Gaussian 16 GINC-BELVIS7 PAULAPLA Optimization triflumizole_E CONF242 gas EM64L-G16RevC.01 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2941209/Gau-18550.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2941209/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF242/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triflumizole_E CONF242 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7256 1.3439 1.335 1.332 1.3965 1.4102 1.3902 1.383 1.3743 1.2615 1.3873 1.2914 1.3721 1.5093 1.1005 1.0963 1.514 1.0998 1.1002 1.3994 1.3928 1.5222 1.0929 1.0929 1.3872 1.5001 1.3827 1.0818 1.3841 1.0804 1.3546 1.0744 1.0913 1.0893 1.0886 1.0776 1.3848 1.0813 1.078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.1325 128.3767 125.3845 106.234 122.4769 105.8231 117.7786 116.3332 125.879 107.9124 112.1308 111.6261 109.2896 108.9983 106.8355 109.1728 110.3623 110.104 110.2648 110.0063 106.9114 121.1253 120.0133 118.7594 113.4683 107.3788 109.366 109.965 110.1463 106.2298 120.2946 119.334 120.3621 120.9668 118.978 120.0501 119.92 120.6505 119.4293 105.3236 123.1138 131.5112 111.2412 110.925 111.531 107.483 107.8478 107.6291 111.8151 121.4589 126.7167 106.7764 107.1193 111.123 107.2865 112.0319 112.1964 119.6035 120.1453 120.2512 119.6052 119.9395 120.4553 110.8028 121.5531 127.6438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 176.6046 -62.982 56.8572 -178.2526 60.4024 -57.3896 173.6288 -7.4049 -7.2806 171.6856 179.2407 -3.0946 0.013 177.6777 -179.0403 -0.0724 0.2171 179.1851 -178.4118 2.7317 -102.8137 80.9034 -0.3479 -179.2496 0.357 -179.4473 70.0992 -52.0814 -168.5066 -111.0296 126.7898 10.3646 60.5508 -177.719 -62.8573 -178.045 -56.3147 58.547 -60.3718 61.3585 176.2202 -176.4786 4.6286 -0.1502 -179.043 176.3494 -2.8212 -0.021 -179.1915 56.9192 176.5034 -63.5352 -63.3566 56.2277 176.189 179.8988 -60.517 59.4444 0.244 -179.5902 179.1253 -0.7089 59.6196 178.9695 -60.278 -119.2724 0.0775 120.8299 0.0978 -179.9223 179.2595 -0.7606 179.8794 -0.1665 -0.2844 179.6697 -0.2244 179.565 -177.6121 2.1773 179.9502 -0.0038 -0.0297 -179.9836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 627 A 604 A 965 627 2136.9819709101 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.45D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.26D-07 NBFU= 602 Berny optimization. local minimum Step number 18 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00298 0.00353 0.00529 0.00606 0.00825 0.01043 0.01605 0.01649 0.01853 0.02134 0.02164 0.02234 0.02249 0.02265 0.02275 0.02280 0.02297 0.02299 0.02306 0.02434 0.02494 0.03481 0.03628 0.03711 0.04893 0.05351 0.05387 0.05593 0.05626 0.05713 0.06812 0.07472 0.08486 0.10620 0.11267 0.11348 0.12269 0.12494 0.13707 0.13951 0.15329 0.15911 0.15964 0.15997 0.16000 0.16001 0.16008 0.16031 0.16119 0.21426 0.21899 0.22129 0.22347 0.22537 0.23505 0.23666 0.24507 0.24608 0.24833 0.24914 0.24998 0.25009 0.25031 0.25179 0.25858 0.26973 0.27408 0.29804 0.30312 0.30715 0.31645 0.32385 0.33219 0.33626 0.33696 0.33933 0.34278 0.34507 0.34583 0.34728 0.34941 0.35595 0.35792 0.35888 0.36137 0.36302 0.36395 0.36787 0.39891 0.43371 0.43945 0.44318 0.45461 0.46157 0.46880 0.47439 0.47895 0.48200 0.48587 0.50887 0.52369 0.53886 0.56422 0.58140 0.59664 0.69185 0.86266 -9.30116778e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.31849 2.57875 2.55086 2.54899 2.67408 2.70168 2.64868 2.63813 2.62323 2.39970 2.64376 2.46082 2.62118 2.86546 2.07825 2.06917 2.87260 2.07867 2.08023 2.65936 2.64648 2.89339 2.07043 2.06918 2.63449 2.84653 2.62532 2.04653 2.62449 2.04261 2.57299 2.03103 2.06903 2.06491 2.06322 2.03620 2.63007 2.04572 2.03818 1.97420 2.23132 2.19848 1.85329 2.13558 1.84707 2.06183 2.02675 2.19430 1.88674 1.94447 1.93912 1.90933 1.89899 1.88469 1.89255 1.91251 1.90930 1.93766 1.92928 1.88247 2.12064 2.09197 2.06802 1.97178 1.88114 1.89490 1.92526 1.92306 1.86401 2.10555 2.08738 2.08988 2.11249 2.07044 2.10026 2.08721 2.09673 2.09923 1.84056 2.12622 2.31439 1.93636 1.93827 1.93186 1.88224 1.88501 1.88813 1.94969 2.11281 2.22042 1.85868 1.85984 1.94310 1.86877 1.96094 1.96582 2.08598 2.10177 2.09543 2.08570 2.09037 2.10710 1.93412 2.11750 2.23154 3.07051 -1.11427 0.98802 -3.07994 1.08578 -0.97461 2.95474 -0.21176 -0.20272 2.91397 3.13034 -0.07143 0.00212 3.08353 -3.12500 -0.00635 0.00355 3.12220 -3.13549 0.03364 -1.72115 1.49855 -0.00756 -3.12447 0.00901 -3.12632 1.25656 -0.86373 -2.91894 -1.91209 2.25081 0.19560 1.09211 -3.05947 -1.04646 -3.08916 -0.95755 1.05546 -1.00077 1.13083 -3.13934 -3.06988 0.10109 -0.00535 -3.11757 3.07123 -0.06842 0.00540 -3.13424 1.04057 3.13374 -1.05185 -1.06609 1.02708 3.12467 -3.11985 -1.02668 1.07092 0.00449 -3.13243 3.11667 -0.02025 1.02929 3.11235 -1.05859 -2.08319 -0.00013 2.11211 -0.00456 3.13753 3.13505 -0.00604 3.14095 -0.00359 -0.00532 3.13333 -0.00680 3.12801 -3.07890 0.05591 -3.14093 0.00361 0.00016 -3.13848 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00000 -0.00001 0.00002 -0.00003 -0.00002 0.00003 -0.00003 0.00002 0.00003 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00039 0.00036 0.00040 0.00010 0.00011 0.00010 0.00000 0.00003 -0.00019 -0.00016 -0.00019 -0.00014 -0.00003 0.00002 0.00013 0.00017 -0.00003 0.00002 0.00001 -0.00002 -0.00016 -0.00012 0.00008 0.00003 -0.00010 -0.00001 -0.00009 -0.00007 -0.00010 -0.00006 -0.00005 -0.00007 -0.00009 -0.00011 -0.00008 -0.00010 -0.00012 -0.00009 -0.00011 -0.00013 -0.00010 0.00004 0.00005 0.00000 0.00002 -0.00003 -0.00005 0.00000 -0.00001 -0.00019 -0.00020 -0.00017 -0.00016 -0.00017 -0.00014 -0.00019 -0.00020 -0.00017 -0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00008 -0.00002 0.00002 -0.00008 0.00002 0.00002 -0.00000 -0.00000 3.31851 2.57876 2.55090 2.54903 2.67407 2.70167 2.64869 2.63811 2.62321 2.39970 2.64376 2.46082 2.62116 2.86546 2.07824 2.06916 2.87262 2.07867 2.08022 2.65937 2.64646 2.89340 2.07042 2.06917 2.63448 2.84647 2.62532 2.04653 2.62448 2.04260 2.57297 2.03103 2.06903 2.06490 2.06320 2.03620 2.63004 2.04572 2.03818 1.97418 2.23133 2.19847 1.85330 2.13556 1.84708 2.06180 2.02674 2.19434 1.88673 1.94447 1.93911 1.90931 1.89899 1.88472 1.89256 1.91251 1.90932 1.93764 1.92926 1.88248 2.12064 2.09197 2.06801 1.97176 1.88113 1.89491 1.92526 1.92306 1.86404 2.10557 2.08736 2.08988 2.11248 2.07045 2.10025 2.08718 2.09674 2.09926 1.84056 2.12620 2.31441 1.93634 1.93826 1.93185 1.88225 1.88501 1.88816 1.94969 2.11280 2.22043 1.85865 1.85982 1.94312 1.86874 1.96096 1.96584 2.08598 2.10177 2.09543 2.08569 2.09036 2.10713 1.93412 