Gaussian 16 GINC-DEPAZ09 PAULAPLA Optimization mefentrifluconazole CONF9 gas EM64L-G16RevC.01 26-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 102 102 692 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C18H15ClF3N3O2)] C1[X(C18H15ClF3N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 382.65970959999976 0 1 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615067/Gau-27435.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615067/" chk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/gas/CONF9/op #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 mefentrifluconazole CONF9 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 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -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 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.7283 1.3397 1.3343 1.3375 1.4042 0.9614 1.3612 1.3684 1.3364 1.4376 1.3394 1.3112 1.3094 1.3495 1.5335 1.5555 1.5326 1.4119 1.3925 1.0867 1.09 1.0921 1.0881 1.0904 1.3897 1.5144 1.3831 1.0786 1.3862 1.0803 1.377 1.0817 1.0791 1.0786 1.3865 1.3895 1.3851 1.0819 1.3855 1.0841 1.3856 1.0811 1.3857 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 108.8703 117.6946 121.8414 109.5149 127.8282 102.8108 102.5653 113.076 104.0649 108.9124 108.9089 112.6385 108.8245 125.6188 117.2388 116.7874 112.9628 107.8339 108.6806 109.5341 109.9859 107.6856 111.7821 113.0836 108.1801 108.4745 108.1821 106.9181 119.8602 124.8664 115.2651 123.3329 119.6002 117.0207 121.3094 120.5878 118.102 118.8623 120.6889 120.4347 120.8993 119.3581 119.7186 105.7911 105.3048 111.3224 108.4849 112.3301 113.1131 110.3372 123.1835 126.4776 114.7641 121.8544 123.3795 117.3762 122.1015 120.4911 119.8956 119.7961 120.3079 119.4466 121.5162 119.0305 119.6596 120.0826 120.2554 120.014 119.6105 120.3735 119.7248 119.7854 120.4896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 42 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 11 12 13 16 17 23 24 21 21 10 28 29 10 28 29 9 37 9 37 9 38 7 37 8 38 14 15 14 15 14 15 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 16 19 16 19 17 33 17 33 18 34 18 34 2 3 4 2 3 4 18 36 18 36 6 17 6 17 6 16 6 16 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 1 26 1 26 1 25 1 25 72.6268 -169.3472 -53.4051 57.6845 -124.1045 -142.9311 39.0919 171.232 0.8175 -75.5361 163.2798 46.815 93.0024 -28.1817 -144.6466 -0.9049 179.5333 -170.5878 9.8503 -0.4954 179.008 0.5535 -179.9025 -0.0247 -179.5196 36.4279 -150.66 -78.7332 94.1789 160.4424 -26.6455 -156.6354 -36.4197 81.7469 -35.776 84.4397 -157.3936 87.3609 -152.4234 -34.2568 74.0851 -163.1456 -44.9219 -52.1993 70.5701 -171.2062 -173.072 -50.3026 67.9211 169.8993 -11.1987 -3.0414 175.8607 -170.3606 7.0904 3.1877 -179.3612 0.211 -179.4385 -178.7928 1.5576 174.5739 -66.9927 56.2357 -6.479 111.9544 -124.8172 -0.3793 178.2612 -177.8915 0.749 -179.084 2.7114 0.574 -177.6306 179.1519 -2.6157 0.5078 178.7403 -177.982 1.7789 0.0293 179.7902 178.2904 -0.7621 0.3751 -178.6774 -0.5346 -179.9662 179.7057 0.2741 -0.2723 -179.7545 178.8038 -0.6784 -179.5087 0.6393 -0.0781 -179.9301 179.9138 -0.2343 -0.608 179.2439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 719 A 692 A 1109 719 2755.0371830573 42 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= 692 RedAO= T EigKep= 1.12D-06 NBF= 692 NBsUse= 688 1.00D-06 EigRej= 8.97D-07 NBFU= 688 Berny optimization. local minimum Step number 40 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00345 0.00392 0.00463 0.00968 0.01108 0.01170 0.01583 0.01834 0.02203 0.02239 0.02255 0.02265 0.02274 0.02276 0.02278 0.02279 0.02280 0.02284 0.02302 0.02338 0.02381 0.02437 0.02564 0.02610 0.02665 0.03280 0.04097 0.04790 0.04892 0.05277 0.05426 0.05654 0.05898 0.06652 0.07023 0.07464 0.08396 0.09630 0.10474 0.11951 0.13631 0.15243 0.15517 0.15782 0.15886 0.15976 0.15995 0.16017 0.16033 0.16046 0.16091 0.16205 0.16352 0.16433 0.18750 0.20309 0.21374 0.21793 0.22386 0.23135 0.23347 0.23520 0.23960 0.24712 0.25034 0.25141 0.25337 0.25811 0.26287 0.26566 0.28029 0.28227 0.29572 0.29624 0.31361 0.32113 0.33535 0.34596 0.34762 0.34833 0.35033 0.35301 0.35651 0.35767 0.35855 0.35867 0.35901 0.36001 0.36147 0.36179 0.36250 0.37870 0.38588 0.39750 0.42134 0.43446 0.43536 0.43833 0.44884 0.45651 0.46286 0.47614 0.48046 0.48128 0.48234 0.48606 0.48898 0.50084 0.51487 0.52703 0.53736 0.55231 0.56022 0.57404 0.57776 0.59380 0.65071 0.69386 1.09471 -8.60785930e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.32568 2.56127 2.55895 2.55816 2.69492 1.82023 2.59602 2.62124 2.56833 2.74410 2.55323 2.50077 2.49752 2.57473 2.91137 2.95393 2.90508 2.67648 2.64873 2.05463 2.05944 2.06611 2.05903 2.06222 2.64057 2.87358 2.62061 2.03939 2.62423 2.04107 2.62304 2.04550 2.03893 2.03948 2.63043 2.63594 2.62996 2.04627 2.63157 2.04710 2.63059 2.04520 2.62954 2.04531 1.90766 2.08199 2.12840 1.90790 2.23349 1.79160 1.79193 1.97699 1.79005 1.89527 1.89765 1.97580 1.91883 2.19392 2.04440 2.03520 1.97811 1.88156 1.90033 1.88903 1.91201 1.90137 1.93491 1.96509 1.87516 1.90778 1.89623 1.88254 2.09944 2.17068 2.01306 2.15053 2.08233 2.04920 2.11150 2.11010 2.06130 2.07598 2.10470 2.10181 2.04764 2.14414 2.09061 1.84207 1.84016 1.95125 1.88573 1.96337 1.97231 1.92836 2.14244 2.21238 2.00489 2.12501 2.15326 2.03309 2.13953 2.10904 2.09067 2.08019 2.11232 2.08240 2.11944 2.08131 2.08324 2.10295 2.09698 2.08985 2.09252 2.10079 2.08546 2.08661 2.11111 1.11278 -3.12846 -1.09804 2.41357 -0.77108 2.58476 -0.61575 2.99296 0.01352 -1.29829 2.89456 0.83432 1.64881 -0.44152 -2.50176 -0.01292 3.12431 -2.97985 0.15738 -0.01026 3.12496 0.00614 -3.13087 0.00287 -3.13223 0.60618 -2.69001 -1.37157 1.61543 2.77377 -0.52242 -2.82008 -0.73402 1.33701 -0.72225 1.36382 -2.84834 1.44968 -2.74744 -0.67641 1.29400 -2.84579 -0.77557 -0.91750 1.22589 -2.98707 -3.04352 -0.90013 1.17009 2.93499 -0.20352 -0.05274 3.09194 -2.94474 0.14461 0.05654 -3.13730 -0.00627 -3.12199 3.13250 0.01678 3.07816 -1.13590 1.00537 -0.06048 2.00865 -2.13327 0.00027 3.10204 -3.09001 0.01176 -3.11782 0.06545 -0.00139 -3.10131 3.12356 -0.06211 0.02173 3.11924 3.08704 -0.05116 0.00326 -3.13494 -3.09028 0.06124 -0.01010 3.14142 0.00513 3.14152 -3.13992 -0.00353 0.00850 -3.14128 3.14038 -0.00940 3.13379 -0.00671 -0.00262 3.14007 -3.14065 -0.00016 0.00916 -3.13353 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00004 -0.00000 0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00003 0.00002 0.00003 -0.00000 -0.00004 0.00001 -0.00004 0.00000 0.00004 -0.00000 -0.00000 -0.00005 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00003 0.00005 0.00005 0.00002 0.00003 0.00004 -0.00000 -0.00002 0.00004 0.00002 0.00001 -0.00004 -0.00004 -0.00009 -0.00003 0.00006 -0.00002 0.00008 -0.00003 -0.00010 -0.00006 -0.00005 -0.00012 -0.00008 0.00004 -0.00003 0.00008 0.00001 0.00010 0.00003 0.00000 -0.00006 -0.00010 -0.00003 -0.00003 0.00004 0.00008 0.00008 -0.00004 -0.00004 -0.00008 -0.00002 0.00006 0.00012 -0.00000 0.00001 -0.00000 0.00001 -0.00003 -0.00001 -0.00009 -0.00006 -0.00000 0.00004 -0.00002 0.00002 0.00002 -0.00002 -0.00000 -0.00004 0.00001 -0.00001 0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00003 -0.00002 0.00005 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00006 -0.00001 0.00004 -0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00004 0.00002 0.00004 -0.00000 -0.00005 0.00001 -0.00005 0.00000 0.00005 -0.00000 -0.00003 -0.00012 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00002 0.00005 0.00006 -0.00005 0.00005 -0.00001 0.00002 -0.00002 0.00006 -0.00005 0.00003 -0.00004 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00008 0.00004 -0.00005 0.00005 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00008 -0.00010 0.00002 -0.00002 0.00005 -0.00003 0.00000 -0.00006 0.00005 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00002 0.00001 0.00118 0.00112 0.00116 0.00027 0.00034 -0.00051 -0.00044 0.00000 -0.00003 0.00019 0.00025 0.00027 0.00023 0.00029 0.00031 -0.00002 0.00009 -0.00005 0.00006 0.00007 0.00000 0.00006 -0.00006 -0.00008 -0.00001 -0.00007 -0.00019 -0.00000 -0.00012 -0.00010 -0.00021 -0.00007 -0.00012 -0.00017 -0.00014 -0.00019 -0.00025 -0.00005 -0.00009 -0.00015 -0.00008 -0.00009 -0.00009 -0.00004 -0.00005 -0.00005 -0.00010 -0.00011 -0.00011 -0.00014 -0.00010 -0.00003 0.00001 0.00011 0.00005 0.00001 -0.00006 0.00002 0.00008 -0.00002 0.00005 0.00007 0.00001 0.00007 0.00011 0.00004 0.00010 0.00003 -0.00002 0.00009 0.00004 0.00009 0.00002 0.00003 -0.00004 -0.00012 -0.00004 -0.00007 0.00001 0.00004 0.00005 -0.00002 -0.00001 -0.00004 0.00001 0.00003 0.00008 -0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00007 -0.00005 0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 3.32569 2.56126 2.55900 2.55814 2.69494 1.82023 2.59601 2.62129 2.56832 2.74409 2.55324 2.50078 2.49752 2.57472 2.91136 2.95391 2.90506 2.67653 2.64868 2.05464 2.05945 2.06611 2.05902 2.06223 2.64051 2.87357 2.62064 2.03939 2.62427 2.04108 2.62302 2.04550 2.03893 2.03948 2.63039 2.63596 2.63000 2.04626 2.63152 2.04711 2.63054 2.04520 2.62959 2.04530 1.90763 2.08187 2.12841 1.90791 2.23347 1.79157 1.79191 1.97694 1.79002 1.89525 1.89763 1.97586 1.91889 2.19387 2.04445 2.03518 1.97813 1.88154 1.90038 1.88898 1.91203 1.90133 1.93489 1.96511 1.87519 1.90777 1.89624 1.88252 2.09945 2.17070 2.01303 2.15054 2.08233 2.04919 2.11151 2.11012 2.06127 2.07599 2.10469 2.10181 2.04765 2.14415 2.09059 1.84209 1.84017 1.95117 1.88578 1.96332 1.97236 1.92836 2.14246 2.21235 2.00492 2.12500 2.15325 2.03317 2.13943 2.10906 2.09065 2.08024 2.11229 2.08240 2.11938 2.08136 2.08324 2.10295 2.09699 2.08983 2.09254 2.10078 2.08547 2.08659 2.11113 1.11396 -3.12733 -1.09688 2.41384 -0.77073 2.58425 -0.61619 2.99296 0.01349 -1.29810 2.89481 0.83459 1.64904 -0.44123 -2.50145 -0.01294 3.12441 -2.97991 0.15744 -0.01019 3.12496 0.00620 -3.13093 0.00279 -3.13224 0.60610 -2.69019 -1.37157 1.61531 2.77367 -0.52263 -2.82015 -0.73413 1.33683 -0.72239 1.36363 -2.84859 1.44963 -2.74753 -0.67656 1.29392 -2.84588 -0.77566 -0.91754 1.22584 -2.98713 -3.04362 -0.90024 1.16998 2.93485 -0.20362 -0.05276 3.09195 -2.94463 0.14466 0.05654 -3.13735 -0.00626 -3.12192 3.13249 0.01683 3.07824 -1.13589 1.00544 -0.06037 2.00869 -2.13317 0.00030 3.10201 -3.08992 0.01180 -3.11772 0.06547 -0.00135 -3.10135 3.12344 -0.06215 0.02166 3.11925 3.08709 -0.05111 0.00325 -3.13495 -3.09032 0.06125 -0.01007 3.14150 0.00512 3.14153 -3.13994 -0.00352 0.00847 -3.14129 3.14031 -0.00945 3.13380 -0.00668 -0.00264 3.14007 -3.14064 -0.00017 0.00916 -3.13355 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.001727 0.000363 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.213855e-08 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 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.7599 1.3554 1.3541 1.3537 1.4261 0.9632 1.3738 1.3871 1.3591 1.4521 1.3511 1.3234 1.3216 1.3625 1.5406 1.5632 1.5373 1.4163 1.4016 1.0873 1.0898 1.0933 1.0896 1.0913 1.3973 1.5206 1.3868 1.0792 1.3887 1.0801 1.3881 1.0824 1.079 1.0792 1.392 1.3949 1.3917 1.0828 1.3926 1.0833 1.392 1.0823 1.3915 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 109.3011 119.2894 121.9484 109.3145 127.9695 102.6508 102.6701 113.2731 102.5622 108.5912 108.7272 113.2051 109.9407 125.7024 117.1357 116.6083 113.3375 107.8054 108.8807 108.2334 109.5499 108.9402 110.8621 112.5916 107.4388 109.3076 108.6461 107.8615 120.2889 124.371 115.3398 123.2165 119.3085 117.4107 120.9802 120.9001 118.1038 118.9451 120.5905 120.4248 117.3209 122.8501 119.7833 105.543 105.4333 111.7984 108.0445 112.4926 113.0049 110.4867 122.7529 126.7599 114.8718 121.7542 123.3729 116.4873 122.586 120.8393 119.7865 119.1862 121.0269 119.3125 121.4349 119.2501 119.3611 120.4901 120.1481 119.7394 119.8927 120.3662 119.4881 119.554 120.9579 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 11 12 13 16 17 23 24 21 21 10 28 29 10 28 29 9 37 9 37 9 38 7 37 8 38 14 15 14 15 14 15 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 16 19 16 19 17 33 17 33 18 34 18 34 2 3 4 2 3 4 18 36 18 36 6 17 6 17 6 16 6 16 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 1 26 1 26 1 25 1 63.7574 -179.2474 -62.9133 138.2876 -44.1793 148.0957 -35.2796 171.4838 0.7747 -74.3864 165.8462 47.8031 94.47 -25.2974 -143.3405 -0.7403 179.01 -170.733 9.0173 -0.5879 179.0467 0.352 -179.3858 0.1647 -179.4633 34.7314 -154.1261 -78.5852 92.5573 158.9252 -29.9323 -161.5789 -42.0562 76.6048 -41.3817 78.141 -163.198 83.0607 -157.4166 -38.7555 74.141 -163.0515 -44.4368 -52.5688 70.2386 -171.1467 -174.381 -51.5736 67.0412 168.1625 -11.6606 -3.0216 177.1553 -168.7214 8.2853 3.2394 -179.7539 -0.3593 -178.877 179.4791 0.9614 176.3658 -65.082 57.6035 -3.4652 115.087 -122.2276 0.0154 177.7336 -177.0444 0.6738 -178.6377 3.7501 -0.0796 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0544405132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 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0.000000 10.162917 1.355366 1.354140 1.353722 2.894534 4.819159 4.337999 5.497827 5.400377 3.184075 2.598094 3.700291 4.612134 1.520633 3.835734 2.466506 4.314347 3.769953 0.000000 7.833753 4.993483 5.398496 3.885601 4.470611 4.982944 1.351113 2.210745 1.321630 3.443539 3.190790 2.519587 4.383474 3.523454 3.371818 3.927198 3.804063 4.029889 4.285868 0.000000 7.231210 6.812555 6.923822 5.747793 5.532396 5.623958 2.094331 1.323350 1.362487 4.213391 4.090037 3.489385 4.450789 4.902538 3.603649 5.192610 3.998575 4.770661 5.980912 2.095948 0.000000 4.525612 5.900777 6.899393 6.690304 7.473450 1.387099 5.957621 6.128692 4.761587 6.480070 5.043563 6.785725 7.131096 4.715631 4.273295 3.528282 2.944415 2.382371 5.950968 5.148195 5.423703 0.000000 4.022659 7.016381 8.028045 7.991455 8.730443 2.363021 7.304598 7.378695 6.032929 7.749297 6.290516 8.137516 8.299220 5.956656 5.433970 4.708059 4.053929 3.564320 7.164711 6.513661 6.620922 1.391963 0.000000 4.026452 6.217983 7.232017 6.622626 7.429587 2.440039 5.266991 5.335927 3.696629 6.315178 5.051506 6.319889 6.961816 4.901594 4.269205 3.943086 3.150507 2.901053 6.144025 4.335614 4.427044 1.394877 2.423616 0.000000 2.728878 8.226523 9.285401 9.070758 9.805505 3.646294 7.974192 7.894631 6.416016 8.727290 7.342539 8.969552 9.201332 7.117253 6.390655 5.923342 5.049674 4.746506 8.353361 7.123507 6.963112 2.408137 1.391713 2.798405 0.000000 2.729316 7.558522 8.606193 7.892186 8.665744 3.694345 6.159944 6.025483 4.291319 7.480362 6.310776 7.358538 8.011812 6.259812 5.430440 5.334708 4.352764 4.268196 7.496546 5.206061 4.920074 2.405591 2.790297 1.392565 2.422165 0.000000 1.759875 8.452826 9.529497 9.016569 9.765248 4.150443 7.464991 7.287558 5.662842 8.597564 7.339217 8.615742 9.061501 7.234441 6.376817 6.171527 5.159719 5.015975 8.486614 6.553689 6.209026 2.765748 2.403009 2.407892 1.392047 1.391492 0.000000 10.328241 4.271848 3.876592 2.299732 2.401888 6.336998 2.063092 3.314440 3.925098 2.165442 2.885538 1.087264 3.435711 3.229029 3.938541 4.385301 4.937900 5.103261 3.195285 2.656130 4.144070 6.981686 8.359442 6.544806 9.235608 7.631625 8.904469 0.000000 10.782627 5.851953 5.039128 3.940150 2.708978 7.258013 2.078589 2.676957 4.244353 2.184316 3.452660 1.089811 2.615592 4.360947 4.155165 5.538663 5.381082 5.958775 4.631091 3.302830 3.880387 7.768078 9.105916 7.239391 9.886293 8.197307 9.469878 1.771731 0.000000 10.653387 6.070100 4.600023 5.115353 2.790476 6.414298 4.155439 4.191406 5.780645 2.180783 2.776672 3.498801 1.093338 4.028543 2.921943 5.027793 4.200462 5.112858 4.795525 5.171206 5.206895 7.142809 8.206271 7.169037 9.175229 8.256043 9.185720 4.296112 3.678155 0.000000 9.853351 6.535536 5.483515 5.287408 3.354271 6.439432 2.963095 2.605473 4.531938 2.199427 2.936391 2.743877 1.089592 4.343000 2.790655 5.262480 4.082103 5.161233 5.270306 4.119514 3.705966 6.878235 8.020970 6.565879 8.790802 7.482046 8.538628 3.790306 2.764288 1.780555 0.000000 11.468153 6.513298 5.040835 5.009746 2.505817 7.530926 3.731649 3.816583 5.735246 2.135353 3.479952 2.792396 1.091282 4.702715 3.945105 5.909818 5.329048 6.174158 5.160671 4.992783 5.078090 8.183551 9.373258 7.961979 10.263820 8.989638 10.079454 3.614127 2.459463 1.774606 1.762814 0.000000 8.158821 5.766375 5.161511 5.149678 3.983166 4.532442 3.159830 2.927969 3.889822 2.672539 2.147142 3.445012 2.448910 3.383505 1.079198 3.828749 2.113231 3.353720 4.731795 3.720189 3.389503 4.941013 6.018427 4.807753 6.841061 5.799021 6.733653 4.279657 4.034881 2.507145 2.050209 3.510365 0.000000 8.121662 2.215849 3.565116 3.640542 5.108079 2.542141 5.205821 6.100401 5.219978 4.778472 3.424981 5.270090 5.982728 2.160841 3.829816 1.080086 3.368242 2.123240 2.641075 4.609458 6.051845 3.757219 4.810723 4.298555 6.053307 5.655400 6.397131 5.004881 6.349043 6.007271 6.304345 6.845090 4.908296 0.000000 11.620846 4.332897 2.453918 3.253495 0.963222 6.573683 4.410788 5.163759 6.261635 1.967129 2.688704 3.205156 2.595494 3.170131 3.826047 4.489534 4.981622 5.256454 3.051821 5.205300 6.173376 7.602804 8.781611 7.722397 9.923667 8.997763 10.008270 3.330039 3.575568 2.582417 3.641260 2.750564 4.109624 5.162551 0.000000 6.102265 5.955616 6.063274 6.106177 5.838941 2.690551 4.582295 4.423214 4.131930 4.652292 3.427283 5.258423 4.830368 3.880914 2.150016 3.386594 1.082432 2.149437 5.396495 4.403395 4.120403 2.766596 3.650141 2.944603 4.473963 3.912524 4.570590 5.822663 6.074010 4.727414 4.464977 5.911570 2.434605 4.262264 5.890820 0.000000 8.120526 4.229064 4.947749 3.227594 4.473450 4.869802 2.137061 3.237452 2.148871 3.713993 3.338688 2.842710 4.921614 3.238371 3.806106 3.589991 4.122533 3.988535 3.717640 1.078956 3.154024 5.179791 6.560015 4.485426 7.255715 5.453069 6.772319 2.556842 3.727569 5.655693 4.860746 5.503152 4.381181 4.063582 5.206336 4.863038 0.000000 6.846857 7.793779 7.897735 6.810169 6.465267 6.083352 3.134645 2.102215 2.153811 5.102556 4.950751 4.477621 5.107211 5.815888 4.238677 5.989851 4.482216 5.369653 6.980363 3.137506 1.079247 5.675965 6.731708 4.608133 6.888074 4.828384 6.028246 5.194811 4.757911 5.786918 4.215867 5.727795 3.855534 6.858875 7.055161 4.343984 4.166806 0.000000 4.888048 7.072977 8.033028 8.264094 8.969834 2.556469 7.953466 8.089480 6.883756 8.093400 6.586982 8.646453 8.635189 6.161027 5.789656 4.867545 4.414978 3.820153 7.300508 7.233892 7.447445 2.140126 1.082838 3.396474 2.159384 3.872945 3.393224 8.844785 9.635795 8.420397 8.455019 9.716873 6.419469 4.866213 8.911977 4.078225 7.220129 7.609489 0.000000 4.871031 5.637742 6.598974 5.771174 6.608398 2.718643 4.252435 4.422614 2.682731 5.488614 4.338055 5.339726 6.223815 4.246106 3.707126 3.505986 2.857067 2.689991 5.448790 3.261901 3.547511 2.166861 3.411616 1.083280 3.881608 2.141716 3.385305 5.537397 6.253492 6.557892 5.842529 7.171952 4.266297 3.970804 6.996161 2.919962 3.428446 3.902778 4.297268 0.000000 2.864584 9.120188 10.180316 10.069911 10.782635 4.514412 9.036875 8.923021 7.482401 9.719013 8.315966 10.017832 10.145280 8.075960 7.337362 6.848640 5.980575 5.677823 9.297595 8.203849 7.990131 3.392881 2.153287 3.880647 1.082271 3.400463 2.149981 10.293556 10.931754 10.057094 9.733349 11.217711 7.759244 6.923418 10.853499 5.351701 8.332735 7.858463 2.498991 4.963812 0.000000 2.869505 8.026324 9.057953 8.118838 8.884060 4.580814 6.017710 5.789743 3.958020 7.656965 6.646291 7.329575 8.163674 6.697676 5.806917 5.926547 4.914597 4.957531 7.894535 5.038825 4.564048 3.388201 3.872616 2.147789 3.402071 1.082329 2.151832 7.614368 8.084807 8.529826 7.550648 9.075558 6.072611 6.295057 9.312469 4.506436 5.366824 4.360690 4.955263 2.461315 4.292547 0.000000 C18H15ClF3N3O2 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3228214 0.0990999 0.0851056 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= 707 707 707 707 707 MxSgAt= 42 MxSgA2= 42. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2731.0828960460 42 42 42 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 -0.0534900000 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2717.3324466111 42 42 42 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 -0.0533541344 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2743.9303752812 42 42 42 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 -0.0539634207 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2753.7501219187 42 42 42 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 -0.0541202027 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2731.3934456014 42 42 42 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 -0.0534980147 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2735.3184410407 42 42 42 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 -0.0541813675 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2746.0055582126 42 42 42 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 -0.0549233046 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2734.2683124787 42 42 42 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 -0.0540329208 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2738.5452548830 42 42 42 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 -0.0544137802 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2737.4052899698 42 42 42 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 -0.0543900619 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2735.8952544072 42 42 42 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 -0.0543340912 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2735.8049643358 42 42 42 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 -0.0543500690 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2734.8618557739 42 42 42 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 -0.0543205294 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2734.7924545086 42 42 42 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 -0.0543198003 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2734.6976509562 42 42 42 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 -0.0543192038 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2734.5369763651 42 42 42 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 -0.0543184124 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2734.2095513950 42 42 42 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 -0.0543193978 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2733.3286541261 42 42 42 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 -0.0542946404 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2731.7715062985 42 42 42 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 -0.0542570979 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2730.6932694927 42 42 42 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 -0.0542295821 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2729.4484599407 42 42 42 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 -0.0541984184 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2723.2202955252 42 42 42 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 -0.0549097977 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2710.2812882517 42 42 42 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 -0.0534279751 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2702.2866580805 42 42 42 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 -0.0531980147 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2719.9576870300 42 42 42 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 -0.0541817145 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2712.2475992701 42 42 42 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 -0.0539392520 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2696.1761501215 42 42 42 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 -0.0532169698 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2707.6653572642 42 42 42 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 -0.0537505582 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2714.7961766959 42 42 42 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 -0.0540919328 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2701.9433307631 42 42 42 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 -0.0535909870 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2714.0587661661 42 42 42 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 -0.0541611874 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2704.0450798970 42 42 42 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 -0.0539632661 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2712.4321835031 42 42 42 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 -0.0542350604 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2706.7149754525 42 42 42 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 -0.0538887627 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2709.1586198136 42 42 42 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 -0.0542093186 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2709.1038177294 42 42 42 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 -0.0541359103 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2708.9804567645 42 42 42 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 -0.0541466537 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2709.1026633597 42 42 42 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 -0.0541556284 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2709.2018401856 42 42 42 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 -0.0541583734 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= 692 RedAO= T EigKep= 1.10D-06 NBF= 692 NBsUse= 688 1.00D-06 EigRej= 9.16D-07 NBFU= 688 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= 705 705 705 705 705 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.20205921415 -1769.42587297483 -0.223813760680 -1769.74277184985 -0.316898875018 -1769.76862958916 -0.025857739312 -1769.78726385822 -0.018634269058 -1769.78816768087 -0.000903822647 -1769.78830144401 -0.000133763141 -1769.78831604706 -0.000014603055 -1769.78831691646 -0.000000869401 -1769.78831701045 -0.000000093986 -1769.78831702699 -0.000000016542 -1769.78831702809 -0.000000001093 -1769.78831702848 -0.000000000397 -1769.78831702864 -0.000000000157 -1769.78831702856 0.000000000079 -1769.78831702871 -0.000000000145 -1769.78831703 16 1.764595623435e+03 -9.670393066428e+03 3.381026383420e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245673953 LenY= 4245156273 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. -1.10770615e+00 5.39894532e-02 9.48620529e-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 39 40 41 42 17 9 9 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010014398 -0.001391920 0.010470894 -0.010398395 -0.011319718 0.004868036 0.012531401 -0.006930993 -0.007120487 0.007181818 0.007761453 0.011949433 0.008193634 -0.008809838 0.004488039 -0.002887576 -0.000990407 -0.012293315 0.008029964 -0.007208812 0.005455307 0.010386890 0.012947774 -0.010132219 -0.015164160 0.000601456 0.002549525 -0.004943919 0.008172141 -0.003402464 0.002368227 -0.001224047 -0.001463270 0.007220311 -0.001587759 0.005799437 0.003233732 0.003823447 -0.003620726 -0.001147675 0.000863567 -0.000463789 0.001370157 0.004299874 -0.003999633 -0.002485099 -0.004831264 0.000947515 -0.000842686 0.003025919 -0.004201241 0.006039410 0.002204570 0.001735356 -0.005365849 0.007350515 -0.005682372 -0.002273767 -0.013612838 0.010394977 -0.010089417 0.013620155 -0.005429554 -0.004819756 -0.002364700 0.005590241 -0.001413346 -0.002833615 -0.004230080 0.003549550 0.004806451 0.000943413 -0.003456098 -0.004137896 -0.001467832 0.001181983 0.003654824 0.004106035 0.004351028 0.000866121 -0.004577659 -0.000543388 -0.002718623 -0.000948500 0.000390558 0.000124704 -0.000834301 -0.000180864 -0.001678633 -0.000558273 -0.001619384 0.000596466 0.000698156 0.001003899 -0.000891186 0.001387341 0.000074273 0.000319411 0.000774374 0.000119485 0.000059623 0.000471433 0.000725758 -0.002149234 -0.000798378 -0.001501461 -0.000144921 -0.000151114 0.000744605 -0.000195668 -0.000396565 -0.000227879 0.000488467 -0.000272567 0.001159119 0.000046637 -0.001054553 0.000926888 -0.000482478 -0.000946048 -0.000988606 -0.000593315 0.000336051 -0.000418966 0.000464288 0.001079374 0.015164160 0.005228192 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1769.79382728241 -1769.79383348001 -0.000006197606 -1769.79383348338 -0.000000003370 -1769.79383353311 -0.000000049728 -1769.79383353593 -0.000000002824 -1769.79383353713 -0.000000001199 -1769.79383353712 0.000000000013 -1769.79383353714 -0.000000000018 -1769.79383353715 -0.000000000013 -1769.79383354 9 1.763832057738e+03 -9.577970461466e+03 3.335196888379e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245673953 LenY= 4245156273 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) PT534637.800S Thu Aug 26 15:01:52 2021 -4.63621408e-01 7.14639084e-02 1.03455338e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1769.7938335 5.231E-9 1.974E-5 -5.8450186,-0.4854193,6.3304379,7.0763188,1.2180261,-0.5798313 C01 [X(C18H15Cl1F3N3O2)] 0.4513974 0.268865 -1.0071269 -0.000000531 0.000003117 0.000003654 -0.000005773 0.000021528 -0.000009781 0.000014757 -0.000004372 -0.000029898 -0.000006237 -0.000010667 -0.000006197 -0.000011678 -0.000001776 -0.000001992 0.000036351 -0.000016773 -0.000008763 0.000010082 0.000002188 -0.000005737 0.000004513 0.000015737 -0.000003748 -0.000009471 0.000001973 0.000021910 0.000002865 0.000006167 0.000004475 -0.000026470 0.000037045 -0.000027946 -0.000013823 0.000012166 -0.000003573 0.000003080 -0.000005777 0.000000973 -0.000037858 -0.000039178 -0.000007522 0.000042480 -0.000010286 0.000010898 0.000060393 0.000013367 -0.000000546 -0.000013174 -0.000021352 0.000010232 -0.000036454 0.000004303 -0.000004709 -0.000003989 0.000002539 0.000059824 -0.000005535 -0.000006512 -0.000009967 0.000006428 -0.000016974 -0.000008554 -0.000049091 -0.000007654 -0.000014948 0.000068623 -0.000010246 -0.000000456 -0.000032543 0.000036148 0.000024791 -0.000025516 0.000050977 0.000036155 0.000063604 -0.000006031 0.000007480 -0.000034433 -0.000048525 -0.000048347 0.000003484 -0.000001786 0.000000753 0.000004439 -0.000002424 0.000007136 0.000002818 -0.000000533 0.000001381 0.000004352 -0.000000301 -0.000000972 0.000002108 0.000003349 -0.000001462 -0.000005271 -0.000001135 0.000005207 -0.000005644 -0.000004407 0.000005663 0.000003223 0.000010558 -0.000002766 -0.000002888 0.000001747 -0.000000721 -0.000004273 0.000004334 0.000002705 0.000000078 -0.000001495 0.000001271 -0.000012141 0.000001266 0.000000787 0.000009727 -0.000001970 -0.000002664 0.000001728 -0.000006420 -0.000003421 -0.000002337 -0.000001916 -0.000000608 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ09 PAULAPLA Optimization mefentrifluconazole CONF9 gas EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization mefentrifluconazole CONF9 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 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/mefentrifluconazole/gas/CONF9/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 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.7599 1.3554 1.3541 1.3537 1.4261 0.9632 1.3738 1.3871 1.3591 1.4521 1.3511 1.3234 1.3216 1.3625 1.5406 1.5632 1.5373 1.4163 1.4016 1.0873 1.0898 1.0933 1.0896 1.0913 1.3973 1.5206 1.3868 1.0792 1.3887 1.0801 1.3881 1.0824 1.079 1.0792 1.392 1.3949 1.3917 1.0828 1.3926 1.0833 1.392 1.0823 1.3915 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 109.3011 119.2894 121.9484 109.3145 127.9695 102.6508 102.6701 113.2731 102.5622 108.5912 108.7272 113.2051 109.9407 125.7024 117.1357 116.6083 113.3375 107.8054 108.8807 108.2334 109.5499 108.9402 110.8621 112.5916 107.4388 109.3076 108.6461 107.8615 120.2889 124.371 115.3398 123.2165 119.3085 117.4107 120.9802 120.9001 118.1038 118.9451 120.5905 120.4248 117.3209 122.8501 119.7833 105.543 105.4333 111.7984 108.0445 112.4926 113.0049 110.4867 122.7529 126.7599 114.8718 121.7542 123.3729 116.4873 122.586 120.8393 119.7865 119.1862 121.0269 119.3125 121.4349 119.2501 119.3611 120.4901 120.1481 119.7394 119.8927 120.3662 119.4881 119.554 120.9579 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 42 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 11 12 13 16 17 23 24 21 21 10 28 29 10 28 29 9 37 9 37 9 38 7 37 8 38 14 15 14 15 14 15 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 16 19 16 19 17 33 17 33 18 34 18 34 2 3 4 2 3 4 18 36 18 36 6 17 6 17 6 16 6 16 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 1 26 1 26 1 25 1 25 63.7574 -179.2474 -62.9133 138.2876 -44.1793 148.0957 -35.2796 171.4838 0.7747 -74.3864 165.8462 47.8031 94.47 -25.2974 -143.3405 -0.7403 179.01 -170.733 9.0173 -0.5879 179.0467 0.352 -179.3858 0.1647 -179.4633 34.7314 -154.1261 -78.5852 92.5573 158.9252 -29.9323 -161.5789 -42.0562 76.6048 -41.3817 78.141 -163.198 83.0607 -157.4166 -38.7555 74.141 -163.0515 -44.4368 -52.5688 70.2386 -171.1467 -174.381 -51.5736 67.0412 168.1625 -11.6606 -3.0216 177.1553 -168.7214 8.2853 3.2394 -179.7539 -0.3593 -178.877 179.4791 0.9614 176.3658 -65.082 57.6035 -3.4652 115.087 -122.2276 0.0154 177.7336 -177.0444 0.6738 -178.6377 3.7501 -0.0796 -177.6918 178.967 -3.5584 1.2448 178.7195 176.8746 -2.931 0.1869 -179.6187 -177.0603 3.5088 -0.579 179.9901 0.2939 179.9959 -179.9041 -0.2021 0.4869 -179.982 179.9304 -0.5385 179.5528 -0.3842 -0.1503 179.9128 -179.9461 -0.0092 0.5251 -179.538 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00190 0.00338 0.00433 0.00472 0.00791 0.00926 0.01042 0.01163 0.01634 0.01730 0.01762 0.01821 0.01860 0.02013 0.02079 0.02152 0.02351 0.02437 0.02471 0.02505 0.02649 0.02696 0.02861 0.02933 0.02975 0.03498 0.03678 0.04103 0.04408 0.04515 0.04731 0.05001 0.05703 0.05855 0.06494 0.07017 0.07320 0.08119 0.08521 0.10899 0.10913 0.11356 0.11405 0.11647 0.11663 0.11782 0.11976 0.12298 0.12361 0.12404 0.12713 0.13004 0.14561 0.14846 0.15952 0.16064 0.17221 0.17532 0.17767 0.18026 0.18366 0.19254 0.19371 0.19562 0.20326 0.21556 0.22049 0.22382 0.23249 0.23703 0.23859 0.24657 0.25259 0.25598 0.25937 0.26526 0.27801 0.28446 0.29771 0.31729 0.32190 0.32560 0.33226 0.33387 0.33918 0.34172 0.34296 0.34680 0.35287 0.35587 0.35915 0.35950 0.36171 0.36213 0.36362 0.36462 0.36668 0.37032 0.37095 0.37255 0.38668 0.41044 0.41133 0.41543 0.43027 0.45189 0.46215 0.46342 0.46714 0.47050 0.48151 0.49205 0.50029 0.50983 0.51396 0.52687 0.53555 0.55578 0.59810 0.87581 Angle between quadratic step and forces= 74.08 degrees. 1 2 0.00053343 0.00000023 0.00000015 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 R40 R41 R42 R43 R44 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 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.32568 2.56127 2.55895 2.55816 2.69492 1.82023 2.59602 2.62124 2.56833 2.74410 2.55323 2.50077 2.49752 2.57473 2.91137 2.95393 2.90508 2.67648 2.64873 2.05463 2.05944 2.06611 2.05903 2.06222 2.64057 2.87358 2.62061 2.03939 2.62423 2.04107 2.62304 2.04550 2.03893 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719 A 692 A 692 1109 719 102 102 2709.2018401856 42 42 42 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 -0.0541583734 0.000000 10.136411 0.000000 11.236774 2.157388 0.000000 10.607499 2.155484 2.191325 0.000000 11.332554 4.230271 2.675338 2.738832 0.000000 5.910042 4.729430 5.669023 5.724628 6.538863 0.000000 8.748370 5.339895 5.193009 3.884755 3.637636 5.668222 0.000000 8.421288 6.524960 6.264177 5.183868 4.495978 6.057110 1.359103 0.000000 6.781811 6.018646 6.522039 5.149152 5.591345 4.953411 2.195938 2.263694 0.000000 10.107207 4.505711 3.418159 3.144110 1.426091 5.718996 2.520018 3.207180 4.400781 0.000000 8.937884 3.722783 3.123346 3.078434 2.478601 4.199017 2.814277 3.504727 3.997301 1.540628 0.000000 10.004811 4.890351 4.279721 3.119339 2.333855 6.224486 1.452115 2.458547 3.601246 1.563153 2.522573 0.000000 10.483239 5.931765 4.625990 4.662646 2.407267 6.489094 3.238906 3.311458 5.052450 1.537304 2.569681 2.538869 0.000000 8.913172 2.383280 2.391973 2.398722 3.025077 3.653429 3.600121 4.541062 4.420527 2.631787 1.416333 3.327434 3.897451 0.000000 7.927311 4.770235 4.383286 4.392056 3.706610 3.670117 3.096045 3.279190 3.712250 2.511569 1.401649 3.332309 2.873578 2.397690 0.000000 7.897261 2.623088 3.384130 3.440402 4.414453 2.359412 4.370196 5.168940 4.522639 3.885526 2.440263 4.468595 4.996454 1.397331 2.750035 0.000000 6.780837 4.910546 5.006606 5.047916 4.913303 2.425408 3.973812 4.111570 3.846050 3.814208 2.453025 4.478637 4.251970 2.798537 1.386765 2.402097 0.000000 6.746288 4.006986 4.602431 4.646080 5.195925 1.373753 4.511101 4.971597 4.225669 4.348627 2.826684 4.933484 5.145597 2.424592 2.390190 1.388685 1.388054 0.000000 10.162917 1.355366 1.354140 1.353722 2.894534 4.819159 4.337999 5.497827 5.400377 3.184075 2.598094 3.700291 4.612134 1.520633 3.835734 2.466506 4.314347 3.769953 0.000000 7.833753 4.993483 5.398496 3.885601 4.470611 4.982944 1.351113 2.210745 1.321630 3.443539 3.190790 2.519587 4.383474 3.523454 3.371818 3.927198 3.804063 4.029889 4.285868 0.000000 7.231210 6.812555 6.923822 5.747793 5.532396 5.623958 2.094331 1.323350 1.362487 4.213391 4.090037 3.489385 4.450789 4.902538 3.603649 5.192610 3.998575 4.770661 5.980912 2.095948 0.000000 4.525612 5.900777 6.899393 6.690304 7.473450 1.387099 5.957621 6.128692 4.761587 6.480070 5.043563 6.785725 7.131096 4.715631 4.273295 3.528282 2.944415 2.382371 5.950968 5.148195 5.423703 0.000000 4.022659 7.016381 8.028045 7.991455 8.730443 2.363021 7.304598 7.378695 6.032929 7.749297 6.290516 8.137516 8.299220 5.956656 5.433970 4.708059 4.053929 3.564320 7.164711 6.513661 6.620922 1.391963 0.000000 4.026452 6.217983 7.232017 6.622626 7.429587 2.440039 5.266991 5.335927 3.696629 6.315178 5.051506 6.319889 6.961816 4.901594 4.269205 3.943086 3.150507 2.901053 6.144025 4.335614 4.427044 1.394877 2.423616 0.000000 2.728878 8.226523 9.285401 9.070758 9.805505 3.646294 7.974192 7.894631 6.416016 8.727290 7.342539 8.969552 9.201332 7.117253 6.390655 5.923342 5.049674 4.746506 8.353361 7.123507 6.963112 2.408137 1.391713 2.798405 0.000000 2.729316 7.558522 8.606193 7.892186 8.665744 3.694345 6.159944 6.025483 4.291319 7.480362 6.310776 7.358538 8.011812 6.259812 5.430440 5.334708 4.352764 4.268196 7.496546 5.206061 4.920074 2.405591 2.790297 1.392565 2.422165 0.000000 1.759875 8.452826 9.529497 9.016569 9.765248 4.150443 7.464991 7.287558 5.662842 8.597564 7.339217 8.615742 9.061501 7.234441 6.376817 6.171527 5.159719 5.015975 8.486614 6.553689 6.209026 2.765748 2.403009 2.407892 1.392047 1.391492 0.000000 10.328241 4.271848 3.876592 2.299732 2.401888 6.336998 2.063092 3.314440 3.925098 2.165442 2.885538 1.087264 3.435711 3.229029 3.938541 4.385301 4.937900 5.103261 3.195285 2.656130 4.144070 6.981686 8.359442 6.544806 9.235608 7.631625 8.904469 0.000000 10.782627 5.851953 5.039128 3.940150 2.708978 7.258013 2.078589 2.676957 4.244353 2.184316 3.452660 1.089811 2.615592 4.360947 4.155165 5.538663 5.381082 5.958775 4.631091 3.302830 3.880387 7.768078 9.105916 7.239391 9.886293 8.197307 9.469878 1.771731 0.000000 10.653387 6.070100 4.600023 5.115353 2.790476 6.414298 4.155439 4.191406 5.780645 2.180783 2.776672 3.498801 1.093338 4.028543 2.921943 5.027793 4.200462 5.112858 4.795525 5.171206 5.206895 7.142809 8.206271 7.169037 9.175229 8.256043 9.185720 4.296112 3.678155 0.000000 9.853351 6.535536 5.483515 5.287408 3.354271 6.439432 2.963095 2.605473 4.531938 2.199427 2.936391 2.743877 1.089592 4.343000 2.790655 5.262480 4.082103 5.161233 5.270306 4.119514 3.705966 6.878235 8.020970 6.565879 8.790802 7.482046 8.538628 3.790306 2.764288 1.780555 0.000000 11.468153 6.513298 5.040835 5.009746 2.505817 7.530926 3.731649 3.816583 5.735246 2.135353 3.479952 2.792396 1.091282 4.702715 3.945105 5.909818 5.329048 6.174158 5.160671 4.992783 5.078090 8.183551 9.373258 7.961979 10.263820 8.989638 10.079454 3.614127 2.459463 1.774606 1.762814 0.000000 8.158821 5.766375 5.161511 5.149678 3.983166 4.532442 3.159830 2.927969 3.889822 2.672539 2.147142 3.445012 2.448910 3.383505 1.079198 3.828749 2.113231 3.353720 4.731795 3.720189 3.389503 4.941013 6.018427 4.807753 6.841061 5.799021 6.733653 4.279657 4.034881 2.507145 2.050209 3.510365 0.000000 8.121662 2.215849 3.565116 3.640542 5.108079 2.542141 5.205821 6.100401 5.219978 4.778472 3.424981 5.270090 5.982728 2.160841 3.829816 1.080086 3.368242 2.123240 2.641075 4.609458 6.051845 3.757219 4.810723 4.298555 6.053307 5.655400 6.397131 5.004881 6.349043 6.007271 6.304345 6.845090 4.908296 0.000000 11.620846 4.332897 2.453918 3.253495 0.963222 6.573683 4.410788 5.163759 6.261635 1.967129 2.688704 3.205156 2.595494 3.170131 3.826047 4.489534 4.981622 5.256454 3.051821 5.205300 6.173376 7.602804 8.781611 7.722397 9.923667 8.997763 10.008270 3.330039 3.575568 2.582417 3.641260 2.750564 4.109624 5.162551 0.000000 6.102265 5.955616 6.063274 6.106177 5.838941 2.690551 4.582295 4.423214 4.131930 4.652292 3.427283 5.258423 4.830368 3.880914 2.150016 3.386594 1.082432 2.149437 5.396495 4.403395 4.120403 2.766596 3.650141 2.944603 4.473963 3.912524 4.570590 5.822663 6.074010 4.727414 