Gaussian 16 GINC-DEPAZ21 PAULAPLA Optimization mefentrifluconazole CONF1 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-2615063/Gau-18367.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615063/" chk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/gas/CONF1/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 CONF1 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 1.7281 1.34 1.3347 1.3368 1.4036 0.9613 1.3572 1.3676 1.3363 1.4385 1.3397 1.3112 1.3095 1.3495 1.5326 1.5542 1.5331 1.4095 1.394 1.0874 1.09 1.0921 1.0877 1.0904 1.3918 1.5145 1.3803 1.0786 1.3842 1.0798 1.3819 1.0819 1.0793 1.0787 1.3896 1.3865 1.3853 1.0835 1.3851 1.0819 1.3859 1.081 1.3854 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 108.8657 119.4463 121.933 109.4957 127.865 102.8287 102.5547 113.3543 103.817 108.7947 108.4221 112.727 109.2983 125.956 116.9355 116.6658 113.0801 107.7403 108.7609 109.3666 109.942 107.7947 111.5138 113.4394 108.2167 108.3909 108.234 106.8239 119.8865 124.8159 115.2975 123.5273 119.5782 116.865 121.4438 121.0131 117.5383 118.8012 119.9213 121.2621 117.3894 123.0584 119.5167 105.704 105.3594 111.3613 108.555 112.3372 113.0325 110.3454 123.106 126.5481 114.7689 121.8565 123.3713 122.5135 117.0091 120.4291 119.447 121.7672 118.7847 119.9639 119.7394 120.2956 120.0585 119.5271 120.4131 119.6362 120.0659 120.2966 119.7993 119.7382 120.4625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73.5536 -169.0162 -52.7078 141.5702 -40.6125 -38.7349 143.7862 171.7952 0.719 -76.1576 162.8593 46.2737 93.1683 -27.8148 -144.4005 -0.8704 179.3657 -171.2712 8.9648 -0.3612 178.9956 0.5978 -179.6483 -0.1398 -179.4855 34.1517 -153.7725 -80.5573 91.5185 158.2997 -29.6245 -160.6176 -40.5605 77.6124 -39.8073 80.2498 -161.5773 83.4284 -156.5145 -38.3416 74.3284 -162.9519 -44.606 -52.2944 70.4254 -171.2287 -172.9371 -50.2174 68.1285 168.8366 -11.2804 -3.2582 176.6248 -169.6288 8.3324 3.1975 -178.8413 0.2138 -178.9706 -179.68 1.1357 175.5447 -66.1014 57.1639 -4.5675 113.7864 -122.9483 0.0361 178.6287 -177.9762 0.6163 -178.9637 3.1385 0.2479 -177.6499 178.9904 -3.2367 0.4174 178.1903 -177.6659 2.7276 -0.2709 -179.8774 177.3426 -2.2743 -0.1919 -179.8088 0.3676 179.9562 179.9859 -0.4256 0.5555 -179.8657 -179.8297 -0.251 179.9573 -0.0033 0.3724 -179.5882 179.5793 -0.4602 0.0015 179.9621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2726.9338310771 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= 1.05D-06 NBF= 692 NBsUse= 688 1.00D-06 EigRej= 8.43D-07 NBFU= 688 Berny optimization. local minimum Step number 21 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00336 0.00407 0.00623 0.01080 0.01093 0.01252 0.01642 0.01846 0.02236 0.02238 0.02244 0.02249 0.02260 0.02271 0.02276 0.02278 0.02280 0.02280 0.02284 0.02286 0.02321 0.02338 0.02503 0.02582 0.02607 0.02664 0.03885 0.04666 0.04762 0.05239 0.05308 0.05526 0.05815 0.05906 0.06577 0.07120 0.08471 0.09695 0.10667 0.12173 0.13521 0.15391 0.15815 0.15956 0.15993 0.15999 0.16000 0.16004 0.16011 0.16015 0.16066 0.16114 0.16341 0.16552 0.18294 0.19788 0.20970 0.22002 0.22387 0.23147 0.23528 0.23594 0.23983 0.24525 0.24810 0.24964 0.25002 0.25245 0.26072 0.26230 0.27617 0.28207 0.28467 0.29972 0.30771 0.31687 0.32901 0.34586 0.34770 0.34802 0.35145 0.35361 0.35601 0.35751 0.35782 0.35865 0.35870 0.36056 0.36118 0.36209 0.36274 0.37480 0.40262 0.41171 0.43242 0.43274 0.43745 0.44231 0.45496 0.46547 0.47680 0.47733 0.47880 0.48057 0.48285 0.48632 0.48935 0.49936 0.52184 0.54083 0.55057 0.55164 0.55317 0.57377 0.57788 0.60252 0.62338 0.66282 0.85807 -7.39173153e-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 3.32577 2.56114 2.55939 2.55789 2.69489 1.82022 2.59601 2.62138 2.56830 2.74411 2.55323 2.50078 2.49750 2.57469 2.91135 2.95397 2.90515 2.67661 2.64858 2.05466 2.05943 2.06611 2.05902 2.06224 2.64049 2.87354 2.62070 2.03939 2.62433 2.04109 2.62298 2.04550 2.03894 2.03948 2.63607 2.63029 2.63142 2.04712 2.63014 2.04626 2.62971 2.04530 2.63043 2.04519 1.90764 2.08171 2.12832 1.90791 2.23359 1.79157 1.79192 1.97693 1.79008 1.89524 1.89772 1.97577 1.91885 2.19386 2.04447 2.03521 1.97809 1.88158 1.90029 1.88901 1.91211 1.90132 1.93488 1.96516 1.87521 1.90773 1.89625 1.88249 2.09940 2.17072 2.01306 2.15055 2.08238 2.04912 2.11155 2.11018 2.06118 2.07599 2.10461 2.10189 2.04766 2.14417 2.09057 1.84202 1.84029 1.95125 1.88574 1.96320 1.97241 1.92836 2.14244 2.21238 2.00492 2.12499 2.15326 2.13934 2.03325 2.10908 2.08241 2.11927 2.08147 2.09063 2.08032 2.11223 2.08979 2.09263 2.10073 2.08323 2.10290 2.09705 2.08650 2.08551 2.11117 1.11386 -3.12729 -1.09685 2.41424 -0.77008 -0.61671 2.58366 2.99322 0.01353 -1.29862 2.89426 0.83408 1.64877 -0.44154 -2.50172 -0.01294 3.12428 -2.98012 0.15710 -0.01026 3.12496 0.00616 -3.13084 0.00287 -3.13224 0.60589 -2.69011 -1.37191 1.61527 2.77337 -0.52264 -2.81993 -0.73387 1.33715 -0.72211 1.36395 -2.84821 1.44985 -2.74728 -0.67625 1.29419 -2.84564 -0.77541 -0.91719 1.22617 -2.98680 -3.04330 -0.89995 1.17028 2.93528 -0.20302 -0.05263 3.09226 -2.94491 0.14417 0.05652 -3.13758 -0.00639 -3.12187 3.13219 0.01671 3.07769 -1.13656 1.00467 -0.06075 2.00819 -2.13377 0.00020 3.10180 -3.08982 0.01178 -3.11748 0.06548 -0.00128 -3.10151 3.12330 -0.06204 0.02163 3.11948 -3.09037 0.06135 -0.01004 -3.14151 3.08711 -0.05107 0.00320 -3.13498 0.00847 -3.14125 3.14016 -0.00955 0.00515 3.14157 -3.13992 -0.00350 -3.14063 -0.00017 0.00912 -3.13360 3.13377 -0.00669 -0.00266 3.14006 -0.00001 0.00001 -0.00009 0.00005 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00003 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 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-0.00009 -0.00003 -0.00005 -0.00006 -0.00033 -0.00031 -0.00030 -0.00031 -0.00029 -0.00028 -0.00032 -0.00030 -0.00030 -0.00009 -0.00004 -0.00003 0.00002 0.00005 0.00006 -0.00000 0.00001 0.00005 0.00005 0.00000 0.00000 0.00003 0.00006 0.00009 0.00008 0.00011 0.00014 0.00003 0.00002 0.00002 0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00005 0.00003 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00004 0.00005 -0.00026 0.00011 0.00000 0.00000 -0.00002 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00002 0.00003 0.00003 -0.00003 -0.00008 -0.00003 0.00002 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00007 -0.00001 -0.00000 -0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00005 -0.00000 -0.00009 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 -0.00005 0.00004 0.00004 -0.00002 0.00000 -0.00000 0.00006 -0.00003 0.00008 -0.00004 -0.00003 -0.00005 0.00002 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00004 -0.00000 -0.00003 0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00002 -0.00001 0.00007 -0.00008 -0.00008 0.00005 0.00004 0.00001 0.00001 0.00004 -0.00006 0.00003 -0.00000 -0.00003 0.00003 -0.00003 -0.00001 -0.00001 0.00008 -0.00008 0.00001 0.00003 -0.00004 0.00003 -0.00005 0.00002 0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00004 0.00050 0.00042 0.00045 -0.00028 -0.00040 0.00013 0.00017 -0.00020 0.00004 0.00046 0.00049 0.00052 0.00018 0.00021 0.00024 -0.00009 0.00012 0.00015 0.00037 0.00003 -0.00003 0.00010 -0.00012 -0.00008 -0.00002 0.00013 -0.00002 0.00021 0.00007 0.00016 0.00002 -0.00005 -0.00008 -0.00018 -0.00012 -0.00014 -0.00024 -0.00007 -0.00010 -0.00019 -0.00030 -0.00031 -0.00031 -0.00031 -0.00032 -0.00033 -0.00031 -0.00032 -0.00032 -0.00020 -0.00029 -0.00006 -0.00015 0.00012 0.00022 -0.00001 0.00009 0.00007 0.00000 0.00015 0.00009 0.00026 0.00031 0.00041 0.00017 0.00022 0.00032 0.00007 0.00013 -0.00002 0.00003 -0.00012 -0.00001 -0.00006 0.00006 0.00006 -0.00006 -0.00000 -0.00012 0.00003 -0.00001 -0.00001 -0.00005 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00003 0.00004 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 0.00002 0.00001 3.32573 2.56119 2.55913 2.55800 2.69489 1.82023 2.59599 2.62137 2.56834 2.74409 2.55324 2.50077 2.49752 2.57473 2.91138 2.95393 2.90508 2.67658 2.64861 2.05466 2.05945 2.06612 2.05903 2.06224 2.64047 2.87362 2.62069 2.03939 2.62431 2.04109 2.62300 2.04551 2.03893 2.03948 2.63606 2.63028 2.63142 2.04712 2.63013 2.04626 2.62971 2.04530 2.63042 2.04520 1.90763 2.08175 2.12837 1.90791 2.23351 1.79155 1.79189 1.97691 1.79005 1.89525 1.89767 1.97581 1.91889 2.19385 2.04447 2.03521 1.97815 1.88155 1.90037 1.88897 1.91208 1.90128 1.93489 1.96514 1.87521 1.90773 1.89625 1.88249 2.09942 2.17073 2.01304 2.15053 2.08237 2.04916 2.11155 2.11015 2.06120 2.07600 2.10463 2.10185 2.04768 2.14415 2.09056 1.84209 1.84021 1.95116 1.88578 1.96324 1.97241 1.92837 2.14248 2.21232 2.00495 2.12499 2.15323 2.13937 2.03323 2.10907 2.08241 2.11935 2.08139 2.09064 2.08034 2.11219 2.08982 2.09258 2.10075 2.08325 2.10286 2.09706 2.08652 2.08553 2.11113 1.11436 -3.12687 -1.09640 2.41396 -0.77049 -0.61658 2.58383 2.99302 0.01357 -1.29817 2.89475 0.83459 1.64894 -0.44133 -2.50148 -0.01303 3.12440 -2.97997 0.15746 -0.01024 3.12493 0.00626 -3.13097 0.00279 -3.13226 0.60602 -2.69013 -1.37170 1.61534 2.77353 -0.52262 -2.81998 -0.73395 1.33697 -0.72222 1.36381 -2.84845 1.44978 -2.74737 -0.67645 1.29389 -2.84595 -0.77573 -0.91751 1.22584 -2.98712 -3.04362 -0.90027 1.16995 2.93508 -0.20331 -0.05269 3.09211 -2.94479 0.14439 0.05651 -3.13749 -0.00632 -3.12186 3.13235 0.01680 3.07795 -1.13624 1.00507 -0.06058 2.00841 -2.13346 0.00027 3.10193 -3.08984 0.01182 -3.11760 0.06547 -0.00134 -3.10146 3.12335 -0.06210 0.02163 3.11935 -3.09034 0.06134 -0.01005 -3.14156 3.08710 -0.05109 0.00322 -3.13496 0.00847 -3.14128 3.14020 -0.00954 0.00512 3.14154 -3.13994 -0.00352 -3.14064 -0.00017 0.00913 -3.13358 3.13380 -0.00667 -0.00264 3.14007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000009 0.001264 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.424351e-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 1.3553 1.3544 1.3536 1.4261 0.9632 1.3738 1.3872 1.3591 1.4521 1.3511 1.3234 1.3216 1.3625 1.5406 1.5632 1.5373 1.4164 1.4016 1.0873 1.0898 1.0933 1.0896 1.0913 1.3973 1.5206 1.3868 1.0792 1.3887 1.0801 1.388 1.0824 1.079 1.0792 1.3949 1.3919 1.3925 1.0833 1.3918 1.0828 1.3916 1.0823 1.392 1.0823 -DE/DX = 0.0|-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 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 26 109.2994 119.2733 121.944 109.3153 127.9755 102.6492 102.6693 113.2699 102.5641 108.5893 108.7314 113.2035 109.942 125.6992 117.1392 116.6092 113.3361 107.8064 