2.11750 2.23155 3.07090 -1.11391 0.98842 -3.07984 1.08589 -0.97452 2.95474 -0.21173 -0.20290 2.91381 3.13015 -0.07157 0.00209 3.08355 -3.12487 -0.00617 0.00352 3.12222 -3.13548 0.03362 -1.72130 1.49843 -0.00748 -3.12444 0.00891 -3.12633 1.25647 -0.86380 -2.91904 -1.91215 2.25077 0.19553 1.09202 -3.05958 -1.04654 -3.08925 -0.95768 1.05537 -1.00088 1.13070 -3.13944 -3.06984 0.10114 -0.00535 -3.11755 3.07119 -0.06846 0.00540 -3.13425 1.04038 3.13354 -1.05202 -1.06625 1.02691 3.12454 -3.12004 -1.02688 1.07075 0.00449 -3.13244 3.11665 -0.02028 1.02930 3.11236 -1.05858 -2.08317 -0.00011 2.11213 -0.00458 3.13754 3.13505 -0.00602 3.14094 -0.00359 -0.00532 3.13333 -0.00672 3.12800 -3.07888 0.05584 -3.14091 0.00362 0.00016 -3.13849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.001436 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.743327e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7561 1.3646 1.3499 1.3489 1.4151 1.4297 1.4016 1.396 1.3882 1.2699 1.399 1.3022 1.3871 1.5163 1.0998 1.095 1.5201 1.1 1.1008 1.4073 1.4005 1.5311 1.0956 1.095 1.3941 1.5063 1.3893 1.083 1.3888 1.0809 1.3616 1.0748 1.0949 1.0927 1.0918 1.0775 1.3918 1.0826 1.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.1131 127.8455 125.9639 106.1858 122.3596 105.8296 118.1341 116.1244 125.7242 108.1023 111.4099 111.1034 109.3965 108.8039 107.9851 108.4352 109.579 109.3946 111.0195 110.5395 107.8578 121.5036 119.8608 118.4886 112.9744 107.7813 108.5697 110.3094 110.1834 106.7999 120.6394 119.5978 119.7415 121.0365 118.6273 120.3361 119.5883 120.134 120.2772 105.4562 121.8235 132.6048 110.9452 111.0549 110.6876 107.8444 108.0033 108.1817 111.7091 121.0552 127.2206 106.4944 106.5608 111.3312 107.0726 112.3535 112.6331 119.5179 120.4226 120.0595 119.502 119.7696 120.7282 110.8169 121.3241 127.8579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 175.9273 -63.8429 56.6094 -176.4673 62.2105 -55.8413 169.2941 -12.1327 -11.6148 166.9584 179.3555 -4.0929 0.1214 176.6731 -179.0491 -0.3636 0.2036 178.8891 -179.6505 1.9275 -98.6146 85.8606 -0.433 -179.0188 0.516 -179.1252 71.9954 -49.4879 -167.2429 -109.5545 128.9622 11.2072 62.5734 -175.2949 -59.9578 -176.9956 -54.8638 60.4732 -57.3399 64.7918 -179.8712 -175.891 5.7921 -0.3065 -178.6235 175.9683 -3.9199 0.3093 -179.579 59.6203 179.5501 -60.2665 -61.0825 58.8473 179.0307 -178.754 -58.8242 61.3592 0.2574 -179.475 178.5719 -1.1605 58.974 178.3248 -60.6526 -119.3582 -0.0075 121.0151 -0.2614 179.7673 179.625 -0.3463 179.9631 -0.2054 -0.3049 179.5266 -0.3898 179.222 -176.4082 3.2036 -179.9622 0.2067 0.0092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0397085000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.028828 0.000000 5.155995 2.150325 0.000000 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5.782210 3.409477 6.269503 3.870916 2.150599 3.395463 7.540180 5.384272 7.237201 5.376926 1.082551 2.149027 8.599112 6.271756 4.571546 6.723516 5.143588 6.893589 7.049590 2.484423 4.286728 7.526636 4.720124 6.137453 4.947425 6.952604 0.000000 11.343943 6.665733 8.650048 7.099427 5.122062 3.250485 5.522387 2.154707 4.591859 5.133048 6.110189 6.856141 6.555157 7.738273 7.570574 9.081745 2.195368 7.255994 3.167110 7.452386 8.935017 9.605982 1.078559 4.868162 6.202511 5.936762 7.033497 7.385867 5.842352 7.183636 9.820382 2.752089 8.081413 7.793480 6.685335 4.185878 9.584476 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2792508 0.1633882 0.1174280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2119.4067015300 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0394523389 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2122.0991732017 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0396713004 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2122.1634964288 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0396807214 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2122.6309426540 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0397057133 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2123.2980765847 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0397369768 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2123.9425518741 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0397691428 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2124.3279610594 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0397866966 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2124.6971184792 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0398082190 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2124.8324528522 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0398146847 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2124.9013322631 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0398162309 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2124.9594291381 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0398174899 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2124.9954586750 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0398157919 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2125.0469091280 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0398154748 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2125.0674355816 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0398140031 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2125.1130809583 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0398132597 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2125.1082396535 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0398135038 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2125.1210238028 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0398143141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.60D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.47D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 622 622 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.65960113261 -1579.83973162543 -0.180130492818 -1580.13389454151 -0.294162916086 -1580.16831421721 -0.034419675698 -1580.18646360775 -0.018149390537 -1580.18714109024 -0.000677482489 -1580.18724505005 -0.000103959813 -1580.18726022666 -0.000015176614 -1580.18726115600 -0.000000929333 -1580.18726136104 -0.000000205042 -1580.18726137505 -0.000000014015 -1580.18726137683 -0.000000001779 -1580.18726137715 -0.000000000318 -1580.18726137715 0.000000000002 -1580.18726137704 0.000000000106 -1580.18726137707 -0.000000000026 -1580.18726138 16 1.575555079599e+03 -7.990255170956e+03 