4.464977 5.911570 2.434605 4.262264 5.890820 0.000000 8.120526 4.229064 4.947749 3.227594 4.473450 4.869802 2.137061 3.237452 2.148871 3.713993 3.338688 2.842710 4.921614 3.238371 3.806106 3.589991 4.122533 3.988535 3.717640 1.078956 3.154024 5.179791 6.560015 4.485426 7.255715 5.453069 6.772319 2.556842 3.727569 5.655693 4.860746 5.503152 4.381181 4.063582 5.206336 4.863038 0.000000 6.846857 7.793779 7.897735 6.810169 6.465267 6.083352 3.134645 2.102215 2.153811 5.102556 4.950751 4.477621 5.107211 5.815888 4.238677 5.989851 4.482216 5.369653 6.980363 3.137506 1.079247 5.675965 6.731708 4.608133 6.888074 4.828384 6.028246 5.194811 4.757911 5.786918 4.215867 5.727795 3.855534 6.858875 7.055161 4.343984 4.166806 0.000000 4.888048 7.072977 8.033028 8.264094 8.969834 2.556469 7.953466 8.089480 6.883756 8.093400 6.586982 8.646453 8.635189 6.161027 5.789656 4.867545 4.414978 3.820153 7.300508 7.233892 7.447445 2.140126 1.082838 3.396474 2.159384 3.872945 3.393224 8.844785 9.635795 8.420397 8.455019 9.716873 6.419469 4.866213 8.911977 4.078225 7.220129 7.609489 0.000000 4.871031 5.637742 6.598974 5.771174 6.608398 2.718643 4.252435 4.422614 2.682731 5.488614 4.338055 5.339726 6.223815 4.246106 3.707126 3.505986 2.857067 2.689991 5.448790 3.261901 3.547511 2.166861 3.411616 1.083280 3.881608 2.141716 3.385305 5.537397 6.253492 6.557892 5.842529 7.171952 4.266297 3.970804 6.996161 2.919962 3.428446 3.902778 4.297268 0.000000 2.864584 9.120188 10.180316 10.069911 10.782635 4.514412 9.036875 8.923021 7.482401 9.719013 8.315966 10.017832 10.145280 8.075960 7.337362 6.848640 5.980575 5.677823 9.297595 8.203849 7.990131 3.392881 2.153287 3.880647 1.082271 3.400463 2.149981 10.293556 10.931754 10.057094 9.733349 11.217711 7.759244 6.923418 10.853499 5.351701 8.332735 7.858463 2.498991 4.963812 0.000000 2.869505 8.026324 9.057953 8.118838 8.884060 4.580814 6.017710 5.789743 3.958020 7.656965 6.646291 7.329575 8.163674 6.697676 5.806917 5.926547 4.914597 4.957531 7.894535 5.038825 4.564048 3.388201 3.872616 2.147789 3.402071 1.082329 2.151832 7.614368 8.084807 8.529826 7.550648 9.075558 6.072611 6.295057 9.312469 4.506436 5.366824 4.360690 4.955263 2.461315 4.292547 0.000000 C18H15ClF3N3O2 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3228214 0.0990999 0.0851056 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= 692 RedAO= T EigKep= 1.10D-06 NBF= 692 NBsUse= 688 1.00D-06 EigRej= 9.16D-07 NBFU= 688 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= 705 705 705 705 705 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.79383353714 -1769.79383354 1 1.763832057619e+03 -9.577970456169e+03 3.335196883201e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245673953 LenY= 4245156273 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13021 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= 126 IRICut= 315 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.66% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 5.98D-14 1.00D-09 XBig12= 3.47D+02 8.06D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 5.98D-14 1.00D-09 XBig12= 9.64D+01 1.48D+00. 126 vectors produced by pass 2 Test12= 5.98D-14 1.00D-09 XBig12= 1.14D+00 7.39D-02. 126 vectors produced by pass 3 Test12= 5.98D-14 1.00D-09 XBig12= 6.08D-03 4.64D-03. 126 vectors produced by pass 4 Test12= 5.98D-14 1.00D-09 XBig12= 1.74D-05 2.41D-04. 126 vectors produced by pass 5 Test12= 5.98D-14 1.00D-09 XBig12= 2.82D-08 1.14D-05. 59 vectors produced by pass 6 Test12= 5.98D-14 1.00D-09 XBig12= 4.18D-11 4.87D-07. 3 vectors produced by pass 7 Test12= 5.98D-14 1.00D-09 XBig12= 5.92D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 818 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.413 3.571 224.186 -4.650 1.275 179.797 469.866 10.009 367.319 5.362 13.328 303.355 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT149085.300S Thu Aug 26 16:45:35 2021 -4.63621459e-01 7.14629536e-02 1.03455210e+00 3.39412898e+02 3.57136384e+00 2.24185794e+02 -4.65036571e+00 1.27496390e+00 1.79796951e+02 -2.2446 -0.0014 0.0009 0.0014 1.0712 3.9715 14.8751 28.3730 36.8477 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8698 28.3721 36.8471 50.4920 61.9891 83.7028 91.9215 103.9021 127.6558 132.1515 144.1526 167.0042 195.0900 198.8639 231.4266 247.5565 282.8922 292.7436 309.2506 315.2470 324.8653 341.2301 349.5807 358.1256 371.6282 398.3917 405.7581 413.9623 428.7453 464.5136 477.3239 499.9958 518.9652 522.9794 560.6761 584.4854 597.2269 629.9043 642.2294 667.2086 669.1993 692.3607 693.4814 699.7934 722.9990 753.6933 767.9045 788.6201 821.3680 832.4017 850.1681 860.3382 864.9568 889.9976 900.0640 921.6350 929.2556 940.2094 959.8213 969.3396 975.6852 985.0502 988.8753 1025.3207 1029.5998 1054.9379 1092.3702 1099.6542 1100.9484 1110.0612 1119.4190 1137.2600 1144.0055 1161.9978 1171.3713 1197.8122 1212.3775 1219.2294 1230.6513 1250.9435 1256.5167 1284.0755 1306.1651 1310.4733 1318.5056 1323.3331 1328.7854 1333.1434 1348.1134 1372.1282 1387.0569 1417.4932 1433.7631 1445.5209 1464.4930 1490.0802 1501.9355 1513.8972 1516.1873 1528.6460 1540.3437 1607.1681 1621.1958 1628.2585 1654.3123 3036.0808 3093.0039 3108.7126 3130.0212 3163.4156 3187.6432 3190.5743 3196.4288 3202.9481 3205.1165 3226.7852 3230.6569 3245.1157 3250.6920 3827.0673 10.4297 9.1413 7.6677 5.2593 5.7396 6.5767 9.1835 7.4326 6.6261 4.2608 5.9024 10.0875 7.0158 8.1021 6.5328 9.5338 3.8728 4.6441 2.0471 1.8269 2.3265 2.7150 3.4180 3.3332 5.7937 8.1295 2.6001 4.5388 3.1008 3.6991 4.4828 5.1802 3.3500 6.7817 5.2619 3.5039 5.8505 6.8393 6.9149 4.3839 5.9262 4.4720 4.9490 5.4069 4.3854 7.9683 4.0516 4.4393 4.0885 1.3717 1.5312 1.6516 1.4622 2.5952 1.3994 1.5798 2.0265 5.9175 1.3454 2.3185 4.3386 1.4778 1.3340 3.3635 4.6602 4.0114 2.3073 2.9705 2.1122 4.1376 4.6373 1.3375 3.2608 1.9712 1.9997 1.3345 1.8521 2.1197 1.5851 4.3865 3.0607 4.1856 3.2182 8.8773 1.5114 1.9802 3.1342 1.7138 2.2889 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-0.000001914 -0.000000605 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 26-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/gas/CONF9 #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 mefentrifluconazole CONF9 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 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 719 A 692 A 692 1109 719 102 102 2709.2018401856 42 42 42 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 -0.0541583734 0.000000 10.136411 0.000000 11.236774 2.157388 0.000000 10.607499 2.155484 2.191325 0.000000 11.332554 4.230271 2.675338 2.738832 0.000000 5.910042 4.729430 5.669023 5.724628 6.538863 0.000000 8.748370 5.339895 5.193009 3.884755 3.637636 5.668222 0.000000 8.421288 6.524960 6.264177 5.183868 4.495978 6.057110 1.359103 0.000000 6.781811 6.018646 6.522039 5.149152 5.591345 4.953411 2.195938 2.263694 0.000000 10.107207 4.505711 3.418159 3.144110 1.426091 5.718996 2.520018 3.207180 4.400781 0.000000 8.937884 3.722783 3.123346 3.078434 2.478601 4.199017 2.814277 3.504727 3.997301 1.540628 0.000000 10.004811 4.890351 4.279721 3.119339 2.333855 6.224486 1.452115 2.458547 3.601246 1.563153 2.522573 0.000000 10.483239 5.931765 4.625990 4.662646 2.407267 6.489094 3.238906 3.311458 5.052450 1.537304 2.569681 2.538869 0.000000 8.913172 2.383280 2.391973 2.398722 3.025077 3.653429 3.600121 4.541062 4.420527 2.631787 1.416333 3.327434 3.897451 0.000000 7.927311 4.770235 4.383286 4.392056 3.706610 3.670117 3.096045 3.279190 3.712250 2.511569 1.401649 3.332309 2.873578 2.397690 0.000000 7.897261 2.623088 3.384130 3.440402 4.414453 2.359412 4.370196 5.168940 4.522639 3.885526 2.440263 4.468595 4.996454 1.397331 2.750035 0.000000 6.780837 4.910546 5.006606 5.047916 4.913303 2.425408 3.973812 4.111570 3.846050 3.814208 2.453025 4.478637 4.251970 2.798537 1.386765 2.402097 0.000000 6.746288 4.006986 4.602431 4.646080 5.195925 1.373753 4.511101 4.971597 4.225669 4.348627 2.826684 4.933484 5.145597 2.424592 2.390190 1.388685 1.388054 0.000000 10.162917 1.355366 1.354140 1.353722 2.894534 4.819159 4.337999 5.497827 5.400377 3.184075 2.598094 3.700291 4.612134 1.520633 3.835734 2.466506 4.314347 3.769953 0.000000 7.833753 4.993483 5.398496 3.885601 4.470611 4.982944 1.351113 2.210745 1.321630 3.443539 3.190790 2.519587 4.383474 3.523454 3.371818 3.927198 3.804063 4.029889 4.285868 0.000000 7.231210 6.812555 6.923822 5.747793 5.532396 5.623958 2.094331 1.323350 1.362487 4.213391 4.090037 3.489385 4.450789 4.902538 3.603649 5.192610 3.998575 4.770661 5.980912 2.095948 0.000000 4.525612 5.900777 6.899393 6.690304 7.473450 1.387099 5.957621 6.128692 4.761587 6.480070 5.043563 6.785725 7.131096 4.715631 4.273295 3.528282 2.944415 2.382371 5.950968 5.148195 5.423703 0.000000 4.022659 7.016381 8.028045 7.991455 8.730443 2.363021 7.304598 7.378695 6.032929 7.749297 6.290516 8.137516 8.299220 5.956656 5.433970 4.708059 4.053929 3.564320 7.164711 6.513661 6.620922 1.391963 0.000000 4.026452 6.217983 7.232017 6.622626 7.429587 2.440039 5.266991 5.335927 3.696629 6.315178 5.051506 6.319889 6.961816 4.901594 4.269205 3.943086 3.150507 2.901053 6.144025 4.335614 4.427044 1.394877 2.423616 0.000000 2.728878 8.226523 9.285401 9.070758 9.805505 3.646294 7.974192 7.894631 6.416016 8.727290 7.342539 8.969552 9.201332 7.117253 6.390655 5.923342 5.049674 4.746506 8.353361 7.123507 6.963112 2.408137 1.391713 2.798405 0.000000 2.729316 7.558522 8.606193 7.892186 8.665744 3.694345 6.159944 6.025483 4.291319 7.480362 6.310776 7.358538 8.011812 6.259812 5.430440 5.334708 4.352764 4.268196 7.496546 5.206061 4.920074 2.405591 2.790297 1.392565 2.422165 0.000000 1.759875 8.452826 9.529497 9.016569 9.765248 4.150443 7.464991 7.287558 5.662842 8.597564 7.339217 8.615742 9.061501 7.234441 6.376817 6.171527 5.159719 5.015975 8.486614 6.553689 6.209026 2.765748 2.403009 2.407892 1.392047 1.391492 0.000000 10.328241 4.271848 3.876592 2.299732 2.401888 6.336998 2.063092 3.314440 3.925098 2.165442 2.885538 1.087264 3.435711 3.229029 3.938541 4.385301 4.937900 5.103261 3.195285 2.656130 4.144070 6.981686 8.359442 6.544806 9.235608 7.631625 8.904469 0.000000 10.782627 5.851953 5.039128 3.940150 2.708978 7.258013 2.078589 2.676957 4.244353 2.184316 3.452660 1.089811 2.615592 4.360947 4.155165 5.538663 5.381082 5.958775 4.631091 3.302830 