108.8784 108.2321 109.5561 108.9378 110.8602 112.5954 107.4415 109.3049 108.6471 107.8586 120.2865 124.3733 115.3399 123.2175 119.3116 117.4061 120.9827 120.9043 118.0967 118.9455 120.5852 120.4294 117.3223 122.8517 119.7811 105.5397 105.4406 111.7982 108.0448 112.4833 113.0105 110.4868 122.7527 126.7599 114.8733 121.753 123.3727 122.5749 116.4968 120.8414 119.3134 121.4249 119.2592 119.7845 119.1933 121.0218 119.7364 119.899 120.363 119.3601 120.4872 120.152 119.5477 119.4911 120.9612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 63.8196 -179.1805 -62.8449 138.3259 -44.1226 -35.3347 148.0328 171.499 0.7754 -74.4057 165.8288 47.7892 94.4674 -25.2981 -143.3377 -0.7414 179.008 -170.7485 9.0009 -0.5881 179.047 0.3529 -179.384 0.1643 -179.4642 34.7151 -154.1321 -78.6046 92.5481 158.9023 -29.945 -161.57 -42.0479 76.613 -41.3736 78.1485 -163.1906 83.0704 -157.4074 -38.7465 74.1517 -163.0429 -44.4279 -52.5512 70.2542 -171.1307 -174.3685 -51.5632 67.0519 168.179 -11.6321 -3.0155 177.1735 -168.7311 8.2603 3.2386 -179.77 -0.366 -178.8697 179.4615 0.9577 176.3387 -65.1198 57.5632 -3.4808 115.0607 -122.2563 0.0114 177.7201 -177.0336 0.6751 -178.6182 3.7517 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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|-DE/DX = 0.0 1 Grimme-D3 -0.0542217518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 10.162785 1.355299 1.354373 1.353578 2.894354 4.819156 4.338079 5.497993 5.400697 3.184055 2.598162 3.700413 4.612095 1.520613 3.835724 2.466452 4.314349 3.769967 0.000000 7.833060 4.993488 5.399003 3.885812 4.470621 4.983313 1.351110 2.210741 1.321621 3.443579 3.190875 2.519655 4.383631 3.523870 3.371770 3.927811 3.804219 4.030395 4.286055 0.000000 7.229930 6.812694 6.924406 5.747920 5.532483 5.624721 2.094301 1.323358 1.362469 4.213532 4.090304 3.489363 4.451092 4.903086 3.603960 5.193405 3.999170 4.771501 5.981190 2.095915 0.000000 4.525613 5.900938 6.899371 6.690480 7.473106 1.387175 5.957624 6.128818 4.762147 6.479787 5.043256 6.785703 7.130744 4.715599 4.272803 3.528453 2.943832 2.382239 5.951016 5.148417 5.424121 0.000000 4.026408 6.217778 7.231848 6.622536 7.429072 2.440038 5.266766 5.335867 3.696918 6.314722 5.051010 6.319641 6.961399 4.901385 4.268565 3.943138 3.149887 2.900915 6.143800 4.335535 4.427257 1.394948 0.000000 4.022755 7.016886 8.028020 7.991729 8.729852 2.363144 7.304282 7.378333 6.033197 7.748672 6.289929 8.137208 8.298319 5.956554 5.433040 4.708237 4.052932 3.564022 7.164865 6.513696 6.620869 1.391891 2.423639 0.000000 2.729347 7.558369 8.605902 7.892008 8.664868 3.694328 6.159224 6.024742 4.291017 7.479456 6.309898 7.357844 8.010813 6.259425 5.429299 5.334693 4.351736 4.267891 7.496230 5.205576 4.919539 2.405595 1.392487 2.790352 0.000000 2.728892 8.227110 9.285390 9.071044 9.804729 3.646471 7.973584 7.893838 6.415953 8.726409 7.341748 8.968986 9.200077 7.117107 6.389432 5.923568 5.048479 4.746214 8.353516 7.123314 6.962597 2.408132 2.798416 1.391808 2.422209 0.000000 1.759923 8.453066 9.529312 9.016626 9.764318 4.150486 7.464213 7.286603 5.662549 8.596540 7.338271 8.615001 9.060185 7.234130 6.375477 6.171616 5.158473 5.015621 8.486518 6.553285 6.208307 2.765702 2.407864 2.403006 1.391581 1.391963 0.000000 10.327649 4.271865 3.877149 2.299781 2.401860 6.337296 2.063121 3.314392 3.925193 2.165452 2.885677 1.087277 3.435745 3.229375 3.938568 4.385710 4.938080 5.103633 3.195471 2.656264 4.144070 6.981867 6.544715 8.359481 7.631203 9.235474 8.904125 0.000000 10.781318 5.851953 5.039670 3.940103 2.709169 7.258212 2.078563 2.676759 4.244266 2.184409 3.452744 1.089805 2.615705 4.361195 4.155148 5.538939 5.381194 5.959036 4.631243 3.302834 3.880204 7.767997 7.239100 9.105484 8.196507 9.885548 9.468969 1.771710 0.000000 10.651304 6.069916 4.600057 5.114906 2.790526 6.414059 4.155463 4.191573 5.780769 2.180793 2.776510 3.498836 1.093339 4.028301 2.921841 5.027424 4.200311 5.112578 4.795383 5.171216 5.207102 7.142094 7.168307 8.204954 8.254729 9.173556 9.184024 4.296136 3.678301 0.000000 9.851643 6.535616 5.483837 5.287228 3.354267 6.439826 2.963321 2.605823 4.532333 2.199502 2.936562 2.743928 1.089589 4.343244 2.790959 5.262760 4.082500 5.161614 5.270442 4.119795 3.706398 6.878144 6.565728 8.020245 7.481214 8.789643 8.537411 3.790366 2.764236 1.780524 0.000000 11.466547 6.513146 5.040903 5.009378 2.505786 7.531011 3.731979 3.816986 5.735628 2.135424 3.479964 2.792599 1.091290 4.702690 3.945200 5.909767 5.329185 6.174232 5.160584 4.993097 5.078511 8.183278 7.961682 9.372431 8.988780 10.262657 10.078263 3.614233 2.459798 1.774625 1.762785 0.000000 8.156479 5.766326 5.161888 5.149369 3.983249 4.532416 3.159379 2.927694 3.889465 2.672555 2.147106 3.444775 2.449159 3.383539 1.079201 3.828721 2.113225 3.353693 4.731832 3.719704 3.389263 4.940278 4.806798 6.017125 5.797373 6.839287 6.731711 4.279478 4.034660 2.507430 2.050522 3.510626 0.000000 8.122245 2.215893 3.564924 3.640813 5.107896 2.542100 5.206245 6.100956 5.220884 4.778504 3.425024 5.270449 5.982716 2.160853 3.829800 1.080097 3.368194 2.123219 2.641098 4.610106 6.052636 3.757528 4.298714 4.811261 5.655649 6.053989 6.397622 5.005371 6.349390 6.006940 6.304647 6.845070 4.908276 0.000000 11.620022 4.333655 2.454912 3.253675 0.963221 6.574151 4.410851 5.163733 6.261991 1.967094 2.689070 3.205169 2.594901 3.170635 3.826255 4.489944 4.981936 5.256859 3.052561 5.205610 6.173548 7.602959 7.722338 8.781491 8.997287 9.923315 10.007723 3.330230 3.575442 2.581916 3.640784 2.749617 4.109844 5.163103 0.000000 6.100309 5.955585 6.063424 6.106015 5.838850 2.690622 4.582175 4.423360 4.132081 4.652252 3.427216 5.258369 4.830436 3.880933 2.150005 3.386630 1.082434 2.149455 5.396501 4.403263 4.120713 2.765795 2.943735 3.648752 3.911075 4.472217 4.568788 5.822675 6.073933 4.727288 4.465278 5.911670 2.434491 4.262265 5.891077 0.000000 8.120180 4.228953 4.948168 3.227877 4.473395 4.869938 2.137060 3.237447 2.148865 3.713959 3.338640 2.842805 4.921687 3.238639 3.805888 3.590442 4.122458 3.988811 3.717734 1.078959 3.153994 5.179933 4.485239 6.560147 5.452676 7.255746 6.772135 2.557046 3.727657 5.655601 4.860954 5.503391 4.380632 4.064112 5.206721 4.862723 0.000000 6.845373 7.793990 7.898359 6.810312 6.465381 6.084294 3.134612 2.102210 2.153793 5.102724 4.951071 4.477583 5.107548 5.816489 4.239101 5.990732 4.482963 5.370620 6.980692 3.137475 1.079247 5.676525 4.608536 6.731707 4.827929 6.887512 6.027479 5.194794 4.757681 5.787188 4.216320 5.728231 3.855420 6.859752 7.055319 4.344497 4.166780 0.000000 4.871098 5.636987 6.598547 5.770747 6.607846 2.718387 4.252376 4.422937 2.683335 5.488225 4.337543 5.339544 6.223658 4.245673 3.706653 3.505736 2.856651 2.689751 5.448198 3.261868 3.548195 2.166830 1.083291 3.411567 2.141752 3.881632 3.385374 5.537223 6.253345 6.557437 5.842747 7.171926 4.265642 3.970513 6.996047 2.919503 3.428065 3.903762 0.000000 4.888092 7.073838 8.033223 8.264625 8.969465 2.556751 7.953354 8.089300 6.884207 8.092987 6.586630 8.646364 8.634435 6.161147 5.788952 4.867898 4.414194 3.820007 7.300948 7.234139 7.447568 2.140135 3.396548 1.082834 3.872998 2.159414 3.393175 8.845064 9.635574 8.419208 8.454431 9.716162 6.418436 4.866944 8.912103 4.077119 7.220483 7.609640 4.297256 0.000000 2.869420 8.026050 9.057663 8.118599 8.883183 4.580817 6.016932 5.788930 3.957518 7.656062 6.645424 7.328833 8.162730 6.697295 5.805830 5.926552 4.913700 4.957310 7.894159 5.038224 4.563359 3.388251 2.147781 3.872666 1.082324 3.402063 2.151874 7.613869 8.083960 8.528602 7.549858 9.074775 6.070974 6.295290 9.311951 4.505150 5.366329 4.360053 2.461492 4.955311 0.000000 2.864673 9.120949 10.180322 10.070271 10.781776 4.514586 9.036178 8.922063 7.482273 9.718017 8.315098 10.017181 10.143802 8.075808 7.336015 6.848877 5.979288 5.677491 9.297822 8.203628 7.989469 3.392850 3.880657 2.153342 3.400534 1.082270 2.149946 10.293400 10.930887 10.055165 9.731932 11.216307 7.757295 6.924181 10.853049 5.349851 8.332804 7.857699 4.963836 2.498954 4.292562 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3227902 0.0991119 0.0851120 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. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2697.5463589868 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 -0.0529311974 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2695.5408140778 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 -0.0536985356 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2703.5514455328 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 -0.0530166640 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2706.0865667234 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 -0.0527060071 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2698.0124948661 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 -0.0529189174 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2701.1892074677 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 -0.0535403066 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2720.5023645177 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 -0.0552072639 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2707.5650652329 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 -0.0537750574 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2708.0973098587 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 -0.0539758822 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2710.5303224124 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 -0.0541949601 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2708.4918028545 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 -0.0540778654 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2709.8074435229 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 -0.0542112070 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2709.3428869071 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 -0.0541861538 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2709.1292275747 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 -0.0541660447 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2709.1264413070 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 -0.0541606441 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2709.1533826061 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 -0.0541617855 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2709.1623220138 