Gaussian 16 GINC-CIBELES2-338 PAULAPLA Optimization tetraconazole CONF15 gas EM64L-G16RevC.01 24-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 94 94 588 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H11Cl2F4N3O)] C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 361.0582127999998 0 1 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2614247/Gau-26727.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614247/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/gas/CONF15/opt-b3l #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 tetraconazole CONF15 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.735 1.7233 1.3572 1.3601 1.3455 1.345 1.4281 1.3304 1.3366 1.4389 1.3403 1.3121 1.308 1.3475 1.5383 1.526 1.5079 1.0917 1.0897 1.0911 1.0881 1.093 1.3936 1.3923 1.3858 1.383 1.0815 1.5297 1.3832 1.0805 1.3842 1.0805 1.0792 1.0934 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 119.182 121.4152 109.5236 128.875 102.7065 102.643 110.9963 109.9213 105.3107 114.3562 107.2233 108.5712 113.512 107.618 108.4389 108.9918 110.7637 107.2878 110.9461 106.2589 111.7415 112.2895 109.2052 106.3108 121.4989 121.7723 116.6244 120.4602 117.0908 122.4437 122.3001 119.8115 117.8878 104.9628 112.2219 108.2077 112.5341 108.0474 110.5863 118.8775 120.3823 120.7402 119.1597 120.3538 120.4865 110.2956 123.114 126.5903 119.3661 120.0441 120.5893 108.6261 109.3238 109.3204 109.2006 109.3727 110.9595 114.8256 121.7885 123.3832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -98.4691 139.2088 23.6617 -63.5663 54.5634 175.5028 176.0419 0.5853 -75.4937 163.8076 48.051 99.0032 -21.6955 -137.4521 -0.814 179.2809 -175.8325 4.2624 -0.1889 179.2427 0.6434 -179.4556 -0.2805 -179.702 73.2138 -166.865 -49.0513 -54.2995 65.6217 -176.5646 -171.0712 -51.15 66.6637 -177.4079 -58.6633 58.9954 -52.3532 66.3914 -175.9499 68.0675 -173.1879 -55.5292 -83.4872 92.671 150.8924 -32.9493 31.2244 -152.6174 -1.9536 177.1778 -178.3004 0.831 -176.9237 2.7869 -0.5877 179.123 178.7084 -1.2698 -0.4506 179.5713 -0.0272 179.9198 -179.7431 0.2039 -63.8086 177.4725 56.8396 -176.9526 64.3286 -56.3043 59.4784 -59.2404 -179.8733 -179.9594 -0.2087 0.0187 179.7694 -179.8107 0.4403 0.2424 -179.5066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 611 A 588 A 950 611 2380.2153684699 34 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= 588 RedAO= T EigKep= 1.12D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.20D-07 NBFU= 586 Berny optimization. local minimum Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00363 0.00376 0.00528 0.00582 0.01200 0.01557 0.01857 0.01942 0.02228 0.02250 0.02275 0.02287 0.02297 0.02303 0.02307 0.02308 0.02607 0.02633 0.03049 0.03879 0.03902 0.04839 0.05007 0.05182 0.05250 0.05713 0.05810 0.06067 0.07665 0.08071 0.08954 0.09740 0.11682 0.12970 0.13957 0.15600 0.15986 0.16000 0.16003 0.16024 0.16057 0.16572 0.17596 0.18722 0.19344 0.20242 0.21781 0.22383 0.22849 0.23387 0.23696 0.24196 0.24325 0.24660 0.24666 0.24947 0.25038 0.26041 0.27282 0.27718 0.28624 0.30035 0.30527 0.32448 0.32973 0.34331 0.34469 0.34650 0.34721 0.34973 0.35090 0.35262 0.35832 0.35878 0.35927 0.36004 0.36178 0.36762 0.41171 0.43351 0.44315 0.46271 0.47505 0.48036 0.48435 0.48859 0.52999 0.53509 0.54124 0.54872 0.56038 0.56679 0.57899 0.60798 0.69297 -1.04059287e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 3.33857 3.31448 2.60032 2.60886 2.56491 2.56563 2.74568 2.52060 2.56903 2.74691 2.55389 2.50263 2.49540 2.57082 2.92845 2.89475 2.86740 2.06199 2.05994 2.06368 2.05317 2.06271 2.64645 2.64391 2.62974 2.62550 2.04439 2.91045 2.62519 2.04275 2.62682 2.04419 2.03947 2.06460 2.03953 2.05602 2.11906 1.90857 2.25155 1.78958 1.79366 1.92808 1.92858 1.84697 1.99414 1.86813 1.89063 1.97792 1.87261 1.88638 1.90443 1.93175 1.88788 1.93819 1.83882 1.91583 1.96469 1.92372 1.87989 2.12118 2.12579 2.03479 2.10508 2.03828 2.13977 2.13502 2.08508 2.06308 1.82595 1.96247 1.88496 1.96733 1.87699 1.93987 2.06940 2.10409 2.10969 2.07618 2.10705 2.09995 1.92725 2.14391 2.21202 2.07981 2.09222 2.11115 1.89477 1.91352 1.91082 1.90947 1.91075 1.92425 2.00562 2.12388 2.15367 -1.61058 2.54067 0.52103 -1.08371 0.97521 3.08391 3.06560 0.01187 -1.30738 2.87242 0.84025 1.72747 -0.37592 -2.40808 -0.01423 3.12599 -3.05930 0.08092 -0.00612 3.12851 0.00969 -3.13046 -0.00205 -3.13654 1.28292 -2.91501 -0.83950 -0.94107 1.14419 -3.06348 -2.98406 -0.89880 1.17671 -3.09162 -1.03464 1.06455 -0.90429 1.15268 -3.03131 1.18865 -3.03756 -0.93837 -1.41553 1.66657 2.68058 -0.52049 0.60029 -2.60078 -0.03299 3.09687 -3.11805 0.01181 -3.09209 0.05170 -0.00719 3.13660 3.12204 -0.01828 -0.00824 3.13462 -0.00079 3.14080 3.13863 -0.00296 -1.12695 3.08019 0.97795 -3.08867 1.11847 -0.98377 1.03345 -1.04259 3.13835 -3.14007 -0.00038 0.00024 3.13993 -3.13876 0.00475 0.00283 -3.13684 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 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-0.00001 0.00004 -0.00000 -0.00001 0.00003 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00004 -0.00004 0.00002 -0.00002 0.00005 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00000 0.00000 -0.00000 0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00005 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00020 -0.00024 -0.00023 -0.00004 -0.00001 -0.00004 0.00015 0.00022 0.00004 0.00003 0.00008 -0.00005 -0.00005 -0.00001 -0.00018 -0.00005 -0.00010 0.00003 -0.00020 -0.00004 0.00005 -0.00008 0.00010 -0.00006 0.00012 0.00013 0.00009 0.00009 0.00010 0.00006 0.00011 0.00012 0.00008 -0.00010 -0.00007 -0.00005 -0.00007 -0.00004 -0.00001 -0.00009 -0.00006 -0.00004 -0.00004 -0.00005 -0.00009 -0.00009 -0.00006 -0.00007 0.00009 0.00003 0.00010 0.00004 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00007 0.00004 0.00006 0.00002 -0.00001 0.00001 0.00006 0.00004 0.00005 -0.00001 -0.00004 -0.00002 -0.00004 -0.00000 0.00002 0.00001 0.00004 3.33861 3.31453 2.60026 2.60881 2.56490 2.56562 2.74571 2.52061 2.56904 2.74691 2.55385 2.50260 2.49539 2.57080 2.92839 2.89474 2.86741 2.06200 2.05995 2.06368 2.05317 2.06270 2.64643 2.64392 2.62976 2.62551 2.04439 2.91045 2.62519 2.04273 2.62681 2.04418 2.03948 2.06460 2.03954 2.05602 2.11903 1.90856 2.25159 1.78958 1.79365 1.92812 1.92858 1.84695 1.99414 1.86812 1.89062 1.97793 1.87262 1.88639 1.90443 1.93178 1.88784 1.93815 1.83884 1.91580 1.96473 1.92373 1.87988 2.12120 2.12578 2.03478 2.10508 2.03826 2.13980 2.13502 2.08508 2.06308 1.82597 1.96247 1.88498 1.96731 1.87700 1.93982 2.06937 2.10411 2.10971 2.07617 2.10705 2.09996 1.92726 2.14393 2.21200 2.07981 2.09219 2.11118 1.89478 1.91353 1.91080 1.90948 1.91073 1.92425 2.00562 2.12388 2.15366 -1.61078 2.54043 0.52080 -1.08375 0.97520 3.08387 3.06575 0.01209 -1.30735 2.87245 0.84033 1.72742 -0.37597 -2.40809 -0.01441 3.12594 -3.05940 0.08094 -0.00632 3.12846 0.00974 -3.13054 -0.00195 -3.13660 1.28303 -2.91489 -0.83941 -0.94098 1.14429 -3.06342 -2.98395 -0.89868 1.17680 -3.09172 -1.03471 1.06450 -0.90436 1.15265 -3.03132 1.18856 -3.03762 -0.93840 -1.41557 1.66653 2.68050 -0.52059 0.60023 -2.60086 -0.03289 3.09690 -3.11795 0.01185 -3.09214 0.05166 -0.00724 3.13655 3.12198 -0.01833 -0.00824 3.13463 -0.00077 3.14081 3.13865 -0.00295 -1.12688 3.08023 0.97801 -3.08865 1.11846 -0.98376 1.03352 -1.04256 3.13840 -3.14009 -0.00042 0.00023 3.13989 -3.13876 0.00477 0.00285 -3.13681 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.000888 0.000156 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.860993e-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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7667 1.7539 1.376 1.3805 1.3573 1.3577 1.453 1.3338 1.3595 1.4536 1.3515 1.3243 1.3205 1.3604 1.5497 1.5318 1.5174 1.0912 1.0901 1.0921 1.0865 1.0915 1.4004 1.3991 1.3916 1.3894 1.0818 1.5401 1.3892 1.081 1.3901 1.0817 1.0792 1.0925 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.801 121.4134 109.3528 129.0044 102.5356 102.769 110.4711 110.4993 105.8234 114.2559 107.0357 108.325 113.3266 107.2929 108.0818 109.1159 110.6813 108.1676 111.0499 105.3568 109.7689 112.5682 110.2213 107.7099 121.5346 121.7985 116.5848 120.6124 116.7847 122.5997 122.3277 119.4661 118.206 104.6191 112.441 108.0 112.7196 107.5434 111.1462 118.5681 120.5557 120.8762 118.9565 120.7251 120.3184 110.4234 122.837 126.7395 119.1646 119.8753 120.96 108.5621 109.6365 109.4818 109.4045 109.478 110.2512 114.9133 121.6893 123.3961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 -92.2796 145.5697 29.8529 -62.0921 55.8755 176.6948 175.6459 0.6801 -74.9076 164.5774 48.1431 98.9765 -21.5385 -137.9729 -0.8153 179.106 -175.2851 4.6362 -0.3509 179.2502 0.5555 -179.3621 -0.1173 -179.7107 73.5057 -167.018 -48.0998 -53.9191 65.5572 -175.5246 -170.9739 -51.4975 67.4207 -177.1366 -59.2807 60.9943 -51.8121 66.0438 -173.6812 68.1047 -174.0394 -53.7644 -81.1042 95.4877 153.5862 -29.822 34.3942 -149.014 -1.89 177.4378 -178.6511 0.6766 -177.1636 2.9622 -0.4117 179.7141 178.8796 -1.0476 -0.4723 179.6005 -0.0454 179.9545 179.8303 -0.1697 -64.5695 176.4819 56.0325 -176.9677 64.0837 -56.3657 59.2124 -59.7362 179.8144 -179.9129 -0.022 0.014 179.9049 -179.8377 0.2722 0.1624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0429500697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.341637 0.000000 6.309456 8.837405 0.000000 4.489051 7.786599 2.155279 0.000000 6.920954 7.832653 2.753998 3.507990 0.000000 5.280798 6.593254 3.505508 2.755099 2.185259 0.000000 4.799410 6.660203 2.231138 2.237607 2.742977 2.738409 0.000000 4.499926 6.452639 5.923613 5.527266 7.047336 6.701868 4.385141 0.000000 5.674458 7.127156 5.763923 5.863667 6.894453 6.968193 4.410706 1.336567 0.000000 5.972213 6.277884 7.706687 7.476501 8.393272 8.166885 5.979130 2.173315 2.240953 0.000000 3.068483 6.031678 4.060429 3.151003 5.129017 4.423687 2.434380 2.490561 3.169098 4.414505 0.000000 3.539238 6.669568 5.139396 4.411119 6.532127 5.958509 3.790076 1.438892 2.421090 3.574230 1.538312 0.000000 4.479836 6.828950 2.861896 2.794422 4.112957 4.056331 1.428126 3.123396 3.159355 4.911691 1.525956 2.525297 0.000000 2.720930 4.524915 4.973215 3.936546 5.269039 4.276759 2.914561 2.909320 3.690237 4.242920 1.507890 2.494164 2.549540 0.000000 1.734952 3.970973 5.959311 4.511275 6.112617 4.678175 4.012947 3.810498 4.828123 4.965766 2.532121 3.276004 3.800119 1.393577 0.000000 3.987441 3.977289 5.343496 4.751868 5.138487 4.496675 3.129563 3.212742 3.623386 3.925615 2.534390 3.361297 2.968280 1.392301 2.370568 0.000000 5.221719 7.606317 1.357240 1.360106 2.347857 2.345624 1.330433 5.450975 5.520420 7.205689 3.277873 4.618098 2.379590 3.922408 4.788740 4.349148 0.000000 2.668406 2.687125 7.043013 5.644802 6.739012 5.225210 4.983683 4.737407 5.700798 5.387111 3.818283 4.491982 4.948354 2.436108 1.385810 2.762046 5.802381 0.000000 4.490829 2.697116 6.521867 5.840758 5.857963 5.062743 4.292720 4.258273 4.703127 4.425327 3.815772 4.550178 4.330079 2.430867 2.756937 1.383016 5.439537 2.403733 0.000000 4.741972 5.901394 7.123074 6.594800 7.955910 7.467898 5.382080 1.340274 2.186339 1.307983 3.451536 2.507488 4.269268 3.336419 3.926152 3.416610 6.523197 4.520811 4.072866 0.000000 3.959944 1.723282 7.276848 6.215636 6.613393 5.392084 5.086438 4.914662 5.637138 5.137310 4.308520 5.007556 5.149290 2.801646 2.384333 2.386304 6.071510 1.383172 1.384240 4.577044 0.000000 5.940069 7.622745 2.340800 2.340686 1.345532 1.344957 2.353941 6.691417 6.762150 8.269520 4.478702 5.937253 3.707079 4.722331 5.400725 4.938849 1.529652 6.152956 5.746975 7.636365 6.297455 0.000000 6.390085 6.985972 6.913544 7.026889 7.745003 7.835740 5.404568 2.068666 1.312062 1.347495 4.205006 3.453038 4.291760 4.350783 5.371387 3.977642 6.608805 5.985570 4.749243 2.073186 5.705827 7.731864 0.000000 2.593938 6.475369 3.962024 2.562097 5.218540 4.231840 2.719476 3.370043 4.139282 5.373492 1.091652 2.108306 2.122906 2.124603 2.656158 3.368731 3.133722 4.025605 4.531085 4.298776 4.781521 4.319686 5.222801 0.000000 2.946745 6.572344 5.937877 4.876890 7.278203 6.420457 4.574812 2.051120 3.276173 3.890741 2.155223 1.089729 3.450017 2.767301 3.068881 3.820797 5.307029 4.242891 4.817160 2.639161 4.983163 6.557041 4.102192 2.359423 0.000000 4.280772 7.745313 4.943969 4.431723 6.749866 6.371116 4.057195 2.062514 2.635837 4.180534 2.178734 1.091071 2.697310 3.447638 4.257181 4.291619 4.693385 5.530393 5.552415 3.262352 6.069059 6.141824 3.818581 2.489458 1.756304 0.000000 5.198511 6.821687 3.454959 3.813331 4.424208 4.702810 2.023294 2.854726 2.492569 4.308936 2.184516 2.787769 1.088124 2.889505 4.265602 2.847041 3.154230 5.260792 4.172968 3.938486 5.210284 4.329363 3.510632 3.049902 3.822020 2.994225 0.000000 4.979216 7.875464 2.540915 2.746443 4.499171 4.613424 2.095383 3.511256 3.451481 5.448792 2.149538 2.745592 1.093009 3.473904 4.615708 4.032110 2.525572 5.861221 5.403935 4.794774 6.177732 4.024028 4.711000 2.410985 3.666708 2.466824 1.745486 0.000000 4.863496 4.814044 4.974053 4.835436 4.824120 4.665099 2.866683 3.133259 3.126068 3.768207 2.746026 3.483862 2.644779 2.145983 3.360897 1.081475 4.185941 3.843187 2.116960 3.523740 3.355072 4.845593 3.484479 3.716472 4.193866 4.245592 2.171863 3.681786 0.000000 2.790574 2.839009 7.869093 6.290897 7.548442 5.847908 5.902166 5.594459 6.647897 6.204004 4.676919 5.267456 5.892590 3.409748 2.145381 3.842536 6.598192 1.080520 3.385955 5.291088 2.146753 6.873018 6.913015 4.711127 4.839805 6.278708 6.280792 6.746714 4.923704 0.000000 5.571173 2.850865 7.028781 6.606458 6.105424 5.592368 4.844023 4.860717 5.071207 4.654328 4.676036 5.357324 4.954109 3.404954 3.837375 2.142521 6.027535 3.384045 1.080467 4.596526 2.145017 6.220817 4.913962 5.470974 5.718557 6.315358 4.604595 6.032462 2.434983 4.281162 0.000000 4.240876 5.516597 7.669431 6.851414 8.432327 7.673260 5.861215 2.131053 3.213880 2.135028 3.733083 2.842159 4.836224 3.402776 3.590486 3.677522 6.940595 4.050329 4.122146 1.079200 4.290246 7.994015 3.131068 4.404258 2.550935 3.697718 4.690871 5.391578 4.070348 4.654179 4.763294 0.000000 6.527246 8.543228 2.600597 2.595282 1.994892 1.995034 3.292818 7.567809 7.659670 9.249494 5.280157 6.697195 4.536968 5.639677 6.213912 5.976831 2.175322 6.995166 6.783651 8.564707 7.245660 1.093437 8.692273 4.951120 7.267752 6.796377 5.236603 4.658774 5.913337 7.628765 7.285906 8.895516 0.000000 7.422511 7.632788 7.348743 7.726920 8.092257 8.429915 5.963848 3.107704 2.091787 2.139680 5.094936 4.438089 4.937903 5.245184 6.329284 4.695751 7.167014 6.880111 5.386296 3.114332 6.455179 8.238706 1.078510 6.132219 5.150301 4.690273 4.015717 5.309968 4.033910 7.834073 5.360135 4.142968 9.205880 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2414751 0.1637216 0.1292721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.398179 0.000000 6.252026 8.856121 0.000000 4.368767 7.611815 2.181352 0.000000 7.083811 7.988799 2.788120 3.542227 0.000000 5.467072 6.568582 3.540754 2.773881 2.204252 0.000000 4.903105 6.693930 2.252524 2.259967 2.773354 2.773878 0.000000 4.486534 6.520839 5.923577 5.489144 7.135434 6.766075 4.419048 0.000000 5.689769 7.187035 5.811219 5.876841 6.968183 7.014915 4.433005 1.359472 0.000000 5.954918 6.341044 7.763326 7.440821 8.517870 8.214471 6.019175 2.194468 2.263288 0.000000 3.102371 6.081068 3.990508 3.055302 5.187465 4.490950 2.460983 2.509653 3.196297 4.448260 0.000000 3.532689 6.740330 5.076851 4.353995 6.592962 6.037734 3.823138 1.453600 2.453787 3.609830 1.549669 0.000000 4.538179 6.875945 2.859102 2.812943 4.160004 4.119507 1.452952 3.135970 3.169400 4.939871 1.531837 2.531487 0.000000 2.757223 4.564669 4.928329 3.778267 5.361262 4.309492 2.932523 2.936810 3.718890 4.277425 1.517365 2.520075 2.560991 0.000000 1.766697 4.005966 5.910427 4.340554 6.244781 4.762930 4.062974 3.811601 4.841127 4.964156 2.546846 3.285412 3.827606 1.400443 0.000000 4.030353 4.013836 5.324923 4.588015 5.203805 4.434960 3.098084 3.285260 3.681433 4.015188 2.548953 3.416993 2.966436 1.399095 2.381683 0.000000 5.226214 7.570852 1.376031 1.380548 2.370496 2.367430 1.333842 5.452019 5.543827 7.226378 3.234520 4.595386 2.387045 3.864982 4.748438 4.271875 0.000000 2.696960 2.716794 7.010642 5.458775 6.887016 5.277560 5.026708 4.753105 5.722189 5.394447 3.839571 4.516267 4.978726 2.449030 1.391600 2.777471 5.758614 0.000000 4.535501 2.727170 6.516058 5.659864 5.945070 4.980594 4.270579 4.328897 4.758741 4.514187 3.836520 4.608691 4.337771 2.442696 2.769920 1.389356 5.365711 2.418452 0.000000 4.712661 5.976529 7.137412 6.533944 8.073782 7.531594 5.425537 1.351461 2.211855 1.320509 3.479634 2.532235 4.293854 3.371966 3.922665 3.511364 6.526820 4.532306 4.168058 0.000000 3.994724 1.753948 7.259448 6.020720 6.738865 5.365457 5.095338 4.954709 5.671101 5.179402 4.327234 5.047783 5.166697 2.810732 2.390675 2.394283 6.009147 1.389192 1.390051 4.627377 0.000000 6.033034 7.639064 2.361205 2.357915 1.357290 1.357673 2.373467 6.731987 6.805455 8.326119 4.492193 5.961713 3.740508 4.728969 5.438868 4.902427 1.540141 6.184458 5.711940 7.686272 6.293306 0.000000 6.394775 7.041315 6.991786 7.031460 7.847315 7.875433 5.434970 2.093694 1.324332 1.360419 4.238609 3.491448 4.314465 4.382478 5.378270 4.048738 6.642143 5.999031 4.815982 2.094896 5.739476 7.786696 0.000000 2.650381 6.519878 3.823959 2.427022 5.243195 4.310634 2.739525 3.394330 4.172237 5.412126 1.091158 2.124675 2.125212 2.129352 2.679600 3.368470 3.059476 4.050454 4.539474 4.331778 4.795537 4.310174 5.261465 0.000000 2.917119 6.649243 5.848638 4.786839 7.343687 6.510259 4.612194 2.059913 3.307370 3.921137 2.167056 1.090076 3.459224 2.795239 3.076495 3.881217 5.271656 4.268163 4.883439 2.657114 5.029697 6.578087 4.137181 2.382234 0.000000 4.289978 7.813963 4.866746 4.428076 6.777190 6.454852 