3.880387 7.768078 9.105916 7.239391 9.886293 8.197307 9.469878 1.771731 0.000000 10.653387 6.070100 4.600023 5.115353 2.790476 6.414298 4.155439 4.191406 5.780645 2.180783 2.776672 3.498801 1.093338 4.028543 2.921943 5.027793 4.200462 5.112858 4.795525 5.171206 5.206895 7.142809 8.206271 7.169037 9.175229 8.256043 9.185720 4.296112 3.678155 0.000000 9.853351 6.535536 5.483515 5.287408 3.354271 6.439432 2.963095 2.605473 4.531938 2.199427 2.936391 2.743877 1.089592 4.343000 2.790655 5.262480 4.082103 5.161233 5.270306 4.119514 3.705966 6.878235 8.020970 6.565879 8.790802 7.482046 8.538628 3.790306 2.764288 1.780555 0.000000 11.468153 6.513298 5.040835 5.009746 2.505817 7.530926 3.731649 3.816583 5.735246 2.135353 3.479952 2.792396 1.091282 4.702715 3.945105 5.909818 5.329048 6.174158 5.160671 4.992783 5.078090 8.183551 9.373258 7.961979 10.263820 8.989638 10.079454 3.614127 2.459463 1.774606 1.762814 0.000000 8.158821 5.766375 5.161511 5.149678 3.983166 4.532442 3.159830 2.927969 3.889822 2.672539 2.147142 3.445012 2.448910 3.383505 1.079198 3.828749 2.113231 3.353720 4.731795 3.720189 3.389503 4.941013 6.018427 4.807753 6.841061 5.799021 6.733653 4.279657 4.034881 2.507145 2.050209 3.510365 0.000000 8.121662 2.215849 3.565116 3.640542 5.108079 2.542141 5.205821 6.100401 5.219978 4.778472 3.424981 5.270090 5.982728 2.160841 3.829816 1.080086 3.368242 2.123240 2.641075 4.609458 6.051845 3.757219 4.810723 4.298555 6.053307 5.655400 6.397131 5.004881 6.349043 6.007271 6.304345 6.845090 4.908296 0.000000 11.620846 4.332897 2.453918 3.253495 0.963222 6.573683 4.410788 5.163759 6.261635 1.967129 2.688704 3.205156 2.595494 3.170131 3.826047 4.489534 4.981622 5.256454 3.051821 5.205300 6.173376 7.602804 8.781611 7.722397 9.923667 8.997763 10.008270 3.330039 3.575568 2.582417 3.641260 2.750564 4.109624 5.162551 0.000000 6.102265 5.955616 6.063274 6.106177 5.838941 2.690551 4.582295 4.423214 4.131930 4.652292 3.427283 5.258423 4.830368 3.880914 2.150016 3.386594 1.082432 2.149437 5.396495 4.403395 4.120403 2.766596 3.650141 2.944603 4.473963 3.912524 4.570590 5.822663 6.074010 4.727414 4.464977 5.911570 2.434605 4.262264 5.890820 0.000000 8.120526 4.229064 4.947749 3.227594 4.473450 4.869802 2.137061 3.237452 2.148871 3.713993 3.338688 2.842710 4.921614 3.238371 3.806106 3.589991 4.122533 3.988535 3.717640 1.078956 3.154024 5.179791 6.560015 4.485426 7.255715 5.453069 6.772319 2.556842 3.727569 5.655693 4.860746 5.503152 4.381181 4.063582 5.206336 4.863038 0.000000 6.846857 7.793779 7.897735 6.810169 6.465267 6.083352 3.134645 2.102215 2.153811 5.102556 4.950751 4.477621 5.107211 5.815888 4.238677 5.989851 4.482216 5.369653 6.980363 3.137506 1.079247 5.675965 6.731708 4.608133 6.888074 4.828384 6.028246 5.194811 4.757911 5.786918 4.215867 5.727795 3.855534 6.858875 7.055161 4.343984 4.166806 0.000000 4.888048 7.072977 8.033028 8.264094 8.969834 2.556469 7.953466 8.089480 6.883756 8.093400 6.586982 8.646453 8.635189 6.161027 5.789656 4.867545 4.414978 3.820153 7.300508 7.233892 7.447445 2.140126 1.082838 3.396474 2.159384 3.872945 3.393224 8.844785 9.635795 8.420397 8.455019 9.716873 6.419469 4.866213 8.911977 4.078225 7.220129 7.609489 0.000000 4.871031 5.637742 6.598974 5.771174 6.608398 2.718643 4.252435 4.422614 2.682731 5.488614 4.338055 5.339726 6.223815 4.246106 3.707126 3.505986 2.857067 2.689991 5.448790 3.261901 3.547511 2.166861 3.411616 1.083280 3.881608 2.141716 3.385305 5.537397 6.253492 6.557892 5.842529 7.171952 4.266297 3.970804 6.996161 2.919962 3.428446 3.902778 4.297268 0.000000 2.864584 9.120188 10.180316 10.069911 10.782635 4.514412 9.036875 8.923021 7.482401 9.719013 8.315966 10.017832 10.145280 8.075960 7.337362 6.848640 5.980575 5.677823 9.297595 8.203849 7.990131 3.392881 2.153287 3.880647 1.082271 3.400463 2.149981 10.293556 10.931754 10.057094 9.733349 11.217711 7.759244 6.923418 10.853499 5.351701 8.332735 7.858463 2.498991 4.963812 0.000000 2.869505 8.026324 9.057953 8.118838 8.884060 4.580814 6.017710 5.789743 3.958020 7.656965 6.646291 7.329575 8.163674 6.697676 5.806917 5.926547 4.914597 4.957531 7.894535 5.038825 4.564048 3.388201 3.872616 2.147789 3.402071 1.082329 2.151832 7.614368 8.084807 8.529826 7.550648 9.075558 6.072611 6.295057 9.312469 4.506436 5.366824 4.360690 4.955263 2.461315 4.292547 0.000000 C18H15ClF3N3O2 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3228214 0.0990999 0.0851056 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= 692 RedAO= T EigKep= 1.10D-06 NBF= 692 NBsUse= 688 1.00D-06 EigRej= 9.16D-07 NBFU= 688 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= 705 705 705 705 705 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.79383353693 -1769.79383354 1 1.763832057555e+03 -9.577970456739e+03 3.335196883836e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245673953 LenY= 4245156273 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. PT997.600S Thu Aug 26 16:46:17 2021 GINC-DEPAZ09 PAULAPLA 26-Aug-2021 0 Wavefunction mefentrifluconazole CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.7938335 RMSD=7.096e-09 Dipole=0.4513973,0.2688667,-1.0071272 Quadrupole=-5.8450184,-0.4854198,6.3304382,7.0763168,1.2180224,-0.5798332 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.5458802712 1.0898144071 0.4697335738 0 2.6721817762 -3.1235117868 0.6182187817 0 4.096299543 -2.2954743778 -0.774823026 0 3.7551438459 -1.3430784765 1.1690026034 0 4.6882441276 0.3134088785 -0.8024371586 0 -1.5354329102 -1.683347272 -0.9909468024 0 2.119978738 2.1755784751 0.9776568999 0 1.5782732411 3.3070173198 0.4546245534 0 0.0377122463 2.1837428863 1.6749683866 0 3.477048015 1.06562718 -0.8325530067 0 2.2218315883 0.1912480666 -1.0153851548 0 3.4391639407 1.7062521827 0.5927928682 0 3.6095733587 2.1655268635 -1.898367808 0 2.0378800838 -1.1109496169 -0.4896081444 0 1.100828217 0.7963469188 -1.6000453434 0 0.7742663016 -1.7071119529 -0.5097514291 0 -0.1554454476 0.209410556 -1.6199975997 0 -0.3234067706 -1.0381872043 -1.0352039215 0 3.1448423187 -1.9526163968 0.1256619937 0 1.1799439522 1.5191322055 1.6924427898 0 0.3352290134 3.269151711 0.9070212228 0 -2.6729370615 -0.9677648988 -0.6473353201 0 -3.865814561 -1.3780096954 -1.2358106099 0 -2.6562777288 0.0645172986 0.2906402808 0 -5.058965544 -0.7506268071 -0.8899116224 0 -3.8497310913 0.6969294054 0.6296992356 0 -5.0406699555 0.28623528 0.0387305771 0 3.7469567519 0.952126029 1.3130019051 0 4.1372139865 2.5420620918 0.635628698 0 3.53789318 1.7434894661 -2.9044162259 0 2.8639435362 2.9516929571 -1.783518979 0 4.5950658613 2.6189571119 -1.7796182361 0 1.1930554381 1.7870143206 -2.0180659269 0 0.6191259082 -2.6923621518 -0.0952654005 0 4.8151707371 -0.1198747027 -1.6532911551 0 -1.0002933872 0.7308776385 -2.051232622 0 1.3740237103 0.581718373 2.1901713473 0 -0.3753680082 4.0494549925 0.6812960188 0 -3.8486363352 -2.1862833958 -1.9561828019 0 -1.7336101526 0.3913864456 0.7546838964 0 -5.9929747077 -1.0603856086 -1.3404531075 0 -3.8476084583 1.4992182927 1.356173437 Gaussian 16 26-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/gas/CONF9 #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 mefentrifluconazole CONF9 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 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 719 A 692 A 692 1109 719 102 102 2709.2018401856 42 42 42 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 -0.0541583734 0.000000 10.136411 0.000000 11.236774 2.157388 0.000000 10.607499 2.155484 2.191325 0.000000 11.332554 4.230271 2.675338 2.738832 0.000000 5.910042 4.729430 5.669023 5.724628 6.538863 0.000000 8.748370 5.339895 5.193009 3.884755 3.637636 5.668222 0.000000 8.421288 6.524960 6.264177 5.183868 4.495978 6.057110 1.359103 0.000000 6.781811 6.018646 6.522039 5.149152 5.591345 4.953411 2.195938 2.263694 0.000000 10.107207 4.505711 3.418159 3.144110 1.426091 5.718996 2.520018 3.207180 4.400781 0.000000 8.937884 3.722783 3.123346 3.078434 2.478601 4.199017 2.814277 3.504727 3.997301 1.540628 0.000000 10.004811 4.890351 4.279721 3.119339 2.333855 6.224486 1.452115 2.458547 3.601246 1.563153 2.522573 0.000000 10.483239 5.931765 4.625990 4.662646 2.407267 6.489094 3.238906 3.311458 5.052450 1.537304 2.569681 2.538869 0.000000 8.913172 2.383280 2.391973 2.398722 3.025077 3.653429 3.600121 4.541062 4.420527 2.631787 1.416333 3.327434 3.897451 0.000000 7.927311 4.770235 4.383286 4.392056 3.706610 3.670117 3.096045 3.279190 3.712250 2.511569 1.401649 3.332309 2.873578 2.397690 0.000000 7.897261 2.623088 3.384130 3.440402 4.414453 2.359412 4.370196 5.168940 4.522639 3.885526 2.440263 4.468595 4.996454 1.397331 2.750035 0.000000 6.780837 4.910546 5.006606 5.047916 4.913303 2.425408 3.973812 4.111570 3.846050 3.814208 2.453025 4.478637 4.251970 2.798537 1.386765 2.402097 0.000000 6.746288 4.006986 4.602431 4.646080 5.195925 1.373753 4.511101 4.971597 4.225669 4.348627 2.826684 4.933484 5.145597 2.424592 2.390190 1.388685 1.388054 0.000000 10.162917 1.355366 1.354140 1.353722 2.894534 4.819159 4.337999 5.497827 5.400377 3.184075 2.598094 3.700291 4.612134 1.520633 3.835734 2.466506 4.314347 3.769953 0.000000 7.833753 4.993483 5.398496 3.885601 4.470611 4.982944 1.351113 2.210745 1.321630 3.443539 3.190790 2.519587 4.383474 3.523454 3.371818 3.927198 3.804063 4.029889 4.285868 0.000000 7.231210 6.812555 6.923822 5.747793 5.532396 5.623958 2.094331 1.323350 1.362487 4.213391 4.090037 3.489385 4.450789 4.902538 3.603649 5.192610 3.998575 4.770661 5.980912 2.095948 0.000000 4.525612 5.900777 6.899393 6.690304 7.473450 1.387099 5.957621 6.128692 4.761587 6.480070 5.043563 6.785725 7.131096 4.715631 4.273295 3.528282 2.944415 2.382371 5.950968 5.148195 5.423703 0.000000 4.022659 7.016381 8.028045 7.991455 8.730443 2.363021 7.304598 7.378695 6.032929 7.749297 6.290516 8.137516 8.299220 5.956656 5.433970 4.708059 4.053929 3.564320 7.164711 6.513661 6.620922 1.391963 0.000000 4.026452 6.217983 7.232017 6.622626 7.429587 2.440039 5.266991 5.335927 3.696629 6.315178 5.051506 6.319889 6.961816 4.901594 4.269205 3.943086 3.150507 2.901053 6.144025 4.335614 4.427044 1.394877 2.423616 0.000000 2.728878 8.226523 9.285401 9.070758 9.805505 3.646294 7.974192 7.894631 6.416016 8.727290 7.342539 8.969552 9.201332 7.117253 6.390655 5.923342 5.049674 