2.697570567570e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 8.14308574e-02 2.09499052e+00 8.90567348e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013009992 0.006283888 0.001801307 0.012268617 -0.000866394 0.011118963 -0.012001064 -0.006085873 0.006682234 0.004287972 -0.010454478 -0.010961910 0.004904210 0.002250656 -0.006728064 -0.002546040 0.002891186 0.002361597 -0.003349941 -0.004032963 -0.006937934 0.007763426 -0.009954199 -0.008468593 0.001143067 0.002724737 0.004399036 -0.006544560 -0.007609131 0.004353913 0.000647181 0.006284545 0.008531350 0.000252860 0.000761676 0.000468281 0.002453171 0.001507229 0.001286023 -0.001694014 0.000637347 -0.000823504 0.002273573 0.003692913 -0.003321466 -0.004463172 -0.003001717 0.002749625 0.006222378 0.005603329 0.008467853 -0.000753216 0.001995116 -0.002696019 -0.012163995 -0.005349480 -0.008884393 -0.004415136 0.010848124 -0.003749229 0.000719804 0.005237397 -0.002189068 0.005606027 -0.002894274 -0.000677332 0.012282714 0.000013398 0.003682425 0.001560559 0.000083623 0.000198672 -0.000082377 0.000515260 -0.000916994 0.000627880 -0.001683254 0.000218549 -0.001725022 -0.000225224 -0.000864758 -0.000006295 0.001263419 0.001675421 0.001029900 -0.001508818 -0.000617411 0.001193426 0.000101458 -0.000013951 0.000373644 -0.001404254 0.000473584 -0.001465962 0.000771854 -0.000196169 -0.002421047 0.000443078 0.000754123 0.001461478 0.002031093 -0.000441114 -0.000174678 -0.002296440 -0.001102169 -0.000386789 0.000485611 0.000505246 -0.000591241 0.000990081 -0.000191929 0.000722655 -0.000050517 0.000053805 0.013009992 0.004728391 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.19068092948 -1580.19068931015 -0.000008380669 -1580.19068926372 0.000000046422 -1580.19068941477 -0.000000151051 -1580.19068941521 -0.000000000438 -1580.19068941688 -0.000000001667 -1580.19068941718 -0.000000000302 -1580.19068941709 0.000000000088 -1580.19068941722 -0.000000000122 -1580.19068941719 0.000000000021 -1580.19068942 10 1.574901414862e+03 -7.966063538956e+03 2.685890225188e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT133061.200S Fri Dec 10 13:28:57 2021 -1.22788217e-02 2.10670972e+00 8.30544590e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.1906894 1.733E-9 8.439E-6 -1.4549276,-1.6011872,3.0561148,8.4526951,8.8487484,-2.025919 C01 [X(C15H15Cl1F3N3O1)] 0.143306 1.976542 1.0958678 -0.000004416 0.000002232 0.000000040 -0.000003106 -0.000004801 0.000002132 -0.000006082 -0.000007525 0.000005892 0.000001737 -0.000012607 -0.000005351 -0.000003517 0.000004673 -0.000004189 0.000008915 -0.000005716 -0.000006270 0.000002573 -0.000002385 -0.000009633 -0.000003181 0.000015915 0.000009857 -0.000002263 -0.000001869 0.000010698 -0.000000050 -0.000009567 0.000007350 -0.000004996 -0.000008684 0.000003490 -0.000002861 0.000009358 -0.000000812 0.000013156 0.000002997 0.000009223 -0.000000104 -0.000016939 0.000008182 0.000000399 -0.000011311 0.000003530 -0.000014602 0.000005280 0.000002962 0.000001541 -0.000009026 -0.000021840 -0.000000647 0.000004956 -0.000014065 0.000005991 0.000008575 0.000012996 0.000003533 0.000048449 -0.000011891 -0.000014130 -0.000002245 0.000007209 0.000033873 -0.000006555 -0.000008985 -0.000011742 -0.000003570 0.000007818 -0.000002161 0.000003118 -0.000004426 0.000003660 0.000001386 -0.000003279 0.000000488 0.000001202 -0.000003431 0.000005148 0.000000966 -0.000001067 -0.000002343 -0.000001066 -0.000004613 -0.000004980 -0.000000197 -0.000000364 -0.000001105 0.000001051 0.000000584 0.000002730 0.000001767 -0.000002160 -0.000001734 -0.000001213 0.000000629 0.000002431 -0.000002781 -0.000000064 -0.000002646 -0.000003793 0.000004922 0.000000878 0.000002276 0.000005118 -0.000000789 0.000000790 0.000000490 0.000000046 -0.000001654 0.000000602 0.000000359 -0.000001489 -0.000001283 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS7 PAULAPLA Optimization triflumizole_E CONF242 gas EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triflumizole_E CONF242 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF242/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7561 1.3646 1.3499 1.3489 1.4151 1.4297 1.4016 1.396 1.3882 1.2699 1.399 1.3022 1.3871 1.5163 1.0998 1.095 1.5201 1.1 1.1008 1.4073 1.4005 1.5311 1.0956 1.095 1.3941 1.5063 1.3893 1.083 1.3888 1.0809 1.3616 1.0748 1.0949 1.0927 1.0918 1.0775 1.3918 1.0826 1.0786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.1131 127.8455 125.9639 106.1858 122.3596 105.8296 118.1341 116.1244 125.7242 108.1023 111.4099 111.1034 109.3965 108.8039 107.9851 108.4352 109.579 109.3946 111.0195 110.5395 107.8578 121.5036 119.8608 118.4886 112.9744 107.7813 108.5697 110.3094 110.1834 106.7999 120.6394 119.5978 119.7415 121.0365 118.6273 120.3361 119.5883 120.134 120.2772 105.4562 121.8235 132.6048 110.9452 111.0549 110.6876 107.8444 108.0033 108.1817 111.7091 121.0552 127.2206 106.4944 106.5608 111.3312 107.0726 112.3535 112.6331 119.5179 120.4226 120.0595 119.502 119.7696 120.7282 110.8169 121.3241 127.8579 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 175.9273 -63.8429 56.6094 -176.4673 62.2105 -55.8413 169.2941 -12.1327 -11.6148 166.9584 179.3555 -4.0929 0.1214 176.6731 -179.0491 -0.3636 0.2036 178.8891 -179.6505 1.9275 -98.6146 85.8606 -0.433 -179.0188 0.516 -179.1252 71.9954 -49.4879 -167.2429 -109.5545 128.9622 11.2072 62.5734 -175.2949 -59.9578 -176.9956 -54.8638 60.4732 -57.3399 64.7918 -179.8712 -175.891 5.7921 -0.3065 -178.6235 175.9683 -3.9199 0.3093 -179.579 59.6203 179.5501 -60.2665 -61.0825 58.8473 179.0307 -178.754 -58.8242 61.3592 0.2574 -179.475 178.5719 -1.1605 58.974 178.3248 -60.6526 -119.3582 -0.0075 121.0151 -0.2614 179.7673 179.625 -0.3463 179.9631 -0.2054 -0.3049 179.5266 -0.3898 179.222 -176.4082 3.2036 -179.9622 0.2067 0.0092 -179.8219 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00109 0.00232 0.00238 0.00345 0.00393 0.00470 0.00544 0.00584 0.00752 0.01174 0.01538 0.01676 0.01789 0.01991 0.02070 0.02260 0.02569 0.02599 0.02688 0.02723 0.02887 0.03031 0.03526 0.03848 0.04437 0.04548 0.04611 0.04882 0.05166 0.05810 0.05967 0.06262 0.07194 0.07456 0.09818 0.10196 0.10517 0.10609 0.10859 0.11298 0.11433 0.11859 0.11906 0.12213 0.12284 0.12900 0.13076 0.13590 0.14225 0.15900 0.16117 0.16748 0.18125 0.18333 0.19035 0.19340 0.20100 0.20313 0.21312 0.21969 0.22567 0.23104 0.23331 0.23682 0.23821 0.24176 0.24787 0.25467 0.27173 0.28233 0.28827 0.30367 0.31022 0.31138 0.31250 0.31963 0.32094 0.32583 0.32892 0.33015 0.33399 0.33522 0.33697 0.34323 0.35186 0.35437 0.35879 0.36077 0.36499 0.36621 0.37162 0.37507 0.38160 0.38797 0.39048 0.39644 0.40633 0.42455 0.44363 0.45479 0.46391 0.46432 0.47017 0.48268 0.50564 0.51117 0.58658 0.76079 Angle between quadratic step and forces= 76.82 degrees. 