.03674 0.03995 0.04363 0.05666 0.06056 0.06755 0.07231 0.08022 0.08191 0.08674 0.10443 0.10720 0.10880 0.11028 0.11377 0.11621 0.11817 0.12148 0.12254 0.12800 0.12918 0.17107 0.17576 0.17823 0.17987 0.18361 0.18574 0.19137 0.19388 0.20345 0.21050 0.21657 0.22033 0.22751 0.24341 0.26072 0.27040 0.27948 0.28331 0.29128 0.29833 0.33542 0.33798 0.34116 0.35125 0.35269 0.35749 0.35834 0.35872 0.36028 0.36153 0.36690 0.36745 0.36940 0.37207 0.37317 0.38207 0.38772 0.40576 0.40806 0.41898 0.42169 0.42682 0.43981 0.45402 0.46846 0.46996 0.47277 0.47528 0.49561 0.51067 0.51326 0.52083 0.57395 0.60151 Angle between quadratic step and forces= 66.29 degrees. 1 2 0.00017750 0.00000002 0.00000001 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 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 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 D85 D86 D87 D88 D89 D90 2.59432 2.56258 2.68678 1.84120 2.57196 2.75363 2.54862 2.50260 2.49941 2.56570 2.93783 2.89960 2.92035 2.05090 2.06201 2.63964 2.64564 2.63157 2.64781 2.63522 2.04220 2.62981 2.04495 2.61758 2.62856 2.04414 2.61496 2.04621 2.61961 2.04593 2.62806 2.04602 2.63362 2.04755 2.03760 2.04742 2.03919 1.87722 2.10225 1.90467 2.27451 1.79463 1.79680 1.87957 1.87500 1.90781 1.88941 1.97579 1.93289 1.95276 1.87966 1.90338 1.95233 1.86761 1.90753 2.10012 2.10859 2.07432 2.18872 2.07238 2.02183 2.10856 2.08128 2.09333 2.11156 2.10268 2.06894 2.09369 2.02869 2.16080 2.12735 2.05588 2.09993 2.07205 2.12098 2.09016 2.06911 2.12308 2.09098 2.07437 2.07599 2.13282 2.09747 2.08786 2.09785 1.92785 2.14174 2.21351 2.07819 2.07425 2.13075 2.08446 2.09171 2.10701 2.00077 2.12527 2.15715 -0.81865 -2.85036 1.33449 3.08893 0.00459 -0.97335 -3.12575 1.08925 2.09728 -0.05512 -2.12331 -0.00955 3.11945 -3.08640 0.04260 0.00171 3.14051 0.00985 -3.11850 -0.00724 3.13720 1.20941 -2.96300 -0.87439 -3.05153 -0.94075 1.14786 -0.90167 1.20911 -2.98546 0.12813 -3.03252 -1.89710 1.22544 2.21048 -0.95017 -2.73088 0.43631 -0.63585 2.53133 1.48983 -1.62618 3.12619 -0.02080 0.00328 3.13947 -3.12090 0.02340 0.00192 -3.13697 0.00608 -3.13148 3.12274 -0.01482 3.12540 -0.02336 0.00699 3.14141 -0.00535 3.13641 -3.14151 0.00026 -0.00487 -3.14041 3.13406 -0.00147 -3.12593 0.01651 0.01177 -3.12898 0.00346 3.14123 -3.13078 0.00698 -3.14051 0.00230 0.00092 -3.13945 -3.13762 0.00275 -0.00197 3.13840 -0.00035 -3.14118 3.14037 -0.00046 -0.00692 3.13390 3.13852 -0.00384 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00000 -0.00001 -0.00000 -0.00004 -0.00000 0.00001 0.00002 0.00000 -0.00005 0.00004 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00002 -0.00002 0.00006 0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00004 -0.00001 -0.00000 0.00003 -0.00006 -0.00002 0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00026 0.00022 0.00026 0.00022 -0.00009 -0.00026 -0.00028 -0.00023 0.00012 0.00009 0.00015 0.00001 -0.00000 -0.00033 -0.00035 0.00015 0.00000 0.00008 0.00009 -0.00014 0.00001 -0.00003 0.00003 -0.00003 0.00001 0.00007 0.00001 -0.00002 0.00003 -0.00003 0.00018 0.00024 0.00013 0.00018 0.00015 0.00021 -0.00007 -0.00007 -0.00004 -0.00004 -0.00005 -0.00006 0.00002 0.00005 -0.00003 -0.00001 -0.00003 0.00003 0.00002 0.00008 0.00007 0.00000 0.00007 0.00001 -0.00003 -0.00002 -0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00006 -0.00007 -0.00005 -0.00004 0.00001 0.00002 0.00004 0.00004 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00004 0.00000 -0.00001 -0.00000 -0.00004 -0.00000 0.00001 0.00002 0.00000 -0.00005 0.00004 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00002 -0.00002 0.00006 0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00004 -0.00001 -0.00000 0.00003 -0.00006 -0.00002 0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00026 0.00022 0.00026 0.00022 -0.00009 -0.00026 -0.00028 -0.00023 0.00012 0.00009 0.00015 0.00001 -0.00000 -0.00033 -0.00035 0.00015 0.00000 0.00008 0.00009 -0.00014 0.00001 -0.00003 0.00003 -0.00003 0.00001 0.00007 0.00001 -0.00002 0.00003 -0.00003 0.00018 0.00024 0.00013 0.00018 0.00015 0.00021 -0.00007 -0.00007 -0.00004 -0.00004 -0.00005 -0.00006 0.00002 0.00005 -0.00003 -0.00001 -0.00003 0.00003 0.00002 0.00008 0.00007 0.00000 0.00007 0.00001 -0.00003 -0.00002 -0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00006 -0.00007 -0.00005 -0.00004 0.00001 0.00002 0.00004 0.00004 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 2.59435 2.56255 2.68678 1.84119 2.57196 2.75359 2.54861 2.50261 2.49943 2.56570 2.93779 2.89964 2.92032 2.05090 2.06202 2.63962 2.64565 2.63154 2.64784 2.63524 2.04220 2.62979 2.04495 2.61760 2.62854 2.04414 2.61495 2.04621 2.61963 2.04593 2.62804 2.04602 2.63364 2.04755 2.03760 2.04742 2.03919 1.87725 2.10223 1.90465 2.27458 1.79465 1.79679 1.87960 1.87501 1.90779 1.88942 1.97578 1.93286 1.95277 1.87970 1.90337 1.95233 1.86764 1.90746 2.10010 2.10861 2.07432 2.18873 2.07238 2.02182 2.10856 2.08131 2.09330 2.11156 2.10267 2.06895 2.09369 2.02867 2.16081 2.12735 2.05587 2.09994 2.07205 2.12095 2.09018 2.06912 2.12305 2.09099 2.07437 2.07598 2.13284 2.09747 2.08786 2.09784 1.92787 2.14175 2.21349 2.07820 2.07425 2.13073 2.08446 2.09172 2.10701 2.00076 2.12528 2.15714 -0.81839 -2.85013 1.33475 3.08915 0.00450 -0.97361 -3.12603 1.08902 2.09740 -0.05503 -2.12316 -0.00954 3.11945 -3.08673 0.04225 0.00185 3.14051 0.00993 -3.11841 -0.00739 3.13721 1.20938 -2.96297 -0.87442 -3.05151 -0.94068 1.14787 -0.90169 1.20914 -2.98549 0.12831 -3.03228 -1.89697 1.22562 2.21063 -0.94996 -2.73094 0.43623 -0.63589 2.53129 1.48977 -1.62623 3.12622 -0.02075 0.00325 3.13947 -3.12093 0.02343 0.00194 -3.13689 0.00615 -3.13148 3.12281 -0.01481 3.12538 -0.02338 0.00695 3.14138 -0.00534 3.13641 -3.14152 0.00023 -0.00488 -3.14042 3.13401 -0.00154 -3.12598 0.01647 0.01178 -3.12895 0.00350 3.14127 -3.13075 0.00701 -3.14052 0.00231 0.00092 -3.13943 -3.13762 0.00273 -0.00196 3.13840 -0.00036 -3.14119 3.14035 -0.00048 -0.00694 3.13388 3.13851 -0.00386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001035 0.000177 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.565034e-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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 21 22 13 20 7 28 5 8 19 22 19 22 8 9 10 23 24 11 12 13 14 15 25 16 26 17 18 27 20 29 20 30 21 31 21 32 33 34 35 1.3729 1.3561 1.4218 0.9743 1.361 1.4572 1.3487 1.3243 1.3226 1.3577 1.5546 1.5344 1.5454 1.0853 1.0912 1.3968 1.4 1.3926 1.4012 1.3945 1.0807 1.3916 1.0821 1.3852 1.391 1.0817 1.3838 1.0828 1.3862 1.0827 1.3907 1.0827 1.3936 1.0835 1.0783 1.0834 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 5 5 8 4 19 3 3 3 8 8 9 4 4 4 7 7 23 7 7 11 7 7 13 9 9 15 9 9 16 1 1 10 10 10 18 11 11 20 12 12 20 13 13 21 14 14 21 4 4 6 2 2 15 17 17 18 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 28 8 19 19 22 22 8 9 10 9 10 10 7 23 24 23 24 24 11 12 12 13 14 14 15 25 25 16 26 26 10 17 17 18 27 27 20 29 29 20 30 30 21 31 31 21 32 32 6 33 33 15 16 16 18 34 34 6 35 35 107.557 120.4501 109.1294 130.3201 102.8248 102.949 107.6914 107.4293 109.3094 108.2553 113.2042 110.7466 111.885 107.6966 109.0558 111.8602 107.0064 109.2932 120.328 120.8132 118.8499 125.4046 118.7384 115.8421 120.8115 119.2486 119.9392 120.9837 120.4745 118.5416 119.9598 116.2352 123.8046 121.8882 117.7934 120.317 118.7195 121.5231 119.7574 118.5514 121.6433 119.8044 118.8529 118.9452 122.2019 120.176 119.6257 120.1979 110.4579 122.7126 126.825 119.0715 118.8456 122.0829 119.4308 119.8463 120.7229 114.6357 121.7688 123.5953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 28 28 28 8 19 5 5 5 19 19 19 5 5 8 8 4 4 22 22 19 19 3 3 3 9 9 9 10 10 10 3 3 8 8 10 10 3 3 8 8 9 9 7 7 12 12 7 7 11 11 7 7 14 14 7 7 13 13 9 9 25 25 9 9 26 26 1 1 10 10 10 10 27 27 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 5 5 8 8 8 8 8 8 19 19 19 19 22 22 19 19 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 8 9 10 22 22 7 23 24 7 23 24 6 33 6 33 6 35 4 33 5 35 4 23 24 4 23 24 4 23 24 11 12 11 12 11 12 13 14 13 14 13 14 15 25 15 25 16 26 16 26 1 17 1 17 18 27 18 27 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 16 2 16 2 15 2 15 18 34 18 34 17 34 17 -46.9051 -163.3133 76.4607 176.9828 0.2631 -55.769 -179.0923 62.4093 120.165 -3.1582 -121.6566 -0.5469 178.7312 -176.8375 2.4407 0.0979 179.9378 0.5645 -178.6768 -0.4151 179.7483 69.2939 -169.7674 -50.0988 -174.8397 -53.901 65.7677 -51.6617 69.277 -171.0543 7.3412 -173.7504 -108.6957 70.2127 126.6511 -54.4405 -156.4678 24.9985 -36.4315 145.0348 85.3607 -93.173 179.1178 -1.1918 0.1881 179.8786 -178.8143 1.3408 0.11 -179.735 0.3484 -179.4206 178.9199 -0.8491 179.0724 -1.3383 0.4003 179.9896 -0.3067 179.703 -179.995 0.0146 -0.2793 -179.9323 179.5686 -0.0844 -179.1025 0.9459 0.6744 -179.2772 0.1985 179.9792 -179.3806 0.4001 -179.938 0.1321 0.0525 -179.8774 -179.7726 0.1575 -0.113 179.8171 -0.02 -179.9763 179.9299 -0.0264 -0.3964 179.5595 179.8242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1798.4665185271 35 35 35 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 -0.0395312522 0.000000 6.796492 0.000000 4.289161 6.239293 0.000000 3.095679 7.752029 2.961090 0.000000 4.214695 8.487500 2.812775 1.361024 0.000000 4.144331 9.866508 4.826816 2.194355 2.257480 0.000000 2.974312 5.665289 1.421782 2.495796 2.997775 4.508928 0.000000 2.820055 6.314035 2.404529 1.457158 2.446599 3.619779 1.554634 0.000000 3.550126 4.131021 2.383852 3.811123 4.445989 5.907313 1.534402 2.503149 0.000000 2.394462 6.391683 2.421316 2.964663 3.422607 4.428695 1.545385 2.588113 2.534277 0.000000 4.944731 3.627456 2.674881 4.781529 5.169808 6.929494 2.543636 3.494223 1.396839 3.659336 0.000000 3.217504 3.623439 3.700955 4.461913 5.370274 6.427229 2.552487 3.150100 1.400011 3.057362 2.407987 0.000000 1.372858 6.897961 3.721141 3.258291 4.015663 4.294155 2.611708 3.083784 3.386581 1.392566 4.694747 3.371462 0.000000 3.637922 6.961314 2.748379 3.995520 4.038679 5.183691 2.536475 3.800839 3.375732 1.401163 4.158021 4.038116 2.367179 0.000000 5.832009 2.361633 4.066467 6.036736 6.523108 8.204174 3.832639 4.663294 2.427195 4.816592 1.394501 2.786803 5.695438 5.288762 0.000000 4.451162 2.361017 4.807655 5.782074 6.681354 7.778566 3.837676 4.406591 2.429534 4.374277 2.790583 1.391635 4.658039 5.196092 2.423682 0.000000 2.341941 7.845130 4.838455 4.388382 4.985032 4.922555 3.894290 4.433850 4.614566 2.450367 5.859899 4.488471 1.385166 2.776216 6.792517 5.645073 0.000000 4.115763 7.894156 4.120827 4.967687 5.004160 5.727388 3.836656 4.964312 4.598784 2.440740 5.426222 5.007318 2.743938 1.390973 6.443299 6.094686 2.404380 0.000000 3.061721 8.692685 4.241403 1.348669 2.207791 1.322630 3.618468 2.546654 4.870413 3.683083 5.978437 5.251655 3.476053 4.719202 7.173274 6.572439 4.352430 5.411405 0.000000 5.604405 1.356060 4.924414 6.431939 7.149282 8.548875 4.309238 5.007140 2.774962 5.078658 2.390394 2.387961 5.654353 5.704062 1.383778 1.386238 6.676933 6.711999 7.401433 0.000000 3.618297 8.306148 4.997881 5.134596 5.417525 5.611661 4.375805 5.225788 5.116511 2.831730 6.170052 5.202958 2.389965 2.413690 7.121654 6.298692 1.390708 1.393650 5.257410 