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 -0.0541614185 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2709.1751751103 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 -0.0541596833 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2709.2014388555 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 -0.0541584901 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2709.2138860697 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 -0.0541569909 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= 9.17D-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 -1769.20244854030 -1769.42597376519 -0.223525224892 -1769.74276842608 -0.316794660887 -1769.77090922870 -0.028140802623 -1769.78841970657 -0.017510477864 -1769.78925027595 -0.000830569386 -1769.78938943087 -0.000139154916 -1769.78940438600 -0.000014955132 -1769.78940518436 -0.000000798358 -1769.78940528677 -0.000000102415 -1769.78940530806 -0.000000021289 -1769.78940530915 -0.000000001082 -1769.78940530951 -0.000000000360 -1769.78940530970 -0.000000000191 -1769.78940530962 0.000000000082 -1769.78940530960 0.000000000015 -1769.78940531 16 1.764594632846e+03 -9.614095551468e+03 3.352831903986e+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. -5.02278450e-01 1.52838236e-01 1.05360064e+00 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 -0.012995459 0.006410155 0.001692328 -0.004405939 -0.012765189 0.008488565 0.011778148 -0.003966003 -0.010245372 0.007228471 0.011315378 0.008691287 0.011310233 -0.005060438 0.002779352 0.001245508 -0.012426245 0.000604747 0.010648644 -0.004338329 0.003835204 0.003945544 0.012927492 -0.013949301 -0.013718735 -0.002488482 0.006202350 -0.007902934 0.005544031 -0.002557428 0.002104258 -0.000606632 -0.001980423 0.008444203 0.001284692 0.003678628 0.000731495 0.003634304 -0.004797818 -0.001501342 0.000389093 -0.000183811 -0.001213121 0.003497843 -0.004805418 -0.000393069 -0.004982095 0.002132826 -0.002985170 0.002339881 -0.003884691 0.005567100 0.003326193 -0.000050369 -0.009018123 0.004294620 -0.004129496 0.003990437 -0.011714350 0.011980981 -0.014294230 0.009965077 -0.003720675 -0.006801623 0.003659938 -0.000572929 0.004093958 0.002666264 0.003240028 -0.000474276 -0.004767968 -0.002237636 0.000670776 0.004681407 0.002989912 -0.003811899 -0.003167011 -0.002651662 0.005713103 -0.002751175 -0.000573617 0.000266685 -0.002698190 -0.000526613 0.000146366 0.000067522 -0.000956638 0.000194468 -0.001784266 -0.000331816 -0.001463819 0.000261534 0.001266935 0.001543949 -0.000293262 0.001143922 0.000365667 0.000534238 0.000450340 0.000316304 -0.000185110 0.000359219 0.001159426 -0.002058891 -0.000694156 -0.001051302 -0.000641562 0.000706055 0.000513343 -0.000016681 -0.000502435 -0.000389054 0.000363311 -0.000322801 0.000849544 -0.000687082 -0.000612141 0.001373148 -0.000649790 -0.000270108 -0.000593516 0.000959174 0.000539894 -0.001187167 -0.000073391 -0.000225219 0.014294230 0.005211578 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1769.79381717487 -1769.79383340575 -0.000016230873 -1769.79383340988 -0.000000004135 -1769.79383354134 -0.000000131455 -1769.79383354866 -0.000000007321 -1769.79383355090 -0.000000002245 -1769.79383355101 -0.000000000108 -1769.79383355103 -0.000000000015 -1769.79383355107 -0.000000000045 -1769.79383355104 0.000000000030 -1769.79383355 10 1.763831800204e+03 -9.577994841560e+03 3.335209478727e+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) PT246830.900S Thu Aug 26 11:40:45 2021 -4.62717411e-01 7.18783680e-02 1.03436293e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1769.7938336 4.967E-9 1.691E-5 -6.8638336,0.555608,6.3082256,6.7200749,-0.1007304,0.6602384 C01 [X(C18H15Cl1F3N3O2)] 0.4380348 0.1096594 -1.0417682 0.000012913 -0.000008229 -0.000002405 -0.000010098 -0.000004546 0.000012503 -0.000062918 0.000032177 0.000049479 0.000016872 0.000015749 0.000043359 -0.000002617 0.000000595 -0.000001093 0.000005508 0.000010334 -0.000003684 0.000029743 0.000003656 -0.000007266 -0.000011882 0.000016489 0.000000635 -0.000015145 0.000000319 0.000020055 0.000006829 0.000033806 -0.000007095 0.000010616 -0.000016049 0.000000088 -0.000023132 -0.000016475 0.000002442 0.000001542 -0.000007185 0.000006885 -0.000034910 0.000006848 -0.000014490 -0.000013963 0.000001400 0.000004841 0.000002609 0.000004811 -0.000000369 0.000015047 0.000009427 -0.000004010 -0.000006364 -0.000010992 0.000009491 0.000066313 -0.000043236 -0.000098619 0.000012762 -0.000020578 -0.000000309 -0.000001339 0.000000793 -0.000023952 -0.000005131 0.000005725 0.000001594 0.000000250 -0.000005873 -0.000005270 0.000006395 0.000000510 0.000006522 0.000002095 -0.000012236 -0.000007849 0.000015113 0.000004680 0.000005046 -0.000017657 0.000004660 0.000002416 -0.000001270 0.000001557 -0.000003617 0.000006806 -0.000001057 -0.000002044 0.000005018 0.000001014 0.000001333 -0.000004540 -0.000003116 0.000004198 -0.000000283 -0.000001172 0.000002339 0.000003525 -0.000002191 -0.000001020 0.000004680 -0.000000010 0.000002793 0.000000901 0.000001061 -0.000001712 -0.000001232 -0.000005917 -0.000002153 -0.000003874 0.000006948 0.000001953 -0.000000323 -0.000001474 0.000001887 -0.000008430 0.000001782 0.000006900 -0.000004024 -0.000000102 0.000000286 0.000002883 -0.000000402 0.000002120 0.000000713 -0.000003501 -0.000002211 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-DEPAZ21 PAULAPLA Optimization mefentrifluconazole CONF1 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 CONF1 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/CONF1/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 1.3553 1.3544 1.3536 1.4261 0.9632 1.3738 1.3872 1.3591 1.4521 1.3511 1.3234 1.3216 1.3625 1.5406 1.5632 1.5373 1.4164 1.4016 1.0873 1.0898 1.0933 1.0896 1.0913 1.3973 1.5206 1.3868 1.0792 1.3887 1.0801 1.388 1.0824 1.079 1.0792 1.3949 1.3919 1.3925 1.0833 1.3918 1.0828 1.3916 1.0823 1.392 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 26 109.2994 119.2733 121.944 109.3153 127.9755 102.6492 102.6693 113.2699 102.5641 108.5893 108.7314 113.2035 109.942 125.6992 117.1392 116.6092 113.3361 107.8064 108.8784 108.2321 109.5561 108.9378 110.8602 112.5954 107.4415 109.3049 108.6471 107.8586 120.2865 124.3733 115.3399 123.2175 119.3116 117.4061 120.9827 120.9043 118.0967 118.9455 120.5852 120.4294 117.3223 122.8517 119.7811 105.5397 105.4406 111.7982 108.0448 112.4833 113.0105 110.4868 122.7527 126.7599 114.8733 121.753 123.3727 122.5749 116.4968 120.8414 119.3134 121.4249 119.2592 119.7845 119.1933 121.0218 119.7364 119.899 120.363 119.3601 120.4872 120.152 119.5477 119.4911 120.9612 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 63.8196 -179.1805 -62.8449 138.3259 -44.1226 -35.3347 148.0328 171.499 0.7754 -74.4057 165.8288 47.7892 94.4674 -25.2981 -143.3377 -0.7414 179.008 -170.7485 9.0009 -0.5881 179.047 0.3529 -179.384 0.1643 -179.4642 34.7151 -154.1321 -78.6046 92.5481 158.9023 -29.945 -161.57 -42.0479 76.613 -41.3736 78.1485 -163.1906 83.0704 -157.4074 -38.7465 74.1517 -163.0429 -44.4279 -52.5512 70.2542 -171.1307 -174.3685 -51.5632 67.0519 168.179 -11.6321 -3.0155 177.1735 -168.7311 8.2603 3.2386 -179.77 -0.366 -178.8697 179.4615 0.9577 176.3387 -65.1198 57.5632 -3.4808 115.0607 -122.2563 0.0114 177.7201 -177.0336 0.6751 -178.6182 3.7517 -0.0735 -177.7036 178.9516 -3.5547 1.2393 178.7329 -177.0651 3.5149 -0.5754 -179.9954 176.8784 -2.9261 0.1834 -179.621 0.4855 -179.9801 179.9181 -0.5474 0.2951 179.9985 -179.9041 -0.2007 -179.9451 -0.01 0.5226 -179.5422 179.5519 -0.3833 -0.1526 179.9123 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.01162 0.01634 0.01730 0.01762 0.01821 0.01860 0.02013 0.02079 0.02152 0.02350 0.02436 0.02471 0.02504 0.02649 0.02695 0.02861 0.02932 0.02974 0.03497 0.03678 0.04104 0.04408 0.04515 0.04731 0.05002 0.05702 0.05855 0.06494 0.07017 0.07320 0.08118 0.08521 0.10899 0.10912 0.11356 0.11405 0.11647 0.11663 0.11783 0.11974 0.12297 0.12361 0.12405 0.12714 0.13003 0.14560 0.14845 0.15953 0.16062 0.17221 0.17531 0.17766 0.18026 0.18366 0.19254 0.19370 0.19562 0.20326 0.21558 0.22050 0.22381 0.23249 0.23703 0.23857 0.24656 0.25255 0.25594 0.25938 0.26526 0.27797 0.28449 0.29769 0.31728 0.32190 0.32559 0.33221 0.33386 0.33917 0.34170 0.34297 0.34680 0.35285 0.35586 0.35915 0.35951 0.36172 0.36214 0.36362 0.36461 0.36667 0.37031 0.37094 0.37256 0.38669 0.41043 0.41133 0.41542 0.43023 0.45190 0.46217 0.46345 0.46713 0.47045 0.48150 0.49206 0.50025 0.50981 0.51394 0.52687 0.53555 0.55584 0.59812 0.87562 Angle between quadratic step and forces= 71.28 degrees. 1 2 0.00035094 0.00000007 0.00000005 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 3.32577 2.56114 2.55939 2.55789 2.69489 1.82022 2.59601 2.62138 2.56830 2.74411 2.55323 2.50078 2.49750 2.57469 2.91135 2.95397 2.90515 2.67661 2.64858 2.05466 2.05943 2.06611 2.05902 2.06224 2.64049 2.87354 2.62070 2.03939 2.62433 2.04109 2.62298 2.04550 2.03894 2.03948 2.63607 2.63029 2.63142 2.04712 2.63014 2.04626 2.62971 2.04530 2.63043 2.04519 1.90764 2.08171 2.12832 1.90791 2.23359 1.79157 1.79192 1.97693 1.79008 1.89524 1.89772 1.97577 1.91885 2.19386 2.04447 2.03521 1.97809 1.88158 1.90029 1.88901 1.91211 1.90132 1.93488 1.96516 1.87521 1.90773 1.89625 1.88249 2.09940 2.17072 2.01306 2.15055 2.08238 2.04912 2.11155 2.11018 2.06118 2.07599 2.10461 2.10189 2.04766 2.14417 2.09057 1.84202 1.84029 1.95125 1.88574 1.96320 1.97241 1.92836 2.14244 2.21238 2.00492 2.12499 2.15326 2.13934 2.03325 2.10908 2.08241 2.11927 2.08147 2.09063 2.08032 2.11223 2.08979 2.09263 2.10073 2.08323 2.10290 2.09705 2.08650 2.08551 2.11117 1.11386 -3.12729 -1.09685 2.41424 -0.77008 -0.61671 2.58366 2.99322 0.01353 -1.29862 2.89426 0.83408 1.64877 -0.44154 -2.50172 -0.01294 3.12428 -2.98012 0.15710 -0.01026 3.12496 0.00616 -3.13084 0.00287 -3.13224 0.60589 -2.69011 -1.37191 1.61527 2.77337 -0.52264 -2.81993 -0.73387 1.33715 -0.72211 1.36395 -2.84821 1.44985 -2.74728 -0.67625 1.29419 -2.84564 -0.77541 -0.91719 1.22617 -2.98680 -3.04330 -0.89995 1.17028 2.93528 -0.20302 -0.05263 3.09226 -2.94491 0.14417 0.05652 -3.13758 -0.00639 -3.12187 3.13219 0.01671 3.07769 -1.13656 1.00467 -0.06075 2.00819 -2.13377 0.00020 3.10180 -3.08982 0.01178 -3.11748 0.06548 -0.00128 -3.10151 3.12330 -0.06204 0.02163 3.11948 -3.09037 0.06135 -0.01004 -3.14151 3.08711 -0.05107 0.00320 -3.13498 0.00847 -3.14125 3.14016 -0.00955 0.00515 3.14157 -3.13992 -0.00350 -3.14063 -0.00017 0.00912 -3.13360 3.13377 -0.00669 -0.00266 3.14006 -0.00001 0.00001 -0.00009 0.00005 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00003 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00009 -0.00035 0.00020 0.00001 0.00000 -0.00004 -0.00003 0.00005 -0.00005 0.00002 -0.00001 0.00002 0.00004 0.00004 -0.00007 -0.00010 -0.00002 0.00002 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00003 0.00008 -0.00001 -0.00000 -0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00008 0.00011 -0.00001 -0.00012 0.00000 -0.00002 -0.00002 -0.00004 0.00000 -0.00006 0.00006 0.00006 -0.00001 0.00002 -0.00003 0.00005 -0.00003 0.00011 -0.00003 -0.00006 -0.00004 -0.00001 -0.00003 -0.00000 0.00004 -0.00002 0.00002 0.00004 -0.00001 -0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00004 0.00001 0.00005 -0.00006 0.00000 0.00000 -0.00001 0.00008 -0.00013 -0.00008 0.00004 0.00007 0.00001 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00005 -0.00004 -0.00001 -0.00001 0.00007 -0.00006 0.00001 0.00004 -0.00004 0.00004 -0.00005 0.00001 0.00003 -0.00004 0.00001 0.00003 0.00002 -0.00005 0.00047 0.00036 0.00041 -0.00025 -0.00040 0.00012 0.00018 -0.00019 -0.00003 0.00055 0.00058 0.00059 0.00037 0.00041 0.00041 -0.00003 0.00013 0.00011 0.00027 0.00008 -0.00001 0.00008 -0.00009 -0.00010 -0.00000 0.00016 -0.00006 0.00026 0.00003 0.00019 -0.00003 -0.00014 -0.00017 -0.00027 -0.00021 -0.00024 -0.00034 -0.00014 -0.00017 -0.00027 -0.00040 -0.00038 -0.00037 -0.00041 -0.00039 -0.00038 -0.00041 -0.00039 -0.00038 -0.00030 -0.00042 -0.00009 -0.00020 0.00020 0.00032 -0.00001 0.00012 0.00009 0.00002 0.00020 0.00012 0.00036 0.00046 0.00057 0.00025 0.00034 0.00046 0.00009 0.00017 -0.00003 0.00005 -0.00016 -0.00001 -0.00008 0.00007 0.00007 -0.00008 -0.00001 -0.00016 0.00005 -0.00005 -0.00002 -0.00012 -0.00002 -0.00003 0.00004 0.00003 -0.00001 -0.00005 0.00009 0.00005 -0.00004 -0.00003 -0.00002 -0.00002 -0.00000 0.00001 0.00004 0.00005 0.00003 0.00001 0.00002 0.00000 -0.00008 0.00009 -0.00035 0.00020 0.00001 0.00000 -0.00004 -0.00003 0.00005 -0.00005 0.00002 -0.00001 0.00002 0.00004 0.00004 -0.00007 -0.00010 -0.00002 0.00002 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00003 0.00008 -0.00001 -0.00000 -0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00008 0.00011 -0.00001 -0.00012 0.00000 -0.00002 -0.00002 -0.00004 0.00000 -0.00006 0.00006 0.00006 -0.00001 0.00002 -0.00003 0.00005 -0.00003 0.00011 -0.00003 -0.00006 -0.00004 -0.00001 -0.00003 -0.00000 0.00004 -0.00002 0.00002 0.00004 -0.00001 -0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00004 0.00001 0.00005 -0.00006 0.00000 0.00000 -0.00001 0.00008 -0.00013 -0.00008 0.00004 0.00007 0.00001 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00005 -0.00004 -0.00001 -0.00001 0.00007 -0.00006 0.00001 0.00004 -0.00004 0.00004 -0.00005 0.00001 0.00003 -0.00004 0.00001 0.00003 0.00002 -0.00005 0.00047 0.00036 0.00041 -0.00025 -0.00040 0.00012 0.00018 -0.00019 -0.00003 0.00055 0.00058 0.00059 0.00037 0.00041 0.00041 -0.00003 0.00013 0.00011 0.00027 0.00008 -0.00001 0.00008 -0.00009 -0.00010 -0.00000 0.00016 -0.00006 0.00026 0.00003 0.00019 -0.00003 -0.00014 -0.00017 -0.00027 -0.00021 -0.00024 -0.00034 -0.00014 -0.00017 -0.00027 -0.00040 -0.00038 -0.00037 -0.00041 -0.00039 -0.00038 -0.00041 -0.00039 -0.00038 -0.00030 -0.00042 -0.00009 -0.00020 0.00020 0.00032 -0.00001 0.00012 0.00009 0.00002 0.00020 0.00012 0.00036 0.00046 0.00057 0.00025 0.00034 0.00046 0.00009 0.00017 -0.00003 0.00005 -0.00016 -0.00001 -0.00008 0.00007 0.00007 -0.00008 -0.00001 -0.00016 0.00005 -0.00005 -0.00002 -0.00012 -0.00002 -0.00003 0.00004 0.00003 -0.00001 -0.00005 0.00009 0.00005 -0.00004 -0.00003 -0.00002 -0.00002 -0.00000 0.00001 0.00004 0.00005 0.00003 0.00001 0.00002 0.00000 3.32569 2.56123 2.55904 2.55809 2.69490 1.82023 2.59597 2.62135 2.56835 2.74406 2.55325 2.50077 2.49752 2.57473 2.91139 2.95390 2.90505 2.67659 2.64860 2.05465 2.05945 2.06611 2.05902 2.06224 2.64045 2.87362 2.62068 2.03939 2.62431 2.04109 2.62299 2.04551 2.03893 2.03948 2.63604 2.63028 2.63141 2.04712 2.63011 2.04626 2.62970 2.04530 2.63042 2.04520 1.90762 2.08179 2.12843 1.90790 2.23348 1.79157 1.79190 1.97691 1.79004 1.89524 1.89766 1.97583 1.91891 2.19385 2.04448 2.03519 1.97814 1.88154 1.90039 1.88897 1.91206 1.90128 1.93487 1.96513 1.87521 1.90777 1.89623 1.88251 2.09944 2.17072 2.01303 2.15054 2.08236 2.04916 2.11153 2.11016 2.06121 2.07600 2.10466 2.10183 2.04766 2.14417 2.09056 1.84209 1.84016 1.95117 1.88578 1.96327 1.97242 1.92837 2.14247 2.21234 2.00493 2.12500 2.15324 2.13938 2.03321 2.10907 2.08240 2.11934 2.08140 2.09064 2.08035 2.11219 2.08983 2.09258 2.10074 2.08326 2.10286 2.09706 2.08653 2.08554 2.11112 1.11433 -3.12693 -1.09644 2.41400 -0.77048 -0.61659 2.58384 2.99303 0.01350 -1.29808 2.89484 0.83466 1.64914 -0.44113 -2.50130 -0.01297 3.12441 -2.98001 0.15737 -0.01018 3.12495 0.00624 -3.13093 0.00276 -3.13224 0.60605 -2.69018 -1.37165 1.61530 2.77356 -0.52267 -2.82006 -0.73404 1.33688 -0.72232 1.36371 -2.84856 1.44971 -2.74745 -0.67653 1.29380 -2.84601 -0.77578 -0.91760 1.22578 -2.98718 -3.04371 -0.90034 1.16989 2.93497 -0.20344 -0.05272 3.09206 -2.94472 0.14449 0.05652 -3.13746 -0.00629 -3.12185 3.13240 0.01684 3.07805 -1.13610 1.00524 -0.06050 2.00853 -2.13331 0.00029 3.10197 -3.08985 0.01183 -3.11763 0.06547 -0.00136 -3.10145 3.12337 -0.06212 0.02162 3.11931 -3.09032 0.06129 -0.01006 3.14155 3.08709 -0.05110 0.00325 -3.13495 0.00847 -3.14129 3.14026 -0.00950 0.00511 3.14153 -3.13994 -0.00352 -3.14064 -0.00016 0.00916 -3.13355 3.13380 -0.00668 -0.00264 3.14007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000009 0.001705 0.000351 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.612785e-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 1.3553 1.3544 1.3536 1.4261 0.9632 1.3738 1.3872 1.3591 1.4521 1.3511 1.3234 1.3216 1.3625 1.5406 1.5632 1.5373 1.4164 1.4016 1.0873 1.0898 1.0933 1.0896 1.0913 1.3973 1.5206 1.3868 1.0792 1.3887 1.0801 1.388 1.0824 1.079 1.0792 1.3949 1.3919 1.3925 1.0833 1.3918 1.0828 1.3916 1.0823 1.392 1.0823 -DE/DX = 0.0|-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 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 26 109.2994 119.2733 121.944 109.3153 127.9755 102.6492 102.6693 113.2699 102.5641 108.5893 108.7314 113.2035 109.942 125.6992 117.1392 116.6092 113.3361 107.8064 108.8784 108.2321 109.5561 108.9378 110.8602 112.5954 107.4415 109.3049 108.6471 107.8586 120.2865 124.3733 115.3399 123.2175 119.3116 117.4061 120.9827 120.9043 118.0967 118.9455 120.5852 120.4294 117.3223 122.8517 119.7811 105.5397 105.4406 111.7982 108.0448 112.4833 113.0105 110.4868 122.7527 126.7599 114.8733 121.753 123.3727 122.5749 116.4968 120.8414 119.3134 121.4249 119.2592 119.7845 119.1933 121.0218 119.7364 119.899 120.363 119.3601 120.4872 120.152 119.5477 119.4911 120.9612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 63.8196 -179.1805 -62.8449 138.3259 -44.1226 -35.3347 148.0328 171.499 0.7754 -74.4057 165.8288 47.7892 94.4674 -25.2981 -143.3377 -0.7414 179.008 -170.7485 9.0009 -0.5881 179.047 0.3529 -179.384 0.1643 -179.4642 34.7151 -154.1321 -78.6046 92.5481 158.9023 -29.945 -161.57 -42.0479 76.613 -41.3736 78.1485 -163.1906 83.0704 -157.4074 -38.7465 74.1517 -163.0429 -44.4279 -52.5512 70.2542 -171.1307 -174.3685 -51.5632 67.0519 168.179 -11.6321 -3.0155 177.1735 -168.7311 8.2603 3.2386 -179.77 -0.366 -178.8697 179.4615 0.9577 176.3387 -65.1198 57.5632 -3.4808 115.0607 -122.2563 0.0114 177.7201 -177.0336 0.6751 -178.6182 3.7517 -0.0735 -177.7036 178.9516 -3.5547 1.2393 178.7329 -177.0651 3.5149 -0.5754 180.0046 176.8784 -2.9261 0.1834 -179.621 0.4855 -179.9801 179.9181 -0.5474 0.2951 179.9985 -179.9041 -0.2007 -179.9451 -0.01 0.5226 -179.5422 179.5519 -0.3833 -0.1526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2709.2138860697 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 -0.0541569909 0.000000 10.136708 0.000000 11.236555 2.157472 0.000000 10.607508 2.155422 2.191401 0.000000 11.331385 4.230033 2.675512 2.738277 0.000000 5.910135 4.729403 5.668964 5.724702 6.538726 0.000000 8.747238 5.339807 5.193440 3.884745 3.637629 5.668476 0.000000 8.419821 6.524983 6.264665 5.183851 4.496028 6.057612 1.359086 0.000000 6.781097 6.018817 6.522651 5.149426 5.591422 4.954163 2.195930 2.263705 0.000000 10.105888 4.505601 3.418472 3.143760 1.426073 5.719022 2.520021 3.207267 4.400910 0.000000 8.936729 3.722773 3.123659 3.078239 2.478533 4.199028 2.814297 3.504890 3.997550 1.540619 0.000000 10.003745 4.890321 4.280213 3.119263 2.333888 6.224702 1.452122 2.458486 3.601291 1.563173 2.522647 0.000000 10.481520 5.931667 4.626158 4.662290 2.407253 6.489164 3.239050 3.311713 5.052707 1.537339 2.569679 2.538934 0.000000 8.912788 2.383206 2.392016 2.398665 3.024890 3.653450 3.600396 4.541453 4.421120 2.631800 1.416401 3.327692 3.897440 0.000000 7.925723 4.770163 4.383488 4.391810 3.706533 3.670146 3.095976 3.279373 3.712448 2.511542 1.401570 3.332287 2.873656 2.397693 0.000000 7.897358 2.623031 3.383954 3.440490 4.414211 2.359472 4.370585 5.169485 4.523532 3.885505 2.440252 4.468893 4.996407 1.397285 2.750009 0.000000 6.779468 4.910490 5.006712 5.047811 4.913230 2.425393 3.973934 4.111967 3.846531 3.814242 2.453009 4.478762 4.252082 2.798556 1.386812 2.402085 0.000000 6.745923 4.006965 4.602401 4.646150 5.195795 1.373752 4.511453 4.972172 4.226533 4.348670 2.826700 4.933766 5.145652 2.424627 2.390205 1.388738 1.388019 0.000000 10.162785 1.355299 1.354373 1.353578 2.894354 4.819156 4.338079 5.497993 5.400697 3.184055 2.598162 3.700413 4.612095 1.520613 3.835724 2.466452 4.314349 3.769967 0.000000 7.833060 4.993488 5.399003 3.885812 4.470621 4.983313 1.351110 2.210741 1.321621 3.443579 3.190875 2.519655 4.383631 3.523870 3.371770 3.927811 3.804219 4.030395 4.286055 0.000000 7.229930 6.812694 6.924406 5.747920 5.532483 5.624721 2.094301 1.323358 1.362469 4.213532 4.090304 3.489363 4.451092 4.903086 3.603960 5.193405 3.999170 4.771501 5.981190 2.095915 0.000000 4.525613 5.900938 6.899371 6.690480 7.473106 1.387175 5.957624 6.128818 4.762147 6.479787 5.043256 6.785703 7.130744 4.715599 4.272803 3.528453 2.943832 2.382239 5.951016 5.148417 5.424121 0.000000 4.026408 6.217778 7.231848 6.622536 7.429072 2.440038 5.266766 5.335867 3.696918 6.314722 5.051010 6.319641 6.961399 4.901385 4.268565 3.943138 3.149887 2.900915 6.143800 