4.081770 2.071452 2.659320 4.212833 2.188471 1.092052 2.692811 3.470436 4.274213 4.334417 4.678754 5.559007 5.601017 3.284283 6.106436 6.161011 3.851122 2.511579 1.767253 0.000000 5.243112 6.865922 3.518177 3.840032 4.485570 4.737453 2.031665 2.869062 2.498252 4.337952 2.191910 2.798252 1.086492 2.899885 4.283969 2.853295 3.179904 5.283949 4.185233 3.964579 5.225972 4.367595 3.532218 3.053388 3.833065 2.991527 0.000000 5.037865 7.925386 2.473034 2.809792 4.471751 4.658619 2.091733 3.557832 3.501033 5.511913 2.166532 2.778960 1.091537 3.491863 4.646855 4.039525 2.513820 5.894347 5.417715 4.850612 6.198832 4.017638 4.771832 2.416977 3.699467 2.495299 1.758818 0.000000 4.902915 4.853504 4.960182 4.688979 4.835984 4.551037 2.785918 3.236301 3.215931 3.907304 2.753452 3.549740 2.620309 2.148711 3.370187 1.081842 4.092259 3.859126 2.126387 3.656314 3.366180 4.771505 3.602477 3.702223 4.262472 4.293359 2.168222 3.671798 0.000000 2.812630 2.863063 7.832625 6.108387 7.713302 5.931478 5.958462 5.596905 6.660168 6.190342 4.699124 5.283486 5.927935 3.423660 2.152799 3.858425 6.564107 1.080975 3.400576 5.281433 2.153984 6.921788 6.912124 4.742700 4.854444 6.303016 6.305489 6.784457 4.940101 0.000000 5.617067 2.870462 7.042280 6.432648 6.174492 5.462458 4.806105 4.952934 5.146351 4.779885 4.701235 5.429092 4.961551 3.420290 3.851652 2.153185 5.951718 3.397419 1.081737 4.721006 2.149539 6.166075 5.009545 5.479282 5.798017 6.375261 4.621590 6.046170 2.453476 4.293608 0.000000 4.195768 5.608916 7.656205 6.757692 8.556207 7.745698 5.908129 2.138462 3.239152 2.147905 3.759515 2.861410 4.860651 3.442823 3.588145 3.779155 6.929825 4.068346 4.232828 1.079243 4.356943 8.040180 3.152997 4.436508 2.565389 3.716501 4.716336 5.442137 4.199566 4.646526 4.901419 0.000000 6.547468 8.516661 2.599318 2.595829 2.006236 2.006518 3.302426 7.576012 7.688431 9.282032 5.249482 6.677599 4.549871 5.600471 6.192850 5.912407 2.174979 6.969450 6.718946 8.578679 7.197407 1.092537 8.735025 4.884955 7.233787 6.777552 5.267732 4.634261 5.827148 7.615248 7.211742 8.895317 0.000000 7.430261 7.676405 7.459479 7.752912 8.192114 8.455969 5.989545 3.133990 2.102466 2.152186 5.128468 4.477906 4.961560 5.273188 6.334374 4.756405 7.213126 6.888663 5.441664 3.136460 6.480100 8.296106 1.079274 6.170215 5.186681 4.725558 4.039223 5.372618 4.141190 7.828626 5.444704 4.165580 9.261865 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2375015 0.1626602 0.1283991 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= 606 605 605 605 606 MxSgAt= 34 MxSgA2= 34. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2360.9778812123 34 34 34 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 -0.0426462925 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2363.1999685407 34 34 34 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 -0.0429512106 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2364.2262017077 34 34 34 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 -0.0430307047 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2364.1421656056 34 34 34 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 -0.0429879968 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2364.5139612391 34 34 34 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 -0.0429956537 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2365.1017873309 34 34 34 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 -0.0430230847 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2365.4214554698 34 34 34 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 -0.0430410275 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2365.6637324361 34 34 34 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 -0.0430565467 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2365.8922838164 34 34 34 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 -0.0430688440 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2365.9837841714 34 34 34 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 -0.0430701176 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2366.0169092741 34 34 34 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 -0.0430692747 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= 588 RedAO= T EigKep= 1.23D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.48D-07 NBFU= 586 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= 606 605 605 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.20030797522 -2061.34434216780 -0.144034192588 -2061.61904254617 -0.274700378362 -2061.63515860899 -0.016116062819 -2061.64860602431 -0.013447415327 -2061.64928559478 -0.000679570468 -2061.64937600175 -0.000090406969 -2061.64938512085 -0.000009119094 -2061.64938576037 -0.000000639528 -2061.64938587320 -0.000000112823 -2061.64938587721 -0.000000004014 -2061.64938587856 -0.000000001350 -2061.64938587863 -0.000000000075 -2061.64938587887 -0.000000000233 -2061.64938587878 0.000000000085 -2061.64938587872 0.000000000058 -2061.64938587875 -0.000000000028 -2061.64938588 17 2.056143773200e+03 -9.627287578576e+03 3.129322001097e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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. 4.43168942e-01 2.92688667e-01 8.79738264e-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 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000895605 -0.000786373 -0.014487103 -0.008463772 0.010830422 0.004820378 0.009325753 -0.010408171 0.002104299 -0.002641904 0.001037406 -0.014295285 0.002758822 -0.000055458 0.010635152 -0.006669574 0.009179463 -0.002353818 -0.000705813 0.007817402 0.007674670 0.001084993 0.003587010 -0.011388664 0.016734091 -0.007869421 0.005646207 -0.013050097 0.000299710 0.008451085 0.002218049 0.000964327 -0.002676933 0.002269891 -0.001695603 -0.009147262 -0.005064707 -0.011844432 -0.000412370 0.002060404 -0.000257026 0.000967540 -0.000777042 0.000841094 0.005189198 0.002016098 -0.002698929 0.004185204 -0.002478291 0.001782764 0.003592319 -0.002160273 0.003388205 -0.003537076 0.000307434 -0.000621553 0.005529791 -0.009873569 0.008195291 -0.011450879 0.003624440 -0.004774142 -0.002055359 0.005751324 -0.000862921 -0.004090067 -0.001520809 -0.008034065 0.016070526 0.001444098 0.000639387 0.000710668 -0.000870944 0.000549778 -0.000142646 0.000768937 -0.001076381 0.000472501 -0.000124115 0.001059438 0.000028388 0.002641881 0.001882009 0.000078460 0.000795357 -0.000605636 -0.000153957 -0.000269854 0.000348960 -0.000339153 -0.000491368 0.000525892 0.000953538 0.000377876 0.000203846 -0.000424037 -0.000075871 -0.001209652 -0.000818940 0.000162951 -0.000332641 0.000663625 0.016734091 0.005531373 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.65335854767 -2061.65336173364 -0.000003185977 -2061.65336173432 -0.000000000674 -2061.65336176420 -0.000000029886 -2061.65336176606 -0.000000001851 -2061.65336176704 -0.000000000985 -2061.65336176693 0.000000000106 -2061.65336176699 -0.000000000057 -2061.65336176692 0.000000000069 -2061.65336176697 -0.000000000052 -2061.65336177 10 2.055476904722e+03 -9.598410222441e+03 3.115306115952e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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) PT90642.800S Tue Aug 24 11:44:43 2021 4.20883165e-01 3.51075984e-01 8.60379256e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6533618 2.663E-9 9.206E-6 -3.2090858,-1.2638733,4.472959,-1.295907,1.645877,2.1273289 C01 [X(C13H11Cl2F4N3O1)] 0.3723495 -0.3729243 -0.8734602 -0.000000503 -0.000001551 -0.000009320 -0.000005286 0.000007677 0.000004107 -0.000013144 0.000014958 0.000000596 0.000000857 -0.000000969 0.000013579 0.000000593 0.000000331 -0.000005256 0.000004039 -0.000002398 -0.000000762 0.000016947 0.000014789 -0.000009436 -0.000030411 0.000000725 -0.000005987 -0.000003906 0.000011509 0.000017795 0.000002650 0.000002616 0.000003794 0.000002982 -0.000008756 0.000007525 0.000010825 0.000006780 0.000016223 -0.000024134 -0.000010272 -0.000002735 0.000000662 0.000000284 -0.000017454 0.000011998 -0.000011099 0.000013122 -0.000000402 -0.000003669 0.000005621 0.000009962 -0.000025529 -0.000011567 -0.000013449 0.000016679 -0.000009623 -0.000004745 0.000007432 0.000005425 0.000028018 -0.000001291 0.000004484 0.000008531 -0.000008711 -0.000000138 -0.000009639 0.000005506 0.000015363 0.000003168 -0.000006191 -0.000024167 -0.000001564 -0.000000158 -0.000004103 0.000001006 -0.000002662 -0.000006239 -0.000001403 -0.000002218 -0.000005832 0.000003076 -0.000002680 0.000001350 0.000002913 0.000001960 0.000001220 -0.000000244 -0.000000268 0.000002314 0.000002328 -0.000002905 0.000002255 0.000000858 -0.000000351 -0.000001105 -0.000005399 0.000000184 0.000000207 0.000003768 0.000000084 -0.000003272 -0.000000953 0.000000164 0.000002015 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-338 PAULAPLA Optimization tetraconazole CONF15 gas EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization tetraconazole CONF15 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/tetraconazole/gas/CONF15/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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7667 1.7539 1.376 1.3805 1.3573 1.3577 1.453 1.3338 1.3595 1.4536 1.3515 1.3243 1.3205 1.3604 1.5497 1.5318 1.5174 1.0912 1.0901 1.0921 1.0865 1.0915 1.4004 1.3991 1.3916 1.3894 1.0818 1.5401 1.3892 1.081 1.3901 1.0817 1.0792 1.0925 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.801 121.4134 109.3528 129.0044 102.5356 102.769 110.4711 110.4993 105.8234 114.2559 107.0357 108.325 113.3266 107.2929 108.0818 109.1159 110.6813 108.1676 111.0499 105.3568 109.7689 112.5682 110.2213 107.7099 121.5346 121.7985 116.5848 120.6124 116.7847 122.5997 122.3277 119.4661 118.206 104.6191 112.441 108.0 112.7196 107.5434 111.1462 118.5681 120.5557 120.8762 118.9565 120.7251 120.3184 110.4234 122.837 126.7395 119.1646 119.8753 120.96 108.5621 109.6365 109.4818 109.4045 109.478 110.2512 114.9133 121.6893 123.3961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -92.2796 145.5697 29.8529 -62.0921 55.8755 176.6948 175.6459 0.6801 -74.9076 164.5774 48.1431 98.9765 -21.5385 -137.9729 -0.8153 179.106 -175.2851 4.6362 -0.3509 179.2502 0.5555 -179.3621 -0.1173 -179.7107 73.5057 -167.018 -48.0998 -53.9191 65.5572 -175.5246 -170.9739 -51.4975 67.4207 -177.1366 -59.2807 60.9943 -51.8121 66.0438 -173.6812 68.1047 -174.0394 -53.7644 -81.1042 95.4877 153.5862 -29.822 34.3942 -149.014 -1.89 177.4378 -178.6511 0.6766 -177.1636 2.9622 -0.4117 179.7141 178.8796 -1.0476 -0.4723 179.6005 -0.0454 179.9545 179.8303 -0.1697 -64.5695 176.4819 56.0325 -176.9677 64.0837 -56.3657 59.2124 -59.7362 179.8144 -179.9129 -0.022 0.014 179.9049 -179.8377 0.2722 0.1624 -179.7277 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00182 0.00260 0.00303 0.00368 0.00445 0.00581 0.00826 0.00864 0.01391 0.01697 0.01738 0.01989 0.02264 0.02306 0.02421 0.02653 0.02983 0.03164 0.03701 0.04142 0.04519 0.04640 0.04816 0.05278 0.05517 0.05821 0.06027 0.06629 0.07243 0.07419 0.08371 0.09553 0.10133 0.10445 0.10878 0.11394 0.11636 0.11810 0.12163 0.12444 0.13560 0.14957 0.15265 0.16150 0.16680 0.17436 0.18250 0.18436 0.19285 0.19608 0.20766 0.21105 0.21437 0.21896 0.22330 0.23437 0.23569 0.24676 0.24912 0.25452 0.25864 0.25949 0.27210 0.27697 0.28702 0.29625 0.31800 0.32724 0.33208 0.33595 0.33648 0.33802 0.34071 0.34379 0.34749 0.35039 0.35261 0.35489 0.36269 0.36501 0.36806 0.37029 0.37423 0.38942 0.39819 0.41148 0.42216 0.44696 0.44712 0.46500 0.46654 0.49540 0.50926 0.51205 0.53390 0.59921 Angle between quadratic step and forces= 68.98 degrees. 1 2 0.00019682 0.00000003 0.00000002 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 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 3.33857 3.31448 2.60032 2.60886 2.56491 2.56563 2.74568 2.52060 2.56903 2.74691 2.55389 2.50263 2.49540 2.57082 2.92845 2.89475 2.86740 2.06199 2.05994 2.06368 2.05317 2.06271 2.64645 2.64391 2.62974 2.62550 2.04439 2.91045 2.62519 2.04275 2.62682 2.04419 2.03947 2.06460 2.03953 2.05602 2.11906 1.90857 2.25155 1.78958 1.79366 1.92808 1.92858 1.84697 1.99414 1.86813 1.89063 1.97792 1.87261 1.88638 1.90443 1.93175 1.88788 1.93819 1.83882 1.91583 1.96469 1.92372 1.87989 2.12118 2.12579 2.03479 2.10508 2.03828 2.13977 2.13502 2.08508 2.06308 1.82595 1.96247 1.88496 1.96733 1.87699 1.93987 2.06940 2.10409 2.10969 2.07618 2.10705 2.09995 1.92725 2.14391 2.21202 2.07981 2.09222 2.11115 1.89477 1.91352 1.91082 1.90947 1.91075 1.92425 2.00562 2.12388 2.15367 -1.61058 2.54067 0.52103 -1.08371 0.97521 3.08391 3.06560 0.01187 -1.30738 2.87242 0.84025 1.72747 -0.37592 -2.40808 -0.01423 3.12599 -3.05930 0.08092 -0.00612 3.12851 0.00969 -3.13046 -0.00205 -3.13654 1.28292 -2.91501 -0.83950 -0.94107 1.14419 -3.06348 -2.98406 -0.89880 1.17671 -3.09162 -1.03464 1.06455 -0.90429 1.15268 -3.03131 1.18865 -3.03756 -0.93837 -1.41553 1.66657 2.68058 -0.52049 0.60029 -2.60078 -0.03299 3.09687 -3.11805 0.01181 -3.09209 0.05170 -0.00719 3.13660 3.12204 -0.01828 -0.00824 3.13462 -0.00079 3.14080 3.13863 -0.00296 -1.12695 3.08019 0.97795 -3.08867 1.11847 -0.98377 1.03345 -1.04259 3.13835 -3.14007 -0.00038 0.00024 3.13993 -3.13876 0.00475 0.00283 -3.13684 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 -0.00007 -0.00003 -0.00001 -0.00001 0.00006 -0.00001 0.00002 -0.00001 -0.00005 -0.00003 0.00001 -0.00001 -0.00005 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00003 0.00004 0.00001 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00005 -0.00000 0.00005 -0.00001 -0.00001 0.00003 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00008 -0.00006 0.00003 -0.00004 0.00007 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00000 0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00002 0.00001 -0.00005 -0.00003 0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00005 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00031 -0.00038 -0.00037 -0.00001 0.00002 -0.00002 0.00008 0.00011 0.00009 0.00007 0.00014 0.00005 0.00002 0.00010 -0.00008 -0.00001 -0.00003 0.00004 -0.00011 -0.00001 0.00001 -0.00007 0.00007 -0.00003 0.00009 0.00012 0.00005 0.00007 0.00010 0.00002 0.00009 0.00012 0.00005 -0.00014 -0.00010 -0.00005 -0.00012 -0.00008 -0.00003 -0.00013 -0.00009 -0.00005 -0.00003 -0.00004 -0.00007 -0.00008 -0.00005 -0.00006 0.00006 0.00002 0.00007 0.00002 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00010 0.00007 0.00008 0.00006 0.00003 0.00005 0.00011 0.00008 0.00010 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00005 0.00005 -0.00007 -0.00003 -0.00001 -0.00001 0.00006 -0.00001 0.00002 -0.00001 -0.00005 -0.00003 0.00001 -0.00001 -0.00005 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00003 0.00004 0.00001 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00005 -0.00000 0.00005 -0.00001 -0.00001 0.00003 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00008 -0.00006 0.00003 -0.00004 0.00007 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00000 0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00002 0.00001 -0.00005 -0.00003 0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00005 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00031 -0.00038 -0.00037 -0.00001 0.00002 -0.00002 0.00008 0.00011 0.00009 0.00007 0.00014 0.00005 0.00002 0.00010 -0.00008 -0.00001 -0.00003 0.00004 -0.00011 -0.00001 0.00001 -0.00007 0.00007 -0.00003 0.00009 0.00012 0.00005 0.00007 0.00010 0.00002 0.00009 0.00012 0.00005 -0.00014 -0.00010 -0.00005 -0.00012 -0.00008 -0.00003 -0.00013 -0.00009 -0.00005 -0.00003 -0.00004 -0.00007 -0.00008 -0.00005 -0.00006 0.00006 0.00002 0.00007 0.00002 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00010 0.00007 0.00008 0.00006 0.00003 0.00005 0.00011 0.00008 0.00010 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 3.33863 3.31453 2.60025 2.60883 2.56489 2.56562 2.74574 2.52058 2.56905 2.74690 2.55384 2.50259 2.49541 2.57081 2.92840 2.89471 2.86741 2.06200 2.05996 2.06369 2.05317 2.06271 2.64643 2.64394 2.62978 2.62551 2.04439 2.91048 2.62520 2.04273 2.62682 2.04418 2.03948 2.06461 2.03954 2.05602 2.11901 1.90856 2.25160 1.78957 1.79364 1.92811 1.92858 1.84695 1.99415 1.86812 1.89061 1.97793 1.87263 1.88640 1.90444 1.93178 1.88780 1.93812 1.83885 1.91579 1.96476 1.92374 1.87989 2.12120 2.12577 2.03478 2.10508 2.03825 2.13980 2.13502 2.08509 2.06308 1.82597 1.96249 1.88498 1.96731 1.87699 1.93982 2.06937 2.10410 2.10971 2.07618 2.10704 2.09996 1.92726 2.14395 2.21197 2.07982 2.09220 2.11117 1.89478 1.91353 1.91081 1.90948 1.91074 1.92423 2.00563 2.12388 2.15366 -1.61090 2.54029 0.52066 -1.08372 0.97523 3.08389 3.06568 0.01198 -1.30729 2.87248 0.84040 1.72751 -0.37590 -2.40798 -0.01431 3.12598 -3.05934 0.08096 -0.00623 3.12849 0.00970 -3.13052 -0.00198 -3.13658 1.28301 -2.91489 -0.83945 -0.94100 1.14429 -3.06346 -2.98396 -0.89868 1.17676 -3.09176 -1.03474 1.06450 -0.90441 1.15261 -3.03134 1.18852 -3.03765 -0.93841 -1.41556 1.66654 2.68052 -0.52057 0.60024 -2.60085 -0.03293 3.09689 -3.11798 0.01183 -3.09212 0.05167 -0.00723 3.13657 3.12201 -0.01831 -0.00823 3.13463 -0.00077 3.14082 3.13865 -0.00295 -1.12685 3.08026 0.97804 -3.08861 1.11850 -0.98372 1.03356 -1.04251 3.13845 -3.14008 -0.00042 0.00023 3.13990 -3.13876 0.00477 0.00284 -3.13682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001110 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.226089e-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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7667 1.7539 1.376 1.3805 1.3573 1.3577 1.453 1.3338 1.3595 1.4536 1.3515 1.3243 1.3205 1.3604 1.5497 1.5318 1.5174 1.0912 1.0901 1.0921 1.0865 1.0915 1.4004 1.3991 1.3916 1.3894 1.0818 1.5401 1.3892 1.081 1.3901 1.0817 1.0792 1.0925 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.801 121.4134 109.3528 