7.154590 0.000000 4.662178 9.692398 4.062528 2.099139 1.324321 1.357708 4.142788 3.494805 5.626815 4.228563 6.449670 6.418973 4.511155 4.757651 7.798072 7.769605 5.227880 5.446610 2.097025 8.350559 5.659680 0.000000 2.272717 6.110646 3.354190 2.064607 3.317553 3.930354 2.202542 1.085288 2.712746 2.934664 3.871128 2.843279 2.991167 4.300081 4.828664 4.042523 4.323730 5.324431 2.660340 4.871771 5.339193 4.151660 0.000000 3.853135 6.201998 2.535191 2.086192 2.754135 4.193667 2.144723 1.091169 2.739957 3.492573 3.344109 3.538630 4.143161 4.575632 4.451946 4.597103 5.502159 5.838599 3.232541 4.953151 6.231440 3.900994 1.775119 0.000000 5.512927 4.505450 2.266980 4.787323 4.892451 6.878387 2.726580 3.684792 2.143399 3.913837 1.080683 3.386334 5.130100 4.204529 2.148663 3.871260 6.279386 5.531878 6.082229 3.372873 6.448367 6.202049 4.315059 3.390655 0.000000 2.326264 4.489433 4.113422 4.224464 5.283714 5.968893 2.761919 3.105166 2.160499 2.871432 3.395298 1.082144 2.728008 4.007802 3.868807 2.132313 3.781740 4.792139 4.761761 3.363424 4.705951 6.166384 2.539542 3.742991 4.289181 0.000000 4.516524 6.895915 2.348116 4.334136 4.133148 5.655452 2.678473 4.066045 3.419825 2.132327 3.847882 4.356092 3.346351 1.081714 5.006461 5.411127 3.857902 2.150335 5.259534 5.658961 3.395579 4.989374 4.746613 4.626583 3.654555 4.572912 0.000000 4.426174 7.162100 0.974319 2.494587 1.979717 4.114250 1.951027 2.442237 3.216091 2.704412 3.608583 4.450225 3.877115 3.003164 5.000517 5.640552 4.931754 4.265373 3.739712 5.838342 5.089639 3.200105 3.492430 2.594993 3.146745 4.706025 2.679960 0.000000 6.889524 2.591741 4.690808 6.874229 7.233650 9.048041 4.709447 5.538124 3.415766 5.735044 2.167040 3.869406 6.701388 6.069072 1.082807 3.396123 7.779247 7.227139 8.070216 2.138849 8.012941 8.538985 5.790009 5.195776 2.500022 4.951281 5.637471 5.606489 0.000000 4.735089 2.590529 5.796893 6.476835 7.484217 8.358998 4.716644 5.154306 3.418614 5.071303 3.873043 2.165566 5.095326 5.925796 3.395917 1.082657 5.944836 6.671988 7.110927 2.141435 6.687368 8.493258 4.607258 5.414493 4.953723 2.476843 6.261901 6.591290 4.274753 0.000000 2.532088 8.392459 5.791167 4.937420 5.662199 5.203641 4.742879 5.049473 5.389094 3.410673 6.697125 5.051681 2.131338 3.858122 7.553311 6.132321 1.082709 3.401827 4.634755 7.286750 2.170518 5.750135 4.748485 6.135175 7.196350 4.184321 4.939672 5.850648 8.576936 6.265766 0.000000 5.199256 8.492920 4.718732 5.859149 5.714102 6.528351 4.680923 5.890414 5.387215 3.413984 6.031562 5.878353 3.827385 2.144498 7.006688 6.877160 3.389330 1.083518 6.340988 7.363945 2.152984 6.120514 6.332564 6.694683 6.024223 5.761364 2.472644 4.847524 7.686763 7.477017 4.307638 0.000000 2.675754 8.592591 4.905272 2.133851 3.234369 2.149779 4.017383 2.881781 5.047320 4.003101 6.261955 5.139646 3.471230 5.178178 7.332505 6.390746 4.295219 5.781584 1.078253 7.361817 5.409441 3.153799 2.560612 3.618405 6.536013 4.486820 5.845508 4.560789 8.291418 6.779153 4.358030 6.783462 0.000000 4.486409 9.168289 6.044875 6.107005 6.348613 6.341592 5.459175 6.278351 6.164062 3.915159 7.196127 6.173322 3.374403 3.399480 8.095253 7.197491 2.146550 2.158457 6.100533 8.074063 1.083447 6.452757 6.351249 7.296943 7.476801 5.631319 4.296839 6.103580 8.971441 7.500899 2.507003 2.492172 6.205959 0.000000 5.652155 10.564992 4.660407 3.139084 2.103104 2.151546 4.976325 4.477454 6.479861 5.005499 7.195836 7.362673 5.365175 5.298295 8.571043 8.709706 5.945765 5.886858 3.139175 9.219281 6.189329 1.079092 5.202166 4.795398 6.825414 7.155879 5.414538 3.720033 9.245595 9.471530 6.490750 6.410164 4.167136 6.896830 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4652233 0.1984480 0.1730430 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= 562 RedAO= T EigKep= 1.02D-06 NBF= 562 NBsUse= 560 1.00D-06 EigRej= 7.06D-07 NBFU= 560 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= 581 580 581 581 581 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1056.99908288406 -1056.99908288376 0.000000000295 -1056.99908288 2 1.052907531513e+03 -6.067804556510e+03 2.159470954839e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774175838 LenY= 3773834198 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10816 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 105 IRICut= 262 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.18% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.76D-14 1.00D-09 XBig12= 2.30D+02 4.73D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.76D-14 1.00D-09 XBig12= 6.52D+01 1.05D+00. 105 vectors produced by pass 2 Test12= 3.76D-14 1.00D-09 XBig12= 5.93D-01 6.26D-02. 105 vectors produced by pass 3 Test12= 3.76D-14 1.00D-09 XBig12= 3.05D-03 3.81D-03. 105 vectors produced by pass 4 Test12= 3.76D-14 1.00D-09 XBig12= 7.82D-06 2.17D-04. 104 vectors produced by pass 5 Test12= 3.76D-14 1.00D-09 XBig12= 1.14D-08 1.06D-05. 45 vectors produced by pass 6 Test12= 3.76D-14 1.00D-09 XBig12= 1.47D-11 2.66D-07. 