4.335535 4.427257 1.394948 0.000000 4.022755 7.016886 8.028020 7.991729 8.729852 2.363144 7.304282 7.378333 6.033197 7.748672 6.289929 8.137208 8.298319 5.956554 5.433040 4.708237 4.052932 3.564022 7.164865 6.513696 6.620869 1.391891 2.423639 0.000000 2.729347 7.558369 8.605902 7.892008 8.664868 3.694328 6.159224 6.024742 4.291017 7.479456 6.309898 7.357844 8.010813 6.259425 5.429299 5.334693 4.351736 4.267891 7.496230 5.205576 4.919539 2.405595 1.392487 2.790352 0.000000 2.728892 8.227110 9.285390 9.071044 9.804729 3.646471 7.973584 7.893838 6.415953 8.726409 7.341748 8.968986 9.200077 7.117107 6.389432 5.923568 5.048479 4.746214 8.353516 7.123314 6.962597 2.408132 2.798416 1.391808 2.422209 0.000000 1.759923 8.453066 9.529312 9.016626 9.764318 4.150486 7.464213 7.286603 5.662549 8.596540 7.338271 8.615001 9.060185 7.234130 6.375477 6.171616 5.158473 5.015621 8.486518 6.553285 6.208307 2.765702 2.407864 2.403006 1.391581 1.391963 0.000000 10.327649 4.271865 3.877149 2.299781 2.401860 6.337296 2.063121 3.314392 3.925193 2.165452 2.885677 1.087277 3.435745 3.229375 3.938568 4.385710 4.938080 5.103633 3.195471 2.656264 4.144070 6.981867 6.544715 8.359481 7.631203 9.235474 8.904125 0.000000 10.781318 5.851953 5.039670 3.940103 2.709169 7.258212 2.078563 2.676759 4.244266 2.184409 3.452744 1.089805 2.615705 4.361195 4.155148 5.538939 5.381194 5.959036 4.631243 3.302834 3.880204 7.767997 7.239100 9.105484 8.196507 9.885548 9.468969 1.771710 0.000000 10.651304 6.069916 4.600057 5.114906 2.790526 6.414059 4.155463 4.191573 5.780769 2.180793 2.776510 3.498836 1.093339 4.028301 2.921841 5.027424 4.200311 5.112578 4.795383 5.171216 5.207102 7.142094 7.168307 8.204954 8.254729 9.173556 9.184024 4.296136 3.678301 0.000000 9.851643 6.535616 5.483837 5.287228 3.354267 6.439826 2.963321 2.605823 4.532333 2.199502 2.936562 2.743928 1.089589 4.343244 2.790959 5.262760 4.082500 5.161614 5.270442 4.119795 3.706398 6.878144 6.565728 8.020245 7.481214 8.789643 8.537411 3.790366 2.764236 1.780524 0.000000 11.466547 6.513146 5.040903 5.009378 2.505786 7.531011 3.731979 3.816986 5.735628 2.135424 3.479964 2.792599 1.091290 4.702690 3.945200 5.909767 5.329185 6.174232 5.160584 4.993097 5.078511 8.183278 7.961682 9.372431 8.988780 10.262657 10.078263 3.614233 2.459798 1.774625 1.762785 0.000000 8.156479 5.766326 5.161888 5.149369 3.983249 4.532416 3.159379 2.927694 3.889465 2.672555 2.147106 3.444775 2.449159 3.383539 1.079201 3.828721 2.113225 3.353693 4.731832 3.719704 3.389263 4.940278 4.806798 6.017125 5.797373 6.839287 6.731711 4.279478 4.034660 2.507430 2.050522 3.510626 0.000000 8.122245 2.215893 3.564924 3.640813 5.107896 2.542100 5.206245 6.100956 5.220884 4.778504 3.425024 5.270449 5.982716 2.160853 3.829800 1.080097 3.368194 2.123219 2.641098 4.610106 6.052636 3.757528 4.298714 4.811261 5.655649 6.053989 6.397622 5.005371 6.349390 6.006940 6.304647 6.845070 4.908276 0.000000 11.620022 4.333655 2.454912 3.253675 0.963221 6.574151 4.410851 5.163733 6.261991 1.967094 2.689070 3.205169 2.594901 3.170635 3.826255 4.489944 4.981936 5.256859 3.052561 5.205610 6.173548 7.602959 7.722338 8.781491 8.997287 9.923315 10.007723 3.330230 3.575442 2.581916 3.640784 2.749617 4.109844 5.163103 0.000000 6.100309 5.955585 6.063424 6.106015 5.838850 2.690622 4.582175 4.423360 4.132081 4.652252 3.427216 5.258369 4.830436 3.880933 2.150005 3.386630 1.082434 2.149455 5.396501 4.403263 4.120713 2.765795 2.943735 3.648752 3.911075 4.472217 4.568788 5.822675 6.073933 4.727288 4.465278 5.911670 2.434491 4.262265 5.891077 0.000000 8.120180 4.228953 4.948168 3.227877 4.473395 4.869938 2.137060 3.237447 2.148865 3.713959 3.338640 2.842805 4.921687 3.238639 3.805888 3.590442 4.122458 3.988811 3.717734 1.078959 3.153994 5.179933 4.485239 6.560147 5.452676 7.255746 6.772135 2.557046 3.727657 5.655601 4.860954 5.503391 4.380632 4.064112 5.206721 4.862723 0.000000 6.845373 7.793990 7.898359 6.810312 6.465381 6.084294 3.134612 2.102210 2.153793 5.102724 4.951071 4.477583 5.107548 5.816489 4.239101 5.990732 4.482963 5.370620 6.980692 3.137475 1.079247 5.676525 4.608536 6.731707 4.827929 6.887512 6.027479 5.194794 4.757681 5.787188 4.216320 5.728231 3.855420 6.859752 7.055319 4.344497 4.166780 0.000000 4.871098 5.636987 6.598547 5.770747 6.607846 2.718387 4.252376 4.422937 2.683335 5.488225 4.337543 5.339544 6.223658 4.245673 3.706653 3.505736 2.856651 2.689751 5.448198 3.261868 3.548195 2.166830 1.083291 3.411567 2.141752 3.881632 3.385374 5.537223 6.253345 6.557437 5.842747 7.171926 4.265642 3.970513 6.996047 2.919503 3.428065 3.903762 0.000000 4.888092 7.073838 8.033223 8.264625 8.969465 2.556751 7.953354 8.089300 6.884207 8.092987 6.586630 8.646364 8.634435 6.161147 5.788952 4.867898 4.414194 3.820007 7.300948 7.234139 7.447568 2.140135 3.396548 1.082834 3.872998 2.159414 3.393175 8.845064 9.635574 8.419208 8.454431 9.716162 6.418436 4.866944 8.912103 4.077119 7.220483 7.609640 4.297256 0.000000 2.869420 8.026050 9.057663 8.118599 8.883183 4.580817 6.016932 5.788930 3.957518 7.656062 6.645424 7.328833 8.162730 6.697295 5.805830 5.926552 4.913700 4.957310 7.894159 5.038224 4.563359 3.388251 2.147781 3.872666 1.082324 3.402063 2.151874 7.613869 8.083960 8.528602 7.549858 9.074775 6.070974 6.295290 9.311951 4.505150 5.366329 4.360053 2.461492 4.955311 0.000000 2.864673 9.120949 10.180322 10.070271 10.781776 4.514586 9.036178 8.922063 7.482273 9.718017 8.315098 10.017181 10.143802 8.075808 7.336015 6.848877 5.979288 5.677491 9.297822 8.203628 7.989469 3.392850 3.880657 2.153342 3.400534 1.082270 2.149946 10.293400 10.930887 10.055165 9.731932 11.216307 7.757295 6.924181 10.853049 5.349851 8.332804 7.857699 4.963836 2.498954 4.292562 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3227902 0.0991119 0.0851120 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= 9.17D-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 -1769.79383355088 -1769.79383355 1 1.763831800861e+03 -9.577994841742e+03 3.335209478250e+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= 2.81D-08 1.13D-05. 60 vectors produced by pass 6 Test12= 5.98D-14 1.00D-09 XBig12= 4.17D-11 4.87D-07. 3 vectors produced by pass 7 Test12= 5.98D-14 1.00D-09 XBig12= 5.71D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 819 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. 339.392 3.585 224.197 -4.638 1.276 179.802 469.844 10.036 367.338 5.389 13.329 303.366 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT144932.600S Thu Aug 26 13:21:28 2021 -4.62716882e-01 7.18783884e-02 1.03436304e+00 3.39391818e+02 3.58502598e+00 2.24197494e+02 -4.63845353e+00 1.27579467e+00 1.79801589e+02 -2.1450 -0.0020 -0.0020 -0.0012 1.2465 4.0297 14.9879 28.3573 36.8450 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 14.9824 28.3565 36.8444 50.4782 61.9891 83.6787 91.9622 103.9125 127.6799 132.1701 144.1674 167.0037 195.0895 198.8548 231.4608 247.5445 282.8535 292.7379 309.1474 315.1617 324.7911 341.1613 349.5540 358.1183 371.6097 398.3829 405.7736 413.9944 428.7606 464.5031 477.3015 499.9900 518.9995 522.9902 560.6768 584.4988 597.2341 629.9035 642.2250 667.1996 669.1940 692.3485 693.4718 699.7871 723.0224 753.7076 767.8875 788.6243 821.3489 832.4035 850.1830 860.3497 864.9632 889.9761 900.0736 921.6611 929.2364 940.1856 959.7997 969.3423 975.6871 985.0537 988.9025 1025.3210 1029.6153 1054.9831 1092.3210 1099.5965 1100.8992 1109.9296 1119.5357 1137.2208 1143.9615 1162.0388 1171.4098 1197.7796 1212.3895 1219.2009 1230.6652 1250.9086 1256.4799 1284.1510 1306.1867 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-0.000003495 -0.000002204 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/CONF1 #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 CONF1 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 2709.2138860697 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 -0.0541569909 0.000000 10.136708 0.000000 11.236555 2.157472 0.000000 10.607508 2.155422 2.191401 0.000000 11.331385 4.230033 2.675512 2.738277 0.000000 5.910135 4.729403 5.668964 5.724702 6.538726 0.000000 8.747238 5.339807 5.193440 3.884745 3.637629 5.668476 0.000000 8.419821 6.524983 6.264665 5.183851 4.496028 6.057612 1.359086 0.000000 6.781097 6.018817 6.522651 5.149426 5.591422 4.954163 2.195930 2.263705 0.000000 10.105888 4.505601 3.418472 3.143760 1.426073 5.719022 2.520021 3.207267 4.400910 0.000000 8.936729 3.722773 3.123659 3.078239 2.478533 4.199028 2.814297 3.504890 3.997550 1.540619 0.000000 10.003745 4.890321 4.280213 3.119263 2.333888 6.224702 1.452122 2.458486 3.601291 1.563173 2.522647 0.000000 10.481520 5.931667 4.626158 4.662290 2.407253 6.489164 3.239050 3.311713 5.052707 1.537339 2.569679 2.538934 0.000000 8.912788 2.383206 2.392016 2.398665 3.024890 3.653450 3.600396 4.541453 4.421120 2.631800 1.416401 3.327692 3.897440 0.000000 7.925723 4.770163 4.383488 4.391810 3.706533 3.670146 3.095976 3.279373 3.712448 2.511542 1.401570 3.332287 2.873656 2.397693 0.000000 7.897358 2.623031 3.383954 3.440490 4.414211 2.359472 4.370585 5.169485 4.523532 3.885505 2.440252 4.468893 4.996407 1.397285 2.750009 0.000000 6.779468 4.910490 5.006712 5.047811 4.913230 2.425393 3.973934 4.111967 3.846531 3.814242 2.453009 4.478762 4.252082 2.798556 1.386812 2.402085 0.000000 6.745923 4.006965 4.602401 4.646150 5.195795 1.373752 4.511453 4.972172 4.226533 4.348670 2.826700 4.933766 5.145652 2.424627 2.390205 1.388738 1.388019 0.000000 10.162785 1.355299 1.354373 1.353578 2.894354 4.819156 4.338079 5.497993 5.400697 3.184055 2.598162 3.700413 4.612095 1.520613 3.835724 2.466452 4.314349 3.769967 0.000000 7.833060 4.993488 5.399003 3.885812 4.470621 4.983313 1.351110 2.210741 1.321621 3.443579 3.190875 2.519655 4.383631 3.523870 3.371770 3.927811 3.804219 4.030395 4.286055 0.000000 7.229930 6.812694 6.924406 5.747920 5.532483 5.624721 2.094301 1.323358 1.362469 4.213532 4.090304 3.489363 4.451092 4.903086 3.603960 5.193405 3.999170 4.771501 5.981190 2.095915 0.000000 4.525613 5.900938 6.899371 6.690480 7.473106 1.387175 5.957624 6.128818 4.762147 6.479787 5.043256 6.785703 7.130744 4.715599 4.272803 3.528453 2.943832 2.382239 5.951016 5.148417 5.424121 0.000000 4.026408 6.217778 7.231848 6.622536 7.429072 2.440038 5.266766 5.335867 3.696918 6.314722 5.051010 6.319641 6.961399 4.901385 4.268565 3.943138 3.149887 2.900915 6.143800 4.335535 4.427257 1.394948 0.000000 4.022755 7.016886 8.028020 7.991729 