129.0044 102.5356 102.769 110.4711 110.4993 105.8234 114.2559 107.0357 108.325 113.3266 107.2929 108.0818 109.1159 110.6813 108.1676 111.0499 105.3568 109.7689 112.5682 110.2213 107.7099 121.5346 121.7985 116.5848 120.6124 116.7847 122.5997 122.3277 119.4661 118.206 104.6191 112.441 108.0 112.7196 107.5434 111.1462 118.5681 120.5557 120.8762 118.9565 120.7251 120.3184 110.4234 122.837 126.7395 119.1646 119.8753 120.96 108.5621 109.6365 109.4818 109.4045 109.478 110.2512 114.9133 121.6893 123.3961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 -92.2796 145.5697 29.8529 -62.0921 55.8755 176.6948 175.6459 0.6801 -74.9076 164.5774 48.1431 98.9765 -21.5385 -137.9729 -0.8153 179.106 -175.2851 4.6362 -0.3509 179.2502 0.5555 -179.3621 -0.1173 -179.7107 73.5057 -167.018 -48.0998 -53.9191 65.5572 -175.5246 -170.9739 -51.4975 67.4207 -177.1366 -59.2807 60.9943 -51.8121 66.0438 -173.6812 68.1047 -174.0394 -53.7644 -81.1042 95.4877 153.5862 -29.822 34.3942 -149.014 -1.89 177.4378 -178.6511 0.6766 -177.1636 2.9622 -0.4117 179.7141 178.8796 -1.0476 -0.4723 179.6005 -0.0454 179.9545 179.8303 -0.1697 -64.5695 176.4819 56.0325 -176.9677 64.0837 -56.3657 59.2124 -59.7362 179.8144 -179.9129 -0.022 0.014 179.9049 -179.8377 0.2722 0.1624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 611 A 588 A 588 950 611 94 94 2366.0169092741 34 34 34 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 -0.0430692747 0.000000 5.398179 0.000000 6.252026 8.856121 0.000000 4.368767 7.611815 2.181352 0.000000 7.083811 7.988799 2.788120 3.542227 0.000000 5.467072 6.568582 3.540754 2.773881 2.204252 0.000000 4.903105 6.693930 2.252524 2.259967 2.773354 2.773878 0.000000 4.486534 6.520839 5.923577 5.489144 7.135434 6.766075 4.419048 0.000000 5.689769 7.187035 5.811219 5.876841 6.968183 7.014915 4.433005 1.359472 0.000000 5.954918 6.341044 7.763326 7.440821 8.517870 8.214471 6.019175 2.194468 2.263288 0.000000 3.102371 6.081068 3.990508 3.055302 5.187465 4.490950 2.460983 2.509653 3.196297 4.448260 0.000000 3.532689 6.740330 5.076851 4.353995 6.592962 6.037734 3.823138 1.453600 2.453787 3.609830 1.549669 0.000000 4.538179 6.875945 2.859102 2.812943 4.160004 4.119507 1.452952 3.135970 3.169400 4.939871 1.531837 2.531487 0.000000 2.757223 4.564669 4.928329 3.778267 5.361262 4.309492 2.932523 2.936810 3.718890 4.277425 1.517365 2.520075 2.560991 0.000000 1.766697 4.005966 5.910427 4.340554 6.244781 4.762930 4.062974 3.811601 4.841127 4.964156 2.546846 3.285412 3.827606 1.400443 0.000000 4.030353 4.013836 5.324923 4.588015 5.203805 4.434960 3.098084 3.285260 3.681433 4.015188 2.548953 3.416993 2.966436 1.399095 2.381683 0.000000 5.226214 7.570852 1.376031 1.380548 2.370496 2.367430 1.333842 5.452019 5.543827 7.226378 3.234520 4.595386 2.387045 3.864982 4.748438 4.271875 0.000000 2.696960 2.716794 7.010642 5.458775 6.887016 5.277560 5.026708 4.753105 5.722189 5.394447 3.839571 4.516267 4.978726 2.449030 1.391600 2.777471 5.758614 0.000000 4.535501 2.727170 6.516058 5.659864 5.945070 4.980594 4.270579 4.328897 4.758741 4.514187 3.836520 4.608691 4.337771 2.442696 2.769920 1.389356 5.365711 2.418452 0.000000 4.712661 5.976529 7.137412 6.533944 8.073782 7.531594 5.425537 1.351461 2.211855 1.320509 3.479634 2.532235 4.293854 3.371966 3.922665 3.511364 6.526820 4.532306 4.168058 0.000000 3.994724 1.753948 7.259448 6.020720 6.738865 5.365457 5.095338 4.954709 5.671101 5.179402 4.327234 5.047783 5.166697 2.810732 2.390675 2.394283 6.009147 1.389192 1.390051 4.627377 0.000000 6.033034 7.639064 2.361205 2.357915 1.357290 1.357673 2.373467 6.731987 6.805455 8.326119 4.492193 5.961713 3.740508 4.728969 5.438868 4.902427 1.540141 6.184458 5.711940 7.686272 6.293306 0.000000 6.394775 7.041315 6.991786 7.031460 7.847315 7.875433 5.434970 2.093694 1.324332 1.360419 4.238609 3.491448 4.314465 4.382478 5.378270 4.048738 6.642143 5.999031 4.815982 2.094896 5.739476 7.786696 0.000000 2.650381 6.519878 3.823959 2.427022 5.243195 4.310634 2.739525 3.394330 4.172237 5.412126 1.091158 2.124675 2.125212 2.129352 2.679600 3.368470 3.059476 4.050454 4.539474 4.331778 4.795537 4.310174 5.261465 0.000000 2.917119 6.649243 5.848638 4.786839 7.343687 6.510259 4.612194 2.059913 3.307370 3.921137 2.167056 1.090076 3.459224 2.795239 3.076495 3.881217 5.271656 4.268163 4.883439 2.657114 5.029697 6.578087 4.137181 2.382234 0.000000 4.289978 7.813963 4.866746 4.428076 6.777190 6.454852 4.081770 2.071452 2.659320 4.212833 2.188471 1.092052 2.692811 3.470436 4.274213 4.334417 4.678754 5.559007 5.601017 3.284283 6.106436 6.161011 3.851122 2.511579 1.767253 0.000000 5.243112 6.865922 3.518177 3.840032 4.485570 4.737453 2.031665 2.869062 2.498252 4.337952 2.191910 2.798252 1.086492 2.899885 4.283969 2.853295 3.179904 5.283949 4.185233 3.964579 5.225972 4.367595 3.532218 3.053388 3.833065 2.991527 0.000000 5.037865 7.925386 2.473034 2.809792 4.471751 4.658619 2.091733 3.557832 3.501033 5.511913 2.166532 2.778960 1.091537 3.491863 4.646855 4.039525 2.513820 5.894347 5.417715 4.850612 6.198832 4.017638 4.771832 2.416977 3.699467 2.495299 1.758818 0.000000 4.902915 4.853504 4.960182 4.688979 4.835984 4.551037 2.785918 3.236301 3.215931 3.907304 2.753452 3.549740 2.620309 2.148711 3.370187 1.081842 4.092259 3.859126 2.126387 3.656314 3.366180 4.771505 3.602477 3.702223 4.262472 4.293359 2.168222 3.671798 0.000000 2.812630 2.863063 7.832625 6.108387 7.713302 5.931478 5.958462 5.596905 6.660168 6.190342 4.699124 5.283486 5.927935 3.423660 2.152799 3.858425 6.564107 1.080975 3.400576 5.281433 2.153984 6.921788 6.912124 4.742700 4.854444 6.303016 6.305489 6.784457 4.940101 0.000000 5.617067 2.870462 7.042280 6.432648 6.174492 5.462458 4.806105 4.952934 5.146351 4.779885 4.701235 5.429092 4.961551 3.420290 3.851652 2.153185 5.951718 3.397419 1.081737 4.721006 2.149539 6.166075 5.009545 5.479282 5.798017 6.375261 4.621590 6.046170 2.453476 4.293608 0.000000 4.195768 5.608916 7.656205 6.757692 8.556207 7.745698 5.908129 2.138462 3.239152 2.147905 3.759515 2.861410 4.860651 3.442823 3.588145 3.779155 6.929825 4.068346 4.232828 1.079243 4.356943 8.040180 3.152997 4.436508 2.565389 3.716501 4.716336 5.442137 4.199566 4.646526 4.901419 0.000000 6.547468 8.516661 2.599318 2.595829 2.006236 2.006518 3.302426 7.576012 7.688431 9.282032 5.249482 6.677599 4.549871 5.600471 6.192850 5.912407 2.174979 6.969450 6.718946 8.578679 7.197407 1.092537 8.735025 4.884955 7.233787 6.777552 5.267732 4.634261 5.827148 7.615248 7.211742 8.895317 0.000000 7.430261 7.676405 7.459479 7.752912 8.192114 8.455969 5.989545 3.133990 2.102466 2.152186 5.128468 4.477906 4.961560 5.273188 6.334374 4.756405 7.213126 6.888663 5.441664 3.136460 6.480100 8.296106 1.079274 6.170215 5.186681 4.725558 4.039223 5.372618 4.141190 7.828626 5.444704 4.165580 9.261865 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2375015 0.1626602 0.1283991 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= 588 RedAO= T EigKep= 1.23D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.48D-07 NBFU= 586 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= 606 605 605 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.65336176715 -2061.65336176683 0.000000000315 -2061.65336177 2 2.055476904684e+03 -9.598410222425e+03 3.115306115975e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10532 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 102 IRICut= 255 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.20% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 2.06D+02 5.83D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 5.59D+01 1.63D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 5.62D-01 6.73D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 4.05D-03 7.20D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 1.03D-05 3.03D-04. 100 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.94D-08 1.19D-05. 