3 vectors produced by pass 7 Test12= 3.76D-14 1.00D-09 XBig12= 1.91D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 677 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.150 -15.950 177.936 1.678 -10.504 186.992 334.351 -30.186 268.615 8.287 -31.258 347.410 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT73417.400S Fri Jul 2 06:40:04 2021 -1.97219688e-01 4.79177552e-01 -1.12727196e-01 2.39149827e+02 -1.59504580e+01 1.77935535e+02 1.67787288e+00 -1.05035775e+01 1.86992091e+02 -1.8305 -0.0008 -0.0005 0.0003 2.2758 5.1147 27.8431 40.8397 49.4980 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8426 40.8347 49.4937 50.3335 82.7033 89.9029 129.1976 171.4249 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AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flutriafol/gas/CONF3/opt-b3ly #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 flutriafol CONF3 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 19 19 16 14 14 14 12 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 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 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 1 0 2 2 2 0 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1798.4665185271 35 35 35 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 -0.0395312522 0.000000 6.796492 0.000000 4.289161 6.239293 0.000000 3.095679 7.752029 2.961090 0.000000 4.214695 8.487500 2.812775 1.361024 0.000000 4.144331 9.866508 4.826816 2.194355 2.257480 0.000000 2.974312 5.665289 1.421782 2.495796 2.997775 4.508928 0.000000 2.820055 6.314035 2.404529 1.457158 2.446599 3.619779 1.554634 0.000000 3.550126 4.131021 2.383852 3.811123 4.445989 5.907313 1.534402 2.503149 0.000000 2.394462 6.391683 2.421316 2.964663 3.422607 4.428695 1.545385 2.588113 2.534277 0.000000 4.944731 3.627456 2.674881 4.781529 5.169808 6.929494 2.543636 3.494223 1.396839 3.659336 0.000000 3.217504 3.623439 3.700955 4.461913 5.370274 6.427229 2.552487 3.150100 1.400011 3.057362 2.407987 0.000000 1.372858 6.897961 3.721141 3.258291 4.015663 4.294155 2.611708 3.083784 3.386581 1.392566 4.694747 3.371462 0.000000 3.637922 6.961314 2.748379 3.995520 4.038679 5.183691 2.536475 3.800839 3.375732 1.401163 4.158021 4.038116 2.367179 0.000000 5.832009 2.361633 4.066467 6.036736 6.523108 8.204174 3.832639 4.663294 2.427195 4.816592 1.394501 2.786803 5.695438 5.288762 0.000000 4.451162 2.361017 4.807655 5.782074 6.681354 7.778566 3.837676 4.406591 2.429534 4.374277 2.790583 1.391635 4.658039 5.196092 2.423682 0.000000 2.341941 7.845130 4.838455 4.388382 4.985032 4.922555 3.894290 4.433850 4.614566 2.450367 5.859899 4.488471 1.385166 2.776216 6.792517 5.645073 0.000000 4.115763 7.894156 4.120827 4.967687 5.004160 5.727388 3.836656 4.964312 4.598784 2.440740 5.426222 5.007318 2.743938 1.390973 6.443299 6.094686 2.404380 0.000000 3.061721 8.692685 4.241403 1.348669 2.207791 1.322630 3.618468 2.546654 4.870413 3.683083 5.978437 5.251655 3.476053 4.719202 7.173274 6.572439 4.352430 5.411405 0.000000 5.604405 1.356060 4.924414 6.431939 7.149282 8.548875 4.309238 5.007140 2.774962 5.078658 2.390394 2.387961 5.654353 5.704062 1.383778 1.386238 6.676933 6.711999 7.401433 0.000000 3.618297 8.306148 4.997881 5.134596 5.417525 5.611661 4.375805 5.225788 5.116511 2.831730 6.170052 5.202958 2.389965 2.413690 7.121654 6.298692 1.390708 1.393650 5.257410 7.154590 0.000000 4.662178 9.692398 4.062528 2.099139 1.324321 1.357708 4.142788 3.494805 5.626815 4.228563 6.449670 6.418973 4.511155 4.757651 7.798072 7.769605 5.227880 5.446610 2.097025 8.350559 5.659680 0.000000 2.272717 6.110646 3.354190 2.064607 3.317553 3.930354 2.202542 1.085288 2.712746 2.934664 3.871128 2.843279 2.991167 4.300081 4.828664 4.042523 4.323730 5.324431 2.660340 4.871771 5.339193 4.151660 0.000000 3.853135 6.201998 2.535191 2.086192 2.754135 4.193667 2.144723 1.091169 2.739957 3.492573 3.344109 3.538630 4.143161 4.575632 4.451946 4.597103 5.502159 5.838599 3.232541 4.953151 6.231440 3.900994 1.775119 0.000000 5.512927 4.505450 2.266980 4.787323 4.892451 6.878387 2.726580 3.684792 2.143399 3.913837 1.080683 3.386334 5.130100 4.204529 2.148663 3.871260 6.279386 5.531878 6.082229 3.372873 6.448367 6.202049 4.315059 3.390655 0.000000 2.326264 4.489433 4.113422 4.224464 5.283714 5.968893 2.761919 3.105166 2.160499 2.871432 3.395298 1.082144 2.728008 4.007802 3.868807 2.132313 3.781740 4.792139 4.761761 3.363424 4.705951 6.166384 2.539542 3.742991 4.289181 0.000000 4.516524 6.895915 2.348116 4.334136 4.133148 5.655452 2.678473 4.066045 3.419825 2.132327 3.847882 4.356092 3.346351 1.081714 5.006461 5.411127 3.857902 2.150335 5.259534 5.658961 3.395579 4.989374 4.746613 4.626583 3.654555 4.572912 0.000000 4.426174 7.162100 0.974319 2.494587 1.979717 4.114250 1.951027 2.442237 3.216091 2.704412 3.608583 4.450225 3.877115 3.003164 5.000517 5.640552 4.931754 4.265373 3.739712 5.838342 5.089639 3.200105 3.492430 2.594993 3.146745 4.706025 2.679960 0.000000 6.889524 2.591741 4.690808 6.874229 7.233650 9.048041 4.709447 5.538124 3.415766 5.735044 2.167040 3.869406 6.701388 6.069072 1.082807 3.396123 7.779247 7.227139 8.070216 2.138849 8.012941 8.538985 5.790009 5.195776 2.500022 4.951281 5.637471 5.606489 0.000000 4.735089 2.590529 5.796893 6.476835 7.484217 8.358998 4.716644 5.154306 3.418614 5.071303 3.873043 2.165566 5.095326 5.925796 3.395917 1.082657 5.944836 6.671988 7.110927 2.141435 6.687368 8.493258 4.607258 5.414493 4.953723 2.476843 6.261901 6.591290 4.274753 0.000000 2.532088 8.392459 5.791167 4.937420 5.662199 5.203641 4.742879 5.049473 5.389094 3.410673 6.697125 5.051681 2.131338 3.858122 7.553311 6.132321 1.082709 3.401827 4.634755 7.286750 2.170518 5.750135 4.748485 6.135175 7.196350 4.184321 4.939672 5.850648 8.576936 6.265766 0.000000 5.199256 8.492920 4.718732 5.859149 5.714102 6.528351 4.680923 5.890414 5.387215 3.413984 6.031562 5.878353 3.827385 2.144498 7.006688 6.877160 3.389330 1.083518 6.340988 7.363945 2.152984 6.120514 6.332564 6.694683 6.024223 5.761364 2.472644 4.847524 7.686763 7.477017 4.307638 0.000000 2.675754 8.592591 4.905272 2.133851 3.234369 2.149779 4.017383 2.881781 5.047320 4.003101 