8.729852 2.363144 7.304282 7.378333 6.033197 7.748672 6.289929 8.137208 8.298319 5.956554 5.433040 4.708237 4.052932 3.564022 7.164865 6.513696 6.620869 1.391891 2.423639 0.000000 2.729347 7.558369 8.605902 7.892008 8.664868 3.694328 6.159224 6.024742 4.291017 7.479456 6.309898 7.357844 8.010813 6.259425 5.429299 5.334693 4.351736 4.267891 7.496230 5.205576 4.919539 2.405595 1.392487 2.790352 0.000000 2.728892 8.227110 9.285390 9.071044 9.804729 3.646471 7.973584 7.893838 6.415953 8.726409 7.341748 8.968986 9.200077 7.117107 6.389432 5.923568 5.048479 4.746214 8.353516 7.123314 6.962597 2.408132 2.798416 1.391808 2.422209 0.000000 1.759923 8.453066 9.529312 9.016626 9.764318 4.150486 7.464213 7.286603 5.662549 8.596540 7.338271 8.615001 9.060185 7.234130 6.375477 6.171616 5.158473 5.015621 8.486518 6.553285 6.208307 2.765702 2.407864 2.403006 1.391581 1.391963 0.000000 10.327649 4.271865 3.877149 2.299781 2.401860 6.337296 2.063121 3.314392 3.925193 2.165452 2.885677 1.087277 3.435745 3.229375 3.938568 4.385710 4.938080 5.103633 3.195471 2.656264 4.144070 6.981867 6.544715 8.359481 7.631203 9.235474 8.904125 0.000000 10.781318 5.851953 5.039670 3.940103 2.709169 7.258212 2.078563 2.676759 4.244266 2.184409 3.452744 1.089805 2.615705 4.361195 4.155148 5.538939 5.381194 5.959036 4.631243 3.302834 3.880204 7.767997 7.239100 9.105484 8.196507 9.885548 9.468969 1.771710 0.000000 10.651304 6.069916 4.600057 5.114906 2.790526 6.414059 4.155463 4.191573 5.780769 2.180793 2.776510 3.498836 1.093339 4.028301 2.921841 5.027424 4.200311 5.112578 4.795383 5.171216 5.207102 7.142094 7.168307 8.204954 8.254729 9.173556 9.184024 4.296136 3.678301 0.000000 9.851643 6.535616 5.483837 5.287228 3.354267 6.439826 2.963321 2.605823 4.532333 2.199502 2.936562 2.743928 1.089589 4.343244 2.790959 5.262760 4.082500 5.161614 5.270442 4.119795 3.706398 6.878144 6.565728 8.020245 7.481214 8.789643 8.537411 3.790366 2.764236 1.780524 0.000000 11.466547 6.513146 5.040903 5.009378 2.505786 7.531011 3.731979 3.816986 5.735628 2.135424 3.479964 2.792599 1.091290 4.702690 3.945200 5.909767 5.329185 6.174232 5.160584 4.993097 5.078511 8.183278 7.961682 9.372431 8.988780 10.262657 10.078263 3.614233 2.459798 1.774625 1.762785 0.000000 8.156479 5.766326 5.161888 5.149369 3.983249 4.532416 3.159379 2.927694 3.889465 2.672555 2.147106 3.444775 2.449159 3.383539 1.079201 3.828721 2.113225 3.353693 4.731832 3.719704 3.389263 4.940278 4.806798 6.017125 5.797373 6.839287 6.731711 4.279478 4.034660 2.507430 2.050522 3.510626 0.000000 8.122245 2.215893 3.564924 3.640813 5.107896 2.542100 5.206245 6.100956 5.220884 4.778504 3.425024 5.270449 5.982716 2.160853 3.829800 1.080097 3.368194 2.123219 2.641098 4.610106 6.052636 3.757528 4.298714 4.811261 5.655649 6.053989 6.397622 5.005371 6.349390 6.006940 6.304647 6.845070 4.908276 0.000000 11.620022 4.333655 2.454912 3.253675 0.963221 6.574151 4.410851 5.163733 6.261991 1.967094 2.689070 3.205169 2.594901 3.170635 3.826255 4.489944 4.981936 5.256859 3.052561 5.205610 6.173548 7.602959 7.722338 8.781491 8.997287 9.923315 10.007723 3.330230 3.575442 2.581916 3.640784 2.749617 4.109844 5.163103 0.000000 6.100309 5.955585 6.063424 6.106015 5.838850 2.690622 4.582175 4.423360 4.132081 4.652252 3.427216 5.258369 4.830436 3.880933 2.150005 3.386630 1.082434 2.149455 5.396501 4.403263 4.120713 2.765795 2.943735 3.648752 3.911075 4.472217 4.568788 5.822675 6.073933 4.727288 4.465278 5.911670 2.434491 4.262265 5.891077 0.000000 8.120180 4.228953 4.948168 3.227877 4.473395 4.869938 2.137060 3.237447 2.148865 3.713959 3.338640 2.842805 4.921687 3.238639 3.805888 3.590442 4.122458 3.988811 3.717734 1.078959 3.153994 5.179933 4.485239 6.560147 5.452676 7.255746 6.772135 2.557046 3.727657 5.655601 4.860954 5.503391 4.380632 4.064112 5.206721 4.862723 0.000000 6.845373 7.793990 7.898359 6.810312 6.465381 6.084294 3.134612 2.102210 2.153793 5.102724 4.951071 4.477583 5.107548 5.816489 4.239101 5.990732 4.482963 5.370620 6.980692 3.137475 1.079247 5.676525 4.608536 6.731707 4.827929 6.887512 6.027479 5.194794 4.757681 5.787188 4.216320 5.728231 3.855420 6.859752 7.055319 4.344497 4.166780 0.000000 4.871098 5.636987 6.598547 5.770747 6.607846 2.718387 4.252376 4.422937 2.683335 5.488225 4.337543 5.339544 6.223658 4.245673 3.706653 3.505736 2.856651 2.689751 5.448198 3.261868 3.548195 2.166830 1.083291 3.411567 2.141752 3.881632 3.385374 5.537223 6.253345 6.557437 5.842747 7.171926 4.265642 3.970513 6.996047 2.919503 3.428065 3.903762 0.000000 4.888092 7.073838 8.033223 8.264625 8.969465 2.556751 7.953354 8.089300 6.884207 8.092987 6.586630 8.646364 8.634435 6.161147 5.788952 4.867898 4.414194 3.820007 7.300948 7.234139 7.447568 2.140135 3.396548 1.082834 3.872998 2.159414 3.393175 8.845064 9.635574 8.419208 8.454431 9.716162 6.418436 4.866944 8.912103 4.077119 7.220483 7.609640 4.297256 0.000000 2.869420 8.026050 9.057663 8.118599 8.883183 4.580817 6.016932 5.788930 3.957518 7.656062 6.645424 7.328833 8.162730 6.697295 5.805830 5.926552 4.913700 4.957310 7.894159 5.038224 4.563359 3.388251 2.147781 3.872666 1.082324 3.402063 2.151874 7.613869 8.083960 8.528602 7.549858 9.074775 6.070974 6.295290 9.311951 4.505150 5.366329 4.360053 2.461492 4.955311 0.000000 2.864673 9.120949 10.180322 10.070271 10.781776 4.514586 9.036178 8.922063 7.482273 9.718017 8.315098 10.017181 10.143802 8.075808 7.336015 6.848877 5.979288 5.677491 9.297822 8.203628 7.989469 3.392850 3.880657 2.153342 3.400534 1.082270 2.149946 10.293400 10.930887 10.055165 9.731932 11.216307 7.757295 6.924181 10.853049 5.349851 8.332804 7.857699 4.963836 2.498954 4.292562 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3227902 0.0991119 0.0851120 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= 9.17D-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 -1769.79383355094 -1769.79383355086 0.000000000085 -1769.79383355 2 1.763831800413e+03 -9.577994840134e+03 3.335209477091e+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. PT1639S Thu Aug 26 13:22:38 2021 GINC-DEPAZ21 PAULAPLA 26-Aug-2021 0 Wavefunction mefentrifluconazole CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.7938336 RMSD=4.656e-09 Dipole=0.4380347,0.1096595,-1.0417682 Quadrupole=-6.8638287,0.5556053,6.3082234,6.720075,-0.1007314,0.6602384 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.7432180261 0.5745028854 0.4592669994 0 2.7567000804 -2.8501295267 1.3403462224 0 4.1275577815 -2.1938334648 -0.1908988419 0 3.7018524427 -0.9236516882 1.5433594295 0 4.5266726123 0.400951496 -0.7068092299 0 -1.5318961309 -2.0484471476 -0.4851679941 0 1.8145143443 2.3679647291 0.7100175649 0 1.195713241 3.3395249135 -0.0112811508 0 -0.2682689576 2.3528948156 1.4056434648 0 3.2639441539 1.0433746839 -0.8695781064 0 2.0777198336 0.0603780469 -0.8793320813 0 3.1676609692 1.9335945851 0.4117287612 0 3.3242365803 1.9323544652 -2.1223719759 0 1.9856281137 -1.1313949124 -0.1194723485 0 0.9201633681 0.4619987782 -1.5598933539 0 0.7694548225 -1.812346082 -0.0213258701 0 -0.2894709366 -0.2093331225 -1.463213272 0 -0.3701251978 -1.3354394491 -0.6557622131 0 3.1462363899 -1.7599777252 0.6356017246 0 0.9193351298 1.7887495642 1.5398747869 0 -0.0448095005 3.295361978 0.4474454529 0 -2.7215308045 -1.3666474688 -0.274997364 0 -2.7880555417 -0.1795699652 0.454591699 0 -3.876205028 -1.9650245818 -0.7710140222 0 -4.0271179979 0.4159859576 0.676079479 0 -5.1148229044 -1.3730431478 -0.5418562984 0 -5.1799395448 -0.1832492156 0.1776649938 0 3.5241451071 1.3514271233 1.257997939 0 3.8021031249 2.8118623167 0.2942423423 0 3.2916111286 1.3262782349 -3.0317665203 0 2.5222654139 2.6693654595 -2.1517156815 0 4.2729625937 2.4709918059 -2.0958845216 0 0.9426674774 1.3618872523 -2.1551818069 0 0.6835754117 -2.712034009 0.5701097236 0 4.6923234339 -0.1718073291 -1.4633159201 0 -1.1667877126 0.1594359072 -1.9789535006 0 1.1774817433 0.9770545999 2.2021917951 0 -0.8087538637 3.9657946755 0.0845624533 0 -1.8955049655 0.2942580667 0.8449253527 0 -3.7941926967 -2.8896167217 -1.3286279356 0 -4.0896905416 1.3372893809 1.2406237758 0 -6.0198822462 -1.8284957077 -0.9223025033 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/CONF1 #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 CONF1 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 2709.2138860697 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 -0.0541569909 0.000000 10.136708 0.000000 11.236555 2.157472 0.000000 10.607508 2.155422 2.191401 0.000000 11.331385 4.230033 2.675512 2.738277 0.000000 5.910135 4.729403 5.668964 5.724702 6.538726 0.000000 8.747238 5.339807 5.193440 3.884745 3.637629 5.668476 0.000000 8.419821 6.524983 6.264665 5.183851 4.496028 6.057612 1.359086 0.000000 6.781097 6.018817 6.522651 5.149426 5.591422 4.954163 2.195930 2.263705 0.000000 10.105888 4.505601 3.418472 3.143760 1.426073 5.719022 2.520021 3.207267 4.400910 0.000000 8.936729 3.722773 3.123659 3.078239 2.478533 4.199028 2.814297 3.504890 3.997550 1.540619 0.000000 10.003745 4.890321 4.280213 3.119263 2.333888 6.224702 1.452122 2.458486 3.601291 1.563173 2.522647 0.000000 10.481520 5.931667 4.626158 4.662290 2.407253 6.489164 3.239050 3.311713 5.052707 1.537339 2.569679 2.538934 0.000000 8.912788 2.383206 2.392016 2.398665 3.024890 3.653450 3.600396 4.541453 4.421120 2.631800 1.416401 3.327692 3.897440 0.000000 7.925723 4.770163 4.383488 4.391810 3.706533 3.670146 3.095976 3.279373 3.712448 2.511542 1.401570 3.332287 2.873656 2.397693 0.000000 7.897358 2.623031 3.383954 3.440490 4.414211 2.359472 4.370585 5.169485 4.523532 3.885505 2.440252 4.468893 4.996407 1.397285 2.750009 0.000000 6.779468 4.910490 5.006712 5.047811 4.913230 2.425393 3.973934 4.111967 3.846531 3.814242 2.453009 4.478762 4.252082 2.798556 1.386812 2.402085 0.000000 6.745923 4.006965 4.602401 4.646150 5.195795 1.373752 4.511453 4.972172 4.226533 4.348670 2.826700 4.933766 5.145652 2.424627 2.390205 1.388738 1.388019 0.000000 10.162785 1.355299 1.354373 1.353578 2.894354 4.819156 4.338079 5.497993 5.400697 3.184055 2.598162 3.700413 4.612095 1.520613 3.835724 2.466452 4.314349 3.769967 0.000000 7.833060 4.993488 5.399003 3.885812 4.470621 4.983313 1.351110 2.210741 1.321621 3.443579 3.190875 2.519655 4.383631 3.523870 3.371770 3.927811 3.804219 4.030395 4.286055 0.000000 7.229930 6.812694 6.924406 5.747920 5.532483 5.624721 2.094301 1.323358 1.362469 4.213532 4.090304 3.489363 4.451092 