1 2 0.00060892 0.00000026 0.00000012 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.31849 2.57875 2.55086 2.54899 2.67408 2.70168 2.64868 2.63813 2.62323 2.39970 2.64376 2.46082 2.62118 2.86546 2.07825 2.06917 2.87260 2.07867 2.08023 2.65936 2.64648 2.89339 2.07043 2.06918 2.63449 2.84653 2.62532 2.04653 2.62449 2.04261 2.57299 2.03103 2.06903 2.06491 2.06322 2.03620 2.63007 2.04572 2.03818 1.97420 2.23132 2.19848 1.85329 2.13558 1.84707 2.06183 2.02675 2.19430 1.88674 1.94447 1.93912 1.90933 1.89899 1.88469 1.89255 1.91251 1.90930 1.93766 1.92928 1.88247 2.12064 2.09197 2.06802 1.97178 1.88114 1.89490 1.92526 1.92306 1.86401 2.10555 2.08738 2.08988 2.11249 2.07044 2.10026 2.08721 2.09673 2.09923 1.84056 2.12622 2.31439 1.93636 1.93827 1.93186 1.88224 1.88501 1.88813 1.94969 2.11281 2.22042 1.85868 1.85984 1.94310 1.86877 1.96094 1.96582 2.08598 2.10177 2.09543 2.08570 2.09037 2.10710 1.93412 2.11750 2.23154 3.07051 -1.11427 0.98802 -3.07994 1.08578 -0.97461 2.95474 -0.21176 -0.20272 2.91397 3.13034 -0.07143 0.00212 3.08353 -3.12500 -0.00635 0.00355 3.12220 -3.13549 0.03364 -1.72115 1.49855 -0.00756 -3.12447 0.00901 -3.12632 1.25656 -0.86373 -2.91894 -1.91209 2.25081 0.19560 1.09211 -3.05947 -1.04646 -3.08916 -0.95755 1.05546 -1.00077 1.13083 -3.13934 -3.06988 0.10109 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0.2792508 0.1633882 0.1174280 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.60D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.47D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 622 622 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19068941706 -1580.19068942 1 1.574901414825e+03 -7.966063536662e+03 2.685890222932e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11773 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.15% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.92D+02 6.07D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 5.99D+01 1.48D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 6.87D-01 7.61D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 3.82D-03 5.82D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 1.00D-05 2.77D-04. 104 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.57D-08 9.23D-06. 47 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.39D-11 3.95D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 3.32D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 8.22D-15 Solved reduced A of dimension 724 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.755 -29.637 210.082 -1.311 -1.790 159.179 400.098 -36.430 304.044 -7.696 -4.769 256.675 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT87240.300S Fri Dec 10 14:29:43 2021 -1.22784405e-02 2.10670958e+00 8.30544187e-01 2.95754877e+02 -2.96366837e+01 2.10081766e+02 -1.31069169e+00 -1.79038460e+00 1.59178849e+02 -2.0279 -0.1967 -0.0020 -0.0019 -0.0014 2.6996 8.5974 19.9894 34.3022 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5355 19.9739 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AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF242/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triflumizole_E CONF242 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2125.1210238028 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0398143141 0.000000 6.078410 0.000000 5.185799 2.174922 0.000000 6.110068 2.175071 2.170407 0.000000 7.202206 4.638642 6.438924 5.833759 0.000000 8.116699 3.903197 5.769195 4.299921 2.994602 0.000000 5.949935 2.962595 4.224113 2.915524 3.328132 2.292523 0.000000 10.043177 5.504827 7.210706 5.379137 5.030720 2.227110 4.095564 0.000000 6.758890 3.069445 4.832322 3.683567 2.373833 1.401622 1.269868 3.570362 0.000000 6.655261 3.232163 5.112005 4.568425 1.415061 2.476991 2.482024 4.670114 1.516338 0.000000 7.461080 5.380201 7.112882 6.873594 1.429669 4.334640 4.585960 6.318653 3.684687 2.373743 0.000000 4.553131 2.964402 3.671480 2.992487 3.736612 3.609117 1.399016 5.493742 2.339137 2.904734 4.722644 0.000000 8.286425 6.819940 8.510448 8.151246 2.393578 5.222955 5.606283 6.996509 4.753581 3.687894 1.520115 5.771961 0.000000 4.020764 2.372051 2.374394 2.377447 4.742825 4.526092 2.448523 6.314280 3.300723 3.665573 5.542310 1.407274 6.752422 0.000000 4.020246 4.266974 4.786068 4.308604 3.851853 4.432485 2.422712 6.338984 3.184904 3.489240 4.677431 1.400456 5.447392 2.412841 0.000000 2.722987 3.442244 2.711565 3.456931 5.628576 5.853308 3.719070 7.688289 4.560521 4.690442 6.205319 2.433858 7.347468 1.394112 2.785939 0.000000 9.235248 4.862973 6.895440 5.562307 3.062781 1.396040 3.613504 2.262778 2.512868 2.948650 4.192729 4.841269 4.903985 5.755439 5.539125 7.046325 0.000000 7.711554 7.253288 8.709801 8.286388 2.944405 5.618052 5.582964 7.400739 5.013367 4.227555 2.544011 5.577859 1.531117 6.675783 4.908800 7.128472 5.563423 0.000000 8.759212 4.455090 6.072610 4.234797 4.343906 1.388155 2.824777 1.302210 2.485318 3.796937 5.710042 4.219073 6.523946 5.040176 5.116338 6.406469 2.226277 6.806001 0.000000 5.226830 1.364616 1.349860 1.348867 5.290783 4.469367 2.887453 5.990181 3.520992 3.979063 6.124688 2.518612 7.475447 1.506320 3.795015 2.509202 5.652155 7.650451 4.806582 0.000000 2.729068 4.943221 4.964957 4.986838 4.897464 5.777542 3.699331 7.704717 4.474169 4.551191 5.443517 2.428490 6.165634 2.788379 1.389261 2.416849 6.866773 5.504197 6.462971 4.294433 0.000000 1.756070 4.602204 4.100108 4.634158 5.687344 6.370690 4.194117 8.288004 5.026397 5.055573 6.156179 2.797062 7.080241 2.405076 2.402574 1.388820 7.518460 6.605061 7.006075 3.784172 1.391771 0.000000 10.306971 5.711254 7.657201 6.080167 4.390359 2.194521 4.452620 1.387070 3.565164 4.259513 5.519249 5.797941 6.106800 6.681096 6.550812 8.028827 1.361566 6.713354 2.145955 6.430256 7.916625 8.562542 0.000000 7.403570 3.150011 5.224290 4.787327 2.085195 2.684657 3.219331 4.657406 2.148580 1.099762 2.691451 3.743919 4.086381 4.247022 4.504062 5.302261 2.832758 4.932656 3.966345 4.204486 5.508048 5.846026 4.097543 0.000000 5.683323 2.913949 4.507524 4.369235 2.077757 3.374132 2.618531 5.584284 2.137417 1.094955 2.629331 2.478516 4.007306 3.000317 2.993175 3.820614 4.018382 4.386043 4.582844 3.510720 3.813316 4.160183 5.299721 1.775398 0.000000 8.163798 5.412075 7.274765 7.113436 