6.261955 5.139646 3.471230 5.178178 7.332505 6.390746 4.295219 5.781584 1.078253 7.361817 5.409441 3.153799 2.560612 3.618405 6.536013 4.486820 5.845508 4.560789 8.291418 6.779153 4.358030 6.783462 0.000000 4.486409 9.168289 6.044875 6.107005 6.348613 6.341592 5.459175 6.278351 6.164062 3.915159 7.196127 6.173322 3.374403 3.399480 8.095253 7.197491 2.146550 2.158457 6.100533 8.074063 1.083447 6.452757 6.351249 7.296943 7.476801 5.631319 4.296839 6.103580 8.971441 7.500899 2.507003 2.492172 6.205959 0.000000 5.652155 10.564992 4.660407 3.139084 2.103104 2.151546 4.976325 4.477454 6.479861 5.005499 7.195836 7.362673 5.365175 5.298295 8.571043 8.709706 5.945765 5.886858 3.139175 9.219281 6.189329 1.079092 5.202166 4.795398 6.825414 7.155879 5.414538 3.720033 9.245595 9.471530 6.490750 6.410164 4.167136 6.896830 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4652233 0.1984480 0.1730430 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= 562 RedAO= T EigKep= 1.02D-06 NBF= 562 NBsUse= 560 1.00D-06 EigRej= 7.06D-07 NBFU= 560 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= 581 580 581 581 581 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1056.99908288386 -1056.99908288 1 1.052907531372e+03 -6.067804559219e+03 2.159470957688e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774175838 LenY= 3773834198 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. PT506.800S Fri Jul 2 06:40:37 2021 GINC-BELVIS24 PAULAPLA 02-Jul-2021 0 Wavefunction flutriafol CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1056.9990829 RMSD=5.337e-09 Dipole=-0.1783065,0.4942222,-0.07187 Quadrupole=-13.6815946,7.3093543,6.3722403,-4.1517416,-3.8399345,-0.1249625 PG=C01 [X(C16H13F2N3O1)] 0 -0.790154572 1.0568071089 -1.9108627253 0 5.6341244533 -0.300374268 -0.1561525816 0 -0.2555110153 -1.206101234 1.6933433607 0 -2.0054943803 -1.5086263442 -0.676063557 0 -2.6831084816 -1.8819853194 0.4436810457 0 -4.1284850515 -1.2896295899 -1.1861091018 0 0.0078229018 -0.5608365318 0.45408834 0 -0.5488950629 -1.4683551523 -0.6787676182 0 1.5315672725 -0.4743620474 0.2956098235 0 -0.6219957218 0.8503081849 0.4687444745 0 2.3730330001 -1.1189491244 1.2053364874 0 2.1028180212 0.229584361 -0.7712368686 0 -0.9822226891 1.5847630994 -0.6582214845 0 -0.8338594542 1.480723475 1.7020111885 0 3.7588274869 -1.0622356707 1.0604575547 0 3.4838041586 0.289816684 -0.9321666617 0 -1.5348103846 2.8538905883 -0.6067663179 0 -1.3784984099 2.7575658622 1.790593339 0 -2.8900840753 -1.1535422803 -1.6301734251 0 4.2874948253 -0.3591006814 -0.0076967201 0 -1.73556933 3.4486277485 0.6342225511 0 -3.9490358004 -1.7312448835 0.0851677239 0 -0.2300020577 -1.1314562865 -1.6599185187 0 -0.1643750491 -2.473802138 -0.5002431342 0 1.9390073755 -1.6625440422 2.0323810462 0 1.4757899491 0.7421308611 -1.4889878438 0 -0.5651684239 0.9383002424 2.5984973196 0 -1.1837348484 -1.5019040402 1.6792773754 0 4.4219140962 -1.5535715609 1.7614401844 0 3.936938666 0.8319240907 -1.7524928645 0 -1.7966738252 3.3493455149 -1.533162386 0 -1.526816827 3.2102789793 2.7637651969 0 -2.5874917459 -0.8006341889 -2.6030680909 0 -2.1670491802 4.4406959982 0.6932340559 0 -4.7609401142 -1.94939835 0.7616730348 Gaussian 16 2-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H13F2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flutriafol/gas/CONF3/opt-b3ly #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 flutriafol CONF3 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 19 19 16 14 14 14 12 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 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 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 1 0 2 2 2 0 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1798.4665185271 35 35 35 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 -0.0395312522 0.000000 6.796492 0.000000 4.289161 6.239293 0.000000 3.095679 7.752029 2.961090 0.000000 4.214695 8.487500 2.812775 1.361024 0.000000 4.144331 9.866508 4.826816 2.194355 2.257480 0.000000 2.974312 5.665289 1.421782 2.495796 2.997775 4.508928 0.000000 2.820055 6.314035 2.404529 1.457158 2.446599 3.619779 1.554634 0.000000 3.550126 4.131021 2.383852 3.811123 4.445989 5.907313 1.534402 2.503149 0.000000 2.394462 6.391683 2.421316 2.964663 3.422607 4.428695 1.545385 2.588113 2.534277 0.000000 4.944731 3.627456 2.674881 4.781529 5.169808 6.929494 2.543636 3.494223 1.396839 3.659336 0.000000 3.217504 3.623439 3.700955 4.461913 5.370274 6.427229 2.552487 3.150100 1.400011 3.057362 2.407987 0.000000 1.372858 6.897961 3.721141 3.258291 4.015663 4.294155 2.611708 3.083784 3.386581 1.392566 4.694747 3.371462 0.000000 3.637922 6.961314 2.748379 3.995520 4.038679 5.183691 2.536475 3.800839 3.375732 1.401163 4.158021 4.038116 2.367179 0.000000 5.832009 2.361633 4.066467 6.036736 6.523108 8.204174 3.832639 4.663294 2.427195 4.816592 1.394501 2.786803 5.695438 5.288762 0.000000 4.451162 2.361017 4.807655 5.782074 6.681354 7.778566 3.837676 4.406591 2.429534 4.374277 2.790583 1.391635 4.658039 5.196092 2.423682 0.000000 2.341941 7.845130 4.838455 4.388382 4.985032 4.922555 3.894290 4.433850 4.614566 2.450367 5.859899 4.488471 1.385166 2.776216 6.792517 5.645073 0.000000 4.115763 7.894156 4.120827 4.967687 5.004160 5.727388 3.836656 4.964312 4.598784 2.440740 5.426222 5.007318 2.743938 1.390973 6.443299 6.094686 2.404380 0.000000 3.061721 8.692685 4.241403 1.348669 2.207791 1.322630 3.618468 2.546654 4.870413 3.683083 5.978437 5.251655 3.476053 4.719202 7.173274 6.572439 4.352430 5.411405 0.000000 5.604405 1.356060 