55 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 2.63D-11 4.56D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 3.65D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 668 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.015 26.854 198.205 14.248 -2.815 195.465 280.295 56.002 279.345 20.919 -9.572 331.690 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT81261.500S Tue Aug 24 12:41:18 2021 4.20883273e-01 3.51076111e-01 8.60379217e-01 1.95014671e+02 2.68540219e+01 1.98205105e+02 1.42479777e+01 -2.81504915e+00 1.95464820e+02 -2.3639 -0.0020 -0.0012 0.0006 0.7646 3.3063 11.7130 20.6379 25.2754 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6896 20.6369 25.2737 27.9723 40.9412 59.7373 72.7635 84.9094 105.3843 129.6119 152.2358 168.1584 171.6435 191.1514 217.4207 219.0735 254.3910 326.9953 348.9233 354.1890 366.1184 387.7916 399.6721 418.6955 430.7327 459.4956 523.0683 533.0662 554.8407 580.1777 583.9108 608.9192 640.6521 661.0546 688.3980 694.6346 722.3942 731.1912 769.3121 813.9202 821.7373 848.9130 859.6010 882.2292 903.2552 914.0829 966.9127 973.3680 987.0238 1020.2639 1028.1374 1035.6043 1042.9199 1063.1645 1095.5901 1106.8075 1109.3925 1124.9782 1145.5069 1164.3193 1176.2828 1201.3726 1228.9036 1245.4374 1277.4950 1294.5914 1300.5657 1308.1179 1321.6979 1337.6581 1352.0312 1362.8270 1375.3175 1394.9486 1407.2978 1416.2276 1420.6263 1437.7528 1466.4507 1491.4739 1505.8035 1524.5724 1538.5263 1595.9576 1628.9411 3065.6033 3079.7566 3086.6393 3097.6443 3122.0167 3155.1931 3196.3637 3211.5320 3214.9321 3245.0761 3249.0157 16.0101 12.8443 7.7773 10.7771 8.1875 7.1146 9.5743 7.5913 7.8586 11.1598 10.6429 5.9311 6.4513 8.8057 15.8596 14.3314 3.8285 5.9152 8.0149 10.1479 3.9287 3.6595 6.8208 4.5755 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-0.000006191 -0.000024166 -0.000001564 -0.000000158 -0.000004102 0.000001006 -0.000002662 -0.000006238 -0.000001404 -0.000002218 -0.000005832 0.000003077 -0.000002679 0.000001348 0.000002912 0.000001960 0.000001220 -0.000000245 -0.000000267 0.000002312 0.000002327 -0.000002903 0.000002253 0.000000857 -0.000000350 -0.000001105 -0.000005399 0.000000185 0.000000206 0.000003768 0.000000084 -0.000003272 -0.000000953 0.000000164 0.000002014 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 24-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/gas/CONF15/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction tetraconazole CONF15 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 611 A 588 A 588 950 611 94 94 2366.0169092741 34 34 34 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 -0.0430692747 0.000000 5.398179 0.000000 6.252026 8.856121 0.000000 4.368767 7.611815 2.181352 0.000000 7.083811 7.988799 2.788120 3.542227 0.000000 5.467072 6.568582 3.540754 2.773881 2.204252 0.000000 4.903105 6.693930 2.252524 2.259967 2.773354 2.773878 0.000000 4.486534 6.520839 5.923577 5.489144 7.135434 6.766075 4.419048 0.000000 5.689769 7.187035 5.811219 5.876841 6.968183 7.014915 4.433005 1.359472 0.000000 5.954918 6.341044 7.763326 7.440821 8.517870 8.214471 6.019175 2.194468 2.263288 0.000000 3.102371 6.081068 3.990508 3.055302 5.187465 4.490950 2.460983 2.509653 3.196297 4.448260 0.000000 3.532689 6.740330 5.076851 4.353995 6.592962 6.037734 3.823138 1.453600 2.453787 3.609830 1.549669 0.000000 4.538179 6.875945 2.859102 2.812943 4.160004 4.119507 1.452952 3.135970 3.169400 4.939871 1.531837 2.531487 0.000000 2.757223 4.564669 4.928329 3.778267 5.361262 4.309492 2.932523 2.936810 3.718890 4.277425 1.517365 2.520075 2.560991 0.000000 1.766697 4.005966 5.910427 4.340554 6.244781 4.762930 4.062974 3.811601 4.841127 4.964156 2.546846 3.285412 3.827606 1.400443 0.000000 4.030353 4.013836 5.324923 4.588015 5.203805 4.434960 3.098084 3.285260 3.681433 4.015188 2.548953 3.416993 2.966436 1.399095 2.381683 0.000000 5.226214 7.570852 1.376031 1.380548 2.370496 2.367430 1.333842 5.452019 5.543827 7.226378 3.234520 4.595386 2.387045 3.864982 4.748438 4.271875 0.000000 2.696960 2.716794 7.010642 5.458775 6.887016 5.277560 5.026708 4.753105 5.722189 5.394447 3.839571 4.516267 4.978726 2.449030 1.391600 2.777471 5.758614 0.000000 4.535501 2.727170 6.516058 5.659864 5.945070 4.980594 4.270579 4.328897 4.758741 4.514187 3.836520 4.608691 4.337771 2.442696 2.769920 1.389356 5.365711 2.418452 0.000000 4.712661 5.976529 7.137412 6.533944 8.073782 7.531594 5.425537 1.351461 2.211855 1.320509 3.479634 2.532235 4.293854 3.371966 3.922665 3.511364 6.526820 4.532306 4.168058 0.000000 3.994724 1.753948 7.259448 6.020720 6.738865 5.365457 5.095338 4.954709 5.671101 5.179402 4.327234 5.047783 5.166697 2.810732 2.390675 2.394283 6.009147 1.389192 1.390051 4.627377 0.000000 6.033034 7.639064 2.361205 2.357915 1.357290 1.357673 2.373467 6.731987 6.805455 8.326119 4.492193 5.961713 3.740508 4.728969 5.438868 4.902427 1.540141 6.184458 5.711940 7.686272 6.293306 0.000000 6.394775 7.041315 6.991786 7.031460 7.847315 7.875433 5.434970 2.093694 1.324332 1.360419 4.238609 3.491448 4.314465 4.382478 5.378270 4.048738 6.642143 5.999031 4.815982 2.094896 5.739476 7.786696 0.000000 2.650381 6.519878 3.823959 2.427022 5.243195 4.310634 2.739525 3.394330 4.172237 5.412126 1.091158 2.124675 2.125212 2.129352 2.679600 3.368470 3.059476 4.050454 4.539474 4.331778 4.795537 4.310174 5.261465 0.000000 2.917119 6.649243 5.848638 4.786839 7.343687 6.510259 4.612194 2.059913 3.307370 3.921137 2.167056 1.090076 3.459224 2.795239 3.076495 3.881217 5.271656 4.268163 4.883439 2.657114 5.029697 6.578087 4.137181 2.382234 0.000000 4.289978 7.813963 4.866746 4.428076 6.777190 6.454852 4.081770 2.071452 2.659320 4.212833 2.188471 1.092052 2.692811 3.470436 4.274213 4.334417 4.678754 5.559007 5.601017 3.284283 6.106436 6.161011 3.851122 2.511579 1.767253 0.000000 5.243112 6.865922 3.518177 3.840032 4.485570 4.737453 2.031665 2.869062 2.498252 4.337952 2.191910 2.798252 1.086492 2.899885 4.283969 2.853295 3.179904 5.283949 4.185233 3.964579 5.225972 4.367595 3.532218 3.053388 3.833065 2.991527 0.000000 5.037865 7.925386 2.473034 2.809792 4.471751 4.658619 2.091733 3.557832 3.501033 5.511913 2.166532 2.778960 1.091537 3.491863 4.646855 4.039525 2.513820 5.894347 5.417715 4.850612 6.198832 4.017638 4.771832 2.416977 3.699467 2.495299 1.758818 0.000000 4.902915 4.853504 4.960182 4.688979 4.835984 4.551037 2.785918 3.236301 3.215931 3.907304 2.753452 3.549740 2.620309 2.148711 3.370187 1.081842 4.092259 3.859126 2.126387 3.656314 3.366180 4.771505 3.602477 3.702223 4.262472 4.293359 2.168222 3.671798 0.000000 2.812630 2.863063 7.832625 6.108387 7.713302 5.931478 5.958462 5.596905 6.660168 6.190342 4.699124 5.283486 5.927935 3.423660 2.152799 3.858425 6.564107 1.080975 3.400576 5.281433 2.153984 6.921788 6.912124 4.742700 4.854444 6.303016 6.305489 6.784457 4.940101 0.000000 5.617067 2.870462 7.042280 6.432648 6.174492 5.462458 4.806105 4.952934 5.146351 4.779885 4.701235 5.429092 4.961551 3.420290 3.851652 2.153185 5.951718 3.397419 1.081737 4.721006 2.149539 6.166075 5.009545 5.479282 5.798017 6.375261 4.621590 6.046170 2.453476 4.293608 0.000000 4.195768 5.608916 7.656205 6.757692 8.556207 7.745698 5.908129 2.138462 3.239152 2.147905 3.759515 2.861410 4.860651 3.442823 3.588145 3.779155 6.929825 4.068346 4.232828 1.079243 4.356943 8.040180 3.152997 4.436508 2.565389 3.716501 4.716336 5.442137 4.199566 4.646526 4.901419 0.000000 6.547468 8.516661 2.599318 2.595829 2.006236 2.006518 3.302426 7.576012 7.688431 9.282032 5.249482 6.677599 4.549871 5.600471 6.192850 5.912407 2.174979 6.969450 6.718946 8.578679 7.197407 1.092537 8.735025 4.884955 7.233787 6.777552 5.267732 4.634261 5.827148 7.615248 7.211742 8.895317 0.000000 7.430261 7.676405 7.459479 7.752912 8.192114 8.455969 5.989545 3.133990 2.102466 2.152186 5.128468 4.477906 4.961560 5.273188 6.334374 4.756405 7.213126 6.888663 5.441664 3.136460 6.480100 8.296106 1.079274 6.170215 5.186681 4.725558 4.039223 5.372618 4.141190 7.828626 5.444704 4.165580 9.261865 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2375015 0.1626602 0.1283991 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= 588 RedAO= T EigKep= 1.23D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.48D-07 NBFU= 586 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= 606 605 605 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.65336176675 -2061.65336177 1 2.055476904691e+03 -9.598410222762e+03 3.115306116305e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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. PT694.700S Tue Aug 24 12:41:49 2021 GINC-CIBELES2-338 PAULAPLA 24-Aug-2021 0 Wavefunction tetraconazole CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6533618 RMSD=1.731e-09 Dipole=0.3723496,-0.3729245,-0.8734602 Quadrupole=-3.2090862,-1.2638735,4.4729597,-1.2959064,1.6458771,2.1273288 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.1594645725 0.6463537221 -2.9405536181 0 -3.2794406685 3.4226829353 1.1750310245 0 4.135617879 -1.2227393561 -0.1916579357 0 2.9307392455 -0.0256189755 -1.5604045808 0 4.3045920206 0.9414224822 1.5580454406 0 3.0832052159 2.1388447038 0.1676778776 0 2.1423710717 -0.4473635848 0.5151814575 0 -1.5845828878 -2.7546307156 -0.0454597213 0 -1.1007487396 -3.4247147447 1.033918236 0 -3.2861493812 -2.9164429685 1.3308319094 0 0.1938188389 -1.1573086019 -0.8097943962 0 -0.7184050268 -2.3641942931 -1.1455729379 0 1.3186704524 -1.5835090332 0.1386711662 0 -0.6341846469 0.0115901913 -0.309311638 0 -1.3007903548 0.8688310239 -1.1936278032 0 -0.8281349348 0.2465434927 1.0562095653 0 3.2244350147 -0.1920593644 -0.2217662954 0 -2.1077373716 1.9155502271 -0.7580059432 0 -1.6308125377 1.2787582549 1.5258395882 0 -2.8859753427 -2.4539478979 0.1604889455 0 -2.2640171541 2.1094842528 0.6086767613 0 3.9357450059 1.0862532077 0.2598878917 0 -2.160285047 -3.4986741979 1.8249740947 0 