4.746506 8.353361 7.123507 6.963112 2.408137 1.391713 2.798405 0.000000 2.729316 7.558522 8.606193 7.892186 8.665744 3.694345 6.159944 6.025483 4.291319 7.480362 6.310776 7.358538 8.011812 6.259812 5.430440 5.334708 4.352764 4.268196 7.496546 5.206061 4.920074 2.405591 2.790297 1.392565 2.422165 0.000000 1.759875 8.452826 9.529497 9.016569 9.765248 4.150443 7.464991 7.287558 5.662842 8.597564 7.339217 8.615742 9.061501 7.234441 6.376817 6.171527 5.159719 5.015975 8.486614 6.553689 6.209026 2.765748 2.403009 2.407892 1.392047 1.391492 0.000000 10.328241 4.271848 3.876592 2.299732 2.401888 6.336998 2.063092 3.314440 3.925098 2.165442 2.885538 1.087264 3.435711 3.229029 3.938541 4.385301 4.937900 5.103261 3.195285 2.656130 4.144070 6.981686 8.359442 6.544806 9.235608 7.631625 8.904469 0.000000 10.782627 5.851953 5.039128 3.940150 2.708978 7.258013 2.078589 2.676957 4.244353 2.184316 3.452660 1.089811 2.615592 4.360947 4.155165 5.538663 5.381082 5.958775 4.631091 3.302830 3.880387 7.768078 9.105916 7.239391 9.886293 8.197307 9.469878 1.771731 0.000000 10.653387 6.070100 4.600023 5.115353 2.790476 6.414298 4.155439 4.191406 5.780645 2.180783 2.776672 3.498801 1.093338 4.028543 2.921943 5.027793 4.200462 5.112858 4.795525 5.171206 5.206895 7.142809 8.206271 7.169037 9.175229 8.256043 9.185720 4.296112 3.678155 0.000000 9.853351 6.535536 5.483515 5.287408 3.354271 6.439432 2.963095 2.605473 4.531938 2.199427 2.936391 2.743877 1.089592 4.343000 2.790655 5.262480 4.082103 5.161233 5.270306 4.119514 3.705966 6.878235 8.020970 6.565879 8.790802 7.482046 8.538628 3.790306 2.764288 1.780555 0.000000 11.468153 6.513298 5.040835 5.009746 2.505817 7.530926 3.731649 3.816583 5.735246 2.135353 3.479952 2.792396 1.091282 4.702715 3.945105 5.909818 5.329048 6.174158 5.160671 4.992783 5.078090 8.183551 9.373258 7.961979 10.263820 8.989638 10.079454 3.614127 2.459463 1.774606 1.762814 0.000000 8.158821 5.766375 5.161511 5.149678 3.983166 4.532442 3.159830 2.927969 3.889822 2.672539 2.147142 3.445012 2.448910 3.383505 1.079198 3.828749 2.113231 3.353720 4.731795 3.720189 3.389503 4.941013 6.018427 4.807753 6.841061 5.799021 6.733653 4.279657 4.034881 2.507145 2.050209 3.510365 0.000000 8.121662 2.215849 3.565116 3.640542 5.108079 2.542141 5.205821 6.100401 5.219978 4.778472 3.424981 5.270090 5.982728 2.160841 3.829816 1.080086 3.368242 2.123240 2.641075 4.609458 6.051845 3.757219 4.810723 4.298555 6.053307 5.655400 6.397131 5.004881 6.349043 6.007271 6.304345 6.845090 4.908296 0.000000 11.620846 4.332897 2.453918 3.253495 0.963222 6.573683 4.410788 5.163759 6.261635 1.967129 2.688704 3.205156 2.595494 3.170131 3.826047 4.489534 4.981622 5.256454 3.051821 5.205300 6.173376 7.602804 8.781611 7.722397 9.923667 8.997763 10.008270 3.330039 3.575568 2.582417 3.641260 2.750564 4.109624 5.162551 0.000000 6.102265 5.955616 6.063274 6.106177 5.838941 2.690551 4.582295 4.423214 4.131930 4.652292 3.427283 5.258423 4.830368 3.880914 2.150016 3.386594 1.082432 2.149437 5.396495 4.403395 4.120403 2.766596 3.650141 2.944603 4.473963 3.912524 4.570590 5.822663 6.074010 4.727414 4.464977 5.911570 2.434605 4.262264 5.890820 0.000000 8.120526 4.229064 4.947749 3.227594 4.473450 4.869802 2.137061 3.237452 2.148871 3.713993 3.338688 2.842710 4.921614 3.238371 3.806106 3.589991 4.122533 3.988535 3.717640 1.078956 3.154024 5.179791 6.560015 4.485426 7.255715 5.453069 6.772319 2.556842 3.727569 5.655693 4.860746 5.503152 4.381181 4.063582 5.206336 4.863038 0.000000 6.846857 7.793779 7.897735 6.810169 6.465267 6.083352 3.134645 2.102215 2.153811 5.102556 4.950751 4.477621 5.107211 5.815888 4.238677 5.989851 4.482216 5.369653 6.980363 3.137506 1.079247 5.675965 6.731708 4.608133 6.888074 4.828384 6.028246 5.194811 4.757911 5.786918 4.215867 5.727795 3.855534 6.858875 7.055161 4.343984 4.166806 0.000000 4.888048 7.072977 8.033028 8.264094 8.969834 2.556469 7.953466 8.089480 6.883756 8.093400 6.586982 8.646453 8.635189 6.161027 5.789656 4.867545 4.414978 3.820153 7.300508 7.233892 7.447445 2.140126 1.082838 3.396474 2.159384 3.872945 3.393224 8.844785 9.635795 8.420397 8.455019 9.716873 6.419469 4.866213 8.911977 4.078225 7.220129 7.609489 0.000000 4.871031 5.637742 6.598974 5.771174 6.608398 2.718643 4.252435 4.422614 2.682731 5.488614 4.338055 5.339726 6.223815 4.246106 3.707126 3.505986 2.857067 2.689991 5.448790 3.261901 3.547511 2.166861 3.411616 1.083280 3.881608 2.141716 3.385305 5.537397 6.253492 6.557892 5.842529 7.171952 4.266297 3.970804 6.996161 2.919962 3.428446 3.902778 4.297268 0.000000 2.864584 9.120188 10.180316 10.069911 10.782635 4.514412 9.036875 8.923021 7.482401 9.719013 8.315966 10.017832 10.145280 8.075960 7.337362 6.848640 5.980575 5.677823 9.297595 8.203849 7.990131 3.392881 2.153287 3.880647 1.082271 3.400463 2.149981 10.293556 10.931754 10.057094 9.733349 11.217711 7.759244 6.923418 10.853499 5.351701 8.332735 7.858463 2.498991 4.963812 0.000000 2.869505 8.026324 9.057953 8.118838 8.884060 4.580814 6.017710 5.789743 3.958020 7.656965 6.646291 7.329575 8.163674 6.697676 5.806917 5.926547 4.914597 4.957531 7.894535 5.038825 4.564048 3.388201 3.872616 2.147789 3.402071 1.082329 2.151832 7.614368 8.084807 8.529826 7.550648 9.075558 6.072611 6.295057 9.312469 4.506436 5.366824 4.360690 4.955263 2.461315 4.292547 0.000000 C18H15ClF3N3O2 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3228214 0.0990999 0.0851056 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= 692 RedAO= T EigKep= 1.10D-06 NBF= 692 NBsUse= 688 1.00D-06 EigRej= 9.16D-07 NBFU= 688 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= 705 705 705 705 705 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.79383353692 -1769.79383354 1 1.763832057555e+03 -9.577970456739e+03 3.335196883836e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245673953 LenY= 4245156273 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 4.2241 293.52 0.0185 0.000 102 103 0.69513 -1769.63860083 2 Singlet-A 4.6412 267.14 0.1775 0.000 102 104 0.67645 3 Singlet-A 4.8877 253.67 0.0166 0.000 100 104 -0.10476 100 106 -0.15026 100 107 -0.13421 101 103 0.15615 102 105 0.62182 4 Singlet-A 5.0657 244.75 0.0721 0.000 98 104 -0.18257 101 103 0.58170 101 104 -0.14067 102 104 -0.13182 102 105 -0.18983 102 106 -0.11057 5 Singlet-A 5.3244 232.86 0.0048 0.000 100 103 0.48222 101 104 -0.21468 102 106 0.41714 6 Singlet-A 5.3636 231.16 0.0010 0.000 99 103 0.69152 7 Singlet-A 5.3781 230.54 0.0080 0.000 100 103 0.30302 102 106 -0.42551 102 107 0.44767 8 Singlet-A 5.4484 227.56 0.1938 0.000 100 103 -0.35852 100 105 0.12007 101 104 -0.23663 102 106 0.20244 102 107 0.46414 9 Singlet-A 5.6147 220.82 0.0231 0.000 96 103 0.17589 98 103 0.33001 100 105 0.10497 101 103 0.21341 101 104 0.44802 102 106 0.18950 102 107 0.18668 10 Singlet-A 5.6843 218.12 0.0031 0.000 100 104 -0.10721 101 105 0.12122 102 108 0.48550 102 109 0.43117 102 110 -0.11335 102 111 0.11159 PT68945.100S Thu Aug 26 17:34:13 2021 GINC-DEPAZ09 PAULAPLA 26-Aug-2021 0 Electronic spectrum mefentrifluconazole CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.7938335 RMSD=7.731e-09 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.5458802712 1.0898144071 0.4697335738 0 2.6721817762 -3.1235117868 0.6182187817 0 4.096299543 -2.2954743778 -0.774823026 0 3.7551438459 -1.3430784765 1.1690026034 0 4.6882441276 0.3134088785 -0.8024371586 0 -1.5354329102 -1.683347272 -0.9909468024 0 2.119978738 2.1755784751 0.9776568999 0 1.5782732411 3.3070173198 0.4546245534 0 0.0377122463 2.1837428863 1.6749683866 0 3.477048015 1.06562718 -0.8325530067 0 2.2218315883 0.1912480666 -1.0153851548 0 3.4391639407 1.7062521827 0.5927928682 0 3.6095733587 2.1655268635 -1.898367808 0 2.0378800838 -1.1109496169 -0.4896081444 0 1.100828217 0.7963469188 -1.6000453434 0 0.7742663016 -1.7071119529 -0.5097514291 0 -0.1554454476 0.209410556 -1.6199975997 0 -0.3234067706 -1.0381872043 -1.0352039215 0 3.1448423187 -1.9526163968 0.1256619937 0 1.1799439522 1.5191322055 1.6924427898 0 0.3352290134 3.269151711 0.9070212228 0 -2.6729370615 -0.9677648988 -0.6473353201 0 -3.865814561 -1.3780096954 -1.2358106099 0 -2.6562777288 0.0645172986 0.2906402808 0 -5.058965544 -0.7506268071 -0.8899116224 0 -3.8497310913 0.6969294054 0.6296992356 0 -5.0406699555 0.28623528 0.0387305771 0 3.7469567519 0.952126029 1.3130019051 0 4.1372139865 2.5420620918 0.635628698 0 3.53789318 1.7434894661 -2.9044162259 0 2.8639435362 2.9516929571 -1.783518979 0 4.5950658613 2.6189571119 -1.7796182361 0 1.1930554381 1.7870143206 -2.0180659269 0 0.6191259082 -2.6923621518 -0.0952654005 0 4.8151707371 -0.1198747027 -1.6532911551 0 -1.0002933872 0.7308776385 -2.051232622 0 1.3740237103 0.581718373 2.1901713473 0 -0.3753680082 4.0494549925 0.6812960188 0 -3.8486363352 -2.1862833958 -1.9561828019 0 -1.7336101526 0.3913864456 0.7546838964 0 -5.9929747077 -1.0603856086 -1.3404531075 0 -3.8476084583 1.4992182927 1.356173437 Gaussian 16 26-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/gas/CONF9 #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 mefentrifluconazole CONF9 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 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1358 A 1196 A 1196 1748 1358 102 102 2709.2018401856 42 42 42 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 -0.0541583734 0.000000 10.136411 0.000000 11.236774 2.157388 0.000000 10.607499 2.155484 2.191325 0.000000 11.332554 4.230271 2.675338 2.738832 0.000000 5.910042 4.729430 5.669023 5.724628 6.538863 0.000000 8.748370 5.339895 5.193009 3.884755 3.637636 5.668222 0.000000 8.421288 6.524960 6.264177 5.183868 4.495978 6.057110 1.359103 0.000000 6.781811 6.018646 6.522039 5.149152 5.591345 4.953411 2.195938 2.263694 0.000000 10.107207 4.505711 3.418159 3.144110 1.426091 5.718996 2.520018 3.207180 4.400781 0.000000 8.937884 3.722783 3.123346 3.078434 2.478601 4.199017 2.814277 3.504727 3.997301 1.540628 0.000000 10.004811 4.890351 4.279721 3.119339 2.333855 6.224486 1.452115 2.458547 3.601246 1.563153 2.522573 0.000000 10.483239 5.931765 4.625990 4.662646 2.407267 6.489094 3.238906 3.311458 5.052450 1.537304 2.569681 2.538869 0.000000 8.913172 2.383280 2.391973 2.398722 3.025077 3.653429 3.600121 4.541062 4.420527 2.631787 1.416333 3.327434 3.897451 0.000000 7.927311 4.770235 