2.075550 4.525056 5.094070 6.382979 4.051929 2.655260 1.099985 5.341087 2.172610 6.010470 5.514966 6.735742 4.162844 3.499135 5.902946 6.355764 6.294771 6.859067 5.452507 2.501311 3.010373 0.000000 6.598781 5.190596 6.686894 6.739476 2.073875 4.900191 4.655568 7.021490 3.975077 2.603882 1.100808 4.465147 2.167194 5.119375 4.309947 5.568640 5.001564 2.784103 6.259039 5.826307 4.832654 5.434938 6.356618 3.023790 2.376611 1.778872 0.000000 8.740072 7.482466 9.135579 8.970804 3.327138 6.194660 6.556546 7.967150 5.696164 4.487619 2.127995 6.621160 1.095623 7.487549 6.275591 7.974425 5.806485 2.170072 7.523727 8.194567 6.845704 7.677031 7.007354 4.744381 4.684552 2.443119 2.501341 0.000000 9.167879 7.183082 9.016456 8.443652 2.625645 5.032258 5.833605 6.541853 4.862753 3.971229 2.137714 6.239360 1.094963 7.298374 6.026189 8.040371 4.463394 2.167982 6.261408 7.906525 6.901811 7.857868 5.534329 4.251354 4.541446 2.490780 3.060238 1.758640 0.000000 4.878999 4.981607 5.753105 5.025169 3.530529 4.252323 2.630067 6.074339 3.184752 3.538072 4.428631 2.141825 4.943202 3.390569 1.082978 3.868879 5.236381 4.234990 4.948707 4.657793 2.150043 3.388091 6.214584 4.625574 3.308405 5.365706 4.237434 5.848083 5.431092 0.000000 2.861117 3.683107 2.347170 3.686985 6.509430 6.642594 4.594997 8.406422 5.395958 5.475105 7.006784 3.412778 8.218790 2.150558 3.866828 1.080903 7.822751 8.081929 7.142922 2.709914 3.395854 2.147303 8.776193 5.942411 4.576499 7.436796 6.321954 8.780686 8.931736 4.949774 0.000000 9.255606 5.121497 7.221411 6.153649 2.499339 2.164819 4.061513 3.319805 2.830260 2.693039 3.381099 5.102674 4.040348 6.018953 5.664884 7.215793 1.074777 4.901411 3.250105 6.022104 6.919201 7.600242 2.233885 2.476820 3.780231 3.236540 4.295023 4.866154 3.559086 5.334145 7.999347 0.000000 6.917699 7.173542 8.424763 8.232859 3.348570 6.110699 5.691392 8.049346 5.281363 4.413804 2.808250 5.413804 2.177526 6.384440 4.604252 6.633759 6.235403 1.094882 7.317076 7.472411 4.940409 5.983085 7.453963 5.173799 4.295786 3.802768 2.599838 2.527467 3.081306 4.071221 7.548954 5.607947 0.000000 8.560562 8.331355 9.789387 9.315407 3.929153 6.468222 6.552511 8.088970 5.985066 5.265585 3.491168 6.584599 2.177259 7.719280 5.837491 8.143250 6.300039 1.092706 7.596018 8.718278 6.382971 7.538971 7.353195 5.931529 5.474054 4.329672 3.786537 2.513925 2.511543 5.077405 9.107710 5.619593 1.768049 0.000000 7.452949 6.851997 8.289039 7.646198 2.640188 4.914486 4.830633 6.627255 4.357291 3.876669 2.808004 4.932579 2.171975 6.155661 4.253998 6.709815 4.993839 1.091807 5.997698 7.147801 5.017460 6.212807 6.075053 4.714778 4.131355 3.825808 3.137594 3.078057 2.521593 3.440829 7.721297 4.506188 1.769106 1.769342 0.000000 8.323037 4.308613 5.597783 3.580468 4.930948 2.152026 2.612854 2.134072 2.775212 4.243553 6.322469 3.908611 7.188330 4.619113 4.861185 5.955794 3.250821 7.318704 1.077511 4.367882 6.142299 6.597906 3.201024 4.532130 4.831817 6.605392 6.730009 8.204067 7.037457 4.808128 6.654701 4.226240 7.719740 8.140039 6.453566 0.000000 2.866749 5.994445 6.017169 6.043989 5.366055 6.529238 4.570846 8.437894 5.271527 5.268693 5.782210 3.409477 6.269503 3.870916 2.150599 3.395463 7.540180 5.384272 7.237201 5.376926 1.082551 2.149027 8.599112 6.271756 4.571546 6.723516 5.143588 6.893589 7.049590 2.484423 4.286728 7.526636 4.720124 6.137453 4.947425 6.952604 0.000000 11.343943 6.665733 8.650048 7.099427 5.122062 3.250485 5.522387 2.154707 4.591859 5.133048 6.110189 6.856141 6.555157 7.738273 7.570574 9.081745 2.195368 7.255994 3.167110 7.452386 8.935017 9.605982 1.078559 4.868162 6.202511 5.936762 7.033497 7.385867 5.842352 7.183636 9.820382 2.752089 8.081413 7.793480 6.685335 4.185878 9.584476 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2792508 0.1633882 0.1174280 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.60D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.47D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19068941717 -1580.19068942 1 1.574901414901e+03 -7.966063538393e+03 2.685890224586e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT683.700S Fri Dec 10 14:30:13 2021 GINC-BELVIS7 PAULAPLA 10-Dec-2021 0 Wavefunction triflumizole_E CONF242 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.1906894 RMSD=4.560e-09 Dipole=0.1433054,1.9765421,1.0958684 Quadrupole=-1.4549311,-1.6011871,3.0561183,8.4527025,8.8487514,-2.0259213 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.8228670667 1.9730855057 -0.1333684626 0 -0.5219268106 -2.0195393882 1.4502766538 0 -2.6198515104 -2.5309598867 1.190569805 0 -1.2006535017 -2.9403214368 -0.3997023577 0 2.3171968214 1.5759574341 0.7231041854 0 2.6784516176 -1.0942247387 -0.5835176711 0 0.468597028 -0.6175936231 -0.9643415912 0 4.026221909 -2.5423071092 -1.60654767 0 1.492558398 -0.432609132 -0.2364341642 0 1.547385665 0.4245864232 1.0131615283 0 2.3618862649 2.5085728928 1.8057795414 0 -0.7575674481 0.0035332214 -0.7036331543 0 3.1366308779 3.7351863263 1.3519721504 0 -1.7931262653 -0.6681342505 -0.027688343 0 -1.007665355 1.2888400868 -1.2003364011 0 -3.0366847783 -0.0628852202 0.1477640971 0 3.9580212184 -0.8871846243 -0.065092646 0 2.4673373571 4.4669529021 0.1854038432 0 2.7996241263 -2.1142509133 -1.5172402406 0 -1.5419208372 -2.0389430184 0.5439588832 0 -2.2455756274 1.8952408474 -1.0274166279 0 -3.2552712324 1.213224928 -0.3548121392 0 4.7595230979 -1.7791032936 -0.7100254535 0 1.9888326123 -0.1567306578 1.8357624438 0 0.5260867357 0.6952989456 1.3005458317 0 2.8415942049 2.0390246106 2.6771983063 0 1.3356995475 2.7844323096 2.0932166427 0 3.2374615291 4.404800125 2.2132741603 0 4.1487132009 3.4246288878 1.0723536701 0 -0.2145082569 1.8050265335 -1.7269233576 0 -3.8236331452 -0.5828925949 0.6756429736 0 4.161617008 -0.1090153569 0.647751154 0 1.4617956417 4.8026519527 0.459189068 0 3.0450920948 5.3461975861 -0.1097806769 0 2.3792392367 3.8101492603 -0.682288318 0 1.9407200247 -2.480465705 -2.0550142774 0 -2.4268856807 2.8907115086 -1.4122295353 0 5.8223791512 -1.9196304589 -0.5922221985 Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF242/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triflumizole_E CONF242 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2125.1210238028 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0398143141 0.000000 6.078410 0.000000 5.185799 2.174922 0.000000 6.110068 2.175071 2.170407 0.000000 7.202206 4.638642 6.438924 5.833759 0.000000 8.116699 3.903197 5.769195 4.299921 2.994602 0.000000 5.949935 2.962595 