4.903086 3.603960 5.193405 3.999170 4.771501 5.981190 2.095915 0.000000 4.525613 5.900938 6.899371 6.690480 7.473106 1.387175 5.957624 6.128818 4.762147 6.479787 5.043256 6.785703 7.130744 4.715599 4.272803 3.528453 2.943832 2.382239 5.951016 5.148417 5.424121 0.000000 4.026408 6.217778 7.231848 6.622536 7.429072 2.440038 5.266766 5.335867 3.696918 6.314722 5.051010 6.319641 6.961399 4.901385 4.268565 3.943138 3.149887 2.900915 6.143800 4.335535 4.427257 1.394948 0.000000 4.022755 7.016886 8.028020 7.991729 8.729852 2.363144 7.304282 7.378333 6.033197 7.748672 6.289929 8.137208 8.298319 5.956554 5.433040 4.708237 4.052932 3.564022 7.164865 6.513696 6.620869 1.391891 2.423639 0.000000 2.729347 7.558369 8.605902 7.892008 8.664868 3.694328 6.159224 6.024742 4.291017 7.479456 6.309898 7.357844 8.010813 6.259425 5.429299 5.334693 4.351736 4.267891 7.496230 5.205576 4.919539 2.405595 1.392487 2.790352 0.000000 2.728892 8.227110 9.285390 9.071044 9.804729 3.646471 7.973584 7.893838 6.415953 8.726409 7.341748 8.968986 9.200077 7.117107 6.389432 5.923568 5.048479 4.746214 8.353516 7.123314 6.962597 2.408132 2.798416 1.391808 2.422209 0.000000 1.759923 8.453066 9.529312 9.016626 9.764318 4.150486 7.464213 7.286603 5.662549 8.596540 7.338271 8.615001 9.060185 7.234130 6.375477 6.171616 5.158473 5.015621 8.486518 6.553285 6.208307 2.765702 2.407864 2.403006 1.391581 1.391963 0.000000 10.327649 4.271865 3.877149 2.299781 2.401860 6.337296 2.063121 3.314392 3.925193 2.165452 2.885677 1.087277 3.435745 3.229375 3.938568 4.385710 4.938080 5.103633 3.195471 2.656264 4.144070 6.981867 6.544715 8.359481 7.631203 9.235474 8.904125 0.000000 10.781318 5.851953 5.039670 3.940103 2.709169 7.258212 2.078563 2.676759 4.244266 2.184409 3.452744 1.089805 2.615705 4.361195 4.155148 5.538939 5.381194 5.959036 4.631243 3.302834 3.880204 7.767997 7.239100 9.105484 8.196507 9.885548 9.468969 1.771710 0.000000 10.651304 6.069916 4.600057 5.114906 2.790526 6.414059 4.155463 4.191573 5.780769 2.180793 2.776510 3.498836 1.093339 4.028301 2.921841 5.027424 4.200311 5.112578 4.795383 5.171216 5.207102 7.142094 7.168307 8.204954 8.254729 9.173556 9.184024 4.296136 3.678301 0.000000 9.851643 6.535616 5.483837 5.287228 3.354267 6.439826 2.963321 2.605823 4.532333 2.199502 2.936562 2.743928 1.089589 4.343244 2.790959 5.262760 4.082500 5.161614 5.270442 4.119795 3.706398 6.878144 6.565728 8.020245 7.481214 8.789643 8.537411 3.790366 2.764236 1.780524 0.000000 11.466547 6.513146 5.040903 5.009378 2.505786 7.531011 3.731979 3.816986 5.735628 2.135424 3.479964 2.792599 1.091290 4.702690 3.945200 5.909767 5.329185 6.174232 5.160584 4.993097 5.078511 8.183278 7.961682 9.372431 8.988780 10.262657 10.078263 3.614233 2.459798 1.774625 1.762785 0.000000 8.156479 5.766326 5.161888 5.149369 3.983249 4.532416 3.159379 2.927694 3.889465 2.672555 2.147106 3.444775 2.449159 3.383539 1.079201 3.828721 2.113225 3.353693 4.731832 3.719704 3.389263 4.940278 4.806798 6.017125 5.797373 6.839287 6.731711 4.279478 4.034660 2.507430 2.050522 3.510626 0.000000 8.122245 2.215893 3.564924 3.640813 5.107896 2.542100 5.206245 6.100956 5.220884 4.778504 3.425024 5.270449 5.982716 2.160853 3.829800 1.080097 3.368194 2.123219 2.641098 4.610106 6.052636 3.757528 4.298714 4.811261 5.655649 6.053989 6.397622 5.005371 6.349390 6.006940 6.304647 6.845070 4.908276 0.000000 11.620022 4.333655 2.454912 3.253675 0.963221 6.574151 4.410851 5.163733 6.261991 1.967094 2.689070 3.205169 2.594901 3.170635 3.826255 4.489944 4.981936 5.256859 3.052561 5.205610 6.173548 7.602959 7.722338 8.781491 8.997287 9.923315 10.007723 3.330230 3.575442 2.581916 3.640784 2.749617 4.109844 5.163103 0.000000 6.100309 5.955585 6.063424 6.106015 5.838850 2.690622 4.582175 4.423360 4.132081 4.652252 3.427216 5.258369 4.830436 3.880933 2.150005 3.386630 1.082434 2.149455 5.396501 4.403263 4.120713 2.765795 2.943735 3.648752 3.911075 4.472217 4.568788 5.822675 6.073933 4.727288 4.465278 5.911670 2.434491 4.262265 5.891077 0.000000 8.120180 4.228953 4.948168 3.227877 4.473395 4.869938 2.137060 3.237447 2.148865 3.713959 3.338640 2.842805 4.921687 3.238639 3.805888 3.590442 4.122458 3.988811 3.717734 1.078959 3.153994 5.179933 4.485239 6.560147 5.452676 7.255746 6.772135 2.557046 3.727657 5.655601 4.860954 5.503391 4.380632 4.064112 5.206721 4.862723 0.000000 6.845373 7.793990 7.898359 6.810312 6.465381 6.084294 3.134612 2.102210 2.153793 5.102724 4.951071 4.477583 5.107548 5.816489 4.239101 5.990732 4.482963 5.370620 6.980692 3.137475 1.079247 5.676525 4.608536 6.731707 4.827929 6.887512 6.027479 5.194794 4.757681 5.787188 4.216320 5.728231 3.855420 6.859752 7.055319 4.344497 4.166780 0.000000 4.871098 5.636987 6.598547 5.770747 6.607846 2.718387 4.252376 4.422937 2.683335 5.488225 4.337543 5.339544 6.223658 4.245673 3.706653 3.505736 2.856651 2.689751 5.448198 3.261868 3.548195 2.166830 1.083291 3.411567 2.141752 3.881632 3.385374 5.537223 6.253345 6.557437 5.842747 7.171926 4.265642 3.970513 6.996047 2.919503 3.428065 3.903762 0.000000 4.888092 7.073838 8.033223 8.264625 8.969465 2.556751 7.953354 8.089300 6.884207 8.092987 6.586630 8.646364 8.634435 6.161147 5.788952 4.867898 4.414194 3.820007 7.300948 7.234139 7.447568 2.140135 3.396548 1.082834 3.872998 2.159414 3.393175 8.845064 9.635574 8.419208 8.454431 9.716162 6.418436 4.866944 8.912103 4.077119 7.220483 7.609640 4.297256 0.000000 2.869420 8.026050 9.057663 8.118599 8.883183 4.580817 6.016932 5.788930 3.957518 7.656062 6.645424 7.328833 8.162730 6.697295 5.805830 5.926552 4.913700 4.957310 7.894159 5.038224 4.563359 3.388251 2.147781 3.872666 1.082324 3.402063 2.151874 7.613869 8.083960 8.528602 7.549858 9.074775 6.070974 6.295290 9.311951 4.505150 5.366329 4.360053 2.461492 4.955311 0.000000 2.864673 9.120949 10.180322 10.070271 10.781776 4.514586 9.036178 8.922063 7.482273 9.718017 8.315098 10.017181 10.143802 8.075808 7.336015 6.848877 5.979288 5.677491 9.297822 8.203628 7.989469 3.392850 3.880657 2.153342 3.400534 1.082270 2.149946 10.293400 10.930887 10.055165 9.731932 11.216307 7.757295 6.924181 10.853049 5.349851 8.332804 7.857699 4.963836 2.498954 4.292562 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3227902 0.0991119 0.0851120 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= 9.17D-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 -1769.79383355094 -1769.79383355098 -0.000000000042 -1769.79383355 2 1.763831800413e+03 -9.577994840134e+03 3.335209477091e+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 4.2247 293.47 0.0185 0.000 102 103 0.69510 -1769.63857761 2 Singlet-A 4.6418 267.10 0.1777 0.000 102 104 0.67637 3 Singlet-A 4.8879 253.66 0.0166 0.000 100 104 -0.10471 100 106 -0.15070 100 107 -0.13354 101 103 0.15658 102 105 0.62165 4 Singlet-A 5.0659 244.74 0.0720 0.000 98 104 -0.18237 101 103 0.58174 101 104 -0.14036 102 104 -0.13188 102 105 -0.19046 102 106 -0.11090 5 Singlet-A 5.3247 232.85 0.0048 0.000 100 103 0.48100 101 104 -0.21538 102 106 0.41836 6 Singlet-A 5.3639 231.15 0.0009 0.000 99 103 0.69159 7 Singlet-A 5.3785 230.52 0.0079 0.000 100 103 0.30324 102 106 -0.42304 102 107 0.44995 8 Singlet-A 5.4485 227.56 0.1937 0.000 100 103 -0.36010 100 105 0.12006 101 104 -0.23594 102 106 0.20368 102 107 0.46278 9 Singlet-A 5.6149 220.81 0.0232 0.000 96 103 0.17571 98 103 0.33004 100 105 0.10489 101 103 0.21330 101 104 0.44843 102 106 0.19009 102 107 0.18568 10 Singlet-A 5.6845 218.11 0.0030 0.000 100 104 -0.10817 101 105 0.12299 102 108 0.48498 102 109 0.43099 102 110 -0.11323 102 111 0.11140 PT66188.899S Thu Aug 26 14:08:40 2021 GINC-DEPAZ21 PAULAPLA 26-Aug-2021 0 Electronic spectrum mefentrifluconazole CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.7938336 RMSD=4.659e-09 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.7432180261 0.5745028854 0.4592669994 0 2.7567000804 -2.8501295267 1.3403462224 0 4.1275577815 -2.1938334648 -0.1908988419 0 3.7018524427 -0.9236516882 1.5433594295 0 4.5266726123 0.400951496 -0.7068092299 0 -1.5318961309 -2.0484471476 -0.4851679941 0 1.8145143443 2.3679647291 0.7100175649 0 1.195713241 3.3395249135 -0.0112811508 0 -0.2682689576 2.3528948156 1.4056434648 0 3.2639441539 1.0433746839 -0.8695781064 0 2.0777198336 0.0603780469 -0.8793320813 0 3.1676609692 1.9335945851 0.4117287612 0 3.3242365803 1.9323544652 -2.1223719759 0 1.9856281137 -1.1313949124 -0.1194723485 0 0.9201633681 0.4619987782 -1.5598933539 0 0.7694548225 -1.812346082 -0.0213258701 0 -0.2894709366 -0.2093331225 -1.463213272 0 -0.3701251978 -1.3354394491 -0.6557622131 0 3.1462363899 -1.7599777252 0.6356017246 0 0.9193351298 1.7887495642 1.5398747869 0 -0.0448095005 3.295361978 0.4474454529 0 -2.7215308045 -1.3666474688 -0.274997364 0 -2.7880555417 -0.1795699652 0.454591699 0 -3.876205028 -1.9650245818 -0.7710140222 0 -4.0271179979 0.4159859576 0.676079479 0 -5.1148229044 -1.3730431478 -0.5418562984 0 -5.1799395448 -0.1832492156 0.1776649938 0 3.5241451071 1.3514271233 1.257997939 0 3.8021031249 2.8118623167 0.2942423423 0 3.2916111286 1.3262782349 -3.0317665203 0 2.5222654139 2.6693654595 -2.1517156815 0 4.2729625937 2.4709918059 -2.0958845216 0 0.9426674774 1.3618872523 -2.1551818069 0 0.6835754117 -2.712034009 0.5701097236 0 4.6923234339 -0.1718073291 -1.4633159201 0 -1.1667877126 0.1594359072 -1.9789535006 0 1.1774817433 0.9770545999 2.2021917951 0 -0.8087538637 3.9657946755 0.0845624533 0 -1.8955049655 0.2942580667 0.8449253527 0 -3.7941926967 -2.8896167217 -1.3286279356 0 -4.0896905416 1.3372893809 1.2406237758 0 -6.0198822462 -1.8284957077 -0.9223025033 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/CONF1 #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 CONF1 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 2709.2138860697 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 -0.0541569909 0.000000 10.136708 0.000000 11.236555 2.157472 0.000000 10.607508 2.155422 2.191401 0.000000 11.331385 4.230033 2.675512 2.738277 0.000000 5.910135 4.729403 5.668964 5.724702 6.538726 0.000000 8.747238 5.339807 5.193440 3.884745 3.637629 5.668476 0.000000 8.419821 6.524983 6.264665 5.183851 4.496028 6.057612 1.359086 0.000000 6.781097 6.018817 6.522651 5.149426 5.591422 4.954163 2.195930 2.263705 0.000000 10.105888 4.505601 3.418472 3.143760 1.426073 5.719022 2.520021 3.207267 4.400910 0.000000 8.936729 3.722773 3.123659 3.078239 2.478533 4.199028 2.814297 3.504890 3.997550 1.540619 