4.383286 4.392056 3.706610 3.670117 3.096045 3.279190 3.712250 2.511569 1.401649 3.332309 2.873578 2.397690 0.000000 7.897261 2.623088 3.384130 3.440402 4.414453 2.359412 4.370196 5.168940 4.522639 3.885526 2.440263 4.468595 4.996454 1.397331 2.750035 0.000000 6.780837 4.910546 5.006606 5.047916 4.913303 2.425408 3.973812 4.111570 3.846050 3.814208 2.453025 4.478637 4.251970 2.798537 1.386765 2.402097 0.000000 6.746288 4.006986 4.602431 4.646080 5.195925 1.373753 4.511101 4.971597 4.225669 4.348627 2.826684 4.933484 5.145597 2.424592 2.390190 1.388685 1.388054 0.000000 10.162917 1.355366 1.354140 1.353722 2.894534 4.819159 4.337999 5.497827 5.400377 3.184075 2.598094 3.700291 4.612134 1.520633 3.835734 2.466506 4.314347 3.769953 0.000000 7.833753 4.993483 5.398496 3.885601 4.470611 4.982944 1.351113 2.210745 1.321630 3.443539 3.190790 2.519587 4.383474 3.523454 3.371818 3.927198 3.804063 4.029889 4.285868 0.000000 7.231210 6.812555 6.923822 5.747793 5.532396 5.623958 2.094331 1.323350 1.362487 4.213391 4.090037 3.489385 4.450789 4.902538 3.603649 5.192610 3.998575 4.770661 5.980912 2.095948 0.000000 4.525612 5.900777 6.899393 6.690304 7.473450 1.387099 5.957621 6.128692 4.761587 6.480070 5.043563 6.785725 7.131096 4.715631 4.273295 3.528282 2.944415 2.382371 5.950968 5.148195 5.423703 0.000000 4.022659 7.016381 8.028045 7.991455 8.730443 2.363021 7.304598 7.378695 6.032929 7.749297 6.290516 8.137516 8.299220 5.956656 5.433970 4.708059 4.053929 3.564320 7.164711 6.513661 6.620922 1.391963 0.000000 4.026452 6.217983 7.232017 6.622626 7.429587 2.440039 5.266991 5.335927 3.696629 6.315178 5.051506 6.319889 6.961816 4.901594 4.269205 3.943086 3.150507 2.901053 6.144025 4.335614 4.427044 1.394877 2.423616 0.000000 2.728878 8.226523 9.285401 9.070758 9.805505 3.646294 7.974192 7.894631 6.416016 8.727290 7.342539 8.969552 9.201332 7.117253 6.390655 5.923342 5.049674 4.746506 8.353361 7.123507 6.963112 2.408137 1.391713 2.798405 0.000000 2.729316 7.558522 8.606193 7.892186 8.665744 3.694345 6.159944 6.025483 4.291319 7.480362 6.310776 7.358538 8.011812 6.259812 5.430440 5.334708 4.352764 4.268196 7.496546 5.206061 4.920074 2.405591 2.790297 1.392565 2.422165 0.000000 1.759875 8.452826 9.529497 9.016569 9.765248 4.150443 7.464991 7.287558 5.662842 8.597564 7.339217 8.615742 9.061501 7.234441 6.376817 6.171527 5.159719 5.015975 8.486614 6.553689 6.209026 2.765748 2.403009 2.407892 1.392047 1.391492 0.000000 10.328241 4.271848 3.876592 2.299732 2.401888 6.336998 2.063092 3.314440 3.925098 2.165442 2.885538 1.087264 3.435711 3.229029 3.938541 4.385301 4.937900 5.103261 3.195285 2.656130 4.144070 6.981686 8.359442 6.544806 9.235608 7.631625 8.904469 0.000000 10.782627 5.851953 5.039128 3.940150 2.708978 7.258013 2.078589 2.676957 4.244353 2.184316 3.452660 1.089811 2.615592 4.360947 4.155165 5.538663 5.381082 5.958775 4.631091 3.302830 3.880387 7.768078 9.105916 7.239391 9.886293 8.197307 9.469878 1.771731 0.000000 10.653387 6.070100 4.600023 5.115353 2.790476 6.414298 4.155439 4.191406 5.780645 2.180783 2.776672 3.498801 1.093338 4.028543 2.921943 5.027793 4.200462 5.112858 4.795525 5.171206 5.206895 7.142809 8.206271 7.169037 9.175229 8.256043 9.185720 4.296112 3.678155 0.000000 9.853351 6.535536 5.483515 5.287408 3.354271 6.439432 2.963095 2.605473 4.531938 2.199427 2.936391 2.743877 1.089592 4.343000 2.790655 5.262480 4.082103 5.161233 5.270306 4.119514 3.705966 6.878235 8.020970 6.565879 8.790802 7.482046 8.538628 3.790306 2.764288 1.780555 0.000000 11.468153 6.513298 5.040835 5.009746 2.505817 7.530926 3.731649 3.816583 5.735246 2.135353 3.479952 2.792396 1.091282 4.702715 3.945105 5.909818 5.329048 6.174158 5.160671 4.992783 5.078090 8.183551 9.373258 7.961979 10.263820 8.989638 10.079454 3.614127 2.459463 1.774606 1.762814 0.000000 8.158821 5.766375 5.161511 5.149678 3.983166 4.532442 3.159830 2.927969 3.889822 2.672539 2.147142 3.445012 2.448910 3.383505 1.079198 3.828749 2.113231 3.353720 4.731795 3.720189 3.389503 4.941013 6.018427 4.807753 6.841061 5.799021 6.733653 4.279657 4.034881 2.507145 2.050209 3.510365 0.000000 8.121662 2.215849 3.565116 3.640542 5.108079 2.542141 5.205821 6.100401 5.219978 4.778472 3.424981 5.270090 5.982728 2.160841 3.829816 1.080086 3.368242 2.123240 2.641075 4.609458 6.051845 3.757219 4.810723 4.298555 6.053307 5.655400 6.397131 5.004881 6.349043 6.007271 6.304345 6.845090 4.908296 0.000000 11.620846 4.332897 2.453918 3.253495 0.963222 6.573683 4.410788 5.163759 6.261635 1.967129 2.688704 3.205156 2.595494 3.170131 3.826047 4.489534 4.981622 5.256454 3.051821 5.205300 6.173376 7.602804 8.781611 7.722397 9.923667 8.997763 10.008270 3.330039 3.575568 2.582417 3.641260 2.750564 4.109624 5.162551 0.000000 6.102265 5.955616 6.063274 6.106177 5.838941 2.690551 4.582295 4.423214 4.131930 4.652292 3.427283 5.258423 4.830368 3.880914 2.150016 3.386594 1.082432 2.149437 5.396495 4.403395 4.120403 2.766596 3.650141 2.944603 4.473963 3.912524 4.570590 5.822663 6.074010 4.727414 4.464977 5.911570 2.434605 4.262264 5.890820 0.000000 8.120526 4.229064 4.947749 3.227594 4.473450 4.869802 2.137061 3.237452 2.148871 3.713993 3.338688 2.842710 4.921614 3.238371 3.806106 3.589991 4.122533 3.988535 3.717640 1.078956 3.154024 5.179791 6.560015 4.485426 7.255715 5.453069 6.772319 2.556842 3.727569 5.655693 4.860746 5.503152 4.381181 4.063582 5.206336 4.863038 0.000000 6.846857 7.793779 7.897735 6.810169 6.465267 6.083352 3.134645 2.102215 2.153811 5.102556 4.950751 4.477621 5.107211 5.815888 4.238677 5.989851 4.482216 5.369653 6.980363 3.137506 1.079247 5.675965 6.731708 4.608133 6.888074 4.828384 6.028246 5.194811 4.757911 5.786918 4.215867 5.727795 3.855534 6.858875 7.055161 4.343984 4.166806 0.000000 4.888048 7.072977 8.033028 8.264094 8.969834 2.556469 7.953466 8.089480 6.883756 8.093400 6.586982 8.646453 8.635189 6.161027 5.789656 4.867545 4.414978 3.820153 7.300508 7.233892 7.447445 2.140126 1.082838 3.396474 2.159384 3.872945 3.393224 8.844785 9.635795 8.420397 8.455019 9.716873 6.419469 4.866213 8.911977 4.078225 7.220129 7.609489 0.000000 4.871031 5.637742 6.598974 5.771174 6.608398 2.718643 4.252435 4.422614 2.682731 5.488614 4.338055 5.339726 6.223815 4.246106 3.707126 3.505986 2.857067 2.689991 5.448790 3.261901 3.547511 2.166861 3.411616 1.083280 3.881608 2.141716 3.385305 5.537397 6.253492 6.557892 5.842529 7.171952 4.266297 3.970804 6.996161 2.919962 3.428446 3.902778 4.297268 0.000000 2.864584 9.120188 10.180316 10.069911 10.782635 4.514412 9.036875 8.923021 7.482401 9.719013 8.315966 10.017832 10.145280 8.075960 7.337362 6.848640 5.980575 5.677823 9.297595 8.203849 7.990131 3.392881 2.153287 3.880647 1.082271 3.400463 2.149981 10.293556 10.931754 10.057094 9.733349 11.217711 7.759244 6.923418 10.853499 5.351701 8.332735 7.858463 2.498991 4.963812 0.000000 2.869505 8.026324 9.057953 8.118838 8.884060 4.580814 6.017710 5.789743 3.958020 7.656965 6.646291 7.329575 8.163674 6.697676 5.806917 5.926547 4.914597 4.957531 7.894535 5.038825 4.564048 3.388201 3.872616 2.147789 3.402071 1.082329 2.151832 7.614368 8.084807 8.529826 7.550648 9.075558 6.072611 6.295057 9.312469 4.506436 5.366824 4.360690 4.955263 2.461315 4.292547 0.000000 C18H15ClF3N3O2 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3228214 0.0990999 0.0851056 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= 1196 RedAO= T EigKep= 1.10D-06 NBF= 1196 NBsUse= 1189 1.00D-06 EigRej= 9.49D-07 NBFU= 1189 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= 1320 1320 1320 1320 1320 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.79832806364 -1769.88763072328 -0.089302659637 -1769.88737007493 0.000260648345 -1769.88836382249 -0.000993747561 -1769.88840637414 -0.000042551641 -1769.88842122907 -0.000014854930 -1769.88842365678 -0.000002427711 -1769.88842372847 -0.000000071698 -1769.88842376119 -0.000000032712 -1769.88842376192 -0.000000000736 -1769.88842376205 -0.000000000128 -1769.88842376225 -0.000000000202 -1769.88842376 12 1.763369603661e+03 -9.578199271743e+03 3.335793562508e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242999777 LenY= 4241154255 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. PT60408.200S Thu Aug 26 18:16:12 2021 GINC-DEPAZ09 PAULAPLA 26-Aug-2021 0 Single Point mefentrifluconazole CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8884238 RMSD=4.475e-09 Dipole=0.5112191,0.2144697,-0.9684498 Quadrupole=-5.7232275,-0.4175494,6.1407769,6.8415775,1.3042058,-0.5345517 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.5458802712 1.0898144071 0.4697335738 0 2.6721817762 -3.1235117868 0.6182187817 0 4.096299543 -2.2954743778 -0.774823026 0 3.7551438459 -1.3430784765 1.1690026034 0 4.6882441276 0.3134088785 -0.8024371586 0 -1.5354329102 -1.683347272 -0.9909468024 0 2.119978738 2.1755784751 0.9776568999 0 1.5782732411 3.3070173198 0.4546245534 0 0.0377122463 2.1837428863 1.6749683866 0 3.477048015 1.06562718 -0.8325530067 0 2.2218315883 0.1912480666 -1.0153851548 0 3.4391639407 1.7062521827 0.5927928682 0 3.6095733587 2.1655268635 -1.898367808 0 2.0378800838 -1.1109496169 -0.4896081444 0 1.100828217 0.7963469188 -1.6000453434 0 0.7742663016 -1.7071119529 -0.5097514291 0 -0.1554454476 0.209410556 -1.6199975997 0 -0.3234067706 -1.0381872043 -1.0352039215 0 3.1448423187 -1.9526163968 0.1256619937 0 1.1799439522 1.5191322055 1.6924427898 0 0.3352290134 3.269151711 0.9070212228 0 -2.6729370615 -0.9677648988 -0.6473353201 0 -3.865814561 -1.3780096954 -1.2358106099 0 -2.6562777288 0.0645172986 0.2906402808 0 -5.058965544 -0.7506268071 -0.8899116224 0 -3.8497310913 0.6969294054 0.6296992356 0 -5.0406699555 0.28623528 0.0387305771 0 3.7469567519 0.952126029 1.3130019051 0 4.1372139865 2.5420620918 0.635628698 0 3.53789318 1.7434894661 -2.9044162259 0 2.8639435362 2.9516929571 -1.783518979 0 4.5950658613 2.6189571119 -1.7796182361 0 1.1930554381 1.7870143206 -2.0180659269 0 0.6191259082 -2.6923621518 -0.0952654005 0 4.8151707371 -0.1198747027 -1.6532911551 0 -1.0002933872 0.7308776385 -2.051232622 0 1.3740237103 0.581718373 2.1901713473 0 -0.3753680082 4.0494549925 0.6812960188 0 -3.8486363352 -2.1862833958 -1.9561828019 0 -1.7336101526 0.3913864456 0.7546838964 0 -5.9929747077 -1.0603856086 -1.3404531075 0 -3.8476084583 1.4992182927 1.356173437