4.224113 2.915524 3.328132 2.292523 0.000000 10.043177 5.504827 7.210706 5.379137 5.030720 2.227110 4.095564 0.000000 6.758890 3.069445 4.832322 3.683567 2.373833 1.401622 1.269868 3.570362 0.000000 6.655261 3.232163 5.112005 4.568425 1.415061 2.476991 2.482024 4.670114 1.516338 0.000000 7.461080 5.380201 7.112882 6.873594 1.429669 4.334640 4.585960 6.318653 3.684687 2.373743 0.000000 4.553131 2.964402 3.671480 2.992487 3.736612 3.609117 1.399016 5.493742 2.339137 2.904734 4.722644 0.000000 8.286425 6.819940 8.510448 8.151246 2.393578 5.222955 5.606283 6.996509 4.753581 3.687894 1.520115 5.771961 0.000000 4.020764 2.372051 2.374394 2.377447 4.742825 4.526092 2.448523 6.314280 3.300723 3.665573 5.542310 1.407274 6.752422 0.000000 4.020246 4.266974 4.786068 4.308604 3.851853 4.432485 2.422712 6.338984 3.184904 3.489240 4.677431 1.400456 5.447392 2.412841 0.000000 2.722987 3.442244 2.711565 3.456931 5.628576 5.853308 3.719070 7.688289 4.560521 4.690442 6.205319 2.433858 7.347468 1.394112 2.785939 0.000000 9.235248 4.862973 6.895440 5.562307 3.062781 1.396040 3.613504 2.262778 2.512868 2.948650 4.192729 4.841269 4.903985 5.755439 5.539125 7.046325 0.000000 7.711554 7.253288 8.709801 8.286388 2.944405 5.618052 5.582964 7.400739 5.013367 4.227555 2.544011 5.577859 1.531117 6.675783 4.908800 7.128472 5.563423 0.000000 8.759212 4.455090 6.072610 4.234797 4.343906 1.388155 2.824777 1.302210 2.485318 3.796937 5.710042 4.219073 6.523946 5.040176 5.116338 6.406469 2.226277 6.806001 0.000000 5.226830 1.364616 1.349860 1.348867 5.290783 4.469367 2.887453 5.990181 3.520992 3.979063 6.124688 2.518612 7.475447 1.506320 3.795015 2.509202 5.652155 7.650451 4.806582 0.000000 2.729068 4.943221 4.964957 4.986838 4.897464 5.777542 3.699331 7.704717 4.474169 4.551191 5.443517 2.428490 6.165634 2.788379 1.389261 2.416849 6.866773 5.504197 6.462971 4.294433 0.000000 1.756070 4.602204 4.100108 4.634158 5.687344 6.370690 4.194117 8.288004 5.026397 5.055573 6.156179 2.797062 7.080241 2.405076 2.402574 1.388820 7.518460 6.605061 7.006075 3.784172 1.391771 0.000000 10.306971 5.711254 7.657201 6.080167 4.390359 2.194521 4.452620 1.387070 3.565164 4.259513 5.519249 5.797941 6.106800 6.681096 6.550812 8.028827 1.361566 6.713354 2.145955 6.430256 7.916625 8.562542 0.000000 7.403570 3.150011 5.224290 4.787327 2.085195 2.684657 3.219331 4.657406 2.148580 1.099762 2.691451 3.743919 4.086381 4.247022 4.504062 5.302261 2.832758 4.932656 3.966345 4.204486 5.508048 5.846026 4.097543 0.000000 5.683323 2.913949 4.507524 4.369235 2.077757 3.374132 2.618531 5.584284 2.137417 1.094955 2.629331 2.478516 4.007306 3.000317 2.993175 3.820614 4.018382 4.386043 4.582844 3.510720 3.813316 4.160183 5.299721 1.775398 0.000000 8.163798 5.412075 7.274765 7.113436 2.075550 4.525056 5.094070 6.382979 4.051929 2.655260 1.099985 5.341087 2.172610 6.010470 5.514966 6.735742 4.162844 3.499135 5.902946 6.355764 6.294771 6.859067 5.452507 2.501311 3.010373 0.000000 6.598781 5.190596 6.686894 6.739476 2.073875 4.900191 4.655568 7.021490 3.975077 2.603882 1.100808 4.465147 2.167194 5.119375 4.309947 5.568640 5.001564 2.784103 6.259039 5.826307 4.832654 5.434938 6.356618 3.023790 2.376611 1.778872 0.000000 8.740072 7.482466 9.135579 8.970804 3.327138 6.194660 6.556546 7.967150 5.696164 4.487619 2.127995 6.621160 1.095623 7.487549 6.275591 7.974425 5.806485 2.170072 7.523727 8.194567 6.845704 7.677031 7.007354 4.744381 4.684552 2.443119 2.501341 0.000000 9.167879 7.183082 9.016456 8.443652 2.625645 5.032258 5.833605 6.541853 4.862753 3.971229 2.137714 6.239360 1.094963 7.298374 6.026189 8.040371 4.463394 2.167982 6.261408 7.906525 6.901811 7.857868 5.534329 4.251354 4.541446 2.490780 3.060238 1.758640 0.000000 4.878999 4.981607 5.753105 5.025169 3.530529 4.252323 2.630067 6.074339 3.184752 3.538072 4.428631 2.141825 4.943202 3.390569 1.082978 3.868879 5.236381 4.234990 4.948707 4.657793 2.150043 3.388091 6.214584 4.625574 3.308405 5.365706 4.237434 5.848083 5.431092 0.000000 2.861117 3.683107 2.347170 3.686985 6.509430 6.642594 4.594997 8.406422 5.395958 5.475105 7.006784 3.412778 8.218790 2.150558 3.866828 1.080903 7.822751 8.081929 7.142922 2.709914 3.395854 2.147303 8.776193 5.942411 4.576499 7.436796 6.321954 8.780686 8.931736 4.949774 0.000000 9.255606 5.121497 7.221411 6.153649 2.499339 2.164819 4.061513 3.319805 2.830260 2.693039 3.381099 5.102674 4.040348 6.018953 5.664884 7.215793 1.074777 4.901411 3.250105 6.022104 6.919201 7.600242 2.233885 2.476820 3.780231 3.236540 4.295023 4.866154 3.559086 5.334145 7.999347 0.000000 6.917699 7.173542 8.424763 8.232859 3.348570 6.110699 5.691392 8.049346 5.281363 4.413804 2.808250 5.413804 2.177526 6.384440 4.604252 6.633759 6.235403 1.094882 7.317076 7.472411 4.940409 5.983085 7.453963 5.173799 4.295786 3.802768 2.599838 2.527467 3.081306 4.071221 7.548954 5.607947 0.000000 8.560562 8.331355 9.789387 9.315407 3.929153 6.468222 6.552511 8.088970 5.985066 5.265585 3.491168 6.584599 2.177259 7.719280 5.837491 8.143250 6.300039 1.092706 7.596018 8.718278 6.382971 7.538971 7.353195 5.931529 5.474054 4.329672 3.786537 2.513925 2.511543 5.077405 9.107710 5.619593 1.768049 0.000000 7.452949 6.851997 8.289039 7.646198 2.640188 4.914486 4.830633 6.627255 4.357291 3.876669 2.808004 4.932579 2.171975 6.155661 4.253998 6.709815 4.993839 1.091807 5.997698 7.147801 5.017460 6.212807 6.075053 4.714778 4.131355 3.825808 3.137594 3.078057 2.521593 3.440829 7.721297 4.506188 1.769106 1.769342 0.000000 8.323037 4.308613 5.597783 3.580468 4.930948 2.152026 2.612854 2.134072 2.775212 4.243553 6.322469 3.908611 7.188330 4.619113 4.861185 5.955794 3.250821 7.318704 1.077511 4.367882 6.142299 6.597906 3.201024 4.532130 4.831817 6.605392 6.730009 8.204067 7.037457 4.808128 6.654701 4.226240 7.719740 8.140039 6.453566 0.000000 2.866749 5.994445 6.017169 6.043989 5.366055 6.529238 4.570846 8.437894 5.271527 5.268693 5.782210 3.409477 6.269503 3.870916 2.150599 3.395463 7.540180 5.384272 7.237201 5.376926 1.082551 2.149027 8.599112 6.271756 4.571546 6.723516 5.143588 6.893589 7.049590 2.484423 4.286728 7.526636 4.720124 6.137453 4.947425 6.952604 0.000000 11.343943 6.665733 8.650048 7.099427 5.122062 3.250485 5.522387 2.154707 4.591859 5.133048 6.110189 6.856141 6.555157 7.738273 7.570574 9.081745 2.195368 7.255994 3.167110 7.452386 8.935017 9.605982 1.078559 4.868162 6.202511 5.936762 7.033497 7.385867 5.842352 7.183636 9.820382 2.752089 8.081413 7.793480 6.685335 4.185878 9.584476 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2792508 