4.924414 6.431939 7.149282 8.548875 4.309238 5.007140 2.774962 5.078658 2.390394 2.387961 5.654353 5.704062 1.383778 1.386238 6.676933 6.711999 7.401433 0.000000 3.618297 8.306148 4.997881 5.134596 5.417525 5.611661 4.375805 5.225788 5.116511 2.831730 6.170052 5.202958 2.389965 2.413690 7.121654 6.298692 1.390708 1.393650 5.257410 7.154590 0.000000 4.662178 9.692398 4.062528 2.099139 1.324321 1.357708 4.142788 3.494805 5.626815 4.228563 6.449670 6.418973 4.511155 4.757651 7.798072 7.769605 5.227880 5.446610 2.097025 8.350559 5.659680 0.000000 2.272717 6.110646 3.354190 2.064607 3.317553 3.930354 2.202542 1.085288 2.712746 2.934664 3.871128 2.843279 2.991167 4.300081 4.828664 4.042523 4.323730 5.324431 2.660340 4.871771 5.339193 4.151660 0.000000 3.853135 6.201998 2.535191 2.086192 2.754135 4.193667 2.144723 1.091169 2.739957 3.492573 3.344109 3.538630 4.143161 4.575632 4.451946 4.597103 5.502159 5.838599 3.232541 4.953151 6.231440 3.900994 1.775119 0.000000 5.512927 4.505450 2.266980 4.787323 4.892451 6.878387 2.726580 3.684792 2.143399 3.913837 1.080683 3.386334 5.130100 4.204529 2.148663 3.871260 6.279386 5.531878 6.082229 3.372873 6.448367 6.202049 4.315059 3.390655 0.000000 2.326264 4.489433 4.113422 4.224464 5.283714 5.968893 2.761919 3.105166 2.160499 2.871432 3.395298 1.082144 2.728008 4.007802 3.868807 2.132313 3.781740 4.792139 4.761761 3.363424 4.705951 6.166384 2.539542 3.742991 4.289181 0.000000 4.516524 6.895915 2.348116 4.334136 4.133148 5.655452 2.678473 4.066045 3.419825 2.132327 3.847882 4.356092 3.346351 1.081714 5.006461 5.411127 3.857902 2.150335 5.259534 5.658961 3.395579 4.989374 4.746613 4.626583 3.654555 4.572912 0.000000 4.426174 7.162100 0.974319 2.494587 1.979717 4.114250 1.951027 2.442237 3.216091 2.704412 3.608583 4.450225 3.877115 3.003164 5.000517 5.640552 4.931754 4.265373 3.739712 5.838342 5.089639 3.200105 3.492430 2.594993 3.146745 4.706025 2.679960 0.000000 6.889524 2.591741 4.690808 6.874229 7.233650 9.048041 4.709447 5.538124 3.415766 5.735044 2.167040 3.869406 6.701388 6.069072 1.082807 3.396123 7.779247 7.227139 8.070216 2.138849 8.012941 8.538985 5.790009 5.195776 2.500022 4.951281 5.637471 5.606489 0.000000 4.735089 2.590529 5.796893 6.476835 7.484217 8.358998 4.716644 5.154306 3.418614 5.071303 3.873043 2.165566 5.095326 5.925796 3.395917 1.082657 5.944836 6.671988 7.110927 2.141435 6.687368 8.493258 4.607258 5.414493 4.953723 2.476843 6.261901 6.591290 4.274753 0.000000 2.532088 8.392459 5.791167 4.937420 5.662199 5.203641 4.742879 5.049473 5.389094 3.410673 6.697125 5.051681 2.131338 3.858122 7.553311 6.132321 1.082709 3.401827 4.634755 7.286750 2.170518 5.750135 4.748485 6.135175 7.196350 4.184321 4.939672 5.850648 8.576936 6.265766 0.000000 5.199256 8.492920 4.718732 5.859149 5.714102 6.528351 4.680923 5.890414 5.387215 3.413984 6.031562 5.878353 3.827385 2.144498 7.006688 6.877160 3.389330 1.083518 6.340988 7.363945 2.152984 6.120514 6.332564 6.694683 6.024223 5.761364 2.472644 4.847524 7.686763 7.477017 4.307638 0.000000 2.675754 8.592591 4.905272 2.133851 3.234369 2.149779 4.017383 2.881781 5.047320 4.003101 6.261955 5.139646 3.471230 5.178178 7.332505 6.390746 4.295219 5.781584 1.078253 7.361817 5.409441 3.153799 2.560612 3.618405 6.536013 4.486820 5.845508 4.560789 8.291418 6.779153 4.358030 6.783462 0.000000 4.486409 9.168289 6.044875 6.107005 6.348613 6.341592 5.459175 6.278351 6.164062 3.915159 7.196127 6.173322 3.374403 3.399480 8.095253 7.197491 2.146550 2.158457 6.100533 8.074063 1.083447 6.452757 6.351249 7.296943 7.476801 5.631319 4.296839 6.103580 8.971441 7.500899 2.507003 2.492172 6.205959 0.000000 5.652155 10.564992 4.660407 3.139084 2.103104 2.151546 4.976325 4.477454 6.479861 5.005499 7.195836 7.362673 5.365175 5.298295 8.571043 8.709706 5.945765 5.886858 3.139175 9.219281 6.189329 1.079092 5.202166 4.795398 6.825414 7.155879 5.414538 3.720033 9.245595 9.471530 6.490750 6.410164 4.167136 6.896830 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4652233 0.1984480 0.1730430 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= 562 RedAO= T EigKep= 1.02D-06 NBF= 562 NBsUse= 560 1.00D-06 EigRej= 7.06D-07 NBFU= 560 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= 581 580 581 581 581 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1056.99908288386 -1056.99908288 1 1.052907531372e+03 -6.067804559219e+03 2.159470957688e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774175838 LenY= 3773834198 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 5.1250 241.92 0.0156 0.000 75 80 -0.18578 75 83 -0.15525 77 79 0.18721 77 80 -0.12063 78 79 0.45945 78 80 0.33477 78 81 -0.15862 -1056.81074438 2 Singlet-A 5.2461 236.34 0.0003 0.000 75 79 -0.16465 75 80 0.14324 75 83 0.10276 76 80 0.26250 76 82 0.14795 77 79 0.40504 78 81 0.34538 78 82 0.17190 3 Singlet-A 5.3327 232.50 0.0618 0.000 77 79 -0.16593 78 79 0.49418 78 80 -0.38409 78 81 0.21586 4 Singlet-A 5.5437 223.65 0.0500 0.000 75 80 0.11391 76 80 -0.12980 76 82 -0.12778 77 79 -0.23129 77 80 0.12634 78 80 0.42180 78 81 0.40268 5 Singlet-A 5.7246 216.58 0.0153 0.000 75 80 -0.12441 76 79 -0.16832 76 80 0.20608 77 80 0.54093 78 81 -0.10684 78 82 -0.28922 78 83 0.12369 6 Singlet-A 5.7747 214.70 0.0051 0.000 76 79 -0.24809 76 80 -0.13883 77 80 0.20316 78 81 -0.18141 78 82 0.54394 78 83 0.12815 7 Singlet-A 5.8156 213.19 0.0152 0.000 75 79 -0.36781 76 79 0.38419 76 80 0.12115 76 81 -0.16821 77 81 -0.33168 8 Singlet-A 5.8602 211.57 0.0168 0.000 75 79 0.47065 75 80 0.16152 75 81 0.18371 76 79 0.18302 77 79 0.23815 77 81 -0.26191 