0.000000 10.003745 4.890321 4.280213 3.119263 2.333888 6.224702 1.452122 2.458486 3.601291 1.563173 2.522647 0.000000 10.481520 5.931667 4.626158 4.662290 2.407253 6.489164 3.239050 3.311713 5.052707 1.537339 2.569679 2.538934 0.000000 8.912788 2.383206 2.392016 2.398665 3.024890 3.653450 3.600396 4.541453 4.421120 2.631800 1.416401 3.327692 3.897440 0.000000 7.925723 4.770163 4.383488 4.391810 3.706533 3.670146 3.095976 3.279373 3.712448 2.511542 1.401570 3.332287 2.873656 2.397693 0.000000 7.897358 2.623031 3.383954 3.440490 4.414211 2.359472 4.370585 5.169485 4.523532 3.885505 2.440252 4.468893 4.996407 1.397285 2.750009 0.000000 6.779468 4.910490 5.006712 5.047811 4.913230 2.425393 3.973934 4.111967 3.846531 3.814242 2.453009 4.478762 4.252082 2.798556 1.386812 2.402085 0.000000 6.745923 4.006965 4.602401 4.646150 5.195795 1.373752 4.511453 4.972172 4.226533 4.348670 2.826700 4.933766 5.145652 2.424627 2.390205 1.388738 1.388019 0.000000 10.162785 1.355299 1.354373 1.353578 2.894354 4.819156 4.338079 5.497993 5.400697 3.184055 2.598162 3.700413 4.612095 1.520613 3.835724 2.466452 4.314349 3.769967 0.000000 7.833060 4.993488 5.399003 3.885812 4.470621 4.983313 1.351110 2.210741 1.321621 3.443579 3.190875 2.519655 4.383631 3.523870 3.371770 3.927811 3.804219 4.030395 4.286055 0.000000 7.229930 6.812694 6.924406 5.747920 5.532483 5.624721 2.094301 1.323358 1.362469 4.213532 4.090304 3.489363 4.451092 4.903086 3.603960 5.193405 3.999170 4.771501 5.981190 2.095915 0.000000 4.525613 5.900938 6.899371 6.690480 7.473106 1.387175 5.957624 6.128818 4.762147 6.479787 5.043256 6.785703 7.130744 4.715599 4.272803 3.528453 2.943832 2.382239 5.951016 5.148417 5.424121 0.000000 4.026408 6.217778 7.231848 6.622536 7.429072 2.440038 5.266766 5.335867 3.696918 6.314722 5.051010 6.319641 6.961399 4.901385 4.268565 3.943138 3.149887 2.900915 6.143800 4.335535 4.427257 1.394948 0.000000 4.022755 7.016886 8.028020 7.991729 8.729852 2.363144 7.304282 7.378333 6.033197 7.748672 6.289929 8.137208 8.298319 5.956554 5.433040 4.708237 4.052932 3.564022 7.164865 6.513696 6.620869 1.391891 2.423639 0.000000 2.729347 7.558369 8.605902 7.892008 8.664868 3.694328 6.159224 6.024742 4.291017 7.479456 6.309898 7.357844 8.010813 6.259425 5.429299 5.334693 4.351736 4.267891 7.496230 5.205576 4.919539 2.405595 1.392487 2.790352 0.000000 2.728892 8.227110 9.285390 9.071044 9.804729 3.646471 7.973584 7.893838 6.415953 8.726409 7.341748 8.968986 9.200077 7.117107 6.389432 5.923568 5.048479 4.746214 8.353516 7.123314 6.962597 2.408132 2.798416 1.391808 2.422209 0.000000 1.759923 8.453066 9.529312 9.016626 9.764318 4.150486 7.464213 7.286603 5.662549 8.596540 7.338271 8.615001 9.060185 7.234130 6.375477 6.171616 5.158473 5.015621 8.486518 6.553285 6.208307 2.765702 2.407864 2.403006 1.391581 1.391963 0.000000 10.327649 4.271865 3.877149 2.299781 2.401860 6.337296 2.063121 3.314392 3.925193 2.165452 2.885677 1.087277 3.435745 3.229375 3.938568 4.385710 4.938080 5.103633 3.195471 2.656264 4.144070 6.981867 6.544715 8.359481 7.631203 9.235474 8.904125 0.000000 10.781318 5.851953 5.039670 3.940103 2.709169 7.258212 2.078563 2.676759 4.244266 2.184409 3.452744 1.089805 2.615705 4.361195 4.155148 5.538939 5.381194 5.959036 4.631243 3.302834 3.880204 7.767997 7.239100 9.105484 8.196507 9.885548 9.468969 1.771710 0.000000 10.651304 6.069916 4.600057 5.114906 2.790526 6.414059 4.155463 4.191573 5.780769 2.180793 2.776510 3.498836 1.093339 4.028301 2.921841 5.027424 4.200311 5.112578 4.795383 5.171216 5.207102 7.142094 7.168307 8.204954 8.254729 9.173556 9.184024 4.296136 3.678301 0.000000 9.851643 6.535616 5.483837 5.287228 3.354267 6.439826 2.963321 2.605823 4.532333 2.199502 2.936562 2.743928 1.089589 4.343244 2.790959 5.262760 4.082500 5.161614 5.270442 4.119795 3.706398 6.878144 6.565728 8.020245 7.481214 8.789643 8.537411 3.790366 2.764236 1.780524 0.000000 11.466547 6.513146 5.040903 5.009378 2.505786 7.531011 3.731979 3.816986 5.735628 2.135424 3.479964 2.792599 1.091290 4.702690 3.945200 5.909767 5.329185 6.174232 5.160584 4.993097 5.078511 8.183278 7.961682 9.372431 8.988780 10.262657 10.078263 3.614233 2.459798 1.774625 1.762785 0.000000 8.156479 5.766326 5.161888 5.149369 3.983249 4.532416 3.159379 2.927694 3.889465 2.672555 2.147106 3.444775 2.449159 3.383539 1.079201 3.828721 2.113225 3.353693 4.731832 3.719704 3.389263 4.940278 4.806798 6.017125 5.797373 6.839287 6.731711 4.279478 4.034660 2.507430 2.050522 3.510626 0.000000 8.122245 2.215893 3.564924 3.640813 5.107896 2.542100 5.206245 6.100956 5.220884 4.778504 3.425024 5.270449 5.982716 2.160853 3.829800 1.080097 3.368194 2.123219 2.641098 4.610106 6.052636 3.757528 4.298714 4.811261 5.655649 6.053989 6.397622 5.005371 6.349390 6.006940 6.304647 6.845070 4.908276 0.000000 11.620022 4.333655 2.454912 3.253675 0.963221 6.574151 4.410851 5.163733 6.261991 1.967094 2.689070 3.205169 2.594901 3.170635 3.826255 4.489944 4.981936 5.256859 3.052561 5.205610 6.173548 7.602959 7.722338 8.781491 8.997287 9.923315 10.007723 3.330230 3.575442 2.581916 3.640784 2.749617 4.109844 5.163103 0.000000 6.100309 5.955585 6.063424 6.106015 5.838850 2.690622 4.582175 4.423360 4.132081 4.652252 3.427216 5.258369 4.830436 3.880933 2.150005 3.386630 1.082434 2.149455 5.396501 4.403263 4.120713 2.765795 2.943735 3.648752 3.911075 4.472217 4.568788 5.822675 6.073933 4.727288 4.465278 5.911670 2.434491 4.262265 5.891077 0.000000 8.120180 4.228953 4.948168 3.227877 4.473395 4.869938 2.137060 3.237447 2.148865 3.713959 3.338640 2.842805 4.921687 3.238639 3.805888 3.590442 4.122458 3.988811 3.717734 1.078959 3.153994 5.179933 4.485239 6.560147 5.452676 7.255746 6.772135 2.557046 3.727657 5.655601 4.860954 5.503391 4.380632 4.064112 5.206721 4.862723 0.000000 6.845373 7.793990 7.898359 6.810312 6.465381 6.084294 3.134612 2.102210 2.153793 5.102724 4.951071 4.477583 5.107548 5.816489 4.239101 5.990732 4.482963 5.370620 6.980692 3.137475 1.079247 5.676525 4.608536 6.731707 4.827929 6.887512 6.027479 5.194794 4.757681 5.787188 4.216320 5.728231 3.855420 6.859752 7.055319 4.344497 4.166780 0.000000 4.871098 5.636987 6.598547 5.770747 6.607846 2.718387 4.252376 4.422937 2.683335 5.488225 4.337543 5.339544 6.223658 4.245673 3.706653 3.505736 2.856651 2.689751 5.448198 3.261868 3.548195 2.166830 1.083291 3.411567 2.141752 3.881632 3.385374 5.537223 6.253345 6.557437 5.842747 7.171926 4.265642 3.970513 6.996047 2.919503 3.428065 3.903762 0.000000 4.888092 7.073838 8.033223 8.264625 8.969465 2.556751 7.953354 8.089300 6.884207 8.092987 6.586630 8.646364 8.634435 6.161147 5.788952 4.867898 4.414194 3.820007 7.300948 7.234139 7.447568 2.140135 3.396548 1.082834 3.872998 2.159414 3.393175 8.845064 9.635574 8.419208 8.454431 9.716162 6.418436 4.866944 8.912103 4.077119 7.220483 7.609640 4.297256 0.000000 2.869420 8.026050 9.057663 8.118599 8.883183 4.580817 6.016932 5.788930 3.957518 7.656062 6.645424 7.328833 8.162730 6.697295 5.805830 5.926552 4.913700 4.957310 7.894159 5.038224 4.563359 3.388251 2.147781 3.872666 1.082324 3.402063 2.151874 7.613869 8.083960 8.528602 7.549858 9.074775 6.070974 6.295290 9.311951 4.505150 5.366329 4.360053 2.461492 4.955311 0.000000 2.864673 9.120949 10.180322 10.070271 10.781776 4.514586 9.036178 8.922063 7.482273 9.718017 8.315098 10.017181 10.143802 8.075808 7.336015 6.848877 5.979288 5.677491 9.297822 8.203628 7.989469 3.392850 3.880657 2.153342 3.400534 1.082270 2.149946 10.293400 10.930887 10.055165 9.731932 11.216307 7.757295 6.924181 10.853049 5.349851 8.332804 7.857699 4.963836 2.498954 4.292562 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3227902 0.0991119 0.0851120 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= 1319 1319 1319 1319 1319 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.79832804428 -1769.88762954533 -0.089301501049 -1769.88736889926 0.000260646068 -1769.88836266463 -0.000993765364 -1769.88840519980 -0.000042535173 -1769.88842005052 -0.000014850720 -1769.88842247791 -0.000002427387 -1769.88842255025 -0.000000072338 -1769.88842258254 -0.000000032296 -1769.88842258340 -0.000000000856 -1769.88842258350 -0.000000000105 -1769.88842258381 -0.000000000307 -1769.88842258 12 1.763369334731e+03 -9.578223616273e+03 3.335806129880e+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. PT58362.500S Thu Aug 26 14:49:13 2021 GINC-DEPAZ21 PAULAPLA 26-Aug-2021 0 Single Point mefentrifluconazole CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8884226 RMSD=4.479e-09 Dipole=0.5013458,0.0679339,-0.9939754 Quadrupole=-6.709254,0.599955,6.109299,6.5111999,0.0254043,0.6657659 PG=C01[X(C18H15Cl1F3N3O2)] 0 -6.7432180261 0.5745028854 0.4592669994 0 2.7567000804 -2.8501295267 1.3403462224 0 4.1275577815 -2.1938334648 -0.1908988419 0 3.7018524427 -0.9236516882 1.5433594295 0 4.5266726123 0.400951496 -0.7068092299 0 -1.5318961309 -2.0484471476 -0.4851679941 0 1.8145143443 2.3679647291 0.7100175649 0 1.195713241 3.3395249135 -0.0112811508 0 -0.2682689576 2.3528948156 1.4056434648 0 3.2639441539 1.0433746839 -0.8695781064 0 2.0777198336 0.0603780469 -0.8793320813 0 3.1676609692 1.9335945851 0.4117287612 0 3.3242365803 1.9323544652 -2.1223719759 0 1.9856281137 -1.1313949124 -0.1194723485 0 0.9201633681 0.4619987782 -1.5598933539 0 0.7694548225 -1.812346082 -0.0213258701 0 -0.2894709366 -0.2093331225 -1.463213272 0 -0.3701251978 -1.3354394491 -0.6557622131 0 3.1462363899 -1.7599777252 0.6356017246 0 0.9193351298 1.7887495642 1.5398747869 0 -0.0448095005 3.295361978 0.4474454529 0 -2.7215308045 -1.3666474688 -0.274997364 0 -2.7880555417 -0.1795699652 0.454591699 0 -3.876205028 -1.9650245818 -0.7710140222 0 -4.0271179979 0.4159859576 0.676079479 0 -5.1148229044 -1.3730431478 -0.5418562984 0 -5.1799395448 -0.1832492156 0.1776649938 0 3.5241451071 1.3514271233 1.257997939 0 3.8021031249 2.8118623167 0.2942423423 0 3.2916111286 1.3262782349 -3.0317665203 0 2.5222654139 2.6693654595 -2.1517156815 0 4.2729625937 2.4709918059 -2.0958845216 0 0.9426674774 1.3618872523 -2.1551818069 0 0.6835754117 -2.712034009 0.5701097236 0 4.6923234339 -0.1718073291 -1.4633159201 0 -1.1667877126 0.1594359072 -1.9789535006 0 1.1774817433 0.9770545999 2.2021917951 0 -0.8087538637 3.9657946755 0.0845624533 0 -1.8955049655 0.2942580667 0.8449253527 0 -3.7941926967 -2.8896167217 -1.3286279356 0 -4.0896905416 1.3372893809 1.2406237758 0 -6.0198822462 -1.8284957077 -0.9223025033