0.1633882 0.1174280 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.60D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.47D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19068941717 -1580.19068942 1 1.574901414901e+03 -7.966063538393e+03 2.685890224586e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0217 308.29 0.0255 0.000 88 90 0.51783 88 91 0.12485 89 90 -0.43570 -1580.04289499 2 Singlet-A 4.2064 294.75 0.0281 0.000 88 90 0.42924 88 91 0.10623 89 90 0.53917 3 Singlet-A 4.6217 268.26 0.0374 0.000 84 92 -0.17224 88 90 -0.12543 88 91 0.48754 89 91 -0.42576 4 Singlet-A 4.7615 260.39 0.0096 0.000 88 91 0.42171 89 91 0.53912 5 Singlet-A 4.9256 251.71 0.0021 0.000 86 90 -0.17721 87 90 0.62880 87 91 0.23069 6 Singlet-A 5.0441 245.80 0.0532 0.000 89 92 0.68868 7 Singlet-A 5.1364 241.38 0.3049 0.000 84 90 -0.19168 85 90 0.16409 86 90 0.48723 87 90 0.13618 88 92 0.39440 8 Singlet-A 5.2281 237.15 0.1276 0.000 84 91 0.10362 85 90 -0.45962 86 90 -0.18604 88 92 0.46200 9 Singlet-A 5.4510 227.45 0.0644 0.000 84 90 0.35897 85 90 -0.32611 86 90 0.38933 86 91 -0.22380 87 90 0.10390 88 92 -0.15740 10 Singlet-A 5.5978 221.49 0.0888 0.000 84 90 0.52938 84 91 0.23000 85 90 0.26453 85 91 0.12808 86 91 0.17939 87 91 0.10771 88 92 0.15487 PT37808.800S Fri Dec 10 14:56:31 2021 GINC-BELVIS7 PAULAPLA 10-Dec-2021 0 Electronic spectrum triflumizole_E CONF242 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.1906894 RMSD=5.349e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.8228670667 1.9730855057 -0.1333684626 0 -0.5219268106 -2.0195393882 1.4502766538 0 -2.6198515104 -2.5309598867 1.190569805 0 -1.2006535017 -2.9403214368 -0.3997023577 0 2.3171968214 1.5759574341 0.7231041854 0 2.6784516176 -1.0942247387 -0.5835176711 0 0.468597028 -0.6175936231 -0.9643415912 0 4.026221909 -2.5423071092 -1.60654767 0 1.492558398 -0.432609132 -0.2364341642 0 1.547385665 0.4245864232 1.0131615283 0 2.3618862649 2.5085728928 1.8057795414 0 -0.7575674481 0.0035332214 -0.7036331543 0 3.1366308779 3.7351863263 1.3519721504 0 -1.7931262653 -0.6681342505 -0.027688343 0 -1.007665355 1.2888400868 -1.2003364011 0 -3.0366847783 -0.0628852202 0.1477640971 0 3.9580212184 -0.8871846243 -0.065092646 0 2.4673373571 4.4669529021 0.1854038432 0 2.7996241263 -2.1142509133 -1.5172402406 0 -1.5419208372 -2.0389430184 0.5439588832 0 -2.2455756274 1.8952408474 -1.0274166279 0 -3.2552712324 1.213224928 -0.3548121392 0 4.7595230979 -1.7791032936 -0.7100254535 0 1.9888326123 -0.1567306578 1.8357624438 0 0.5260867357 0.6952989456 1.3005458317 0 2.8415942049 2.0390246106 2.6771983063 0 1.3356995475 2.7844323096 2.0932166427 0 3.2374615291 4.404800125 2.2132741603 0 4.1487132009 3.4246288878 1.0723536701 0 -0.2145082569 1.8050265335 -1.7269233576 0 -3.8236331452 -0.5828925949 0.6756429736 0 4.161617008 -0.1090153569 0.647751154 0 1.4617956417 4.8026519527 0.459189068 0 3.0450920948 5.3461975861 -0.1097806769 0 2.3792392367 3.8101492603 -0.682288318 0 1.9407200247 -2.480465705 -2.0550142774 0 -2.4268856807 2.8907115086 -1.4122295353 0 5.8223791512 -1.9196304589 -0.5922221985 Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF242/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triflumizole_E CONF242 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1178 A 1040 A 1040 1516 1178 89 89 2125.1210238028 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0398143141 0.000000 6.078410 0.000000 5.185799 2.174922 0.000000 6.110068 2.175071 2.170407 0.000000 7.202206 4.638642 6.438924 5.833759 0.000000 8.116699 3.903197 5.769195 4.299921 2.994602 0.000000 5.949935 2.962595 4.224113 2.915524 3.328132 2.292523 0.000000 10.043177 5.504827 7.210706 5.379137 5.030720 2.227110 4.095564 0.000000 6.758890 3.069445 4.832322 3.683567 2.373833 1.401622 1.269868 3.570362 0.000000 6.655261 3.232163 5.112005 4.568425 1.415061 2.476991 2.482024 4.670114 1.516338 0.000000 7.461080 5.380201 7.112882 6.873594 1.429669 4.334640 4.585960 6.318653 3.684687 2.373743 0.000000 4.553131 2.964402 3.671480 2.992487 3.736612 3.609117 1.399016 5.493742 2.339137 2.904734 4.722644 0.000000 8.286425 6.819940 8.510448 8.151246 2.393578 5.222955 5.606283 6.996509 4.753581 3.687894 1.520115 5.771961 0.000000 4.020764 2.372051 2.374394 2.377447 4.742825 4.526092 2.448523 6.314280 3.300723 3.665573 5.542310 1.407274 6.752422 0.000000 4.020246 4.266974 4.786068 4.308604 3.851853 4.432485 2.422712 6.338984 3.184904 3.489240 4.677431 1.400456 5.447392 2.412841 0.000000 2.722987 3.442244 2.711565 3.456931 5.628576 5.853308 3.719070 7.688289 4.560521 4.690442 6.205319 2.433858 7.347468 1.394112 2.785939 0.000000 9.235248 4.862973 6.895440 5.562307 3.062781 1.396040 3.613504 2.262778 2.512868 2.948650 4.192729 4.841269 4.903985 5.755439 5.539125 7.046325 0.000000 7.711554 7.253288 8.709801 8.286388 2.944405 5.618052 5.582964 7.400739 5.013367 4.227555 2.544011 5.577859 1.531117 6.675783 4.908800 7.128472 5.563423 0.000000 8.759212 4.455090 6.072610 4.234797 4.343906 1.388155 2.824777 1.302210 2.485318 3.796937 5.710042 4.219073 6.523946 5.040176 5.116338 6.406469 2.226277 6.806001 0.000000 5.226830 1.364616 1.349860 1.348867 5.290783 4.469367 2.887453 5.990181 3.520992 3.979063 6.124688 2.518612 7.475447 1.506320 3.795015 2.509202 5.652155 7.650451 4.806582 0.000000 2.729068 4.943221 4.964957 4.986838 4.897464 5.777542 3.699331 7.704717 4.474169 4.551191 5.443517 2.428490 6.165634 2.788379 1.389261 2.416849 6.866773 5.504197 6.462971 4.294433 0.000000 1.756070 4.602204 4.100108 4.634158 5.687344 6.370690 4.194117 8.288004 5.026397 5.055573 6.156179 2.797062 7.080241 2.405076 2.402574 1.388820 7.518460 6.605061 7.006075 3.784172 1.391771 0.000000 10.306971 5.711254 7.657201 6.080167 4.390359 2.194521 4.452620 1.387070 3.565164 4.259513 5.519249 5.797941 6.106800 6.681096 6.550812 8.028827 1.361566 6.713354 2.145955 6.430256 7.916625 8.562542 0.000000 7.403570 3.150011 5.224290 4.787327 2.085195 2.684657 3.219331 4.657406 2.148580 1.099762 2.691451 3.743919 4.086381 4.247022 4.504062 5.302261 2.832758 4.932656 3.966345 4.204486 5.508048 5.846026 4.097543 0.000000 5.683323 2.913949 4.507524 4.369235 2.077757 3.374132 2.618531 5.584284 2.137417 1.094955 2.629331 2.478516 4.007306 3.000317 2.993175 3.820614 4.018382 4.386043 4.582844 3.510720 3.813316 4.160183 5.299721 1.775398 0.000000 8.163798 5.412075 7.274765 7.113436 2.075550 4.525056 5.094070 6.382979 4.051929 2.655260 1.099985 5.341087 2.172610 6.010470 5.514966 6.735742 4.162844 