78 83 0.16565 9 Singlet-A 5.9051 209.96 0.0229 0.000 75 79 0.13395 76 80 0.48186 76 81 -0.12787 76 82 -0.16924 77 79 -0.19751 77 80 -0.15897 77 81 0.14678 78 83 0.26668 10 Singlet-A 5.9365 208.85 0.0410 0.000 74 79 -0.10723 75 79 0.12207 76 79 0.29368 77 80 0.16309 77 81 0.41311 77 82 -0.34191 78 82 0.15676 78 83 -0.10366 PT32062.900S Fri Jul 2 07:14:03 2021 GINC-BELVIS24 PAULAPLA 02-Jul-2021 0 Electronic spectrum flutriafol CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1056.9990829 RMSD=6.271e-09 PG=C01 [X(C16H13F2N3O1)] 0 -0.790154572 1.0568071089 -1.9108627253 0 5.6341244533 -0.300374268 -0.1561525816 0 -0.2555110153 -1.206101234 1.6933433607 0 -2.0054943803 -1.5086263442 -0.676063557 0 -2.6831084816 -1.8819853194 0.4436810457 0 -4.1284850515 -1.2896295899 -1.1861091018 0 0.0078229018 -0.5608365318 0.45408834 0 -0.5488950629 -1.4683551523 -0.6787676182 0 1.5315672725 -0.4743620474 0.2956098235 0 -0.6219957218 0.8503081849 0.4687444745 0 2.3730330001 -1.1189491244 1.2053364874 0 2.1028180212 0.229584361 -0.7712368686 0 -0.9822226891 1.5847630994 -0.6582214845 0 -0.8338594542 1.480723475 1.7020111885 0 3.7588274869 -1.0622356707 1.0604575547 0 3.4838041586 0.289816684 -0.9321666617 0 -1.5348103846 2.8538905883 -0.6067663179 0 -1.3784984099 2.7575658622 1.790593339 0 -2.8900840753 -1.1535422803 -1.6301734251 0 4.2874948253 -0.3591006814 -0.0076967201 0 -1.73556933 3.4486277485 0.6342225511 0 -3.9490358004 -1.7312448835 0.0851677239 0 -0.2300020577 -1.1314562865 -1.6599185187 0 -0.1643750491 -2.473802138 -0.5002431342 0 1.9390073755 -1.6625440422 2.0323810462 0 1.4757899491 0.7421308611 -1.4889878438 0 -0.5651684239 0.9383002424 2.5984973196 0 -1.1837348484 -1.5019040402 1.6792773754 0 4.4219140962 -1.5535715609 1.7614401844 0 3.936938666 0.8319240907 -1.7524928645 0 -1.7966738252 3.3493455149 -1.533162386 0 -1.526816827 3.2102789793 2.7637651969 0 -2.5874917459 -0.8006341889 -2.6030680909 0 -2.1670491802 4.4406959982 0.6932340559 0 -4.7609401142 -1.94939835 0.7616730348 Gaussian 16 2-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H13F2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flutriafol/gas/CONF3/opt-b3ly #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 flutriafol CONF3 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 19 19 16 14 14 14 12 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 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 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 1 0 2 2 2 0 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1107 A 975 A 975 1419 1107 78 78 1798.4665185271 35 35 35 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 -0.0395312522 0.000000 6.796492 0.000000 4.289161 6.239293 0.000000 3.095679 7.752029 2.961090 0.000000 4.214695 8.487500 2.812775 1.361024 0.000000 4.144331 9.866508 4.826816 2.194355 2.257480 0.000000 2.974312 5.665289 1.421782 2.495796 2.997775 4.508928 0.000000 2.820055 6.314035 2.404529 1.457158 2.446599 3.619779 1.554634 0.000000 3.550126 4.131021 2.383852 3.811123 4.445989 5.907313 1.534402 2.503149 0.000000 2.394462 6.391683 2.421316 2.964663 3.422607 4.428695 1.545385 2.588113 2.534277 0.000000 4.944731 3.627456 2.674881 4.781529 5.169808 6.929494 2.543636 3.494223 1.396839 3.659336 0.000000 3.217504 3.623439 3.700955 4.461913 5.370274 6.427229 2.552487 3.150100 1.400011 3.057362 2.407987 0.000000 1.372858 6.897961 3.721141 3.258291 4.015663 4.294155 2.611708 3.083784 3.386581 1.392566 4.694747 3.371462 0.000000 3.637922 6.961314 2.748379 3.995520 4.038679 5.183691 2.536475 3.800839 3.375732 1.401163 4.158021 4.038116 2.367179 0.000000 5.832009 2.361633 4.066467 6.036736 6.523108 8.204174 3.832639 4.663294 2.427195 4.816592 1.394501 2.786803 5.695438 5.288762 0.000000 4.451162 2.361017 4.807655 5.782074 6.681354 7.778566 3.837676 4.406591 2.429534 4.374277 2.790583 1.391635 4.658039 5.196092 2.423682 0.000000 2.341941 7.845130 4.838455 4.388382 4.985032 4.922555 3.894290 4.433850 4.614566 2.450367 5.859899 4.488471 1.385166 2.776216 6.792517 5.645073 0.000000 4.115763 7.894156 4.120827 4.967687 5.004160 5.727388 3.836656 4.964312 4.598784 2.440740 5.426222 5.007318 2.743938 1.390973 6.443299 6.094686 2.404380 0.000000 3.061721 8.692685 4.241403 1.348669 2.207791 1.322630 3.618468 2.546654 4.870413 3.683083 5.978437 5.251655 3.476053 4.719202 7.173274 6.572439 4.352430 5.411405 0.000000 5.604405 1.356060 4.924414 6.431939 7.149282 8.548875 4.309238 5.007140 2.774962 5.078658 2.390394 2.387961 5.654353 5.704062 1.383778 1.386238 6.676933 6.711999 7.401433 0.000000 3.618297 8.306148 4.997881 5.134596 5.417525 5.611661 4.375805 5.225788 5.116511 2.831730 6.170052 5.202958 2.389965 2.413690 7.121654 6.298692 1.390708 1.393650 5.257410 7.154590 0.000000 4.662178 9.692398 4.062528 2.099139 1.324321 1.357708 4.142788 3.494805 5.626815 4.228563 6.449670 6.418973 4.511155 4.757651 7.798072 7.769605 5.227880 5.446610 2.097025 8.350559 5.659680 0.000000 2.272717 6.110646 3.354190 2.064607 3.317553 3.930354 2.202542 1.085288 2.712746 2.934664 3.871128 2.843279 2.991167 4.300081 4.828664 4.042523 4.323730 5.324431 2.660340 4.871771 5.339193 4.151660 0.000000 3.853135 6.201998 2.535191 2.086192 2.754135 4.193667 2.144723 1.091169 2.739957 3.492573 3.344109 3.538630 4.143161 4.575632 4.451946 4.597103 5.502159 5.838599 3.232541 4.953151 6.231440 3.900994 1.775119 0.000000 5.512927 4.505450 2.266980 4.787323 4.892451 6.878387 2.726580 3.684792 2.143399 3.913837 1.080683 3.386334 5.130100 4.204529 2.148663 3.871260 6.279386 5.531878 6.082229 