0.6624354148 -0.8674480786 -1.751603824 0 -1.3606770138 -2.1030714062 -1.986742527 0 -0.1202240612 -3.2322704094 -1.4305324573 0 0.9438760016 -1.9897368269 1.0740706638 0 1.9385152226 -2.3493080307 -0.331220535 0 -0.3389217562 -0.3908603492 1.7806193453 0 -2.6020091249 2.5614497505 -1.4700573681 0 -1.7632636836 1.4365091796 2.5877846655 0 -3.4810954956 -1.9086472048 -0.5559219741 0 4.8206912221 1.2796103136 -0.3509473234 0 -2.1188089556 -3.9930484601 2.7834652173 Gaussian 16 24-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/gas/CONF15/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum tetraconazole CONF15 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 611 A 588 A 588 950 611 94 94 2366.0169092741 34 34 34 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 -0.0430692747 0.000000 5.398179 0.000000 6.252026 8.856121 0.000000 4.368767 7.611815 2.181352 0.000000 7.083811 7.988799 2.788120 3.542227 0.000000 5.467072 6.568582 3.540754 2.773881 2.204252 0.000000 4.903105 6.693930 2.252524 2.259967 2.773354 2.773878 0.000000 4.486534 6.520839 5.923577 5.489144 7.135434 6.766075 4.419048 0.000000 5.689769 7.187035 5.811219 5.876841 6.968183 7.014915 4.433005 1.359472 0.000000 5.954918 6.341044 7.763326 7.440821 8.517870 8.214471 6.019175 2.194468 2.263288 0.000000 3.102371 6.081068 3.990508 3.055302 5.187465 4.490950 2.460983 2.509653 3.196297 4.448260 0.000000 3.532689 6.740330 5.076851 4.353995 6.592962 6.037734 3.823138 1.453600 2.453787 3.609830 1.549669 0.000000 4.538179 6.875945 2.859102 2.812943 4.160004 4.119507 1.452952 3.135970 3.169400 4.939871 1.531837 2.531487 0.000000 2.757223 4.564669 4.928329 3.778267 5.361262 4.309492 2.932523 2.936810 3.718890 4.277425 1.517365 2.520075 2.560991 0.000000 1.766697 4.005966 5.910427 4.340554 6.244781 4.762930 4.062974 3.811601 4.841127 4.964156 2.546846 3.285412 3.827606 1.400443 0.000000 4.030353 4.013836 5.324923 4.588015 5.203805 4.434960 3.098084 3.285260 3.681433 4.015188 2.548953 3.416993 2.966436 1.399095 2.381683 0.000000 5.226214 7.570852 1.376031 1.380548 2.370496 2.367430 1.333842 5.452019 5.543827 7.226378 3.234520 4.595386 2.387045 3.864982 4.748438 4.271875 0.000000 2.696960 2.716794 7.010642 5.458775 6.887016 5.277560 5.026708 4.753105 5.722189 5.394447 3.839571 4.516267 4.978726 2.449030 1.391600 2.777471 5.758614 0.000000 4.535501 2.727170 6.516058 5.659864 5.945070 4.980594 4.270579 4.328897 4.758741 4.514187 3.836520 4.608691 4.337771 2.442696 2.769920 1.389356 5.365711 2.418452 0.000000 4.712661 5.976529 7.137412 6.533944 8.073782 7.531594 5.425537 1.351461 2.211855 1.320509 3.479634 2.532235 4.293854 3.371966 3.922665 3.511364 6.526820 4.532306 4.168058 0.000000 3.994724 1.753948 7.259448 6.020720 6.738865 5.365457 5.095338 4.954709 5.671101 5.179402 4.327234 5.047783 5.166697 2.810732 2.390675 2.394283 6.009147 1.389192 1.390051 4.627377 0.000000 6.033034 7.639064 2.361205 2.357915 1.357290 1.357673 2.373467 6.731987 6.805455 8.326119 4.492193 5.961713 3.740508 4.728969 5.438868 4.902427 1.540141 6.184458 5.711940 7.686272 6.293306 0.000000 6.394775 7.041315 6.991786 7.031460 7.847315 7.875433 5.434970 2.093694 1.324332 1.360419 4.238609 3.491448 4.314465 4.382478 5.378270 4.048738 6.642143 5.999031 4.815982 2.094896 5.739476 7.786696 0.000000 2.650381 6.519878 3.823959 2.427022 5.243195 4.310634 2.739525 3.394330 4.172237 5.412126 1.091158 2.124675 2.125212 2.129352 2.679600 3.368470 3.059476 4.050454 4.539474 4.331778 4.795537 4.310174 5.261465 0.000000 2.917119 6.649243 5.848638 4.786839 7.343687 6.510259 4.612194 2.059913 3.307370 3.921137 2.167056 1.090076 3.459224 2.795239 3.076495 3.881217 5.271656 4.268163 4.883439 2.657114 5.029697 6.578087 4.137181 2.382234 0.000000 4.289978 7.813963 4.866746 4.428076 6.777190 6.454852 4.081770 2.071452 2.659320 4.212833 2.188471 1.092052 2.692811 3.470436 4.274213 4.334417 4.678754 5.559007 5.601017 3.284283 6.106436 6.161011 3.851122 2.511579 1.767253 0.000000 5.243112 6.865922 3.518177 3.840032 4.485570 4.737453 2.031665 2.869062 2.498252 4.337952 2.191910 2.798252 1.086492 2.899885 4.283969 2.853295 3.179904 5.283949 4.185233 3.964579 5.225972 4.367595 3.532218 3.053388 3.833065 2.991527 0.000000 5.037865 7.925386 2.473034 2.809792 4.471751 4.658619 2.091733 3.557832 3.501033 5.511913 2.166532 2.778960 1.091537 3.491863 4.646855 4.039525 2.513820 5.894347 5.417715 4.850612 6.198832 4.017638 4.771832 2.416977 3.699467 2.495299 1.758818 0.000000 4.902915 4.853504 4.960182 4.688979 4.835984 4.551037 2.785918 3.236301 3.215931 3.907304 2.753452 3.549740 2.620309 2.148711 3.370187 1.081842 4.092259 3.859126 2.126387 3.656314 3.366180 4.771505 3.602477 3.702223 4.262472 4.293359 2.168222 3.671798 0.000000 2.812630 2.863063 7.832625 6.108387 7.713302 5.931478 5.958462 5.596905 6.660168 6.190342 4.699124 5.283486 5.927935 3.423660 2.152799 3.858425 6.564107 1.080975 3.400576 5.281433 2.153984 6.921788 6.912124 4.742700 4.854444 6.303016 6.305489 6.784457 4.940101 0.000000 5.617067 2.870462 7.042280 6.432648 6.174492 5.462458 4.806105 4.952934 5.146351 4.779885 4.701235 5.429092 4.961551 3.420290 3.851652 2.153185 5.951718 3.397419 1.081737 4.721006 2.149539 6.166075 5.009545 5.479282 5.798017 6.375261 4.621590 6.046170 2.453476 4.293608 0.000000 4.195768 5.608916 7.656205 6.757692 8.556207 7.745698 5.908129 2.138462 3.239152 2.147905 3.759515 2.861410 4.860651 3.442823 3.588145 3.779155 6.929825 4.068346 4.232828 1.079243 4.356943 8.040180 3.152997 4.436508 2.565389 3.716501 4.716336 5.442137 4.199566 4.646526 4.901419 0.000000 6.547468 8.516661 2.599318 2.595829 2.006236 2.006518 3.302426 7.576012 7.688431 9.282032 5.249482 6.677599 4.549871 5.600471 6.192850 5.912407 2.174979 6.969450 6.718946 8.578679 7.197407 1.092537 8.735025 4.884955 7.233787 6.777552 5.267732 4.634261 5.827148 7.615248 7.211742 8.895317 0.000000 7.430261 7.676405 7.459479 7.752912 8.192114 8.455969 5.989545 3.133990 2.102466 2.152186 5.128468 4.477906 4.961560 5.273188 6.334374 4.756405 7.213126 6.888663 5.441664 3.136460 6.480100 8.296106 1.079274 6.170215 5.186681 4.725558 4.039223 5.372618 4.141190 7.828626 5.444704 4.165580 9.261865 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2375015 0.1626602 0.1283991 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= 588 RedAO= T EigKep= 1.23D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.48D-07 NBFU= 586 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= 606 605 605 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.65336176675 -2061.65336177 1 2.055476904691e+03 -9.598410222762e+03 3.115306116305e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9887 248.53 0.0050 0.000 93 96 -0.38973 94 95 0.56488 94 96 0.11860 -2061.47002915 2 Singlet-A 5.5396 223.81 0.1033 0.000 93 95 0.32388 94 95 -0.14107 94 96 0.60155 3 Singlet-A 5.7110 217.10 0.0001 0.000 94 97 -0.19053 94 98 0.66415 4 Singlet-A 5.8325 212.58 0.0062 0.000 92 95 0.66626 92 96 -0.15233 93 95 0.16865 5 Singlet-A 5.8727 211.12 0.0025 0.000 92 95 0.15154 92 96 0.66694 93 96 0.15522 6 Singlet-A 5.9104 209.77 0.0102 0.000 94 97 0.66300 94 98 0.19423 7 Singlet-A 6.0299 205.62 0.0036 0.000 91 95 0.23065 91 96 -0.15909 91 97 0.60682 91 98 0.13647 91 99 -0.15021 8 Singlet-A 6.0462 205.06 0.0028 0.000 93 97 -0.17456 93 98 0.65406 9 Singlet-A 6.1640 201.14 0.0205 0.000 91 95 0.63366 91 97 -0.18712 93 95 -0.17083 10 Singlet-A 6.1922 200.23 0.1505 0.000 87 95 0.11655 91 95 0.18896 91 96 0.22545 92 95 -0.11046 93 95 0.44766 93 96 -0.19532 94 95 -0.16200 94 96 -0.25927 94 99 -0.14826 PT40569.900S Tue Aug 24 13:10:01 2021 GINC-CIBELES2-338 PAULAPLA 24-Aug-2021 0 Electronic spectrum tetraconazole CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6533618 RMSD=3.736e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.1594645725 0.6463537221 -2.9405536181 0 -3.2794406685 3.4226829353 1.1750310245 0 4.135617879 -1.2227393561 -0.1916579357 0 2.9307392455 -0.0256189755 -1.5604045808 0 4.3045920206 0.9414224822 1.5580454406 0 3.0832052159 2.1388447038 0.1676778776 0 2.1423710717 -0.4473635848 0.5151814575 0 -1.5845828878 -2.7546307156 -0.0454597213 0 -1.1007487396 -3.4247147447 1.033918236 0 -3.2861493812 -2.9164429685 1.3308319094 0 0.1938188389 -1.1573086019 -0.8097943962 0 -0.7184050268 -2.3641942931 -1.1455729379 0 1.3186704524 -1.5835090332 0.1386711662 0 -0.6341846469 0.0115901913 -0.309311638 0 -1.3007903548 0.8688310239 -1.1936278032 0 -0.8281349348 0.2465434927 1.0562095653 0 3.2244350147 -0.1920593644 -0.2217662954 0 -2.1077373716 1.9155502271 -0.7580059432 0 -1.6308125377 1.2787582549 1.5258395882 0 -2.8859753427 -2.4539478979 0.1604889455 0 -2.2640171541 2.1094842528 0.6086767613 0 3.9357450059 1.0862532077 0.2598878917 0 -2.160285047 -3.4986741979 1.8249740947 0 0.6624354148 -0.8674480786 -1.751603824 0 -1.3606770138 -2.1030714062 -1.986742527 0 -0.1202240612 -3.2322704094 -1.4305324573 0 0.9438760016 -1.9897368269 1.0740706638 0 1.9385152226 -2.3493080307 -0.331220535 0 -0.3389217562 -0.3908603492 1.7806193453 0 -2.6020091249 2.5614497505 -1.4700573681 0 -1.7632636836 1.4365091796 2.5877846655 0 -3.4810954956 -1.9086472048 -0.5559219741 0 4.8206912221 1.2796103136 -0.3509473234 0 -2.1188089556 -3.9930484601 2.7834652173 Gaussian 16 24-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/gas/CONF15/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point tetraconazole CONF15 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1150 A 1012 A 1012 1489 1150 94 94 2366.0169092741 34 34 34 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 -0.0430692747 0.000000 5.398179 0.000000 6.252026 8.856121 0.000000 4.368767 7.611815 2.181352 0.000000 7.083811 7.988799 2.788120 3.542227 0.000000 5.467072 6.568582 3.540754 2.773881 2.204252 0.000000 4.903105 6.693930 2.252524 2.259967 2.773354 2.773878 0.000000 4.486534 6.520839 5.923577 5.489144 7.135434 6.766075 4.419048 0.000000 5.689769 7.187035 5.811219 5.876841 6.968183 7.014915 4.433005 1.359472 0.000000 5.954918 6.341044 7.763326 7.440821 8.517870 8.214471 6.019175 2.194468 2.263288 0.000000 3.102371 6.081068 3.990508 3.055302 5.187465 4.490950 2.460983 2.509653 3.196297 4.448260 0.000000 3.532689 6.740330 5.076851 4.353995 6.592962 6.037734 3.823138 1.453600 2.453787 3.609830 1.549669 0.000000 4.538179 6.875945 2.859102 2.812943 4.160004 4.119507 1.452952 3.135970 3.169400 4.939871 1.531837 2.531487 0.000000 2.757223 4.564669 4.928329 3.778267 5.361262 4.309492 2.932523 2.936810 3.718890 4.277425 1.517365 2.520075 2.560991 0.000000 1.766697 4.005966 5.910427 4.340554 6.244781 4.762930 4.062974 3.811601 4.841127 4.964156 2.546846 3.285412 3.827606 1.400443 0.000000 4.030353 4.013836 5.324923 4.588015 5.203805 4.434960 3.098084 3.285260 3.681433 4.015188 2.548953 3.416993 2.966436 1.399095 2.381683 0.000000 5.226214 7.570852 1.376031 1.380548 2.370496 2.367430 1.333842 5.452019 5.543827 7.226378 3.234520 4.595386 2.387045 3.864982 4.748438 4.271875 0.000000 2.696960 2.716794 7.010642 5.458775 6.887016 5.277560 5.026708 4.753105 5.722189 5.394447 3.839571 4.516267 4.978726 2.449030 1.391600 2.777471 5.758614 0.000000 4.535501 2.727170 6.516058 5.659864 5.945070 4.980594 4.270579 4.328897 4.758741 4.514187 3.836520 4.608691 4.337771 2.442696 2.769920 1.389356 5.365711 2.418452 0.000000 4.712661 5.976529 7.137412 6.533944 8.073782 7.531594 5.425537 1.351461 2.211855 1.320509 3.479634 2.532235 4.293854 3.371966 3.922665 3.511364 6.526820 4.532306 4.168058 0.000000 3.994724 1.753948 7.259448 6.020720 6.738865 5.365457 5.095338 4.954709 5.671101 5.179402 4.327234 5.047783 5.166697 2.810732 2.390675 2.394283 6.009147 1.389192 1.390051 4.627377 0.000000 6.033034 7.639064 2.361205 2.357915 1.357290 1.357673 2.373467 6.731987 6.805455 8.326119 4.492193 5.961713 3.740508 4.728969 5.438868 4.902427 1.540141 6.184458 5.711940 7.686272 6.293306 0.000000 6.394775 7.041315 6.991786 7.031460 7.847315 7.875433 5.434970 2.093694 1.324332 1.360419 4.238609 3.491448 4.314465 4.382478 5.378270 4.048738 6.642143 5.999031 4.815982 2.094896 5.739476 7.786696 0.000000 2.650381 6.519878 3.823959 2.427022 5.243195 4.310634 2.739525 3.394330 4.172237 5.412126 1.091158 2.124675 2.125212 2.129352 2.679600 3.368470 3.059476 4.050454 4.539474 4.331778 4.795537 4.310174 5.261465 0.000000 2.917119 6.649243 5.848638 4.786839 7.343687 6.510259 4.612194 2.059913 3.307370 3.921137 2.167056 1.090076 3.459224 2.795239 3.076495 3.881217 5.271656 4.268163 4.883439 2.657114 5.029697 6.578087 4.137181 2.382234 0.000000 4.289978 7.813963 4.866746 4.428076 6.777190 6.454852 4.081770 2.071452 2.659320 4.212833 2.188471 1.092052 2.692811 3.470436 4.274213 4.334417 4.678754 5.559007 5.601017 3.284283 6.106436 6.161011 3.851122 2.511579 1.767253 0.000000 5.243112 6.865922 3.518177 3.840032 4.485570 4.737453 2.031665 2.869062 2.498252 4.337952 2.191910 2.798252 1.086492 2.899885 4.283969 2.853295 3.179904 5.283949 4.185233 3.964579 5.225972 4.367595 3.532218 3.053388 3.833065 2.991527 0.000000 5.037865 7.925386 2.473034 2.809792 4.471751 4.658619 2.091733 3.557832 3.501033 5.511913 2.166532 2.778960 1.091537 3.491863 4.646855 4.039525 2.513820 5.894347 5.417715 4.850612 6.198832 4.017638 4.771832 2.416977 3.699467 2.495299 1.758818 0.000000 4.902915 4.853504 4.960182 4.688979 4.835984 4.551037 2.785918 3.236301 3.215931 3.907304 2.753452 3.549740 2.620309 2.148711 3.370187 1.081842 4.092259 3.859126 2.126387 3.656314 3.366180 4.771505 3.602477 3.702223 4.262472 4.293359 2.168222 3.671798 0.000000 2.812630 2.863063 7.832625 6.108387 7.713302 5.931478 5.958462 5.596905 6.660168 6.190342 4.699124 5.283486 5.927935 3.423660 2.152799 3.858425 6.564107 1.080975 3.400576 5.281433 2.153984 6.921788 6.912124 4.742700 4.854444 6.303016 6.305489 6.784457 4.940101 0.000000 5.617067 2.870462 7.042280 6.432648 6.174492 5.462458 4.806105 4.952934 5.146351 4.779885 4.701235 5.429092 4.961551 3.420290 3.851652 2.153185 5.951718 3.397419 1.081737 4.721006 2.149539 6.166075 5.009545 5.479282 5.798017 6.375261 4.621590 6.046170 2.453476 4.293608 0.000000 4.195768 5.608916 7.656205 6.757692 8.556207 7.745698 5.908129 2.138462 3.239152 2.147905 3.759515 2.861410 4.860651 3.442823 3.588145 3.779155 6.929825 4.068346 4.232828 1.079243 4.356943 8.040180 3.152997 4.436508 2.565389 3.716501 4.716336 5.442137 4.199566 4.646526 4.901419 0.000000 6.547468 8.516661 2.599318 2.595829 2.006236 2.006518 3.302426 7.576012 7.688431 9.282032 5.249482 6.677599 4.549871 5.600471 6.192850 5.912407 2.174979 6.969450 6.718946 8.578679 7.197407 1.092537 8.735025 4.884955 7.233787 6.777552 5.267732 4.634261 5.827148 7.615248 7.211742 8.895317 0.000000 7.430261 7.676405 7.459479 7.752912 8.192114 8.455969 5.989545 3.133990 2.102466 2.152186 5.128468 4.477906 4.961560 5.273188 6.334374 4.756405 7.213126 6.888663 5.441664 3.136460 6.480100 8.296106 1.079274 6.170215 5.186681 4.725558 4.039223 5.372618 4.141190 7.828626 5.444704 4.165580 9.261865 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2375015 0.1626602 0.1283991 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= 1012 RedAO= T EigKep= 1.33D-06 NBF= 1012 NBsUse= 1008 1.00D-06 EigRej= 9.46D-07 NBFU= 1008 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= 1134 1134 1134 1134 1134 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.65633542727 -2061.73894310382 -0.082607676555 -2061.73865431021 0.000288793610 -2061.73978932379 -0.001135013581 -2061.73983772910 -0.000048405310 -2061.73984486015 -0.000007131047 -2061.73984705100 -0.000002190849 -2061.73984711054 -0.000000059539 -2061.73984714172 -0.000000031180 -2061.73984714241 -0.000000000690 -2061.73984714274 -0.000000000329 -2061.73984714258 0.000000000158 -2061.73984714260 -0.000000000016 -2061.73984714 13 2.055059433446e+03 -9.598657510726e+03 3.115884390138e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244050010 LenY= 4242726360 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. PT38418.200S Tue Aug 24 13:36:46 2021 GINC-CIBELES2-338 PAULAPLA 24-Aug-2021 0 Single Point tetraconazole CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7398471 RMSD=2.324e-09 Dipole=0.3704692,-0.3482119,-0.844478 Quadrupole=-3.2378532,-1.1958902,4.4337434,-1.2632479,1.7403035,2.1005631 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.1594645725 0.6463537221 -2.9405536181 0 -3.2794406685 3.4226829353 1.1750310245 0 4.135617879 -1.2227393561 -0.1916579357 0 2.9307392455 -0.0256189755 -1.5604045808 0 4.3045920206 0.9414224822 1.5580454406 0 3.0832052159 2.1388447038 0.1676778776 0 2.1423710717 -0.4473635848 0.5151814575 0 -1.5845828878 -2.7546307156 -0.0454597213 0 -1.1007487396 -3.4247147447 1.033918236 0 -3.2861493812 -2.9164429685 1.3308319094 0 0.1938188389 -1.1573086019 -0.8097943962 0 -0.7184050268 -2.3641942931 -1.1455729379 0 1.3186704524 -1.5835090332 0.1386711662 0 -0.6341846469 0.0115901913 -0.309311638 0 -1.3007903548 0.8688310239 -1.1936278032 0 -0.8281349348 0.2465434927 1.0562095653 0 3.2244350147 -0.1920593644 -0.2217662954 0 -2.1077373716 1.9155502271 -0.7580059432 0 -1.6308125377 1.2787582549 1.5258395882 0 -2.8859753427 -2.4539478979 0.1604889455 0 -2.2640171541 2.1094842528 0.6086767613 0 3.9357450059 1.0862532077 0.2598878917 0 -2.160285047 -3.4986741979 1.8249740947 0 0.6624354148 -0.8674480786 -1.751603824 0 -1.3606770138 -2.1030714062 -1.986742527 0 -0.1202240612 -3.2322704094 -1.4305324573 0 0.9438760016 -1.9897368269 1.0740706638 0 1.9385152226 -2.3493080307 -0.331220535 0 -0.3389217562 -0.3908603492 1.7806193453 0 -2.6020091249 2.5614497505 -1.4700573681 0 -1.7632636836 1.4365091796 2.5877846655 0 -3.4810954956 -1.9086472048 -0.5559219741 0 4.8206912221 1.2796103136 -0.3509473234 0 -2.1188089556 -3.9930484601 2.7834652173