3.499135 5.902946 6.355764 6.294771 6.859067 5.452507 2.501311 3.010373 0.000000 6.598781 5.190596 6.686894 6.739476 2.073875 4.900191 4.655568 7.021490 3.975077 2.603882 1.100808 4.465147 2.167194 5.119375 4.309947 5.568640 5.001564 2.784103 6.259039 5.826307 4.832654 5.434938 6.356618 3.023790 2.376611 1.778872 0.000000 8.740072 7.482466 9.135579 8.970804 3.327138 6.194660 6.556546 7.967150 5.696164 4.487619 2.127995 6.621160 1.095623 7.487549 6.275591 7.974425 5.806485 2.170072 7.523727 8.194567 6.845704 7.677031 7.007354 4.744381 4.684552 2.443119 2.501341 0.000000 9.167879 7.183082 9.016456 8.443652 2.625645 5.032258 5.833605 6.541853 4.862753 3.971229 2.137714 6.239360 1.094963 7.298374 6.026189 8.040371 4.463394 2.167982 6.261408 7.906525 6.901811 7.857868 5.534329 4.251354 4.541446 2.490780 3.060238 1.758640 0.000000 4.878999 4.981607 5.753105 5.025169 3.530529 4.252323 2.630067 6.074339 3.184752 3.538072 4.428631 2.141825 4.943202 3.390569 1.082978 3.868879 5.236381 4.234990 4.948707 4.657793 2.150043 3.388091 6.214584 4.625574 3.308405 5.365706 4.237434 5.848083 5.431092 0.000000 2.861117 3.683107 2.347170 3.686985 6.509430 6.642594 4.594997 8.406422 5.395958 5.475105 7.006784 3.412778 8.218790 2.150558 3.866828 1.080903 7.822751 8.081929 7.142922 2.709914 3.395854 2.147303 8.776193 5.942411 4.576499 7.436796 6.321954 8.780686 8.931736 4.949774 0.000000 9.255606 5.121497 7.221411 6.153649 2.499339 2.164819 4.061513 3.319805 2.830260 2.693039 3.381099 5.102674 4.040348 6.018953 5.664884 7.215793 1.074777 4.901411 3.250105 6.022104 6.919201 7.600242 2.233885 2.476820 3.780231 3.236540 4.295023 4.866154 3.559086 5.334145 7.999347 0.000000 6.917699 7.173542 8.424763 8.232859 3.348570 6.110699 5.691392 8.049346 5.281363 4.413804 2.808250 5.413804 2.177526 6.384440 4.604252 6.633759 6.235403 1.094882 7.317076 7.472411 4.940409 5.983085 7.453963 5.173799 4.295786 3.802768 2.599838 2.527467 3.081306 4.071221 7.548954 5.607947 0.000000 8.560562 8.331355 9.789387 9.315407 3.929153 6.468222 6.552511 8.088970 5.985066 5.265585 3.491168 6.584599 2.177259 7.719280 5.837491 8.143250 6.300039 1.092706 7.596018 8.718278 6.382971 7.538971 7.353195 5.931529 5.474054 4.329672 3.786537 2.513925 2.511543 5.077405 9.107710 5.619593 1.768049 0.000000 7.452949 6.851997 8.289039 7.646198 2.640188 4.914486 4.830633 6.627255 4.357291 3.876669 2.808004 4.932579 2.171975 6.155661 4.253998 6.709815 4.993839 1.091807 5.997698 7.147801 5.017460 6.212807 6.075053 4.714778 4.131355 3.825808 3.137594 3.078057 2.521593 3.440829 7.721297 4.506188 1.769106 1.769342 0.000000 8.323037 4.308613 5.597783 3.580468 4.930948 2.152026 2.612854 2.134072 2.775212 4.243553 6.322469 3.908611 7.188330 4.619113 4.861185 5.955794 3.250821 7.318704 1.077511 4.367882 6.142299 6.597906 3.201024 4.532130 4.831817 6.605392 6.730009 8.204067 7.037457 4.808128 6.654701 4.226240 7.719740 8.140039 6.453566 0.000000 2.866749 5.994445 6.017169 6.043989 5.366055 6.529238 4.570846 8.437894 5.271527 5.268693 5.782210 3.409477 6.269503 3.870916 2.150599 3.395463 7.540180 5.384272 7.237201 5.376926 1.082551 2.149027 8.599112 6.271756 4.571546 6.723516 5.143588 6.893589 7.049590 2.484423 4.286728 7.526636 4.720124 6.137453 4.947425 6.952604 0.000000 11.343943 6.665733 8.650048 7.099427 5.122062 3.250485 5.522387 2.154707 4.591859 5.133048 6.110189 6.856141 6.555157 7.738273 7.570574 9.081745 2.195368 7.255994 3.167110 7.452386 8.935017 9.605982 1.078559 4.868162 6.202511 5.936762 7.033497 7.385867 5.842352 7.183636 9.820382 2.752089 8.081413 7.793480 6.685335 4.185878 9.584476 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2792508 0.1633882 0.1174280 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1040 RedAO= T EigKep= 1.07D-06 NBF= 1040 NBsUse= 1037 1.00D-06 EigRej= 8.46D-07 NBFU= 1037 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1156 1156 1156 1156 1156 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19480044694 -1580.23353456889 -0.038734121954 -1580.27226357644 -0.038729007547 -1580.27298899649 -0.000725420053 -1580.27305114915 -0.000062152652 -1580.27305809527 -0.000006946122 -1580.27305990379 -0.000001808520 -1580.27305997391 -0.000000070117 -1580.27306000105 -0.000000027140 -1580.27306000168 -0.000000000633 -1580.27306000174 -0.000000000060 -1580.27306000182 -0.000000000077 -1580.27306000179 0.000000000022 -1580.27306000 13 1.574513827894e+03 -7.966254883886e+03 2.686386786501e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243918545 LenY= 4242529683 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT39217.600S Fri Dec 10 15:23:47 2021 GINC-BELVIS7 PAULAPLA 10-Dec-2021 0 Single Point triflumizole_E CONF242 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.27306 RMSD=2.375e-09 Dipole=0.177515,1.8986284,1.0523382 Quadrupole=-1.6802763,-1.3581373,3.0384135,8.4978171,8.5700651,-1.9362988 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.8228670667 1.9730855057 -0.1333684626 0 -0.5219268106 -2.0195393882 1.4502766538 0 -2.6198515104 -2.5309598867 1.190569805 0 -1.2006535017 -2.9403214368 -0.3997023577 0 2.3171968214 1.5759574341 0.7231041854 0 2.6784516176 -1.0942247387 -0.5835176711 0 0.468597028 -0.6175936231 -0.9643415912 0 4.026221909 -2.5423071092 -1.60654767 0 1.492558398 -0.432609132 -0.2364341642 0 1.547385665 0.4245864232 1.0131615283 0 2.3618862649 2.5085728928 1.8057795414 0 -0.7575674481 0.0035332214 -0.7036331543 0 3.1366308779 3.7351863263 1.3519721504 0 -1.7931262653 -0.6681342505 -0.027688343 0 -1.007665355 1.2888400868 -1.2003364011 0 -3.0366847783 -0.0628852202 0.1477640971 0 3.9580212184 -0.8871846243 -0.065092646 0 2.4673373571 4.4669529021 0.1854038432 0 2.7996241263 -2.1142509133 -1.5172402406 0 -1.5419208372 -2.0389430184 0.5439588832 0 -2.2455756274 1.8952408474 -1.0274166279 0 -3.2552712324 1.213224928 -0.3548121392 0 4.7595230979 -1.7791032936 -0.7100254535 0 1.9888326123 -0.1567306578 1.8357624438 0 0.5260867357 0.6952989456 1.3005458317 0 2.8415942049 2.0390246106 2.6771983063 0 1.3356995475 2.7844323096 2.0932166427 0 3.2374615291 4.404800125 2.2132741603 0 4.1487132009 3.4246288878 1.0723536701 0 -0.2145082569 1.8050265335 -1.7269233576 0 -3.8236331452 -0.5828925949 0.6756429736 0 4.161617008 -0.1090153569 0.647751154 0 1.4617956417 4.8026519527 0.459189068 0 3.0450920948 5.3461975861 -0.1097806769 0 2.3792392367 3.8101492603 -0.682288318 0 1.9407200247 -2.480465705 -2.0550142774 0 -2.4268856807 2.8907115086 -1.4122295353 0 5.8223791512 -1.9196304589 -0.5922221985