3.372873 6.448367 6.202049 4.315059 3.390655 0.000000 2.326264 4.489433 4.113422 4.224464 5.283714 5.968893 2.761919 3.105166 2.160499 2.871432 3.395298 1.082144 2.728008 4.007802 3.868807 2.132313 3.781740 4.792139 4.761761 3.363424 4.705951 6.166384 2.539542 3.742991 4.289181 0.000000 4.516524 6.895915 2.348116 4.334136 4.133148 5.655452 2.678473 4.066045 3.419825 2.132327 3.847882 4.356092 3.346351 1.081714 5.006461 5.411127 3.857902 2.150335 5.259534 5.658961 3.395579 4.989374 4.746613 4.626583 3.654555 4.572912 0.000000 4.426174 7.162100 0.974319 2.494587 1.979717 4.114250 1.951027 2.442237 3.216091 2.704412 3.608583 4.450225 3.877115 3.003164 5.000517 5.640552 4.931754 4.265373 3.739712 5.838342 5.089639 3.200105 3.492430 2.594993 3.146745 4.706025 2.679960 0.000000 6.889524 2.591741 4.690808 6.874229 7.233650 9.048041 4.709447 5.538124 3.415766 5.735044 2.167040 3.869406 6.701388 6.069072 1.082807 3.396123 7.779247 7.227139 8.070216 2.138849 8.012941 8.538985 5.790009 5.195776 2.500022 4.951281 5.637471 5.606489 0.000000 4.735089 2.590529 5.796893 6.476835 7.484217 8.358998 4.716644 5.154306 3.418614 5.071303 3.873043 2.165566 5.095326 5.925796 3.395917 1.082657 5.944836 6.671988 7.110927 2.141435 6.687368 8.493258 4.607258 5.414493 4.953723 2.476843 6.261901 6.591290 4.274753 0.000000 2.532088 8.392459 5.791167 4.937420 5.662199 5.203641 4.742879 5.049473 5.389094 3.410673 6.697125 5.051681 2.131338 3.858122 7.553311 6.132321 1.082709 3.401827 4.634755 7.286750 2.170518 5.750135 4.748485 6.135175 7.196350 4.184321 4.939672 5.850648 8.576936 6.265766 0.000000 5.199256 8.492920 4.718732 5.859149 5.714102 6.528351 4.680923 5.890414 5.387215 3.413984 6.031562 5.878353 3.827385 2.144498 7.006688 6.877160 3.389330 1.083518 6.340988 7.363945 2.152984 6.120514 6.332564 6.694683 6.024223 5.761364 2.472644 4.847524 7.686763 7.477017 4.307638 0.000000 2.675754 8.592591 4.905272 2.133851 3.234369 2.149779 4.017383 2.881781 5.047320 4.003101 6.261955 5.139646 3.471230 5.178178 7.332505 6.390746 4.295219 5.781584 1.078253 7.361817 5.409441 3.153799 2.560612 3.618405 6.536013 4.486820 5.845508 4.560789 8.291418 6.779153 4.358030 6.783462 0.000000 4.486409 9.168289 6.044875 6.107005 6.348613 6.341592 5.459175 6.278351 6.164062 3.915159 7.196127 6.173322 3.374403 3.399480 8.095253 7.197491 2.146550 2.158457 6.100533 8.074063 1.083447 6.452757 6.351249 7.296943 7.476801 5.631319 4.296839 6.103580 8.971441 7.500899 2.507003 2.492172 6.205959 0.000000 5.652155 10.564992 4.660407 3.139084 2.103104 2.151546 4.976325 4.477454 6.479861 5.005499 7.195836 7.362673 5.365175 5.298295 8.571043 8.709706 5.945765 5.886858 3.139175 9.219281 6.189329 1.079092 5.202166 4.795398 6.825414 7.155879 5.414538 3.720033 9.245595 9.471530 6.490750 6.410164 4.167136 6.896830 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4652233 0.1984480 0.1730430 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= 975 RedAO= T EigKep= 1.07D-06 NBF= 975 NBsUse= 969 1.00D-06 EigRej= 9.83D-07 NBFU= 969 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= 1086 1083 1083 1086 1086 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1057.00314835371 -1057.06928745655 -0.066139102840 -1057.06918227949 0.000105177063 -1057.06961708624 -0.000434806752 -1057.06969186651 -0.000074780275 -1057.06970060796 -0.000008741443 -1057.06970154147 -0.000000933512 -1057.06970163909 -0.000000097622 -1057.06970165130 -0.000000012211 -1057.06970165157 -0.000000000270 -1057.06970165167 -0.000000000102 -1057.06970165182 -0.000000000146 -1057.06970165 12 1.052540487264e+03 -6.067893379835e+03 2.159856203645e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772395054 LenY= 3771168498 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. PT34239.300S Fri Jul 2 07:49:45 2021 GINC-BELVIS24 PAULAPLA 02-Jul-2021 0 Single Point flutriafol CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1057.0697017 RMSD=4.113e-09 Dipole=-0.1325071,0.4658918,-0.0881362 Quadrupole=-13.0593016,6.9020052,6.1572964,-3.9656745,-3.7231114,-0.1653121 PG=C01 [X(C16H13F2N3O1)] 0 -0.790154572 1.0568071089 -1.9108627253 0 5.6341244533 -0.300374268 -0.1561525816 0 -0.2555110153 -1.206101234 1.6933433607 0 -2.0054943803 -1.5086263442 -0.676063557 0 -2.6831084816 -1.8819853194 0.4436810457 0 -4.1284850515 -1.2896295899 -1.1861091018 0 0.0078229018 -0.5608365318 0.45408834 0 -0.5488950629 -1.4683551523 -0.6787676182 0 1.5315672725 -0.4743620474 0.2956098235 0 -0.6219957218 0.8503081849 0.4687444745 0 2.3730330001 -1.1189491244 1.2053364874 0 2.1028180212 0.229584361 -0.7712368686 0 -0.9822226891 1.5847630994 -0.6582214845 0 -0.8338594542 1.480723475 1.7020111885 0 3.7588274869 -1.0622356707 1.0604575547 0 3.4838041586 0.289816684 -0.9321666617 0 -1.5348103846 2.8538905883 -0.6067663179 0 -1.3784984099 2.7575658622 1.790593339 0 -2.8900840753 -1.1535422803 -1.6301734251 0 4.2874948253 -0.3591006814 -0.0076967201 0 -1.73556933 3.4486277485 0.6342225511 0 -3.9490358004 -1.7312448835 0.0851677239 0 -0.2300020577 -1.1314562865 -1.6599185187 0 -0.1643750491 -2.473802138 -0.5002431342 0 1.9390073755 -1.6625440422 2.0323810462 0 1.4757899491 0.7421308611 -1.4889878438 0 -0.5651684239 0.9383002424 2.5984973196 0 -1.1837348484 -1.5019040402 1.6792773754 0 4.4219140962 -1.5535715609 1.7614401844 0 3.936938666 0.8319240907 -1.7524928645 0 -1.7966738252 3.3493455149 -1.533162386 0 -1.526816827 3.2102789793 2.7637651969 0 -2.5874917459 -0.8006341889 -2.6030680909 0 -2.1670491802 4.4406959982 0.6932340559 0 -4.7609401142 -1.94939835 0.7616730348